___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 0.6.3576M |___|_| User: askhl@q002.dcsc.fysik.dtu.dk Date: Thu Apr 30 04:08:21 2009 Arch: x86_64 Pid: 546 Dir: /home/camp/askhl/gpaw/gpaw ase: /home/camp/askhl/ase/ase version: 3.2.0 numpy: /usr/lib64/python2.3/site-packages/numpy units: Angstrom and eV Extra parameters: {'normalize': True, 'usenewlfc': True} Positions: 0 Au 11.0873 10.0000 10.0001 1 Au 7.0906 10.0000 9.9999 2 Au 9.0890 11.9983 9.9999 3 Au 9.0890 8.0017 10.0001 4 Au 9.0891 9.9999 11.9983 5 Au 9.0889 10.0001 8.0017 6 Au 9.0890 12.0218 14.0109 7 Au 9.0890 12.0218 5.9890 8 Au 9.0890 7.9782 14.0110 9 Au 9.0890 7.9782 5.9891 10 Au 13.1000 10.0000 12.0218 11 Au 13.0998 10.0000 7.9783 12 Au 5.0781 10.0000 12.0217 13 Au 5.0780 10.0000 7.9782 14 Au 11.1108 14.0110 10.0000 15 Au 11.1107 5.9891 10.0000 16 Au 7.0672 14.0109 10.0000 17 Au 7.0672 5.9890 10.0000 18 Au 9.0890 14.0109 12.0217 19 Au 9.0890 14.0110 7.9782 20 Au 9.0890 5.9890 12.0218 21 Au 9.0890 5.9891 7.9783 22 Au 11.1108 10.0000 14.0110 23 Au 11.1107 10.0000 5.9892 24 Au 7.0673 10.0000 14.0108 25 Au 7.0672 10.0000 5.9890 26 Au 13.0999 12.0218 10.0000 27 Au 13.0999 7.9782 10.0000 28 Au 5.0781 12.0218 10.0000 29 Au 5.0780 7.9782 10.0000 30 Au 11.2751 12.1861 12.1860 31 Au 11.2750 12.1861 7.8140 32 Au 11.2750 7.8139 12.1861 33 Au 11.2751 7.8139 7.8139 34 Au 6.9029 12.1861 12.1861 35 Au 6.9029 12.1861 7.8139 36 Au 6.9029 7.8139 12.1860 37 Au 6.9029 7.8139 7.8140 38 C 14.1090 12.0200 12.0200 39 O 14.9220 12.8330 12.8330 .------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | Au | | | Au Au O | | | Au Au Au | | | Au C | | | Au AuAu AuAu | | | AuAu Au Au Au | | | Au Au | | | Au Au | | | Au Au Au AuAu | | | Au Au Au Au Au | | | Au | | | Au Au Au | | | Au Au | | .--------------Au--------------------------------. | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / |/ / *------------------------------------------------* Unit Cell: Periodic Length Points Spacing ----------------------------------------- x-axis no 20.0000 112 0.1786 y-axis no 20.0000 112 0.1786 z-axis no 20.0000 112 0.1786 Using the PBE Exchange-Correlation Functional. Spin-Paired Calculation Au-setup: name : Gold id : b12133f335f6ca0d89c4b1ccaa844e9a Z : 79 valence: 11 core : 68 charge : 0.0 file : /home/camp/askhl/setups/Au.PBE.gz cutoffs: 1.32(comp), 2.33(filt), 2.81(core), lmax=2 valence states: energy radius 6s(1) -5.728 1.323 6p(0) -0.775 1.323 5d(10) -6.891 1.323 *s 21.484 1.323 *p 26.436 1.323 *d 20.321 1.323 C-setup: name : Carbon id : 4aa54d4b901d75f77cc0ea3eec22967b Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/camp/askhl/setups/C.PBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2) -13.751 0.635 2p(2) -5.284 0.635 *s 13.461 0.635 *p 21.927 0.635 *d 0.000 0.635 O-setup: name : Oxygen id : c7d727ddbf81696289a2bba6bb064aec Z : 8 valence: 6 core : 2 charge : 0.0 file : /home/camp/askhl/setups/O.PBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -23.961 0.741 2p(4) -9.029 0.741 *s 3.251 0.741 *p 18.182 0.741 *d 0.000 0.741 Total Charge: 0.000000 Fermi Temperature: 0.010000 Mode: lcao Eigen Solver: lcao (direct) Diagonalizer: Lapack Inverse Cholesky: Lapack Poisson Solver: GaussSeidel (Mehrstellen finite-difference stencil) Interpolation: 6th Order Reference Energy: -19633809.731714 Gamma Point Calculation Using Domain Decomposition: 2 x 2 x 1 1 k-point in the Irreducible Part of the Brillouin Zone (total: 1) Linear Mixing Parameter: 0.1 Pulay Mixing with 5 Old Densities Damping of Long Wave Oscillations: 100 Convergence Criteria: Total Energy Change per Atom: 0.001 eV / atom Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 250 Bands to Converge: Occupied States Only Number of Valence Electrons: 428 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 04:09:10 -101.31734 2 17 iter: 2 04:09:34 -1.2 -83.51926 13 8 iter: 3 04:09:57 -1.4 -80.00944 13 7 iter: 4 04:10:17 -1.5 -79.06735 6 4 iter: 5 04:10:38 -1.5 -77.50287 26 5 iter: 6 04:10:59 -2.0 -77.30771 3 5 iter: 7 04:11:19 -2.1 -77.32490 4 4 iter: 8 04:11:39 -2.3 -77.29135 4 4 iter: 9 04:11:59 -2.3 -77.24146 4 4 iter: 10 04:12:20 -2.5 -77.19510 6 5 iter: 11 04:12:39 -3.0 -77.19408 3 3 iter: 12 04:12:58 -3.2 -77.19470 3 3 iter: 13 04:13:16 -3.4 -77.19799 2 2 iter: 14 04:13:33 -3.5 -77.20062 3 2 iter: 15 04:13:51 -3.7 -77.20224 3 2 iter: 16 04:14:09 -3.9 -77.19331 2 2 iter: 17 04:14:27 -4.2 -77.19156 2 2 ------------------------------------ Converged After 17 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -19633809.73171) ------------------------- Kinetic: -504.58947 Potential: +478.35966 External: +0.00000 XC: -52.22842 Entropy (-ST): -0.02389 Local: +1.27862 ------------------------- Free Energy: -77.20350 Zero Kelvin: -77.19156 Fermi Level: -4.4116324832 Band Eigenvalues Occupancy 0 -24.36943 2.00000 1 -14.55610 2.00000 2 -12.90719 2.00000 3 -11.74041 2.00000 4 -11.72034 2.00000 5 -11.71797 2.00000 6 -11.04845 2.00000 7 -10.96841 2.00000 8 -10.93098 2.00000 9 -10.89682 2.00000 10 -10.84709 2.00000 11 -10.81984 2.00000 12 -10.74990 2.00000 13 -10.72382 2.00000 14 -10.71589 2.00000 15 -10.70144 2.00000 16 -10.64444 2.00000 17 -10.50282 2.00000 18 -10.47185 2.00000 19 -10.46439 2.00000 20 -10.34412 2.00000 21 -10.33057 2.00000 22 -10.30050 2.00000 23 -10.22461 2.00000 24 -10.20255 2.00000 25 -10.17551 2.00000 26 -10.11596 2.00000 27 -10.11074 2.00000 28 -10.07403 2.00000 29 -10.05931 2.00000 30 -10.03168 2.00000 31 -10.02931 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130 -7.60686 2.00000 131 -7.58882 2.00000 132 -7.57441 2.00000 133 -7.56775 2.00000 134 -7.54986 2.00000 135 -7.54554 2.00000 136 -7.53930 2.00000 137 -7.53384 2.00000 138 -7.51734 2.00000 139 -7.50204 2.00000 140 -7.44039 2.00000 141 -7.43255 2.00000 142 -7.40472 2.00000 143 -7.38949 2.00000 144 -7.37408 2.00000 145 -7.35520 2.00000 146 -7.31933 2.00000 147 -7.30033 2.00000 148 -7.28746 2.00000 149 -7.25885 2.00000 150 -7.24882 2.00000 151 -7.24194 2.00000 152 -7.23145 2.00000 153 -7.22880 2.00000 154 -7.22123 2.00000 155 -7.17454 2.00000 156 -7.16605 2.00000 157 -7.16069 2.00000 158 -7.13296 2.00000 159 -7.11109 2.00000 160 -7.08193 2.00000 161 -7.06552 2.00000 162 -7.06390 2.00000 163 -7.05944 2.00000 164 -7.05636 2.00000 165 -7.03352 2.00000 166 -7.02867 2.00000 167 -7.02699 2.00000 168 -7.02005 2.00000 169 -7.01751 2.00000 170 -7.01434 2.00000 171 -7.01426 2.00000 172 -7.00684 2.00000 173 -6.99878 2.00000 174 -6.98962 2.00000 175 -6.98418 2.00000 176 -6.97996 2.00000 177 -6.97323 2.00000 178 -6.97133 2.00000 179 -6.96969 2.00000 180 -6.96770 2.00000 181 -6.96496 2.00000 182 -6.95756 2.00000 183 -6.95733 2.00000 184 -6.94924 2.00000 185 -6.94707 2.00000 186 -6.91257 2.00000 187 -6.91057 2.00000 188 -6.87568 2.00000 189 -6.85148 2.00000 190 -6.70755 2.00000 191 -6.69534 2.00000 192 -6.68976 2.00000 193 -6.68317 2.00000 194 -6.62615 2.00000 195 -6.62118 2.00000 196 -6.61697 2.00000 197 -6.61662 2.00000 198 -6.57311 2.00000 199 -6.55819 2.00000 200 -6.52524 2.00000 201 -6.42523 2.00000 202 -6.41415 2.00000 203 -6.39576 2.00000 204 -6.38366 2.00000 205 -6.00085 2.00000 206 -5.99782 2.00000 207 -5.84999 2.00000 208 -5.81951 2.00000 209 -5.77168 2.00000 210 -5.70434 2.00000 211 -5.15220 2.00000 212 -4.50268 1.99978 213 -4.42107 1.43960 214 -4.40216 0.55868 215 -4.34226 0.00194 216 -4.16328 0.00000 217 -4.13839 0.00000 218 -4.07079 0.00000 219 -3.93396 0.00000 220 -3.78413 0.00000 221 -3.77995 0.00000 222 -3.62388 0.00000 223 -3.07307 0.00000 224 -3.03202 0.00000 225 -2.78020 0.00000 226 -2.40011 0.00000 227 -2.32538 0.00000 228 -2.17148 0.00000 229 -1.97300 0.00000 230 -1.89526 0.00000 231 -1.64981 0.00000 232 -1.43008 0.00000 233 -1.36092 0.00000 234 -1.13269 0.00000 235 -0.61695 0.00000 236 -0.48672 0.00000 237 -0.32205 0.00000 238 -0.28693 0.00000 239 0.52694 0.00000 240 0.61745 0.00000 241 0.66462 0.00000 242 0.68217 0.00000 243 0.87361 0.00000 244 1.03757 0.00000 245 1.12813 0.00000 246 1.22814 0.00000 247 1.33253 0.00000 248 1.42996 0.00000 249 1.58300 0.00000 Total Charge: 0.000000 electrons Dipole Moment: [-0.67748707 -0.29439449 -0.29438913] Forces in eV/Ang: 0 Au -0.32691 -0.19916 -0.19955 1 Au 0.11431 0.04066 0.04102 2 Au 0.04266 -0.08829 0.05551 3 Au 0.10621 0.13015 -0.06572 4 Au 0.04227 0.05550 -0.08840 5 Au 0.10657 -0.06573 0.13022 6 Au -0.05280 -0.12113 0.02024 7 Au -0.05712 -0.05315 -0.15582 8 Au -0.05031 0.07735 -0.02421 9 Au -0.00128 0.10709 -0.06410 10 Au 0.54256 0.03124 0.44057 11 Au -0.00675 0.00054 0.12135 12 Au -0.01660 0.02596 0.00969 13 Au 0.02957 -0.18447 0.26553 14 Au -0.18267 -0.03647 0.01728 15 Au -0.15722 -0.08696 0.00409 16 Au 0.02510 0.08513 -0.01524 17 Au 0.23016 -0.07786 0.09571 18 Au -0.05285 0.02021 -0.12114 19 Au -0.05038 -0.02422 0.07735 20 Au -0.05710 -0.15578 -0.05319 21 Au -0.00126 -0.06407 0.10709 22 Au -0.18257 0.01728 -0.03645 23 Au -0.15726 0.00410 -0.08703 24 Au 0.02511 -0.01520 0.08519 25 Au 0.23015 0.09571 -0.07782 26 Au 0.54261 0.44051 0.03125 27 Au -0.00676 0.12129 0.00057 28 Au -0.01656 0.00971 0.02591 29 Au 0.02956 0.26556 -0.18453 30 Au -0.49966 0.13888 0.13893 31 Au -0.04073 -0.20143 0.28002 32 Au -0.04064 0.27997 -0.20145 33 Au -0.10852 0.10666 0.10678 34 Au 0.08394 -0.08429 -0.08441 35 Au -0.01937 0.00651 -0.04430 36 Au -0.01929 -0.04435 0.00647 37 Au 0.01131 0.11322 0.11318 38 C 5.34876 4.79660 4.79660 39 O -5.55013 -5.43409 -5.43409 Positions: 0 Au 11.0827 9.9972 9.9972 1 Au 7.0923 10.0006 10.0005 2 Au 9.0896 11.9971 10.0007 3 Au 9.0905 8.0035 9.9991 4 Au 9.0897 10.0007 11.9971 5 Au 9.0904 9.9991 8.0035 6 Au 9.0882 12.0200 14.0111 7 Au 9.0882 12.0211 5.9868 8 Au 9.0883 7.9793 14.0106 9 Au 9.0890 7.9798 5.9882 10 Au 13.1077 10.0004 12.0281 11 Au 13.0997 10.0000 7.9800 12 Au 5.0779 10.0004 12.0219 13 Au 5.0784 9.9974 7.9820 14 Au 11.1082 14.0104 10.0003 15 Au 11.1085 5.9879 10.0000 16 Au 7.0676 14.0121 9.9998 17 Au 7.0705 5.9879 10.0014 18 Au 9.0882 14.0111 12.0200 19 Au 9.0883 14.0106 7.9793 20 Au 9.0882 5.9868 12.0211 21 Au 9.0890 5.9882 7.9798 22 Au 11.1082 10.0003 14.0105 23 Au 11.1085 10.0000 5.9879 24 Au 7.0676 9.9998 14.0121 25 Au 7.0704 10.0014 5.9879 26 Au 13.1077 12.0281 10.0005 27 Au 13.0998 7.9800 10.0000 28 Au 5.0779 12.0219 10.0004 29 Au 5.0785 7.9820 9.9974 30 Au 11.2679 12.1880 12.1880 31 Au 11.2745 12.1832 7.8180 32 Au 11.2745 7.8179 12.1832 33 Au 11.2735 7.8155 7.8155 34 Au 6.9041 12.1849 12.1849 35 Au 6.9027 12.1861 7.8133 36 Au 6.9027 7.8133 12.1861 37 Au 6.9031 7.8156 7.8156 38 C 14.1338 12.0422 12.0422 39 O 14.8986 12.8101 12.8101 .------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | Au | | | Au Au O | | | Au Au Au | | | Au C | | | Au AuAu AuAu | | | AuAu Au Au Au | | | Au Au | | | AuAu | | | Au Au Au AuAu | | | Au Au Au Au Au | | | Au | | | Au Au Au | | | Au Au | | .--------------Au--------------------------------. | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / |/ / *------------------------------------------------* Unit Cell: Periodic Length Points Spacing ----------------------------------------- x-axis no 20.0000 112 0.1786 y-axis no 20.0000 112 0.1786 z-axis no 20.0000 112 0.1786 Using the PBE Exchange-Correlation Functional. Spin-Paired Calculation Au-setup: name : Gold id : b12133f335f6ca0d89c4b1ccaa844e9a Z : 79 valence: 11 core : 68 charge : 0.0 file : /home/camp/askhl/setups/Au.PBE.gz cutoffs: 1.32(comp), 2.33(filt), 2.81(core), lmax=2 valence states: energy radius 6s(1) -5.728 1.323 6p(0) -0.775 1.323 5d(10) -6.891 1.323 *s 21.484 1.323 *p 26.436 1.323 *d 20.321 1.323 C-setup: name : Carbon id : 4aa54d4b901d75f77cc0ea3eec22967b Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/camp/askhl/setups/C.PBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2) -13.751 0.635 2p(2) -5.284 0.635 *s 13.461 0.635 *p 21.927 0.635 *d 0.000 0.635 O-setup: name : Oxygen id : c7d727ddbf81696289a2bba6bb064aec Z : 8 valence: 6 core : 2 charge : 0.0 file : /home/camp/askhl/setups/O.PBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -23.961 0.741 2p(4) -9.029 0.741 *s 3.251 0.741 *p 18.182 0.741 *d 0.000 0.741 Total Charge: 0.000000 Fermi Temperature: 0.010000 Mode: lcao Eigen Solver: lcao (direct) Diagonalizer: Lapack Inverse Cholesky: Lapack Poisson Solver: GaussSeidel (Mehrstellen finite-difference stencil) Interpolation: 6th Order Reference Energy: -19633809.731714 Gamma Point Calculation Using Domain Decomposition: 2 x 2 x 1 1 k-point in the Irreducible Part of the Brillouin Zone (total: 1) Linear Mixing Parameter: 0.1 Pulay Mixing with 5 Old Densities Damping of Long Wave Oscillations: 100 Convergence Criteria: Total Energy Change per Atom: 0.001 eV / atom Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 250 Bands to Converge: Occupied States Only Number of Valence Electrons: 428 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 04:15:17 -78.43156 8 6 iter: 2 04:15:39 -2.3 -77.97268 9 6 iter: 3 04:15:58 -2.6 -77.93333 3 3 iter: 4 04:16:16 -2.8 -77.91665 3 3 iter: 5 04:16:35 -3.0 -77.91012 3 3 iter: 6 04:16:54 -3.3 -77.90628 3 3 iter: 7 04:17:12 -3.2 -77.90559 2 3 iter: 8 04:17:31 -3.7 -77.90406 2 3 iter: 9 04:17:49 -4.0 -77.90480 2 2 iter: 10 04:18:07 -4.0 -77.90532 2 2 ------------------------------------ Converged After 10 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -19633809.73171) ------------------------- Kinetic: -501.49541 Potential: +475.45239 External: +0.00000 XC: -53.20047 Entropy (-ST): -0.02393 Local: +1.35013 ------------------------- Free Energy: -77.91729 Zero Kelvin: -77.90532 Fermi Level: -4.38644567901 Band Eigenvalues Occupancy 0 -25.57832 2.00000 1 -14.46523 2.00000 2 -12.88408 2.00000 3 -11.74326 2.00000 4 -11.69412 2.00000 5 -11.68750 2.00000 6 -11.21894 2.00000 7 -10.96096 2.00000 8 -10.90300 2.00000 9 -10.88777 2.00000 10 -10.82948 2.00000 11 -10.80423 2.00000 12 -10.72155 2.00000 13 -10.69887 2.00000 14 -10.68491 2.00000 15 -10.67679 2.00000 16 -10.64345 2.00000 17 -10.47273 2.00000 18 -10.44293 2.00000 19 -10.43435 2.00000 20 -10.31572 2.00000 21 -10.30926 2.00000 22 -10.28326 2.00000 23 -10.22498 2.00000 24 -10.18473 2.00000 25 -10.14320 2.00000 26 -10.08611 2.00000 27 -10.08287 2.00000 28 -10.04400 2.00000 29 -10.03267 2.00000 30 -10.00555 2.00000 31 -9.99669 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-2.69714 0.00000 226 -2.37170 0.00000 227 -2.29735 0.00000 228 -2.14571 0.00000 229 -1.95367 0.00000 230 -1.86472 0.00000 231 -1.62180 0.00000 232 -1.40469 0.00000 233 -1.32780 0.00000 234 -1.10963 0.00000 235 -0.58769 0.00000 236 -0.46055 0.00000 237 -0.30675 0.00000 238 -0.26423 0.00000 239 0.55739 0.00000 240 0.64024 0.00000 241 0.68392 0.00000 242 0.70996 0.00000 243 0.91032 0.00000 244 1.07544 0.00000 245 1.16030 0.00000 246 1.25427 0.00000 247 1.35883 0.00000 248 1.45469 0.00000 249 1.59700 0.00000 Total Charge: -0.000000 electrons Dipole Moment: [-0.48435048 -0.21013189 -0.21011798] Forces in eV/Ang: 0 Au -0.19407 -0.13619 -0.13655 1 Au 0.10253 0.04579 0.04612 2 Au 0.02380 -0.06455 0.02669 3 Au 0.08013 0.08246 -0.03010 4 Au 0.02343 0.02667 -0.06463 5 Au 0.08045 -0.03012 0.08250 6 Au -0.06440 -0.10658 0.03319 7 Au -0.04674 -0.03573 -0.13422 8 Au -0.05340 0.05526 -0.03226 9 Au -0.00402 0.08732 -0.05256 10 Au 0.44102 0.09178 0.33871 11 Au -0.00610 0.01066 0.12109 12 Au -0.01042 0.02103 0.01293 13 Au 0.03574 -0.15504 0.23364 14 Au -0.14339 -0.04153 0.02647 15 Au -0.14033 -0.07701 0.00958 16 Au 0.01728 0.07741 -0.01899 17 Au 0.20986 -0.06101 0.09098 18 Au -0.06444 0.03315 -0.10656 19 Au -0.05346 -0.03229 0.05523 20 Au -0.04671 -0.13417 -0.03573 21 Au -0.00399 -0.05253 0.08730 22 Au -0.14331 0.02646 -0.04150 23 Au -0.14035 0.00958 -0.07709 24 Au 0.01727 -0.01897 0.07750 25 Au 0.20985 0.09099 -0.06099 26 Au 0.44107 0.33865 0.09180 27 Au -0.00612 0.12109 0.01070 28 Au -0.01037 0.01291 0.02099 29 Au 0.03574 0.23370 -0.15508 30 Au -0.44573 0.07004 0.07011 31 Au -0.05475 -0.19214 0.26421 32 Au -0.05467 0.26419 -0.19214 33 Au -0.10050 0.09760 0.09769 34 Au 0.08223 -0.08181 -0.08188 35 Au -0.01179 0.00008 -0.03399 36 Au -0.01173 -0.03400 0.00008 37 Au 0.03103 0.10200 0.10193 38 C 4.56138 3.96375 3.96376 39 O -4.72676 -4.59439 -4.59442 Forces in eV/Ang: 0 Au -0.19407 -0.13619 -0.13655 1 Au 0.10253 0.04579 0.04612 2 Au 0.02380 -0.06455 0.02669 3 Au 0.08013 0.08246 -0.03010 4 Au 0.02343 0.02667 -0.06463 5 Au 0.08045 -0.03012 0.08250 6 Au -0.06440 -0.10658 0.03319 7 Au -0.04674 -0.03573 -0.13422 8 Au -0.05340 0.05526 -0.03226 9 Au -0.00402 0.08732 -0.05256 10 Au 0.44102 0.09178 0.33871 11 Au -0.00610 0.01066 0.12109 12 Au -0.01042 0.02103 0.01293 13 Au 0.03574 -0.15504 0.23364 14 Au -0.14339 -0.04153 0.02647 15 Au -0.14033 -0.07701 0.00958 16 Au 0.01728 0.07741 -0.01899 17 Au 0.20986 -0.06101 0.09098 18 Au -0.06444 0.03315 -0.10656 19 Au -0.05346 -0.03229 0.05523 20 Au -0.04671 -0.13417 -0.03573 21 Au -0.00399 -0.05253 0.08730 22 Au -0.14331 0.02646 -0.04150 23 Au -0.14035 0.00958 -0.07709 24 Au 0.01727 -0.01897 0.07750 25 Au 0.20985 0.09099 -0.06099 26 Au 0.44107 0.33865 0.09180 27 Au -0.00612 0.12109 0.01070 28 Au -0.01037 0.01291 0.02099 29 Au 0.03574 0.23370 -0.15508 30 Au -0.44573 0.07004 0.07011 31 Au -0.05475 -0.19214 0.26421 32 Au -0.05467 0.26419 -0.19214 33 Au -0.10050 0.09760 0.09769 34 Au 0.08223 -0.08181 -0.08188 35 Au -0.01179 0.00008 -0.03399 36 Au -0.01173 -0.03400 0.00008 37 Au 0.03103 0.10200 0.10193 38 C 4.56138 3.96375 3.96376 39 O -4.72676 -4.59439 -4.59442 Positions: 0 Au 11.0650 9.9848 9.9848 1 Au 7.1016 10.0047 10.0047 2 Au 9.0918 11.9912 10.0032 3 Au 9.0978 8.0110 9.9964 4 Au 9.0918 10.0032 11.9912 5 Au 9.0977 9.9964 8.0110 6 Au 9.0824 12.0104 14.0141 7 Au 9.0839 12.0178 5.9746 8 Au 9.0834 7.9843 14.0077 9 Au 9.0886 7.9877 5.9835 10 Au 13.1390 10.0069 12.0522 11 Au 13.0992 10.0009 7.9910 12 Au 5.0770 10.0023 12.0230 13 Au 5.0817 9.9833 8.0031 14 Au 11.0952 14.0067 10.0026 15 Au 11.0958 5.9809 10.0009 16 Au 7.0692 14.0191 9.9981 17 Au 7.0895 5.9824 10.0096 18 Au 9.0824 14.0141 12.0104 19 Au 9.0834 14.0077 7.9843 20 Au 9.0839 5.9746 12.0178 21 Au 9.0886 5.9835 7.9877 22 Au 11.0952 10.0026 14.0067 23 Au 11.0958 10.0009 5.9809 24 Au 7.0692 9.9981 14.0191 25 Au 7.0895 10.0096 5.9824 26 Au 13.1390 12.0522 10.0069 27 Au 13.0992 7.9909 10.0010 28 Au 5.0769 12.0231 10.0023 29 Au 5.0817 8.0032 9.9833 30 Au 11.2289 12.1942 12.1942 31 Au 11.2695 12.1658 7.8419 32 Au 11.2695 7.8419 12.1658 33 Au 11.2644 7.8243 7.8243 34 Au 6.9116 12.1775 12.1774 35 Au 6.9016 12.1862 7.8102 36 Au 6.9016 7.8102 12.1862 37 Au 6.9059 7.8248 7.8248 38 C 14.1600 12.0636 12.0636 39 O 14.8748 12.7873 12.7873 .------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | Au | | | Au Au O | | | Au Au Au | | | Au C | | | Au AuAu AuAu | | | AuAu Au Au Au | | | Au Au | | | AuAu | | | Au Au Au AuAu | | | Au Au Au Au Au | | | Au | | | Au Au Au | | | Au Au | | .--------------Au--------------------------------. | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / |/ / *------------------------------------------------* Unit Cell: Periodic Length Points Spacing ----------------------------------------- x-axis no 20.0000 112 0.1786 y-axis no 20.0000 112 0.1786 z-axis no 20.0000 112 0.1786 Using the PBE Exchange-Correlation Functional. Spin-Paired Calculation Au-setup: name : Gold id : b12133f335f6ca0d89c4b1ccaa844e9a Z : 79 valence: 11 core : 68 charge : 0.0 file : /home/camp/askhl/setups/Au.PBE.gz cutoffs: 1.32(comp), 2.33(filt), 2.81(core), lmax=2 valence states: energy radius 6s(1) -5.728 1.323 6p(0) -0.775 1.323 5d(10) -6.891 1.323 *s 21.484 1.323 *p 26.436 1.323 *d 20.321 1.323 C-setup: name : Carbon id : 4aa54d4b901d75f77cc0ea3eec22967b Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/camp/askhl/setups/C.PBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2) -13.751 0.635 2p(2) -5.284 0.635 *s 13.461 0.635 *p 21.927 0.635 *d 0.000 0.635 O-setup: name : Oxygen id : c7d727ddbf81696289a2bba6bb064aec Z : 8 valence: 6 core : 2 charge : 0.0 file : /home/camp/askhl/setups/O.PBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -23.961 0.741 2p(4) -9.029 0.741 *s 3.251 0.741 *p 18.182 0.741 *d 0.000 0.741 Total Charge: 0.000000 Fermi Temperature: 0.010000 Mode: lcao Eigen Solver: lcao (direct) Diagonalizer: Lapack Inverse Cholesky: Lapack Poisson Solver: GaussSeidel (Mehrstellen finite-difference stencil) Interpolation: 6th Order Reference Energy: -19633809.731714 Gamma Point Calculation Using Domain Decomposition: 2 x 2 x 1 1 k-point in the Irreducible Part of the Brillouin Zone (total: 1) Linear Mixing Parameter: 0.1 Pulay Mixing with 5 Old Densities Damping of Long Wave Oscillations: 100 Convergence Criteria: Total Energy Change per Atom: 0.001 eV / atom Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 250 Bands to Converge: Occupied States Only Number of Valence Electrons: 428 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 04:18:59 -78.96551 8 6 iter: 2 04:19:21 -2.4 -78.58641 8 6 iter: 3 04:19:41 -2.7 -78.53278 4 4 iter: 4 04:19:59 -2.8 -78.51804 2 3 iter: 5 04:20:18 -3.0 -78.51180 2 3 iter: 6 04:20:37 -3.2 -78.50754 3 3 iter: 7 04:20:56 -3.3 -78.50774 2 3 iter: 8 04:21:14 -3.6 -78.50680 2 3 iter: 9 04:21:32 -3.9 -78.50722 2 2 iter: 10 04:21:50 -4.1 -78.50782 2 2 ------------------------------------ Converged After 10 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -19633809.73171) ------------------------- Kinetic: -494.77595 Potential: +469.63788 External: +0.00000 XC: -54.74660 Entropy (-ST): -0.02222 Local: +1.38796 ------------------------- Free Energy: -78.51893 Zero Kelvin: -78.50782 Fermi Level: -4.36608620521 Band Eigenvalues Occupancy 0 -26.94323 2.00000 1 -14.42484 2.00000 2 -12.90447 2.00000 3 -11.80866 2.00000 4 -11.70270 2.00000 5 -11.67655 2.00000 6 -11.43496 2.00000 7 -10.97993 2.00000 8 -10.93526 2.00000 9 -10.89025 2.00000 10 -10.87935 2.00000 11 -10.79719 2.00000 12 -10.71922 2.00000 13 -10.69991 2.00000 14 -10.67126 2.00000 15 -10.67024 2.00000 16 -10.64196 2.00000 17 -10.51286 2.00000 18 -10.49797 2.00000 19 -10.42469 2.00000 20 -10.40690 2.00000 21 -10.39860 2.00000 22 -10.29250 2.00000 23 -10.27063 2.00000 24 -10.21131 2.00000 25 -10.10753 2.00000 26 -10.08337 2.00000 27 -10.07096 2.00000 28 -10.02479 2.00000 29 -10.01481 2.00000 30 -9.98173 2.00000 31 -9.96471 2.00000 32 -9.95414 2.00000 33 -9.94121 2.00000 34 -9.93504 2.00000 35 -9.90616 2.00000 36 -9.88868 2.00000 37 -9.88634 2.00000 38 -9.87269 2.00000 39 -9.86525 2.00000 40 -9.85890 2.00000 41 -9.83804 2.00000 42 -9.82939 2.00000 43 -9.79731 2.00000 44 -9.79365 2.00000 45 -9.76080 2.00000 46 -9.65775 2.00000 47 -9.65739 2.00000 48 -9.52108 2.00000 49 -9.51468 2.00000 50 -9.49824 2.00000 51 -9.49673 2.00000 52 -9.46523 2.00000 53 -9.44531 2.00000 54 -9.43012 2.00000 55 -9.26868 2.00000 56 -9.23675 2.00000 57 -9.22328 2.00000 58 -9.21910 2.00000 59 -9.20840 2.00000 60 -9.20158 2.00000 61 -9.18779 2.00000 62 -9.16466 2.00000 63 -9.16233 2.00000 64 -9.14487 2.00000 65 -9.13798 2.00000 66 -9.11800 2.00000 67 -9.10636 2.00000 68 -9.09160 2.00000 69 -9.08254 2.00000 70 -9.05871 2.00000 71 -9.04715 2.00000 72 -9.01815 2.00000 73 -9.00223 2.00000 74 -8.99890 2.00000 75 -8.99710 2.00000 76 -8.95378 2.00000 77 -8.95181 2.00000 78 -8.90032 2.00000 79 -8.88770 2.00000 80 -8.87037 2.00000 81 -8.80655 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130 -7.56347 2.00000 131 -7.55241 2.00000 132 -7.52680 2.00000 133 -7.51956 2.00000 134 -7.49566 2.00000 135 -7.49282 2.00000 136 -7.48682 2.00000 137 -7.47103 2.00000 138 -7.47021 2.00000 139 -7.43967 2.00000 140 -7.40278 2.00000 141 -7.39166 2.00000 142 -7.34224 2.00000 143 -7.33229 2.00000 144 -7.31113 2.00000 145 -7.28285 2.00000 146 -7.25734 2.00000 147 -7.24957 2.00000 148 -7.24272 2.00000 149 -7.21051 2.00000 150 -7.20150 2.00000 151 -7.18582 2.00000 152 -7.17571 2.00000 153 -7.17371 2.00000 154 -7.16547 2.00000 155 -7.14688 2.00000 156 -7.11753 2.00000 157 -7.11284 2.00000 158 -7.08453 2.00000 159 -7.06338 2.00000 160 -7.02833 2.00000 161 -7.01973 2.00000 162 -7.01171 2.00000 163 -6.99917 2.00000 164 -6.99854 2.00000 165 -6.97745 2.00000 166 -6.96709 2.00000 167 -6.96615 2.00000 168 -6.96370 2.00000 169 -6.95378 2.00000 170 -6.94864 2.00000 171 -6.94780 2.00000 172 -6.94748 2.00000 173 -6.93659 2.00000 174 -6.93622 2.00000 175 -6.93240 2.00000 176 -6.91751 2.00000 177 -6.91062 2.00000 178 -6.90318 2.00000 179 -6.90197 2.00000 180 -6.90155 2.00000 181 -6.89957 2.00000 182 -6.89931 2.00000 183 -6.89580 2.00000 184 -6.89404 2.00000 185 -6.88248 2.00000 186 -6.85459 2.00000 187 -6.84175 2.00000 188 -6.80739 2.00000 189 -6.78537 2.00000 190 -6.65613 2.00000 191 -6.63789 2.00000 192 -6.62971 2.00000 193 -6.62428 2.00000 194 -6.58041 2.00000 195 -6.56883 2.00000 196 -6.56823 2.00000 197 -6.56017 2.00000 198 -6.51525 2.00000 199 -6.48740 2.00000 200 -6.46473 2.00000 201 -6.37392 2.00000 202 -6.34767 2.00000 203 -6.34137 2.00000 204 -6.33541 2.00000 205 -5.95722 2.00000 206 -5.94431 2.00000 207 -5.79426 2.00000 208 -5.76193 2.00000 209 -5.70081 2.00000 210 -5.64617 2.00000 211 -5.15063 2.00000 212 -4.45022 1.99956 213 -4.37746 1.51451 214 -4.35472 0.48591 215 -4.25315 0.00002 216 -4.10696 0.00000 217 -4.08777 0.00000 218 -3.97750 0.00000 219 -3.87533 0.00000 220 -3.70099 0.00000 221 -3.69162 0.00000 222 -3.54543 0.00000 223 -3.03710 0.00000 224 -2.88430 0.00000 225 -2.57394 0.00000 226 -2.35015 0.00000 227 -2.25843 0.00000 228 -2.11135 0.00000 229 -1.93434 0.00000 230 -1.82218 0.00000 231 -1.58191 0.00000 232 -1.36080 0.00000 233 -1.26376 0.00000 234 -1.10513 0.00000 235 -0.54274 0.00000 236 -0.45051 0.00000 237 -0.31397 0.00000 238 -0.25161 0.00000 239 0.56086 0.00000 240 0.64027 0.00000 241 0.69704 0.00000 242 0.74568 0.00000 243 0.95228 0.00000 244 1.12246 0.00000 245 1.19941 0.00000 246 1.27204 0.00000 247 1.37480 0.00000 248 1.48636 0.00000 249 1.59883 0.00000 Total Charge: -0.000000 electrons Dipole Moment: [-0.28286922 -0.12146336 -0.12145803] Forces in eV/Ang: 0 Au 0.28642 0.08163 0.08153 1 Au 0.03331 0.07511 0.07515 2 Au -0.05425 0.04403 -0.01458 3 Au -0.02533 -0.11769 0.03849 4 Au -0.05431 -0.01457 0.04408 5 Au -0.02524 0.03850 -0.11766 6 Au -0.14792 -0.02241 0.08928 7 Au 0.01365 0.03673 -0.03256 8 Au -0.03507 -0.01315 -0.07138 9 Au -0.02013 -0.02158 0.00003 10 Au 0.14397 0.17874 0.15012 11 Au -0.01309 0.05060 0.07750 12 Au 0.01512 0.00656 0.03560 13 Au 0.07124 0.02106 0.04447 14 Au -0.03881 -0.04858 0.01923 15 Au -0.04984 -0.03239 0.03205 16 Au -0.03168 0.03293 -0.02160 17 Au 0.08280 0.01409 0.05442 18 Au -0.14793 0.08926 -0.02234 19 Au -0.03513 -0.07141 -0.01321 20 Au 0.01370 -0.03254 0.03676 21 Au -0.02012 0.00004 -0.02160 22 Au -0.03890 0.01921 -0.04865 23 Au -0.04976 0.03203 -0.03248 24 Au -0.03174 -0.02158 0.03302 25 Au 0.08286 0.05445 0.01414 26 Au 0.14406 0.15015 0.17876 27 Au -0.01318 0.07761 0.05063 28 Au 0.01519 0.03551 0.00653 29 Au 0.07116 0.04443 0.02103 30 Au -0.10696 -0.09287 -0.09283 31 Au -0.07291 -0.14674 0.18142 32 Au -0.07290 0.18148 -0.14673 33 Au -0.06938 0.05104 0.05103 34 Au 0.06160 -0.06272 -0.06273 35 Au -0.03205 -0.01918 -0.01184 36 Au -0.03205 -0.01184 -0.01914 37 Au 0.12920 0.02670 0.02667 38 C 2.80903 2.16849 2.16849 39 O -2.88586 -2.76978 -2.76984 Forces in eV/Ang: 0 Au 0.28642 0.08163 0.08153 1 Au 0.03331 0.07511 0.07515 2 Au -0.05425 0.04403 -0.01458 3 Au -0.02533 -0.11769 0.03849 4 Au -0.05431 -0.01457 0.04408 5 Au -0.02524 0.03850 -0.11766 6 Au -0.14792 -0.02241 0.08928 7 Au 0.01365 0.03673 -0.03256 8 Au -0.03507 -0.01315 -0.07138 9 Au -0.02013 -0.02158 0.00003 10 Au 0.14397 0.17874 0.15012 11 Au -0.01309 0.05060 0.07750 12 Au 0.01512 0.00656 0.03560 13 Au 0.07124 0.02106 0.04447 14 Au -0.03881 -0.04858 0.01923 15 Au -0.04984 -0.03239 0.03205 16 Au -0.03168 0.03293 -0.02160 17 Au 0.08280 0.01409 0.05442 18 Au -0.14793 0.08926 -0.02234 19 Au -0.03513 -0.07141 -0.01321 20 Au 0.01370 -0.03254 0.03676 21 Au -0.02012 0.00004 -0.02160 22 Au -0.03890 0.01921 -0.04865 23 Au -0.04976 0.03203 -0.03248 24 Au -0.03174 -0.02158 0.03302 25 Au 0.08286 0.05445 0.01414 26 Au 0.14406 0.15015 0.17876 27 Au -0.01318 0.07761 0.05063 28 Au 0.01519 0.03551 0.00653 29 Au 0.07116 0.04443 0.02103 30 Au -0.10696 -0.09287 -0.09283 31 Au -0.07291 -0.14674 0.18142 32 Au -0.07290 0.18148 -0.14673 33 Au -0.06938 0.05104 0.05103 34 Au 0.06160 -0.06272 -0.06273 35 Au -0.03205 -0.01918 -0.01184 36 Au -0.03205 -0.01184 -0.01914 37 Au 0.12920 0.02670 0.02667 38 C 2.80903 2.16849 2.16849 39 O -2.88586 -2.76978 -2.76984 Positions: 0 Au 11.0613 9.9785 9.9785 1 Au 7.1092 10.0100 10.0100 2 Au 9.0917 11.9884 10.0044 3 Au 9.1022 8.0127 9.9956 4 Au 9.0917 10.0044 11.9884 5 Au 9.1022 9.9956 8.0127 6 Au 9.0737 12.0028 14.0190 7 Au 9.0813 12.0166 5.9649 8 Au 9.0789 7.9875 14.0034 9 Au 9.0877 7.9927 5.9801 10 Au 13.1648 10.0169 12.0732 11 Au 13.0984 10.0032 8.0012 12 Au 5.0767 10.0039 12.0250 13 Au 5.0862 9.9739 8.0196 14 Au 11.0847 14.0025 10.0049 15 Au 11.0852 5.9749 10.0025 16 Au 7.0693 14.0251 9.9962 17 Au 7.1056 5.9789 10.0172 18 Au 9.0737 14.0190 12.0028 19 Au 9.0789 14.0034 7.9875 20 Au 9.0813 5.9649 12.0166 21 Au 9.0878 5.9801 7.9927 22 Au 11.0847 10.0049 14.0025 23 Au 11.0851 10.0025 5.9749 24 Au 7.0693 9.9962 14.0251 25 Au 7.1056 10.0172 5.9789 26 Au 13.1648 12.0732 10.0169 27 Au 13.0984 8.0012 10.0032 28 Au 5.0767 12.0250 10.0038 29 Au 5.0862 8.0196 9.9739 30 Au 11.1979 12.1957 12.1957 31 Au 11.2637 12.1489 7.8646 32 Au 11.2637 7.8646 12.1489 33 Au 11.2558 7.8322 7.8322 34 Au 6.9188 12.1702 12.1702 35 Au 6.8998 12.1856 7.8076 36 Au 6.8999 7.8076 12.1856 37 Au 6.9118 7.8322 7.8322 38 C 14.1904 12.0819 12.0819 39 O 14.8505 12.7648 12.7648 .------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | Au | | | Au Au O | | | Au Au Au | | | Au C | | | Au AuAu AuAu | | | AuAu Au Au Au | | | Au Au | | | AuAu | | | Au Au Au AuAu | | | Au Au Au Au Au | | | Au | | | Au Au Au | | | Au Au | | .--------------Au--------------------------------. | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / |/ / *------------------------------------------------* Unit Cell: Periodic Length Points Spacing ----------------------------------------- x-axis no 20.0000 112 0.1786 y-axis no 20.0000 112 0.1786 z-axis no 20.0000 112 0.1786 Using the PBE Exchange-Correlation Functional. Spin-Paired Calculation Au-setup: name : Gold id : b12133f335f6ca0d89c4b1ccaa844e9a Z : 79 valence: 11 core : 68 charge : 0.0 file : /home/camp/askhl/setups/Au.PBE.gz cutoffs: 1.32(comp), 2.33(filt), 2.81(core), lmax=2 valence states: energy radius 6s(1) -5.728 1.323 6p(0) -0.775 1.323 5d(10) -6.891 1.323 *s 21.484 1.323 *p 26.436 1.323 *d 20.321 1.323 C-setup: name : Carbon id : 4aa54d4b901d75f77cc0ea3eec22967b Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/camp/askhl/setups/C.PBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2) -13.751 0.635 2p(2) -5.284 0.635 *s 13.461 0.635 *p 21.927 0.635 *d 0.000 0.635 O-setup: name : Oxygen id : c7d727ddbf81696289a2bba6bb064aec Z : 8 valence: 6 core : 2 charge : 0.0 file : /home/camp/askhl/setups/O.PBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -23.961 0.741 2p(4) -9.029 0.741 *s 3.251 0.741 *p 18.182 0.741 *d 0.000 0.741 Total Charge: 0.000000 Fermi Temperature: 0.010000 Mode: lcao Eigen Solver: lcao (direct) Diagonalizer: Lapack Inverse Cholesky: Lapack Poisson Solver: GaussSeidel (Mehrstellen finite-difference stencil) Interpolation: 6th Order Reference Energy: -19633809.731714 Gamma Point Calculation Using Domain Decomposition: 2 x 2 x 1 1 k-point in the Irreducible Part of the Brillouin Zone (total: 1) Linear Mixing Parameter: 0.1 Pulay Mixing with 5 Old Densities Damping of Long Wave Oscillations: 100 Convergence Criteria: Total Energy Change per Atom: 0.001 eV / atom Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 250 Bands to Converge: Occupied States Only Number of Valence Electrons: 428 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 04:22:43 -79.08569 8 6 iter: 2 04:23:04 -2.4 -78.77925 7 5 iter: 3 04:23:23 -2.7 -78.71395 4 4 iter: 4 04:23:42 -2.9 -78.70073 2 3 iter: 5 04:24:01 -3.1 -78.69642 2 3 iter: 6 04:24:20 -3.2 -78.69222 3 3 iter: 7 04:24:39 -3.3 -78.69236 2 3 iter: 8 04:24:57 -3.7 -78.69180 2 3 iter: 9 04:25:15 -3.9 -78.69216 2 2 iter: 10 04:25:33 -4.2 -78.69281 2 2 ------------------------------------ Converged After 10 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -19633809.73171) ------------------------- Kinetic: -482.90214 Potential: +459.59711 External: +0.00000 XC: -56.77801 Entropy (-ST): -0.02068 Local: +1.40057 ------------------------- Free Energy: -78.70315 Zero Kelvin: -78.69281 Fermi Level: -4.34155596686 Band Eigenvalues Occupancy 0 -28.45249 2.00000 1 -14.44482 2.00000 2 -12.91169 2.00000 3 -12.03639 2.00000 4 -11.70623 2.00000 5 -11.67506 2.00000 6 -11.54519 2.00000 7 -11.49769 2.00000 8 -11.35584 2.00000 9 -10.97447 2.00000 10 -10.88480 2.00000 11 -10.85779 2.00000 12 -10.73514 2.00000 13 -10.70920 2.00000 14 -10.67285 2.00000 15 -10.66771 2.00000 16 -10.64894 2.00000 17 -10.62923 2.00000 18 -10.62682 2.00000 19 -10.41988 2.00000 20 -10.41188 2.00000 21 -10.40862 2.00000 22 -10.27222 2.00000 23 -10.26642 2.00000 24 -10.20717 2.00000 25 -10.08850 2.00000 26 -10.08051 2.00000 27 -10.06592 2.00000 28 -10.00536 2.00000 29 -10.00451 2.00000 30 -9.96258 2.00000 31 -9.95093 2.00000 32 -9.92422 2.00000 33 -9.92097 2.00000 34 -9.91643 2.00000 35 -9.88821 2.00000 36 -9.87751 2.00000 37 -9.86346 2.00000 38 -9.85150 2.00000 39 -9.84959 2.00000 40 -9.84112 2.00000 41 -9.82424 2.00000 42 -9.80722 2.00000 43 -9.76338 2.00000 44 -9.76093 2.00000 45 -9.74147 2.00000 46 -9.63658 2.00000 47 -9.62490 2.00000 48 -9.48675 2.00000 49 -9.48123 2.00000 50 -9.46928 2.00000 51 -9.46566 2.00000 52 -9.44006 2.00000 53 -9.41305 2.00000 54 -9.39800 2.00000 55 -9.22833 2.00000 56 -9.21333 2.00000 57 -9.19426 2.00000 58 -9.18753 2.00000 59 -9.17695 2.00000 60 -9.17134 2.00000 61 -9.14983 2.00000 62 -9.14081 2.00000 63 -9.13314 2.00000 64 -9.10577 2.00000 65 -9.09981 2.00000 66 -9.09537 2.00000 67 -9.08116 2.00000 68 -9.06305 2.00000 69 -9.05255 2.00000 70 -9.03267 2.00000 71 -9.01513 2.00000 72 -8.99938 2.00000 73 -8.98124 2.00000 74 -8.97436 2.00000 75 -8.97363 2.00000 76 -8.93361 2.00000 77 -8.92947 2.00000 78 -8.87240 2.00000 79 -8.86884 2.00000 80 -8.84704 2.00000 81 -8.79027 2.00000 82 -8.74042 2.00000 83 -8.70848 2.00000 84 -8.70632 2.00000 85 -8.70013 2.00000 86 -8.66324 2.00000 87 -8.62462 2.00000 88 -8.61957 2.00000 89 -8.55400 2.00000 90 -8.54517 2.00000 91 -8.50944 2.00000 92 -8.50093 2.00000 93 -8.42641 2.00000 94 -8.35350 2.00000 95 -8.34963 2.00000 96 -8.33362 2.00000 97 -8.33143 2.00000 98 -8.30198 2.00000 99 -8.30060 2.00000 100 -8.26820 2.00000 101 -8.25932 2.00000 102 -8.22620 2.00000 103 -8.22042 2.00000 104 -8.21207 2.00000 105 -8.20331 2.00000 106 -8.20275 2.00000 107 -8.18568 2.00000 108 -8.16390 2.00000 109 -8.08611 2.00000 110 -8.08240 2.00000 111 -8.07284 2.00000 112 -8.06117 2.00000 113 -8.04880 2.00000 114 -8.03648 2.00000 115 -8.01827 2.00000 116 -8.01031 2.00000 117 -7.99625 2.00000 118 -7.99484 2.00000 119 -7.97857 2.00000 120 -7.94958 2.00000 121 -7.94595 2.00000 122 -7.89971 2.00000 123 -7.89140 2.00000 124 -7.85629 2.00000 125 -7.65400 2.00000 126 -7.60104 2.00000 127 -7.58510 2.00000 128 -7.54545 2.00000 129 -7.54343 2.00000 130 -7.53989 2.00000 131 -7.53056 2.00000 132 -7.50727 2.00000 133 -7.49316 2.00000 134 -7.46635 2.00000 135 -7.46480 2.00000 136 -7.45248 2.00000 137 -7.43967 2.00000 138 -7.43586 2.00000 139 -7.40175 2.00000 140 -7.37390 2.00000 141 -7.36036 2.00000 142 -7.31259 2.00000 143 -7.30032 2.00000 144 -7.27733 2.00000 145 -7.24434 2.00000 146 -7.22492 2.00000 147 -7.22416 2.00000 148 -7.21857 2.00000 149 -7.18093 2.00000 150 -7.17547 2.00000 151 -7.16174 2.00000 152 -7.14460 2.00000 153 -7.14425 2.00000 154 -7.12946 2.00000 155 -7.12354 2.00000 156 -7.09228 2.00000 157 -7.08872 2.00000 158 -7.05604 2.00000 159 -7.03692 2.00000 160 -7.00372 2.00000 161 -6.99531 2.00000 162 -6.98352 2.00000 163 -6.97228 2.00000 164 -6.97000 2.00000 165 -6.94754 2.00000 166 -6.93452 2.00000 167 -6.93348 2.00000 168 -6.93144 2.00000 169 -6.92240 2.00000 170 -6.91507 2.00000 171 -6.91035 2.00000 172 -6.90983 2.00000 173 -6.90524 2.00000 174 -6.90074 2.00000 175 -6.89950 2.00000 176 -6.88459 2.00000 177 -6.87521 2.00000 178 -6.86853 2.00000 179 -6.86781 2.00000 180 -6.86419 2.00000 181 -6.86008 2.00000 182 -6.85982 2.00000 183 -6.85898 2.00000 184 -6.85873 2.00000 185 -6.84297 2.00000 186 -6.82022 2.00000 187 -6.80352 2.00000 188 -6.76776 2.00000 189 -6.74774 2.00000 190 -6.62821 2.00000 191 -6.61130 2.00000 192 -6.59513 2.00000 193 -6.59240 2.00000 194 -6.55722 2.00000 195 -6.54497 2.00000 196 -6.54046 2.00000 197 -6.52679 2.00000 198 -6.48556 2.00000 199 -6.44757 2.00000 200 -6.42663 2.00000 201 -6.34420 2.00000 202 -6.31406 2.00000 203 -6.31259 2.00000 204 -6.30499 2.00000 205 -5.93380 2.00000 206 -5.91240 2.00000 207 -5.76260 2.00000 208 -5.72684 2.00000 209 -5.66293 2.00000 210 -5.60984 2.00000 211 -5.14581 2.00000 212 -4.42792 1.99965 213 -4.35471 1.57696 214 -4.32841 0.42339 215 -4.20346 0.00000 216 -4.07954 0.00000 217 -4.05403 0.00000 218 -3.93103 0.00000 219 -3.83817 0.00000 220 -3.65227 0.00000 221 -3.63725 0.00000 222 -3.50142 0.00000 223 -3.02437 0.00000 224 -2.78720 0.00000 225 -2.42284 0.00000 226 -2.32651 0.00000 227 -2.19230 0.00000 228 -2.07909 0.00000 229 -1.90944 0.00000 230 -1.77232 0.00000 231 -1.54153 0.00000 232 -1.30518 0.00000 233 -1.18585 0.00000 234 -1.08362 0.00000 235 -0.49570 0.00000 236 -0.43659 0.00000 237 -0.30064 0.00000 238 -0.23585 0.00000 239 0.56994 0.00000 240 0.64772 0.00000 241 0.72198 0.00000 242 0.78670 0.00000 243 0.98722 0.00000 244 1.16056 0.00000 245 1.23615 0.00000 246 1.29428 0.00000 247 1.38960 0.00000 248 1.51619 0.00000 249 1.60071 0.00000 Total Charge: -0.000000 electrons Dipole Moment: [-0.06958643 -0.02721629 -0.02722635] Forces in eV/Ang: 0 Au 0.44460 0.20641 0.20660 1 Au -0.00150 0.07402 0.07386 2 Au -0.09066 0.08063 -0.04563 3 Au -0.07953 -0.17000 0.07436 4 Au -0.09044 -0.04561 0.08076 5 Au -0.07967 0.07438 -0.17001 6 Au -0.17932 0.04910 0.11893 7 Au 0.06175 0.10596 0.02743 8 Au -0.01683 -0.06754 -0.07901 9 Au -0.02087 -0.09959 0.02259 10 Au -0.04832 0.17176 0.02981 11 Au 0.00838 0.07413 0.02528 12 Au 0.02696 -0.00230 0.05041 13 Au 0.07964 0.17126 -0.11726 14 Au 0.04944 -0.03272 0.01698 15 Au 0.03255 0.00210 0.04112 16 Au -0.07162 0.00619 -0.02918 17 Au -0.01830 0.04079 0.01938 18 Au -0.17931 0.11892 0.04918 19 Au -0.01687 -0.07902 -0.06759 20 Au 0.06179 0.02741 0.10600 21 Au -0.02088 0.02257 -0.09961 22 Au 0.04928 0.01696 -0.03283 23 Au 0.03267 0.04109 0.00205 24 Au -0.07170 -0.02917 0.00626 25 Au -0.01819 0.01943 0.04088 26 Au -0.04828 0.02985 0.17181 27 Au 0.00827 0.02544 0.07415 28 Au 0.02701 0.05029 -0.00231 29 Au 0.07952 -0.11737 0.17126 30 Au 0.06947 -0.16879 -0.16878 31 Au -0.08895 -0.09498 0.11149 32 Au -0.08900 0.11158 -0.09498 33 Au -0.03998 0.02266 0.02260 34 Au 0.03852 -0.04252 -0.04249 35 Au -0.04092 -0.02168 0.00477 36 Au -0.04096 0.00476 -0.02163 37 Au 0.18094 -0.02302 -0.02301 38 C -0.51058 -1.16730 -1.16728 39 O 0.48240 0.63908 0.63902 Forces in eV/Ang: 0 Au 0.44460 0.20641 0.20660 1 Au -0.00150 0.07402 0.07386 2 Au -0.09066 0.08063 -0.04563 3 Au -0.07953 -0.17000 0.07436 4 Au -0.09044 -0.04561 0.08076 5 Au -0.07967 0.07438 -0.17001 6 Au -0.17932 0.04910 0.11893 7 Au 0.06175 0.10596 0.02743 8 Au -0.01683 -0.06754 -0.07901 9 Au -0.02087 -0.09959 0.02259 10 Au -0.04832 0.17176 0.02981 11 Au 0.00838 0.07413 0.02528 12 Au 0.02696 -0.00230 0.05041 13 Au 0.07964 0.17126 -0.11726 14 Au 0.04944 -0.03272 0.01698 15 Au 0.03255 0.00210 0.04112 16 Au -0.07162 0.00619 -0.02918 17 Au -0.01830 0.04079 0.01938 18 Au -0.17931 0.11892 0.04918 19 Au -0.01687 -0.07902 -0.06759 20 Au 0.06179 0.02741 0.10600 21 Au -0.02088 0.02257 -0.09961 22 Au 0.04928 0.01696 -0.03283 23 Au 0.03267 0.04109 0.00205 24 Au -0.07170 -0.02917 0.00626 25 Au -0.01819 0.01943 0.04088 26 Au -0.04828 0.02985 0.17181 27 Au 0.00827 0.02544 0.07415 28 Au 0.02701 0.05029 -0.00231 29 Au 0.07952 -0.11737 0.17126 30 Au 0.06947 -0.16879 -0.16878 31 Au -0.08895 -0.09498 0.11149 32 Au -0.08900 0.11158 -0.09498 33 Au -0.03998 0.02266 0.02260 34 Au 0.03852 -0.04252 -0.04249 35 Au -0.04092 -0.02168 0.00477 36 Au -0.04096 0.00476 -0.02163 37 Au 0.18094 -0.02302 -0.02301 38 C -0.51058 -1.16730 -1.16728 39 O 0.48240 0.63908 0.63902 Positions: 0 Au 11.0682 9.9825 9.9825 1 Au 7.1078 10.0100 10.0100 2 Au 9.0904 11.9901 10.0036 3 Au 9.1003 8.0100 9.9968 4 Au 9.0904 10.0036 11.9901 5 Au 9.1002 9.9968 8.0100 6 Au 9.0728 12.0048 14.0197 7 Au 9.0826 12.0182 5.9671 8 Au 9.0795 7.9860 14.0031 9 Au 9.0876 7.9904 5.9810 10 Au 13.1595 10.0175 12.0698 11 Au 13.0986 10.0038 7.9997 12 Au 5.0772 10.0035 12.0253 13 Au 5.0864 9.9779 8.0151 14 Au 11.0873 14.0028 10.0047 15 Au 11.0875 5.9760 10.0028 16 Au 7.0683 14.0241 9.9962 17 Au 7.1024 5.9801 10.0160 18 Au 9.0728 14.0197 12.0048 19 Au 9.0795 14.0031 7.9860 20 Au 9.0826 5.9671 12.0182 21 Au 9.0876 5.9810 7.9904 22 Au 11.0873 10.0047 14.0028 23 Au 11.0875 10.0028 5.9761 24 Au 7.0684 9.9962 14.0241 25 Au 7.1024 10.0160 5.9801 26 Au 13.1595 12.0698 10.0175 27 Au 13.0986 7.9996 10.0038 28 Au 5.0771 12.0253 10.0035 29 Au 5.0865 8.0151 9.9779 30 Au 11.2046 12.1931 12.1931 31 Au 11.2636 12.1507 7.8619 32 Au 11.2636 7.8619 12.1507 33 Au 11.2568 7.8310 7.8310 34 Au 6.9180 12.1710 12.1710 35 Au 6.8996 12.1854 7.8082 36 Au 6.8996 7.8082 12.1854 37 Au 6.9132 7.8305 7.8305 38 C 14.1885 12.0727 12.0727 39 O 14.8508 12.7670 12.7670 .------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | Au | | | Au Au O | | | Au Au Au | | | Au C | | | Au AuAu AuAu | | | AuAu Au Au Au | | | Au Au | | | AuAu | | | Au Au Au AuAu | | | Au Au Au Au Au | | | Au | | | Au Au Au | | | Au Au | | .--------------Au--------------------------------. | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / |/ / *------------------------------------------------* Unit Cell: Periodic Length Points Spacing ----------------------------------------- x-axis no 20.0000 112 0.1786 y-axis no 20.0000 112 0.1786 z-axis no 20.0000 112 0.1786 Using the PBE Exchange-Correlation Functional. Spin-Paired Calculation Au-setup: name : Gold id : b12133f335f6ca0d89c4b1ccaa844e9a Z : 79 valence: 11 core : 68 charge : 0.0 file : /home/camp/askhl/setups/Au.PBE.gz cutoffs: 1.32(comp), 2.33(filt), 2.81(core), lmax=2 valence states: energy radius 6s(1) -5.728 1.323 6p(0) -0.775 1.323 5d(10) -6.891 1.323 *s 21.484 1.323 *p 26.436 1.323 *d 20.321 1.323 C-setup: name : Carbon id : 4aa54d4b901d75f77cc0ea3eec22967b Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/camp/askhl/setups/C.PBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2) -13.751 0.635 2p(2) -5.284 0.635 *s 13.461 0.635 *p 21.927 0.635 *d 0.000 0.635 O-setup: name : Oxygen id : c7d727ddbf81696289a2bba6bb064aec Z : 8 valence: 6 core : 2 charge : 0.0 file : /home/camp/askhl/setups/O.PBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -23.961 0.741 2p(4) -9.029 0.741 *s 3.251 0.741 *p 18.182 0.741 *d 0.000 0.741 Total Charge: 0.000000 Fermi Temperature: 0.010000 Mode: lcao Eigen Solver: lcao (direct) Diagonalizer: Lapack Inverse Cholesky: Lapack Poisson Solver: GaussSeidel (Mehrstellen finite-difference stencil) Interpolation: 6th Order Reference Energy: -19633809.731714 Gamma Point Calculation Using Domain Decomposition: 2 x 2 x 1 1 k-point in the Irreducible Part of the Brillouin Zone (total: 1) Linear Mixing Parameter: 0.1 Pulay Mixing with 5 Old Densities Damping of Long Wave Oscillations: 100 Convergence Criteria: Total Energy Change per Atom: 0.001 eV / atom Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 250 Bands to Converge: Occupied States Only Number of Valence Electrons: 428 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 04:26:22 -78.74110 4 5 iter: 2 04:26:42 -2.8 -78.72695 4 4 iter: 3 04:27:00 -3.1 -78.71884 2 3 iter: 4 04:27:18 -3.5 -78.71897 2 2 iter: 5 04:27:36 -3.7 -78.71839 2 2 iter: 6 04:27:53 -3.9 -78.71790 2 2 iter: 7 04:28:11 -4.0 -78.71781 2 2 ------------------------------------ Converged After 7 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -19633809.73171) ------------------------- Kinetic: -485.72327 Potential: +462.17682 External: +0.00000 XC: -56.37182 Entropy (-ST): -0.02100 Local: +1.21096 ------------------------- Free Energy: -78.72830 Zero Kelvin: -78.71781 Fermi Level: -4.34540832261 Band Eigenvalues Occupancy 0 -28.14291 2.00000 1 -14.44421 2.00000 2 -12.90501 2.00000 3 -11.98901 2.00000 4 -11.70228 2.00000 5 -11.67303 2.00000 6 -11.53679 2.00000 7 -11.35315 2.00000 8 -11.19575 2.00000 9 -10.96560 2.00000 10 -10.88588 2.00000 11 -10.85675 2.00000 12 -10.73283 2.00000 13 -10.70810 2.00000 14 -10.66895 2.00000 15 -10.66821 2.00000 16 -10.64916 2.00000 17 -10.62529 2.00000 18 -10.62283 2.00000 19 -10.42244 2.00000 20 -10.41429 2.00000 21 -10.41008 2.00000 22 -10.27472 2.00000 23 -10.26914 2.00000 24 -10.21088 2.00000 25 -10.09065 2.00000 26 -10.08883 2.00000 27 -10.07026 2.00000 28 -10.00989 2.00000 29 -10.00573 2.00000 30 -9.96768 2.00000 31 -9.96136 2.00000 32 -9.93185 2.00000 33 -9.92897 2.00000 34 -9.92289 2.00000 35 -9.89172 2.00000 36 -9.88056 2.00000 37 -9.87042 2.00000 38 -9.85835 2.00000 39 -9.85644 2.00000 40 -9.84509 2.00000 41 -9.82995 2.00000 42 -9.81259 2.00000 43 -9.76987 2.00000 44 -9.76944 2.00000 45 -9.74825 2.00000 46 -9.64112 2.00000 47 -9.63326 2.00000 48 -9.49322 2.00000 49 -9.49014 2.00000 50 -9.47652 2.00000 51 -9.47399 2.00000 52 -9.44291 2.00000 53 -9.42052 2.00000 54 -9.40438 2.00000 55 -9.23754 2.00000 56 -9.21720 2.00000 57 -9.19987 2.00000 58 -9.19273 2.00000 59 -9.18707 2.00000 60 -9.17606 2.00000 61 -9.15743 2.00000 62 -9.14592 2.00000 63 -9.13921 2.00000 64 -9.11625 2.00000 65 -9.10694 2.00000 66 -9.10140 2.00000 67 -9.08914 2.00000 68 -9.06748 2.00000 69 -9.05923 2.00000 70 -9.03740 2.00000 71 -9.02084 2.00000 72 -9.00183 2.00000 73 -8.98420 2.00000 74 -8.97877 2.00000 75 -8.97774 2.00000 76 -8.93673 2.00000 77 -8.93506 2.00000 78 -8.87708 2.00000 79 -8.87256 2.00000 80 -8.85155 2.00000 81 -8.79557 2.00000 82 -8.74423 2.00000 83 -8.71104 2.00000 84 -8.70699 2.00000 85 -8.69986 2.00000 86 -8.66893 2.00000 87 -8.63320 2.00000 88 -8.62823 2.00000 89 -8.55770 2.00000 90 -8.55218 2.00000 91 -8.51498 2.00000 92 -8.51078 2.00000 93 -8.43661 2.00000 94 -8.36048 2.00000 95 -8.35435 2.00000 96 -8.33902 2.00000 97 -8.33773 2.00000 98 -8.30858 2.00000 99 -8.30577 2.00000 100 -8.27598 2.00000 101 -8.26348 2.00000 102 -8.23350 2.00000 103 -8.22938 2.00000 104 -8.22300 2.00000 105 -8.21029 2.00000 106 -8.20667 2.00000 107 -8.19007 2.00000 108 -8.17261 2.00000 109 -8.09146 2.00000 110 -8.09053 2.00000 111 -8.08118 2.00000 112 -8.06994 2.00000 113 -8.05798 2.00000 114 -8.03942 2.00000 115 -8.02161 2.00000 116 -8.01453 2.00000 117 -8.00264 2.00000 118 -7.99773 2.00000 119 -7.98166 2.00000 120 -7.95508 2.00000 121 -7.95062 2.00000 122 -7.91058 2.00000 123 -7.90084 2.00000 124 -7.86202 2.00000 125 -7.66020 2.00000 126 -7.60709 2.00000 127 -7.58884 2.00000 128 -7.55219 2.00000 129 -7.54715 2.00000 130 -7.54459 2.00000 131 -7.53667 2.00000 132 -7.51030 2.00000 133 -7.49849 2.00000 134 -7.47255 2.00000 135 -7.46968 2.00000 136 -7.46076 2.00000 137 -7.44512 2.00000 138 -7.44182 2.00000 139 -7.40942 2.00000 140 -7.38184 2.00000 141 -7.36657 2.00000 142 -7.31932 2.00000 143 -7.30755 2.00000 144 -7.28403 2.00000 145 -7.25163 2.00000 146 -7.23205 2.00000 147 -7.23027 2.00000 148 -7.22413 2.00000 149 -7.18702 2.00000 150 -7.17914 2.00000 151 -7.16720 2.00000 152 -7.15086 2.00000 153 -7.14976 2.00000 154 -7.13600 2.00000 155 -7.12942 2.00000 156 -7.09736 2.00000 157 -7.09438 2.00000 158 -7.06265 2.00000 159 -7.04120 2.00000 160 -7.00702 2.00000 161 -7.00027 2.00000 162 -6.98933 2.00000 163 -6.97768 2.00000 164 -6.97584 2.00000 165 -6.95373 2.00000 166 -6.94041 2.00000 167 -6.94026 2.00000 168 -6.93735 2.00000 169 -6.92708 2.00000 170 -6.92238 2.00000 171 -6.91727 2.00000 172 -6.91643 2.00000 173 -6.91060 2.00000 174 -6.90797 2.00000 175 -6.90638 2.00000 176 -6.88990 2.00000 177 -6.88261 2.00000 178 -6.87491 2.00000 179 -6.87455 2.00000 180 -6.87023 2.00000 181 -6.86842 2.00000 182 -6.86746 2.00000 183 -6.86718 2.00000 184 -6.86593 2.00000 185 -6.85130 2.00000 186 -6.82620 2.00000 187 -6.81206 2.00000 188 -6.77568 2.00000 189 -6.75469 2.00000 190 -6.63385 2.00000 191 -6.61626 2.00000 192 -6.60284 2.00000 193 -6.59970 2.00000 194 -6.56082 2.00000 195 -6.54923 2.00000 196 -6.54605 2.00000 197 -6.53500 2.00000 198 -6.49166 2.00000 199 -6.45616 2.00000 200 -6.43378 2.00000 201 -6.34716 2.00000 202 -6.32047 2.00000 203 -6.31925 2.00000 204 -6.31174 2.00000 205 -5.93787 2.00000 206 -5.91764 2.00000 207 -5.76711 2.00000 208 -5.73485 2.00000 209 -5.67150 2.00000 210 -5.61476 2.00000 211 -5.14620 2.00000 212 -4.43323 1.99969 213 -4.35820 1.56455 214 -4.33263 0.43575 215 -4.21397 0.00000 216 -4.08404 0.00000 217 -4.06169 0.00000 218 -3.94091 0.00000 219 -3.84210 0.00000 220 -3.65909 0.00000 221 -3.64732 0.00000 222 -3.50878 0.00000 223 -3.02641 0.00000 224 -2.80676 0.00000 225 -2.43888 0.00000 226 -2.33227 0.00000 227 -2.20674 0.00000 228 -2.08762 0.00000 229 -1.91437 0.00000 230 -1.78275 0.00000 231 -1.54938 0.00000 232 -1.32286 0.00000 233 -1.19862 0.00000 234 -1.08373 0.00000 235 -0.50568 0.00000 236 -0.44050 0.00000 237 -0.30199 0.00000 238 -0.23942 0.00000 239 0.56920 0.00000 240 0.64675 0.00000 241 0.71963 0.00000 242 0.78062 0.00000 243 0.98291 0.00000 244 1.15073 0.00000 245 1.22662 0.00000 246 1.29019 0.00000 247 1.38324 0.00000 248 1.50639 0.00000 249 1.60249 0.00000 Total Charge: -0.000000 electrons Dipole Moment: [-0.11147368 -0.04644599 -0.04646459] Forces in eV/Ang: 0 Au 0.29297 0.15477 0.15489 1 Au 0.01753 0.06075 0.06065 2 Au -0.06170 0.04153 -0.03006 3 Au -0.03406 -0.08532 0.05050 4 Au -0.06156 -0.03005 0.04160 5 Au -0.03415 0.05050 -0.08530 6 Au -0.14868 0.03143 0.09304 7 Au 0.04429 0.08793 0.00155 8 Au -0.01869 -0.05145 -0.06054 9 Au -0.01510 -0.06972 0.00824 10 Au 0.01419 0.14828 0.07982 11 Au 0.00555 0.05937 0.02421 12 Au 0.01782 0.00160 0.04427 13 Au 0.07338 0.10313 -0.05529 14 Au 0.00802 -0.02681 0.01502 15 Au 0.01303 -0.00629 0.03368 16 Au -0.05962 0.01958 -0.03126 17 Au 0.00509 0.01507 0.02809 18 Au -0.14866 0.09304 0.03148 19 Au -0.01875 -0.06053 -0.05147 20 Au 0.04433 0.00152 0.08794 21 Au -0.01511 0.00820 -0.06971 22 Au 0.00793 0.01500 -0.02689 23 Au 0.01309 0.03365 -0.00627 24 Au -0.05966 -0.03125 0.01961 25 Au 0.00516 0.02812 0.01516 26 Au 0.01419 0.07980 0.14833 27 Au 0.00551 0.02429 0.05939 28 Au 0.01783 0.04422 0.00158 29 Au 0.07329 -0.05539 0.10313 30 Au -0.02416 -0.12208 -0.12207 31 Au -0.08185 -0.10693 0.13310 32 Au -0.08188 0.13314 -0.10694 33 Au -0.04676 0.04098 0.04097 34 Au 0.04202 -0.04662 -0.04661 35 Au -0.03174 -0.01063 -0.00338 36 Au -0.03176 -0.00340 -0.01063 37 Au 0.14403 0.00392 0.00396 38 C 0.24257 -0.36363 -0.36358 39 O -0.30708 -0.19096 -0.19081 Forces in eV/Ang: 0 Au 0.29297 0.15477 0.15489 1 Au 0.01753 0.06075 0.06065 2 Au -0.06170 0.04153 -0.03006 3 Au -0.03406 -0.08532 0.05050 4 Au -0.06156 -0.03005 0.04160 5 Au -0.03415 0.05050 -0.08530 6 Au -0.14868 0.03143 0.09304 7 Au 0.04429 0.08793 0.00155 8 Au -0.01869 -0.05145 -0.06054 9 Au -0.01510 -0.06972 0.00824 10 Au 0.01419 0.14828 0.07982 11 Au 0.00555 0.05937 0.02421 12 Au 0.01782 0.00160 0.04427 13 Au 0.07338 0.10313 -0.05529 14 Au 0.00802 -0.02681 0.01502 15 Au 0.01303 -0.00629 0.03368 16 Au -0.05962 0.01958 -0.03126 17 Au 0.00509 0.01507 0.02809 18 Au -0.14866 0.09304 0.03148 19 Au -0.01875 -0.06053 -0.05147 20 Au 0.04433 0.00152 0.08794 21 Au -0.01511 0.00820 -0.06971 22 Au 0.00793 0.01500 -0.02689 23 Au 0.01309 0.03365 -0.00627 24 Au -0.05966 -0.03125 0.01961 25 Au 0.00516 0.02812 0.01516 26 Au 0.01419 0.07980 0.14833 27 Au 0.00551 0.02429 0.05939 28 Au 0.01783 0.04422 0.00158 29 Au 0.07329 -0.05539 0.10313 30 Au -0.02416 -0.12208 -0.12207 31 Au -0.08185 -0.10693 0.13310 32 Au -0.08188 0.13314 -0.10694 33 Au -0.04676 0.04098 0.04097 34 Au 0.04202 -0.04662 -0.04661 35 Au -0.03174 -0.01063 -0.00338 36 Au -0.03176 -0.00340 -0.01063 37 Au 0.14403 0.00392 0.00396 38 C 0.24257 -0.36363 -0.36358 39 O -0.30708 -0.19096 -0.19081 Positions: 0 Au 11.0784 9.9876 9.9876 1 Au 7.1082 10.0120 10.0120 2 Au 9.0883 11.9917 10.0026 3 Au 9.0988 8.0066 9.9985 4 Au 9.0883 10.0026 11.9917 5 Au 9.0988 9.9985 8.0066 6 Au 9.0680 12.0059 14.0228 7 Au 9.0841 12.0210 5.9674 8 Au 9.0789 7.9843 14.0011 9 Au 9.0871 7.9881 5.9814 10 Au 13.1597 10.0222 12.0720 11 Au 13.0988 10.0057 8.0005 12 Au 5.0778 10.0036 12.0267 13 Au 5.0887 9.9816 8.0129 14 Au 11.0878 14.0019 10.0052 15 Au 11.0880 5.9759 10.0039 16 Au 7.0664 14.0246 9.9952 17 Au 7.1024 5.9808 10.0169 18 Au 9.0680 14.0228 12.0059 19 Au 9.0789 14.0011 7.9843 20 Au 9.0841 5.9673 12.0210 21 Au 9.0871 5.9814 7.9881 22 Au 11.0879 10.0052 14.0019 23 Au 11.0880 10.0039 5.9759 24 Au 7.0665 9.9952 14.0246 25 Au 7.1024 10.0169 5.9808 26 Au 13.1596 12.0720 10.0222 27 Au 13.0988 8.0005 10.0057 28 Au 5.0778 12.0267 10.0036 29 Au 5.0887 8.0129 9.9816 30 Au 11.2046 12.1890 12.1890 31 Au 11.2611 12.1475 7.8658 32 Au 11.2611 7.8658 12.1475 33 Au 11.2554 7.8321 7.8321 34 Au 6.9193 12.1696 12.1696 35 Au 6.8986 12.1849 7.8081 36 Au 6.8986 7.8081 12.1849 37 Au 6.9179 7.8305 7.8304 38 C 14.1942 12.0592 12.0592 39 O 14.8434 12.7636 12.7636 .------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | Au | | | Au Au O | | | Au Au Au | | | Au C | | | Au AuAu AuAu | | | AuAu Au Au Au | | | Au Au | | | AuAu | | | Au Au Au AuAu | | | Au Au Au Au Au | | | Au | | | Au Au Au | | | Au Au | | .--------------Au--------------------------------. | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / |/ / *------------------------------------------------* Unit Cell: Periodic Length Points Spacing ----------------------------------------- x-axis no 20.0000 112 0.1786 y-axis no 20.0000 112 0.1786 z-axis no 20.0000 112 0.1786 Using the PBE Exchange-Correlation Functional. Spin-Paired Calculation Au-setup: name : Gold id : b12133f335f6ca0d89c4b1ccaa844e9a Z : 79 valence: 11 core : 68 charge : 0.0 file : /home/camp/askhl/setups/Au.PBE.gz cutoffs: 1.32(comp), 2.33(filt), 2.81(core), lmax=2 valence states: energy radius 6s(1) -5.728 1.323 6p(0) -0.775 1.323 5d(10) -6.891 1.323 *s 21.484 1.323 *p 26.436 1.323 *d 20.321 1.323 C-setup: name : Carbon id : 4aa54d4b901d75f77cc0ea3eec22967b Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/camp/askhl/setups/C.PBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2) -13.751 0.635 2p(2) -5.284 0.635 *s 13.461 0.635 *p 21.927 0.635 *d 0.000 0.635 O-setup: name : Oxygen id : c7d727ddbf81696289a2bba6bb064aec Z : 8 valence: 6 core : 2 charge : 0.0 file : /home/camp/askhl/setups/O.PBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -23.961 0.741 2p(4) -9.029 0.741 *s 3.251 0.741 *p 18.182 0.741 *d 0.000 0.741 Total Charge: 0.000000 Fermi Temperature: 0.010000 Mode: lcao Eigen Solver: lcao (direct) Diagonalizer: Lapack Inverse Cholesky: Lapack Poisson Solver: GaussSeidel (Mehrstellen finite-difference stencil) Interpolation: 6th Order Reference Energy: -19633809.731714 Gamma Point Calculation Using Domain Decomposition: 2 x 2 x 1 1 k-point in the Irreducible Part of the Brillouin Zone (total: 1) Linear Mixing Parameter: 0.1 Pulay Mixing with 5 Old Densities Damping of Long Wave Oscillations: 100 Convergence Criteria: Total Energy Change per Atom: 0.001 eV / atom Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 250 Bands to Converge: Occupied States Only Number of Valence Electrons: 428 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 04:29:00 -78.74936 2 5 iter: 2 04:29:19 -3.2 -78.74889 2 3 iter: 3 04:29:37 -3.5 -78.74713 2 2 iter: 4 04:29:55 -3.6 -78.74719 2 2 iter: 5 04:30:12 -3.9 -78.74665 2 2 iter: 6 04:30:30 -4.1 -78.74603 2 2 ------------------------------------ Converged After 6 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -19633809.73171) ------------------------- Kinetic: -486.30661 Potential: +462.68083 External: +0.00000 XC: -56.33458 Entropy (-ST): -0.02092 Local: +1.22479 ------------------------- Free Energy: -78.75649 Zero Kelvin: -78.74603 Fermi Level: -4.34685933335 Band Eigenvalues Occupancy 0 -28.03669 2.00000 1 -14.46772 2.00000 2 -12.90243 2.00000 3 -11.98541 2.00000 4 -11.70165 2.00000 5 -11.68055 2.00000 6 -11.54247 2.00000 7 -11.32190 2.00000 8 -11.14669 2.00000 9 -10.95686 2.00000 10 -10.88978 2.00000 11 -10.85993 2.00000 12 -10.73543 2.00000 13 -10.70926 2.00000 14 -10.67071 2.00000 15 -10.66912 2.00000 16 -10.65168 2.00000 17 -10.62223 2.00000 18 -10.62017 2.00000 19 -10.42672 2.00000 20 -10.41929 2.00000 21 -10.41171 2.00000 22 -10.27530 2.00000 23 -10.27422 2.00000 24 -10.21607 2.00000 25 -10.09828 2.00000 26 -10.09440 2.00000 27 -10.07725 2.00000 28 -10.01464 2.00000 29 -10.00620 2.00000 30 -9.97168 2.00000 31 -9.97070 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2.00000 82 -8.74762 2.00000 83 -8.71250 2.00000 84 -8.70668 2.00000 85 -8.69847 2.00000 86 -8.67251 2.00000 87 -8.64064 2.00000 88 -8.63435 2.00000 89 -8.55763 2.00000 90 -8.55411 2.00000 91 -8.51722 2.00000 92 -8.51690 2.00000 93 -8.44215 2.00000 94 -8.36674 2.00000 95 -8.35455 2.00000 96 -8.34640 2.00000 97 -8.34151 2.00000 98 -8.31751 2.00000 99 -8.31080 2.00000 100 -8.28085 2.00000 101 -8.26600 2.00000 102 -8.23608 2.00000 103 -8.23434 2.00000 104 -8.23057 2.00000 105 -8.21379 2.00000 106 -8.21145 2.00000 107 -8.19321 2.00000 108 -8.18022 2.00000 109 -8.09919 2.00000 110 -8.09435 2.00000 111 -8.08525 2.00000 112 -8.07535 2.00000 113 -8.06626 2.00000 114 -8.04282 2.00000 115 -8.02292 2.00000 116 -8.02240 2.00000 117 -8.00877 2.00000 118 -8.00072 2.00000 119 -7.98494 2.00000 120 -7.95899 2.00000 121 -7.95277 2.00000 122 -7.91963 2.00000 123 -7.90712 2.00000 124 -7.86670 2.00000 125 -7.66564 2.00000 126 -7.61341 2.00000 127 -7.59086 2.00000 128 -7.55760 2.00000 129 -7.54980 2.00000 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-2.42625 0.00000 226 -2.33680 0.00000 227 -2.20718 0.00000 228 -2.09340 0.00000 229 -1.91552 0.00000 230 -1.78699 0.00000 231 -1.55120 0.00000 232 -1.33728 0.00000 233 -1.19623 0.00000 234 -1.07950 0.00000 235 -0.50963 0.00000 236 -0.44594 0.00000 237 -0.30154 0.00000 238 -0.24326 0.00000 239 0.56833 0.00000 240 0.64415 0.00000 241 0.72284 0.00000 242 0.78294 0.00000 243 0.98743 0.00000 244 1.14367 0.00000 245 1.22045 0.00000 246 1.28982 0.00000 247 1.37413 0.00000 248 1.49729 0.00000 249 1.60665 0.00000 Total Charge: 0.000000 electrons Dipole Moment: [-0.12882828 -0.05436188 -0.05436191] Forces in eV/Ang: 0 Au 0.11934 0.10980 0.10985 1 Au 0.01319 0.03880 0.03876 2 Au -0.04358 0.01425 -0.00618 3 Au 0.01234 0.00422 0.01567 4 Au -0.04353 -0.00617 0.01425 5 Au 0.01231 0.01568 0.00421 6 Au -0.11151 0.03022 0.06766 7 Au 0.03512 0.07624 -0.01684 8 Au -0.01670 -0.03483 -0.04243 9 Au -0.00241 -0.05211 -0.00577 10 Au 0.04873 0.10577 0.09268 11 Au 0.01780 0.04131 0.00829 12 Au 0.00550 0.00583 0.03594 13 Au 0.07349 0.05736 -0.01697 14 Au -0.01090 -0.02114 0.02127 15 Au 0.01090 -0.00582 0.02080 16 Au -0.05518 0.02816 -0.03221 17 Au 0.00978 -0.00346 0.02539 18 Au -0.11149 0.06766 0.03024 19 Au -0.01672 -0.04242 -0.03484 20 Au 0.03514 -0.01684 0.07624 21 Au -0.00243 -0.00577 -0.05212 22 Au -0.01096 0.02126 -0.02120 23 Au 0.01096 0.02078 -0.00585 24 Au -0.05523 -0.03220 0.02818 25 Au 0.00983 0.02542 -0.00341 26 Au 0.04874 0.09268 0.10578 27 Au 0.01775 0.00836 0.04131 28 Au 0.00552 0.03590 0.00582 29 Au 0.07343 -0.01701 0.05736 30 Au -0.09694 -0.08540 -0.08544 31 Au -0.07056 -0.09496 0.12436 32 Au -0.07058 0.12437 -0.09497 33 Au -0.04235 0.05502 0.05500 34 Au 0.03713 -0.04168 -0.04168 35 Au -0.02736 0.00602 -0.01198 36 Au -0.02737 -0.01198 0.00602 37 Au 0.10376 0.02438 0.02439 38 C 0.46126 -0.14620 -0.14617 39 O -0.47759 -0.40161 -0.40148 Forces in eV/Ang: 0 Au 0.11934 0.10980 0.10985 1 Au 0.01319 0.03880 0.03876 2 Au -0.04358 0.01425 -0.00618 3 Au 0.01234 0.00422 0.01567 4 Au -0.04353 -0.00617 0.01425 5 Au 0.01231 0.01568 0.00421 6 Au -0.11151 0.03022 0.06766 7 Au 0.03512 0.07624 -0.01684 8 Au -0.01670 -0.03483 -0.04243 9 Au -0.00241 -0.05211 -0.00577 10 Au 0.04873 0.10577 0.09268 11 Au 0.01780 0.04131 0.00829 12 Au 0.00550 0.00583 0.03594 13 Au 0.07349 0.05736 -0.01697 14 Au -0.01090 -0.02114 0.02127 15 Au 0.01090 -0.00582 0.02080 16 Au -0.05518 0.02816 -0.03221 17 Au 0.00978 -0.00346 0.02539 18 Au -0.11149 0.06766 0.03024 19 Au -0.01672 -0.04242 -0.03484 20 Au 0.03514 -0.01684 0.07624 21 Au -0.00243 -0.00577 -0.05212 22 Au -0.01096 0.02126 -0.02120 23 Au 0.01096 0.02078 -0.00585 24 Au -0.05523 -0.03220 0.02818 25 Au 0.00983 0.02542 -0.00341 26 Au 0.04874 0.09268 0.10578 27 Au 0.01775 0.00836 0.04131 28 Au 0.00552 0.03590 0.00582 29 Au 0.07343 -0.01701 0.05736 30 Au -0.09694 -0.08540 -0.08544 31 Au -0.07056 -0.09496 0.12436 32 Au -0.07058 0.12437 -0.09497 33 Au -0.04235 0.05502 0.05500 34 Au 0.03713 -0.04168 -0.04168 35 Au -0.02736 0.00602 -0.01198 36 Au -0.02737 -0.01198 0.00602 37 Au 0.10376 0.02438 0.02439 38 C 0.46126 -0.14620 -0.14617 39 O -0.47759 -0.40161 -0.40148 Positions: 0 Au 11.1106 10.0043 10.0044 1 Au 7.1128 10.0223 10.0223 2 Au 9.0791 11.9966 9.9995 3 Au 9.0964 7.9965 10.0045 4 Au 9.0791 9.9995 11.9966 5 Au 9.0964 10.0045 7.9965 6 Au 9.0436 12.0080 14.0381 7 Au 9.0897 12.0335 5.9636 8 Au 9.0746 7.9784 13.9908 9 Au 9.0850 7.9797 5.9809 10 Au 13.1717 10.0461 12.0909 11 Au 13.1002 10.0149 8.0074 12 Au 5.0800 10.0045 12.0337 13 Au 5.1015 9.9932 8.0111 14 Au 11.0854 13.9964 10.0088 15 Au 11.0863 5.9729 10.0090 16 Au 7.0575 14.0299 9.9900 17 Au 7.1091 5.9815 10.0235 18 Au 9.0436 14.0381 12.0080 19 Au 9.0745 13.9908 7.9784 20 Au 9.0897 5.9636 12.0335 21 Au 9.0851 5.9809 7.9797 22 Au 11.0855 10.0088 13.9964 23 Au 11.0863 10.0090 5.9729 24 Au 7.0576 9.9900 14.0298 25 Au 7.1091 10.0235 5.9815 26 Au 13.1717 12.0909 10.0461 27 Au 13.1002 8.0073 10.0149 28 Au 5.0799 12.0337 10.0045 29 Au 5.1015 8.0111 9.9932 30 Au 11.1880 12.1722 12.1722 31 Au 11.2471 12.1262 7.8931 32 Au 11.2471 7.8931 12.1262 33 Au 11.2456 7.8414 7.8414 34 Au 6.9279 12.1603 12.1603 35 Au 6.8930 12.1836 7.8064 36 Au 6.8930 7.8064 12.1836 37 Au 6.9406 7.8341 7.8341 38 C 14.2087 12.0328 12.0328 39 O 14.8116 12.7464 12.7464 .------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | Au | | | Au Au O | | | Au Au | | | Au Au C | | | Au AuAu AuAu | | | AuAu Au Au Au | | | Au Au Au | | | Au | | | Au Au Au AuAu | | | Au Au Au Au Au | | | Au Au | | | Au Au | | | Au Au | | .--------------Au--------------------------------. | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / |/ / *------------------------------------------------* Unit Cell: Periodic Length Points Spacing ----------------------------------------- x-axis no 20.0000 112 0.1786 y-axis no 20.0000 112 0.1786 z-axis no 20.0000 112 0.1786 Using the PBE Exchange-Correlation Functional. Spin-Paired Calculation Au-setup: name : Gold id : b12133f335f6ca0d89c4b1ccaa844e9a Z : 79 valence: 11 core : 68 charge : 0.0 file : /home/camp/askhl/setups/Au.PBE.gz cutoffs: 1.32(comp), 2.33(filt), 2.81(core), lmax=2 valence states: energy radius 6s(1) -5.728 1.323 6p(0) -0.775 1.323 5d(10) -6.891 1.323 *s 21.484 1.323 *p 26.436 1.323 *d 20.321 1.323 C-setup: name : Carbon id : 4aa54d4b901d75f77cc0ea3eec22967b Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/camp/askhl/setups/C.PBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2) -13.751 0.635 2p(2) -5.284 0.635 *s 13.461 0.635 *p 21.927 0.635 *d 0.000 0.635 O-setup: name : Oxygen id : c7d727ddbf81696289a2bba6bb064aec Z : 8 valence: 6 core : 2 charge : 0.0 file : /home/camp/askhl/setups/O.PBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -23.961 0.741 2p(4) -9.029 0.741 *s 3.251 0.741 *p 18.182 0.741 *d 0.000 0.741 Total Charge: 0.000000 Fermi Temperature: 0.010000 Mode: lcao Eigen Solver: lcao (direct) Diagonalizer: Lapack Inverse Cholesky: Lapack Poisson Solver: GaussSeidel (Mehrstellen finite-difference stencil) Interpolation: 6th Order Reference Energy: -19633809.731714 Gamma Point Calculation Using Domain Decomposition: 2 x 2 x 1 1 k-point in the Irreducible Part of the Brillouin Zone (total: 1) Linear Mixing Parameter: 0.1 Pulay Mixing with 5 Old Densities Damping of Long Wave Oscillations: 100 Convergence Criteria: Total Energy Change per Atom: 0.001 eV / atom Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 250 Bands to Converge: Occupied States Only Number of Valence Electrons: 428 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 04:31:19 -78.84523 3 5 iter: 2 04:31:39 -2.7 -78.80888 2 4 iter: 3 04:31:57 -3.1 -78.80882 2 2 iter: 4 04:32:16 -3.2 -78.80537 2 3 iter: 5 04:32:34 -3.4 -78.80506 2 3 iter: 6 04:32:53 -3.6 -78.80391 2 3 iter: 7 04:33:11 -3.8 -78.80337 2 2 iter: 8 04:33:29 -4.0 -78.80389 2 2 ------------------------------------ Converged After 8 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -19633809.73171) ------------------------- Kinetic: -481.46289 Potential: +458.50906 External: +0.00000 XC: -57.16031 Entropy (-ST): -0.01920 Local: +1.31985 ------------------------- Free Energy: -78.81349 Zero Kelvin: -78.80389 Fermi Level: -4.34379809588 Band Eigenvalues Occupancy 0 -28.25103 2.00000 1 -14.57176 2.00000 2 -12.90171 2.00000 3 -12.08417 2.00000 4 -11.71412 2.00000 5 -11.70323 2.00000 6 -11.58919 2.00000 7 -11.49186 2.00000 8 -11.27469 2.00000 9 -10.92775 2.00000 10 -10.90380 2.00000 11 -10.87532 2.00000 12 -10.75840 2.00000 13 -10.71737 2.00000 14 -10.68061 2.00000 15 -10.67184 2.00000 16 -10.66177 2.00000 17 -10.63603 2.00000 18 -10.60458 2.00000 19 -10.44115 2.00000 20 -10.43507 2.00000 21 -10.41255 2.00000 22 -10.29244 2.00000 23 -10.27020 2.00000 24 -10.22820 2.00000 25 -10.12761 2.00000 26 -10.10957 2.00000 27 -10.10306 2.00000 28 -10.02252 2.00000 29 -10.00531 2.00000 30 -9.99221 2.00000 31 -9.98009 2.00000 32 -9.94494 2.00000 33 -9.93862 2.00000 34 -9.92569 2.00000 35 -9.90049 2.00000 36 -9.89504 2.00000 37 -9.87781 2.00000 38 -9.87453 2.00000 39 -9.86451 2.00000 40 -9.84741 2.00000 41 -9.84096 2.00000 42 -9.82459 2.00000 43 -9.77385 2.00000 44 -9.76006 2.00000 45 -9.75002 2.00000 46 -9.64176 2.00000 47 -9.64164 2.00000 48 -9.50210 2.00000 49 -9.49292 2.00000 50 -9.48695 2.00000 51 -9.47186 2.00000 52 -9.43003 2.00000 53 -9.42353 2.00000 54 -9.39479 2.00000 55 -9.24428 2.00000 56 -9.22682 2.00000 57 -9.20401 2.00000 58 -9.19544 2.00000 59 -9.19371 2.00000 60 -9.15937 2.00000 61 -9.15523 2.00000 62 -9.14684 2.00000 63 -9.13533 2.00000 64 -9.13276 2.00000 65 -9.11014 2.00000 66 -9.09822 2.00000 67 -9.08378 2.00000 68 -9.06572 2.00000 69 -9.05480 2.00000 70 -9.03206 2.00000 71 -9.01851 2.00000 72 -8.99429 2.00000 73 -8.98299 2.00000 74 -8.97353 2.00000 75 -8.96381 2.00000 76 -8.93461 2.00000 77 -8.92734 2.00000 78 -8.87069 2.00000 79 -8.86556 2.00000 80 -8.84574 2.00000 81 -8.80167 2.00000 82 -8.75500 2.00000 83 -8.70932 2.00000 84 -8.70115 2.00000 85 -8.68495 2.00000 86 -8.67145 2.00000 87 -8.65401 2.00000 88 -8.64315 2.00000 89 -8.54602 2.00000 90 -8.54462 2.00000 91 -8.52705 2.00000 92 -8.51341 2.00000 93 -8.44555 2.00000 94 -8.38335 2.00000 95 -8.37217 2.00000 96 -8.36691 2.00000 97 -8.34011 2.00000 98 -8.32653 2.00000 99 -8.32218 2.00000 100 -8.29209 2.00000 101 -8.26813 2.00000 102 -8.24204 2.00000 103 -8.23235 2.00000 104 -8.23211 2.00000 105 -8.22156 2.00000 106 -8.21069 2.00000 107 -8.19625 2.00000 108 -8.19329 2.00000 109 -8.12324 2.00000 110 -8.09726 2.00000 111 -8.09310 2.00000 112 -8.08576 2.00000 113 -8.06644 2.00000 114 -8.05236 2.00000 115 -8.05221 2.00000 116 -8.02116 2.00000 117 -8.01994 2.00000 118 -8.00537 2.00000 119 -7.98971 2.00000 120 -7.95980 2.00000 121 -7.94807 2.00000 122 -7.93740 2.00000 123 -7.90967 2.00000 124 -7.87268 2.00000 125 -7.67599 2.00000 126 -7.63030 2.00000 127 -7.59335 2.00000 128 -7.56706 2.00000 129 -7.55251 2.00000 130 -7.55126 2.00000 131 -7.54362 2.00000 132 -7.50817 2.00000 133 -7.49816 2.00000 134 -7.47040 2.00000 135 -7.46136 2.00000 136 -7.46121 2.00000 137 -7.43426 2.00000 138 -7.43237 2.00000 139 -7.40158 2.00000 140 -7.39091 2.00000 141 -7.36074 2.00000 142 -7.32442 2.00000 143 -7.31457 2.00000 144 -7.28259 2.00000 145 -7.24954 2.00000 146 -7.24267 2.00000 147 -7.24242 2.00000 148 -7.22835 2.00000 149 -7.18435 2.00000 150 -7.18079 2.00000 151 -7.16601 2.00000 152 -7.14940 2.00000 153 -7.14858 2.00000 154 -7.13324 2.00000 155 -7.12748 2.00000 156 -7.09965 2.00000 157 -7.09597 2.00000 158 -7.06788 2.00000 159 -7.03316 2.00000 160 -6.99819 2.00000 161 -6.99439 2.00000 162 -6.98663 2.00000 163 -6.97992 2.00000 164 -6.97717 2.00000 165 -6.95530 2.00000 166 -6.94164 2.00000 167 -6.93700 2.00000 168 -6.93020 2.00000 169 -6.92210 2.00000 170 -6.91663 2.00000 171 -6.90934 2.00000 172 -6.90819 2.00000 173 -6.90502 2.00000 174 -6.90143 2.00000 175 -6.89696 2.00000 176 -6.87945 2.00000 177 -6.87770 2.00000 178 -6.86879 2.00000 179 -6.86713 2.00000 180 -6.86548 2.00000 181 -6.86264 2.00000 182 -6.86205 2.00000 183 -6.85930 2.00000 184 -6.84590 2.00000 185 -6.84537 2.00000 186 -6.81137 2.00000 187 -6.80873 2.00000 188 -6.76499 2.00000 189 -6.74180 2.00000 190 -6.63767 2.00000 191 -6.61707 2.00000 192 -6.60834 2.00000 193 -6.60255 2.00000 194 -6.55653 2.00000 195 -6.55204 2.00000 196 -6.53905 2.00000 197 -6.53749 2.00000 198 -6.49351 2.00000 199 -6.45448 2.00000 200 -6.42747 2.00000 201 -6.33954 2.00000 202 -6.32958 2.00000 203 -6.32250 2.00000 204 -6.30085 2.00000 205 -5.92736 2.00000 206 -5.89856 2.00000 207 -5.75092 2.00000 208 -5.74055 2.00000 209 -5.67921 2.00000 210 -5.58425 2.00000 211 -5.13165 2.00000 212 -4.46185 1.99999 213 -4.35858 1.62864 214 -4.32901 0.37137 215 -4.21866 0.00001 216 -4.07930 0.00000 217 -4.06197 0.00000 218 -3.94479 0.00000 219 -3.80671 0.00000 220 -3.63253 0.00000 221 -3.62946 0.00000 222 -3.48766 0.00000 223 -3.01416 0.00000 224 -2.80822 0.00000 225 -2.35588 0.00000 226 -2.34213 0.00000 227 -2.16687 0.00000 228 -2.10356 0.00000 229 -1.90708 0.00000 230 -1.78142 0.00000 231 -1.53906 0.00000 232 -1.34377 0.00000 233 -1.15759 0.00000 234 -1.04956 0.00000 235 -0.50792 0.00000 236 -0.46620 0.00000 237 -0.29795 0.00000 238 -0.25156 0.00000 239 0.56699 0.00000 240 0.63747 0.00000 241 0.74366 0.00000 242 0.81529 0.00000 243 1.01700 0.00000 244 1.13823 0.00000 245 1.21588 0.00000 246 1.29274 0.00000 247 1.34383 0.00000 248 1.47328 0.00000 249 1.62144 0.00000 Total Charge: -0.000000 electrons Dipole Moment: [-0.10521192 -0.04366952 -0.04375452] Forces in eV/Ang: 0 Au -0.32136 0.01376 0.01374 1 Au -0.02583 -0.04791 -0.04773 2 Au 0.00001 -0.03946 0.06871 3 Au 0.12265 0.24388 -0.07959 4 Au -0.00016 0.06866 -0.03956 5 Au 0.12273 -0.07966 0.24387 6 Au 0.00418 0.03087 -0.02930 7 Au 0.01273 0.03985 -0.05646 8 Au -0.00030 0.00860 0.02621 9 Au 0.04447 -0.00301 -0.06451 10 Au 0.06757 -0.09951 0.11775 11 Au 0.07191 -0.00417 -0.03671 12 Au -0.03482 0.02498 0.00959 13 Au 0.07711 -0.06812 0.07336 14 Au -0.06999 0.01136 0.03021 15 Au 0.01614 0.01227 -0.01851 16 Au -0.04671 0.04901 -0.04266 17 Au 0.00563 -0.06965 0.00170 18 Au 0.00424 -0.02933 0.03086 19 Au -0.00021 0.02620 0.00866 20 Au 0.01267 -0.05641 0.03990 21 Au 0.04443 -0.06448 -0.00302 22 Au -0.06991 0.03021 0.01145 23 Au 0.01610 -0.01853 0.01226 24 Au -0.04673 -0.04271 0.04900 25 Au 0.00558 0.00164 -0.06974 26 Au 0.06755 0.11769 -0.09954 27 Au 0.07195 -0.03673 -0.00420 28 Au -0.03486 0.00957 0.02507 29 Au 0.07715 0.07339 -0.06805 30 Au -0.28032 0.02883 0.02879 31 Au -0.01896 -0.02191 0.07190 32 Au -0.01899 0.07181 -0.02188 33 Au -0.01971 0.09542 0.09541 34 Au -0.00146 -0.01296 -0.01289 35 Au 0.00564 0.08147 -0.03891 36 Au 0.00566 -0.03887 0.08144 37 Au -0.04349 0.08013 0.08018 38 C -0.18687 -0.78696 -0.78697 39 O 0.30242 0.41744 0.41738 Forces in eV/Ang: 0 Au -0.32136 0.01376 0.01374 1 Au -0.02583 -0.04791 -0.04773 2 Au 0.00001 -0.03946 0.06871 3 Au 0.12265 0.24388 -0.07959 4 Au -0.00016 0.06866 -0.03956 5 Au 0.12273 -0.07966 0.24387 6 Au 0.00418 0.03087 -0.02930 7 Au 0.01273 0.03985 -0.05646 8 Au -0.00030 0.00860 0.02621 9 Au 0.04447 -0.00301 -0.06451 10 Au 0.06757 -0.09951 0.11775 11 Au 0.07191 -0.00417 -0.03671 12 Au -0.03482 0.02498 0.00959 13 Au 0.07711 -0.06812 0.07336 14 Au -0.06999 0.01136 0.03021 15 Au 0.01614 0.01227 -0.01851 16 Au -0.04671 0.04901 -0.04266 17 Au 0.00563 -0.06965 0.00170 18 Au 0.00424 -0.02933 0.03086 19 Au -0.00021 0.02620 0.00866 20 Au 0.01267 -0.05641 0.03990 21 Au 0.04443 -0.06448 -0.00302 22 Au -0.06991 0.03021 0.01145 23 Au 0.01610 -0.01853 0.01226 24 Au -0.04673 -0.04271 0.04900 25 Au 0.00558 0.00164 -0.06974 26 Au 0.06755 0.11769 -0.09954 27 Au 0.07195 -0.03673 -0.00420 28 Au -0.03486 0.00957 0.02507 29 Au 0.07715 0.07339 -0.06805 30 Au -0.28032 0.02883 0.02879 31 Au -0.01896 -0.02191 0.07190 32 Au -0.01899 0.07181 -0.02188 33 Au -0.01971 0.09542 0.09541 34 Au -0.00146 -0.01296 -0.01289 35 Au 0.00564 0.08147 -0.03891 36 Au 0.00566 -0.03887 0.08144 37 Au -0.04349 0.08013 0.08018 38 C -0.18687 -0.78696 -0.78697 39 O 0.30242 0.41744 0.41738 Positions: 0 Au 11.1194 10.0109 10.0110 1 Au 7.1161 10.0270 10.0269 2 Au 9.0753 11.9973 9.9994 3 Au 9.0982 7.9966 10.0056 4 Au 9.0753 9.9994 11.9973 5 Au 9.0982 10.0056 7.9966 6 Au 9.0317 12.0078 14.0450 7 Au 9.0917 12.0391 5.9590 8 Au 9.0718 7.9767 13.9860 9 Au 9.0847 7.9772 5.9790 10 Au 13.1830 10.0564 12.1050 11 Au 13.1018 10.0191 8.0118 12 Au 5.0803 10.0057 12.0372 13 Au 5.1089 9.9951 8.0148 14 Au 11.0811 13.9935 10.0112 15 Au 11.0836 5.9705 10.0112 16 Au 7.0531 14.0341 9.9867 17 Au 7.1154 5.9799 10.0279 18 Au 9.0317 14.0450 12.0078 19 Au 9.0717 13.9860 7.9767 20 Au 9.0917 5.9590 12.0391 21 Au 9.0847 5.9790 7.9772 22 Au 11.0812 10.0112 13.9935 23 Au 11.0836 10.0112 5.9705 24 Au 7.0531 9.9867 14.0341 25 Au 7.1154 10.0279 5.9799 26 Au 13.1830 12.1049 10.0564 27 Au 13.1018 8.0118 10.0192 28 Au 5.0803 12.0372 10.0056 29 Au 5.1089 8.0148 9.9951 30 Au 11.1700 12.1660 12.1661 31 Au 11.2397 12.1134 7.9105 32 Au 11.2397 7.9105 12.1134 33 Au 11.2393 7.8484 7.8484 34 Au 6.9330 12.1547 12.1547 35 Au 6.8905 12.1842 7.8046 36 Au 6.8905 7.8046 12.1842 37 Au 6.9507 7.8384 7.8384 38 C 14.2206 12.0058 12.0058 39 O 14.7953 12.7398 12.7398 .------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | Au | | | Au O | | | AuAuAu | | | Au Au C | | | Au AuAu AuAu | | | AuAu Au Au Au | | | Au Au Au | | | Au | | | Au Au Au AuAu | | | AuAu Au Au Au | | | Au Au Au | | | Au | | | Au Au | | .--------------Au--------------------------------. | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / |/ / *------------------------------------------------* Unit Cell: Periodic Length Points Spacing ----------------------------------------- x-axis no 20.0000 112 0.1786 y-axis no 20.0000 112 0.1786 z-axis no 20.0000 112 0.1786 Using the PBE Exchange-Correlation Functional. Spin-Paired Calculation Au-setup: name : Gold id : b12133f335f6ca0d89c4b1ccaa844e9a Z : 79 valence: 11 core : 68 charge : 0.0 file : /home/camp/askhl/setups/Au.PBE.gz cutoffs: 1.32(comp), 2.33(filt), 2.81(core), lmax=2 valence states: energy radius 6s(1) -5.728 1.323 6p(0) -0.775 1.323 5d(10) -6.891 1.323 *s 21.484 1.323 *p 26.436 1.323 *d 20.321 1.323 C-setup: name : Carbon id : 4aa54d4b901d75f77cc0ea3eec22967b Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/camp/askhl/setups/C.PBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2) -13.751 0.635 2p(2) -5.284 0.635 *s 13.461 0.635 *p 21.927 0.635 *d 0.000 0.635 O-setup: name : Oxygen id : c7d727ddbf81696289a2bba6bb064aec Z : 8 valence: 6 core : 2 charge : 0.0 file : /home/camp/askhl/setups/O.PBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -23.961 0.741 2p(4) -9.029 0.741 *s 3.251 0.741 *p 18.182 0.741 *d 0.000 0.741 Total Charge: 0.000000 Fermi Temperature: 0.010000 Mode: lcao Eigen Solver: lcao (direct) Diagonalizer: Lapack Inverse Cholesky: Lapack Poisson Solver: GaussSeidel (Mehrstellen finite-difference stencil) Interpolation: 6th Order Reference Energy: -19633809.731714 Gamma Point Calculation Using Domain Decomposition: 2 x 2 x 1 1 k-point in the Irreducible Part of the Brillouin Zone (total: 1) Linear Mixing Parameter: 0.1 Pulay Mixing with 5 Old Densities Damping of Long Wave Oscillations: 100 Convergence Criteria: Total Energy Change per Atom: 0.001 eV / atom Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 250 Bands to Converge: Occupied States Only Number of Valence Electrons: 428 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 04:34:18 -78.86032 3 5 iter: 2 04:34:38 -2.9 -78.84366 3 4 iter: 3 04:34:56 -3.2 -78.83810 2 3 iter: 4 04:35:14 -3.4 -78.83747 2 2 iter: 5 04:35:33 -3.6 -78.83559 2 3 iter: 6 04:35:50 -3.8 -78.83519 2 2 iter: 7 04:36:08 -4.0 -78.83532 2 2 ------------------------------------ Converged After 7 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -19633809.73171) ------------------------- Kinetic: -481.54342 Potential: +458.65948 External: +0.00000 XC: -57.21598 Entropy (-ST): -0.01731 Local: +1.27324 ------------------------- Free Energy: -78.84398 Zero Kelvin: -78.83532 Fermi Level: -4.35240069132 Band Eigenvalues Occupancy 0 -27.98458 2.00000 1 -14.62818 2.00000 2 -12.92168 2.00000 3 -12.03961 2.00000 4 -11.73381 2.00000 5 -11.71954 2.00000 6 -11.60943 2.00000 7 -11.42904 2.00000 8 -11.15716 2.00000 9 -10.94025 2.00000 10 -10.92298 2.00000 11 -10.89073 2.00000 12 -10.78294 2.00000 13 -10.73403 2.00000 14 -10.69500 2.00000 15 -10.68978 2.00000 16 -10.67146 2.00000 17 -10.63951 2.00000 18 -10.60730 2.00000 19 -10.45918 2.00000 20 -10.45625 2.00000 21 -10.42667 2.00000 22 -10.31152 2.00000 23 -10.28009 2.00000 24 -10.24202 2.00000 25 -10.14798 2.00000 26 -10.12378 2.00000 27 -10.12025 2.00000 28 -10.03612 2.00000 29 -10.01476 2.00000 30 -10.00677 2.00000 31 -9.98688 2.00000 32 -9.95470 2.00000 33 -9.94349 2.00000 34 -9.93181 2.00000 35 -9.91113 2.00000 36 -9.90799 2.00000 37 -9.88470 2.00000 38 -9.88296 2.00000 39 -9.87130 2.00000 40 -9.85957 2.00000 41 -9.84892 2.00000 42 -9.83602 2.00000 43 -9.77843 2.00000 44 -9.76126 2.00000 45 -9.74952 2.00000 46 -9.64988 2.00000 47 -9.64837 2.00000 48 -9.50739 2.00000 49 -9.49908 2.00000 50 -9.49606 2.00000 51 -9.47863 2.00000 52 -9.44053 2.00000 53 -9.42613 2.00000 54 -9.39453 2.00000 55 -9.25070 2.00000 56 -9.24158 2.00000 57 -9.21200 2.00000 58 -9.20378 2.00000 59 -9.20306 2.00000 60 -9.15815 2.00000 61 -9.15784 2.00000 62 -9.15496 2.00000 63 -9.13995 2.00000 64 -9.13694 2.00000 65 -9.12104 2.00000 66 -9.09999 2.00000 67 -9.08067 2.00000 68 -9.07484 2.00000 69 -9.05834 2.00000 70 -9.03863 2.00000 71 -9.02702 2.00000 72 -9.00352 2.00000 73 -8.99429 2.00000 74 -8.97565 2.00000 75 -8.96819 2.00000 76 -8.94016 2.00000 77 -8.93096 2.00000 78 -8.87807 2.00000 79 -8.86958 2.00000 80 -8.84974 2.00000 81 -8.80957 2.00000 82 -8.76473 2.00000 83 -8.71772 2.00000 84 -8.71177 2.00000 85 -8.69112 2.00000 86 -8.67830 2.00000 87 -8.66721 2.00000 88 -8.65365 2.00000 89 -8.55242 2.00000 90 -8.54968 2.00000 91 -8.53584 2.00000 92 -8.52026 2.00000 93 -8.45177 2.00000 94 -8.40388 2.00000 95 -8.39499 2.00000 96 -8.38805 2.00000 97 -8.35018 2.00000 98 -8.33682 2.00000 99 -8.32660 2.00000 100 -8.30836 2.00000 101 -8.27957 2.00000 102 -8.25145 2.00000 103 -8.25044 2.00000 104 -8.23782 2.00000 105 -8.22479 2.00000 106 -8.21492 2.00000 107 -8.20952 2.00000 108 -8.20195 2.00000 109 -8.14210 2.00000 110 -8.11135 2.00000 111 -8.10248 2.00000 112 -8.09317 2.00000 113 -8.07734 2.00000 114 -8.07074 2.00000 115 -8.06886 2.00000 116 -8.03653 2.00000 117 -8.02581 2.00000 118 -8.01680 2.00000 119 -8.00192 2.00000 120 -7.97164 2.00000 121 -7.95405 2.00000 122 -7.94991 2.00000 123 -7.91483 2.00000 124 -7.88139 2.00000 125 -7.69057 2.00000 126 -7.65283 2.00000 127 -7.60257 2.00000 128 -7.57969 2.00000 129 -7.56633 2.00000 130 -7.56258 2.00000 131 -7.55416 2.00000 132 -7.51885 2.00000 133 -7.50762 2.00000 134 -7.47565 2.00000 135 -7.46659 2.00000 136 -7.46481 2.00000 137 -7.43873 2.00000 138 -7.43350 2.00000 139 -7.40460 2.00000 140 -7.40153 2.00000 141 -7.36298 2.00000 142 -7.33194 2.00000 143 -7.32511 2.00000 144 -7.28850 2.00000 145 -7.26170 2.00000 146 -7.25421 2.00000 147 -7.25062 2.00000 148 -7.23553 2.00000 149 -7.19898 2.00000 150 -7.19094 2.00000 151 -7.17006 2.00000 152 -7.15883 2.00000 153 -7.15357 2.00000 154 -7.14135 2.00000 155 -7.13131 2.00000 156 -7.10946 2.00000 157 -7.10321 2.00000 158 -7.07558 2.00000 159 -7.03818 2.00000 160 -7.00539 2.00000 161 -6.99993 2.00000 162 -6.99157 2.00000 163 -6.98729 2.00000 164 -6.98531 2.00000 165 -6.96297 2.00000 166 -6.94903 2.00000 167 -6.94009 2.00000 168 -6.93377 2.00000 169 -6.92898 2.00000 170 -6.91996 2.00000 171 -6.91596 2.00000 172 -6.91072 2.00000 173 -6.90669 2.00000 174 -6.90505 2.00000 175 -6.89915 2.00000 176 -6.88399 2.00000 177 -6.88173 2.00000 178 -6.87288 2.00000 179 -6.86983 2.00000 180 -6.86738 2.00000 181 -6.86471 2.00000 182 -6.86325 2.00000 183 -6.86087 2.00000 184 -6.84804 2.00000 185 -6.84525 2.00000 186 -6.81475 2.00000 187 -6.80570 2.00000 188 -6.76509 2.00000 189 -6.74165 2.00000 190 -6.64809 2.00000 191 -6.62645 2.00000 192 -6.61602 2.00000 193 -6.60962 2.00000 194 -6.56582 2.00000 195 -6.56296 2.00000 196 -6.54549 2.00000 197 -6.53686 2.00000 198 -6.50123 2.00000 199 -6.45913 2.00000 200 -6.43079 2.00000 201 -6.34990 2.00000 202 -6.33952 2.00000 203 -6.33509 2.00000 204 -6.29839 2.00000 205 -5.92963 2.00000 206 -5.89562 2.00000 207 -5.75014 2.00000 208 -5.74548 2.00000 209 -5.68704 2.00000 210 -5.57371 2.00000 211 -5.13104 2.00000 212 -4.48964 2.00000 213 -4.36930 1.68835 214 -4.33550 0.31165 215 -4.22801 0.00001 216 -4.08571 0.00000 217 -4.06496 0.00000 218 -3.95070 0.00000 219 -3.79382 0.00000 220 -3.62793 0.00000 221 -3.62550 0.00000 222 -3.48696 0.00000 223 -3.01605 0.00000 224 -2.82730 0.00000 225 -2.35234 0.00000 226 -2.33752 0.00000 227 -2.16012 0.00000 228 -2.11329 0.00000 229 -1.90621 0.00000 230 -1.79091 0.00000 231 -1.53899 0.00000 232 -1.36632 0.00000 233 -1.14662 0.00000 234 -1.04876 0.00000 235 -0.51483 0.00000 236 -0.48741 0.00000 237 -0.30414 0.00000 238 -0.26436 0.00000 239 0.55541 0.00000 240 0.62010 0.00000 241 0.74349 0.00000 242 0.82545 0.00000 243 1.03204 0.00000 244 1.12895 0.00000 245 1.20929 0.00000 246 1.28523 0.00000 247 1.32081 0.00000 248 1.46010 0.00000 249 1.62926 0.00000 Total Charge: 0.000000 electrons Dipole Moment: [-0.14897316 -0.06267789 -0.06266282] Forces in eV/Ang: 0 Au -0.35581 0.00571 0.00563 1 Au -0.05819 -0.07222 -0.07208 2 Au -0.00968 -0.01564 0.08880 3 Au 0.12464 0.23740 -0.09265 4 Au -0.00985 0.08880 -0.01579 5 Au 0.12474 -0.09266 0.23736 6 Au 0.01848 0.04608 -0.02520 7 Au 0.01588 0.02051 -0.03956 8 Au 0.01011 0.01615 0.04680 9 Au 0.05456 0.00727 -0.06147 10 Au 0.03840 -0.15447 0.10059 11 Au 0.08140 -0.03010 -0.05850 12 Au -0.04704 0.02157 -0.00215 13 Au 0.06641 -0.06155 0.04985 14 Au -0.07669 0.03200 0.03081 15 Au 0.03060 0.02855 -0.02586 16 Au -0.04119 0.04808 -0.04083 17 Au -0.01128 -0.07110 -0.01618 18 Au 0.01854 -0.02522 0.04604 19 Au 0.01023 0.04678 0.01619 20 Au 0.01578 -0.03951 0.02052 21 Au 0.05452 -0.06143 0.00724 22 Au -0.07660 0.03085 0.03213 23 Au 0.03056 -0.02583 0.02855 24 Au -0.04118 -0.04088 0.04803 25 Au -0.01132 -0.01624 -0.07120 26 Au 0.03834 0.10056 -0.15457 27 Au 0.08146 -0.05851 -0.03018 28 Au -0.04709 -0.00213 0.02166 29 Au 0.06647 0.04990 -0.06148 30 Au -0.23074 0.05730 0.05721 31 Au -0.00072 0.01964 0.02257 32 Au -0.00074 0.02249 0.01967 33 Au 0.00308 0.09861 0.09856 34 Au -0.01711 0.00412 0.00417 35 Au 0.01275 0.09625 -0.05173 36 Au 0.01274 -0.05168 0.09620 37 Au -0.06134 0.07173 0.07178 38 C 0.22539 -0.11393 -0.11392 39 O -0.09029 -0.13692 -0.13680 Forces in eV/Ang: 0 Au -0.35581 0.00571 0.00563 1 Au -0.05819 -0.07222 -0.07208 2 Au -0.00968 -0.01564 0.08880 3 Au 0.12464 0.23740 -0.09265 4 Au -0.00985 0.08880 -0.01579 5 Au 0.12474 -0.09266 0.23736 6 Au 0.01848 0.04608 -0.02520 7 Au 0.01588 0.02051 -0.03956 8 Au 0.01011 0.01615 0.04680 9 Au 0.05456 0.00727 -0.06147 10 Au 0.03840 -0.15447 0.10059 11 Au 0.08140 -0.03010 -0.05850 12 Au -0.04704 0.02157 -0.00215 13 Au 0.06641 -0.06155 0.04985 14 Au -0.07669 0.03200 0.03081 15 Au 0.03060 0.02855 -0.02586 16 Au -0.04119 0.04808 -0.04083 17 Au -0.01128 -0.07110 -0.01618 18 Au 0.01854 -0.02522 0.04604 19 Au 0.01023 0.04678 0.01619 20 Au 0.01578 -0.03951 0.02052 21 Au 0.05452 -0.06143 0.00724 22 Au -0.07660 0.03085 0.03213 23 Au 0.03056 -0.02583 0.02855 24 Au -0.04118 -0.04088 0.04803 25 Au -0.01132 -0.01624 -0.07120 26 Au 0.03834 0.10056 -0.15457 27 Au 0.08146 -0.05851 -0.03018 28 Au -0.04709 -0.00213 0.02166 29 Au 0.06647 0.04990 -0.06148 30 Au -0.23074 0.05730 0.05721 31 Au -0.00072 0.01964 0.02257 32 Au -0.00074 0.02249 0.01967 33 Au 0.00308 0.09861 0.09856 34 Au -0.01711 0.00412 0.00417 35 Au 0.01275 0.09625 -0.05173 36 Au 0.01274 -0.05168 0.09620 37 Au -0.06134 0.07173 0.07178 38 C 0.22539 -0.11393 -0.11392 39 O -0.09029 -0.13692 -0.13680 Positions: 0 Au 11.1176 10.0137 10.0137 1 Au 7.1181 10.0290 10.0290 2 Au 9.0729 11.9971 10.0012 3 Au 9.1019 8.0009 10.0045 4 Au 9.0729 10.0012 11.9971 5 Au 9.1019 10.0045 8.0009 6 Au 9.0240 12.0073 14.0492 7 Au 9.0927 12.0423 5.9544 8 Au 9.0697 7.9766 13.9836 9 Au 9.0853 7.9768 5.9763 10 Au 13.1935 10.0605 12.1176 11 Au 13.1040 10.0213 8.0148 12 Au 5.0796 10.0069 12.0394 13 Au 5.1147 9.9939 8.0201 14 Au 11.0758 13.9919 10.0135 15 Au 11.0810 5.9688 10.0122 16 Au 7.0500 14.0382 9.9838 17 Au 7.1212 5.9772 10.0312 18 Au 9.0240 14.0492 12.0073 19 Au 9.0697 13.9836 7.9766 20 Au 9.0928 5.9544 12.0423 21 Au 9.0853 5.9763 7.9768 22 Au 11.0758 10.0134 13.9919 23 Au 11.0810 10.0122 5.9689 24 Au 7.0500 9.9838 14.0382 25 Au 7.1212 10.0312 5.9772 26 Au 13.1935 12.1175 10.0606 27 Au 13.1040 8.0148 10.0213 28 Au 5.0796 12.0394 10.0069 29 Au 5.1147 8.0201 9.9939 30 Au 11.1515 12.1640 12.1640 31 Au 11.2348 12.1041 7.9238 32 Au 11.2348 7.9238 12.1041 33 Au 11.2347 7.8552 7.8552 34 Au 6.9366 12.1506 12.1506 35 Au 6.8890 12.1862 7.8022 36 Au 6.8890 7.8022 12.1862 37 Au 6.9561 7.8431 7.8431 38 C 14.2299 11.9893 11.9893 39 O 14.7855 12.7345 12.7345 .------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | Au | | | Au O | | | AuAuAu | | | Au Au C | | | Au AuAu AuAu | | | AuAu Au Au Au | | | Au Au Au | | | Au | | | Au Au Au AuAu | | | AuAu Au Au Au | | | Au AuAu | | | Au | | | Au Au | | .--------------Au--------------------------------. | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / |/ / *------------------------------------------------* Unit Cell: Periodic Length Points Spacing ----------------------------------------- x-axis no 20.0000 112 0.1786 y-axis no 20.0000 112 0.1786 z-axis no 20.0000 112 0.1786 Using the PBE Exchange-Correlation Functional. Spin-Paired Calculation Au-setup: name : Gold id : b12133f335f6ca0d89c4b1ccaa844e9a Z : 79 valence: 11 core : 68 charge : 0.0 file : /home/camp/askhl/setups/Au.PBE.gz cutoffs: 1.32(comp), 2.33(filt), 2.81(core), lmax=2 valence states: energy radius 6s(1) -5.728 1.323 6p(0) -0.775 1.323 5d(10) -6.891 1.323 *s 21.484 1.323 *p 26.436 1.323 *d 20.321 1.323 C-setup: name : Carbon id : 4aa54d4b901d75f77cc0ea3eec22967b Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/camp/askhl/setups/C.PBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2) -13.751 0.635 2p(2) -5.284 0.635 *s 13.461 0.635 *p 21.927 0.635 *d 0.000 0.635 O-setup: name : Oxygen id : c7d727ddbf81696289a2bba6bb064aec Z : 8 valence: 6 core : 2 charge : 0.0 file : /home/camp/askhl/setups/O.PBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -23.961 0.741 2p(4) -9.029 0.741 *s 3.251 0.741 *p 18.182 0.741 *d 0.000 0.741 Total Charge: 0.000000 Fermi Temperature: 0.010000 Mode: lcao Eigen Solver: lcao (direct) Diagonalizer: Lapack Inverse Cholesky: Lapack Poisson Solver: GaussSeidel (Mehrstellen finite-difference stencil) Interpolation: 6th Order Reference Energy: -19633809.731714 Gamma Point Calculation Using Domain Decomposition: 2 x 2 x 1 1 k-point in the Irreducible Part of the Brillouin Zone (total: 1) Linear Mixing Parameter: 0.1 Pulay Mixing with 5 Old Densities Damping of Long Wave Oscillations: 100 Convergence Criteria: Total Energy Change per Atom: 0.001 eV / atom Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 250 Bands to Converge: Occupied States Only Number of Valence Electrons: 428 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 04:37:00 -78.85993 3 5 iter: 2 04:37:21 -3.1 -78.85658 3 3 iter: 3 04:37:41 -3.4 -78.85556 3 2 iter: 4 04:38:01 -3.6 -78.85421 2 2 iter: 5 04:38:21 -3.8 -78.85304 2 2 iter: 6 04:38:41 -4.0 -78.85244 2 2 ------------------------------------ Converged After 6 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -19633809.73171) ------------------------- Kinetic: -480.83809 Potential: +458.00781 External: +0.00000 XC: -57.31796 Entropy (-ST): -0.01546 Local: +1.30353 ------------------------- Free Energy: -78.86017 Zero Kelvin: -78.85244 Fermi Level: -4.35971973981 Band Eigenvalues Occupancy 0 -27.86483 2.00000 1 -14.65447 2.00000 2 -12.94231 2.00000 3 -12.00855 2.00000 4 -11.74548 2.00000 5 -11.73506 2.00000 6 -11.62125 2.00000 7 -11.41309 2.00000 8 -11.10650 2.00000 9 -10.95881 2.00000 10 -10.93542 2.00000 11 -10.89782 2.00000 12 -10.80336 2.00000 13 -10.74625 2.00000 14 -10.70403 2.00000 15 -10.70363 2.00000 16 -10.67857 2.00000 17 -10.64551 2.00000 18 -10.61071 2.00000 19 -10.47020 2.00000 20 -10.46951 2.00000 21 -10.43711 2.00000 22 -10.32210 2.00000 23 -10.28636 2.00000 24 -10.24972 2.00000 25 -10.15529 2.00000 26 -10.13167 2.00000 27 -10.12810 2.00000 28 -10.04384 2.00000 29 -10.02293 2.00000 30 -10.00719 2.00000 31 -9.98804 2.00000 32 -9.95453 2.00000 33 -9.94389 2.00000 34 -9.93459 2.00000 35 -9.91366 2.00000 36 -9.91008 2.00000 37 -9.88756 2.00000 38 -9.88508 2.00000 39 -9.87180 2.00000 40 -9.86282 2.00000 41 -9.85178 2.00000 42 -9.84038 2.00000 43 -9.77718 2.00000 44 -9.76100 2.00000 45 -9.74387 2.00000 46 -9.64949 2.00000 47 -9.64946 2.00000 48 -9.50561 2.00000 49 -9.49877 2.00000 50 -9.49644 2.00000 51 -9.48126 2.00000 52 -9.44445 2.00000 53 -9.42860 2.00000 54 -9.39046 2.00000 55 -9.25005 2.00000 56 -9.24864 2.00000 57 -9.21248 2.00000 58 -9.20652 2.00000 59 -9.20540 2.00000 60 -9.15902 2.00000 61 -9.15489 2.00000 62 -9.15476 2.00000 63 -9.14112 2.00000 64 -9.13286 2.00000 65 -9.12550 2.00000 66 -9.09742 2.00000 67 -9.07820 2.00000 68 -9.07211 2.00000 69 -9.05953 2.00000 70 -9.04423 2.00000 71 -9.03128 2.00000 72 -9.00930 2.00000 73 -8.99955 2.00000 74 -8.97816 2.00000 75 -8.96993 2.00000 76 -8.94065 2.00000 77 -8.93295 2.00000 78 -8.88089 2.00000 79 -8.87135 2.00000 80 -8.85039 2.00000 81 -8.81096 2.00000 82 -8.76666 2.00000 83 -8.72140 2.00000 84 -8.71990 2.00000 85 -8.69624 2.00000 86 -8.68098 2.00000 87 -8.67094 2.00000 88 -8.65523 2.00000 89 -8.55689 2.00000 90 -8.55108 2.00000 91 -8.53554 2.00000 92 -8.52475 2.00000 93 -8.45151 2.00000 94 -8.41399 2.00000 95 -8.40651 2.00000 96 -8.39810 2.00000 97 -8.35703 2.00000 98 -8.34580 2.00000 99 -8.32451 2.00000 100 -8.31733 2.00000 101 -8.28653 2.00000 102 -8.26383 2.00000 103 -8.25462 2.00000 104 -8.23776 2.00000 105 -8.22392 2.00000 106 -8.21864 2.00000 107 -8.20880 2.00000 108 -8.20521 2.00000 109 -8.15272 2.00000 110 -8.11587 2.00000 111 -8.10806 2.00000 112 -8.09783 2.00000 113 -8.08629 2.00000 114 -8.07928 2.00000 115 -8.07482 2.00000 116 -8.04359 2.00000 117 -8.02982 2.00000 118 -8.02089 2.00000 119 -8.00989 2.00000 120 -7.97948 2.00000 121 -7.95613 2.00000 122 -7.95027 2.00000 123 -7.91273 2.00000 124 -7.88423 2.00000 125 -7.69762 2.00000 126 -7.66700 2.00000 127 -7.60742 2.00000 128 -7.58422 2.00000 129 -7.57346 2.00000 130 -7.56859 2.00000 131 -7.55924 2.00000 132 -7.52623 2.00000 133 -7.51367 2.00000 134 -7.47699 2.00000 135 -7.46936 2.00000 136 -7.46457 2.00000 137 -7.44086 2.00000 138 -7.43272 2.00000 139 -7.40509 2.00000 140 -7.40472 2.00000 141 -7.36374 2.00000 142 -7.33430 2.00000 143 -7.32745 2.00000 144 -7.28979 2.00000 145 -7.27036 2.00000 146 -7.26130 2.00000 147 -7.25667 2.00000 148 -7.23665 2.00000 149 -7.21067 2.00000 150 -7.19401 2.00000 151 -7.17327 2.00000 152 -7.16459 2.00000 153 -7.15552 2.00000 154 -7.14427 2.00000 155 -7.13282 2.00000 156 -7.11434 2.00000 157 -7.10722 2.00000 158 -7.07822 2.00000 159 -7.04140 2.00000 160 -7.00935 2.00000 161 -7.00433 2.00000 162 -6.99338 2.00000 163 -6.99009 2.00000 164 -6.98983 2.00000 165 -6.96678 2.00000 166 -6.95227 2.00000 167 -6.93976 2.00000 168 -6.93511 2.00000 169 -6.93223 2.00000 170 -6.91995 2.00000 171 -6.91948 2.00000 172 -6.90976 2.00000 173 -6.90695 2.00000 174 -6.90646 2.00000 175 -6.89885 2.00000 176 -6.88448 2.00000 177 -6.88310 2.00000 178 -6.87297 2.00000 179 -6.86897 2.00000 180 -6.86685 2.00000 181 -6.86397 2.00000 182 -6.86080 2.00000 183 -6.85887 2.00000 184 -6.84751 2.00000 185 -6.84517 2.00000 186 -6.81454 2.00000 187 -6.80275 2.00000 188 -6.76243 2.00000 189 -6.73946 2.00000 190 -6.65430 2.00000 191 -6.63212 2.00000 192 -6.61944 2.00000 193 -6.61186 2.00000 194 -6.57216 2.00000 195 -6.56898 2.00000 196 -6.54822 2.00000 197 -6.53674 2.00000 198 -6.50522 2.00000 199 -6.46009 2.00000 200 -6.43089 2.00000 201 -6.35580 2.00000 202 -6.34437 2.00000 203 -6.34182 2.00000 204 -6.29940 2.00000 205 -5.93031 2.00000 206 -5.89242 2.00000 207 -5.74854 2.00000 208 -5.74574 2.00000 209 -5.68937 2.00000 210 -5.56496 2.00000 211 -5.13178 2.00000 212 -4.50906 2.00000 213 -4.37873 1.74001 214 -4.34071 0.25999 215 -4.23135 0.00001 216 -4.09021 0.00000 217 -4.06439 0.00000 218 -3.95233 0.00000 219 -3.78503 0.00000 220 -3.62499 0.00000 221 -3.61893 0.00000 222 -3.48447 0.00000 223 -3.01770 0.00000 224 -2.83646 0.00000 225 -2.35759 0.00000 226 -2.32662 0.00000 227 -2.15175 0.00000 228 -2.11788 0.00000 229 -1.90341 0.00000 230 -1.79709 0.00000 231 -1.53710 0.00000 232 -1.37705 0.00000 233 -1.13667 0.00000 234 -1.05071 0.00000 235 -0.51671 0.00000 236 -0.50266 0.00000 237 -0.30850 0.00000 238 -0.27278 0.00000 239 0.54603 0.00000 240 0.60644 0.00000 241 0.74188 0.00000 242 0.83467 0.00000 243 1.04274 0.00000 244 1.12789 0.00000 245 1.21016 0.00000 246 1.27984 0.00000 247 1.30728 0.00000 248 1.45641 0.00000 249 1.63289 0.00000 Total Charge: -0.000000 electrons Dipole Moment: [-0.17327545 -0.07217085 -0.07219172] Forces in eV/Ang: 0 Au -0.23604 0.02949 0.02948 1 Au -0.07880 -0.06267 -0.06261 2 Au -0.05009 0.03085 0.07719 3 Au 0.08413 0.14434 -0.06945 4 Au -0.05016 0.07718 0.03078 5 Au 0.08414 -0.06947 0.14437 6 Au 0.01075 0.06009 -0.00574 7 Au 0.02089 0.00562 -0.00494 8 Au 0.01769 0.01259 0.04477 9 Au 0.05069 0.00087 -0.04058 10 Au -0.02858 -0.16325 0.03485 11 Au 0.07760 -0.03648 -0.05438 12 Au -0.04081 0.01431 -0.00264 13 Au 0.05885 -0.01061 -0.00281 14 Au -0.06080 0.04139 0.03173 15 Au 0.04188 0.04194 -0.02148 16 Au -0.04205 0.03558 -0.03715 17 Au -0.01628 -0.04467 -0.02654 18 Au 0.01081 -0.00575 0.06005 19 Au 0.01782 0.04476 0.01265 20 Au 0.02079 -0.00492 0.00562 21 Au 0.05066 -0.04058 0.00089 22 Au -0.06077 0.03176 0.04146 23 Au 0.04185 -0.02145 0.04196 24 Au -0.04206 -0.03721 0.03555 25 Au -0.01632 -0.02661 -0.04474 26 Au -0.02860 0.03488 -0.16335 27 Au 0.07764 -0.05442 -0.03656 28 Au -0.04084 -0.00262 0.01441 29 Au 0.05889 -0.00282 -0.01052 30 Au -0.11484 0.04056 0.04047 31 Au 0.00679 0.05642 -0.03045 32 Au 0.00674 -0.03054 0.05641 33 Au 0.02272 0.08099 0.08099 34 Au -0.03374 0.01257 0.01263 35 Au 0.01228 0.08974 -0.05459 36 Au 0.01226 -0.05458 0.08969 37 Au -0.03146 0.04170 0.04179 38 C 0.38679 0.08558 0.08567 39 O -0.23437 -0.37348 -0.37345 Forces in eV/Ang: 0 Au -0.23604 0.02949 0.02948 1 Au -0.07880 -0.06267 -0.06261 2 Au -0.05009 0.03085 0.07719 3 Au 0.08413 0.14434 -0.06945 4 Au -0.05016 0.07718 0.03078 5 Au 0.08414 -0.06947 0.14437 6 Au 0.01075 0.06009 -0.00574 7 Au 0.02089 0.00562 -0.00494 8 Au 0.01769 0.01259 0.04477 9 Au 0.05069 0.00087 -0.04058 10 Au -0.02858 -0.16325 0.03485 11 Au 0.07760 -0.03648 -0.05438 12 Au -0.04081 0.01431 -0.00264 13 Au 0.05885 -0.01061 -0.00281 14 Au -0.06080 0.04139 0.03173 15 Au 0.04188 0.04194 -0.02148 16 Au -0.04205 0.03558 -0.03715 17 Au -0.01628 -0.04467 -0.02654 18 Au 0.01081 -0.00575 0.06005 19 Au 0.01782 0.04476 0.01265 20 Au 0.02079 -0.00492 0.00562 21 Au 0.05066 -0.04058 0.00089 22 Au -0.06077 0.03176 0.04146 23 Au 0.04185 -0.02145 0.04196 24 Au -0.04206 -0.03721 0.03555 25 Au -0.01632 -0.02661 -0.04474 26 Au -0.02860 0.03488 -0.16335 27 Au 0.07764 -0.05442 -0.03656 28 Au -0.04084 -0.00262 0.01441 29 Au 0.05889 -0.00282 -0.01052 30 Au -0.11484 0.04056 0.04047 31 Au 0.00679 0.05642 -0.03045 32 Au 0.00674 -0.03054 0.05641 33 Au 0.02272 0.08099 0.08099 34 Au -0.03374 0.01257 0.01263 35 Au 0.01228 0.08974 -0.05459 36 Au 0.01226 -0.05458 0.08969 37 Au -0.03146 0.04170 0.04179 38 C 0.38679 0.08558 0.08567 39 O -0.23437 -0.37348 -0.37345 Positions: 0 Au 11.1145 10.0193 10.0192 1 Au 7.1182 10.0304 10.0304 2 Au 9.0684 11.9984 10.0044 3 Au 9.1070 8.0071 10.0025 4 Au 9.0684 10.0044 11.9984 5 Au 9.1070 10.0025 8.0071 6 Au 9.0148 12.0087 14.0545 7 Au 9.0948 12.0467 5.9498 8 Au 9.0679 7.9761 13.9815 9 Au 9.0870 7.9755 5.9728 10 Au 13.2032 10.0626 12.1316 11 Au 13.1082 10.0233 8.0169 12 Au 5.0782 10.0085 12.0420 13 Au 5.1229 9.9938 8.0245 14 Au 11.0692 13.9909 10.0166 15 Au 11.0796 5.9681 10.0131 16 Au 7.0452 14.0434 9.9798 17 Au 7.1267 5.9738 10.0341 18 Au 9.0148 14.0545 12.0087 19 Au 9.0679 13.9815 7.9761 20 Au 9.0948 5.9498 12.0467 21 Au 9.0870 5.9728 7.9755 22 Au 11.0692 10.0166 13.9909 23 Au 11.0796 10.0131 5.9681 24 Au 7.0452 9.9798 14.0434 25 Au 7.1267 10.0341 5.9738 26 Au 13.2032 12.1316 10.0626 27 Au 13.1082 8.0169 10.0233 28 Au 5.0782 12.0420 10.0084 29 Au 5.1229 8.0245 9.9938 30 Au 11.1304 12.1614 12.1614 31 Au 11.2290 12.0951 7.9379 32 Au 11.2291 7.9379 12.0951 33 Au 11.2300 7.8643 7.8643 34 Au 6.9398 12.1462 12.1462 35 Au 6.8875 12.1902 7.7985 36 Au 6.8875 7.7985 12.1902 37 Au 6.9627 7.8487 7.8487 38 C 14.2456 11.9655 11.9656 39 O 14.7724 12.7242 12.7242 .------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | Au | | | Au O | | | AuAu | | | Au Au Au C | | | Au AuAu AuAu | | | AuAu Au Au Au | | | Au Au Au | | | Au | | | Au Au Au AuAu | | | AuAu Au Au Au | | | Au AuAu | | | Au | | | Au Au | | .--------------Au--------------------------------. | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / |/ / *------------------------------------------------* Unit Cell: Periodic Length Points Spacing ----------------------------------------- x-axis no 20.0000 112 0.1786 y-axis no 20.0000 112 0.1786 z-axis no 20.0000 112 0.1786 Using the PBE Exchange-Correlation Functional. Spin-Paired Calculation Au-setup: name : Gold id : b12133f335f6ca0d89c4b1ccaa844e9a Z : 79 valence: 11 core : 68 charge : 0.0 file : /home/camp/askhl/setups/Au.PBE.gz cutoffs: 1.32(comp), 2.33(filt), 2.81(core), lmax=2 valence states: energy radius 6s(1) -5.728 1.323 6p(0) -0.775 1.323 5d(10) -6.891 1.323 *s 21.484 1.323 *p 26.436 1.323 *d 20.321 1.323 C-setup: name : Carbon id : 4aa54d4b901d75f77cc0ea3eec22967b Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/camp/askhl/setups/C.PBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2) -13.751 0.635 2p(2) -5.284 0.635 *s 13.461 0.635 *p 21.927 0.635 *d 0.000 0.635 O-setup: name : Oxygen id : c7d727ddbf81696289a2bba6bb064aec Z : 8 valence: 6 core : 2 charge : 0.0 file : /home/camp/askhl/setups/O.PBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -23.961 0.741 2p(4) -9.029 0.741 *s 3.251 0.741 *p 18.182 0.741 *d 0.000 0.741 Total Charge: 0.000000 Fermi Temperature: 0.010000 Mode: lcao Eigen Solver: lcao (direct) Diagonalizer: Lapack Inverse Cholesky: Lapack Poisson Solver: GaussSeidel (Mehrstellen finite-difference stencil) Interpolation: 6th Order Reference Energy: -19633809.731714 Gamma Point Calculation Using Domain Decomposition: 2 x 2 x 1 1 k-point in the Irreducible Part of the Brillouin Zone (total: 1) Linear Mixing Parameter: 0.1 Pulay Mixing with 5 Old Densities Damping of Long Wave Oscillations: 100 Convergence Criteria: Total Energy Change per Atom: 0.001 eV / atom Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 250 Bands to Converge: Occupied States Only Number of Valence Electrons: 428 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 04:39:34 -78.87448 3 5 iter: 2 04:39:54 -3.1 -78.87089 3 3 iter: 3 04:40:14 -3.4 -78.86946 3 2 iter: 4 04:40:33 -3.6 -78.86751 2 2 iter: 5 04:40:53 -3.8 -78.86595 2 2 iter: 6 04:41:12 -4.0 -78.86574 2 2 iter: 7 04:41:32 -4.2 -78.86596 2 2 ------------------------------------ Converged After 7 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -19633809.73171) ------------------------- Kinetic: -479.48731 Potential: +456.76452 External: +0.00000 XC: -57.43925 Entropy (-ST): -0.01320 Local: +1.30269 ------------------------- Free Energy: -78.87256 Zero Kelvin: -78.86596 Fermi Level: -4.36758613336 Band Eigenvalues Occupancy 0 -27.75860 2.00000 1 -14.67918 2.00000 2 -12.96252 2.00000 3 -11.97806 2.00000 4 -11.75539 2.00000 5 -11.74991 2.00000 6 -11.63122 2.00000 7 -11.40877 2.00000 8 -11.06299 2.00000 9 -10.97651 2.00000 10 -10.94603 2.00000 11 -10.90150 2.00000 12 -10.82350 2.00000 13 -10.75717 2.00000 14 -10.71751 2.00000 15 -10.71141 2.00000 16 -10.68544 2.00000 17 -10.65092 2.00000 18 -10.61175 2.00000 19 -10.48254 2.00000 20 -10.47934 2.00000 21 -10.44691 2.00000 22 -10.33094 2.00000 23 -10.29106 2.00000 24 -10.25601 2.00000 25 -10.16157 2.00000 26 -10.13966 2.00000 27 -10.13388 2.00000 28 -10.05142 2.00000 29 -10.03024 2.00000 30 -10.00496 2.00000 31 -9.98886 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2.00000 82 -8.76375 2.00000 83 -8.72344 2.00000 84 -8.72252 2.00000 85 -8.69796 2.00000 86 -8.68162 2.00000 87 -8.67254 2.00000 88 -8.65529 2.00000 89 -8.55927 2.00000 90 -8.55113 2.00000 91 -8.53257 2.00000 92 -8.52787 2.00000 93 -8.45120 2.00000 94 -8.42651 2.00000 95 -8.41368 2.00000 96 -8.40609 2.00000 97 -8.36160 2.00000 98 -8.35307 2.00000 99 -8.32563 2.00000 100 -8.32308 2.00000 101 -8.29126 2.00000 102 -8.27443 2.00000 103 -8.26001 2.00000 104 -8.23617 2.00000 105 -8.22597 2.00000 106 -8.22392 2.00000 107 -8.20301 2.00000 108 -8.20207 2.00000 109 -8.16066 2.00000 110 -8.12644 2.00000 111 -8.11128 2.00000 112 -8.10397 2.00000 113 -8.08856 2.00000 114 -8.08645 2.00000 115 -8.07990 2.00000 116 -8.04868 2.00000 117 -8.03515 2.00000 118 -8.02030 2.00000 119 -8.01554 2.00000 120 -7.98550 2.00000 121 -7.95581 2.00000 122 -7.94843 2.00000 123 -7.90812 2.00000 124 -7.88650 2.00000 125 -7.70354 2.00000 126 -7.67927 2.00000 127 -7.61146 2.00000 128 -7.58677 2.00000 129 -7.57886 2.00000 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2.00000 178 -6.87202 2.00000 179 -6.86686 2.00000 180 -6.86548 2.00000 181 -6.86199 2.00000 182 -6.85567 2.00000 183 -6.85500 2.00000 184 -6.84643 2.00000 185 -6.84403 2.00000 186 -6.81372 2.00000 187 -6.79702 2.00000 188 -6.75822 2.00000 189 -6.73595 2.00000 190 -6.65964 2.00000 191 -6.63748 2.00000 192 -6.62215 2.00000 193 -6.61179 2.00000 194 -6.57743 2.00000 195 -6.57542 2.00000 196 -6.54994 2.00000 197 -6.53643 2.00000 198 -6.50875 2.00000 199 -6.46103 2.00000 200 -6.43075 2.00000 201 -6.36178 2.00000 202 -6.35048 2.00000 203 -6.34708 2.00000 204 -6.29892 2.00000 205 -5.92849 2.00000 206 -5.88754 2.00000 207 -5.74541 2.00000 208 -5.74537 2.00000 209 -5.69161 2.00000 210 -5.55246 2.00000 211 -5.13458 2.00000 212 -4.52944 2.00000 213 -4.38931 1.79544 214 -4.34586 0.20456 215 -4.23487 0.00000 216 -4.09420 0.00000 217 -4.06204 0.00000 218 -3.95478 0.00000 219 -3.77459 0.00000 220 -3.62282 0.00000 221 -3.61079 0.00000 222 -3.47949 0.00000 223 -3.02253 0.00000 224 -2.84616 0.00000 225 -2.36257 0.00000 226 -2.31057 0.00000 227 -2.13961 0.00000 228 -2.12373 0.00000 229 -1.89649 0.00000 230 -1.80661 0.00000 231 -1.53565 0.00000 232 -1.38966 0.00000 233 -1.12525 0.00000 234 -1.04965 0.00000 235 -0.51873 0.00000 236 -0.51834 0.00000 237 -0.30733 0.00000 238 -0.28087 0.00000 239 0.53860 0.00000 240 0.59418 0.00000 241 0.74289 0.00000 242 0.84685 0.00000 243 1.05347 0.00000 244 1.12848 0.00000 245 1.21287 0.00000 246 1.27399 0.00000 247 1.29334 0.00000 248 1.45329 0.00000 249 1.63988 0.00000 Total Charge: 0.000000 electrons Dipole Moment: [-0.19672014 -0.08081781 -0.08078047] Forces in eV/Ang: 0 Au -0.09193 0.03055 0.03056 1 Au -0.08303 -0.04104 -0.04110 2 Au -0.09437 0.06874 0.06074 3 Au 0.03990 0.03212 -0.03820 4 Au -0.09432 0.06078 0.06872 5 Au 0.03987 -0.03817 0.03208 6 Au 0.00054 0.07048 0.01423 7 Au 0.01935 -0.02634 0.03281 8 Au 0.02591 0.01674 0.04927 9 Au 0.04856 -0.00077 -0.01256 10 Au -0.10651 -0.18814 -0.03137 11 Au 0.05532 -0.03906 -0.03083 12 Au -0.03438 0.00623 -0.00910 13 Au 0.03971 0.03035 -0.04097 14 Au -0.05529 0.04257 0.02825 15 Au 0.04401 0.05717 -0.01950 16 Au -0.04036 0.02741 -0.02745 17 Au -0.00287 -0.01337 -0.03423 18 Au 0.00056 0.01425 0.07045 19 Au 0.02602 0.04926 0.01675 20 Au 0.01925 0.03283 -0.02633 21 Au 0.04853 -0.01252 -0.00079 22 Au -0.05527 0.02830 0.04262 23 Au 0.04400 -0.01946 0.05715 24 Au -0.04035 -0.02750 0.02738 25 Au -0.00288 -0.03428 -0.01342 26 Au -0.10652 -0.03136 -0.18821 27 Au 0.05535 -0.03080 -0.03913 28 Au -0.03437 -0.00908 0.00631 29 Au 0.03973 -0.04095 0.03040 30 Au 0.00099 0.03108 0.03104 31 Au 0.02245 0.08640 -0.07397 32 Au 0.02243 -0.07397 0.08641 33 Au 0.03680 0.05757 0.05751 34 Au -0.05796 0.02596 0.02600 35 Au 0.01269 0.07645 -0.05426 36 Au 0.01264 -0.05424 0.07644 37 Au -0.00130 0.00250 0.00252 38 C 0.50154 0.38097 0.38094 39 O -0.22420 -0.52587 -0.52611 Forces in eV/Ang: 0 Au -0.09193 0.03055 0.03056 1 Au -0.08303 -0.04104 -0.04110 2 Au -0.09437 0.06874 0.06074 3 Au 0.03990 0.03212 -0.03820 4 Au -0.09432 0.06078 0.06872 5 Au 0.03987 -0.03817 0.03208 6 Au 0.00054 0.07048 0.01423 7 Au 0.01935 -0.02634 0.03281 8 Au 0.02591 0.01674 0.04927 9 Au 0.04856 -0.00077 -0.01256 10 Au -0.10651 -0.18814 -0.03137 11 Au 0.05532 -0.03906 -0.03083 12 Au -0.03438 0.00623 -0.00910 13 Au 0.03971 0.03035 -0.04097 14 Au -0.05529 0.04257 0.02825 15 Au 0.04401 0.05717 -0.01950 16 Au -0.04036 0.02741 -0.02745 17 Au -0.00287 -0.01337 -0.03423 18 Au 0.00056 0.01425 0.07045 19 Au 0.02602 0.04926 0.01675 20 Au 0.01925 0.03283 -0.02633 21 Au 0.04853 -0.01252 -0.00079 22 Au -0.05527 0.02830 0.04262 23 Au 0.04400 -0.01946 0.05715 24 Au -0.04035 -0.02750 0.02738 25 Au -0.00288 -0.03428 -0.01342 26 Au -0.10652 -0.03136 -0.18821 27 Au 0.05535 -0.03080 -0.03913 28 Au -0.03437 -0.00908 0.00631 29 Au 0.03973 -0.04095 0.03040 30 Au 0.00099 0.03108 0.03104 31 Au 0.02245 0.08640 -0.07397 32 Au 0.02243 -0.07397 0.08641 33 Au 0.03680 0.05757 0.05751 34 Au -0.05796 0.02596 0.02600 35 Au 0.01269 0.07645 -0.05426 36 Au 0.01264 -0.05424 0.07644 37 Au -0.00130 0.00250 0.00252 38 C 0.50154 0.38097 0.38094 39 O -0.22420 -0.52587 -0.52611 Positions: 0 Au 11.1064 10.0194 10.0194 1 Au 7.1153 10.0278 10.0278 2 Au 9.0669 11.9994 10.0070 3 Au 9.1096 8.0116 10.0001 4 Au 9.0669 10.0070 11.9994 5 Au 9.1096 10.0001 8.0116 6 Au 9.0166 12.0106 14.0534 7 Au 9.0951 12.0458 5.9502 8 Au 9.0689 7.9769 13.9837 9 Au 9.0888 7.9760 5.9717 10 Au 13.2007 10.0551 12.1311 11 Au 13.1104 10.0215 8.0150 12 Au 5.0767 10.0088 12.0414 13 Au 5.1239 9.9930 8.0243 14 Au 11.0673 13.9926 10.0174 15 Au 11.0811 5.9699 10.0121 16 Au 7.0443 14.0442 9.9789 17 Au 7.1259 5.9724 10.0327 18 Au 9.0166 14.0534 12.0106 19 Au 9.0688 13.9837 7.9769 20 Au 9.0951 5.9502 12.0458 21 Au 9.0889 5.9717 7.9760 22 Au 11.0673 10.0174 13.9926 23 Au 11.0811 10.0121 5.9699 24 Au 7.0443 9.9789 14.0442 25 Au 7.1259 10.0327 5.9725 26 Au 13.2006 12.1311 10.0551 27 Au 13.1104 8.0150 10.0216 28 Au 5.0767 12.0414 10.0088 29 Au 5.1239 8.0243 9.9930 30 Au 11.1284 12.1637 12.1637 31 Au 11.2303 12.0985 7.9349 32 Au 11.2304 7.9349 12.0985 33 Au 11.2315 7.8662 7.8663 34 Au 6.9379 12.1474 12.1474 35 Au 6.8883 12.1932 7.7969 36 Au 6.8883 7.7968 12.1932 37 Au 6.9603 7.8496 7.8496 38 C 14.2515 11.9633 11.9633 39 O 14.7755 12.7209 12.7209 .------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | Au | | | Au Au O | | | Au Au | | | Au Au C | | | Au AuAu AuAu | | | AuAu Au Au Au | | | Au Au Au | | | Au | | | Au Au Au AuAu | | | AuAu Au Au Au | | | Au AuAu | | | Au | | | Au Au | | .--------------Au--------------------------------. | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / |/ / *------------------------------------------------* Unit Cell: Periodic Length Points Spacing ----------------------------------------- x-axis no 20.0000 112 0.1786 y-axis no 20.0000 112 0.1786 z-axis no 20.0000 112 0.1786 Using the PBE Exchange-Correlation Functional. Spin-Paired Calculation Au-setup: name : Gold id : b12133f335f6ca0d89c4b1ccaa844e9a Z : 79 valence: 11 core : 68 charge : 0.0 file : /home/camp/askhl/setups/Au.PBE.gz cutoffs: 1.32(comp), 2.33(filt), 2.81(core), lmax=2 valence states: energy radius 6s(1) -5.728 1.323 6p(0) -0.775 1.323 5d(10) -6.891 1.323 *s 21.484 1.323 *p 26.436 1.323 *d 20.321 1.323 C-setup: name : Carbon id : 4aa54d4b901d75f77cc0ea3eec22967b Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/camp/askhl/setups/C.PBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2) -13.751 0.635 2p(2) -5.284 0.635 *s 13.461 0.635 *p 21.927 0.635 *d 0.000 0.635 O-setup: name : Oxygen id : c7d727ddbf81696289a2bba6bb064aec Z : 8 valence: 6 core : 2 charge : 0.0 file : /home/camp/askhl/setups/O.PBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -23.961 0.741 2p(4) -9.029 0.741 *s 3.251 0.741 *p 18.182 0.741 *d 0.000 0.741 Total Charge: 0.000000 Fermi Temperature: 0.010000 Mode: lcao Eigen Solver: lcao (direct) Diagonalizer: Lapack Inverse Cholesky: Lapack Poisson Solver: GaussSeidel (Mehrstellen finite-difference stencil) Interpolation: 6th Order Reference Energy: -19633809.731714 Gamma Point Calculation Using Domain Decomposition: 2 x 2 x 1 1 k-point in the Irreducible Part of the Brillouin Zone (total: 1) Linear Mixing Parameter: 0.1 Pulay Mixing with 5 Old Densities Damping of Long Wave Oscillations: 100 Convergence Criteria: Total Energy Change per Atom: 0.001 eV / atom Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 250 Bands to Converge: Occupied States Only Number of Valence Electrons: 428 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 04:42:26 -78.88138 3 4 iter: 2 04:42:46 -3.5 -78.87771 2 2 iter: 3 04:43:06 -3.7 -78.87760 2 2 iter: 4 04:43:26 -3.9 -78.87789 2 2 iter: 5 04:43:45 -4.1 -78.87794 2 2 ------------------------------------ Converged After 5 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -19633809.73171) ------------------------- Kinetic: -479.31745 Potential: +456.51621 External: +0.00000 XC: -57.36635 Entropy (-ST): -0.01267 Local: +1.29598 ------------------------- Free Energy: -78.88428 Zero Kelvin: -78.87794 Fermi Level: -4.36880535243 Band Eigenvalues Occupancy 0 -27.81646 2.00000 1 -14.64142 2.00000 2 -12.96208 2.00000 3 -11.97722 2.00000 4 -11.74960 2.00000 5 -11.74632 2.00000 6 -11.62518 2.00000 7 -11.41149 2.00000 8 -11.06911 2.00000 9 -10.98068 2.00000 10 -10.94031 2.00000 11 -10.89662 2.00000 12 -10.82005 2.00000 13 -10.75486 2.00000 14 -10.71517 2.00000 15 -10.70660 2.00000 16 -10.68582 2.00000 17 -10.64950 2.00000 18 -10.61385 2.00000 19 -10.47678 2.00000 20 -10.47536 2.00000 21 -10.44734 2.00000 22 -10.32491 2.00000 23 -10.28857 2.00000 24 -10.25276 2.00000 25 -10.15390 2.00000 26 -10.13792 2.00000 27 -10.12722 2.00000 28 -10.04913 2.00000 29 -10.02887 2.00000 30 -9.99738 2.00000 31 -9.98530 2.00000 32 -9.94400 2.00000 33 -9.94090 2.00000 34 -9.93195 2.00000 35 -9.90671 2.00000 36 -9.90205 2.00000 37 -9.88363 2.00000 38 -9.88163 2.00000 39 -9.86462 2.00000 40 -9.85644 2.00000 41 -9.84772 2.00000 42 -9.83784 2.00000 43 -9.77143 2.00000 44 -9.75549 2.00000 45 -9.73332 2.00000 46 -9.64233 2.00000 47 -9.63731 2.00000 48 -9.49930 2.00000 49 -9.49187 2.00000 50 -9.48837 2.00000 51 -9.47582 2.00000 52 -9.44639 2.00000 53 -9.42823 2.00000 54 -9.37702 2.00000 55 -9.24454 2.00000 56 -9.24266 2.00000 57 -9.20743 2.00000 58 -9.20383 2.00000 59 -9.20037 2.00000 60 -9.15592 2.00000 61 -9.14756 2.00000 62 -9.14668 2.00000 63 -9.13706 2.00000 64 -9.12534 2.00000 65 -9.12071 2.00000 66 -9.09048 2.00000 67 -9.07778 2.00000 68 -9.05877 2.00000 69 -9.05801 2.00000 70 -9.04669 2.00000 71 -9.03116 2.00000 72 -9.01068 2.00000 73 -8.99822 2.00000 74 -8.98071 2.00000 75 -8.96660 2.00000 76 -8.93388 2.00000 77 -8.93287 2.00000 78 -8.87564 2.00000 79 -8.86842 2.00000 80 -8.84699 2.00000 81 -8.80610 2.00000 82 -8.75565 2.00000 83 -8.72027 2.00000 84 -8.71754 2.00000 85 -8.69551 2.00000 86 -8.68034 2.00000 87 -8.66727 2.00000 88 -8.65026 2.00000 89 -8.55778 2.00000 90 -8.54813 2.00000 91 -8.52784 2.00000 92 -8.52497 2.00000 93 -8.44742 2.00000 94 -8.41998 2.00000 95 -8.40723 2.00000 96 -8.39886 2.00000 97 -8.35701 2.00000 98 -8.35043 2.00000 99 -8.32066 2.00000 100 -8.32051 2.00000 101 -8.28886 2.00000 102 -8.27153 2.00000 103 -8.25589 2.00000 104 -8.23362 2.00000 105 -8.22345 2.00000 106 -8.21966 2.00000 107 -8.20044 2.00000 108 -8.20019 2.00000 109 -8.15975 2.00000 110 -8.12142 2.00000 111 -8.10370 2.00000 112 -8.10112 2.00000 113 -8.08581 2.00000 114 -8.08497 2.00000 115 -8.07954 2.00000 116 -8.04497 2.00000 117 -8.03331 2.00000 118 -8.01961 2.00000 119 -8.01655 2.00000 120 -7.98319 2.00000 121 -7.95382 2.00000 122 -7.94069 2.00000 123 -7.90436 2.00000 124 -7.88757 2.00000 125 -7.69852 2.00000 126 -7.67271 2.00000 127 -7.60814 2.00000 128 -7.58173 2.00000 129 -7.57508 2.00000 130 -7.56849 2.00000 131 -7.55918 2.00000 132 -7.53044 2.00000 133 -7.51834 2.00000 134 -7.47336 2.00000 135 -7.47109 2.00000 136 -7.46049 2.00000 137 -7.44420 2.00000 138 -7.42768 2.00000 139 -7.40351 2.00000 140 -7.40130 2.00000 141 -7.36405 2.00000 142 -7.33172 2.00000 143 -7.32203 2.00000 144 -7.28531 2.00000 145 -7.27692 2.00000 146 -7.26682 2.00000 147 -7.26314 2.00000 148 -7.23573 2.00000 149 -7.21817 2.00000 150 -7.19548 2.00000 151 -7.17377 2.00000 152 -7.16841 2.00000 153 -7.15538 2.00000 154 -7.14383 2.00000 155 -7.13518 2.00000 156 -7.11492 2.00000 157 -7.10969 2.00000 158 -7.07448 2.00000 159 -7.04337 2.00000 160 -7.00974 2.00000 161 -7.00568 2.00000 162 -6.99319 2.00000 163 -6.99081 2.00000 164 -6.98838 2.00000 165 -6.96789 2.00000 166 -6.95213 2.00000 167 -6.93893 2.00000 168 -6.93584 2.00000 169 -6.93130 2.00000 170 -6.92047 2.00000 171 -6.91837 2.00000 172 -6.90760 2.00000 173 -6.90738 2.00000 174 -6.90595 2.00000 175 -6.89755 2.00000 176 -6.88309 2.00000 177 -6.88145 2.00000 178 -6.87128 2.00000 179 -6.86586 2.00000 180 -6.86559 2.00000 181 -6.86098 2.00000 182 -6.85510 2.00000 183 -6.85344 2.00000 184 -6.84688 2.00000 185 -6.84533 2.00000 186 -6.81310 2.00000 187 -6.79929 2.00000 188 -6.75712 2.00000 189 -6.73562 2.00000 190 -6.65788 2.00000 191 -6.63648 2.00000 192 -6.62074 2.00000 193 -6.61045 2.00000 194 -6.57601 2.00000 195 -6.57448 2.00000 196 -6.54916 2.00000 197 -6.53876 2.00000 198 -6.50831 2.00000 199 -6.46023 2.00000 200 -6.43078 2.00000 201 -6.36052 2.00000 202 -6.34959 2.00000 203 -6.34620 2.00000 204 -6.30300 2.00000 205 -5.92735 2.00000 206 -5.88767 2.00000 207 -5.74489 2.00000 208 -5.74383 2.00000 209 -5.69035 2.00000 210 -5.55446 2.00000 211 -5.13783 2.00000 212 -4.52569 2.00000 213 -4.39120 1.80747 214 -4.34641 0.19253 215 -4.23327 0.00000 216 -4.09416 0.00000 217 -4.06051 0.00000 218 -3.95459 0.00000 219 -3.77784 0.00000 220 -3.62501 0.00000 221 -3.61097 0.00000 222 -3.47906 0.00000 223 -3.02429 0.00000 224 -2.84357 0.00000 225 -2.36080 0.00000 226 -2.30738 0.00000 227 -2.13417 0.00000 228 -2.12292 0.00000 229 -1.89680 0.00000 230 -1.81002 0.00000 231 -1.53717 0.00000 232 -1.39199 0.00000 233 -1.12495 0.00000 234 -1.05235 0.00000 235 -0.51597 0.00000 236 -0.51561 0.00000 237 -0.30523 0.00000 238 -0.27934 0.00000 239 0.54037 0.00000 240 0.59692 0.00000 241 0.74337 0.00000 242 0.84570 0.00000 243 1.05188 0.00000 244 1.13179 0.00000 245 1.21743 0.00000 246 1.27516 0.00000 247 1.29811 0.00000 248 1.45903 0.00000 249 1.64086 0.00000 Total Charge: 0.000000 electrons Dipole Moment: [-0.19420357 -0.07847421 -0.07853981] Forces in eV/Ang: 0 Au 0.03820 0.04385 0.04398 1 Au -0.05344 -0.00414 -0.00421 2 Au -0.11414 0.07829 0.02923 3 Au 0.00438 -0.05241 0.00542 4 Au -0.11402 0.02921 0.07836 5 Au 0.00429 0.00539 -0.05235 6 Au -0.02661 0.06100 0.03225 7 Au 0.01380 -0.03511 0.04339 8 Au 0.01798 0.01393 0.03745 9 Au 0.03647 -0.00448 0.00453 10 Au -0.09960 -0.13140 -0.08288 11 Au 0.03422 -0.02000 0.00366 12 Au -0.01894 -0.00050 -0.00028 13 Au 0.02813 0.05580 -0.05297 14 Au -0.04777 0.03265 0.02586 15 Au 0.03308 0.05049 -0.01029 16 Au -0.03895 0.02251 -0.01808 17 Au 0.02139 0.00534 -0.02159 18 Au -0.02659 0.03225 0.06100 19 Au 0.01804 0.03744 0.01396 20 Au 0.01375 0.04338 -0.03509 21 Au 0.03647 0.00451 -0.00445 22 Au -0.04778 0.02586 0.03266 23 Au 0.03306 -0.01029 0.05052 24 Au -0.03894 -0.01813 0.02251 25 Au 0.02134 -0.02165 0.00532 26 Au -0.09959 -0.08287 -0.13138 27 Au 0.03424 0.00363 -0.02001 28 Au -0.01896 -0.00028 -0.00046 29 Au 0.02814 -0.05298 0.05584 30 Au 0.04199 0.00095 0.00097 31 Au 0.02317 0.06838 -0.05752 32 Au 0.02314 -0.05754 0.06838 33 Au 0.02614 0.04096 0.04098 34 Au -0.05663 0.01933 0.01937 35 Au 0.00569 0.05651 -0.04760 36 Au 0.00571 -0.04760 0.05651 37 Au 0.04125 -0.01911 -0.01907 38 C 0.39922 0.25451 0.25444 39 O -0.14446 -0.36177 -0.36205 Forces in eV/Ang: 0 Au 0.03820 0.04385 0.04398 1 Au -0.05344 -0.00414 -0.00421 2 Au -0.11414 0.07829 0.02923 3 Au 0.00438 -0.05241 0.00542 4 Au -0.11402 0.02921 0.07836 5 Au 0.00429 0.00539 -0.05235 6 Au -0.02661 0.06100 0.03225 7 Au 0.01380 -0.03511 0.04339 8 Au 0.01798 0.01393 0.03745 9 Au 0.03647 -0.00448 0.00453 10 Au -0.09960 -0.13140 -0.08288 11 Au 0.03422 -0.02000 0.00366 12 Au -0.01894 -0.00050 -0.00028 13 Au 0.02813 0.05580 -0.05297 14 Au -0.04777 0.03265 0.02586 15 Au 0.03308 0.05049 -0.01029 16 Au -0.03895 0.02251 -0.01808 17 Au 0.02139 0.00534 -0.02159 18 Au -0.02659 0.03225 0.06100 19 Au 0.01804 0.03744 0.01396 20 Au 0.01375 0.04338 -0.03509 21 Au 0.03647 0.00451 -0.00445 22 Au -0.04778 0.02586 0.03266 23 Au 0.03306 -0.01029 0.05052 24 Au -0.03894 -0.01813 0.02251 25 Au 0.02134 -0.02165 0.00532 26 Au -0.09959 -0.08287 -0.13138 27 Au 0.03424 0.00363 -0.02001 28 Au -0.01896 -0.00028 -0.00046 29 Au 0.02814 -0.05298 0.05584 30 Au 0.04199 0.00095 0.00097 31 Au 0.02317 0.06838 -0.05752 32 Au 0.02314 -0.05754 0.06838 33 Au 0.02614 0.04096 0.04098 34 Au -0.05663 0.01933 0.01937 35 Au 0.00569 0.05651 -0.04760 36 Au 0.00571 -0.04760 0.05651 37 Au 0.04125 -0.01911 -0.01907 38 C 0.39922 0.25451 0.25444 39 O -0.14446 -0.36177 -0.36205 Positions: 0 Au 11.0979 10.0231 10.0231 1 Au 7.1088 10.0238 10.0238 2 Au 9.0613 12.0034 10.0113 3 Au 9.1130 8.0165 9.9971 4 Au 9.0613 10.0113 12.0034 5 Au 9.1130 9.9971 8.0166 6 Au 9.0182 12.0164 14.0528 7 Au 9.0967 12.0447 5.9529 8 Au 9.0711 7.9777 13.9880 9 Au 9.0926 7.9753 5.9704 10 Au 13.1917 10.0410 12.1264 11 Au 13.1150 10.0189 8.0111 12 Au 5.0742 10.0093 12.0408 13 Au 5.1265 9.9951 8.0203 14 Au 11.0646 13.9961 10.0192 15 Au 11.0857 5.9745 10.0103 16 Au 7.0413 14.0455 9.9771 17 Au 7.1232 5.9711 10.0295 18 Au 9.0182 14.0528 12.0164 19 Au 9.0711 13.9880 7.9777 20 Au 9.0967 5.9529 12.0447 21 Au 9.0926 5.9704 7.9753 22 Au 11.0646 10.0191 13.9961 23 Au 11.0857 10.0103 5.9745 24 Au 7.0413 9.9771 14.0455 25 Au 7.1232 10.0295 5.9711 26 Au 13.1917 12.1264 10.0410 27 Au 13.1150 8.0111 10.0189 28 Au 5.0742 12.0408 10.0093 29 Au 5.1265 8.0203 9.9951 30 Au 11.1294 12.1657 12.1657 31 Au 11.2329 12.1064 7.9276 32 Au 11.2329 7.9276 12.1064 33 Au 11.2348 7.8697 7.8697 34 Au 6.9330 12.1501 12.1501 35 Au 6.8896 12.1993 7.7934 36 Au 6.8896 7.7934 12.1993 37 Au 6.9584 7.8496 7.8496 38 C 14.2666 11.9563 11.9563 39 O 14.7797 12.7127 12.7127 .------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | Au | | | Au Au O | | | Au Au | | | Au Au C | | | Au AuAu AuAu | | | AuAu Au Au Au | | | Au Au Au | | | Au | | | Au Au Au AuAu | | | AuAu Au Au Au | | | Au AuAu | | | Au | | | Au Au | | .--------------Au--------------------------------. | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / |/ / *------------------------------------------------* Unit Cell: Periodic Length Points Spacing ----------------------------------------- x-axis no 20.0000 112 0.1786 y-axis no 20.0000 112 0.1786 z-axis no 20.0000 112 0.1786 Using the PBE Exchange-Correlation Functional. Spin-Paired Calculation Au-setup: name : Gold id : b12133f335f6ca0d89c4b1ccaa844e9a Z : 79 valence: 11 core : 68 charge : 0.0 file : /home/camp/askhl/setups/Au.PBE.gz cutoffs: 1.32(comp), 2.33(filt), 2.81(core), lmax=2 valence states: energy radius 6s(1) -5.728 1.323 6p(0) -0.775 1.323 5d(10) -6.891 1.323 *s 21.484 1.323 *p 26.436 1.323 *d 20.321 1.323 C-setup: name : Carbon id : 4aa54d4b901d75f77cc0ea3eec22967b Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/camp/askhl/setups/C.PBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2) -13.751 0.635 2p(2) -5.284 0.635 *s 13.461 0.635 *p 21.927 0.635 *d 0.000 0.635 O-setup: name : Oxygen id : c7d727ddbf81696289a2bba6bb064aec Z : 8 valence: 6 core : 2 charge : 0.0 file : /home/camp/askhl/setups/O.PBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -23.961 0.741 2p(4) -9.029 0.741 *s 3.251 0.741 *p 18.182 0.741 *d 0.000 0.741 Total Charge: 0.000000 Fermi Temperature: 0.010000 Mode: lcao Eigen Solver: lcao (direct) Diagonalizer: Lapack Inverse Cholesky: Lapack Poisson Solver: GaussSeidel (Mehrstellen finite-difference stencil) Interpolation: 6th Order Reference Energy: -19633809.731714 Gamma Point Calculation Using Domain Decomposition: 2 x 2 x 1 1 k-point in the Irreducible Part of the Brillouin Zone (total: 1) Linear Mixing Parameter: 0.1 Pulay Mixing with 5 Old Densities Damping of Long Wave Oscillations: 100 Convergence Criteria: Total Energy Change per Atom: 0.001 eV / atom Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 250 Bands to Converge: Occupied States Only Number of Valence Electrons: 428 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 04:44:38 -78.90139 3 5 iter: 2 04:44:58 -3.2 -78.89576 3 3 iter: 3 04:45:18 -3.5 -78.89469 2 2 iter: 4 04:45:37 -3.7 -78.89462 2 2 iter: 5 04:45:56 -3.8 -78.89467 2 2 iter: 6 04:46:15 -4.1 -78.89539 2 2 ------------------------------------ Converged After 6 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -19633809.73171) ------------------------- Kinetic: -480.73738 Potential: +457.73590 External: +0.00000 XC: -57.16123 Entropy (-ST): -0.01173 Local: +1.27318 ------------------------- Free Energy: -78.90125 Zero Kelvin: -78.89539 Fermi Level: -4.36702527043 Band Eigenvalues Occupancy 0 -27.94603 2.00000 1 -14.57115 2.00000 2 -12.94821 2.00000 3 -11.98276 2.00000 4 -11.74076 2.00000 5 -11.72646 2.00000 6 -11.61025 2.00000 7 -11.42624 2.00000 8 -11.09327 2.00000 9 -10.97116 2.00000 10 -10.92481 2.00000 11 -10.88501 2.00000 12 -10.80560 2.00000 13 -10.74347 2.00000 14 -10.70348 2.00000 15 -10.69355 2.00000 16 -10.67954 2.00000 17 -10.63952 2.00000 18 -10.60992 2.00000 19 -10.46325 2.00000 20 -10.46066 2.00000 21 -10.44137 2.00000 22 -10.31114 2.00000 23 -10.27902 2.00000 24 -10.24312 2.00000 25 -10.14048 2.00000 26 -10.13196 2.00000 27 -10.11434 2.00000 28 -10.04119 2.00000 29 -10.02035 2.00000 30 -9.98689 2.00000 31 -9.97931 2.00000 32 -9.93443 2.00000 33 -9.93370 2.00000 34 -9.91989 2.00000 35 -9.89675 2.00000 36 -9.88941 2.00000 37 -9.87601 2.00000 38 -9.87037 2.00000 39 -9.85315 2.00000 40 -9.84359 2.00000 41 -9.84035 2.00000 42 -9.82790 2.00000 43 -9.76638 2.00000 44 -9.74799 2.00000 45 -9.72769 2.00000 46 -9.63206 2.00000 47 -9.62647 2.00000 48 -9.49122 2.00000 49 -9.48350 2.00000 50 -9.47828 2.00000 51 -9.46685 2.00000 52 -9.44111 2.00000 53 -9.42288 2.00000 54 -9.36713 2.00000 55 -9.23268 2.00000 56 -9.22917 2.00000 57 -9.19914 2.00000 58 -9.19435 2.00000 59 -9.19167 2.00000 60 -9.14663 2.00000 61 -9.14321 2.00000 62 -9.13734 2.00000 63 -9.13108 2.00000 64 -9.12332 2.00000 65 -9.11187 2.00000 66 -9.08555 2.00000 67 -9.07197 2.00000 68 -9.05645 2.00000 69 -9.05495 2.00000 70 -9.03875 2.00000 71 -9.02263 2.00000 72 -9.00361 2.00000 73 -8.98801 2.00000 74 -8.97538 2.00000 75 -8.96341 2.00000 76 -8.92831 2.00000 77 -8.92475 2.00000 78 -8.86522 2.00000 79 -8.86179 2.00000 80 -8.84112 2.00000 81 -8.80037 2.00000 82 -8.73925 2.00000 83 -8.71344 2.00000 84 -8.69899 2.00000 85 -8.68563 2.00000 86 -8.67627 2.00000 87 -8.65717 2.00000 88 -8.64144 2.00000 89 -8.55175 2.00000 90 -8.54226 2.00000 91 -8.51766 2.00000 92 -8.51555 2.00000 93 -8.44086 2.00000 94 -8.40664 2.00000 95 -8.39476 2.00000 96 -8.38441 2.00000 97 -8.34594 2.00000 98 -8.34234 2.00000 99 -8.31407 2.00000 100 -8.30990 2.00000 101 -8.28014 2.00000 102 -8.26212 2.00000 103 -8.24712 2.00000 104 -8.23054 2.00000 105 -8.21745 2.00000 106 -8.21046 2.00000 107 -8.19642 2.00000 108 -8.19517 2.00000 109 -8.15535 2.00000 110 -8.11149 2.00000 111 -8.09311 2.00000 112 -8.09295 2.00000 113 -8.07921 2.00000 114 -8.07815 2.00000 115 -8.07556 2.00000 116 -8.03743 2.00000 117 -8.02791 2.00000 118 -8.01574 2.00000 119 -8.01332 2.00000 120 -7.97402 2.00000 121 -7.94717 2.00000 122 -7.92922 2.00000 123 -7.89832 2.00000 124 -7.89046 2.00000 125 -7.68692 2.00000 126 -7.65422 2.00000 127 -7.59983 2.00000 128 -7.57207 2.00000 129 -7.56525 2.00000 130 -7.56023 2.00000 131 -7.55143 2.00000 132 -7.52352 2.00000 133 -7.51408 2.00000 134 -7.46794 2.00000 135 -7.46744 2.00000 136 -7.45564 2.00000 137 -7.44277 2.00000 138 -7.42237 2.00000 139 -7.39630 2.00000 140 -7.39591 2.00000 141 -7.35885 2.00000 142 -7.32594 2.00000 143 -7.31404 2.00000 144 -7.27665 2.00000 145 -7.27140 2.00000 146 -7.26127 2.00000 147 -7.25814 2.00000 148 -7.23300 2.00000 149 -7.20853 2.00000 150 -7.19251 2.00000 151 -7.16947 2.00000 152 -7.16061 2.00000 153 -7.15061 2.00000 154 -7.13920 2.00000 155 -7.13460 2.00000 156 -7.10770 2.00000 157 -7.10524 2.00000 158 -7.06441 2.00000 159 -7.03945 2.00000 160 -7.00373 2.00000 161 -6.99983 2.00000 162 -6.98872 2.00000 163 -6.98504 2.00000 164 -6.98227 2.00000 165 -6.96353 2.00000 166 -6.94645 2.00000 167 -6.93695 2.00000 168 -6.93142 2.00000 169 -6.92881 2.00000 170 -6.91662 2.00000 171 -6.91498 2.00000 172 -6.90582 2.00000 173 -6.90527 2.00000 174 -6.90303 2.00000 175 -6.89556 2.00000 176 -6.87990 2.00000 177 -6.87837 2.00000 178 -6.86917 2.00000 179 -6.86315 2.00000 180 -6.86310 2.00000 181 -6.85772 2.00000 182 -6.85409 2.00000 183 -6.84788 2.00000 184 -6.84543 2.00000 185 -6.84458 2.00000 186 -6.81135 2.00000 187 -6.79897 2.00000 188 -6.75476 2.00000 189 -6.73374 2.00000 190 -6.65137 2.00000 191 -6.63145 2.00000 192 -6.61606 2.00000 193 -6.60446 2.00000 194 -6.57053 2.00000 195 -6.57052 2.00000 196 -6.54607 2.00000 197 -6.54035 2.00000 198 -6.50480 2.00000 199 -6.45813 2.00000 200 -6.43047 2.00000 201 -6.35597 2.00000 202 -6.34614 2.00000 203 -6.34289 2.00000 204 -6.30381 2.00000 205 -5.92305 2.00000 206 -5.88636 2.00000 207 -5.74200 2.00000 208 -5.74022 2.00000 209 -5.68774 2.00000 210 -5.55610 2.00000 211 -5.14412 2.00000 212 -4.51271 2.00000 213 -4.39066 1.82801 214 -4.34339 0.17199 215 -4.22951 0.00000 216 -4.09152 0.00000 217 -4.05678 0.00000 218 -3.95418 0.00000 219 -3.78287 0.00000 220 -3.62871 0.00000 221 -3.61062 0.00000 222 -3.47627 0.00000 223 -3.02915 0.00000 224 -2.83730 0.00000 225 -2.35619 0.00000 226 -2.29644 0.00000 227 -2.12200 0.00000 228 -2.11999 0.00000 229 -1.89484 0.00000 230 -1.81671 0.00000 231 -1.54025 0.00000 232 -1.39778 0.00000 233 -1.12421 0.00000 234 -1.04964 0.00000 235 -0.50985 0.00000 236 -0.50750 0.00000 237 -0.29523 0.00000 238 -0.27243 0.00000 239 0.54924 0.00000 240 0.60826 0.00000 241 0.74846 0.00000 242 0.84505 0.00000 243 1.04950 0.00000 244 1.13582 0.00000 245 1.22442 0.00000 246 1.27864 0.00000 247 1.30799 0.00000 248 1.46869 0.00000 249 1.64654 0.00000 Total Charge: 0.000000 electrons Dipole Moment: [-0.18494693 -0.06944992 -0.06941887] Forces in eV/Ang: 0 Au 0.13786 0.02509 0.02506 1 Au 0.01826 0.04037 0.04030 2 Au -0.11610 0.04635 -0.01179 3 Au -0.03202 -0.12403 0.06761 4 Au -0.11605 -0.01174 0.04640 5 Au -0.03205 0.06766 -0.12406 6 Au -0.05408 0.03948 0.05768 7 Au 0.00310 -0.06033 0.05462 8 Au 0.00882 0.01889 0.02765 9 Au 0.02368 0.00555 0.02439 10 Au -0.06214 -0.02929 -0.10476 11 Au -0.00902 -0.00180 0.04650 12 Au -0.00002 -0.01599 -0.00100 13 Au 0.00999 0.05787 -0.03747 14 Au -0.05111 0.01073 0.02414 15 Au 0.01160 0.03456 0.00203 16 Au -0.02524 0.02519 0.00079 17 Au 0.07088 0.02488 0.00044 18 Au -0.05409 0.05771 0.03948 19 Au 0.00886 0.02764 0.01888 20 Au 0.00309 0.05462 -0.06031 21 Au 0.02370 0.02442 0.00553 22 Au -0.05117 0.02415 0.01066 23 Au 0.01161 0.00205 0.03451 24 Au -0.02527 0.00077 0.02522 25 Au 0.07090 0.00044 0.02486 26 Au -0.06206 -0.10467 -0.02929 27 Au -0.00903 0.04652 -0.00182 28 Au 0.00005 -0.00104 -0.01598 29 Au 0.00997 -0.03746 0.05787 30 Au 0.07758 -0.02300 -0.02298 31 Au 0.01182 0.02650 -0.02866 32 Au 0.01184 -0.02862 0.02651 33 Au 0.01127 0.02281 0.02279 34 Au -0.04947 0.01335 0.01335 35 Au 0.00221 0.02177 -0.04109 36 Au 0.00218 -0.04109 0.02181 37 Au 0.08203 -0.03912 -0.03917 38 C 0.03771 -0.06970 -0.06978 39 O 0.05495 -0.05292 -0.05301 Forces in eV/Ang: 0 Au 0.13786 0.02509 0.02506 1 Au 0.01826 0.04037 0.04030 2 Au -0.11610 0.04635 -0.01179 3 Au -0.03202 -0.12403 0.06761 4 Au -0.11605 -0.01174 0.04640 5 Au -0.03205 0.06766 -0.12406 6 Au -0.05408 0.03948 0.05768 7 Au 0.00310 -0.06033 0.05462 8 Au 0.00882 0.01889 0.02765 9 Au 0.02368 0.00555 0.02439 10 Au -0.06214 -0.02929 -0.10476 11 Au -0.00902 -0.00180 0.04650 12 Au -0.00002 -0.01599 -0.00100 13 Au 0.00999 0.05787 -0.03747 14 Au -0.05111 0.01073 0.02414 15 Au 0.01160 0.03456 0.00203 16 Au -0.02524 0.02519 0.00079 17 Au 0.07088 0.02488 0.00044 18 Au -0.05409 0.05771 0.03948 19 Au 0.00886 0.02764 0.01888 20 Au 0.00309 0.05462 -0.06031 21 Au 0.02370 0.02442 0.00553 22 Au -0.05117 0.02415 0.01066 23 Au 0.01161 0.00205 0.03451 24 Au -0.02527 0.00077 0.02522 25 Au 0.07090 0.00044 0.02486 26 Au -0.06206 -0.10467 -0.02929 27 Au -0.00903 0.04652 -0.00182 28 Au 0.00005 -0.00104 -0.01598 29 Au 0.00997 -0.03746 0.05787 30 Au 0.07758 -0.02300 -0.02298 31 Au 0.01182 0.02650 -0.02866 32 Au 0.01184 -0.02862 0.02651 33 Au 0.01127 0.02281 0.02279 34 Au -0.04947 0.01335 0.01335 35 Au 0.00221 0.02177 -0.04109 36 Au 0.00218 -0.04109 0.02181 37 Au 0.08203 -0.03912 -0.03917 38 C 0.03771 -0.06970 -0.06978 39 O 0.05495 -0.05292 -0.05301 Positions: 0 Au 11.0982 10.0281 10.0281 1 Au 7.1052 10.0227 10.0227 2 Au 9.0551 12.0071 10.0135 3 Au 9.1142 8.0170 9.9970 4 Au 9.0551 10.0135 12.0071 5 Au 9.1142 9.9970 8.0170 6 Au 9.0162 12.0213 14.0546 7 Au 9.0985 12.0446 5.9556 8 Au 9.0724 7.9776 13.9903 9 Au 9.0952 7.9738 5.9701 10 Au 13.1853 10.0340 12.1231 11 Au 13.1180 10.0180 8.0095 12 Au 5.0728 10.0093 12.0409 13 Au 5.1295 9.9989 8.0163 14 Au 11.0624 13.9981 10.0209 15 Au 11.0892 5.9779 10.0097 16 Au 7.0380 14.0471 9.9755 17 Au 7.1225 5.9708 10.0278 18 Au 9.0162 14.0546 12.0213 19 Au 9.0724 13.9903 7.9776 20 Au 9.0985 5.9556 12.0446 21 Au 9.0952 5.9701 7.9738 22 Au 11.0624 10.0209 13.9981 23 Au 11.0892 10.0097 5.9779 24 Au 7.0380 9.9755 14.0471 25 Au 7.1225 10.0278 5.9708 26 Au 13.1852 12.1231 10.0340 27 Au 13.1180 8.0095 10.0180 28 Au 5.0728 12.0410 10.0093 29 Au 5.1295 8.0163 9.9989 30 Au 11.1308 12.1647 12.1647 31 Au 11.2333 12.1102 7.9245 32 Au 11.2333 7.9245 12.1102 33 Au 11.2365 7.8730 7.8730 34 Au 6.9298 12.1513 12.1513 35 Au 6.8899 12.2034 7.7905 36 Au 6.8899 7.7905 12.2034 37 Au 6.9605 7.8491 7.8491 38 C 14.2786 11.9454 11.9454 39 O 14.7793 12.7047 12.7047 .------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | Au | | | Au Au O | | | Au Au | | | Au Au C | | | Au AuAu AuAu | | | AuAu Au Au Au | | | Au Au Au | | | Au | | | Au Au Au AuAu | | | AuAu Au Au Au | | | Au AuAu | | | Au | | | Au Au | | .--------------Au--------------------------------. | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / |/ / *------------------------------------------------* Unit Cell: Periodic Length Points Spacing ----------------------------------------- x-axis no 20.0000 112 0.1786 y-axis no 20.0000 112 0.1786 z-axis no 20.0000 112 0.1786 Using the PBE Exchange-Correlation Functional. Spin-Paired Calculation Au-setup: name : Gold id : b12133f335f6ca0d89c4b1ccaa844e9a Z : 79 valence: 11 core : 68 charge : 0.0 file : /home/camp/askhl/setups/Au.PBE.gz cutoffs: 1.32(comp), 2.33(filt), 2.81(core), lmax=2 valence states: energy radius 6s(1) -5.728 1.323 6p(0) -0.775 1.323 5d(10) -6.891 1.323 *s 21.484 1.323 *p 26.436 1.323 *d 20.321 1.323 C-setup: name : Carbon id : 4aa54d4b901d75f77cc0ea3eec22967b Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/camp/askhl/setups/C.PBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2) -13.751 0.635 2p(2) -5.284 0.635 *s 13.461 0.635 *p 21.927 0.635 *d 0.000 0.635 O-setup: name : Oxygen id : c7d727ddbf81696289a2bba6bb064aec Z : 8 valence: 6 core : 2 charge : 0.0 file : /home/camp/askhl/setups/O.PBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -23.961 0.741 2p(4) -9.029 0.741 *s 3.251 0.741 *p 18.182 0.741 *d 0.000 0.741 Total Charge: 0.000000 Fermi Temperature: 0.010000 Mode: lcao Eigen Solver: lcao (direct) Diagonalizer: Lapack Inverse Cholesky: Lapack Poisson Solver: GaussSeidel (Mehrstellen finite-difference stencil) Interpolation: 6th Order Reference Energy: -19633809.731714 Gamma Point Calculation Using Domain Decomposition: 2 x 2 x 1 1 k-point in the Irreducible Part of the Brillouin Zone (total: 1) Linear Mixing Parameter: 0.1 Pulay Mixing with 5 Old Densities Damping of Long Wave Oscillations: 100 Convergence Criteria: Total Energy Change per Atom: 0.001 eV / atom Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 250 Bands to Converge: Occupied States Only Number of Valence Electrons: 428 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 04:47:09 -78.90784 2 5 iter: 2 04:47:28 -3.5 -78.90612 2 2 iter: 3 04:47:47 -3.8 -78.90640 2 2 iter: 4 04:48:06 -3.9 -78.90611 2 2 iter: 5 04:48:25 -4.2 -78.90644 2 2 ------------------------------------ Converged After 5 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -19633809.73171) ------------------------- Kinetic: -482.10356 Potential: +458.97894 External: +0.00000 XC: -57.01425 Entropy (-ST): -0.01081 Local: +1.23783 ------------------------- Free Energy: -78.91185 Zero Kelvin: -78.90644 Fermi Level: -4.36585740293 Band Eigenvalues Occupancy 0 -27.97765 2.00000 1 -14.54336 2.00000 2 -12.93659 2.00000 3 -11.98197 2.00000 4 -11.73465 2.00000 5 -11.71820 2.00000 6 -11.60140 2.00000 7 -11.42809 2.00000 8 -11.09308 2.00000 9 -10.95843 2.00000 10 -10.91791 2.00000 11 -10.87881 2.00000 12 -10.79748 2.00000 13 -10.73503 2.00000 14 -10.69590 2.00000 15 -10.68667 2.00000 16 -10.67387 2.00000 17 -10.63125 2.00000 18 -10.60582 2.00000 19 -10.45711 2.00000 20 -10.45219 2.00000 21 -10.43665 2.00000 22 -10.30580 2.00000 23 -10.27310 2.00000 24 -10.23864 2.00000 25 -10.13742 2.00000 26 -10.12873 2.00000 27 -10.10981 2.00000 28 -10.03773 2.00000 29 -10.01559 2.00000 30 -9.98550 2.00000 31 -9.97843 2.00000 32 -9.93227 2.00000 33 -9.93163 2.00000 34 -9.91533 2.00000 35 -9.89339 2.00000 36 -9.88597 2.00000 37 -9.87075 2.00000 38 -9.86663 2.00000 39 -9.84979 2.00000 40 -9.83867 2.00000 41 -9.83652 2.00000 42 -9.82382 2.00000 43 -9.76572 2.00000 44 -9.74324 2.00000 45 -9.72463 2.00000 46 -9.62855 2.00000 47 -9.62455 2.00000 48 -9.48858 2.00000 49 -9.47978 2.00000 50 -9.47715 2.00000 51 -9.46416 2.00000 52 -9.44094 2.00000 53 -9.41980 2.00000 54 -9.36185 2.00000 55 -9.23075 2.00000 56 -9.22227 2.00000 57 -9.19823 2.00000 58 -9.18898 2.00000 59 -9.18811 2.00000 60 -9.14371 2.00000 61 -9.14279 2.00000 62 -9.13312 2.00000 63 -9.12932 2.00000 64 -9.12475 2.00000 65 -9.10740 2.00000 66 -9.08424 2.00000 67 -9.07032 2.00000 68 -9.05792 2.00000 69 -9.05243 2.00000 70 -9.03441 2.00000 71 -9.01764 2.00000 72 -8.99919 2.00000 73 -8.98310 2.00000 74 -8.97157 2.00000 75 -8.96072 2.00000 76 -8.92517 2.00000 77 -8.92045 2.00000 78 -8.86021 2.00000 79 -8.85807 2.00000 80 -8.83774 2.00000 81 -8.79969 2.00000 82 -8.73111 2.00000 83 -8.71055 2.00000 84 -8.68885 2.00000 85 -8.67999 2.00000 86 -8.67426 2.00000 87 -8.65482 2.00000 88 -8.63973 2.00000 89 -8.54861 2.00000 90 -8.54025 2.00000 91 -8.51335 2.00000 92 -8.51065 2.00000 93 -8.43962 2.00000 94 -8.40332 2.00000 95 -8.39139 2.00000 96 -8.38035 2.00000 97 -8.34194 2.00000 98 -8.33955 2.00000 99 -8.31071 2.00000 100 -8.30579 2.00000 101 -8.27607 2.00000 102 -8.25771 2.00000 103 -8.24470 2.00000 104 -8.23197 2.00000 105 -8.21655 2.00000 106 -8.20712 2.00000 107 -8.19415 2.00000 108 -8.19413 2.00000 109 -8.15410 2.00000 110 -8.10979 2.00000 111 -8.09196 2.00000 112 -8.09045 2.00000 113 -8.07786 2.00000 114 -8.07416 2.00000 115 -8.07226 2.00000 116 -8.03656 2.00000 117 -8.02606 2.00000 118 -8.01308 2.00000 119 -8.01161 2.00000 120 -7.96861 2.00000 121 -7.94338 2.00000 122 -7.92805 2.00000 123 -7.89752 2.00000 124 -7.89526 2.00000 125 -7.68241 2.00000 126 -7.64544 2.00000 127 -7.59641 2.00000 128 -7.56866 2.00000 129 -7.56208 2.00000 130 -7.55602 2.00000 131 -7.54956 2.00000 132 -7.52023 2.00000 133 -7.51230 2.00000 134 -7.46672 2.00000 135 -7.46587 2.00000 136 -7.45461 2.00000 137 -7.44162 2.00000 138 -7.41960 2.00000 139 -7.39404 2.00000 140 -7.39378 2.00000 141 -7.35806 2.00000 142 -7.32354 2.00000 143 -7.31150 2.00000 144 -7.27257 2.00000 145 -7.26944 2.00000 146 -7.26052 2.00000 147 -7.25550 2.00000 148 -7.23248 2.00000 149 -7.20550 2.00000 150 -7.19214 2.00000 151 -7.16656 2.00000 152 -7.15725 2.00000 153 -7.14783 2.00000 154 -7.13822 2.00000 155 -7.13498 2.00000 156 -7.10436 2.00000 157 -7.10327 2.00000 158 -7.05997 2.00000 159 -7.03722 2.00000 160 -7.00075 2.00000 161 -6.99800 2.00000 162 -6.98573 2.00000 163 -6.98355 2.00000 164 -6.97997 2.00000 165 -6.96251 2.00000 166 -6.94406 2.00000 167 -6.93643 2.00000 168 -6.93024 2.00000 169 -6.92858 2.00000 170 -6.91530 2.00000 171 -6.91391 2.00000 172 -6.90565 2.00000 173 -6.90445 2.00000 174 -6.90190 2.00000 175 -6.89371 2.00000 176 -6.87964 2.00000 177 -6.87687 2.00000 178 -6.86942 2.00000 179 -6.86227 2.00000 180 -6.86208 2.00000 181 -6.85661 2.00000 182 -6.85342 2.00000 183 -6.84689 2.00000 184 -6.84387 2.00000 185 -6.84363 2.00000 186 -6.81106 2.00000 187 -6.79765 2.00000 188 -6.75453 2.00000 189 -6.73318 2.00000 190 -6.64856 2.00000 191 -6.62948 2.00000 192 -6.61469 2.00000 193 -6.60164 2.00000 194 -6.57005 2.00000 195 -6.56795 2.00000 196 -6.54584 2.00000 197 -6.54071 2.00000 198 -6.50346 2.00000 199 -6.45841 2.00000 200 -6.43145 2.00000 201 -6.35467 2.00000 202 -6.34598 2.00000 203 -6.34253 2.00000 204 -6.30112 2.00000 205 -5.92118 2.00000 206 -5.88572 2.00000 207 -5.74062 2.00000 208 -5.73943 2.00000 209 -5.68835 2.00000 210 -5.55541 2.00000 211 -5.14873 2.00000 212 -4.50622 2.00000 213 -4.39075 1.84683 214 -4.34096 0.15317 215 -4.23002 0.00000 216 -4.09083 0.00000 217 -4.05541 0.00000 218 -3.95550 0.00000 219 -3.78477 0.00000 220 -3.63167 0.00000 221 -3.61076 0.00000 222 -3.47508 0.00000 223 -3.03423 0.00000 224 -2.83735 0.00000 225 -2.35564 0.00000 226 -2.28840 0.00000 227 -2.12394 0.00000 228 -2.11288 0.00000 229 -1.89053 0.00000 230 -1.82347 0.00000 231 -1.54335 0.00000 232 -1.40386 0.00000 233 -1.12360 0.00000 234 -1.04490 0.00000 235 -0.50853 0.00000 236 -0.50440 0.00000 237 -0.28746 0.00000 238 -0.26829 0.00000 239 0.55449 0.00000 240 0.61453 0.00000 241 0.75265 0.00000 242 0.84525 0.00000 243 1.04769 0.00000 244 1.13477 0.00000 245 1.22482 0.00000 246 1.27900 0.00000 247 1.31002 0.00000 248 1.47139 0.00000 249 1.65229 0.00000 Total Charge: 0.000000 electrons Dipole Moment: [-0.18411458 -0.06697689 -0.06697706] Forces in eV/Ang: 0 Au 0.08355 -0.00956 -0.00958 1 Au 0.05159 0.04433 0.04432 2 Au -0.08856 0.01219 -0.02174 3 Au -0.02572 -0.09163 0.07705 4 Au -0.08855 -0.02174 0.01226 5 Au -0.02572 0.07707 -0.09160 6 Au -0.05094 0.02105 0.04978 7 Au -0.00467 -0.06790 0.04490 8 Au -0.00001 0.02743 0.03239 9 Au 0.02357 0.01719 0.02585 10 Au -0.01716 -0.00113 -0.09122 11 Au -0.02288 0.00132 0.05440 12 Au 0.00588 -0.02397 -0.00414 13 Au 0.00226 0.02472 -0.00551 14 Au -0.06427 -0.00200 0.02482 15 Au 0.00239 0.02192 0.00418 16 Au -0.01542 0.03588 0.01066 17 Au 0.09224 0.01883 0.00869 18 Au -0.05097 0.04978 0.02106 19 Au -0.00001 0.03238 0.02742 20 Au -0.00466 0.04488 -0.06790 21 Au 0.02359 0.02585 0.01722 22 Au -0.06431 0.02481 -0.00205 23 Au 0.00240 0.00418 0.02191 24 Au -0.01542 0.01065 0.03592 25 Au 0.09225 0.00868 0.01887 26 Au -0.01709 -0.09119 -0.00110 27 Au -0.02289 0.05439 0.00133 28 Au 0.00593 -0.00416 -0.02397 29 Au 0.00222 -0.00553 0.02472 30 Au 0.04526 -0.00970 -0.00964 31 Au 0.00547 0.00978 -0.01024 32 Au 0.00549 -0.01021 0.00979 33 Au -0.00170 0.02138 0.02141 34 Au -0.04297 0.01485 0.01483 35 Au 0.00180 0.01723 -0.03681 36 Au 0.00180 -0.03683 0.01726 37 Au 0.07091 -0.03279 -0.03281 38 C -0.07545 -0.19697 -0.19696 39 O 0.13466 -0.01917 -0.01921 Forces in eV/Ang: 0 Au 0.08355 -0.00956 -0.00958 1 Au 0.05159 0.04433 0.04432 2 Au -0.08856 0.01219 -0.02174 3 Au -0.02572 -0.09163 0.07705 4 Au -0.08855 -0.02174 0.01226 5 Au -0.02572 0.07707 -0.09160 6 Au -0.05094 0.02105 0.04978 7 Au -0.00467 -0.06790 0.04490 8 Au -0.00001 0.02743 0.03239 9 Au 0.02357 0.01719 0.02585 10 Au -0.01716 -0.00113 -0.09122 11 Au -0.02288 0.00132 0.05440 12 Au 0.00588 -0.02397 -0.00414 13 Au 0.00226 0.02472 -0.00551 14 Au -0.06427 -0.00200 0.02482 15 Au 0.00239 0.02192 0.00418 16 Au -0.01542 0.03588 0.01066 17 Au 0.09224 0.01883 0.00869 18 Au -0.05097 0.04978 0.02106 19 Au -0.00001 0.03238 0.02742 20 Au -0.00466 0.04488 -0.06790 21 Au 0.02359 0.02585 0.01722 22 Au -0.06431 0.02481 -0.00205 23 Au 0.00240 0.00418 0.02191 24 Au -0.01542 0.01065 0.03592 25 Au 0.09225 0.00868 0.01887 26 Au -0.01709 -0.09119 -0.00110 27 Au -0.02289 0.05439 0.00133 28 Au 0.00593 -0.00416 -0.02397 29 Au 0.00222 -0.00553 0.02472 30 Au 0.04526 -0.00970 -0.00964 31 Au 0.00547 0.00978 -0.01024 32 Au 0.00549 -0.01021 0.00979 33 Au -0.00170 0.02138 0.02141 34 Au -0.04297 0.01485 0.01483 35 Au 0.00180 0.01723 -0.03681 36 Au 0.00180 -0.03683 0.01726 37 Au 0.07091 -0.03279 -0.03281 38 C -0.07545 -0.19697 -0.19696 39 O 0.13466 -0.01917 -0.01921 Positions: 0 Au 11.1006 10.0543 10.0543 1 Au 7.0918 10.0206 10.0206 2 Au 9.0227 12.0242 10.0246 3 Au 9.1230 8.0214 9.9969 4 Au 9.0227 10.0246 12.0242 5 Au 9.1230 9.9969 8.0214 6 Au 8.9977 12.0439 14.0688 7 Au 9.1082 12.0463 5.9641 8 Au 9.0762 7.9775 13.9986 9 Au 9.1082 7.9662 5.9666 10 Au 13.1659 10.0066 12.1195 11 Au 13.1331 10.0166 8.0059 12 Au 5.0662 10.0100 12.0441 13 Au 5.1495 10.0161 8.0027 14 Au 11.0455 14.0052 10.0318 15 Au 11.1031 5.9922 10.0082 16 Au 7.0193 14.0592 9.9655 17 Au 7.1265 5.9673 10.0234 18 Au 8.9977 14.0688 12.0439 19 Au 9.0762 13.9986 7.9775 20 Au 9.1082 5.9641 12.0463 21 Au 9.1082 5.9666 7.9662 22 Au 11.0455 10.0318 14.0052 23 Au 11.1031 10.0082 5.9922 24 Au 7.0193 9.9655 14.0591 25 Au 7.1265 10.0234 5.9673 26 Au 13.1659 12.1195 10.0066 27 Au 13.1331 8.0059 10.0166 28 Au 5.0662 12.0441 10.0101 29 Au 5.1495 8.0026 10.0161 30 Au 11.1200 12.1574 12.1574 31 Au 11.2299 12.1184 7.9237 32 Au 11.2299 7.9237 12.1184 33 Au 11.2390 7.8950 7.8950 34 Au 6.9179 12.1533 12.1533 35 Au 6.8897 12.2244 7.7743 36 Au 6.8897 7.7743 12.2244 37 Au 6.9776 7.8509 7.8509 38 C 14.3002 11.9215 11.9215 39 O 14.7726 12.6768 12.6768 .------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | Au | | | Au Au | | | Au O | | | Au Au Au C | | | Au AuAu Au Au | | | AuAu Au Au Au | | | Au Au Au | | | Au | | | Au Au Au AuAu | | | AuAu Au Au Au | | | Au AuAu | | | Au | | | Au Au | | .--------------Au--------------------------------. | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / |/ / *------------------------------------------------* Unit Cell: Periodic Length Points Spacing ----------------------------------------- x-axis no 20.0000 112 0.1786 y-axis no 20.0000 112 0.1786 z-axis no 20.0000 112 0.1786 Using the PBE Exchange-Correlation Functional. Spin-Paired Calculation Au-setup: name : Gold id : b12133f335f6ca0d89c4b1ccaa844e9a Z : 79 valence: 11 core : 68 charge : 0.0 file : /home/camp/askhl/setups/Au.PBE.gz cutoffs: 1.32(comp), 2.33(filt), 2.81(core), lmax=2 valence states: energy radius 6s(1) -5.728 1.323 6p(0) -0.775 1.323 5d(10) -6.891 1.323 *s 21.484 1.323 *p 26.436 1.323 *d 20.321 1.323 C-setup: name : Carbon id : 4aa54d4b901d75f77cc0ea3eec22967b Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/camp/askhl/setups/C.PBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2) -13.751 0.635 2p(2) -5.284 0.635 *s 13.461 0.635 *p 21.927 0.635 *d 0.000 0.635 O-setup: name : Oxygen id : c7d727ddbf81696289a2bba6bb064aec Z : 8 valence: 6 core : 2 charge : 0.0 file : /home/camp/askhl/setups/O.PBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -23.961 0.741 2p(4) -9.029 0.741 *s 3.251 0.741 *p 18.182 0.741 *d 0.000 0.741 Total Charge: 0.000000 Fermi Temperature: 0.010000 Mode: lcao Eigen Solver: lcao (direct) Diagonalizer: Lapack Inverse Cholesky: Lapack Poisson Solver: GaussSeidel (Mehrstellen finite-difference stencil) Interpolation: 6th Order Reference Energy: -19633809.731714 Gamma Point Calculation Using Domain Decomposition: 2 x 2 x 1 1 k-point in the Irreducible Part of the Brillouin Zone (total: 1) Linear Mixing Parameter: 0.1 Pulay Mixing with 5 Old Densities Damping of Long Wave Oscillations: 100 Convergence Criteria: Total Energy Change per Atom: 0.001 eV / atom Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 250 Bands to Converge: Occupied States Only Number of Valence Electrons: 428 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 04:49:19 -78.92578 3 5 iter: 2 04:49:41 -2.8 -78.90336 3 4 iter: 3 04:50:02 -3.1 -78.89946 2 3 iter: 4 04:50:23 -3.3 -78.89817 2 3 iter: 5 04:50:43 -3.5 -78.89734 2 3 iter: 6 04:51:03 -3.8 -78.89564 2 2 iter: 7 04:51:22 -4.0 -78.89736 2 2 ------------------------------------ Converged After 7 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -19633809.73171) ------------------------- Kinetic: -484.02818 Potential: +460.75013 External: +0.00000 XC: -56.88500 Entropy (-ST): -0.00507 Local: +1.26824 ------------------------- Free Energy: -78.89990 Zero Kelvin: -78.89736 Fermi Level: -4.36057765286 Band Eigenvalues Occupancy 0 -28.31603 2.00000 1 -14.44970 2.00000 2 -12.89702 2.00000 3 -12.02113 2.00000 4 -11.71803 2.00000 5 -11.70425 2.00000 6 -11.58160 2.00000 7 -11.52511 2.00000 8 -11.20478 2.00000 9 -10.90702 2.00000 10 -10.89428 2.00000 11 -10.85793 2.00000 12 -10.77346 2.00000 13 -10.70491 2.00000 14 -10.67032 2.00000 15 -10.65825 2.00000 16 -10.64864 2.00000 17 -10.61309 2.00000 18 -10.58860 2.00000 19 -10.43519 2.00000 20 -10.41881 2.00000 21 -10.41750 2.00000 22 -10.28991 2.00000 23 -10.24752 2.00000 24 -10.21631 2.00000 25 -10.12401 2.00000 26 -10.11728 2.00000 27 -10.09509 2.00000 28 -10.02403 2.00000 29 -9.99861 2.00000 30 -9.97673 2.00000 31 -9.97252 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-0.05628 -0.02258 13 Au -0.02914 -0.07372 0.10807 14 Au -0.11426 -0.04664 0.03153 15 Au -0.01975 -0.03612 0.01784 16 Au 0.01476 0.05811 0.05710 17 Au 0.18427 0.00548 0.03659 18 Au -0.04166 0.01642 -0.04056 19 Au -0.02301 0.04637 0.05245 20 Au -0.03667 0.02042 -0.10822 21 Au 0.02707 0.03988 0.07526 22 Au -0.11429 0.03148 -0.04670 23 Au -0.01973 0.01781 -0.03613 24 Au 0.01477 0.05712 0.05819 25 Au 0.18426 0.03660 0.00556 26 Au 0.10185 -0.09640 0.14499 27 Au -0.06741 0.09666 0.02563 28 Au 0.03595 -0.02260 -0.05633 29 Au -0.02918 0.10809 -0.07379 30 Au -0.01113 0.04241 0.04255 31 Au -0.02164 -0.02299 0.01627 32 Au -0.02159 0.01630 -0.02293 33 Au -0.02770 -0.01285 -0.01276 34 Au -0.04889 0.02949 0.02946 35 Au -0.00932 -0.01625 -0.01130 36 Au -0.00926 -0.01134 -0.01618 37 Au 0.02801 -0.02096 -0.02101 38 C -0.73502 -1.21709 -1.21714 39 O 0.80173 1.03578 1.03577 Forces in eV/Ang: 0 Au -0.07016 -0.13908 -0.13923 1 Au 0.17717 0.06836 0.06855 2 Au -0.00654 -0.09870 -0.06556 3 Au -0.05238 -0.02330 0.14857 4 Au -0.00672 -0.06565 -0.09861 5 Au -0.05225 0.14852 -0.02325 6 Au -0.04158 -0.04059 0.01649 7 Au -0.03676 -0.10823 0.02046 8 Au -0.02289 0.05249 0.04640 9 Au 0.02701 0.07523 0.03992 10 Au 0.10175 0.14489 -0.09634 11 Au -0.06738 0.02555 0.09670 12 Au 0.03589 -0.05628 -0.02258 13 Au -0.02914 -0.07372 0.10807 14 Au -0.11426 -0.04664 0.03153 15 Au -0.01975 -0.03612 0.01784 16 Au 0.01476 0.05811 0.05710 17 Au 0.18427 0.00548 0.03659 18 Au -0.04166 0.01642 -0.04056 19 Au -0.02301 0.04637 0.05245 20 Au -0.03667 0.02042 -0.10822 21 Au 0.02707 0.03988 0.07526 22 Au -0.11429 0.03148 -0.04670 23 Au -0.01973 0.01781 -0.03613 24 Au 0.01477 0.05712 0.05819 25 Au 0.18426 0.03660 0.00556 26 Au 0.10185 -0.09640 0.14499 27 Au -0.06741 0.09666 0.02563 28 Au 0.03595 -0.02260 -0.05633 29 Au -0.02918 0.10809 -0.07379 30 Au -0.01113 0.04241 0.04255 31 Au -0.02164 -0.02299 0.01627 32 Au -0.02159 0.01630 -0.02293 33 Au -0.02770 -0.01285 -0.01276 34 Au -0.04889 0.02949 0.02946 35 Au -0.00932 -0.01625 -0.01130 36 Au -0.00926 -0.01134 -0.01618 37 Au 0.02801 -0.02096 -0.02101 38 C -0.73502 -1.21709 -1.21714 39 O 0.80173 1.03578 1.03577 Positions: 0 Au 11.1003 10.0441 10.0441 1 Au 7.0979 10.0220 10.0220 2 Au 9.0349 12.0173 10.0201 3 Au 9.1195 8.0194 9.9976 4 Au 9.0349 10.0201 12.0173 5 Au 9.1195 9.9976 8.0194 6 Au 9.0040 12.0350 14.0639 7 Au 9.1044 12.0454 5.9606 8 Au 9.0745 7.9777 13.9953 9 Au 9.1033 7.9694 5.9681 10 Au 13.1744 10.0183 12.1213 11 Au 13.1270 10.0174 8.0080 12 Au 5.0689 10.0096 12.0429 13 Au 5.1420 10.0092 8.0086 14 Au 11.0512 14.0021 10.0279 15 Au 11.0974 5.9864 10.0090 16 Au 7.0264 14.0550 9.9695 17 Au 7.1262 5.9686 10.0255 18 Au 9.0041 14.0639 12.0350 19 Au 9.0745 13.9953 7.9777 20 Au 9.1044 5.9607 12.0454 21 Au 9.1033 5.9681 7.9694 22 Au 11.0513 10.0279 14.0021 23 Au 11.0974 10.0090 5.9864 24 Au 7.0264 9.9695 14.0549 25 Au 7.1262 10.0255 5.9686 26 Au 13.1744 12.1213 10.0183 27 Au 13.1270 8.0080 10.0174 28 Au 5.0689 12.0429 10.0096 29 Au 5.1420 8.0086 10.0093 30 Au 11.1233 12.1602 12.1602 31 Au 11.2307 12.1144 7.9250 32 Au 11.2307 7.9250 12.1144 33 Au 11.2376 7.8868 7.8868 34 Au 6.9226 12.1524 12.1524 35 Au 6.8896 12.2162 7.7803 36 Au 6.8896 7.7804 12.2162 37 Au 6.9717 7.8503 7.8503 38 C 14.3159 11.9012 11.9012 39 O 14.7716 12.6781 12.6781 .------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | Au | | | Au Au | | | Au O | | | Au Au Au C | | | Au AuAu Au Au | | | AuAu Au Au Au | | | Au Au Au | | | Au | | | Au Au Au AuAu | | | AuAu Au Au Au | | | Au AuAu | | | Au | | | Au Au | | .--------------Au--------------------------------. | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / |/ / *------------------------------------------------* Unit Cell: Periodic Length Points Spacing ----------------------------------------- x-axis no 20.0000 112 0.1786 y-axis no 20.0000 112 0.1786 z-axis no 20.0000 112 0.1786 Using the PBE Exchange-Correlation Functional. Spin-Paired Calculation Au-setup: name : Gold id : b12133f335f6ca0d89c4b1ccaa844e9a Z : 79 valence: 11 core : 68 charge : 0.0 file : /home/camp/askhl/setups/Au.PBE.gz cutoffs: 1.32(comp), 2.33(filt), 2.81(core), lmax=2 valence states: energy radius 6s(1) -5.728 1.323 6p(0) -0.775 1.323 5d(10) -6.891 1.323 *s 21.484 1.323 *p 26.436 1.323 *d 20.321 1.323 C-setup: name : Carbon id : 4aa54d4b901d75f77cc0ea3eec22967b Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/camp/askhl/setups/C.PBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2) -13.751 0.635 2p(2) -5.284 0.635 *s 13.461 0.635 *p 21.927 0.635 *d 0.000 0.635 O-setup: name : Oxygen id : c7d727ddbf81696289a2bba6bb064aec Z : 8 valence: 6 core : 2 charge : 0.0 file : /home/camp/askhl/setups/O.PBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -23.961 0.741 2p(4) -9.029 0.741 *s 3.251 0.741 *p 18.182 0.741 *d 0.000 0.741 Total Charge: 0.000000 Fermi Temperature: 0.010000 Mode: lcao Eigen Solver: lcao (direct) Diagonalizer: Lapack Inverse Cholesky: Lapack Poisson Solver: GaussSeidel (Mehrstellen finite-difference stencil) Interpolation: 6th Order Reference Energy: -19633809.731714 Gamma Point Calculation Using Domain Decomposition: 2 x 2 x 1 1 k-point in the Irreducible Part of the Brillouin Zone (total: 1) Linear Mixing Parameter: 0.1 Pulay Mixing with 5 Old Densities Damping of Long Wave Oscillations: 100 Convergence Criteria: Total Energy Change per Atom: 0.001 eV / atom Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 250 Bands to Converge: Occupied States Only Number of Valence Electrons: 428 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 04:52:16 -78.97105 4 5 iter: 2 04:52:38 -2.8 -78.93437 4 4 iter: 3 04:52:59 -3.2 -78.92797 1 3 iter: 4 04:53:20 -3.4 -78.92558 2 3 iter: 5 04:53:41 -3.6 -78.92517 2 3 iter: 6 04:54:00 -3.9 -78.92556 2 2 iter: 7 04:54:20 -4.1 -78.92527 2 2 ------------------------------------ Converged After 7 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -19633809.73171) ------------------------- Kinetic: -487.40181 Potential: +463.80567 External: +0.00000 XC: -56.54733 Entropy (-ST): -0.00687 Local: +1.22163 ------------------------- Free Energy: -78.92871 Zero Kelvin: -78.92527 Fermi Level: -4.36866568062 Band Eigenvalues Occupancy 0 -27.85978 2.00000 1 -14.48657 2.00000 2 -12.92033 2.00000 3 -11.93798 2.00000 4 -11.73212 2.00000 5 -11.70641 2.00000 6 -11.57653 2.00000 7 -11.37611 2.00000 8 -11.00926 2.00000 9 -10.93672 2.00000 10 -10.91301 2.00000 11 -10.86770 2.00000 12 -10.78859 2.00000 13 -10.72023 2.00000 14 -10.68680 2.00000 15 -10.67564 2.00000 16 -10.66318 2.00000 17 -10.61079 2.00000 18 -10.60181 2.00000 19 -10.45123 2.00000 20 -10.44137 2.00000 21 -10.43322 2.00000 22 -10.30369 2.00000 23 -10.26490 2.00000 24 -10.23324 2.00000 25 -10.13768 2.00000 26 -10.12585 2.00000 27 -10.10547 2.00000 28 -10.03811 2.00000 29 -10.01251 2.00000 30 -9.98645 2.00000 31 -9.98003 2.00000 32 -9.93252 2.00000 33 -9.93042 2.00000 34 -9.91120 2.00000 35 -9.89057 2.00000 36 -9.88034 2.00000 37 -9.86287 2.00000 38 -9.86016 2.00000 39 -9.84748 2.00000 40 -9.83308 2.00000 41 -9.82985 2.00000 42 -9.81813 2.00000 43 -9.76577 2.00000 44 -9.73449 2.00000 45 -9.71407 2.00000 46 -9.62479 2.00000 47 -9.62213 2.00000 48 -9.48621 2.00000 49 -9.48130 2.00000 50 -9.47293 2.00000 51 -9.45910 2.00000 52 -9.44755 2.00000 53 -9.41647 2.00000 54 -9.34818 2.00000 55 -9.23062 2.00000 56 -9.21462 2.00000 57 -9.20124 2.00000 58 -9.18608 2.00000 59 -9.17952 2.00000 60 -9.14897 2.00000 61 -9.13838 2.00000 62 -9.12873 2.00000 63 -9.12535 2.00000 64 -9.12288 2.00000 65 -9.10004 2.00000 66 -9.08250 2.00000 67 -9.06908 2.00000 68 -9.05849 2.00000 69 -9.04808 2.00000 70 -9.02929 2.00000 71 -9.01077 2.00000 72 -8.99190 2.00000 73 -8.97677 2.00000 74 -8.96535 2.00000 75 -8.95541 2.00000 76 -8.91882 2.00000 77 -8.91302 2.00000 78 -8.85219 2.00000 79 -8.85081 2.00000 80 -8.83101 2.00000 81 -8.79932 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130 -7.54992 2.00000 131 -7.54932 2.00000 132 -7.51939 2.00000 133 -7.51279 2.00000 134 -7.46804 2.00000 135 -7.46686 2.00000 136 -7.45348 2.00000 137 -7.44249 2.00000 138 -7.41479 2.00000 139 -7.39377 2.00000 140 -7.38927 2.00000 141 -7.36251 2.00000 142 -7.32077 2.00000 143 -7.30662 2.00000 144 -7.27249 2.00000 145 -7.26783 2.00000 146 -7.26272 2.00000 147 -7.25533 2.00000 148 -7.23258 2.00000 149 -7.20909 2.00000 150 -7.19496 2.00000 151 -7.16578 2.00000 152 -7.15318 2.00000 153 -7.14429 2.00000 154 -7.14094 2.00000 155 -7.13901 2.00000 156 -7.10227 2.00000 157 -7.10102 2.00000 158 -7.05219 2.00000 159 -7.03501 2.00000 160 -7.00055 2.00000 161 -6.99771 2.00000 162 -6.98628 2.00000 163 -6.98304 2.00000 164 -6.97662 2.00000 165 -6.96540 2.00000 166 -6.94212 2.00000 167 -6.93998 2.00000 168 -6.93228 2.00000 169 -6.93039 2.00000 170 -6.91496 2.00000 171 -6.91453 2.00000 172 -6.90773 2.00000 173 -6.90569 2.00000 174 -6.90110 2.00000 175 -6.89058 2.00000 176 -6.88249 2.00000 177 -6.87609 2.00000 178 -6.87294 2.00000 179 -6.86375 2.00000 180 -6.86112 2.00000 181 -6.85457 2.00000 182 -6.85248 2.00000 183 -6.84773 2.00000 184 -6.84195 2.00000 185 -6.83816 2.00000 186 -6.81212 2.00000 187 -6.79368 2.00000 188 -6.75431 2.00000 189 -6.73354 2.00000 190 -6.64778 2.00000 191 -6.63137 2.00000 192 -6.61681 2.00000 193 -6.59638 2.00000 194 -6.57553 2.00000 195 -6.56667 2.00000 196 -6.54957 2.00000 197 -6.54305 2.00000 198 -6.50465 2.00000 199 -6.46221 2.00000 200 -6.43689 2.00000 201 -6.35700 2.00000 202 -6.35197 2.00000 203 -6.34694 2.00000 204 -6.29496 2.00000 205 -5.91995 2.00000 206 -5.88496 2.00000 207 -5.73931 2.00000 208 -5.73831 2.00000 209 -5.69426 2.00000 210 -5.54859 2.00000 211 -5.16308 2.00000 212 -4.50299 2.00000 213 -4.40014 1.91759 214 -4.33719 0.08241 215 -4.23596 0.00000 216 -4.09576 0.00000 217 -4.05241 0.00000 218 -3.96206 0.00000 219 -3.78764 0.00000 220 -3.63991 0.00000 221 -3.61007 0.00000 222 -3.47370 0.00000 223 -3.05357 0.00000 224 -2.84892 0.00000 225 -2.36171 0.00000 226 -2.27163 0.00000 227 -2.13460 0.00000 228 -2.11047 0.00000 229 -1.86869 0.00000 230 -1.84925 0.00000 231 -1.55305 0.00000 232 -1.41695 0.00000 233 -1.11968 0.00000 234 -1.03414 0.00000 235 -0.50868 0.00000 236 -0.50740 0.00000 237 -0.27470 0.00000 238 -0.26366 0.00000 239 0.55933 0.00000 240 0.61865 0.00000 241 0.76108 0.00000 242 0.84835 0.00000 243 1.04183 0.00000 244 1.13159 0.00000 245 1.22216 0.00000 246 1.27282 0.00000 247 1.30340 0.00000 248 1.47483 0.00000 249 1.66924 0.00000 Total Charge: 0.000000 electrons Dipole Moment: [-0.21485841 -0.07231047 -0.07212128] Forces in eV/Ang: 0 Au -0.01837 -0.07744 -0.07772 1 Au 0.10937 0.05459 0.05462 2 Au -0.04877 -0.04584 -0.03338 3 Au -0.03431 -0.04048 0.09529 4 Au -0.04889 -0.03330 -0.04590 5 Au -0.03418 0.09540 -0.04058 6 Au -0.04981 -0.01751 0.02269 7 Au -0.01952 -0.08259 0.02445 8 Au -0.02035 0.04297 0.04131 9 Au 0.02784 0.04537 0.03963 10 Au 0.06011 0.04053 -0.07692 11 Au -0.04948 0.01558 0.06854 12 Au 0.02322 -0.04189 -0.02119 13 Au -0.02043 -0.03257 0.05645 14 Au -0.09172 -0.03281 0.02172 15 Au -0.00834 -0.01255 0.01216 16 Au 0.00580 0.04415 0.03908 17 Au 0.12887 0.01255 0.01879 18 Au -0.04986 0.02275 -0.01755 19 Au -0.02036 0.04131 0.04292 20 Au -0.01948 0.02445 -0.08262 21 Au 0.02787 0.03970 0.04532 22 Au -0.09177 0.02175 -0.03291 23 Au -0.00830 0.01220 -0.01266 24 Au 0.00579 0.03912 0.04417 25 Au 0.12894 0.01886 0.01262 26 Au 0.06015 -0.07681 0.04041 27 Au -0.04952 0.06860 0.01554 28 Au 0.02331 -0.02119 -0.04196 29 Au -0.02046 0.05652 -0.03266 30 Au 0.03396 0.01707 0.01704 31 Au -0.00561 -0.00460 0.00441 32 Au -0.00553 0.00448 -0.00461 33 Au -0.02227 0.00551 0.00547 34 Au -0.04595 0.02006 0.01997 35 Au -0.00178 0.00345 -0.02036 36 Au -0.00184 -0.02037 0.00350 37 Au 0.04242 -0.02678 -0.02693 38 C 0.01050 0.08120 0.08120 39 O 0.03691 -0.26489 -0.26472 Forces in eV/Ang: 0 Au -0.01837 -0.07744 -0.07772 1 Au 0.10937 0.05459 0.05462 2 Au -0.04877 -0.04584 -0.03338 3 Au -0.03431 -0.04048 0.09529 4 Au -0.04889 -0.03330 -0.04590 5 Au -0.03418 0.09540 -0.04058 6 Au -0.04981 -0.01751 0.02269 7 Au -0.01952 -0.08259 0.02445 8 Au -0.02035 0.04297 0.04131 9 Au 0.02784 0.04537 0.03963 10 Au 0.06011 0.04053 -0.07692 11 Au -0.04948 0.01558 0.06854 12 Au 0.02322 -0.04189 -0.02119 13 Au -0.02043 -0.03257 0.05645 14 Au -0.09172 -0.03281 0.02172 15 Au -0.00834 -0.01255 0.01216 16 Au 0.00580 0.04415 0.03908 17 Au 0.12887 0.01255 0.01879 18 Au -0.04986 0.02275 -0.01755 19 Au -0.02036 0.04131 0.04292 20 Au -0.01948 0.02445 -0.08262 21 Au 0.02787 0.03970 0.04532 22 Au -0.09177 0.02175 -0.03291 23 Au -0.00830 0.01220 -0.01266 24 Au 0.00579 0.03912 0.04417 25 Au 0.12894 0.01886 0.01262 26 Au 0.06015 -0.07681 0.04041 27 Au -0.04952 0.06860 0.01554 28 Au 0.02331 -0.02119 -0.04196 29 Au -0.02046 0.05652 -0.03266 30 Au 0.03396 0.01707 0.01704 31 Au -0.00561 -0.00460 0.00441 32 Au -0.00553 0.00448 -0.00461 33 Au -0.02227 0.00551 0.00547 34 Au -0.04595 0.02006 0.01997 35 Au -0.00178 0.00345 -0.02036 36 Au -0.00184 -0.02037 0.00350 37 Au 0.04242 -0.02678 -0.02693 38 C 0.01050 0.08120 0.08120 39 O 0.03691 -0.26489 -0.26472 Positions: 0 Au 11.1008 10.0421 10.0421 1 Au 7.1006 10.0235 10.0235 2 Au 9.0348 12.0161 10.0191 3 Au 9.1187 8.0181 9.9993 4 Au 9.0349 10.0191 12.0161 5 Au 9.1187 9.9993 8.0181 6 Au 9.0027 12.0336 14.0645 7 Au 9.1038 12.0443 5.9601 8 Au 9.0737 7.9784 13.9951 9 Au 9.1031 7.9704 5.9686 10 Au 13.1776 10.0211 12.1218 11 Au 13.1257 10.0181 8.0101 12 Au 5.0696 10.0090 12.0428 13 Au 5.1416 10.0081 8.0107 14 Au 11.0498 14.0010 10.0281 15 Au 11.0961 5.9853 10.0095 16 Au 7.0269 14.0557 9.9701 17 Au 7.1292 5.9688 10.0266 18 Au 9.0027 14.0645 12.0336 19 Au 9.0737 13.9951 7.9784 20 Au 9.1037 5.9601 12.0443 21 Au 9.1031 5.9686 7.9704 22 Au 11.0498 10.0281 14.0010 23 Au 11.0961 10.0095 5.9853 24 Au 7.0269 9.9701 14.0557 25 Au 7.1292 10.0266 5.9688 26 Au 13.1776 12.1218 10.0211 27 Au 13.1257 8.0101 10.0181 28 Au 5.0696 12.0428 10.0091 29 Au 5.1416 8.0107 10.0082 30 Au 11.1221 12.1602 12.1602 31 Au 11.2300 12.1125 7.9271 32 Au 11.2300 7.9271 12.1125 33 Au 11.2364 7.8869 7.8869 34 Au 6.9229 12.1519 12.1519 35 Au 6.8893 12.2154 7.7804 36 Au 6.8893 7.7804 12.2154 37 Au 6.9729 7.8503 7.8503 38 C 14.3173 11.8988 11.8988 39 O 14.7726 12.6752 12.6752 .------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | Au | | | Au Au | | | Au O | | | Au Au Au C | | | Au AuAu Au Au | | | AuAu Au Au Au | | | Au Au Au | | | Au | | | Au Au Au AuAu | | | AuAu Au Au Au | | | Au AuAu | | | Au | | | Au Au | | .--------------Au--------------------------------. | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / |/ / *------------------------------------------------* Unit Cell: Periodic Length Points Spacing ----------------------------------------- x-axis no 20.0000 112 0.1786 y-axis no 20.0000 112 0.1786 z-axis no 20.0000 112 0.1786 Using the PBE Exchange-Correlation Functional. Spin-Paired Calculation Au-setup: name : Gold id : b12133f335f6ca0d89c4b1ccaa844e9a Z : 79 valence: 11 core : 68 charge : 0.0 file : /home/camp/askhl/setups/Au.PBE.gz cutoffs: 1.32(comp), 2.33(filt), 2.81(core), lmax=2 valence states: energy radius 6s(1) -5.728 1.323 6p(0) -0.775 1.323 5d(10) -6.891 1.323 *s 21.484 1.323 *p 26.436 1.323 *d 20.321 1.323 C-setup: name : Carbon id : 4aa54d4b901d75f77cc0ea3eec22967b Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/camp/askhl/setups/C.PBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2) -13.751 0.635 2p(2) -5.284 0.635 *s 13.461 0.635 *p 21.927 0.635 *d 0.000 0.635 O-setup: name : Oxygen id : c7d727ddbf81696289a2bba6bb064aec Z : 8 valence: 6 core : 2 charge : 0.0 file : /home/camp/askhl/setups/O.PBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -23.961 0.741 2p(4) -9.029 0.741 *s 3.251 0.741 *p 18.182 0.741 *d 0.000 0.741 Total Charge: 0.000000 Fermi Temperature: 0.010000 Mode: lcao Eigen Solver: lcao (direct) Diagonalizer: Lapack Inverse Cholesky: Lapack Poisson Solver: GaussSeidel (Mehrstellen finite-difference stencil) Interpolation: 6th Order Reference Energy: -19633809.731714 Gamma Point Calculation Using Domain Decomposition: 2 x 2 x 1 1 k-point in the Irreducible Part of the Brillouin Zone (total: 1) Linear Mixing Parameter: 0.1 Pulay Mixing with 5 Old Densities Damping of Long Wave Oscillations: 100 Convergence Criteria: Total Energy Change per Atom: 0.001 eV / atom Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 250 Bands to Converge: Occupied States Only Number of Valence Electrons: 428 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 04:55:14 -78.92998 2 4 iter: 2 04:55:33 -3.8 -78.93016 2 2 iter: 3 04:55:53 -4.0 -78.93025 2 2 ------------------------------------ Converged After 3 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -19633809.73171) ------------------------- Kinetic: -486.86544 Potential: +463.29296 External: +0.00000 XC: -56.69648 Entropy (-ST): -0.00673 Local: +1.34207 ------------------------- Free Energy: -78.93361 Zero Kelvin: -78.93025 Fermi Level: -4.36771568004 Band Eigenvalues Occupancy 0 -27.87557 2.00000 1 -14.50211 2.00000 2 -12.92390 2.00000 3 -11.94470 2.00000 4 -11.73522 2.00000 5 -11.71161 2.00000 6 -11.58255 2.00000 7 -11.39242 2.00000 8 -11.01767 2.00000 9 -10.93975 2.00000 10 -10.91698 2.00000 11 -10.87062 2.00000 12 -10.79263 2.00000 13 -10.72297 2.00000 14 -10.68773 2.00000 15 -10.67875 2.00000 16 -10.66453 2.00000 17 -10.61403 2.00000 18 -10.60396 2.00000 19 -10.45261 2.00000 20 -10.44376 2.00000 21 -10.43405 2.00000 22 -10.30591 2.00000 23 -10.26633 2.00000 24 -10.23593 2.00000 25 -10.13823 2.00000 26 -10.12568 2.00000 27 -10.10763 2.00000 28 -10.03849 2.00000 29 -10.01494 2.00000 30 -9.98647 2.00000 31 -9.98022 2.00000 32 -9.93311 2.00000 33 -9.93068 2.00000 34 -9.91341 2.00000 35 -9.89185 2.00000 36 -9.88249 2.00000 37 -9.86526 2.00000 38 -9.86144 2.00000 39 -9.84917 2.00000 40 -9.83519 2.00000 41 -9.83194 2.00000 42 -9.82011 2.00000 43 -9.76565 2.00000 44 -9.73431 2.00000 45 -9.71358 2.00000 46 -9.62736 2.00000 47 -9.62337 2.00000 48 -9.48671 2.00000 49 -9.48298 2.00000 50 -9.47324 2.00000 51 -9.45955 2.00000 52 -9.44755 2.00000 53 -9.41701 2.00000 54 -9.34978 2.00000 55 -9.23103 2.00000 56 -9.21699 2.00000 57 -9.20078 2.00000 58 -9.18742 2.00000 59 -9.18045 2.00000 60 -9.14896 2.00000 61 -9.13968 2.00000 62 -9.12820 2.00000 63 -9.12416 2.00000 64 -9.12361 2.00000 65 -9.10091 2.00000 66 -9.08154 2.00000 67 -9.06954 2.00000 68 -9.05773 2.00000 69 -9.04855 2.00000 70 -9.02958 2.00000 71 -9.01228 2.00000 72 -8.99283 2.00000 73 -8.97768 2.00000 74 -8.96577 2.00000 75 -8.95587 2.00000 76 -8.91975 2.00000 77 -8.91478 2.00000 78 -8.85350 2.00000 79 -8.85248 2.00000 80 -8.83130 2.00000 81 -8.80014 2.00000 82 -8.72303 2.00000 83 -8.70994 2.00000 84 -8.68093 2.00000 85 -8.67737 2.00000 86 -8.66019 2.00000 87 -8.65466 2.00000 88 -8.63996 2.00000 89 -8.54663 2.00000 90 -8.53824 2.00000 91 -8.50460 2.00000 92 -8.50339 2.00000 93 -8.43845 2.00000 94 -8.40653 2.00000 95 -8.39316 2.00000 96 -8.38369 2.00000 97 -8.34273 2.00000 98 -8.34257 2.00000 99 -8.30418 2.00000 100 -8.30342 2.00000 101 -8.27339 2.00000 102 -8.25672 2.00000 103 -8.24632 2.00000 104 -8.23658 2.00000 105 -8.22253 2.00000 106 -8.20555 2.00000 107 -8.19097 2.00000 108 -8.18598 2.00000 109 -8.15863 2.00000 110 -8.11493 2.00000 111 -8.10005 2.00000 112 -8.09141 2.00000 113 -8.07800 2.00000 114 -8.07159 2.00000 115 -8.06737 2.00000 116 -8.04104 2.00000 117 -8.02813 2.00000 118 -8.01435 2.00000 119 -8.00797 2.00000 120 -7.96083 2.00000 121 -7.93329 2.00000 122 -7.93035 2.00000 123 -7.90889 2.00000 124 -7.89833 2.00000 125 -7.67816 2.00000 126 -7.63660 2.00000 127 -7.59417 2.00000 128 -7.56853 2.00000 129 -7.56279 2.00000 130 -7.55043 2.00000 131 -7.54938 2.00000 132 -7.52083 2.00000 133 -7.51345 2.00000 134 -7.46789 2.00000 135 -7.46734 2.00000 136 -7.45384 2.00000 137 -7.44081 2.00000 138 -7.41544 2.00000 139 -7.39407 2.00000 140 -7.38861 2.00000 141 -7.36216 2.00000 142 -7.32072 2.00000 143 -7.30647 2.00000 144 -7.27213 2.00000 145 -7.26731 2.00000 146 -7.26294 2.00000 147 -7.25447 2.00000 148 -7.23206 2.00000 149 -7.21084 2.00000 150 -7.19453 2.00000 151 -7.16514 2.00000 152 -7.15402 2.00000 153 -7.14346 2.00000 154 -7.14110 2.00000 155 -7.13806 2.00000 156 -7.10252 2.00000 157 -7.10132 2.00000 158 -7.05260 2.00000 159 -7.03453 2.00000 160 -7.00105 2.00000 161 -6.99861 2.00000 162 -6.98661 2.00000 163 -6.98301 2.00000 164 -6.97786 2.00000 165 -6.96564 2.00000 166 -6.94236 2.00000 167 -6.93987 2.00000 168 -6.93041 2.00000 169 -6.92948 2.00000 170 -6.91433 2.00000 171 -6.91399 2.00000 172 -6.90713 2.00000 173 -6.90481 2.00000 174 -6.90039 2.00000 175 -6.88985 2.00000 176 -6.88209 2.00000 177 -6.87523 2.00000 178 -6.87164 2.00000 179 -6.86300 2.00000 180 -6.86072 2.00000 181 -6.85401 2.00000 182 -6.85144 2.00000 183 -6.84600 2.00000 184 -6.84078 2.00000 185 -6.83860 2.00000 186 -6.81058 2.00000 187 -6.79290 2.00000 188 -6.75377 2.00000 189 -6.73280 2.00000 190 -6.64764 2.00000 191 -6.63097 2.00000 192 -6.61525 2.00000 193 -6.59601 2.00000 194 -6.57476 2.00000 195 -6.56725 2.00000 196 -6.54932 2.00000 197 -6.54220 2.00000 198 -6.50410 2.00000 199 -6.46103 2.00000 200 -6.43510 2.00000 201 -6.35577 2.00000 202 -6.35075 2.00000 203 -6.34563 2.00000 204 -6.29432 2.00000 205 -5.92135 2.00000 206 -5.88494 2.00000 207 -5.73816 2.00000 208 -5.73621 2.00000 209 -5.69322 2.00000 210 -5.54730 2.00000 211 -5.16188 2.00000 212 -4.50464 2.00000 213 -4.39948 1.91989 214 -4.33595 0.08011 215 -4.23527 0.00000 216 -4.09589 0.00000 217 -4.05074 0.00000 218 -3.96049 0.00000 219 -3.78464 0.00000 220 -3.63716 0.00000 221 -3.60828 0.00000 222 -3.47377 0.00000 223 -3.05293 0.00000 224 -2.84837 0.00000 225 -2.36169 0.00000 226 -2.27052 0.00000 227 -2.13258 0.00000 228 -2.10674 0.00000 229 -1.86613 0.00000 230 -1.84637 0.00000 231 -1.55103 0.00000 232 -1.41505 0.00000 233 -1.11660 0.00000 234 -1.03585 0.00000 235 -0.50965 0.00000 236 -0.50529 0.00000 237 -0.27469 0.00000 238 -0.26328 0.00000 239 0.55693 0.00000 240 0.61574 0.00000 241 0.76059 0.00000 242 0.84860 0.00000 243 1.04289 0.00000 244 1.13295 0.00000 245 1.22103 0.00000 246 1.27348 0.00000 247 1.30204 0.00000 248 1.47687 0.00000 249 1.66806 0.00000 Total Charge: 0.000000 electrons Dipole Moment: [-0.21554483 -0.07374417 -0.07370721] Forces in eV/Ang: 0 Au -0.02188 -0.05456 -0.05460 1 Au 0.07921 0.03405 0.03409 2 Au -0.03437 -0.03419 -0.02706 3 Au -0.03589 -0.01997 0.08694 4 Au -0.03439 -0.02709 -0.03415 5 Au -0.03587 0.08694 -0.01996 6 Au -0.03527 -0.00431 0.02141 7 Au -0.01259 -0.06604 0.03077 8 Au -0.01449 0.03559 0.03880 9 Au 0.03114 0.04108 0.02887 10 Au 0.04533 0.00847 -0.11814 11 Au -0.04028 0.01045 0.06596 12 Au 0.02663 -0.03708 -0.01690 13 Au -0.00610 -0.02071 0.04062 14 Au -0.08585 -0.02111 0.02158 15 Au -0.00158 -0.00577 0.01212 16 Au 0.00074 0.03636 0.03312 17 Au 0.10829 0.00681 0.01496 18 Au -0.03532 0.02138 -0.00432 19 Au -0.01456 0.03879 0.03557 20 Au -0.01254 0.03074 -0.06605 21 Au 0.03117 0.02887 0.04109 22 Au -0.08584 0.02157 -0.02114 23 Au -0.00160 0.01212 -0.00577 24 Au 0.00076 0.03316 0.03639 25 Au 0.10828 0.01498 0.00684 26 Au 0.04534 -0.11820 0.00854 27 Au -0.04028 0.06592 0.01049 28 Au 0.02665 -0.01688 -0.03713 29 Au -0.00613 0.04063 -0.02078 30 Au 0.00662 0.01367 0.01373 31 Au -0.01531 0.00465 -0.00346 32 Au -0.01526 -0.00345 0.00467 33 Au -0.00888 0.00789 0.00793 34 Au -0.04762 0.02148 0.02145 35 Au -0.00279 0.00867 -0.02068 36 Au -0.00276 -0.02072 0.00869 37 Au 0.03479 -0.02282 -0.02285 38 C 0.02843 0.00997 0.00994 39 O 0.10464 -0.17877 -0.17869 Forces in eV/Ang: 0 Au -0.02188 -0.05456 -0.05460 1 Au 0.07921 0.03405 0.03409 2 Au -0.03437 -0.03419 -0.02706 3 Au -0.03589 -0.01997 0.08694 4 Au -0.03439 -0.02709 -0.03415 5 Au -0.03587 0.08694 -0.01996 6 Au -0.03527 -0.00431 0.02141 7 Au -0.01259 -0.06604 0.03077 8 Au -0.01449 0.03559 0.03880 9 Au 0.03114 0.04108 0.02887 10 Au 0.04533 0.00847 -0.11814 11 Au -0.04028 0.01045 0.06596 12 Au 0.02663 -0.03708 -0.01690 13 Au -0.00610 -0.02071 0.04062 14 Au -0.08585 -0.02111 0.02158 15 Au -0.00158 -0.00577 0.01212 16 Au 0.00074 0.03636 0.03312 17 Au 0.10829 0.00681 0.01496 18 Au -0.03532 0.02138 -0.00432 19 Au -0.01456 0.03879 0.03557 20 Au -0.01254 0.03074 -0.06605 21 Au 0.03117 0.02887 0.04109 22 Au -0.08584 0.02157 -0.02114 23 Au -0.00160 0.01212 -0.00577 24 Au 0.00076 0.03316 0.03639 25 Au 0.10828 0.01498 0.00684 26 Au 0.04534 -0.11820 0.00854 27 Au -0.04028 0.06592 0.01049 28 Au 0.02665 -0.01688 -0.03713 29 Au -0.00613 0.04063 -0.02078 30 Au 0.00662 0.01367 0.01373 31 Au -0.01531 0.00465 -0.00346 32 Au -0.01526 -0.00345 0.00467 33 Au -0.00888 0.00789 0.00793 34 Au -0.04762 0.02148 0.02145 35 Au -0.00279 0.00867 -0.02068 36 Au -0.00276 -0.02072 0.00869 37 Au 0.03479 -0.02282 -0.02285 38 C 0.02843 0.00997 0.00994 39 O 0.10464 -0.17877 -0.17869 Positions: 0 Au 11.0997 10.0350 10.0349 1 Au 7.1193 10.0362 10.0363 2 Au 9.0134 12.0140 10.0174 3 Au 9.1164 8.0108 10.0173 4 Au 9.0134 10.0174 12.0140 5 Au 9.1164 10.0173 8.0108 6 Au 8.9803 12.0347 14.0784 7 Au 9.1027 12.0304 5.9622 8 Au 9.0687 7.9872 14.0017 9 Au 9.1122 7.9785 5.9722 10 Au 13.1956 10.0248 12.1162 11 Au 13.1221 10.0225 8.0291 12 Au 5.0720 10.0030 12.0420 13 Au 5.1492 10.0055 8.0246 14 Au 11.0209 13.9954 10.0376 15 Au 11.0930 5.9845 10.0128 16 Au 7.0204 14.0713 9.9719 17 Au 7.1643 5.9679 10.0335 18 Au 8.9803 14.0784 12.0347 19 Au 9.0687 14.0017 7.9872 20 Au 9.1027 5.9622 12.0304 21 Au 9.1122 5.9722 7.9785 22 Au 11.0209 10.0376 13.9954 23 Au 11.0930 10.0128 5.9844 24 Au 7.0204 9.9719 14.0713 25 Au 7.1643 10.0335 5.9679 26 Au 13.1956 12.1162 10.0248 27 Au 13.1221 8.0291 10.0225 28 Au 5.0720 12.0420 10.0030 29 Au 5.1492 8.0246 10.0055 30 Au 11.1042 12.1601 12.1601 31 Au 11.2226 12.1035 7.9426 32 Au 11.2226 7.9426 12.1035 33 Au 11.2284 7.9007 7.9007 34 Au 6.9148 12.1512 12.1512 35 Au 6.8872 12.2227 7.7693 36 Au 6.8872 7.7693 12.2227 37 Au 6.9926 7.8505 7.8505 38 C 14.3379 11.8745 11.8745 39 O 14.7779 12.6471 12.6471 .------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | Au | | | Au Au | | | Au O | | | Au Au Au C | | | Au AuAu Au Au | | | AuAu Au Au Au | | | Au Au Au | | | Au | | | Au Au Au AuAu | | | AuAu Au Au Au | | | Au AuAu | | | Au | | | Au Au | | .--------------Au--------------------------------. | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / |/ / *------------------------------------------------* Unit Cell: Periodic Length Points Spacing ----------------------------------------- x-axis no 20.0000 112 0.1786 y-axis no 20.0000 112 0.1786 z-axis no 20.0000 112 0.1786 Using the PBE Exchange-Correlation Functional. Spin-Paired Calculation Au-setup: name : Gold id : b12133f335f6ca0d89c4b1ccaa844e9a Z : 79 valence: 11 core : 68 charge : 0.0 file : /home/camp/askhl/setups/Au.PBE.gz cutoffs: 1.32(comp), 2.33(filt), 2.81(core), lmax=2 valence states: energy radius 6s(1) -5.728 1.323 6p(0) -0.775 1.323 5d(10) -6.891 1.323 *s 21.484 1.323 *p 26.436 1.323 *d 20.321 1.323 C-setup: name : Carbon id : 4aa54d4b901d75f77cc0ea3eec22967b Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/camp/askhl/setups/C.PBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2) -13.751 0.635 2p(2) -5.284 0.635 *s 13.461 0.635 *p 21.927 0.635 *d 0.000 0.635 O-setup: name : Oxygen id : c7d727ddbf81696289a2bba6bb064aec Z : 8 valence: 6 core : 2 charge : 0.0 file : /home/camp/askhl/setups/O.PBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -23.961 0.741 2p(4) -9.029 0.741 *s 3.251 0.741 *p 18.182 0.741 *d 0.000 0.741 Total Charge: 0.000000 Fermi Temperature: 0.010000 Mode: lcao Eigen Solver: lcao (direct) Diagonalizer: Lapack Inverse Cholesky: Lapack Poisson Solver: GaussSeidel (Mehrstellen finite-difference stencil) Interpolation: 6th Order Reference Energy: -19633809.731714 Gamma Point Calculation Using Domain Decomposition: 2 x 2 x 1 1 k-point in the Irreducible Part of the Brillouin Zone (total: 1) Linear Mixing Parameter: 0.1 Pulay Mixing with 5 Old Densities Damping of Long Wave Oscillations: 100 Convergence Criteria: Total Energy Change per Atom: 0.001 eV / atom Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 250 Bands to Converge: Occupied States Only Number of Valence Electrons: 428 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 04:56:51 -78.94120 3 5 iter: 2 04:57:13 -2.9 -78.92772 3 4 iter: 3 04:57:33 -3.2 -78.92544 2 2 iter: 4 04:57:54 -3.3 -78.92455 2 3 iter: 5 04:58:16 -3.5 -78.92489 2 3 iter: 6 04:58:35 -3.8 -78.92424 2 2 iter: 7 04:58:55 -4.0 -78.92465 2 2 ------------------------------------ Converged After 7 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -19633809.73171) ------------------------- Kinetic: -477.59664 Potential: +455.14452 External: +0.00000 XC: -57.83569 Entropy (-ST): -0.00272 Local: +1.36452 ------------------------- Free Energy: -78.92601 Zero Kelvin: -78.92465 Fermi Level: -4.35918646991 Band Eigenvalues Occupancy 0 -28.07430 2.00000 1 -14.56322 2.00000 2 -12.95271 2.00000 3 -12.00777 2.00000 4 -11.76950 2.00000 5 -11.76048 2.00000 6 -11.61064 2.00000 7 -11.52305 2.00000 8 -11.10866 2.00000 9 -10.96770 2.00000 10 -10.95885 2.00000 11 -10.90011 2.00000 12 -10.83248 2.00000 13 -10.74140 2.00000 14 -10.70599 2.00000 15 -10.69587 2.00000 16 -10.66990 2.00000 17 -10.64242 2.00000 18 -10.62979 2.00000 19 -10.46466 2.00000 20 -10.46214 2.00000 21 -10.44175 2.00000 22 -10.32955 2.00000 23 -10.27979 2.00000 24 -10.25523 2.00000 25 -10.14088 2.00000 26 -10.13383 2.00000 27 -10.12199 2.00000 28 -10.04734 2.00000 29 -10.03522 2.00000 30 -9.99164 2.00000 31 -9.98286 2.00000 32 -9.95062 2.00000 33 -9.93998 2.00000 34 -9.93719 2.00000 35 -9.90527 2.00000 36 -9.90506 2.00000 37 -9.88209 2.00000 38 -9.87860 2.00000 39 -9.86739 2.00000 40 -9.85772 2.00000 41 -9.84713 2.00000 42 -9.82947 2.00000 43 -9.76569 2.00000 44 -9.73115 2.00000 45 -9.70658 2.00000 46 -9.65076 2.00000 47 -9.63842 2.00000 48 -9.50751 2.00000 49 -9.49485 2.00000 50 -9.47767 2.00000 51 -9.46200 2.00000 52 -9.45972 2.00000 53 -9.42431 2.00000 54 -9.35624 2.00000 55 -9.25280 2.00000 56 -9.24325 2.00000 57 -9.21105 2.00000 58 -9.19568 2.00000 59 -9.18786 2.00000 60 -9.15995 2.00000 61 -9.15246 2.00000 62 -9.13151 2.00000 63 -9.12811 2.00000 64 -9.11030 2.00000 65 -9.10272 2.00000 66 -9.07555 2.00000 67 -9.07363 2.00000 68 -9.06355 2.00000 69 -9.05607 2.00000 70 -9.03969 2.00000 71 -9.01943 2.00000 72 -8.99581 2.00000 73 -8.98686 2.00000 74 -8.96901 2.00000 75 -8.96411 2.00000 76 -8.93727 2.00000 77 -8.92413 2.00000 78 -8.87463 2.00000 79 -8.85407 2.00000 80 -8.83391 2.00000 81 -8.81173 2.00000 82 -8.76010 2.00000 83 -8.73228 2.00000 84 -8.71395 2.00000 85 -8.69375 2.00000 86 -8.67152 2.00000 87 -8.65514 2.00000 88 -8.63958 2.00000 89 -8.55876 2.00000 90 -8.54310 2.00000 91 -8.51011 2.00000 92 -8.49218 2.00000 93 -8.43653 2.00000 94 -8.42634 2.00000 95 -8.40438 2.00000 96 -8.40000 2.00000 97 -8.36693 2.00000 98 -8.35965 2.00000 99 -8.31050 2.00000 100 -8.30604 2.00000 101 -8.28691 2.00000 102 -8.26912 2.00000 103 -8.24919 2.00000 104 -8.23424 2.00000 105 -8.23308 2.00000 106 -8.20575 2.00000 107 -8.17902 2.00000 108 -8.17001 2.00000 109 -8.15758 2.00000 110 -8.12168 2.00000 111 -8.09539 2.00000 112 -8.09261 2.00000 113 -8.08369 2.00000 114 -8.07778 2.00000 115 -8.07473 2.00000 116 -8.05260 2.00000 117 -8.03490 2.00000 118 -8.02434 2.00000 119 -7.99788 2.00000 120 -7.96042 2.00000 121 -7.93806 2.00000 122 -7.92041 2.00000 123 -7.91116 2.00000 124 -7.90395 2.00000 125 -7.68913 2.00000 126 -7.64290 2.00000 127 -7.59533 2.00000 128 -7.58577 2.00000 129 -7.57865 2.00000 130 -7.55460 2.00000 131 -7.55216 2.00000 132 -7.54017 2.00000 133 -7.52486 2.00000 134 -7.47543 2.00000 135 -7.47334 2.00000 136 -7.45802 2.00000 137 -7.43259 2.00000 138 -7.42170 2.00000 139 -7.39699 2.00000 140 -7.38063 2.00000 141 -7.36352 2.00000 142 -7.31967 2.00000 143 -7.30532 2.00000 144 -7.27705 2.00000 145 -7.26909 2.00000 146 -7.25949 2.00000 147 -7.25532 2.00000 148 -7.23523 2.00000 149 -7.22898 2.00000 150 -7.19252 2.00000 151 -7.16735 2.00000 152 -7.15897 2.00000 153 -7.14930 2.00000 154 -7.13553 2.00000 155 -7.13163 2.00000 156 -7.10635 2.00000 157 -7.10453 2.00000 158 -7.04991 2.00000 159 -7.03451 2.00000 160 -7.01645 2.00000 161 -7.00953 2.00000 162 -6.99361 2.00000 163 -6.98764 2.00000 164 -6.98264 2.00000 165 -6.97201 2.00000 166 -6.94603 2.00000 167 -6.94496 2.00000 168 -6.92539 2.00000 169 -6.92471 2.00000 170 -6.91417 2.00000 171 -6.91140 2.00000 172 -6.90756 2.00000 173 -6.90228 2.00000 174 -6.90019 2.00000 175 -6.88597 2.00000 176 -6.88445 2.00000 177 -6.87363 2.00000 178 -6.86665 2.00000 179 -6.86170 2.00000 180 -6.85812 2.00000 181 -6.85388 2.00000 182 -6.84170 2.00000 183 -6.83587 2.00000 184 -6.83402 2.00000 185 -6.83024 2.00000 186 -6.80051 2.00000 187 -6.78423 2.00000 188 -6.75002 2.00000 189 -6.72937 2.00000 190 -6.65098 2.00000 191 -6.63413 2.00000 192 -6.60615 2.00000 193 -6.58701 2.00000 194 -6.57530 2.00000 195 -6.56952 2.00000 196 -6.55094 2.00000 197 -6.54302 2.00000 198 -6.50211 2.00000 199 -6.45646 2.00000 200 -6.42517 2.00000 201 -6.35028 2.00000 202 -6.34681 2.00000 203 -6.33733 2.00000 204 -6.29077 2.00000 205 -5.93822 2.00000 206 -5.88883 2.00000 207 -5.73321 2.00000 208 -5.71349 2.00000 209 -5.69019 2.00000 210 -5.53943 2.00000 211 -5.16670 2.00000 212 -4.51279 2.00000 213 -4.40274 1.97464 214 -4.31563 0.02535 215 -4.23414 0.00001 216 -4.10868 0.00000 217 -4.03086 0.00000 218 -3.94642 0.00000 219 -3.77459 0.00000 220 -3.62045 0.00000 221 -3.59194 0.00000 222 -3.47022 0.00000 223 -3.05966 0.00000 224 -2.84310 0.00000 225 -2.37092 0.00000 226 -2.26037 0.00000 227 -2.12038 0.00000 228 -2.07280 0.00000 229 -1.84636 0.00000 230 -1.83971 0.00000 231 -1.53985 0.00000 232 -1.39533 0.00000 233 -1.08968 0.00000 234 -1.05064 0.00000 235 -0.51942 0.00000 236 -0.48260 0.00000 237 -0.27490 0.00000 238 -0.25071 0.00000 239 0.53122 0.00000 240 0.59072 0.00000 241 0.76129 0.00000 242 0.84563 0.00000 243 1.04010 0.00000 244 1.14488 0.00000 245 1.20589 0.00000 246 1.28156 0.00000 247 1.28782 0.00000 248 1.50737 0.00000 249 1.66467 0.00000 Total Charge: -0.000000 electrons Dipole Moment: [-0.1996272 -0.05977266 -0.05984383] Forces in eV/Ang: 0 Au -0.17919 0.05376 0.05414 1 Au -0.22235 -0.12090 -0.12093 2 Au 0.10429 0.10560 0.02045 3 Au 0.02616 0.20135 -0.11348 4 Au 0.10446 0.02030 0.10571 5 Au 0.02596 -0.11366 0.20149 6 Au -0.02258 0.04670 -0.06943 7 Au 0.08050 0.19893 -0.01374 8 Au -0.02632 -0.05514 -0.00966 9 Au 0.05996 -0.06088 0.00728 10 Au -0.13778 -0.07319 -0.00648 11 Au 0.06548 0.01627 -0.11735 12 Au 0.04131 -0.02212 0.00855 13 Au 0.11935 0.00523 -0.05563 14 Au 0.04931 -0.08110 0.01548 15 Au 0.11306 -0.00850 -0.00191 16 Au -0.04904 0.00570 0.01373 17 Au -0.17973 -0.02486 -0.07229 18 Au -0.02253 -0.06950 0.04673 19 Au -0.02637 -0.00962 -0.05512 20 Au 0.08053 -0.01369 0.19886 21 Au 0.05991 0.00720 -0.06079 22 Au 0.04925 0.01541 -0.08105 23 Au 0.11312 -0.00198 -0.00844 24 Au -0.04907 0.01375 0.00573 25 Au -0.17980 -0.07228 -0.02489 26 Au -0.13774 -0.00647 -0.07312 27 Au 0.06541 -0.11737 0.01631 28 Au 0.04123 0.00852 -0.02211 29 Au 0.11942 -0.05571 0.00527 30 Au 0.03151 -0.01248 -0.01249 31 Au 0.00452 0.10536 -0.00685 32 Au 0.00437 -0.00684 0.10524 33 Au -0.00906 -0.02301 -0.02296 34 Au -0.05628 0.06052 0.06063 35 Au -0.05779 0.03189 0.03880 36 Au -0.05776 0.03876 0.03182 37 Au -0.06210 0.02307 0.02326 38 C -0.34033 -0.51712 -0.51712 39 O 0.54033 0.52457 0.52452 Forces in eV/Ang: 0 Au -0.17919 0.05376 0.05414 1 Au -0.22235 -0.12090 -0.12093 2 Au 0.10429 0.10560 0.02045 3 Au 0.02616 0.20135 -0.11348 4 Au 0.10446 0.02030 0.10571 5 Au 0.02596 -0.11366 0.20149 6 Au -0.02258 0.04670 -0.06943 7 Au 0.08050 0.19893 -0.01374 8 Au -0.02632 -0.05514 -0.00966 9 Au 0.05996 -0.06088 0.00728 10 Au -0.13778 -0.07319 -0.00648 11 Au 0.06548 0.01627 -0.11735 12 Au 0.04131 -0.02212 0.00855 13 Au 0.11935 0.00523 -0.05563 14 Au 0.04931 -0.08110 0.01548 15 Au 0.11306 -0.00850 -0.00191 16 Au -0.04904 0.00570 0.01373 17 Au -0.17973 -0.02486 -0.07229 18 Au -0.02253 -0.06950 0.04673 19 Au -0.02637 -0.00962 -0.05512 20 Au 0.08053 -0.01369 0.19886 21 Au 0.05991 0.00720 -0.06079 22 Au 0.04925 0.01541 -0.08105 23 Au 0.11312 -0.00198 -0.00844 24 Au -0.04907 0.01375 0.00573 25 Au -0.17980 -0.07228 -0.02489 26 Au -0.13774 -0.00647 -0.07312 27 Au 0.06541 -0.11737 0.01631 28 Au 0.04123 0.00852 -0.02211 29 Au 0.11942 -0.05571 0.00527 30 Au 0.03151 -0.01248 -0.01249 31 Au 0.00452 0.10536 -0.00685 32 Au 0.00437 -0.00684 0.10524 33 Au -0.00906 -0.02301 -0.02296 34 Au -0.05628 0.06052 0.06063 35 Au -0.05779 0.03189 0.03880 36 Au -0.05776 0.03876 0.03182 37 Au -0.06210 0.02307 0.02326 38 C -0.34033 -0.51712 -0.51712 39 O 0.54033 0.52457 0.52452 Positions: 0 Au 11.0973 10.0396 10.0396 1 Au 7.1077 10.0286 10.0286 2 Au 9.0220 12.0167 10.0193 3 Au 9.1184 8.0163 10.0078 4 Au 9.0220 10.0193 12.0167 5 Au 9.1184 10.0078 8.0163 6 Au 8.9912 12.0363 14.0712 7 Au 9.1041 12.0372 5.9625 8 Au 9.0716 7.9831 14.0002 9 Au 9.1095 7.9741 5.9706 10 Au 13.1828 10.0185 12.1166 11 Au 13.1253 10.0197 8.0181 12 Au 5.0704 10.0055 12.0420 13 Au 5.1466 10.0076 8.0162 14 Au 11.0340 13.9985 10.0337 15 Au 11.0969 5.9864 10.0106 16 Au 7.0223 14.0644 9.9709 17 Au 7.1460 5.9681 10.0286 18 Au 8.9912 14.0712 12.0363 19 Au 9.0717 14.0002 7.9831 20 Au 9.1041 5.9625 12.0372 21 Au 9.1095 5.9706 7.9741 22 Au 11.0340 10.0337 13.9985 23 Au 11.0969 10.0106 5.9864 24 Au 7.0223 9.9709 14.0644 25 Au 7.1460 10.0286 5.9681 26 Au 13.1828 12.1166 10.0185 27 Au 13.1253 8.0181 10.0197 28 Au 5.0704 12.0420 10.0055 29 Au 5.1466 8.0162 10.0076 30 Au 11.1151 12.1607 12.1607 31 Au 11.2273 12.1114 7.9321 32 Au 11.2273 7.9321 12.1114 33 Au 11.2333 7.8948 7.8947 34 Au 6.9163 12.1531 12.1531 35 Au 6.8883 12.2213 7.7737 36 Au 6.8883 7.7737 12.2213 37 Au 6.9825 7.8500 7.8500 38 C 14.3393 11.8723 11.8723 39 O 14.7787 12.6520 12.6520 .------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | Au | | | Au Au | | | Au O | | | Au Au Au C | | | Au AuAu Au Au | | | AuAu Au Au Au | | | Au Au Au | | | Au | | | Au Au Au AuAu | | | AuAu Au Au Au | | | Au AuAu | | | Au | | | Au Au | | .--------------Au--------------------------------. | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / |/ / *------------------------------------------------* Unit Cell: Periodic Length Points Spacing ----------------------------------------- x-axis no 20.0000 112 0.1786 y-axis no 20.0000 112 0.1786 z-axis no 20.0000 112 0.1786 Using the PBE Exchange-Correlation Functional. Spin-Paired Calculation Au-setup: name : Gold id : b12133f335f6ca0d89c4b1ccaa844e9a Z : 79 valence: 11 core : 68 charge : 0.0 file : /home/camp/askhl/setups/Au.PBE.gz cutoffs: 1.32(comp), 2.33(filt), 2.81(core), lmax=2 valence states: energy radius 6s(1) -5.728 1.323 6p(0) -0.775 1.323 5d(10) -6.891 1.323 *s 21.484 1.323 *p 26.436 1.323 *d 20.321 1.323 C-setup: name : Carbon id : 4aa54d4b901d75f77cc0ea3eec22967b Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/camp/askhl/setups/C.PBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2) -13.751 0.635 2p(2) -5.284 0.635 *s 13.461 0.635 *p 21.927 0.635 *d 0.000 0.635 O-setup: name : Oxygen id : c7d727ddbf81696289a2bba6bb064aec Z : 8 valence: 6 core : 2 charge : 0.0 file : /home/camp/askhl/setups/O.PBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -23.961 0.741 2p(4) -9.029 0.741 *s 3.251 0.741 *p 18.182 0.741 *d 0.000 0.741 Total Charge: 0.000000 Fermi Temperature: 0.010000 Mode: lcao Eigen Solver: lcao (direct) Diagonalizer: Lapack Inverse Cholesky: Lapack Poisson Solver: GaussSeidel (Mehrstellen finite-difference stencil) Interpolation: 6th Order Reference Energy: -19633809.731714 Gamma Point Calculation Using Domain Decomposition: 2 x 2 x 1 1 k-point in the Irreducible Part of the Brillouin Zone (total: 1) Linear Mixing Parameter: 0.1 Pulay Mixing with 5 Old Densities Damping of Long Wave Oscillations: 100 Convergence Criteria: Total Energy Change per Atom: 0.001 eV / atom Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 250 Bands to Converge: Occupied States Only Number of Valence Electrons: 428 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 04:59:50 -78.95315 3 5 iter: 2 05:00:12 -3.1 -78.94814 3 3 iter: 3 05:00:31 -3.4 -78.94634 2 2 iter: 4 05:00:51 -3.5 -78.94539 2 2 iter: 5 05:01:11 -3.7 -78.94482 2 2 iter: 6 05:01:31 -4.0 -78.94549 2 2 iter: 7 05:01:50 -4.2 -78.94575 2 1 ------------------------------------ Converged After 7 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -19633809.73171) ------------------------- Kinetic: -481.68621 Potential: +458.67952 External: +0.00000 XC: -57.15565 Entropy (-ST): -0.00421 Local: +1.21869 ------------------------- Free Energy: -78.94786 Zero Kelvin: -78.94575 Fermi Level: -4.36451058903 Band Eigenvalues Occupancy 0 -27.89831 2.00000 1 -14.51918 2.00000 2 -12.93541 2.00000 3 -11.95427 2.00000 4 -11.75004 2.00000 5 -11.72953 2.00000 6 -11.58932 2.00000 7 -11.42539 2.00000 8 -11.02226 2.00000 9 -10.95312 2.00000 10 -10.93489 2.00000 11 -10.87979 2.00000 12 -10.80889 2.00000 13 -10.72935 2.00000 14 -10.69027 2.00000 15 -10.68964 2.00000 16 -10.66569 2.00000 17 -10.62164 2.00000 18 -10.61765 2.00000 19 -10.45732 2.00000 20 -10.45005 2.00000 21 -10.43739 2.00000 22 -10.31483 2.00000 23 -10.27193 2.00000 24 -10.24572 2.00000 25 -10.13786 2.00000 26 -10.12224 2.00000 27 -10.11689 2.00000 28 -10.04271 2.00000 29 -10.02486 2.00000 30 -9.98868 2.00000 31 -9.98286 2.00000 32 -9.93869 2.00000 33 -9.93400 2.00000 34 -9.92572 2.00000 35 -9.89760 2.00000 36 -9.89380 2.00000 37 -9.87352 2.00000 38 -9.86473 2.00000 39 -9.85941 2.00000 40 -9.84570 2.00000 41 -9.84010 2.00000 42 -9.82582 2.00000 43 -9.76716 2.00000 44 -9.73297 2.00000 45 -9.70973 2.00000 46 -9.63891 2.00000 47 -9.63063 2.00000 48 -9.49565 2.00000 49 -9.49121 2.00000 50 -9.47452 2.00000 51 -9.46177 2.00000 52 -9.45685 2.00000 53 -9.42284 2.00000 54 -9.35223 2.00000 55 -9.23954 2.00000 56 -9.22850 2.00000 57 -9.20694 2.00000 58 -9.19293 2.00000 59 -9.18224 2.00000 60 -9.15865 2.00000 61 -9.14652 2.00000 62 -9.12941 2.00000 63 -9.12597 2.00000 64 -9.12005 2.00000 65 -9.10255 2.00000 66 -9.08098 2.00000 67 -9.07224 2.00000 68 -9.06277 2.00000 69 -9.05327 2.00000 70 -9.03271 2.00000 71 -9.01834 2.00000 72 -8.99540 2.00000 73 -8.98288 2.00000 74 -8.96880 2.00000 75 -8.96205 2.00000 76 -8.92478 2.00000 77 -8.92221 2.00000 78 -8.86408 2.00000 79 -8.85419 2.00000 80 -8.83307 2.00000 81 -8.80683 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-0.03023 -0.00163 13 Au 0.04062 -0.00973 0.00001 14 Au -0.02418 -0.04813 0.02018 15 Au 0.04015 -0.00993 0.01361 16 Au -0.01865 0.02310 0.02821 17 Au -0.00723 -0.01123 -0.01621 18 Au -0.03362 -0.01361 0.01540 19 Au -0.02765 0.01498 -0.00296 20 Au 0.01953 0.00862 0.04389 21 Au 0.03495 0.01518 0.00048 22 Au -0.02423 0.02016 -0.04813 23 Au 0.04014 0.01359 -0.00990 24 Au -0.01867 0.02824 0.02311 25 Au -0.00725 -0.01620 -0.01124 26 Au -0.02190 -0.05591 -0.01298 27 Au -0.01269 -0.00676 0.01225 28 Au 0.03778 -0.00165 -0.03027 29 Au 0.04061 -0.00001 -0.00976 30 Au 0.02248 0.00063 0.00064 31 Au -0.00859 0.03074 0.00694 32 Au -0.00862 0.00695 0.03069 33 Au -0.00399 -0.00700 -0.00696 34 Au -0.04901 0.03112 0.03115 35 Au -0.02618 0.01200 0.00573 36 Au -0.02617 0.00571 0.01199 37 Au -0.00115 -0.00983 -0.00979 38 C -0.06053 0.02221 0.02220 39 O 0.20936 -0.02975 -0.02968 Forces in eV/Ang: 0 Au -0.07155 -0.01289 -0.01283 1 Au -0.02426 -0.01249 -0.01246 2 Au 0.02256 0.01182 -0.00314 3 Au -0.01395 0.05659 0.01114 4 Au 0.02258 -0.00321 0.01186 5 Au -0.01399 0.01108 0.05663 6 Au -0.03361 0.01539 -0.01358 7 Au 0.01947 0.04392 0.00861 8 Au -0.02759 -0.00295 0.01497 9 Au 0.03494 0.00045 0.01521 10 Au -0.02194 -0.01301 -0.05593 11 Au -0.01269 0.01223 -0.00671 12 Au 0.03780 -0.03023 -0.00163 13 Au 0.04062 -0.00973 0.00001 14 Au -0.02418 -0.04813 0.02018 15 Au 0.04015 -0.00993 0.01361 16 Au -0.01865 0.02310 0.02821 17 Au -0.00723 -0.01123 -0.01621 18 Au -0.03362 -0.01361 0.01540 19 Au -0.02765 0.01498 -0.00296 20 Au 0.01953 0.00862 0.04389 21 Au 0.03495 0.01518 0.00048 22 Au -0.02423 0.02016 -0.04813 23 Au 0.04014 0.01359 -0.00990 24 Au -0.01867 0.02824 0.02311 25 Au -0.00725 -0.01620 -0.01124 26 Au -0.02190 -0.05591 -0.01298 27 Au -0.01269 -0.00676 0.01225 28 Au 0.03778 -0.00165 -0.03027 29 Au 0.04061 -0.00001 -0.00976 30 Au 0.02248 0.00063 0.00064 31 Au -0.00859 0.03074 0.00694 32 Au -0.00862 0.00695 0.03069 33 Au -0.00399 -0.00700 -0.00696 34 Au -0.04901 0.03112 0.03115 35 Au -0.02618 0.01200 0.00573 36 Au -0.02617 0.00571 0.01199 37 Au -0.00115 -0.00983 -0.00979 38 C -0.06053 0.02221 0.02220 39 O 0.20936 -0.02975 -0.02968 Positions: 0 Au 11.0937 10.0380 10.0379 1 Au 7.1068 10.0274 10.0274 2 Au 9.0222 12.0168 10.0194 3 Au 9.1179 8.0173 10.0081 4 Au 9.0222 10.0194 12.0168 5 Au 9.1179 10.0082 8.0173 6 Au 8.9930 12.0371 14.0696 7 Au 9.1040 12.0360 5.9640 8 Au 9.0719 7.9838 14.0022 9 Au 9.1107 7.9749 5.9714 10 Au 13.1795 10.0152 12.1118 11 Au 13.1249 10.0188 8.0171 12 Au 5.0708 10.0045 12.0410 13 Au 5.1458 10.0069 8.0154 14 Au 11.0336 13.9985 10.0339 15 Au 11.0985 5.9871 10.0102 16 Au 7.0227 14.0643 9.9722 17 Au 7.1453 5.9682 10.0272 18 Au 8.9930 14.0696 12.0371 19 Au 9.0719 14.0022 7.9838 20 Au 9.1040 5.9640 12.0360 21 Au 9.1107 5.9714 7.9749 22 Au 11.0336 10.0339 13.9985 23 Au 11.0985 10.0102 5.9871 24 Au 7.0227 9.9722 14.0643 25 Au 7.1453 10.0272 5.9682 26 Au 13.1795 12.1118 10.0152 27 Au 13.1249 8.0172 10.0188 28 Au 5.0708 12.0410 10.0046 29 Au 5.1458 8.0154 10.0070 30 Au 11.1196 12.1624 12.1624 31 Au 11.2291 12.1153 7.9279 32 Au 11.2291 7.9279 12.1153 33 Au 11.2347 7.8935 7.8935 34 Au 6.9136 12.1552 12.1552 35 Au 6.8886 12.2219 7.7736 36 Au 6.8886 7.7736 12.2219 37 Au 6.9804 7.8487 7.8487 38 C 14.3321 11.8809 11.8809 39 O 14.7857 12.6546 12.6546 .------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | Au | | | Au Au | | | Au Au O | | | Au Au C | | | Au AuAu Au Au | | | AuAu Au Au Au | | | Au Au Au | | | Au | | | Au Au Au AuAu | | | AuAu Au Au Au | | | Au AuAu | | | Au | | | Au Au | | .--------------Au--------------------------------. | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / |/ / *------------------------------------------------* Unit Cell: Periodic Length Points Spacing ----------------------------------------- x-axis no 20.0000 112 0.1786 y-axis no 20.0000 112 0.1786 z-axis no 20.0000 112 0.1786 Using the PBE Exchange-Correlation Functional. Spin-Paired Calculation Au-setup: name : Gold id : b12133f335f6ca0d89c4b1ccaa844e9a Z : 79 valence: 11 core : 68 charge : 0.0 file : /home/camp/askhl/setups/Au.PBE.gz cutoffs: 1.32(comp), 2.33(filt), 2.81(core), lmax=2 valence states: energy radius 6s(1) -5.728 1.323 6p(0) -0.775 1.323 5d(10) -6.891 1.323 *s 21.484 1.323 *p 26.436 1.323 *d 20.321 1.323 C-setup: name : Carbon id : 4aa54d4b901d75f77cc0ea3eec22967b Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/camp/askhl/setups/C.PBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2) -13.751 0.635 2p(2) -5.284 0.635 *s 13.461 0.635 *p 21.927 0.635 *d 0.000 0.635 O-setup: name : Oxygen id : c7d727ddbf81696289a2bba6bb064aec Z : 8 valence: 6 core : 2 charge : 0.0 file : /home/camp/askhl/setups/O.PBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -23.961 0.741 2p(4) -9.029 0.741 *s 3.251 0.741 *p 18.182 0.741 *d 0.000 0.741 Total Charge: 0.000000 Fermi Temperature: 0.010000 Mode: lcao Eigen Solver: lcao (direct) Diagonalizer: Lapack Inverse Cholesky: Lapack Poisson Solver: GaussSeidel (Mehrstellen finite-difference stencil) Interpolation: 6th Order Reference Energy: -19633809.731714 Gamma Point Calculation Using Domain Decomposition: 2 x 2 x 1 1 k-point in the Irreducible Part of the Brillouin Zone (total: 1) Linear Mixing Parameter: 0.1 Pulay Mixing with 5 Old Densities Damping of Long Wave Oscillations: 100 Convergence Criteria: Total Energy Change per Atom: 0.001 eV / atom Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 250 Bands to Converge: Occupied States Only Number of Valence Electrons: 428 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 05:02:44 -78.94950 3 5 iter: 2 05:03:04 -3.6 -78.94649 3 2 iter: 3 05:03:24 -3.9 -78.94687 2 2 iter: 4 05:03:44 -4.0 -78.94727 2 2 ------------------------------------ Converged After 4 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -19633809.73171) ------------------------- Kinetic: -481.63489 Potential: +458.57059 External: +0.00000 XC: -57.13629 Entropy (-ST): -0.00429 Local: +1.25546 ------------------------- Free Energy: -78.94942 Zero Kelvin: -78.94727 Fermi Level: -4.36275301038 Band Eigenvalues Occupancy 0 -27.95647 2.00000 1 -14.51099 2.00000 2 -12.93223 2.00000 3 -11.96629 2.00000 4 -11.74643 2.00000 5 -11.72532 2.00000 6 -11.58788 2.00000 7 -11.43346 2.00000 8 -11.04536 2.00000 9 -10.95337 2.00000 10 -10.93127 2.00000 11 -10.87908 2.00000 12 -10.80476 2.00000 13 -10.72706 2.00000 14 -10.68877 2.00000 15 -10.68799 2.00000 16 -10.66321 2.00000 17 -10.62178 2.00000 18 -10.61869 2.00000 19 -10.45464 2.00000 20 -10.44592 2.00000 21 -10.43486 2.00000 22 -10.31114 2.00000 23 -10.27040 2.00000 24 -10.24463 2.00000 25 -10.13381 2.00000 26 -10.11927 2.00000 27 -10.11364 2.00000 28 -10.04049 2.00000 29 -10.02364 2.00000 30 -9.98737 2.00000 31 -9.98259 2.00000 32 -9.93738 2.00000 33 -9.93319 2.00000 34 -9.92423 2.00000 35 -9.89624 2.00000 36 -9.89214 2.00000 37 -9.87191 2.00000 38 -9.86409 2.00000 39 -9.85926 2.00000 40 -9.84458 2.00000 41 -9.83974 2.00000 42 -9.82456 2.00000 43 -9.76754 2.00000 44 -9.73334 2.00000 45 -9.71179 2.00000 46 -9.63806 2.00000 47 -9.63170 2.00000 48 -9.49439 2.00000 49 -9.49059 2.00000 50 -9.47512 2.00000 51 -9.46215 2.00000 52 -9.45621 2.00000 53 -9.42393 2.00000 54 -9.35313 2.00000 55 -9.23925 2.00000 56 -9.22707 2.00000 57 -9.20741 2.00000 58 -9.19108 2.00000 59 -9.18139 2.00000 60 -9.16004 2.00000 61 -9.14565 2.00000 62 -9.12965 2.00000 63 -9.12684 2.00000 64 -9.12175 2.00000 65 -9.10190 2.00000 66 -9.08220 2.00000 67 -9.07186 2.00000 68 -9.06575 2.00000 69 -9.05396 2.00000 70 -9.03131 2.00000 71 -9.01830 2.00000 72 -8.99530 2.00000 73 -8.98202 2.00000 74 -8.96966 2.00000 75 -8.96426 2.00000 76 -8.92497 2.00000 77 -8.92227 2.00000 78 -8.86399 2.00000 79 -8.85438 2.00000 80 -8.83328 2.00000 81 -8.80679 2.00000 82 -8.73962 2.00000 83 -8.72002 2.00000 84 -8.69606 2.00000 85 -8.68034 2.00000 86 -8.66579 2.00000 87 -8.65295 2.00000 88 -8.63925 2.00000 89 -8.55345 2.00000 90 -8.54232 2.00000 91 -8.50658 2.00000 92 -8.49642 2.00000 93 -8.43511 2.00000 94 -8.41250 2.00000 95 -8.39401 2.00000 96 -8.39039 2.00000 97 -8.34984 2.00000 98 -8.34620 2.00000 99 -8.30402 2.00000 100 -8.30113 2.00000 101 -8.27838 2.00000 102 -8.25846 2.00000 103 -8.24554 2.00000 104 -8.23566 2.00000 105 -8.22662 2.00000 106 -8.20463 2.00000 107 -8.18626 2.00000 108 -8.17902 2.00000 109 -8.15833 2.00000 110 -8.11611 2.00000 111 -8.09664 2.00000 112 -8.09152 2.00000 113 -8.07759 2.00000 114 -8.06936 2.00000 115 -8.06818 2.00000 116 -8.04597 2.00000 117 -8.03052 2.00000 118 -8.02025 2.00000 119 -8.00303 2.00000 120 -7.95758 2.00000 121 -7.93232 2.00000 122 -7.92578 2.00000 123 -7.91396 2.00000 124 -7.90257 2.00000 125 -7.68050 2.00000 126 -7.63320 2.00000 127 -7.59225 2.00000 128 -7.57462 2.00000 129 -7.56838 2.00000 130 -7.55096 2.00000 131 -7.55038 2.00000 132 -7.53057 2.00000 133 -7.51994 2.00000 134 -7.47367 2.00000 135 -7.47331 2.00000 136 -7.45708 2.00000 137 -7.43955 2.00000 138 -7.42073 2.00000 139 -7.39528 2.00000 140 -7.38529 2.00000 141 -7.36373 2.00000 142 -7.32036 2.00000 143 -7.30519 2.00000 144 -7.27453 2.00000 145 -7.26716 2.00000 146 -7.26058 2.00000 147 -7.25273 2.00000 148 -7.23514 2.00000 149 -7.22000 2.00000 150 -7.19608 2.00000 151 -7.16759 2.00000 152 -7.15729 2.00000 153 -7.14680 2.00000 154 -7.14024 2.00000 155 -7.13778 2.00000 156 -7.10466 2.00000 157 -7.10380 2.00000 158 -7.04851 2.00000 159 -7.03603 2.00000 160 -7.00893 2.00000 161 -7.00405 2.00000 162 -6.99119 2.00000 163 -6.98499 2.00000 164 -6.98228 2.00000 165 -6.96939 2.00000 166 -6.94529 2.00000 167 -6.94390 2.00000 168 -6.93005 2.00000 169 -6.92890 2.00000 170 -6.91529 2.00000 171 -6.91490 2.00000 172 -6.91121 2.00000 173 -6.90732 2.00000 174 -6.90387 2.00000 175 -6.88889 2.00000 176 -6.88672 2.00000 177 -6.87676 2.00000 178 -6.87144 2.00000 179 -6.86612 2.00000 180 -6.86159 2.00000 181 -6.85534 2.00000 182 -6.85040 2.00000 183 -6.84384 2.00000 184 -6.83922 2.00000 185 -6.83850 2.00000 186 -6.80742 2.00000 187 -6.79388 2.00000 188 -6.75539 2.00000 189 -6.73455 2.00000 190 -6.64870 2.00000 191 -6.63214 2.00000 192 -6.61180 2.00000 193 -6.59022 2.00000 194 -6.57670 2.00000 195 -6.56679 2.00000 196 -6.55136 2.00000 197 -6.54643 2.00000 198 -6.50357 2.00000 199 -6.46126 2.00000 200 -6.43371 2.00000 201 -6.35055 2.00000 202 -6.35012 2.00000 203 -6.34239 2.00000 204 -6.29793 2.00000 205 -5.93194 2.00000 206 -5.88987 2.00000 207 -5.73773 2.00000 208 -5.72552 2.00000 209 -5.69343 2.00000 210 -5.55047 2.00000 211 -5.16849 2.00000 212 -4.50307 2.00000 213 -4.40050 1.95515 214 -4.32500 0.04485 215 -4.23641 0.00001 216 -4.10359 0.00000 217 -4.04163 0.00000 218 -3.95517 0.00000 219 -3.78608 0.00000 220 -3.63587 0.00000 221 -3.60502 0.00000 222 -3.47695 0.00000 223 -3.05986 0.00000 224 -2.84713 0.00000 225 -2.36590 0.00000 226 -2.26594 0.00000 227 -2.12596 0.00000 228 -2.09326 0.00000 229 -1.85778 0.00000 230 -1.84750 0.00000 231 -1.55121 0.00000 232 -1.40603 0.00000 233 -1.10755 0.00000 234 -1.04929 0.00000 235 -0.50895 0.00000 236 -0.49263 0.00000 237 -0.27188 0.00000 238 -0.25388 0.00000 239 0.54670 0.00000 240 0.60776 0.00000 241 0.76144 0.00000 242 0.83906 0.00000 243 1.03722 0.00000 244 1.13661 0.00000 245 1.21158 0.00000 246 1.28014 0.00000 247 1.30196 0.00000 248 1.49815 0.00000 249 1.66785 0.00000 Total Charge: 0.000000 electrons Dipole Moment: [-0.21800389 -0.07050768 -0.0705106 ] Forces in eV/Ang: 0 Au -0.05693 -0.00429 -0.00421 1 Au -0.02547 -0.00851 -0.00854 2 Au 0.02598 0.01533 0.00041 3 Au -0.00615 0.04983 0.00056 4 Au 0.02604 0.00037 0.01536 5 Au -0.00619 0.00051 0.04985 6 Au -0.03988 0.00952 -0.02067 7 Au 0.02417 0.05556 0.01091 8 Au -0.03146 -0.00707 0.00601 9 Au 0.03378 -0.00401 0.02267 10 Au -0.02834 0.00180 -0.03284 11 Au -0.00172 0.02086 -0.00945 12 Au 0.03858 -0.02862 -0.00012 13 Au 0.04439 -0.01000 0.00001 14 Au -0.01444 -0.06206 0.01560 15 Au 0.03909 -0.00858 0.01646 16 Au -0.01903 0.02273 0.02648 17 Au -0.01352 0.00075 -0.01670 18 Au -0.03989 -0.02068 0.00952 19 Au -0.03154 0.00604 -0.00709 20 Au 0.02422 0.01096 0.05555 21 Au 0.03377 0.02269 -0.00401 22 Au -0.01446 0.01558 -0.06209 23 Au 0.03914 0.01642 -0.00865 24 Au -0.01903 0.02652 0.02274 25 Au -0.01355 -0.01667 0.00072 26 Au -0.02829 -0.03283 0.00186 27 Au -0.00177 -0.00940 0.02089 28 Au 0.03858 -0.00013 -0.02867 29 Au 0.04440 0.00003 -0.01005 30 Au 0.00740 -0.01535 -0.01533 31 Au -0.00320 0.02759 0.02139 32 Au -0.00323 0.02144 0.02755 33 Au -0.01718 -0.00661 -0.00661 34 Au -0.04003 0.02869 0.02869 35 Au -0.02913 0.00944 0.01419 36 Au -0.02911 0.01416 0.00944 37 Au 0.00341 -0.00529 -0.00529 38 C -0.13842 -0.12809 -0.12812 39 O 0.24070 0.08429 0.08424 Forces in eV/Ang: 0 Au -0.05693 -0.00429 -0.00421 1 Au -0.02547 -0.00851 -0.00854 2 Au 0.02598 0.01533 0.00041 3 Au -0.00615 0.04983 0.00056 4 Au 0.02604 0.00037 0.01536 5 Au -0.00619 0.00051 0.04985 6 Au -0.03988 0.00952 -0.02067 7 Au 0.02417 0.05556 0.01091 8 Au -0.03146 -0.00707 0.00601 9 Au 0.03378 -0.00401 0.02267 10 Au -0.02834 0.00180 -0.03284 11 Au -0.00172 0.02086 -0.00945 12 Au 0.03858 -0.02862 -0.00012 13 Au 0.04439 -0.01000 0.00001 14 Au -0.01444 -0.06206 0.01560 15 Au 0.03909 -0.00858 0.01646 16 Au -0.01903 0.02273 0.02648 17 Au -0.01352 0.00075 -0.01670 18 Au -0.03989 -0.02068 0.00952 19 Au -0.03154 0.00604 -0.00709 20 Au 0.02422 0.01096 0.05555 21 Au 0.03377 0.02269 -0.00401 22 Au -0.01446 0.01558 -0.06209 23 Au 0.03914 0.01642 -0.00865 24 Au -0.01903 0.02652 0.02274 25 Au -0.01355 -0.01667 0.00072 26 Au -0.02829 -0.03283 0.00186 27 Au -0.00177 -0.00940 0.02089 28 Au 0.03858 -0.00013 -0.02867 29 Au 0.04440 0.00003 -0.01005 30 Au 0.00740 -0.01535 -0.01533 31 Au -0.00320 0.02759 0.02139 32 Au -0.00323 0.02144 0.02755 33 Au -0.01718 -0.00661 -0.00661 34 Au -0.04003 0.02869 0.02869 35 Au -0.02913 0.00944 0.01419 36 Au -0.02911 0.01416 0.00944 37 Au 0.00341 -0.00529 -0.00529 38 C -0.13842 -0.12809 -0.12812 39 O 0.24070 0.08429 0.08424 Positions: 0 Au 11.0863 10.0361 10.0361 1 Au 7.1044 10.0255 10.0255 2 Au 9.0208 12.0181 10.0202 3 Au 9.1176 8.0200 10.0090 4 Au 9.0208 10.0202 12.0181 5 Au 9.1176 10.0090 8.0200 6 Au 8.9939 12.0397 14.0673 7 Au 9.1048 12.0347 5.9675 8 Au 9.0717 7.9851 14.0065 9 Au 9.1144 7.9759 5.9735 10 Au 13.1722 10.0081 12.1027 11 Au 13.1249 10.0178 8.0153 12 Au 5.0720 10.0021 12.0394 13 Au 5.1463 10.0065 8.0136 14 Au 11.0313 13.9972 10.0352 15 Au 11.1029 5.9890 10.0099 16 Au 7.0219 14.0657 9.9745 17 Au 7.1445 5.9684 10.0243 18 Au 8.9939 14.0673 12.0397 19 Au 9.0718 14.0065 7.9851 20 Au 9.1048 5.9675 12.0347 21 Au 9.1144 5.9735 7.9759 22 Au 11.0313 10.0352 13.9972 23 Au 11.1029 10.0099 5.9890 24 Au 7.0219 9.9745 14.0657 25 Au 7.1445 10.0243 5.9684 26 Au 13.1722 12.1027 10.0081 27 Au 13.1249 8.0153 10.0178 28 Au 5.0720 12.0394 10.0021 29 Au 5.1463 8.0136 10.0065 30 Au 11.1274 12.1645 12.1645 31 Au 11.2320 12.1233 7.9210 32 Au 11.2320 7.9210 12.1233 33 Au 11.2367 7.8926 7.8926 34 Au 6.9072 12.1597 12.1597 35 Au 6.8883 12.2246 7.7729 36 Au 6.8883 7.7729 12.2246 37 Au 6.9783 7.8464 7.8464 38 C 14.3282 11.8834 11.8833 39 O 14.8005 12.6511 12.6511 .------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | Au | | | Au Au | | | Au Au O | | | Au Au C | | | Au AuAu Au Au | | | AuAu Au Au Au | | | Au Au Au | | | Au | | | Au Au Au AuAu | | | AuAu Au Au Au | | | Au AuAu | | | Au | | | Au Au | | .--------------Au--------------------------------. | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / |/ / *------------------------------------------------* Unit Cell: Periodic Length Points Spacing ----------------------------------------- x-axis no 20.0000 112 0.1786 y-axis no 20.0000 112 0.1786 z-axis no 20.0000 112 0.1786 Using the PBE Exchange-Correlation Functional. Spin-Paired Calculation Au-setup: name : Gold id : b12133f335f6ca0d89c4b1ccaa844e9a Z : 79 valence: 11 core : 68 charge : 0.0 file : /home/camp/askhl/setups/Au.PBE.gz cutoffs: 1.32(comp), 2.33(filt), 2.81(core), lmax=2 valence states: energy radius 6s(1) -5.728 1.323 6p(0) -0.775 1.323 5d(10) -6.891 1.323 *s 21.484 1.323 *p 26.436 1.323 *d 20.321 1.323 C-setup: name : Carbon id : 4aa54d4b901d75f77cc0ea3eec22967b Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/camp/askhl/setups/C.PBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2) -13.751 0.635 2p(2) -5.284 0.635 *s 13.461 0.635 *p 21.927 0.635 *d 0.000 0.635 O-setup: name : Oxygen id : c7d727ddbf81696289a2bba6bb064aec Z : 8 valence: 6 core : 2 charge : 0.0 file : /home/camp/askhl/setups/O.PBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -23.961 0.741 2p(4) -9.029 0.741 *s 3.251 0.741 *p 18.182 0.741 *d 0.000 0.741 Total Charge: 0.000000 Fermi Temperature: 0.010000 Mode: lcao Eigen Solver: lcao (direct) Diagonalizer: Lapack Inverse Cholesky: Lapack Poisson Solver: GaussSeidel (Mehrstellen finite-difference stencil) Interpolation: 6th Order Reference Energy: -19633809.731714 Gamma Point Calculation Using Domain Decomposition: 2 x 2 x 1 1 k-point in the Irreducible Part of the Brillouin Zone (total: 1) Linear Mixing Parameter: 0.1 Pulay Mixing with 5 Old Densities Damping of Long Wave Oscillations: 100 Convergence Criteria: Total Energy Change per Atom: 0.001 eV / atom Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 250 Bands to Converge: Occupied States Only Number of Valence Electrons: 428 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 05:04:38 -78.95330 2 5 iter: 2 05:04:58 -3.5 -78.95046 2 2 iter: 3 05:05:18 -3.8 -78.95049 2 2 iter: 4 05:05:38 -4.0 -78.95110 2 2 iter: 5 05:05:58 -4.1 -78.95170 2 2 ------------------------------------ Converged After 5 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -19633809.73171) ------------------------- Kinetic: -482.93340 Potential: +459.73700 External: +0.00000 XC: -57.01586 Entropy (-ST): -0.00418 Local: +1.26265 ------------------------- Free Energy: -78.95379 Zero Kelvin: -78.95170 Fermi Level: -4.3593462763 Band Eigenvalues Occupancy 0 -27.98094 2.00000 1 -14.49436 2.00000 2 -12.92575 2.00000 3 -11.96795 2.00000 4 -11.73938 2.00000 5 -11.71539 2.00000 6 -11.58010 2.00000 7 -11.42557 2.00000 8 -11.05485 2.00000 9 -10.95342 2.00000 10 -10.92389 2.00000 11 -10.87384 2.00000 12 -10.79560 2.00000 13 -10.72244 2.00000 14 -10.68490 2.00000 15 -10.68388 2.00000 16 -10.65778 2.00000 17 -10.62043 2.00000 18 -10.61781 2.00000 19 -10.45098 2.00000 20 -10.43799 2.00000 21 -10.42974 2.00000 22 -10.30461 2.00000 23 -10.26723 2.00000 24 -10.24296 2.00000 25 -10.12718 2.00000 26 -10.11321 2.00000 27 -10.10609 2.00000 28 -10.03866 2.00000 29 -10.02171 2.00000 30 -9.98665 2.00000 31 -9.98310 2.00000 32 -9.93392 2.00000 33 -9.93197 2.00000 34 -9.92103 2.00000 35 -9.89319 2.00000 36 -9.88683 2.00000 37 -9.86750 2.00000 38 -9.86245 2.00000 39 -9.85956 2.00000 40 -9.84213 2.00000 41 -9.83788 2.00000 42 -9.82246 2.00000 43 -9.76863 2.00000 44 -9.73468 2.00000 45 -9.71421 2.00000 46 -9.63550 2.00000 47 -9.63434 2.00000 48 -9.49182 2.00000 49 -9.48948 2.00000 50 -9.47564 2.00000 51 -9.46556 2.00000 52 -9.45626 2.00000 53 -9.42710 2.00000 54 -9.35357 2.00000 55 -9.23890 2.00000 56 -9.22514 2.00000 57 -9.20934 2.00000 58 -9.18938 2.00000 59 -9.18003 2.00000 60 -9.16316 2.00000 61 -9.14458 2.00000 62 -9.13078 2.00000 63 -9.12846 2.00000 64 -9.12489 2.00000 65 -9.09957 2.00000 66 -9.08565 2.00000 67 -9.07421 2.00000 68 -9.07033 2.00000 69 -9.05597 2.00000 70 -9.02824 2.00000 71 -9.01762 2.00000 72 -8.99495 2.00000 73 -8.97983 2.00000 74 -8.97169 2.00000 75 -8.96839 2.00000 76 -8.92395 2.00000 77 -8.92109 2.00000 78 -8.86425 2.00000 79 -8.85476 2.00000 80 -8.83226 2.00000 81 -8.80774 2.00000 82 -8.73724 2.00000 83 -8.72087 2.00000 84 -8.69390 2.00000 85 -8.67607 2.00000 86 -8.66437 2.00000 87 -8.64909 2.00000 88 -8.63703 2.00000 89 -8.55391 2.00000 90 -8.54331 2.00000 91 -8.50548 2.00000 92 -8.49544 2.00000 93 -8.43273 2.00000 94 -8.40937 2.00000 95 -8.38702 2.00000 96 -8.38602 2.00000 97 -8.34315 2.00000 98 -8.34040 2.00000 99 -8.30076 2.00000 100 -8.29574 2.00000 101 -8.27568 2.00000 102 -8.25069 2.00000 103 -8.24399 2.00000 104 -8.23316 2.00000 105 -8.22331 2.00000 106 -8.20342 2.00000 107 -8.18406 2.00000 108 -8.17934 2.00000 109 -8.15593 2.00000 110 -8.11311 2.00000 111 -8.09412 2.00000 112 -8.08968 2.00000 113 -8.07459 2.00000 114 -8.06132 2.00000 115 -8.05925 2.00000 116 -8.04250 2.00000 117 -8.02763 2.00000 118 -8.01889 2.00000 119 -8.00088 2.00000 120 -7.95092 2.00000 121 -7.92826 2.00000 122 -7.92183 2.00000 123 -7.91457 2.00000 124 -7.90027 2.00000 125 -7.67803 2.00000 126 -7.62482 2.00000 127 -7.58832 2.00000 128 -7.57112 2.00000 129 -7.56388 2.00000 130 -7.54889 2.00000 131 -7.54771 2.00000 132 -7.52820 2.00000 133 -7.51813 2.00000 134 -7.47420 2.00000 135 -7.47391 2.00000 136 -7.45648 2.00000 137 -7.44006 2.00000 138 -7.42168 2.00000 139 -7.39313 2.00000 140 -7.38409 2.00000 141 -7.36104 2.00000 142 -7.31957 2.00000 143 -7.30534 2.00000 144 -7.27365 2.00000 145 -7.26430 2.00000 146 -7.25981 2.00000 147 -7.24922 2.00000 148 -7.23678 2.00000 149 -7.21606 2.00000 150 -7.19663 2.00000 151 -7.16726 2.00000 152 -7.15566 2.00000 153 -7.14603 2.00000 154 -7.14171 2.00000 155 -7.13651 2.00000 156 -7.10319 2.00000 157 -7.10222 2.00000 158 -7.04542 2.00000 159 -7.03633 2.00000 160 -7.00815 2.00000 161 -7.00196 2.00000 162 -6.99031 2.00000 163 -6.98405 2.00000 164 -6.98147 2.00000 165 -6.96944 2.00000 166 -6.94480 2.00000 167 -6.94273 2.00000 168 -6.93128 2.00000 169 -6.92795 2.00000 170 -6.91549 2.00000 171 -6.91447 2.00000 172 -6.91238 2.00000 173 -6.90804 2.00000 174 -6.90507 2.00000 175 -6.88959 2.00000 176 -6.88702 2.00000 177 -6.87668 2.00000 178 -6.87127 2.00000 179 -6.86706 2.00000 180 -6.86226 2.00000 181 -6.85448 2.00000 182 -6.85131 2.00000 183 -6.84550 2.00000 184 -6.84071 2.00000 185 -6.83831 2.00000 186 -6.80669 2.00000 187 -6.79777 2.00000 188 -6.75774 2.00000 189 -6.73581 2.00000 190 -6.64629 2.00000 191 -6.62926 2.00000 192 -6.60989 2.00000 193 -6.58756 2.00000 194 -6.57454 2.00000 195 -6.56259 2.00000 196 -6.55023 2.00000 197 -6.54847 2.00000 198 -6.50159 2.00000 199 -6.46066 2.00000 200 -6.43493 2.00000 201 -6.34680 2.00000 202 -6.34655 2.00000 203 -6.33953 2.00000 204 -6.30127 2.00000 205 -5.93329 2.00000 206 -5.89132 2.00000 207 -5.73863 2.00000 208 -5.72421 2.00000 209 -5.69330 2.00000 210 -5.55804 2.00000 211 -5.16798 2.00000 212 -4.49462 2.00000 213 -4.39743 1.95661 214 -4.32126 0.04338 215 -4.23507 0.00001 216 -4.10247 0.00000 217 -4.04181 0.00000 218 -3.95467 0.00000 219 -3.79198 0.00000 220 -3.64082 0.00000 221 -3.60924 0.00000 222 -3.48081 0.00000 223 -3.05532 0.00000 224 -2.84433 0.00000 225 -2.36194 0.00000 226 -2.26783 0.00000 227 -2.12282 0.00000 228 -2.09351 0.00000 229 -1.86325 0.00000 230 -1.84765 0.00000 231 -1.55420 0.00000 232 -1.40286 0.00000 233 -1.11076 0.00000 234 -1.05486 0.00000 235 -0.50123 0.00000 236 -0.48929 0.00000 237 -0.26905 0.00000 238 -0.24784 0.00000 239 0.55052 0.00000 240 0.61457 0.00000 241 0.76384 0.00000 242 0.83167 0.00000 243 1.03478 0.00000 244 1.13518 0.00000 245 1.21032 0.00000 246 1.28573 0.00000 247 1.31175 0.00000 248 1.50766 0.00000 249 1.66904 0.00000 Total Charge: 0.000000 electrons Dipole Moment: [-0.21418836 -0.06654649 -0.06651767] Forces in eV/Ang: 0 Au 0.00042 -0.00024 -0.00020 1 Au 0.01063 0.02475 0.02474 2 Au 0.00404 -0.00055 0.00467 3 Au -0.00994 -0.00223 0.01565 4 Au 0.00406 0.00465 -0.00054 5 Au -0.00996 0.01562 -0.00224 6 Au -0.04682 -0.00263 -0.01777 7 Au 0.01469 0.04789 0.01083 8 Au -0.04531 -0.01082 -0.00663 9 Au 0.01598 0.00771 0.01551 10 Au 0.02137 0.06741 -0.02731 11 Au -0.00731 0.02278 0.00883 12 Au 0.04045 -0.01690 0.00947 13 Au 0.03833 -0.00871 -0.00432 14 Au -0.00771 -0.05627 0.01545 15 Au 0.01597 -0.00891 0.02837 16 Au -0.01662 0.01891 0.02412 17 Au 0.00743 0.00047 0.00042 18 Au -0.04682 -0.01777 -0.00262 19 Au -0.04539 -0.00661 -0.01086 20 Au 0.01476 0.01089 0.04790 21 Au 0.01599 0.01556 0.00768 22 Au -0.00773 0.01543 -0.05628 23 Au 0.01599 0.02834 -0.00897 24 Au -0.01662 0.02417 0.01892 25 Au 0.00740 0.00046 0.00044 26 Au 0.02142 -0.02729 0.06748 27 Au -0.00734 0.00888 0.02281 28 Au 0.04045 0.00946 -0.01696 29 Au 0.03833 -0.00427 -0.00877 30 Au -0.02072 -0.02120 -0.02118 31 Au -0.02015 -0.01192 0.03532 32 Au -0.02016 0.03537 -0.01193 33 Au -0.01808 0.00051 0.00049 34 Au -0.02647 0.00710 0.00710 35 Au -0.02148 -0.00182 0.01135 36 Au -0.02146 0.01136 -0.00180 37 Au 0.02579 -0.00863 -0.00868 38 C -0.17235 -0.21327 -0.21330 39 O 0.25179 0.07754 0.07750 Forces in eV/Ang: 0 Au 0.00042 -0.00024 -0.00020 1 Au 0.01063 0.02475 0.02474 2 Au 0.00404 -0.00055 0.00467 3 Au -0.00994 -0.00223 0.01565 4 Au 0.00406 0.00465 -0.00054 5 Au -0.00996 0.01562 -0.00224 6 Au -0.04682 -0.00263 -0.01777 7 Au 0.01469 0.04789 0.01083 8 Au -0.04531 -0.01082 -0.00663 9 Au 0.01598 0.00771 0.01551 10 Au 0.02137 0.06741 -0.02731 11 Au -0.00731 0.02278 0.00883 12 Au 0.04045 -0.01690 0.00947 13 Au 0.03833 -0.00871 -0.00432 14 Au -0.00771 -0.05627 0.01545 15 Au 0.01597 -0.00891 0.02837 16 Au -0.01662 0.01891 0.02412 17 Au 0.00743 0.00047 0.00042 18 Au -0.04682 -0.01777 -0.00262 19 Au -0.04539 -0.00661 -0.01086 20 Au 0.01476 0.01089 0.04790 21 Au 0.01599 0.01556 0.00768 22 Au -0.00773 0.01543 -0.05628 23 Au 0.01599 0.02834 -0.00897 24 Au -0.01662 0.02417 0.01892 25 Au 0.00740 0.00046 0.00044 26 Au 0.02142 -0.02729 0.06748 27 Au -0.00734 0.00888 0.02281 28 Au 0.04045 0.00946 -0.01696 29 Au 0.03833 -0.00427 -0.00877 30 Au -0.02072 -0.02120 -0.02118 31 Au -0.02015 -0.01192 0.03532 32 Au -0.02016 0.03537 -0.01193 33 Au -0.01808 0.00051 0.00049 34 Au -0.02647 0.00710 0.00710 35 Au -0.02148 -0.00182 0.01135 36 Au -0.02146 0.01136 -0.00180 37 Au 0.02579 -0.00863 -0.00868 38 C -0.17235 -0.21327 -0.21330 39 O 0.25179 0.07754 0.07750 Positions: 0 Au 11.0762 10.0342 10.0342 1 Au 7.1039 10.0258 10.0258 2 Au 9.0132 12.0209 10.0214 3 Au 9.1168 8.0233 10.0139 4 Au 9.0132 10.0214 12.0209 5 Au 9.1168 10.0140 8.0232 6 Au 8.9875 12.0449 14.0674 7 Au 9.1069 12.0326 5.9730 8 Au 9.0694 7.9880 14.0136 9 Au 9.1225 7.9781 5.9771 10 Au 13.1653 9.9999 12.0894 11 Au 13.1249 10.0181 8.0162 12 Au 5.0748 9.9971 12.0376 13 Au 5.1514 10.0063 8.0130 14 Au 11.0212 13.9929 10.0400 15 Au 11.1098 5.9917 10.0108 16 Au 7.0176 14.0720 9.9779 17 Au 7.1504 5.9682 10.0213 18 Au 8.9875 14.0674 12.0449 19 Au 9.0694 14.0136 7.9880 20 Au 9.1069 5.9730 12.0326 21 Au 9.1225 5.9772 7.9781 22 Au 11.0212 10.0400 13.9929 23 Au 11.1098 10.0108 5.9916 24 Au 7.0176 9.9779 14.0720 25 Au 7.1504 10.0213 5.9682 26 Au 13.1653 12.0894 9.9998 27 Au 13.1249 8.0162 10.0181 28 Au 5.0748 12.0376 9.9971 29 Au 5.1514 8.0130 10.0063 30 Au 11.1333 12.1661 12.1660 31 Au 11.2334 12.1322 7.9165 32 Au 11.2334 7.9165 12.1322 33 Au 11.2371 7.8955 7.8954 34 Au 6.8956 12.1658 12.1658 35 Au 6.8867 12.2308 7.7691 36 Au 6.8866 7.7691 12.2308 37 Au 6.9812 7.8434 7.8434 38 C 14.3382 11.8657 11.8657 39 O 14.8242 12.6303 12.6303 .------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | Au | | | Au Au | | | Au Au Au O | | | Au C | | | Au AuAu Au Au | | | AuAu Au Au Au | | | Au Au Au | | | Au | | | Au Au Au AuAu | | | AuAu Au Au Au | | | Au AuAu | | | Au | | | Au Au | | .--------------Au--------------------------------. | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / |/ / *------------------------------------------------* Unit Cell: Periodic Length Points Spacing ----------------------------------------- x-axis no 20.0000 112 0.1786 y-axis no 20.0000 112 0.1786 z-axis no 20.0000 112 0.1786 Using the PBE Exchange-Correlation Functional. Spin-Paired Calculation Au-setup: name : Gold id : b12133f335f6ca0d89c4b1ccaa844e9a Z : 79 valence: 11 core : 68 charge : 0.0 file : /home/camp/askhl/setups/Au.PBE.gz cutoffs: 1.32(comp), 2.33(filt), 2.81(core), lmax=2 valence states: energy radius 6s(1) -5.728 1.323 6p(0) -0.775 1.323 5d(10) -6.891 1.323 *s 21.484 1.323 *p 26.436 1.323 *d 20.321 1.323 C-setup: name : Carbon id : 4aa54d4b901d75f77cc0ea3eec22967b Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/camp/askhl/setups/C.PBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2) -13.751 0.635 2p(2) -5.284 0.635 *s 13.461 0.635 *p 21.927 0.635 *d 0.000 0.635 O-setup: name : Oxygen id : c7d727ddbf81696289a2bba6bb064aec Z : 8 valence: 6 core : 2 charge : 0.0 file : /home/camp/askhl/setups/O.PBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -23.961 0.741 2p(4) -9.029 0.741 *s 3.251 0.741 *p 18.182 0.741 *d 0.000 0.741 Total Charge: 0.000000 Fermi Temperature: 0.010000 Mode: lcao Eigen Solver: lcao (direct) Diagonalizer: Lapack Inverse Cholesky: Lapack Poisson Solver: GaussSeidel (Mehrstellen finite-difference stencil) Interpolation: 6th Order Reference Energy: -19633809.731714 Gamma Point Calculation Using Domain Decomposition: 2 x 2 x 1 1 k-point in the Irreducible Part of the Brillouin Zone (total: 1) Linear Mixing Parameter: 0.1 Pulay Mixing with 5 Old Densities Damping of Long Wave Oscillations: 100 Convergence Criteria: Total Energy Change per Atom: 0.001 eV / atom Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 250 Bands to Converge: Occupied States Only Number of Valence Electrons: 428 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 05:06:51 -78.96130 2 5 iter: 2 05:07:10 -3.4 -78.95778 2 2 iter: 3 05:07:30 -3.6 -78.95725 2 2 iter: 4 05:07:50 -3.8 -78.95798 2 2 iter: 5 05:08:09 -4.0 -78.95911 2 2 ------------------------------------ Converged After 5 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -19633809.73171) ------------------------- Kinetic: -482.96056 Potential: +459.78372 External: +0.00000 XC: -57.04314 Entropy (-ST): -0.00298 Local: +1.26235 ------------------------- Free Energy: -78.96060 Zero Kelvin: -78.95911 Fermi Level: -4.3555250515 Band Eigenvalues Occupancy 0 -27.95127 2.00000 1 -14.49253 2.00000 2 -12.92562 2.00000 3 -11.96494 2.00000 4 -11.73942 2.00000 5 -11.71338 2.00000 6 -11.57569 2.00000 7 -11.41236 2.00000 8 -11.04072 2.00000 9 -10.96117 2.00000 10 -10.92551 2.00000 11 -10.87356 2.00000 12 -10.79517 2.00000 13 -10.72297 2.00000 14 -10.68815 2.00000 15 -10.68418 2.00000 16 -10.65288 2.00000 17 -10.62812 2.00000 18 -10.61534 2.00000 19 -10.45382 2.00000 20 -10.43467 2.00000 21 -10.42654 2.00000 22 -10.30388 2.00000 23 -10.26898 2.00000 24 -10.24864 2.00000 25 -10.12509 2.00000 26 -10.10828 2.00000 27 -10.10449 2.00000 28 -10.04202 2.00000 29 -10.02626 2.00000 30 -9.99217 2.00000 31 -9.98901 2.00000 32 -9.93596 2.00000 33 -9.93470 2.00000 34 -9.92559 2.00000 35 -9.89532 2.00000 36 -9.88673 2.00000 37 -9.86786 2.00000 38 -9.86747 2.00000 39 -9.86482 2.00000 40 -9.84635 2.00000 41 -9.84063 2.00000 42 -9.82641 2.00000 43 -9.77381 2.00000 44 -9.74016 2.00000 45 -9.71614 2.00000 46 -9.64469 2.00000 47 -9.63871 2.00000 48 -9.49681 2.00000 49 -9.49353 2.00000 50 -9.47967 2.00000 51 -9.47482 2.00000 52 -9.46356 2.00000 53 -9.43628 2.00000 54 -9.35658 2.00000 55 -9.24563 2.00000 56 -9.23122 2.00000 57 -9.21962 2.00000 58 -9.19414 2.00000 59 -9.18426 2.00000 60 -9.17274 2.00000 61 -9.14645 2.00000 62 -9.13650 2.00000 63 -9.13381 2.00000 64 -9.12965 2.00000 65 -9.10073 2.00000 66 -9.09433 2.00000 67 -9.08797 2.00000 68 -9.07406 2.00000 69 -9.06313 2.00000 70 -9.02904 2.00000 71 -9.02215 2.00000 72 -8.99876 2.00000 73 -8.98225 2.00000 74 -8.97789 2.00000 75 -8.97616 2.00000 76 -8.92829 2.00000 77 -8.92158 2.00000 78 -8.87094 2.00000 79 -8.85736 2.00000 80 -8.83244 2.00000 81 -8.81394 2.00000 82 -8.74221 2.00000 83 -8.72878 2.00000 84 -8.69875 2.00000 85 -8.67762 2.00000 86 -8.66487 2.00000 87 -8.64678 2.00000 88 -8.63833 2.00000 89 -8.56016 2.00000 90 -8.54966 2.00000 91 -8.50792 2.00000 92 -8.49610 2.00000 93 -8.43235 2.00000 94 -8.41740 2.00000 95 -8.38850 2.00000 96 -8.38395 2.00000 97 -8.34119 2.00000 98 -8.34073 2.00000 99 -8.29998 2.00000 100 -8.29320 2.00000 101 -8.27551 2.00000 102 -8.24780 2.00000 103 -8.24528 2.00000 104 -8.23173 2.00000 105 -8.22464 2.00000 106 -8.20608 2.00000 107 -8.18162 2.00000 108 -8.17792 2.00000 109 -8.15575 2.00000 110 -8.11518 2.00000 111 -8.09658 2.00000 112 -8.09082 2.00000 113 -8.07221 2.00000 114 -8.05512 2.00000 115 -8.05279 2.00000 116 -8.04303 2.00000 117 -8.02781 2.00000 118 -8.02069 2.00000 119 -7.99822 2.00000 120 -7.94515 2.00000 121 -7.92893 2.00000 122 -7.92186 2.00000 123 -7.91410 2.00000 124 -7.90184 2.00000 125 -7.68022 2.00000 126 -7.62073 2.00000 127 -7.58766 2.00000 128 -7.57300 2.00000 129 -7.56427 2.00000 130 -7.55223 2.00000 131 -7.54633 2.00000 132 -7.53095 2.00000 133 -7.52176 2.00000 134 -7.47963 2.00000 135 -7.47939 2.00000 136 -7.45853 2.00000 137 -7.44261 2.00000 138 -7.42590 2.00000 139 -7.39475 2.00000 140 -7.38354 2.00000 141 -7.36232 2.00000 142 -7.32059 2.00000 143 -7.30819 2.00000 144 -7.27722 2.00000 145 -7.26450 2.00000 146 -7.26042 2.00000 147 -7.24849 2.00000 148 -7.24164 2.00000 149 -7.21975 2.00000 150 -7.20151 2.00000 151 -7.17080 2.00000 152 -7.15802 2.00000 153 -7.14990 2.00000 154 -7.14566 2.00000 155 -7.13492 2.00000 156 -7.10417 2.00000 157 -7.10338 2.00000 158 -7.04317 2.00000 159 -7.03888 2.00000 160 -7.01343 2.00000 161 -7.00376 2.00000 162 -6.99342 2.00000 163 -6.98515 2.00000 164 -6.98400 2.00000 165 -6.97348 2.00000 166 -6.94846 2.00000 167 -6.94470 2.00000 168 -6.93454 2.00000 169 -6.92840 2.00000 170 -6.91955 2.00000 171 -6.91725 2.00000 172 -6.91672 2.00000 173 -6.91134 2.00000 174 -6.90895 2.00000 175 -6.89186 2.00000 176 -6.89143 2.00000 177 -6.87974 2.00000 178 -6.87303 2.00000 179 -6.87120 2.00000 180 -6.86495 2.00000 181 -6.85627 2.00000 182 -6.85247 2.00000 183 -6.84850 2.00000 184 -6.84265 2.00000 185 -6.83871 2.00000 186 -6.80588 2.00000 187 -6.80237 2.00000 188 -6.76262 2.00000 189 -6.73950 2.00000 190 -6.64692 2.00000 191 -6.62855 2.00000 192 -6.60888 2.00000 193 -6.58441 2.00000 194 -6.57530 2.00000 195 -6.56016 2.00000 196 -6.55387 2.00000 197 -6.55150 2.00000 198 -6.50134 2.00000 199 -6.46223 2.00000 200 -6.43874 2.00000 201 -6.34536 2.00000 202 -6.34367 2.00000 203 -6.33724 2.00000 204 -6.30637 2.00000 205 -5.94037 2.00000 206 -5.89561 2.00000 207 -5.74000 2.00000 208 -5.71994 2.00000 209 -5.69646 2.00000 210 -5.56629 2.00000 211 -5.17271 2.00000 212 -4.49038 2.00000 213 -4.39795 1.97165 214 -4.31310 0.02834 215 -4.23637 0.00001 216 -4.10545 0.00000 217 -4.03856 0.00000 218 -3.95589 0.00000 219 -3.79779 0.00000 220 -3.64811 0.00000 221 -3.61274 0.00000 222 -3.48854 0.00000 223 -3.05781 0.00000 224 -2.84593 0.00000 225 -2.36129 0.00000 226 -2.26670 0.00000 227 -2.11974 0.00000 228 -2.09464 0.00000 229 -1.85993 0.00000 230 -1.85227 0.00000 231 -1.55956 0.00000 232 -1.39576 0.00000 233 -1.10978 0.00000 234 -1.06632 0.00000 235 -0.49734 0.00000 236 -0.48341 0.00000 237 -0.26378 0.00000 238 -0.24019 0.00000 239 0.54970 0.00000 240 0.61601 0.00000 241 0.76636 0.00000 242 0.82013 0.00000 243 1.02920 0.00000 244 1.13079 0.00000 245 1.20200 0.00000 246 1.29138 0.00000 247 1.31738 0.00000 248 1.52449 0.00000 249 1.67222 0.00000 Total Charge: -0.000000 electrons Dipole Moment: [-0.22435789 -0.0687828 -0.06872361] Forces in eV/Ang: 0 Au 0.02404 0.01488 0.01489 1 Au 0.00896 0.03084 0.03085 2 Au 0.00206 -0.00300 0.01692 3 Au -0.00046 -0.02660 -0.00766 4 Au 0.00204 0.01692 -0.00302 5 Au -0.00043 -0.00768 -0.02664 6 Au -0.04149 -0.00865 -0.02654 7 Au 0.01457 0.07355 0.00343 8 Au -0.06215 -0.02184 -0.02596 9 Au 0.00564 0.01434 0.00341 10 Au 0.03813 0.10377 0.04158 11 Au -0.00220 0.00971 -0.01822 12 Au 0.03461 0.00294 0.02212 13 Au 0.04023 -0.01220 -0.01813 14 Au 0.02401 -0.04755 0.00919 15 Au 0.00716 -0.00154 0.03823 16 Au -0.01664 0.01198 0.01448 17 Au -0.01370 -0.00032 0.01095 18 Au -0.04148 -0.02653 -0.00863 19 Au -0.06220 -0.02595 -0.02188 20 Au 0.01461 0.00349 0.07355 21 Au 0.00561 0.00346 0.01429 22 Au 0.02401 0.00919 -0.04754 23 Au 0.00719 0.03821 -0.00160 24 Au -0.01665 0.01452 0.01198 25 Au -0.01369 0.01100 -0.00036 26 Au 0.03814 0.04159 0.10380 27 Au -0.00223 -0.01814 0.00971 28 Au 0.03460 0.02209 0.00290 29 Au 0.04023 -0.01811 -0.01224 30 Au -0.05741 -0.01785 -0.01786 31 Au -0.03536 -0.03878 0.04532 32 Au -0.03538 0.04538 -0.03879 33 Au -0.00640 0.00746 0.00739 34 Au -0.01211 -0.00778 -0.00777 35 Au -0.01525 -0.00827 0.01805 36 Au -0.01525 0.01807 -0.00827 37 Au 0.02594 -0.00523 -0.00524 38 C -0.09476 -0.08893 -0.08893 39 O 0.16975 -0.03692 -0.03694 Forces in eV/Ang: 0 Au 0.02404 0.01488 0.01489 1 Au 0.00896 0.03084 0.03085 2 Au 0.00206 -0.00300 0.01692 3 Au -0.00046 -0.02660 -0.00766 4 Au 0.00204 0.01692 -0.00302 5 Au -0.00043 -0.00768 -0.02664 6 Au -0.04149 -0.00865 -0.02654 7 Au 0.01457 0.07355 0.00343 8 Au -0.06215 -0.02184 -0.02596 9 Au 0.00564 0.01434 0.00341 10 Au 0.03813 0.10377 0.04158 11 Au -0.00220 0.00971 -0.01822 12 Au 0.03461 0.00294 0.02212 13 Au 0.04023 -0.01220 -0.01813 14 Au 0.02401 -0.04755 0.00919 15 Au 0.00716 -0.00154 0.03823 16 Au -0.01664 0.01198 0.01448 17 Au -0.01370 -0.00032 0.01095 18 Au -0.04148 -0.02653 -0.00863 19 Au -0.06220 -0.02595 -0.02188 20 Au 0.01461 0.00349 0.07355 21 Au 0.00561 0.00346 0.01429 22 Au 0.02401 0.00919 -0.04754 23 Au 0.00719 0.03821 -0.00160 24 Au -0.01665 0.01452 0.01198 25 Au -0.01369 0.01100 -0.00036 26 Au 0.03814 0.04159 0.10380 27 Au -0.00223 -0.01814 0.00971 28 Au 0.03460 0.02209 0.00290 29 Au 0.04023 -0.01811 -0.01224 30 Au -0.05741 -0.01785 -0.01786 31 Au -0.03536 -0.03878 0.04532 32 Au -0.03538 0.04538 -0.03879 33 Au -0.00640 0.00746 0.00739 34 Au -0.01211 -0.00778 -0.00777 35 Au -0.01525 -0.00827 0.01805 36 Au -0.01525 0.01807 -0.00827 37 Au 0.02594 -0.00523 -0.00524 38 C -0.09476 -0.08893 -0.08893 39 O 0.16975 -0.03692 -0.03694 Positions: 0 Au 11.0719 10.0355 10.0355 1 Au 7.1043 10.0277 10.0277 2 Au 9.0059 12.0236 10.0227 3 Au 9.1168 8.0252 10.0177 4 Au 9.0059 10.0227 12.0236 5 Au 9.1168 10.0177 8.0252 6 Au 8.9780 12.0489 14.0699 7 Au 9.1096 12.0343 5.9756 8 Au 9.0660 7.9891 14.0167 9 Au 9.1285 7.9790 5.9791 10 Au 13.1643 9.9983 12.0852 11 Au 13.1257 10.0198 8.0179 12 Au 5.0774 9.9939 12.0379 13 Au 5.1584 10.0071 8.0132 14 Au 11.0127 13.9883 10.0446 15 Au 11.1142 5.9930 10.0127 16 Au 7.0125 14.0782 9.9793 17 Au 7.1565 5.9673 10.0208 18 Au 8.9780 14.0699 12.0489 19 Au 9.0660 14.0167 7.9891 20 Au 9.1096 5.9756 12.0343 21 Au 9.1285 5.9791 7.9790 22 Au 11.0127 10.0446 13.9883 23 Au 11.1142 10.0127 5.9930 24 Au 7.0124 9.9793 14.0782 25 Au 7.1565 10.0208 5.9673 26 Au 13.1643 12.0852 9.9983 27 Au 13.1257 8.0179 10.0198 28 Au 5.0774 12.0379 9.9939 29 Au 5.1584 8.0132 10.0071 30 Au 11.1305 12.1648 12.1648 31 Au 11.2311 12.1338 7.9196 32 Au 11.2311 7.9196 12.1338 33 Au 11.2354 7.9003 7.9003 34 Au 6.8887 12.1683 12.1683 35 Au 6.8843 12.2356 7.7658 36 Au 6.8843 7.7658 12.2356 37 Au 6.9873 7.8426 7.8426 38 C 14.3505 11.8456 11.8455 39 O 14.8384 12.6099 12.6099 .------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | Au | | | Au Au Au | | | Au Au O | | | Au C | | | Au AuAu Au Au | | | AuAu Au Au Au | | | Au Au Au | | | Au | | | Au Au Au AuAu | | | AuAu Au Au Au | | | Au AuAu | | | Au | | | Au Au | | .--------------Au--------------------------------. | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / |/ / *------------------------------------------------* Unit Cell: Periodic Length Points Spacing ----------------------------------------- x-axis no 20.0000 112 0.1786 y-axis no 20.0000 112 0.1786 z-axis no 20.0000 112 0.1786 Using the PBE Exchange-Correlation Functional. Spin-Paired Calculation Au-setup: name : Gold id : b12133f335f6ca0d89c4b1ccaa844e9a Z : 79 valence: 11 core : 68 charge : 0.0 file : /home/camp/askhl/setups/Au.PBE.gz cutoffs: 1.32(comp), 2.33(filt), 2.81(core), lmax=2 valence states: energy radius 6s(1) -5.728 1.323 6p(0) -0.775 1.323 5d(10) -6.891 1.323 *s 21.484 1.323 *p 26.436 1.323 *d 20.321 1.323 C-setup: name : Carbon id : 4aa54d4b901d75f77cc0ea3eec22967b Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/camp/askhl/setups/C.PBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2) -13.751 0.635 2p(2) -5.284 0.635 *s 13.461 0.635 *p 21.927 0.635 *d 0.000 0.635 O-setup: name : Oxygen id : c7d727ddbf81696289a2bba6bb064aec Z : 8 valence: 6 core : 2 charge : 0.0 file : /home/camp/askhl/setups/O.PBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -23.961 0.741 2p(4) -9.029 0.741 *s 3.251 0.741 *p 18.182 0.741 *d 0.000 0.741 Total Charge: 0.000000 Fermi Temperature: 0.010000 Mode: lcao Eigen Solver: lcao (direct) Diagonalizer: Lapack Inverse Cholesky: Lapack Poisson Solver: GaussSeidel (Mehrstellen finite-difference stencil) Interpolation: 6th Order Reference Energy: -19633809.731714 Gamma Point Calculation Using Domain Decomposition: 2 x 2 x 1 1 k-point in the Irreducible Part of the Brillouin Zone (total: 1) Linear Mixing Parameter: 0.1 Pulay Mixing with 5 Old Densities Damping of Long Wave Oscillations: 100 Convergence Criteria: Total Energy Change per Atom: 0.001 eV / atom Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 250 Bands to Converge: Occupied States Only Number of Valence Electrons: 428 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 05:09:02 -78.96648 2 5 iter: 2 05:09:22 -3.6 -78.96518 2 2 iter: 3 05:09:41 -3.7 -78.96440 2 2 iter: 4 05:10:01 -4.0 -78.96505 2 2 ------------------------------------ Converged After 4 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -19633809.73171) ------------------------- Kinetic: -482.23369 Potential: +459.17187 External: +0.00000 XC: -57.19018 Entropy (-ST): -0.00191 Local: +1.28791 ------------------------- Free Energy: -78.96600 Zero Kelvin: -78.96505 Fermi Level: -4.35449515309 Band Eigenvalues Occupancy 0 -27.93831 2.00000 1 -14.51057 2.00000 2 -12.93127 2.00000 3 -11.97027 2.00000 4 -11.74542 2.00000 5 -11.71999 2.00000 6 -11.58237 2.00000 7 -11.42321 2.00000 8 -11.03619 2.00000 9 -10.96802 2.00000 10 -10.93248 2.00000 11 -10.87797 2.00000 12 -10.80288 2.00000 13 -10.72870 2.00000 14 -10.69460 2.00000 15 -10.68812 2.00000 16 -10.65448 2.00000 17 -10.63403 2.00000 18 -10.61814 2.00000 19 -10.46093 2.00000 20 -10.43836 2.00000 21 -10.42852 2.00000 22 -10.30906 2.00000 23 -10.27248 2.00000 24 -10.25601 2.00000 25 -10.12972 2.00000 26 -10.11033 2.00000 27 -10.10950 2.00000 28 -10.04811 2.00000 29 -10.03237 2.00000 30 -9.99879 2.00000 31 -9.99502 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0.01425 0.02498 13 Au 0.02749 -0.02101 -0.02536 14 Au 0.03880 -0.01911 0.00382 15 Au 0.00587 0.00226 0.04084 16 Au -0.01212 0.00634 0.00863 17 Au -0.02352 -0.00625 0.01983 18 Au -0.02077 -0.02948 -0.00875 19 Au -0.06161 -0.02315 -0.01810 20 Au 0.01059 -0.00959 0.08032 21 Au 0.00532 -0.01015 0.02001 22 Au 0.03878 0.00383 -0.01907 23 Au 0.00589 0.04084 0.00226 24 Au -0.01213 0.00865 0.00635 25 Au -0.02353 0.01984 -0.00631 26 Au 0.04007 0.05690 0.07401 27 Au 0.00421 -0.03455 -0.00293 28 Au 0.01801 0.02496 0.01426 29 Au 0.02751 -0.02541 -0.02099 30 Au -0.08546 0.00105 0.00104 31 Au -0.03312 -0.03794 0.03201 32 Au -0.03318 0.03202 -0.03797 33 Au 0.01953 0.00628 0.00627 34 Au -0.01248 -0.00489 -0.00486 35 Au -0.00696 -0.00899 0.01682 36 Au -0.00694 0.01682 -0.00905 37 Au 0.01247 -0.00477 -0.00469 38 C -0.02738 -0.04611 -0.04616 39 O 0.16306 -0.04344 -0.04341 Forces in eV/Ang: 0 Au 0.02176 0.01515 0.01519 1 Au 0.00452 0.02081 0.02089 2 Au -0.00211 -0.00202 0.02173 3 Au 0.00017 -0.03406 -0.01861 4 Au -0.00217 0.02168 -0.00203 5 Au 0.00021 -0.01867 -0.03400 6 Au -0.02080 -0.00877 -0.02944 7 Au 0.01061 0.08034 -0.00963 8 Au -0.06160 -0.01811 -0.02316 9 Au 0.00536 0.02000 -0.01014 10 Au 0.04006 0.07401 0.05689 11 Au 0.00423 -0.00291 -0.03457 12 Au 0.01807 0.01425 0.02498 13 Au 0.02749 -0.02101 -0.02536 14 Au 0.03880 -0.01911 0.00382 15 Au 0.00587 0.00226 0.04084 16 Au -0.01212 0.00634 0.00863 17 Au -0.02352 -0.00625 0.01983 18 Au -0.02077 -0.02948 -0.00875 19 Au -0.06161 -0.02315 -0.01810 20 Au 0.01059 -0.00959 0.08032 21 Au 0.00532 -0.01015 0.02001 22 Au 0.03878 0.00383 -0.01907 23 Au 0.00589 0.04084 0.00226 24 Au -0.01213 0.00865 0.00635 25 Au -0.02353 0.01984 -0.00631 26 Au 0.04007 0.05690 0.07401 27 Au 0.00421 -0.03455 -0.00293 28 Au 0.01801 0.02496 0.01426 29 Au 0.02751 -0.02541 -0.02099 30 Au -0.08546 0.00105 0.00104 31 Au -0.03312 -0.03794 0.03201 32 Au -0.03318 0.03202 -0.03797 33 Au 0.01953 0.00628 0.00627 34 Au -0.01248 -0.00489 -0.00486 35 Au -0.00696 -0.00899 0.01682 36 Au -0.00694 0.01682 -0.00905 37 Au 0.01247 -0.00477 -0.00469 38 C -0.02738 -0.04611 -0.04616 39 O 0.16306 -0.04344 -0.04341 Positions: 0 Au 11.0638 10.0397 10.0396 1 Au 7.1049 10.0324 10.0324 2 Au 8.9913 12.0293 10.0262 3 Au 9.1174 8.0294 10.0242 4 Au 8.9913 10.0262 12.0293 5 Au 9.1175 10.0243 8.0294 6 Au 8.9564 12.0567 14.0752 7 Au 9.1158 12.0414 5.9791 8 Au 9.0570 7.9905 14.0216 9 Au 9.1408 7.9807 5.9818 10 Au 13.1654 9.9977 12.0814 11 Au 13.1279 10.0236 8.0208 12 Au 5.0829 9.9883 12.0399 13 Au 5.1750 10.0081 8.0138 14 Au 10.9960 13.9785 10.0544 15 Au 11.1229 5.9951 10.0180 16 Au 7.0010 14.0917 9.9816 17 Au 7.1687 5.9648 10.0211 18 Au 8.9564 14.0752 12.0567 19 Au 9.0570 14.0216 7.9905 20 Au 9.1158 5.9791 12.0414 21 Au 9.1408 5.9818 7.9807 22 Au 10.9960 10.0544 13.9785 23 Au 11.1229 10.0181 5.9951 24 Au 7.0010 9.9816 14.0917 25 Au 7.1687 10.0211 5.9648 26 Au 13.1654 12.0815 9.9976 27 Au 13.1279 8.0208 10.0236 28 Au 5.0830 12.0398 9.9883 29 Au 5.1750 8.0138 10.0081 30 Au 11.1183 12.1616 12.1616 31 Au 11.2244 12.1339 7.9301 32 Au 11.2244 7.9301 12.1339 33 Au 11.2317 7.9116 7.9116 34 Au 6.8753 12.1722 12.1722 35 Au 6.8789 12.2454 7.7593 36 Au 6.8789 7.7593 12.2454 37 Au 7.0012 7.8421 7.8421 38 C 14.3679 11.8201 11.8201 39 O 14.8549 12.5842 12.5841 .------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | Au | | | Au Au Au | | | Au O | | | Au Au C | | | Au AuAu Au Au | | | AuAu Au Au Au | | | Au Au Au | | | Au | | | Au Au Au AuAu | | | AuAu Au Au Au | | | Au AuAu | | | Au Au | | | Au | | .--------------Au--------------------------------. | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / |/ / *------------------------------------------------* Unit Cell: Periodic Length Points Spacing ----------------------------------------- x-axis no 20.0000 112 0.1786 y-axis no 20.0000 112 0.1786 z-axis no 20.0000 112 0.1786 Using the PBE Exchange-Correlation Functional. Spin-Paired Calculation Au-setup: name : Gold id : b12133f335f6ca0d89c4b1ccaa844e9a Z : 79 valence: 11 core : 68 charge : 0.0 file : /home/camp/askhl/setups/Au.PBE.gz cutoffs: 1.32(comp), 2.33(filt), 2.81(core), lmax=2 valence states: energy radius 6s(1) -5.728 1.323 6p(0) -0.775 1.323 5d(10) -6.891 1.323 *s 21.484 1.323 *p 26.436 1.323 *d 20.321 1.323 C-setup: name : Carbon id : 4aa54d4b901d75f77cc0ea3eec22967b Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/camp/askhl/setups/C.PBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2) -13.751 0.635 2p(2) -5.284 0.635 *s 13.461 0.635 *p 21.927 0.635 *d 0.000 0.635 O-setup: name : Oxygen id : c7d727ddbf81696289a2bba6bb064aec Z : 8 valence: 6 core : 2 charge : 0.0 file : /home/camp/askhl/setups/O.PBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -23.961 0.741 2p(4) -9.029 0.741 *s 3.251 0.741 *p 18.182 0.741 *d 0.000 0.741 Total Charge: 0.000000 Fermi Temperature: 0.010000 Mode: lcao Eigen Solver: lcao (direct) Diagonalizer: Lapack Inverse Cholesky: Lapack Poisson Solver: GaussSeidel (Mehrstellen finite-difference stencil) Interpolation: 6th Order Reference Energy: -19633809.731714 Gamma Point Calculation Using Domain Decomposition: 2 x 2 x 1 1 k-point in the Irreducible Part of the Brillouin Zone (total: 1) Linear Mixing Parameter: 0.1 Pulay Mixing with 5 Old Densities Damping of Long Wave Oscillations: 100 Convergence Criteria: Total Energy Change per Atom: 0.001 eV / atom Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 250 Bands to Converge: Occupied States Only Number of Valence Electrons: 428 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 05:10:56 -78.97085 3 5 iter: 2 05:11:15 -3.4 -78.96989 2 2 iter: 3 05:11:35 -3.5 -78.96952 2 2 iter: 4 05:11:54 -3.7 -78.96908 2 2 iter: 5 05:12:14 -4.0 -78.96846 2 2 iter: 6 05:12:33 -4.3 -78.96874 2 2 ------------------------------------ Converged After 6 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -19633809.73171) ------------------------- Kinetic: -479.19433 Potential: +456.45860 External: +0.00000 XC: -57.54534 Entropy (-ST): -0.00059 Local: +1.31263 ------------------------- Free Energy: -78.96903 Zero Kelvin: -78.96874 Fermi Level: -4.35157856951 Band Eigenvalues Occupancy 0 -27.94786 2.00000 1 -14.53483 2.00000 2 -12.94195 2.00000 3 -11.98179 2.00000 4 -11.75801 2.00000 5 -11.73010 2.00000 6 -11.59420 2.00000 7 -11.44805 2.00000 8 -11.03958 2.00000 9 -10.97878 2.00000 10 -10.94473 2.00000 11 -10.88391 2.00000 12 -10.81815 2.00000 13 -10.73997 2.00000 14 -10.70540 2.00000 15 -10.69360 2.00000 16 -10.65751 2.00000 17 -10.64133 2.00000 18 -10.62338 2.00000 19 -10.47280 2.00000 20 -10.44441 2.00000 21 -10.43112 2.00000 22 -10.31772 2.00000 23 -10.27649 2.00000 24 -10.26644 2.00000 25 -10.13480 2.00000 26 -10.11887 2.00000 27 -10.11388 2.00000 28 -10.05832 2.00000 29 -10.04278 2.00000 30 -10.00656 2.00000 31 -10.00301 2.00000 32 -9.94753 2.00000 33 -9.94375 2.00000 34 -9.93544 2.00000 35 -9.90657 2.00000 36 -9.88691 2.00000 37 -9.88121 2.00000 38 -9.87341 2.00000 39 -9.87115 2.00000 40 -9.85495 2.00000 41 -9.84505 2.00000 42 -9.83806 2.00000 43 -9.78160 2.00000 44 -9.75377 2.00000 45 -9.71678 2.00000 46 -9.65545 2.00000 47 -9.64392 2.00000 48 -9.50930 2.00000 49 -9.50222 2.00000 50 -9.48944 2.00000 51 -9.48332 2.00000 52 -9.47532 2.00000 53 -9.44807 2.00000 54 -9.35571 2.00000 55 -9.25890 2.00000 56 -9.24684 2.00000 57 -9.24157 2.00000 58 -9.20650 2.00000 59 -9.19539 2.00000 60 -9.18014 2.00000 61 -9.14808 2.00000 62 -9.14746 2.00000 63 -9.13747 2.00000 64 -9.13256 2.00000 65 -9.10907 2.00000 66 -9.10422 2.00000 67 -9.10112 2.00000 68 -9.08368 2.00000 69 -9.07174 2.00000 70 -9.04163 2.00000 71 -9.02483 2.00000 72 -9.00654 2.00000 73 -8.98625 2.00000 74 -8.98414 2.00000 75 -8.98263 2.00000 76 -8.93475 2.00000 77 -8.92116 2.00000 78 -8.87913 2.00000 79 -8.85664 2.00000 80 -8.82834 2.00000 81 -8.81757 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130 -7.55601 2.00000 131 -7.54628 2.00000 132 -7.53171 2.00000 133 -7.53133 2.00000 134 -7.48911 2.00000 135 -7.48533 2.00000 136 -7.45891 2.00000 137 -7.44632 2.00000 138 -7.42700 2.00000 139 -7.39945 2.00000 140 -7.38201 2.00000 141 -7.36178 2.00000 142 -7.32347 2.00000 143 -7.31470 2.00000 144 -7.28582 2.00000 145 -7.26801 2.00000 146 -7.25992 2.00000 147 -7.25341 2.00000 148 -7.24543 2.00000 149 -7.23219 2.00000 150 -7.20793 2.00000 151 -7.17738 2.00000 152 -7.16250 2.00000 153 -7.15890 2.00000 154 -7.14807 2.00000 155 -7.13301 2.00000 156 -7.10397 2.00000 157 -7.10392 2.00000 158 -7.04083 2.00000 159 -7.04020 2.00000 160 -7.01943 2.00000 161 -7.00592 2.00000 162 -6.99807 2.00000 163 -6.98831 2.00000 164 -6.98342 2.00000 165 -6.98165 2.00000 166 -6.95436 2.00000 167 -6.94732 2.00000 168 -6.93549 2.00000 169 -6.93028 2.00000 170 -6.92425 2.00000 171 -6.92282 2.00000 172 -6.91740 2.00000 173 -6.91433 2.00000 174 -6.90833 2.00000 175 -6.89657 2.00000 176 -6.89297 2.00000 177 -6.88281 2.00000 178 -6.87599 2.00000 179 -6.87492 2.00000 180 -6.86688 2.00000 181 -6.85802 2.00000 182 -6.84993 2.00000 183 -6.84835 2.00000 184 -6.83928 2.00000 185 -6.83615 2.00000 186 -6.80091 2.00000 187 -6.79776 2.00000 188 -6.76377 2.00000 189 -6.74259 2.00000 190 -6.65349 2.00000 191 -6.63053 2.00000 192 -6.60746 2.00000 193 -6.58026 2.00000 194 -6.57617 2.00000 195 -6.56019 2.00000 196 -6.55829 2.00000 197 -6.55558 2.00000 198 -6.50442 2.00000 199 -6.46390 2.00000 200 -6.44342 2.00000 201 -6.34994 2.00000 202 -6.34151 2.00000 203 -6.33552 2.00000 204 -6.30198 2.00000 205 -5.94733 2.00000 206 -5.89507 2.00000 207 -5.73684 2.00000 208 -5.71094 2.00000 209 -5.70505 2.00000 210 -5.56340 2.00000 211 -5.17955 2.00000 212 -4.50383 2.00000 213 -4.41344 1.99589 214 -4.28969 0.00410 215 -4.23065 0.00001 216 -4.11109 0.00000 217 -4.02847 0.00000 218 -3.96274 0.00000 219 -3.79514 0.00000 220 -3.65392 0.00000 221 -3.60569 0.00000 222 -3.49184 0.00000 223 -3.06354 0.00000 224 -2.84950 0.00000 225 -2.36443 0.00000 226 -2.25435 0.00000 227 -2.12237 0.00000 228 -2.08818 0.00000 229 -1.86620 0.00000 230 -1.84134 0.00000 231 -1.56103 0.00000 232 -1.37330 0.00000 233 -1.08969 0.00000 234 -1.07362 0.00000 235 -0.51275 0.00000 236 -0.46961 0.00000 237 -0.26424 0.00000 238 -0.23384 0.00000 239 0.54350 0.00000 240 0.60664 0.00000 241 0.77915 0.00000 242 0.81928 0.00000 243 1.02677 0.00000 244 1.12944 0.00000 245 1.18782 0.00000 246 1.28983 0.00000 247 1.30343 0.00000 248 1.54729 0.00000 249 1.67987 0.00000 Total Charge: 0.000000 electrons Dipole Moment: [-0.23763909 -0.0706463 -0.07061216] Forces in eV/Ang: 0 Au 0.06765 0.03176 0.03181 1 Au 0.00422 0.00205 0.00197 2 Au -0.01892 0.00142 0.01591 3 Au -0.01087 -0.07335 -0.02257 4 Au -0.01889 0.01596 0.00138 5 Au -0.01091 -0.02254 -0.07336 6 Au 0.02137 -0.01786 -0.03641 7 Au -0.00652 0.05508 -0.00777 8 Au -0.04476 -0.00624 -0.00983 9 Au -0.00449 0.04007 -0.02559 10 Au -0.00255 0.04135 0.08918 11 Au 0.01925 -0.01250 -0.03524 12 Au -0.01531 0.03359 0.01011 13 Au -0.00650 -0.03460 -0.04212 14 Au 0.07425 0.03268 -0.02365 15 Au -0.02278 0.01709 0.04698 16 Au 0.00529 -0.00639 -0.01087 17 Au -0.02932 -0.01476 0.03675 18 Au 0.02139 -0.03641 -0.01789 19 Au -0.04476 -0.00984 -0.00620 20 Au -0.00654 -0.00775 0.05506 21 Au -0.00450 -0.02558 0.04005 22 Au 0.07439 -0.02360 0.03276 23 Au -0.02284 0.04702 0.01712 24 Au 0.00531 -0.01086 -0.00642 25 Au -0.02939 0.03676 -0.01483 26 Au -0.00261 0.08912 0.04135 27 Au 0.01927 -0.03527 -0.01254 28 Au -0.01537 0.01018 0.03358 29 Au -0.00648 -0.04207 -0.03460 30 Au -0.07711 0.02624 0.02621 31 Au -0.00925 -0.02240 0.00733 32 Au -0.00925 0.00730 -0.02243 33 Au 0.04823 0.00087 0.00086 34 Au -0.02572 -0.00076 -0.00081 35 Au 0.02116 -0.02147 0.00857 36 Au 0.02119 0.00859 -0.02152 37 Au -0.00567 -0.00968 -0.00971 38 C -0.19235 -0.04995 -0.04998 39 O 0.21979 0.02277 0.02277 Forces in eV/Ang: 0 Au 0.06765 0.03176 0.03181 1 Au 0.00422 0.00205 0.00197 2 Au -0.01892 0.00142 0.01591 3 Au -0.01087 -0.07335 -0.02257 4 Au -0.01889 0.01596 0.00138 5 Au -0.01091 -0.02254 -0.07336 6 Au 0.02137 -0.01786 -0.03641 7 Au -0.00652 0.05508 -0.00777 8 Au -0.04476 -0.00624 -0.00983 9 Au -0.00449 0.04007 -0.02559 10 Au -0.00255 0.04135 0.08918 11 Au 0.01925 -0.01250 -0.03524 12 Au -0.01531 0.03359 0.01011 13 Au -0.00650 -0.03460 -0.04212 14 Au 0.07425 0.03268 -0.02365 15 Au -0.02278 0.01709 0.04698 16 Au 0.00529 -0.00639 -0.01087 17 Au -0.02932 -0.01476 0.03675 18 Au 0.02139 -0.03641 -0.01789 19 Au -0.04476 -0.00984 -0.00620 20 Au -0.00654 -0.00775 0.05506 21 Au -0.00450 -0.02558 0.04005 22 Au 0.07439 -0.02360 0.03276 23 Au -0.02284 0.04702 0.01712 24 Au 0.00531 -0.01086 -0.00642 25 Au -0.02939 0.03676 -0.01483 26 Au -0.00261 0.08912 0.04135 27 Au 0.01927 -0.03527 -0.01254 28 Au -0.01537 0.01018 0.03358 29 Au -0.00648 -0.04207 -0.03460 30 Au -0.07711 0.02624 0.02621 31 Au -0.00925 -0.02240 0.00733 32 Au -0.00925 0.00730 -0.02243 33 Au 0.04823 0.00087 0.00086 34 Au -0.02572 -0.00076 -0.00081 35 Au 0.02116 -0.02147 0.00857 36 Au 0.02119 0.00859 -0.02152 37 Au -0.00567 -0.00968 -0.00971 38 C -0.19235 -0.04995 -0.04998 39 O 0.21979 0.02277 0.02277 Positions: 0 Au 11.0685 10.0385 10.0385 1 Au 7.1052 10.0315 10.0315 2 Au 8.9982 12.0268 10.0247 3 Au 9.1165 8.0271 10.0216 4 Au 8.9981 10.0247 12.0268 5 Au 9.1165 10.0216 8.0270 6 Au 8.9629 12.0527 14.0726 7 Au 9.1139 12.0423 5.9768 8 Au 9.0580 7.9891 14.0182 9 Au 9.1360 7.9805 5.9806 10 Au 13.1674 10.0024 12.0856 11 Au 13.1266 10.0231 8.0195 12 Au 5.0822 9.9906 12.0400 13 Au 5.1701 10.0068 8.0135 14 Au 11.0038 13.9805 10.0506 15 Au 11.1192 5.9933 10.0178 16 Au 7.0051 14.0869 9.9812 17 Au 7.1636 5.9654 10.0221 18 Au 8.9629 14.0726 12.0527 19 Au 9.0580 14.0182 7.9891 20 Au 9.1139 5.9768 12.0423 21 Au 9.1360 5.9807 7.9805 22 Au 11.0038 10.0506 13.9805 23 Au 11.1192 10.0178 5.9933 24 Au 7.0051 9.9812 14.0869 25 Au 7.1636 10.0221 5.9654 26 Au 13.1674 12.0857 10.0024 27 Au 13.1266 8.0195 10.0231 28 Au 5.0822 12.0400 9.9906 29 Au 5.1701 8.0135 10.0068 30 Au 11.1196 12.1621 12.1621 31 Au 11.2252 12.1313 7.9295 32 Au 11.2252 7.9295 12.1313 33 Au 11.2327 7.9071 7.9071 34 Au 6.8805 12.1702 12.1702 35 Au 6.8801 12.2404 7.7629 36 Au 6.8801 7.7629 12.2404 37 Au 6.9970 7.8424 7.8424 38 C 14.3602 11.8287 11.8287 39 O 14.8515 12.5924 12.5924 .------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | Au | | | Au Au Au | | | Au O | | | Au Au C | | | Au AuAu Au Au | | | AuAu Au Au Au | | | Au Au Au | | | Au | | | Au Au Au AuAu | | | AuAu Au Au Au | | | Au AuAu | | | Au Au | | | Au | | .--------------Au--------------------------------. | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / |/ / *------------------------------------------------* Unit Cell: Periodic Length Points Spacing ----------------------------------------- x-axis no 20.0000 112 0.1786 y-axis no 20.0000 112 0.1786 z-axis no 20.0000 112 0.1786 Using the PBE Exchange-Correlation Functional. Spin-Paired Calculation Au-setup: name : Gold id : b12133f335f6ca0d89c4b1ccaa844e9a Z : 79 valence: 11 core : 68 charge : 0.0 file : /home/camp/askhl/setups/Au.PBE.gz cutoffs: 1.32(comp), 2.33(filt), 2.81(core), lmax=2 valence states: energy radius 6s(1) -5.728 1.323 6p(0) -0.775 1.323 5d(10) -6.891 1.323 *s 21.484 1.323 *p 26.436 1.323 *d 20.321 1.323 C-setup: name : Carbon id : 4aa54d4b901d75f77cc0ea3eec22967b Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/camp/askhl/setups/C.PBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2) -13.751 0.635 2p(2) -5.284 0.635 *s 13.461 0.635 *p 21.927 0.635 *d 0.000 0.635 O-setup: name : Oxygen id : c7d727ddbf81696289a2bba6bb064aec Z : 8 valence: 6 core : 2 charge : 0.0 file : /home/camp/askhl/setups/O.PBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -23.961 0.741 2p(4) -9.029 0.741 *s 3.251 0.741 *p 18.182 0.741 *d 0.000 0.741 Total Charge: 0.000000 Fermi Temperature: 0.010000 Mode: lcao Eigen Solver: lcao (direct) Diagonalizer: Lapack Inverse Cholesky: Lapack Poisson Solver: GaussSeidel (Mehrstellen finite-difference stencil) Interpolation: 6th Order Reference Energy: -19633809.731714 Gamma Point Calculation Using Domain Decomposition: 2 x 2 x 1 1 k-point in the Irreducible Part of the Brillouin Zone (total: 1) Linear Mixing Parameter: 0.1 Pulay Mixing with 5 Old Densities Damping of Long Wave Oscillations: 100 Convergence Criteria: Total Energy Change per Atom: 0.001 eV / atom Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 250 Bands to Converge: Occupied States Only Number of Valence Electrons: 428 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 05:13:27 -78.97244 2 5 iter: 2 05:13:46 -3.7 -78.97276 2 2 iter: 3 05:14:06 -3.9 -78.97247 1 2 iter: 4 05:14:25 -4.1 -78.97242 2 2 ------------------------------------ Converged After 4 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -19633809.73171) ------------------------- Kinetic: -479.72905 Potential: +456.94555 External: +0.00000 XC: -57.46872 Entropy (-ST): -0.00097 Local: +1.28029 ------------------------- Free Energy: -78.97290 Zero Kelvin: -78.97242 Fermi Level: -4.35309924226 Band Eigenvalues Occupancy 0 -27.91853 2.00000 1 -14.54462 2.00000 2 -12.94006 2.00000 3 -11.97681 2.00000 4 -11.75433 2.00000 5 -11.73002 2.00000 6 -11.59497 2.00000 7 -11.44067 2.00000 8 -11.03468 2.00000 9 -10.97468 2.00000 10 -10.94229 2.00000 11 -10.88328 2.00000 12 -10.81525 2.00000 13 -10.73845 2.00000 14 -10.70311 2.00000 15 -10.69143 2.00000 16 -10.66027 2.00000 17 -10.63789 2.00000 18 -10.62217 2.00000 19 -10.47042 2.00000 20 -10.44589 2.00000 21 -10.43220 2.00000 22 -10.31694 2.00000 23 -10.27592 2.00000 24 -10.26418 2.00000 25 -10.13638 2.00000 26 -10.11759 2.00000 27 -10.11574 2.00000 28 -10.05713 2.00000 29 -10.03939 2.00000 30 -10.00554 2.00000 31 -9.99998 2.00000 32 -9.94681 2.00000 33 -9.94294 2.00000 34 -9.93564 2.00000 35 -9.90484 2.00000 36 -9.88786 2.00000 37 -9.87941 2.00000 38 -9.87341 2.00000 39 -9.87127 2.00000 40 -9.85427 2.00000 41 -9.84466 2.00000 42 -9.83812 2.00000 43 -9.78095 2.00000 44 -9.75213 2.00000 45 -9.71910 2.00000 46 -9.65449 2.00000 47 -9.64352 2.00000 48 -9.50698 2.00000 49 -9.50158 2.00000 50 -9.48828 2.00000 51 -9.48417 2.00000 52 -9.47258 2.00000 53 -9.44573 2.00000 54 -9.35631 2.00000 55 -9.25575 2.00000 56 -9.24478 2.00000 57 -9.23760 2.00000 58 -9.20542 2.00000 59 -9.19332 2.00000 60 -9.17810 2.00000 61 -9.14900 2.00000 62 -9.14709 2.00000 63 -9.13752 2.00000 64 -9.13255 2.00000 65 -9.10770 2.00000 66 -9.10479 2.00000 67 -9.09728 2.00000 68 -9.08273 2.00000 69 -9.07069 2.00000 70 -9.03943 2.00000 71 -9.02602 2.00000 72 -9.00475 2.00000 73 -8.98683 2.00000 74 -8.98389 2.00000 75 -8.98101 2.00000 76 -8.93350 2.00000 77 -8.92255 2.00000 78 -8.87889 2.00000 79 -8.85703 2.00000 80 -8.83004 2.00000 81 -8.81797 2.00000 82 -8.74766 2.00000 83 -8.73949 2.00000 84 -8.70149 2.00000 85 -8.68395 2.00000 86 -8.66714 2.00000 87 -8.65074 2.00000 88 -8.64442 2.00000 89 -8.57067 2.00000 90 -8.55921 2.00000 91 -8.51400 2.00000 92 -8.50043 2.00000 93 -8.43737 2.00000 94 -8.43735 2.00000 95 -8.39886 2.00000 96 -8.39757 2.00000 97 -8.35182 2.00000 98 -8.34727 2.00000 99 -8.30050 2.00000 100 -8.30009 2.00000 101 -8.27958 2.00000 102 -8.25981 2.00000 103 -8.24723 2.00000 104 -8.23801 2.00000 105 -8.23193 2.00000 106 -8.21430 2.00000 107 -8.17710 2.00000 108 -8.17642 2.00000 109 -8.16141 2.00000 110 -8.12460 2.00000 111 -8.10370 2.00000 112 -8.09254 2.00000 113 -8.07907 2.00000 114 -8.05961 2.00000 115 -8.05908 2.00000 116 -8.04897 2.00000 117 -8.02952 2.00000 118 -8.02691 2.00000 119 -7.99502 2.00000 120 -7.94487 2.00000 121 -7.93225 2.00000 122 -7.92893 2.00000 123 -7.90468 2.00000 124 -7.90186 2.00000 125 -7.68766 2.00000 126 -7.62997 2.00000 127 -7.59198 2.00000 128 -7.58225 2.00000 129 -7.56921 2.00000 130 -7.55747 2.00000 131 -7.54629 2.00000 132 -7.53276 2.00000 133 -7.53011 2.00000 134 -7.48699 2.00000 135 -7.48456 2.00000 136 -7.45931 2.00000 137 -7.44652 2.00000 138 -7.42700 2.00000 139 -7.40010 2.00000 140 -7.38244 2.00000 141 -7.36390 2.00000 142 -7.32389 2.00000 143 -7.31428 2.00000 144 -7.28503 2.00000 145 -7.26870 2.00000 146 -7.26149 2.00000 147 -7.25256 2.00000 148 -7.24544 2.00000 149 -7.23187 2.00000 150 -7.20750 2.00000 151 -7.17654 2.00000 152 -7.16259 2.00000 153 -7.15740 2.00000 154 -7.14831 2.00000 155 -7.13459 2.00000 156 -7.10476 2.00000 157 -7.10431 2.00000 158 -7.04355 2.00000 159 -7.04088 2.00000 160 -7.01819 2.00000 161 -7.00555 2.00000 162 -6.99762 2.00000 163 -6.98783 2.00000 164 -6.98404 2.00000 165 -6.98054 2.00000 166 -6.95284 2.00000 167 -6.94778 2.00000 168 -6.93522 2.00000 169 -6.93061 2.00000 170 -6.92289 2.00000 171 -6.92192 2.00000 172 -6.91832 2.00000 173 -6.91362 2.00000 174 -6.90846 2.00000 175 -6.89546 2.00000 176 -6.89295 2.00000 177 -6.88169 2.00000 178 -6.87614 2.00000 179 -6.87364 2.00000 180 -6.86642 2.00000 181 -6.85811 2.00000 182 -6.85007 2.00000 183 -6.84946 2.00000 184 -6.84011 2.00000 185 -6.83784 2.00000 186 -6.80248 2.00000 187 -6.79816 2.00000 188 -6.76407 2.00000 189 -6.74204 2.00000 190 -6.65323 2.00000 191 -6.63052 2.00000 192 -6.60869 2.00000 193 -6.58251 2.00000 194 -6.57770 2.00000 195 -6.56053 2.00000 196 -6.55731 2.00000 197 -6.55506 2.00000 198 -6.50385 2.00000 199 -6.46370 2.00000 200 -6.44282 2.00000 201 -6.34928 2.00000 202 -6.34322 2.00000 203 -6.33704 2.00000 204 -6.30216 2.00000 205 -5.94491 2.00000 206 -5.89447 2.00000 207 -5.73734 2.00000 208 -5.71464 2.00000 209 -5.70410 2.00000 210 -5.56248 2.00000 211 -5.17580 2.00000 212 -4.50506 2.00000 213 -4.40919 1.99270 214 -4.29700 0.00729 215 -4.23189 0.00001 216 -4.10918 0.00000 217 -4.03206 0.00000 218 -3.96207 0.00000 219 -3.79302 0.00000 220 -3.65230 0.00000 221 -3.60762 0.00000 222 -3.49099 0.00000 223 -3.05935 0.00000 224 -2.85092 0.00000 225 -2.36385 0.00000 226 -2.25686 0.00000 227 -2.12248 0.00000 228 -2.09034 0.00000 229 -1.86184 0.00000 230 -1.84531 0.00000 231 -1.56045 0.00000 232 -1.37706 0.00000 233 -1.09341 0.00000 234 -1.07118 0.00000 235 -0.51158 0.00000 236 -0.47521 0.00000 237 -0.26398 0.00000 238 -0.23853 0.00000 239 0.54451 0.00000 240 0.60698 0.00000 241 0.77779 0.00000 242 0.82072 0.00000 243 1.02832 0.00000 244 1.12874 0.00000 245 1.19073 0.00000 246 1.28760 0.00000 247 1.30393 0.00000 248 1.53767 0.00000 249 1.67758 0.00000 Total Charge: -0.000000 electrons Dipole Moment: [-0.23725162 -0.07171256 -0.07171267] Forces in eV/Ang: 0 Au 0.03810 0.01345 0.01352 1 Au 0.00972 0.00605 0.00601 2 Au -0.02558 -0.00326 0.01677 3 Au 0.00195 -0.05122 -0.02163 4 Au -0.02556 0.01679 -0.00329 5 Au 0.00193 -0.02163 -0.05120 6 Au 0.01523 -0.01088 -0.03040 7 Au -0.00406 0.04420 -0.01092 8 Au -0.03386 0.00091 -0.00539 9 Au 0.00644 0.03144 -0.01992 10 Au -0.00053 0.01271 0.06721 11 Au 0.00934 -0.00941 -0.02501 12 Au -0.01849 0.02381 0.00749 13 Au -0.00214 -0.02543 -0.02651 14 Au 0.04604 0.02889 -0.01622 15 Au -0.01911 0.01260 0.04115 16 Au 0.00057 -0.00448 -0.00468 17 Au -0.01636 -0.01387 0.03198 18 Au 0.01524 -0.03041 -0.01089 19 Au -0.03387 -0.00538 0.00095 20 Au -0.00408 -0.01091 0.04419 21 Au 0.00643 -0.01992 0.03144 22 Au 0.04616 -0.01618 0.02895 23 Au -0.01915 0.04117 0.01263 24 Au 0.00062 -0.00468 -0.00452 25 Au -0.01642 0.03198 -0.01395 26 Au -0.00059 0.06712 0.01274 27 Au 0.00936 -0.02503 -0.00943 28 Au -0.01856 0.00757 0.02380 29 Au -0.00211 -0.02649 -0.02543 30 Au -0.06907 0.02086 0.02086 31 Au -0.01480 -0.01604 0.00821 32 Au -0.01480 0.00818 -0.01605 33 Au 0.03455 0.00428 0.00428 34 Au -0.03003 -0.00168 -0.00172 35 Au 0.01650 -0.01650 0.00447 36 Au 0.01655 0.00448 -0.01656 37 Au -0.00158 -0.00839 -0.00839 38 C -0.14162 0.01392 0.01398 39 O 0.17807 -0.05652 -0.05647 Forces in eV/Ang: 0 Au 0.03810 0.01345 0.01352 1 Au 0.00972 0.00605 0.00601 2 Au -0.02558 -0.00326 0.01677 3 Au 0.00195 -0.05122 -0.02163 4 Au -0.02556 0.01679 -0.00329 5 Au 0.00193 -0.02163 -0.05120 6 Au 0.01523 -0.01088 -0.03040 7 Au -0.00406 0.04420 -0.01092 8 Au -0.03386 0.00091 -0.00539 9 Au 0.00644 0.03144 -0.01992 10 Au -0.00053 0.01271 0.06721 11 Au 0.00934 -0.00941 -0.02501 12 Au -0.01849 0.02381 0.00749 13 Au -0.00214 -0.02543 -0.02651 14 Au 0.04604 0.02889 -0.01622 15 Au -0.01911 0.01260 0.04115 16 Au 0.00057 -0.00448 -0.00468 17 Au -0.01636 -0.01387 0.03198 18 Au 0.01524 -0.03041 -0.01089 19 Au -0.03387 -0.00538 0.00095 20 Au -0.00408 -0.01091 0.04419 21 Au 0.00643 -0.01992 0.03144 22 Au 0.04616 -0.01618 0.02895 23 Au -0.01915 0.04117 0.01263 24 Au 0.00062 -0.00468 -0.00452 25 Au -0.01642 0.03198 -0.01395 26 Au -0.00059 0.06712 0.01274 27 Au 0.00936 -0.02503 -0.00943 28 Au -0.01856 0.00757 0.02380 29 Au -0.00211 -0.02649 -0.02543 30 Au -0.06907 0.02086 0.02086 31 Au -0.01480 -0.01604 0.00821 32 Au -0.01480 0.00818 -0.01605 33 Au 0.03455 0.00428 0.00428 34 Au -0.03003 -0.00168 -0.00172 35 Au 0.01650 -0.01650 0.00447 36 Au 0.01655 0.00448 -0.01656 37 Au -0.00158 -0.00839 -0.00839 38 C -0.14162 0.01392 0.01398 39 O 0.17807 -0.05652 -0.05647 Positions: 0 Au 11.0720 10.0365 10.0365 1 Au 7.1057 10.0312 10.0312 2 Au 9.0054 12.0243 10.0234 3 Au 9.1148 8.0244 10.0192 4 Au 9.0054 10.0234 12.0243 5 Au 9.1148 10.0192 8.0244 6 Au 8.9681 12.0483 14.0680 7 Au 9.1126 12.0465 5.9748 8 Au 9.0561 7.9875 14.0149 9 Au 9.1327 7.9818 5.9800 10 Au 13.1694 10.0090 12.0893 11 Au 13.1247 10.0230 8.0175 12 Au 5.0830 9.9922 12.0404 13 Au 5.1665 10.0039 8.0128 14 Au 11.0121 13.9805 10.0471 15 Au 11.1163 5.9913 10.0198 16 Au 7.0087 14.0829 9.9824 17 Au 7.1582 5.9657 10.0237 18 Au 8.9681 14.0680 12.0483 19 Au 9.0561 14.0149 7.9875 20 Au 9.1126 5.9748 12.0465 21 Au 9.1327 5.9800 7.9818 22 Au 11.0121 10.0471 13.9805 23 Au 11.1163 10.0198 5.9912 24 Au 7.0086 9.9824 14.0829 25 Au 7.1582 10.0237 5.9657 26 Au 13.1694 12.0893 10.0089 27 Au 13.1247 8.0176 10.0230 28 Au 5.0830 12.0404 9.9922 29 Au 5.1665 8.0128 10.0038 30 Au 11.1195 12.1630 12.1630 31 Au 11.2250 12.1290 7.9297 32 Au 11.2250 7.9297 12.1290 33 Au 11.2342 7.9022 7.9022 34 Au 6.8829 12.1694 12.1694 35 Au 6.8806 12.2350 7.7673 36 Au 6.8806 7.7673 12.2350 37 Au 6.9929 7.8419 7.8419 38 C 14.3456 11.8395 11.8395 39 O 14.8611 12.5964 12.5964 .------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | Au | | | Au Au Au | | | Au Au O | | | Au C | | | Au AuAu Au Au | | | AuAu Au Au Au | | | Au Au Au | | | Au | | | Au Au Au AuAu | | | AuAu Au Au Au | | | Au AuAu | | | Au Au | | | Au | | .--------------Au--------------------------------. | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / |/ / *------------------------------------------------* Unit Cell: Periodic Length Points Spacing ----------------------------------------- x-axis no 20.0000 112 0.1786 y-axis no 20.0000 112 0.1786 z-axis no 20.0000 112 0.1786 Using the PBE Exchange-Correlation Functional. Spin-Paired Calculation Au-setup: name : Gold id : b12133f335f6ca0d89c4b1ccaa844e9a Z : 79 valence: 11 core : 68 charge : 0.0 file : /home/camp/askhl/setups/Au.PBE.gz cutoffs: 1.32(comp), 2.33(filt), 2.81(core), lmax=2 valence states: energy radius 6s(1) -5.728 1.323 6p(0) -0.775 1.323 5d(10) -6.891 1.323 *s 21.484 1.323 *p 26.436 1.323 *d 20.321 1.323 C-setup: name : Carbon id : 4aa54d4b901d75f77cc0ea3eec22967b Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/camp/askhl/setups/C.PBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2) -13.751 0.635 2p(2) -5.284 0.635 *s 13.461 0.635 *p 21.927 0.635 *d 0.000 0.635 O-setup: name : Oxygen id : c7d727ddbf81696289a2bba6bb064aec Z : 8 valence: 6 core : 2 charge : 0.0 file : /home/camp/askhl/setups/O.PBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -23.961 0.741 2p(4) -9.029 0.741 *s 3.251 0.741 *p 18.182 0.741 *d 0.000 0.741 Total Charge: 0.000000 Fermi Temperature: 0.010000 Mode: lcao Eigen Solver: lcao (direct) Diagonalizer: Lapack Inverse Cholesky: Lapack Poisson Solver: GaussSeidel (Mehrstellen finite-difference stencil) Interpolation: 6th Order Reference Energy: -19633809.731714 Gamma Point Calculation Using Domain Decomposition: 2 x 2 x 1 1 k-point in the Irreducible Part of the Brillouin Zone (total: 1) Linear Mixing Parameter: 0.1 Pulay Mixing with 5 Old Densities Damping of Long Wave Oscillations: 100 Convergence Criteria: Total Energy Change per Atom: 0.001 eV / atom Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 250 Bands to Converge: Occupied States Only Number of Valence Electrons: 428 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 05:15:18 -78.97673 2 5 iter: 2 05:15:38 -3.6 -78.97721 2 2 iter: 3 05:15:57 -3.8 -78.97698 2 2 iter: 4 05:16:17 -4.0 -78.97607 2 2 iter: 5 05:16:36 -4.2 -78.97664 2 2 ------------------------------------ Converged After 5 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -19633809.73171) ------------------------- Kinetic: -480.14459 Potential: +457.31220 External: +0.00000 XC: -57.42482 Entropy (-ST): -0.00154 Local: +1.28134 ------------------------- Free Energy: -78.97742 Zero Kelvin: -78.97664 Fermi Level: -4.35532274744 Band Eigenvalues Occupancy 0 -27.88432 2.00000 1 -14.57431 2.00000 2 -12.94060 2.00000 3 -11.97791 2.00000 4 -11.75237 2.00000 5 -11.73266 2.00000 6 -11.60097 2.00000 7 -11.43731 2.00000 8 -11.03813 2.00000 9 -10.97367 2.00000 10 -10.94189 2.00000 11 -10.88539 2.00000 12 -10.81515 2.00000 13 -10.74075 2.00000 14 -10.70464 2.00000 15 -10.69142 2.00000 16 -10.66711 2.00000 17 -10.63479 2.00000 18 -10.62266 2.00000 19 -10.47094 2.00000 20 -10.45054 2.00000 21 -10.43527 2.00000 22 -10.31779 2.00000 23 -10.27806 2.00000 24 -10.26450 2.00000 25 -10.14069 2.00000 26 -10.12087 2.00000 27 -10.11835 2.00000 28 -10.05992 2.00000 29 -10.03801 2.00000 30 -10.00822 2.00000 31 -9.99918 2.00000 32 -9.94911 2.00000 33 -9.94492 2.00000 34 -9.93720 2.00000 35 -9.90575 2.00000 36 -9.88989 2.00000 37 -9.88139 2.00000 38 -9.87532 2.00000 39 -9.87362 2.00000 40 -9.85556 2.00000 41 -9.84623 2.00000 42 -9.84079 2.00000 43 -9.78271 2.00000 44 -9.75454 2.00000 45 -9.72608 2.00000 46 -9.65650 2.00000 47 -9.64467 2.00000 48 -9.50616 2.00000 49 -9.50402 2.00000 50 -9.49172 2.00000 51 -9.48871 2.00000 52 -9.47097 2.00000 53 -9.44566 2.00000 54 -9.35973 2.00000 55 -9.25560 2.00000 56 -9.24593 2.00000 57 -9.23631 2.00000 58 -9.20727 2.00000 59 -9.19333 2.00000 60 -9.17733 2.00000 61 -9.15275 2.00000 62 -9.15003 2.00000 63 -9.14143 2.00000 64 -9.13525 2.00000 65 -9.11136 2.00000 66 -9.10729 2.00000 67 -9.09605 2.00000 68 -9.08425 2.00000 69 -9.07159 2.00000 70 -9.03988 2.00000 71 -9.03035 2.00000 72 -9.00591 2.00000 73 -8.98971 2.00000 74 -8.98613 2.00000 75 -8.98040 2.00000 76 -8.93337 2.00000 77 -8.92674 2.00000 78 -8.88132 2.00000 79 -8.85917 2.00000 80 -8.83336 2.00000 81 -8.81995 2.00000 82 -8.74726 2.00000 83 -8.73893 2.00000 84 -8.69947 2.00000 85 -8.68487 2.00000 86 -8.67099 2.00000 87 -8.65943 2.00000 88 -8.64733 2.00000 89 -8.57176 2.00000 90 -8.56113 2.00000 91 -8.51643 2.00000 92 -8.50742 2.00000 93 -8.44244 2.00000 94 -8.43889 2.00000 95 -8.40326 2.00000 96 -8.39875 2.00000 97 -8.35346 2.00000 98 -8.34914 2.00000 99 -8.30472 2.00000 100 -8.30295 2.00000 101 -8.28175 2.00000 102 -8.26162 2.00000 103 -8.24945 2.00000 104 -8.24225 2.00000 105 -8.23322 2.00000 106 -8.21788 2.00000 107 -8.18324 2.00000 108 -8.17946 2.00000 109 -8.16376 2.00000 110 -8.12594 2.00000 111 -8.10408 2.00000 112 -8.09448 2.00000 113 -8.08152 2.00000 114 -8.06268 2.00000 115 -8.06091 2.00000 116 -8.05171 2.00000 117 -8.03014 2.00000 118 -8.02849 2.00000 119 -7.99830 2.00000 120 -7.94932 2.00000 121 -7.93628 2.00000 122 -7.92769 2.00000 123 -7.91044 2.00000 124 -7.90712 2.00000 125 -7.69456 2.00000 126 -7.63656 2.00000 127 -7.59575 2.00000 128 -7.58545 2.00000 129 -7.57083 2.00000 130 -7.56154 2.00000 131 -7.54833 2.00000 132 -7.53468 2.00000 133 -7.53098 2.00000 134 -7.48649 2.00000 135 -7.48505 2.00000 136 -7.46069 2.00000 137 -7.44926 2.00000 138 -7.42873 2.00000 139 -7.40341 2.00000 140 -7.38395 2.00000 141 -7.36689 2.00000 142 -7.32620 2.00000 143 -7.31679 2.00000 144 -7.28655 2.00000 145 -7.27131 2.00000 146 -7.26582 2.00000 147 -7.25334 2.00000 148 -7.24769 2.00000 149 -7.23325 2.00000 150 -7.20891 2.00000 151 -7.17713 2.00000 152 -7.16532 2.00000 153 -7.15770 2.00000 154 -7.14980 2.00000 155 -7.13798 2.00000 156 -7.10683 2.00000 157 -7.10607 2.00000 158 -7.04932 2.00000 159 -7.04263 2.00000 160 -7.01788 2.00000 161 -7.00656 2.00000 162 -6.99860 2.00000 163 -6.98806 2.00000 164 -6.98610 2.00000 165 -6.98108 2.00000 166 -6.95278 2.00000 167 -6.95056 2.00000 168 -6.93613 2.00000 169 -6.93292 2.00000 170 -6.92342 2.00000 171 -6.92299 2.00000 172 -6.92039 2.00000 173 -6.91458 2.00000 174 -6.90973 2.00000 175 -6.89535 2.00000 176 -6.89509 2.00000 177 -6.88181 2.00000 178 -6.87767 2.00000 179 -6.87377 2.00000 180 -6.86794 2.00000 181 -6.85994 2.00000 182 -6.85211 2.00000 183 -6.85166 2.00000 184 -6.84258 2.00000 185 -6.84088 2.00000 186 -6.80508 2.00000 187 -6.79920 2.00000 188 -6.76631 2.00000 189 -6.74330 2.00000 190 -6.65511 2.00000 191 -6.63111 2.00000 192 -6.61086 2.00000 193 -6.58714 2.00000 194 -6.57939 2.00000 195 -6.56286 2.00000 196 -6.55598 2.00000 197 -6.55587 2.00000 198 -6.50444 2.00000 199 -6.46470 2.00000 200 -6.44370 2.00000 201 -6.35016 2.00000 202 -6.34619 2.00000 203 -6.33973 2.00000 204 -6.30309 2.00000 205 -5.94314 2.00000 206 -5.89520 2.00000 207 -5.73917 2.00000 208 -5.72113 2.00000 209 -5.70483 2.00000 210 -5.56395 2.00000 211 -5.16772 2.00000 212 -4.50924 2.00000 213 -4.40583 1.98728 214 -4.30481 0.01271 215 -4.23303 0.00001 216 -4.10729 0.00000 217 -4.03796 0.00000 218 -3.96352 0.00000 219 -3.79163 0.00000 220 -3.65310 0.00000 221 -3.61110 0.00000 222 -3.49162 0.00000 223 -3.04665 0.00000 224 -2.85232 0.00000 225 -2.36353 0.00000 226 -2.26247 0.00000 227 -2.12307 0.00000 228 -2.09045 0.00000 229 -1.85687 0.00000 230 -1.85458 0.00000 231 -1.56046 0.00000 232 -1.37733 0.00000 233 -1.09679 0.00000 234 -1.07086 0.00000 235 -0.51217 0.00000 236 -0.48225 0.00000 237 -0.26398 0.00000 238 -0.24522 0.00000 239 0.54416 0.00000 240 0.60670 0.00000 241 0.77823 0.00000 242 0.82044 0.00000 243 1.03012 0.00000 244 1.12610 0.00000 245 1.19159 0.00000 246 1.28294 0.00000 247 1.30323 0.00000 248 1.52723 0.00000 249 1.67376 0.00000 Total Charge: 0.000000 electrons Dipole Moment: [-0.24098172 -0.07360354 -0.07374015] Forces in eV/Ang: 0 Au 0.02422 -0.00335 -0.00324 1 Au 0.01491 0.00930 0.00940 2 Au -0.04343 -0.00406 0.01540 3 Au 0.01319 -0.03602 -0.01694 4 Au -0.04348 0.01532 -0.00396 5 Au 0.01317 -0.01702 -0.03588 6 Au 0.00491 -0.00694 -0.00368 7 Au -0.01067 0.01252 -0.01436 8 Au -0.01498 0.02274 0.00740 9 Au 0.00443 0.02023 -0.01950 10 Au 0.00153 -0.03885 0.05335 11 Au 0.00843 -0.00605 -0.00368 12 Au -0.02982 0.01749 0.00289 13 Au -0.00725 -0.01594 -0.01442 14 Au 0.01899 0.04068 -0.01916 15 Au -0.01852 0.01219 0.03567 16 Au -0.00046 0.00024 -0.00597 17 Au 0.00695 -0.01825 0.03310 18 Au 0.00494 -0.00378 -0.00690 19 Au -0.01495 0.00736 0.02279 20 Au -0.01073 -0.01446 0.01252 21 Au 0.00445 -0.01965 0.02030 22 Au 0.01903 -0.01917 0.04078 23 Au -0.01858 0.03570 0.01239 24 Au -0.00043 -0.00601 0.00027 25 Au 0.00689 0.03305 -0.01824 26 Au 0.00146 0.05321 -0.03881 27 Au 0.00848 -0.00380 -0.00605 28 Au -0.02992 0.00290 0.01756 29 Au -0.00721 -0.01448 -0.01586 30 Au -0.06506 0.02134 0.02141 31 Au -0.00243 -0.01560 0.00887 32 Au -0.00246 0.00877 -0.01556 33 Au 0.02814 0.01857 0.01866 34 Au -0.01696 -0.00207 -0.00201 35 Au 0.01472 -0.00362 -0.00707 36 Au 0.01479 -0.00705 -0.00366 37 Au 0.01202 -0.01322 -0.01311 38 C 0.06966 0.04459 0.04467 39 O 0.10455 -0.15175 -0.15165 Forces in eV/Ang: 0 Au 0.02422 -0.00335 -0.00324 1 Au 0.01491 0.00930 0.00940 2 Au -0.04343 -0.00406 0.01540 3 Au 0.01319 -0.03602 -0.01694 4 Au -0.04348 0.01532 -0.00396 5 Au 0.01317 -0.01702 -0.03588 6 Au 0.00491 -0.00694 -0.00368 7 Au -0.01067 0.01252 -0.01436 8 Au -0.01498 0.02274 0.00740 9 Au 0.00443 0.02023 -0.01950 10 Au 0.00153 -0.03885 0.05335 11 Au 0.00843 -0.00605 -0.00368 12 Au -0.02982 0.01749 0.00289 13 Au -0.00725 -0.01594 -0.01442 14 Au 0.01899 0.04068 -0.01916 15 Au -0.01852 0.01219 0.03567 16 Au -0.00046 0.00024 -0.00597 17 Au 0.00695 -0.01825 0.03310 18 Au 0.00494 -0.00378 -0.00690 19 Au -0.01495 0.00736 0.02279 20 Au -0.01073 -0.01446 0.01252 21 Au 0.00445 -0.01965 0.02030 22 Au 0.01903 -0.01917 0.04078 23 Au -0.01858 0.03570 0.01239 24 Au -0.00043 -0.00601 0.00027 25 Au 0.00689 0.03305 -0.01824 26 Au 0.00146 0.05321 -0.03881 27 Au 0.00848 -0.00380 -0.00605 28 Au -0.02992 0.00290 0.01756 29 Au -0.00721 -0.01448 -0.01586 30 Au -0.06506 0.02134 0.02141 31 Au -0.00243 -0.01560 0.00887 32 Au -0.00246 0.00877 -0.01556 33 Au 0.02814 0.01857 0.01866 34 Au -0.01696 -0.00207 -0.00201 35 Au 0.01472 -0.00362 -0.00707 36 Au 0.01479 -0.00705 -0.00366 37 Au 0.01202 -0.01322 -0.01311 38 C 0.06966 0.04459 0.04467 39 O 0.10455 -0.15175 -0.15165 Positions: 0 Au 11.0716 10.0363 10.0363 1 Au 7.1057 10.0315 10.0315 2 Au 9.0054 12.0244 10.0240 3 Au 9.1140 8.0233 10.0187 4 Au 9.0054 10.0240 12.0244 5 Au 9.1140 10.0187 8.0233 6 Au 8.9671 12.0477 14.0655 7 Au 9.1131 12.0510 5.9747 8 Au 9.0524 7.9875 14.0150 9 Au 9.1342 7.9838 5.9800 10 Au 13.1691 10.0109 12.0906 11 Au 13.1246 10.0234 8.0162 12 Au 5.0842 9.9920 12.0408 13 Au 5.1681 10.0016 8.0115 14 Au 11.0139 13.9791 10.0469 15 Au 11.1168 5.9913 10.0230 16 Au 7.0081 14.0837 9.9837 17 Au 7.1573 5.9648 10.0249 18 Au 8.9671 14.0655 12.0477 19 Au 9.0524 14.0150 7.9875 20 Au 9.1131 5.9748 12.0510 21 Au 9.1342 5.9800 7.9838 22 Au 11.0139 10.0469 13.9791 23 Au 11.1168 10.0230 5.9913 24 Au 7.0081 9.9837 14.0837 25 Au 7.1573 10.0249 5.9648 26 Au 13.1691 12.0906 10.0109 27 Au 13.1246 8.0163 10.0233 28 Au 5.0843 12.0408 9.9920 29 Au 5.1681 8.0115 10.0016 30 Au 11.1165 12.1639 12.1639 31 Au 11.2240 12.1290 7.9310 32 Au 11.2240 7.9310 12.1289 33 Au 11.2355 7.9019 7.9018 34 Au 6.8794 12.1706 12.1706 35 Au 6.8801 12.2342 7.7683 36 Au 6.8801 7.7683 12.2342 37 Au 6.9931 7.8408 7.8407 38 C 14.3470 11.8294 11.8293 39 O 14.8824 12.5811 12.5811 .------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | Au | | | Au Au | | | Au Au Au O | | | Au C | | | Au AuAu Au Au | | | AuAu Au Au Au | | | Au Au Au | | | Au | | | Au Au Au AuAu | | | AuAu Au Au Au | | | Au AuAu | | | Au Au | | | Au | | .--------------Au--------------------------------. | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / |/ / *------------------------------------------------* Unit Cell: Periodic Length Points Spacing ----------------------------------------- x-axis no 20.0000 112 0.1786 y-axis no 20.0000 112 0.1786 z-axis no 20.0000 112 0.1786 Using the PBE Exchange-Correlation Functional. Spin-Paired Calculation Au-setup: name : Gold id : b12133f335f6ca0d89c4b1ccaa844e9a Z : 79 valence: 11 core : 68 charge : 0.0 file : /home/camp/askhl/setups/Au.PBE.gz cutoffs: 1.32(comp), 2.33(filt), 2.81(core), lmax=2 valence states: energy radius 6s(1) -5.728 1.323 6p(0) -0.775 1.323 5d(10) -6.891 1.323 *s 21.484 1.323 *p 26.436 1.323 *d 20.321 1.323 C-setup: name : Carbon id : 4aa54d4b901d75f77cc0ea3eec22967b Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/camp/askhl/setups/C.PBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2) -13.751 0.635 2p(2) -5.284 0.635 *s 13.461 0.635 *p 21.927 0.635 *d 0.000 0.635 O-setup: name : Oxygen id : c7d727ddbf81696289a2bba6bb064aec Z : 8 valence: 6 core : 2 charge : 0.0 file : /home/camp/askhl/setups/O.PBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -23.961 0.741 2p(4) -9.029 0.741 *s 3.251 0.741 *p 18.182 0.741 *d 0.000 0.741 Total Charge: 0.000000 Fermi Temperature: 0.010000 Mode: lcao Eigen Solver: lcao (direct) Diagonalizer: Lapack Inverse Cholesky: Lapack Poisson Solver: GaussSeidel (Mehrstellen finite-difference stencil) Interpolation: 6th Order Reference Energy: -19633809.731714 Gamma Point Calculation Using Domain Decomposition: 2 x 2 x 1 1 k-point in the Irreducible Part of the Brillouin Zone (total: 1) Linear Mixing Parameter: 0.1 Pulay Mixing with 5 Old Densities Damping of Long Wave Oscillations: 100 Convergence Criteria: Total Energy Change per Atom: 0.001 eV / atom Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 250 Bands to Converge: Occupied States Only Number of Valence Electrons: 428 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 05:17:31 -78.98142 2 5 iter: 2 05:17:50 -3.6 -78.98215 2 2 iter: 3 05:18:10 -3.9 -78.98154 2 2 iter: 4 05:18:29 -4.0 -78.98068 2 2 ------------------------------------ Converged After 4 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -19633809.73171) ------------------------- Kinetic: -480.49738 Potential: +457.66552 External: +0.00000 XC: -57.41296 Entropy (-ST): -0.00165 Local: +1.26497 ------------------------- Free Energy: -78.98151 Zero Kelvin: -78.98068 Fermi Level: -4.35648719095 Band Eigenvalues Occupancy 0 -27.83010 2.00000 1 -14.59672 2.00000 2 -12.94057 2.00000 3 -11.96898 2.00000 4 -11.75322 2.00000 5 -11.73454 2.00000 6 -11.60249 2.00000 7 -11.43238 2.00000 8 -11.02464 2.00000 9 -10.97350 2.00000 10 -10.94288 2.00000 11 -10.88560 2.00000 12 -10.81568 2.00000 13 -10.74278 2.00000 14 -10.70593 2.00000 15 -10.69120 2.00000 16 -10.67024 2.00000 17 -10.63365 2.00000 18 -10.62027 2.00000 19 -10.47251 2.00000 20 -10.45263 2.00000 21 -10.43605 2.00000 22 -10.31878 2.00000 23 -10.27949 2.00000 24 -10.26593 2.00000 25 -10.14357 2.00000 26 -10.12336 2.00000 27 -10.11847 2.00000 28 -10.06369 2.00000 29 -10.03941 2.00000 30 -10.01039 2.00000 31 -9.99996 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-0.03799 0.01288 -0.00418 13 Au -0.01182 -0.00238 -0.00974 14 Au 0.00732 0.04950 -0.02077 15 Au -0.02372 0.01406 0.03014 16 Au -0.00477 0.00305 -0.00998 17 Au 0.01989 -0.02127 0.03698 18 Au 0.00344 0.01531 -0.00898 19 Au 0.00326 0.01367 0.03286 20 Au -0.01996 -0.01043 -0.01145 21 Au 0.00000 -0.01353 0.02011 22 Au 0.00740 -0.02068 0.04951 23 Au -0.02374 0.03023 0.01408 24 Au -0.00473 -0.00998 0.00298 25 Au 0.01994 0.03701 -0.02127 26 Au -0.01880 0.05199 -0.04691 27 Au 0.01042 -0.00088 -0.01318 28 Au -0.03799 -0.00409 0.01287 29 Au -0.01182 -0.00969 -0.00238 30 Au -0.02688 0.01888 0.01878 31 Au -0.00892 -0.01508 0.00284 32 Au -0.00885 0.00281 -0.01506 33 Au 0.02373 0.02190 0.02182 34 Au -0.01410 0.00090 0.00079 35 Au 0.01629 -0.00459 -0.01324 36 Au 0.01622 -0.01321 -0.00461 37 Au 0.02389 -0.01814 -0.01824 38 C 0.17847 0.19734 0.19753 39 O 0.01133 -0.22767 -0.22761 Forces in eV/Ang: 0 Au 0.02007 -0.00922 -0.00946 1 Au 0.02027 0.00859 0.00849 2 Au -0.04982 -0.00837 -0.00159 3 Au 0.01630 -0.03155 -0.00519 4 Au -0.04986 -0.00141 -0.00848 5 Au 0.01639 -0.00501 -0.03168 6 Au 0.00345 -0.00891 0.01525 7 Au -0.01991 -0.01145 -0.01036 8 Au 0.00319 0.03284 0.01369 9 Au -0.00001 0.02019 -0.01356 10 Au -0.01868 -0.04681 0.05195 11 Au 0.01038 -0.01308 -0.00094 12 Au -0.03799 0.01288 -0.00418 13 Au -0.01182 -0.00238 -0.00974 14 Au 0.00732 0.04950 -0.02077 15 Au -0.02372 0.01406 0.03014 16 Au -0.00477 0.00305 -0.00998 17 Au 0.01989 -0.02127 0.03698 18 Au 0.00344 0.01531 -0.00898 19 Au 0.00326 0.01367 0.03286 20 Au -0.01996 -0.01043 -0.01145 21 Au 0.00000 -0.01353 0.02011 22 Au 0.00740 -0.02068 0.04951 23 Au -0.02374 0.03023 0.01408 24 Au -0.00473 -0.00998 0.00298 25 Au 0.01994 0.03701 -0.02127 26 Au -0.01880 0.05199 -0.04691 27 Au 0.01042 -0.00088 -0.01318 28 Au -0.03799 -0.00409 0.01287 29 Au -0.01182 -0.00969 -0.00238 30 Au -0.02688 0.01888 0.01878 31 Au -0.00892 -0.01508 0.00284 32 Au -0.00885 0.00281 -0.01506 33 Au 0.02373 0.02190 0.02182 34 Au -0.01410 0.00090 0.00079 35 Au 0.01629 -0.00459 -0.01324 36 Au 0.01622 -0.01321 -0.00461 37 Au 0.02389 -0.01814 -0.01824 38 C 0.17847 0.19734 0.19753 39 O 0.01133 -0.22767 -0.22761 Positions: 0 Au 11.0707 10.0375 10.0375 1 Au 7.1056 10.0321 10.0321 2 Au 9.0007 12.0258 10.0258 3 Au 9.1144 8.0216 10.0185 4 Au 9.0007 10.0258 12.0258 5 Au 9.1144 10.0185 8.0216 6 Au 8.9639 12.0486 14.0641 7 Au 9.1138 12.0557 5.9753 8 Au 9.0480 7.9887 14.0167 9 Au 9.1377 7.9870 5.9794 10 Au 13.1671 10.0096 12.0931 11 Au 13.1262 10.0233 8.0149 12 Au 5.0843 9.9921 12.0412 13 Au 5.1717 9.9996 8.0092 14 Au 11.0137 13.9790 10.0474 15 Au 11.1178 5.9930 10.0276 16 Au 7.0056 14.0866 9.9843 17 Au 7.1584 5.9627 10.0272 18 Au 8.9639 14.0641 12.0486 19 Au 9.0480 14.0167 7.9887 20 Au 9.1138 5.9753 12.0557 21 Au 9.1377 5.9795 7.9870 22 Au 11.0137 10.0474 13.9790 23 Au 11.1178 10.0276 5.9930 24 Au 7.0056 9.9843 14.0866 25 Au 7.1584 10.0272 5.9627 26 Au 13.1671 12.0931 10.0095 27 Au 13.1262 8.0149 10.0233 28 Au 5.0843 12.0412 9.9921 29 Au 5.1717 8.0093 9.9996 30 Au 11.1101 12.1654 12.1654 31 Au 11.2223 12.1293 7.9329 32 Au 11.2223 7.9330 12.1293 33 Au 11.2378 7.9045 7.9045 34 Au 6.8733 12.1725 12.1725 35 Au 6.8800 12.2354 7.7672 36 Au 6.8800 7.7672 12.2354 37 Au 6.9957 7.8393 7.8393 38 C 14.3490 11.8171 11.8171 39 O 14.9100 12.5606 12.5607 .------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | Au | | | Au Au | | | Au Au Au O | | | Au C | | | Au AuAu Au Au | | | AuAu Au Au Au | | | Au Au Au | | | Au | | | Au Au Au AuAu | | | AuAu Au Au Au | | | Au AuAu | | | Au Au | | | Au | | .--------------Au--------------------------------. | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / |/ / *------------------------------------------------* Unit Cell: Periodic Length Points Spacing ----------------------------------------- x-axis no 20.0000 112 0.1786 y-axis no 20.0000 112 0.1786 z-axis no 20.0000 112 0.1786 Using the PBE Exchange-Correlation Functional. Spin-Paired Calculation Au-setup: name : Gold id : b12133f335f6ca0d89c4b1ccaa844e9a Z : 79 valence: 11 core : 68 charge : 0.0 file : /home/camp/askhl/setups/Au.PBE.gz cutoffs: 1.32(comp), 2.33(filt), 2.81(core), lmax=2 valence states: energy radius 6s(1) -5.728 1.323 6p(0) -0.775 1.323 5d(10) -6.891 1.323 *s 21.484 1.323 *p 26.436 1.323 *d 20.321 1.323 C-setup: name : Carbon id : 4aa54d4b901d75f77cc0ea3eec22967b Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/camp/askhl/setups/C.PBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2) -13.751 0.635 2p(2) -5.284 0.635 *s 13.461 0.635 *p 21.927 0.635 *d 0.000 0.635 O-setup: name : Oxygen id : c7d727ddbf81696289a2bba6bb064aec Z : 8 valence: 6 core : 2 charge : 0.0 file : /home/camp/askhl/setups/O.PBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -23.961 0.741 2p(4) -9.029 0.741 *s 3.251 0.741 *p 18.182 0.741 *d 0.000 0.741 Total Charge: 0.000000 Fermi Temperature: 0.010000 Mode: lcao Eigen Solver: lcao (direct) Diagonalizer: Lapack Inverse Cholesky: Lapack Poisson Solver: GaussSeidel (Mehrstellen finite-difference stencil) Interpolation: 6th Order Reference Energy: -19633809.731714 Gamma Point Calculation Using Domain Decomposition: 2 x 2 x 1 1 k-point in the Irreducible Part of the Brillouin Zone (total: 1) Linear Mixing Parameter: 0.1 Pulay Mixing with 5 Old Densities Damping of Long Wave Oscillations: 100 Convergence Criteria: Total Energy Change per Atom: 0.001 eV / atom Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 250 Bands to Converge: Occupied States Only Number of Valence Electrons: 428 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 05:19:22 -78.98703 2 5 iter: 2 05:19:41 -3.6 -78.98767 2 2 iter: 3 05:20:00 -3.8 -78.98716 2 2 iter: 4 05:20:19 -4.0 -78.98640 2 2 iter: 5 05:20:38 -4.3 -78.98623 2 2 ------------------------------------ Converged After 5 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -19633809.73171) ------------------------- Kinetic: -480.30369 Potential: +457.44534 External: +0.00000 XC: -57.39244 Entropy (-ST): -0.00143 Local: +1.26529 ------------------------- Free Energy: -78.98694 Zero Kelvin: -78.98623 Fermi Level: -4.35795275972 Band Eigenvalues Occupancy 0 -27.79295 2.00000 1 -14.60854 2.00000 2 -12.93873 2.00000 3 -11.96007 2.00000 4 -11.75606 2.00000 5 -11.73618 2.00000 6 -11.59893 2.00000 7 -11.42784 2.00000 8 -11.01330 2.00000 9 -10.97124 2.00000 10 -10.94448 2.00000 11 -10.88437 2.00000 12 -10.81617 2.00000 13 -10.74322 2.00000 14 -10.70690 2.00000 15 -10.69030 2.00000 16 -10.67095 2.00000 17 -10.63258 2.00000 18 -10.61675 2.00000 19 -10.47213 2.00000 20 -10.45326 2.00000 21 -10.43575 2.00000 22 -10.31942 2.00000 23 -10.27990 2.00000 24 -10.26521 2.00000 25 -10.14407 2.00000 26 -10.12479 2.00000 27 -10.11957 2.00000 28 -10.06670 2.00000 29 -10.03960 2.00000 30 -10.00998 2.00000 31 -10.00036 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-2.36755 0.00000 226 -2.26328 0.00000 227 -2.12606 0.00000 228 -2.08998 0.00000 229 -1.86363 0.00000 230 -1.85648 0.00000 231 -1.56451 0.00000 232 -1.36749 0.00000 233 -1.09191 0.00000 234 -1.07180 0.00000 235 -0.51528 0.00000 236 -0.48606 0.00000 237 -0.25646 0.00000 238 -0.24837 0.00000 239 0.54224 0.00000 240 0.60468 0.00000 241 0.78834 0.00000 242 0.81744 0.00000 243 1.02864 0.00000 244 1.12460 0.00000 245 1.18841 0.00000 246 1.27482 0.00000 247 1.29890 0.00000 248 1.52657 0.00000 249 1.67619 0.00000 Total Charge: 0.000000 electrons Dipole Moment: [-0.25873917 -0.08088421 -0.0809105 ] Forces in eV/Ang: 0 Au 0.01422 -0.01170 -0.01179 1 Au 0.01228 -0.00723 -0.00721 2 Au -0.02232 -0.01064 -0.02538 3 Au 0.00871 -0.00205 0.00537 4 Au -0.02238 -0.02536 -0.01057 5 Au 0.00874 0.00540 -0.00206 6 Au -0.00202 -0.01620 0.03875 7 Au -0.02484 -0.02525 -0.01030 8 Au 0.02669 0.04383 0.01655 9 Au -0.00409 0.00296 -0.00308 10 Au -0.03024 -0.04623 0.04531 11 Au 0.01102 -0.00443 0.01672 12 Au -0.03814 -0.00445 -0.01343 13 Au -0.01705 0.00684 0.00282 14 Au -0.00976 0.04731 -0.02308 15 Au -0.02137 0.00499 0.02134 16 Au -0.00903 0.00438 -0.00776 17 Au 0.02590 -0.02473 0.03398 18 Au -0.00203 0.03876 -0.01617 19 Au 0.02675 0.01654 0.04382 20 Au -0.02488 -0.01037 -0.02522 21 Au -0.00406 -0.00312 0.00295 22 Au -0.00980 -0.02307 0.04732 23 Au -0.02141 0.02138 0.00508 24 Au -0.00900 -0.00781 0.00435 25 Au 0.02592 0.03396 -0.02472 26 Au -0.03030 0.04531 -0.04629 27 Au 0.01107 0.01670 -0.00448 28 Au -0.03817 -0.01343 -0.00441 29 Au -0.01704 0.00281 0.00688 30 Au 0.01344 0.00558 0.00560 31 Au -0.00916 -0.00964 0.00899 32 Au -0.00918 0.00896 -0.00958 33 Au 0.00566 0.01259 0.01259 34 Au -0.00666 0.00965 0.00966 35 Au 0.00297 -0.01337 -0.00776 36 Au 0.00298 -0.00771 -0.01335 37 Au 0.03355 -0.02153 -0.02155 38 C 0.23769 0.33784 0.33783 39 O -0.05889 -0.32368 -0.32365 Forces in eV/Ang: 0 Au 0.01422 -0.01170 -0.01179 1 Au 0.01228 -0.00723 -0.00721 2 Au -0.02232 -0.01064 -0.02538 3 Au 0.00871 -0.00205 0.00537 4 Au -0.02238 -0.02536 -0.01057 5 Au 0.00874 0.00540 -0.00206 6 Au -0.00202 -0.01620 0.03875 7 Au -0.02484 -0.02525 -0.01030 8 Au 0.02669 0.04383 0.01655 9 Au -0.00409 0.00296 -0.00308 10 Au -0.03024 -0.04623 0.04531 11 Au 0.01102 -0.00443 0.01672 12 Au -0.03814 -0.00445 -0.01343 13 Au -0.01705 0.00684 0.00282 14 Au -0.00976 0.04731 -0.02308 15 Au -0.02137 0.00499 0.02134 16 Au -0.00903 0.00438 -0.00776 17 Au 0.02590 -0.02473 0.03398 18 Au -0.00203 0.03876 -0.01617 19 Au 0.02675 0.01654 0.04382 20 Au -0.02488 -0.01037 -0.02522 21 Au -0.00406 -0.00312 0.00295 22 Au -0.00980 -0.02307 0.04732 23 Au -0.02141 0.02138 0.00508 24 Au -0.00900 -0.00781 0.00435 25 Au 0.02592 0.03396 -0.02472 26 Au -0.03030 0.04531 -0.04629 27 Au 0.01107 0.01670 -0.00448 28 Au -0.03817 -0.01343 -0.00441 29 Au -0.01704 0.00281 0.00688 30 Au 0.01344 0.00558 0.00560 31 Au -0.00916 -0.00964 0.00899 32 Au -0.00918 0.00896 -0.00958 33 Au 0.00566 0.01259 0.01259 34 Au -0.00666 0.00965 0.00966 35 Au 0.00297 -0.01337 -0.00776 36 Au 0.00298 -0.00771 -0.01335 37 Au 0.03355 -0.02153 -0.02155 38 C 0.23769 0.33784 0.33783 39 O -0.05889 -0.32368 -0.32365 Positions: 0 Au 11.0676 10.0398 10.0398 1 Au 7.1052 10.0330 10.0329 2 Au 8.9888 12.0290 10.0292 3 Au 9.1153 8.0186 10.0189 4 Au 8.9888 10.0292 12.0290 5 Au 9.1153 10.0189 8.0186 6 Au 8.9563 12.0511 14.0625 7 Au 9.1151 12.0639 5.9773 8 Au 9.0396 7.9929 14.0218 9 Au 9.1463 7.9940 5.9785 10 Au 13.1609 10.0038 12.0972 11 Au 13.1304 10.0232 8.0131 12 Au 5.0835 9.9914 12.0415 13 Au 5.1797 9.9955 8.0047 14 Au 11.0109 13.9798 10.0487 15 Au 11.1203 5.9974 10.0377 16 Au 6.9994 14.0938 9.9854 17 Au 7.1629 5.9577 10.0323 18 Au 8.9563 14.0625 12.0510 19 Au 9.0396 14.0218 7.9929 20 Au 9.1151 5.9773 12.0639 21 Au 9.1463 5.9786 7.9940 22 Au 11.0109 10.0488 13.9798 23 Au 11.1203 10.0377 5.9973 24 Au 6.9993 9.9854 14.0938 25 Au 7.1629 10.0323 5.9577 26 Au 13.1610 12.0972 10.0038 27 Au 13.1304 8.0132 10.0232 28 Au 5.0835 12.0415 9.9914 29 Au 5.1797 8.0048 9.9955 30 Au 11.0969 12.1688 12.1688 31 Au 11.2190 12.1314 7.9365 32 Au 11.2190 7.9365 12.1313 33 Au 11.2426 7.9112 7.9111 34 Au 6.8584 12.1776 12.1776 35 Au 6.8796 12.2389 7.7638 36 Au 6.8796 7.7638 12.2389 37 Au 7.0025 7.8355 7.8354 38 C 14.3482 11.7978 11.7978 39 O 14.9389 12.5411 12.5411 .------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | Au | | | Au Au Au | | | Au Au O | | | Au C | | | Au AuAu Au Au | | | AuAu Au Au Au | | | Au Au Au | | | Au | | | Au Au Au AuAu | | | AuAu Au Au Au | | | AuAu | | | Au Au Au | | | Au | | .--------------Au--------------------------------. | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / |/ / *------------------------------------------------* Unit Cell: Periodic Length Points Spacing ----------------------------------------- x-axis no 20.0000 112 0.1786 y-axis no 20.0000 112 0.1786 z-axis no 20.0000 112 0.1786 Using the PBE Exchange-Correlation Functional. Spin-Paired Calculation Au-setup: name : Gold id : b12133f335f6ca0d89c4b1ccaa844e9a Z : 79 valence: 11 core : 68 charge : 0.0 file : /home/camp/askhl/setups/Au.PBE.gz cutoffs: 1.32(comp), 2.33(filt), 2.81(core), lmax=2 valence states: energy radius 6s(1) -5.728 1.323 6p(0) -0.775 1.323 5d(10) -6.891 1.323 *s 21.484 1.323 *p 26.436 1.323 *d 20.321 1.323 C-setup: name : Carbon id : 4aa54d4b901d75f77cc0ea3eec22967b Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/camp/askhl/setups/C.PBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2) -13.751 0.635 2p(2) -5.284 0.635 *s 13.461 0.635 *p 21.927 0.635 *d 0.000 0.635 O-setup: name : Oxygen id : c7d727ddbf81696289a2bba6bb064aec Z : 8 valence: 6 core : 2 charge : 0.0 file : /home/camp/askhl/setups/O.PBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -23.961 0.741 2p(4) -9.029 0.741 *s 3.251 0.741 *p 18.182 0.741 *d 0.000 0.741 Total Charge: 0.000000 Fermi Temperature: 0.010000 Mode: lcao Eigen Solver: lcao (direct) Diagonalizer: Lapack Inverse Cholesky: Lapack Poisson Solver: GaussSeidel (Mehrstellen finite-difference stencil) Interpolation: 6th Order Reference Energy: -19633809.731714 Gamma Point Calculation Using Domain Decomposition: 2 x 2 x 1 1 k-point in the Irreducible Part of the Brillouin Zone (total: 1) Linear Mixing Parameter: 0.1 Pulay Mixing with 5 Old Densities Damping of Long Wave Oscillations: 100 Convergence Criteria: Total Energy Change per Atom: 0.001 eV / atom Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 250 Bands to Converge: Occupied States Only Number of Valence Electrons: 428 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 05:21:34 -78.99831 4 5 iter: 2 05:21:55 -3.0 -78.98192 4 4 iter: 3 05:22:15 -3.4 -78.98056 2 2 iter: 4 05:22:34 -3.6 -78.97947 2 2 iter: 5 05:22:54 -3.7 -78.97773 2 3 iter: 6 05:23:13 -4.0 -78.97892 2 2 iter: 7 05:23:32 -4.1 -78.97775 2 2 ------------------------------------ Converged After 7 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -19633809.73171) ------------------------- Kinetic: -482.30129 Potential: +459.13253 External: +0.00000 XC: -57.03717 Entropy (-ST): -0.00096 Local: +1.22866 ------------------------- Free Energy: -78.97823 Zero Kelvin: -78.97775 Fermi Level: -4.36295400926 Band Eigenvalues Occupancy 0 -27.51301 2.00000 1 -14.60589 2.00000 2 -12.93665 2.00000 3 -11.89219 2.00000 4 -11.76418 2.00000 5 -11.73621 2.00000 6 -11.56801 2.00000 7 -11.33785 2.00000 8 -10.97272 2.00000 9 -10.95081 2.00000 10 -10.93039 2.00000 11 -10.86292 2.00000 12 -10.80773 2.00000 13 -10.73676 2.00000 14 -10.70876 2.00000 15 -10.68523 2.00000 16 -10.67029 2.00000 17 -10.63451 2.00000 18 -10.59829 2.00000 19 -10.47229 2.00000 20 -10.45609 2.00000 21 -10.43662 2.00000 22 -10.32316 2.00000 23 -10.28346 2.00000 24 -10.26371 2.00000 25 -10.14695 2.00000 26 -10.12466 2.00000 27 -10.12043 2.00000 28 -10.07527 2.00000 29 -10.04384 2.00000 30 -10.01028 2.00000 31 -10.00299 2.00000 32 -9.95402 2.00000 33 -9.95363 2.00000 34 -9.93835 2.00000 35 -9.91678 2.00000 36 -9.89433 2.00000 37 -9.88345 2.00000 38 -9.88212 2.00000 39 -9.87567 2.00000 40 -9.86265 2.00000 41 -9.85614 2.00000 42 -9.84301 2.00000 43 -9.78794 2.00000 44 -9.76077 2.00000 45 -9.73159 2.00000 46 -9.65480 2.00000 47 -9.65390 2.00000 48 -9.51593 2.00000 49 -9.51456 2.00000 50 -9.49922 2.00000 51 -9.49140 2.00000 52 -9.48095 2.00000 53 -9.45199 2.00000 54 -9.36673 2.00000 55 -9.26309 2.00000 56 -9.24933 2.00000 57 -9.24906 2.00000 58 -9.21795 2.00000 59 -9.19522 2.00000 60 -9.18631 2.00000 61 -9.16202 2.00000 62 -9.15530 2.00000 63 -9.15265 2.00000 64 -9.14149 2.00000 65 -9.12128 2.00000 66 -9.11292 2.00000 67 -9.09728 2.00000 68 -9.08982 2.00000 69 -9.07454 2.00000 70 -9.04514 2.00000 71 -9.04358 2.00000 72 -9.00663 2.00000 73 -8.99786 2.00000 74 -8.98897 2.00000 75 -8.98488 2.00000 76 -8.93373 2.00000 77 -8.93305 2.00000 78 -8.88419 2.00000 79 -8.86190 2.00000 80 -8.83925 2.00000 81 -8.82371 2.00000 82 -8.74650 2.00000 83 -8.74427 2.00000 84 -8.70833 2.00000 85 -8.68657 2.00000 86 -8.66792 2.00000 87 -8.65965 2.00000 88 -8.65494 2.00000 89 -8.58240 2.00000 90 -8.57045 2.00000 91 -8.52308 2.00000 92 -8.51792 2.00000 93 -8.45464 2.00000 94 -8.44520 2.00000 95 -8.42129 2.00000 96 -8.40496 2.00000 97 -8.35761 2.00000 98 -8.35682 2.00000 99 -8.31312 2.00000 100 -8.30051 2.00000 101 -8.28054 2.00000 102 -8.27925 2.00000 103 -8.25952 2.00000 104 -8.25267 2.00000 105 -8.23860 2.00000 106 -8.23071 2.00000 107 -8.19035 2.00000 108 -8.18500 2.00000 109 -8.16242 2.00000 110 -8.13585 2.00000 111 -8.11782 2.00000 112 -8.09163 2.00000 113 -8.09143 2.00000 114 -8.06970 2.00000 115 -8.06809 2.00000 116 -8.05073 2.00000 117 -8.03827 2.00000 118 -8.02928 2.00000 119 -7.99960 2.00000 120 -7.95706 2.00000 121 -7.94372 2.00000 122 -7.93566 2.00000 123 -7.92095 2.00000 124 -7.90540 2.00000 125 -7.71281 2.00000 126 -7.64434 2.00000 127 -7.59928 2.00000 128 -7.59620 2.00000 129 -7.57859 2.00000 130 -7.57123 2.00000 131 -7.55881 2.00000 132 -7.54281 2.00000 133 -7.53551 2.00000 134 -7.49481 2.00000 135 -7.49058 2.00000 136 -7.46836 2.00000 137 -7.46282 2.00000 138 -7.43574 2.00000 139 -7.41243 2.00000 140 -7.39100 2.00000 141 -7.37302 2.00000 142 -7.33304 2.00000 143 -7.32112 2.00000 144 -7.29889 2.00000 145 -7.28268 2.00000 146 -7.27644 2.00000 147 -7.25733 2.00000 148 -7.25683 2.00000 149 -7.24115 2.00000 150 -7.21856 2.00000 151 -7.18653 2.00000 152 -7.17648 2.00000 153 -7.16657 2.00000 154 -7.15735 2.00000 155 -7.14399 2.00000 156 -7.10969 2.00000 157 -7.10853 2.00000 158 -7.05757 2.00000 159 -7.04862 2.00000 160 -7.02491 2.00000 161 -7.01478 2.00000 162 -7.00988 2.00000 163 -6.99379 2.00000 164 -6.98916 2.00000 165 -6.98759 2.00000 166 -6.96127 2.00000 167 -6.96069 2.00000 168 -6.94300 2.00000 169 -6.94229 2.00000 170 -6.93236 2.00000 171 -6.93221 2.00000 172 -6.92934 2.00000 173 -6.92458 2.00000 174 -6.91405 2.00000 175 -6.90295 2.00000 176 -6.90266 2.00000 177 -6.89035 2.00000 178 -6.88782 2.00000 179 -6.88499 2.00000 180 -6.87735 2.00000 181 -6.86966 2.00000 182 -6.86111 2.00000 183 -6.85906 2.00000 184 -6.85009 2.00000 185 -6.84997 2.00000 186 -6.81125 2.00000 187 -6.80295 2.00000 188 -6.77420 2.00000 189 -6.75571 2.00000 190 -6.66620 2.00000 191 -6.63854 2.00000 192 -6.62040 2.00000 193 -6.59313 2.00000 194 -6.58646 2.00000 195 -6.57150 2.00000 196 -6.56947 2.00000 197 -6.55985 2.00000 198 -6.51181 2.00000 199 -6.47282 2.00000 200 -6.45325 2.00000 201 -6.36098 2.00000 202 -6.35595 2.00000 203 -6.34808 2.00000 204 -6.30515 2.00000 205 -5.94634 2.00000 206 -5.90747 2.00000 207 -5.74333 2.00000 208 -5.72976 2.00000 209 -5.71902 2.00000 210 -5.57115 2.00000 211 -5.15349 2.00000 212 -4.53047 2.00000 213 -4.41913 1.99276 214 -4.30677 0.00723 215 -4.24022 0.00001 216 -4.11759 0.00000 217 -4.04379 0.00000 218 -3.97804 0.00000 219 -3.79515 0.00000 220 -3.67334 0.00000 221 -3.62042 0.00000 222 -3.50462 0.00000 223 -3.02645 0.00000 224 -2.87329 0.00000 225 -2.37848 0.00000 226 -2.27012 0.00000 227 -2.13314 0.00000 228 -2.11491 0.00000 229 -1.88055 0.00000 230 -1.86250 0.00000 231 -1.57387 0.00000 232 -1.36396 0.00000 233 -1.09367 0.00000 234 -1.07437 0.00000 235 -0.51997 0.00000 236 -0.48999 0.00000 237 -0.26128 0.00000 238 -0.25044 0.00000 239 0.53593 0.00000 240 0.59915 0.00000 241 0.79518 0.00000 242 0.80912 0.00000 243 1.02195 0.00000 244 1.12441 0.00000 245 1.18085 0.00000 246 1.26461 0.00000 247 1.29100 0.00000 248 1.52709 0.00000 249 1.67742 0.00000 Total Charge: -0.000000 electrons Dipole Moment: [-0.30201289 -0.09754631 -0.09747866] Forces in eV/Ang: 0 Au 0.00340 -0.00822 -0.00839 1 Au -0.01006 -0.03185 -0.03190 2 Au 0.02309 -0.01292 -0.05472 3 Au -0.01246 0.05726 0.01915 4 Au 0.02307 -0.05465 -0.01290 5 Au -0.01247 0.01925 0.05712 6 Au -0.01486 -0.02840 0.07198 7 Au -0.02929 -0.03294 -0.01566 8 Au 0.05846 0.05064 0.01649 9 Au -0.01316 -0.03065 0.01328 10 Au -0.00034 0.00435 0.02266 11 Au 0.00997 0.01738 0.04280 12 Au -0.03085 -0.03257 -0.03037 13 Au -0.02086 0.02199 0.01595 14 Au -0.04502 0.04300 -0.02010 15 Au -0.01365 -0.02042 0.00315 16 Au -0.02492 -0.00261 -0.00195 17 Au 0.02139 -0.02510 0.02117 18 Au -0.01488 0.07208 -0.02840 19 Au 0.05848 0.01652 0.05054 20 Au -0.02927 -0.01570 -0.03291 21 Au -0.01310 0.01334 -0.03074 22 Au -0.04513 -0.02009 0.04290 23 Au -0.01371 0.00319 -0.02042 24 Au -0.02492 -0.00196 -0.00267 25 Au 0.02145 0.02119 -0.02510 26 Au -0.00041 0.02274 0.00426 27 Au 0.01003 0.04280 0.01735 28 Au -0.03081 -0.03040 -0.03258 29 Au -0.02085 0.01602 0.02197 30 Au 0.07537 -0.02233 -0.02234 31 Au -0.01902 -0.00211 0.00984 32 Au -0.01899 0.00988 -0.00208 33 Au -0.03208 -0.01030 -0.01033 34 Au 0.01909 0.01669 0.01668 35 Au -0.02275 -0.03012 0.01143 36 Au -0.02278 0.01153 -0.03007 37 Au 0.04063 -0.01941 -0.01954 38 C 0.75991 1.00515 1.00528 39 O -0.59921 -0.99710 -0.99718 Forces in eV/Ang: 0 Au 0.00340 -0.00822 -0.00839 1 Au -0.01006 -0.03185 -0.03190 2 Au 0.02309 -0.01292 -0.05472 3 Au -0.01246 0.05726 0.01915 4 Au 0.02307 -0.05465 -0.01290 5 Au -0.01247 0.01925 0.05712 6 Au -0.01486 -0.02840 0.07198 7 Au -0.02929 -0.03294 -0.01566 8 Au 0.05846 0.05064 0.01649 9 Au -0.01316 -0.03065 0.01328 10 Au -0.00034 0.00435 0.02266 11 Au 0.00997 0.01738 0.04280 12 Au -0.03085 -0.03257 -0.03037 13 Au -0.02086 0.02199 0.01595 14 Au -0.04502 0.04300 -0.02010 15 Au -0.01365 -0.02042 0.00315 16 Au -0.02492 -0.00261 -0.00195 17 Au 0.02139 -0.02510 0.02117 18 Au -0.01488 0.07208 -0.02840 19 Au 0.05848 0.01652 0.05054 20 Au -0.02927 -0.01570 -0.03291 21 Au -0.01310 0.01334 -0.03074 22 Au -0.04513 -0.02009 0.04290 23 Au -0.01371 0.00319 -0.02042 24 Au -0.02492 -0.00196 -0.00267 25 Au 0.02145 0.02119 -0.02510 26 Au -0.00041 0.02274 0.00426 27 Au 0.01003 0.04280 0.01735 28 Au -0.03081 -0.03040 -0.03258 29 Au -0.02085 0.01602 0.02197 30 Au 0.07537 -0.02233 -0.02234 31 Au -0.01902 -0.00211 0.00984 32 Au -0.01899 0.00988 -0.00208 33 Au -0.03208 -0.01030 -0.01033 34 Au 0.01909 0.01669 0.01668 35 Au -0.02275 -0.03012 0.01143 36 Au -0.02278 0.01153 -0.03007 37 Au 0.04063 -0.01941 -0.01954 38 C 0.75991 1.00515 1.00528 39 O -0.59921 -0.99710 -0.99718 Positions: 0 Au 11.0687 10.0390 10.0390 1 Au 7.1053 10.0327 10.0327 2 Au 8.9930 12.0279 10.0280 3 Au 9.1150 8.0197 10.0188 4 Au 8.9930 10.0280 12.0279 5 Au 9.1150 10.0188 8.0197 6 Au 8.9589 12.0502 14.0631 7 Au 9.1147 12.0609 5.9766 8 Au 9.0427 7.9914 14.0200 9 Au 9.1433 7.9914 5.9788 10 Au 13.1632 10.0059 12.0958 11 Au 13.1289 10.0233 8.0138 12 Au 5.0838 9.9916 12.0414 13 Au 5.1769 9.9970 8.0064 14 Au 11.0118 13.9795 10.0483 15 Au 11.1194 5.9958 10.0341 16 Au 7.0015 14.0913 9.9850 17 Au 7.1614 5.9595 10.0305 18 Au 8.9589 14.0631 12.0502 19 Au 9.0427 14.0200 7.9914 20 Au 9.1147 5.9766 12.0609 21 Au 9.1433 5.9789 7.9914 22 Au 11.0118 10.0483 13.9795 23 Au 11.1194 10.0341 5.9958 24 Au 7.0015 9.9850 14.0913 25 Au 7.1614 10.0305 5.9595 26 Au 13.1632 12.0958 10.0058 27 Au 13.1289 8.0139 10.0232 28 Au 5.0838 12.0414 9.9916 29 Au 5.1769 8.0064 9.9970 30 Au 11.1015 12.1676 12.1675 31 Au 11.2202 12.1306 7.9353 32 Au 11.2202 7.9353 12.1306 33 Au 11.2408 7.9089 7.9089 34 Au 6.8637 12.1757 12.1757 35 Au 6.8797 12.2377 7.7650 36 Au 6.8797 7.7650 12.2377 37 Au 7.0002 7.8369 7.8368 38 C 14.3486 11.8047 11.8047 39 O 14.9645 12.5235 12.5235 .------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | Au | | | Au Au Au | | | Au Au O | | | Au C | | | Au AuAu Au Au | | | AuAu Au Au Au | | | Au Au Au | | | Au | | | Au Au Au AuAu | | | AuAu Au Au Au | | | AuAu | | | Au Au Au | | | Au | | .--------------Au--------------------------------. | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / |/ / *------------------------------------------------* Unit Cell: Periodic Length Points Spacing ----------------------------------------- x-axis no 20.0000 112 0.1786 y-axis no 20.0000 112 0.1786 z-axis no 20.0000 112 0.1786 Using the PBE Exchange-Correlation Functional. Spin-Paired Calculation Au-setup: name : Gold id : b12133f335f6ca0d89c4b1ccaa844e9a Z : 79 valence: 11 core : 68 charge : 0.0 file : /home/camp/askhl/setups/Au.PBE.gz cutoffs: 1.32(comp), 2.33(filt), 2.81(core), lmax=2 valence states: energy radius 6s(1) -5.728 1.323 6p(0) -0.775 1.323 5d(10) -6.891 1.323 *s 21.484 1.323 *p 26.436 1.323 *d 20.321 1.323 C-setup: name : Carbon id : 4aa54d4b901d75f77cc0ea3eec22967b Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/camp/askhl/setups/C.PBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2) -13.751 0.635 2p(2) -5.284 0.635 *s 13.461 0.635 *p 21.927 0.635 *d 0.000 0.635 O-setup: name : Oxygen id : c7d727ddbf81696289a2bba6bb064aec Z : 8 valence: 6 core : 2 charge : 0.0 file : /home/camp/askhl/setups/O.PBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -23.961 0.741 2p(4) -9.029 0.741 *s 3.251 0.741 *p 18.182 0.741 *d 0.000 0.741 Total Charge: 0.000000 Fermi Temperature: 0.010000 Mode: lcao Eigen Solver: lcao (direct) Diagonalizer: Lapack Inverse Cholesky: Lapack Poisson Solver: GaussSeidel (Mehrstellen finite-difference stencil) Interpolation: 6th Order Reference Energy: -19633809.731714 Gamma Point Calculation Using Domain Decomposition: 2 x 2 x 1 1 k-point in the Irreducible Part of the Brillouin Zone (total: 1) Linear Mixing Parameter: 0.1 Pulay Mixing with 5 Old Densities Damping of Long Wave Oscillations: 100 Convergence Criteria: Total Energy Change per Atom: 0.001 eV / atom Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 250 Bands to Converge: Occupied States Only Number of Valence Electrons: 428 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 05:24:26 -79.02175 4 5 iter: 2 05:24:48 -3.0 -79.00084 4 4 iter: 3 05:25:07 -3.5 -78.99796 2 2 iter: 4 05:25:26 -3.7 -78.99772 2 2 iter: 5 05:25:46 -3.8 -78.99886 2 3 iter: 6 05:26:05 -4.0 -78.99743 2 2 ------------------------------------ Converged After 6 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -19633809.73171) ------------------------- Kinetic: -480.22871 Potential: +457.31618 External: +0.00000 XC: -57.42396 Entropy (-ST): -0.00114 Local: +1.33964 ------------------------- Free Energy: -78.99800 Zero Kelvin: -78.99743 Fermi Level: -4.3575343296 Band Eigenvalues Occupancy 0 -27.85985 2.00000 1 -14.62043 2.00000 2 -12.93351 2.00000 3 -11.97111 2.00000 4 -11.75714 2.00000 5 -11.73964 2.00000 6 -11.59696 2.00000 7 -11.45802 2.00000 8 -11.04317 2.00000 9 -10.96627 2.00000 10 -10.94438 2.00000 11 -10.88409 2.00000 12 -10.81474 2.00000 13 -10.74157 2.00000 14 -10.70577 2.00000 15 -10.68910 2.00000 16 -10.66782 2.00000 17 -10.63086 2.00000 18 -10.61693 2.00000 19 -10.46906 2.00000 20 -10.45089 2.00000 21 -10.43195 2.00000 22 -10.31856 2.00000 23 -10.27814 2.00000 24 -10.26200 2.00000 25 -10.14195 2.00000 26 -10.12397 2.00000 27 -10.11910 2.00000 28 -10.06733 2.00000 29 -10.03837 2.00000 30 -10.00724 2.00000 31 -9.99975 2.00000 32 -9.95041 2.00000 33 -9.94760 2.00000 34 -9.93558 2.00000 35 -9.90995 2.00000 36 -9.88905 2.00000 37 -9.87931 2.00000 38 -9.87764 2.00000 39 -9.87221 2.00000 40 -9.85598 2.00000 41 -9.84957 2.00000 42 -9.83898 2.00000 43 -9.78324 2.00000 44 -9.75685 2.00000 45 -9.72839 2.00000 46 -9.65146 2.00000 47 -9.64818 2.00000 48 -9.50913 2.00000 49 -9.50831 2.00000 50 -9.49317 2.00000 51 -9.48904 2.00000 52 -9.47347 2.00000 53 -9.44636 2.00000 54 -9.36079 2.00000 55 -9.25759 2.00000 56 -9.24490 2.00000 57 -9.24171 2.00000 58 -9.21079 2.00000 59 -9.19059 2.00000 60 -9.17936 2.00000 61 -9.15636 2.00000 62 -9.14979 2.00000 63 -9.14738 2.00000 64 -9.13639 2.00000 65 -9.11566 2.00000 66 -9.10756 2.00000 67 -9.09640 2.00000 68 -9.08437 2.00000 69 -9.07025 2.00000 70 -9.03997 2.00000 71 -9.03640 2.00000 72 -9.00308 2.00000 73 -8.99080 2.00000 74 -8.98423 2.00000 75 -8.97943 2.00000 76 -8.93067 2.00000 77 -8.92931 2.00000 78 -8.87905 2.00000 79 -8.85666 2.00000 80 -8.83391 2.00000 81 -8.81920 2.00000 82 -8.74244 2.00000 83 -8.73979 2.00000 84 -8.70186 2.00000 85 -8.68101 2.00000 86 -8.66413 2.00000 87 -8.65420 2.00000 88 -8.65238 2.00000 89 -8.57550 2.00000 90 -8.56536 2.00000 91 -8.51482 2.00000 92 -8.51363 2.00000 93 -8.44882 2.00000 94 -8.44065 2.00000 95 -8.41490 2.00000 96 -8.39909 2.00000 97 -8.35235 2.00000 98 -8.35210 2.00000 99 -8.30703 2.00000 100 -8.29734 2.00000 101 -8.27662 2.00000 102 -8.27206 2.00000 103 -8.25106 2.00000 104 -8.24705 2.00000 105 -8.23321 2.00000 106 -8.22377 2.00000 107 -8.18303 2.00000 108 -8.18056 2.00000 109 -8.15913 2.00000 110 -8.13005 2.00000 111 -8.10997 2.00000 112 -8.08778 2.00000 113 -8.08488 2.00000 114 -8.06295 2.00000 115 -8.06277 2.00000 116 -8.04728 2.00000 117 -8.03135 2.00000 118 -8.02501 2.00000 119 -7.99544 2.00000 120 -7.95070 2.00000 121 -7.93727 2.00000 122 -7.92893 2.00000 123 -7.91341 2.00000 124 -7.90285 2.00000 125 -7.70544 2.00000 126 -7.63770 2.00000 127 -7.59436 2.00000 128 -7.58946 2.00000 129 -7.57189 2.00000 130 -7.56554 2.00000 131 -7.55163 2.00000 132 -7.53593 2.00000 133 -7.53170 2.00000 134 -7.48843 2.00000 135 -7.48595 2.00000 136 -7.46225 2.00000 137 -7.45524 2.00000 138 -7.42982 2.00000 139 -7.40622 2.00000 140 -7.38402 2.00000 141 -7.36677 2.00000 142 -7.32710 2.00000 143 -7.31753 2.00000 144 -7.29143 2.00000 145 -7.27537 2.00000 146 -7.26997 2.00000 147 -7.25244 2.00000 148 -7.25079 2.00000 149 -7.23461 2.00000 150 -7.21168 2.00000 151 -7.18016 2.00000 152 -7.16946 2.00000 153 -7.16066 2.00000 154 -7.15179 2.00000 155 -7.13830 2.00000 156 -7.10471 2.00000 157 -7.10374 2.00000 158 -7.05158 2.00000 159 -7.04291 2.00000 160 -7.01845 2.00000 161 -7.00833 2.00000 162 -7.00370 2.00000 163 -6.98709 2.00000 164 -6.98459 2.00000 165 -6.98173 2.00000 166 -6.95535 2.00000 167 -6.95449 2.00000 168 -6.93626 2.00000 169 -6.93592 2.00000 170 -6.92619 2.00000 171 -6.92550 2.00000 172 -6.92299 2.00000 173 -6.91825 2.00000 174 -6.90894 2.00000 175 -6.89611 2.00000 176 -6.89600 2.00000 177 -6.88394 2.00000 178 -6.88091 2.00000 179 -6.87727 2.00000 180 -6.87065 2.00000 181 -6.86279 2.00000 182 -6.85442 2.00000 183 -6.85255 2.00000 184 -6.84411 2.00000 185 -6.84319 2.00000 186 -6.80539 2.00000 187 -6.79719 2.00000 188 -6.76802 2.00000 189 -6.74834 2.00000 190 -6.65945 2.00000 191 -6.63185 2.00000 192 -6.61366 2.00000 193 -6.58721 2.00000 194 -6.58027 2.00000 195 -6.56521 2.00000 196 -6.56233 2.00000 197 -6.55322 2.00000 198 -6.50523 2.00000 199 -6.46665 2.00000 200 -6.44613 2.00000 201 -6.35412 2.00000 202 -6.34910 2.00000 203 -6.34157 2.00000 204 -6.29956 2.00000 205 -5.94099 2.00000 206 -5.90064 2.00000 207 -5.73881 2.00000 208 -5.72523 2.00000 209 -5.71136 2.00000 210 -5.56611 2.00000 211 -5.14574 2.00000 212 -4.52143 2.00000 213 -4.41162 1.99108 214 -4.30344 0.00891 215 -4.23330 0.00001 216 -4.11073 0.00000 217 -4.03905 0.00000 218 -3.97087 0.00000 219 -3.79077 0.00000 220 -3.66369 0.00000 221 -3.61461 0.00000 222 -3.49587 0.00000 223 -3.00775 0.00000 224 -2.85568 0.00000 225 -2.37034 0.00000 226 -2.26390 0.00000 227 -2.12714 0.00000 228 -2.07868 0.00000 229 -1.86901 0.00000 230 -1.86125 0.00000 231 -1.56560 0.00000 232 -1.35433 0.00000 233 -1.08465 0.00000 234 -1.07003 0.00000 235 -0.51512 0.00000 236 -0.48387 0.00000 237 -0.24970 0.00000 238 -0.24623 0.00000 239 0.53960 0.00000 240 0.60550 0.00000 241 0.79850 0.00000 242 0.81673 0.00000 243 1.02896 0.00000 244 1.12914 0.00000 245 1.18792 0.00000 246 1.27064 0.00000 247 1.29798 0.00000 248 1.53150 0.00000 249 1.67898 0.00000 Total Charge: -0.000000 electrons Dipole Moment: [-0.25998181 -0.07900679 -0.07898496] Forces in eV/Ang: 0 Au 0.01304 -0.01098 -0.01112 1 Au 0.00126 -0.02006 -0.02012 2 Au 0.00494 -0.01090 -0.03736 3 Au 0.00073 0.03302 0.01372 4 Au 0.00492 -0.03728 -0.01089 5 Au 0.00071 0.01382 0.03292 6 Au -0.00553 -0.02165 0.05563 7 Au -0.02701 -0.02964 -0.01274 8 Au 0.04327 0.04818 0.01667 9 Au -0.00644 -0.01275 0.00907 10 Au -0.02970 -0.03716 -0.00023 11 Au 0.01819 0.01438 0.04501 12 Au -0.03135 -0.01751 -0.01891 13 Au -0.01871 0.01348 0.01260 14 Au -0.02533 0.04248 -0.01731 15 Au -0.01585 -0.01069 0.00927 16 Au -0.01815 -0.00083 -0.00497 17 Au 0.02944 -0.01965 0.02878 18 Au -0.00553 0.05573 -0.02167 19 Au 0.04330 0.01671 0.04812 20 Au -0.02698 -0.01276 -0.02963 21 Au -0.00638 0.00913 -0.01281 22 Au -0.02541 -0.01730 0.04239 23 Au -0.01593 0.00931 -0.01070 24 Au -0.01815 -0.00498 -0.00089 25 Au 0.02943 0.02880 -0.01970 26 Au -0.02972 -0.00009 -0.03722 27 Au 0.01823 0.04497 0.01434 28 Au -0.03132 -0.01890 -0.01753 29 Au -0.01866 0.01272 0.01346 30 Au 0.03684 -0.01364 -0.01368 31 Au -0.00665 -0.00311 0.00943 32 Au -0.00662 0.00942 -0.00312 33 Au -0.01353 0.00070 0.00070 34 Au 0.01113 0.01225 0.01221 35 Au -0.01149 -0.01963 0.00556 36 Au -0.01147 0.00566 -0.01960 37 Au 0.04064 -0.01575 -0.01588 38 C 0.14601 0.10114 0.10107 39 O 0.08653 -0.12160 -0.12179 Forces in eV/Ang: 0 Au 0.01304 -0.01098 -0.01112 1 Au 0.00126 -0.02006 -0.02012 2 Au 0.00494 -0.01090 -0.03736 3 Au 0.00073 0.03302 0.01372 4 Au 0.00492 -0.03728 -0.01089 5 Au 0.00071 0.01382 0.03292 6 Au -0.00553 -0.02165 0.05563 7 Au -0.02701 -0.02964 -0.01274 8 Au 0.04327 0.04818 0.01667 9 Au -0.00644 -0.01275 0.00907 10 Au -0.02970 -0.03716 -0.00023 11 Au 0.01819 0.01438 0.04501 12 Au -0.03135 -0.01751 -0.01891 13 Au -0.01871 0.01348 0.01260 14 Au -0.02533 0.04248 -0.01731 15 Au -0.01585 -0.01069 0.00927 16 Au -0.01815 -0.00083 -0.00497 17 Au 0.02944 -0.01965 0.02878 18 Au -0.00553 0.05573 -0.02167 19 Au 0.04330 0.01671 0.04812 20 Au -0.02698 -0.01276 -0.02963 21 Au -0.00638 0.00913 -0.01281 22 Au -0.02541 -0.01730 0.04239 23 Au -0.01593 0.00931 -0.01070 24 Au -0.01815 -0.00498 -0.00089 25 Au 0.02943 0.02880 -0.01970 26 Au -0.02972 -0.00009 -0.03722 27 Au 0.01823 0.04497 0.01434 28 Au -0.03132 -0.01890 -0.01753 29 Au -0.01866 0.01272 0.01346 30 Au 0.03684 -0.01364 -0.01368 31 Au -0.00665 -0.00311 0.00943 32 Au -0.00662 0.00942 -0.00312 33 Au -0.01353 0.00070 0.00070 34 Au 0.01113 0.01225 0.01221 35 Au -0.01149 -0.01963 0.00556 36 Au -0.01147 0.00566 -0.01960 37 Au 0.04064 -0.01575 -0.01588 38 C 0.14601 0.10114 0.10107 39 O 0.08653 -0.12160 -0.12179 Positions: 0 Au 11.0641 10.0383 10.0383 1 Au 7.1052 10.0325 10.0325 2 Au 8.9865 12.0295 10.0291 3 Au 9.1147 8.0194 10.0205 4 Au 8.9865 10.0291 12.0295 5 Au 9.1147 10.0205 8.0194 6 Au 8.9549 12.0519 14.0622 7 Au 9.1151 12.0633 5.9790 8 Au 9.0387 7.9949 14.0248 9 Au 9.1492 7.9957 5.9798 10 Au 13.1577 10.0007 12.0931 11 Au 13.1307 10.0232 8.0137 12 Au 5.0839 9.9896 12.0404 13 Au 5.1807 9.9945 8.0043 14 Au 11.0082 13.9793 10.0496 15 Au 11.1220 5.9983 10.0390 16 Au 6.9979 14.0958 9.9869 17 Au 7.1650 5.9571 10.0323 18 Au 8.9549 14.0623 12.0518 19 Au 9.0387 14.0248 7.9949 20 Au 9.1151 5.9790 12.0633 21 Au 9.1492 5.9799 7.9957 22 Au 11.0082 10.0496 13.9793 23 Au 11.1220 10.0390 5.9982 24 Au 6.9979 9.9869 14.0958 25 Au 7.1650 10.0323 5.9570 26 Au 13.1577 12.0931 10.0006 27 Au 13.1307 8.0137 10.0232 28 Au 5.0839 12.0404 9.9896 29 Au 5.1807 8.0044 9.9944 30 Au 11.0990 12.1701 12.1701 31 Au 11.2196 12.1347 7.9345 32 Au 11.2196 7.9345 12.1347 33 Au 11.2434 7.9116 7.9116 34 Au 6.8536 12.1804 12.1804 35 Au 6.8792 12.2402 7.7630 36 Au 6.8792 7.7630 12.2402 37 Au 7.0035 7.8337 7.8337 38 C 14.3561 11.7853 11.7853 39 O 14.9927 12.5035 12.5035 .------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | Au | | | Au Au Au | | | Au Au O | | | Au C | | | Au AuAu Au Au | | | AuAu Au Au Au | | | Au Au Au | | | Au | | | Au Au Au AuAu | | | AuAu Au Au Au | | | AuAu | | | Au Au Au | | | Au | | .--------------Au--------------------------------. | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / |/ / *------------------------------------------------* Unit Cell: Periodic Length Points Spacing ----------------------------------------- x-axis no 20.0000 112 0.1786 y-axis no 20.0000 112 0.1786 z-axis no 20.0000 112 0.1786 Using the PBE Exchange-Correlation Functional. Spin-Paired Calculation Au-setup: name : Gold id : b12133f335f6ca0d89c4b1ccaa844e9a Z : 79 valence: 11 core : 68 charge : 0.0 file : /home/camp/askhl/setups/Au.PBE.gz cutoffs: 1.32(comp), 2.33(filt), 2.81(core), lmax=2 valence states: energy radius 6s(1) -5.728 1.323 6p(0) -0.775 1.323 5d(10) -6.891 1.323 *s 21.484 1.323 *p 26.436 1.323 *d 20.321 1.323 C-setup: name : Carbon id : 4aa54d4b901d75f77cc0ea3eec22967b Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/camp/askhl/setups/C.PBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2) -13.751 0.635 2p(2) -5.284 0.635 *s 13.461 0.635 *p 21.927 0.635 *d 0.000 0.635 O-setup: name : Oxygen id : c7d727ddbf81696289a2bba6bb064aec Z : 8 valence: 6 core : 2 charge : 0.0 file : /home/camp/askhl/setups/O.PBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -23.961 0.741 2p(4) -9.029 0.741 *s 3.251 0.741 *p 18.182 0.741 *d 0.000 0.741 Total Charge: 0.000000 Fermi Temperature: 0.010000 Mode: lcao Eigen Solver: lcao (direct) Diagonalizer: Lapack Inverse Cholesky: Lapack Poisson Solver: GaussSeidel (Mehrstellen finite-difference stencil) Interpolation: 6th Order Reference Energy: -19633809.731714 Gamma Point Calculation Using Domain Decomposition: 2 x 2 x 1 1 k-point in the Irreducible Part of the Brillouin Zone (total: 1) Linear Mixing Parameter: 0.1 Pulay Mixing with 5 Old Densities Damping of Long Wave Oscillations: 100 Convergence Criteria: Total Energy Change per Atom: 0.001 eV / atom Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 250 Bands to Converge: Occupied States Only Number of Valence Electrons: 428 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 05:26:59 -79.00979 3 5 iter: 2 05:27:20 -3.1 -78.99940 3 4 iter: 3 05:27:39 -3.6 -78.99851 2 2 iter: 4 05:27:58 -3.7 -78.99812 2 2 iter: 5 05:28:19 -3.9 -78.99755 2 3 iter: 6 05:28:38 -4.1 -78.99833 1 2 ------------------------------------ Converged After 6 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -19633809.73171) ------------------------- Kinetic: -481.82587 Potential: +458.74778 External: +0.00000 XC: -57.16640 Entropy (-ST): -0.00091 Local: +1.24661 ------------------------- Free Energy: -78.99879 Zero Kelvin: -78.99833 Fermi Level: -4.35915316622 Band Eigenvalues Occupancy 0 -27.65440 2.00000 1 -14.61961 2.00000 2 -12.93249 2.00000 3 -11.92437 2.00000 4 -11.75931 2.00000 5 -11.73689 2.00000 6 -11.57970 2.00000 7 -11.39030 2.00000 8 -10.97495 2.00000 9 -10.95805 2.00000 10 -10.94728 2.00000 11 -10.87686 2.00000 12 -10.81079 2.00000 13 -10.73971 2.00000 14 -10.70609 2.00000 15 -10.68571 2.00000 16 -10.66792 2.00000 17 -10.63434 2.00000 18 -10.60624 2.00000 19 -10.47106 2.00000 20 -10.45137 2.00000 21 -10.43099 2.00000 22 -10.32095 2.00000 23 -10.28128 2.00000 24 -10.26150 2.00000 25 -10.14270 2.00000 26 -10.12111 2.00000 27 -10.11783 2.00000 28 -10.07361 2.00000 29 -10.04084 2.00000 30 -10.00982 2.00000 31 -10.00318 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2.00000 82 -8.74546 2.00000 83 -8.74502 2.00000 84 -8.70843 2.00000 85 -8.68531 2.00000 86 -8.66333 2.00000 87 -8.65674 2.00000 88 -8.65196 2.00000 89 -8.58145 2.00000 90 -8.56946 2.00000 91 -8.52270 2.00000 92 -8.51505 2.00000 93 -8.45704 2.00000 94 -8.44040 2.00000 95 -8.42042 2.00000 96 -8.40272 2.00000 97 -8.35563 2.00000 98 -8.35388 2.00000 99 -8.30965 2.00000 100 -8.29762 2.00000 101 -8.27840 2.00000 102 -8.27587 2.00000 103 -8.25675 2.00000 104 -8.24892 2.00000 105 -8.23441 2.00000 106 -8.22810 2.00000 107 -8.18754 2.00000 108 -8.18048 2.00000 109 -8.15782 2.00000 110 -8.13121 2.00000 111 -8.11596 2.00000 112 -8.08762 2.00000 113 -8.08758 2.00000 114 -8.06538 2.00000 115 -8.06336 2.00000 116 -8.04595 2.00000 117 -8.03476 2.00000 118 -8.02569 2.00000 119 -7.99543 2.00000 120 -7.95280 2.00000 121 -7.94100 2.00000 122 -7.93422 2.00000 123 -7.91731 2.00000 124 -7.89825 2.00000 125 -7.71459 2.00000 126 -7.64185 2.00000 127 -7.59580 2.00000 128 -7.59467 2.00000 129 -7.57580 2.00000 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-0.02284 -0.02519 13 Au -0.01371 0.01853 0.01043 14 Au -0.03478 0.04131 -0.01807 15 Au -0.02037 -0.02140 0.00282 16 Au -0.02815 -0.01157 -0.00499 17 Au 0.00804 -0.02425 0.01964 18 Au -0.01563 0.06588 -0.02871 19 Au 0.04588 0.00873 0.03678 20 Au -0.02763 -0.01924 -0.01680 21 Au -0.01846 0.00831 -0.03315 22 Au -0.03481 -0.01809 0.04125 23 Au -0.02031 0.00285 -0.02135 24 Au -0.02809 -0.00500 -0.01163 25 Au 0.00818 0.01967 -0.02416 26 Au -0.01270 0.03555 0.01113 27 Au 0.00305 0.03400 0.01692 28 Au -0.02728 -0.02518 -0.02283 29 Au -0.01374 0.01032 0.01852 30 Au 0.05290 -0.02615 -0.02609 31 Au -0.02450 -0.00997 0.01129 32 Au -0.02448 0.01135 -0.00989 33 Au -0.03549 -0.00835 -0.00839 34 Au 0.02674 0.00421 0.00420 35 Au -0.02262 -0.03212 0.01332 36 Au -0.02263 0.01335 -0.03215 37 Au 0.03884 -0.01148 -0.01145 38 C 0.55438 0.63964 0.64001 39 O -0.42114 -0.61133 -0.61131 Forces in eV/Ang: 0 Au 0.00785 -0.00060 -0.00067 1 Au -0.01677 -0.02758 -0.02758 2 Au 0.01760 -0.01340 -0.04515 3 Au -0.01519 0.04497 0.00845 4 Au 0.01764 -0.04515 -0.01336 5 Au -0.01512 0.00849 0.04494 6 Au -0.01559 -0.02873 0.06584 7 Au -0.02761 -0.01678 -0.01917 8 Au 0.04591 0.03688 0.00871 9 Au -0.01845 -0.03313 0.00835 10 Au -0.01260 0.01116 0.03561 11 Au 0.00304 0.01691 0.03392 12 Au -0.02725 -0.02284 -0.02519 13 Au -0.01371 0.01853 0.01043 14 Au -0.03478 0.04131 -0.01807 15 Au -0.02037 -0.02140 0.00282 16 Au -0.02815 -0.01157 -0.00499 17 Au 0.00804 -0.02425 0.01964 18 Au -0.01563 0.06588 -0.02871 19 Au 0.04588 0.00873 0.03678 20 Au -0.02763 -0.01924 -0.01680 21 Au -0.01846 0.00831 -0.03315 22 Au -0.03481 -0.01809 0.04125 23 Au -0.02031 0.00285 -0.02135 24 Au -0.02809 -0.00500 -0.01163 25 Au 0.00818 0.01967 -0.02416 26 Au -0.01270 0.03555 0.01113 27 Au 0.00305 0.03400 0.01692 28 Au -0.02728 -0.02518 -0.02283 29 Au -0.01374 0.01032 0.01852 30 Au 0.05290 -0.02615 -0.02609 31 Au -0.02450 -0.00997 0.01129 32 Au -0.02448 0.01135 -0.00989 33 Au -0.03549 -0.00835 -0.00839 34 Au 0.02674 0.00421 0.00420 35 Au -0.02262 -0.03212 0.01332 36 Au -0.02263 0.01335 -0.03215 37 Au 0.03884 -0.01148 -0.01145 38 C 0.55438 0.63964 0.64001 39 O -0.42114 -0.61133 -0.61131 Positions: 0 Au 11.0648 10.0382 10.0382 1 Au 7.1052 10.0323 10.0323 2 Au 8.9878 12.0291 10.0286 3 Au 9.1147 8.0197 10.0203 4 Au 8.9878 10.0286 12.0290 5 Au 9.1147 10.0203 8.0197 6 Au 8.9560 12.0514 14.0628 7 Au 9.1147 12.0620 5.9785 8 Au 9.0401 7.9946 14.0241 9 Au 9.1478 7.9947 5.9798 10 Au 13.1584 10.0011 12.0932 11 Au 13.1304 10.0232 8.0141 12 Au 5.0836 9.9899 12.0403 13 Au 5.1795 9.9951 8.0050 14 Au 11.0085 13.9798 10.0492 15 Au 11.1213 5.9977 10.0377 16 Au 6.9987 14.0947 9.9864 17 Au 7.1646 5.9575 10.0319 18 Au 8.9560 14.0628 12.0514 19 Au 9.0401 14.0241 7.9946 20 Au 9.1147 5.9785 12.0620 21 Au 9.1478 5.9798 7.9947 22 Au 11.0085 10.0492 13.9798 23 Au 11.1213 10.0377 5.9977 24 Au 6.9987 9.9865 14.0947 25 Au 7.1645 10.0319 5.9575 26 Au 13.1585 12.0933 10.0011 27 Au 13.1304 8.0141 10.0232 28 Au 5.0836 12.0403 9.9899 29 Au 5.1795 8.0050 9.9951 30 Au 11.1003 12.1696 12.1696 31 Au 11.2199 12.1342 7.9343 32 Au 11.2199 7.9343 12.1342 33 Au 11.2428 7.9110 7.9110 34 Au 6.8559 12.1796 12.1796 35 Au 6.8793 12.2396 7.7634 36 Au 6.8793 7.7634 12.2396 37 Au 7.0029 7.8343 7.8342 38 C 14.3578 11.7865 11.7865 39 O 15.0206 12.4831 12.4832 .------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | Au | | | Au Au Au | | | Au Au O | | | Au C | | | Au AuAu Au Au | | | AuAu Au Au Au | | | Au Au Au | | | Au | | | Au Au Au AuAu | | | AuAu Au Au Au | | | AuAu | | | Au Au Au | | | Au | | .--------------Au--------------------------------. | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / |/ / *------------------------------------------------* Unit Cell: Periodic Length Points Spacing ----------------------------------------- x-axis no 20.0000 112 0.1786 y-axis no 20.0000 112 0.1786 z-axis no 20.0000 112 0.1786 Using the PBE Exchange-Correlation Functional. Spin-Paired Calculation Au-setup: name : Gold id : b12133f335f6ca0d89c4b1ccaa844e9a Z : 79 valence: 11 core : 68 charge : 0.0 file : /home/camp/askhl/setups/Au.PBE.gz cutoffs: 1.32(comp), 2.33(filt), 2.81(core), lmax=2 valence states: energy radius 6s(1) -5.728 1.323 6p(0) -0.775 1.323 5d(10) -6.891 1.323 *s 21.484 1.323 *p 26.436 1.323 *d 20.321 1.323 C-setup: name : Carbon id : 4aa54d4b901d75f77cc0ea3eec22967b Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/camp/askhl/setups/C.PBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2) -13.751 0.635 2p(2) -5.284 0.635 *s 13.461 0.635 *p 21.927 0.635 *d 0.000 0.635 O-setup: name : Oxygen id : c7d727ddbf81696289a2bba6bb064aec Z : 8 valence: 6 core : 2 charge : 0.0 file : /home/camp/askhl/setups/O.PBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -23.961 0.741 2p(4) -9.029 0.741 *s 3.251 0.741 *p 18.182 0.741 *d 0.000 0.741 Total Charge: 0.000000 Fermi Temperature: 0.010000 Mode: lcao Eigen Solver: lcao (direct) Diagonalizer: Lapack Inverse Cholesky: Lapack Poisson Solver: GaussSeidel (Mehrstellen finite-difference stencil) Interpolation: 6th Order Reference Energy: -19633809.731714 Gamma Point Calculation Using Domain Decomposition: 2 x 2 x 1 1 k-point in the Irreducible Part of the Brillouin Zone (total: 1) Linear Mixing Parameter: 0.1 Pulay Mixing with 5 Old Densities Damping of Long Wave Oscillations: 100 Convergence Criteria: Total Energy Change per Atom: 0.001 eV / atom Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 250 Bands to Converge: Occupied States Only Number of Valence Electrons: 428 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 05:29:31 -79.02399 4 5 iter: 2 05:29:52 -3.0 -79.00901 4 4 iter: 3 05:30:12 -3.7 -79.00782 2 2 iter: 4 05:30:31 -3.8 -79.00733 2 2 iter: 5 05:30:51 -4.0 -79.00822 2 3 iter: 6 05:31:10 -4.1 -79.00717 2 2 ------------------------------------ Converged After 6 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -19633809.73171) ------------------------- Kinetic: -480.49795 Potential: +457.58595 External: +0.00000 XC: -57.40971 Entropy (-ST): -0.00098 Local: +1.31503 ------------------------- Free Energy: -79.00766 Zero Kelvin: -79.00717 Fermi Level: -4.35639670907 Band Eigenvalues Occupancy 0 -27.87298 2.00000 1 -14.61957 2.00000 2 -12.93093 2.00000 3 -11.97137 2.00000 4 -11.75628 2.00000 5 -11.74097 2.00000 6 -11.59297 2.00000 7 -11.46387 2.00000 8 -11.04886 2.00000 9 -10.96694 2.00000 10 -10.94418 2.00000 11 -10.88367 2.00000 12 -10.81310 2.00000 13 -10.73985 2.00000 14 -10.70695 2.00000 15 -10.68915 2.00000 16 -10.66373 2.00000 17 -10.63280 2.00000 18 -10.61583 2.00000 19 -10.46814 2.00000 20 -10.44830 2.00000 21 -10.42847 2.00000 22 -10.31679 2.00000 23 -10.27829 2.00000 24 -10.26153 2.00000 25 -10.14045 2.00000 26 -10.12076 2.00000 27 -10.11738 2.00000 28 -10.06680 2.00000 29 -10.03894 2.00000 30 -10.00637 2.00000 31 -10.00148 2.00000 32 -9.95075 2.00000 33 -9.94726 2.00000 34 -9.93521 2.00000 35 -9.91038 2.00000 36 -9.88898 2.00000 37 -9.87900 2.00000 38 -9.87725 2.00000 39 -9.87314 2.00000 40 -9.85694 2.00000 41 -9.85052 2.00000 42 -9.83801 2.00000 43 -9.78330 2.00000 44 -9.75684 2.00000 45 -9.72789 2.00000 46 -9.65262 2.00000 47 -9.64966 2.00000 48 -9.51079 2.00000 49 -9.50936 2.00000 50 -9.49371 2.00000 51 -9.48860 2.00000 52 -9.47585 2.00000 53 -9.44809 2.00000 54 -9.36196 2.00000 55 -9.25937 2.00000 56 -9.24532 2.00000 57 -9.24427 2.00000 58 -9.21156 2.00000 59 -9.19005 2.00000 60 -9.18252 2.00000 61 -9.15772 2.00000 62 -9.15027 2.00000 63 -9.14796 2.00000 64 -9.13683 2.00000 65 -9.11634 2.00000 66 -9.10796 2.00000 67 -9.10048 2.00000 68 -9.08435 2.00000 69 -9.07082 2.00000 70 -9.03989 2.00000 71 -9.03618 2.00000 72 -9.00450 2.00000 73 -8.99131 2.00000 74 -8.98354 2.00000 75 -8.98077 2.00000 76 -8.93162 2.00000 77 -8.92978 2.00000 78 -8.88013 2.00000 79 -8.85637 2.00000 80 -8.83434 2.00000 81 -8.82033 2.00000 82 -8.74325 2.00000 83 -8.74236 2.00000 84 -8.70622 2.00000 85 -8.68054 2.00000 86 -8.66193 2.00000 87 -8.65240 2.00000 88 -8.64874 2.00000 89 -8.57699 2.00000 90 -8.56710 2.00000 91 -8.51552 2.00000 92 -8.51227 2.00000 93 -8.45157 2.00000 94 -8.43701 2.00000 95 -8.41525 2.00000 96 -8.39892 2.00000 97 -8.35198 2.00000 98 -8.35156 2.00000 99 -8.30541 2.00000 100 -8.29435 2.00000 101 -8.27424 2.00000 102 -8.27371 2.00000 103 -8.25100 2.00000 104 -8.24520 2.00000 105 -8.23157 2.00000 106 -8.22349 2.00000 107 -8.18271 2.00000 108 -8.17896 2.00000 109 -8.15593 2.00000 110 -8.12991 2.00000 111 -8.11115 2.00000 112 -8.08530 2.00000 113 -8.08310 2.00000 114 -8.06237 2.00000 115 -8.06063 2.00000 116 -8.04405 2.00000 117 -8.03122 2.00000 118 -8.02337 2.00000 119 -7.99367 2.00000 120 -7.94889 2.00000 121 -7.93719 2.00000 122 -7.92936 2.00000 123 -7.91440 2.00000 124 -7.89835 2.00000 125 -7.70626 2.00000 126 -7.63452 2.00000 127 -7.59242 2.00000 128 -7.59020 2.00000 129 -7.57246 2.00000 130 -7.56617 2.00000 131 -7.55246 2.00000 132 -7.53750 2.00000 133 -7.53100 2.00000 134 -7.48982 2.00000 135 -7.48731 2.00000 136 -7.46345 2.00000 137 -7.45627 2.00000 138 -7.43123 2.00000 139 -7.40636 2.00000 140 -7.38419 2.00000 141 -7.36577 2.00000 142 -7.32712 2.00000 143 -7.31815 2.00000 144 -7.29151 2.00000 145 -7.27529 2.00000 146 -7.26956 2.00000 147 -7.25307 2.00000 148 -7.25090 2.00000 149 -7.23441 2.00000 150 -7.21308 2.00000 151 -7.18166 2.00000 152 -7.17070 2.00000 153 -7.16218 2.00000 154 -7.15211 2.00000 155 -7.13725 2.00000 156 -7.10469 2.00000 157 -7.10290 2.00000 158 -7.05058 2.00000 159 -7.04283 2.00000 160 -7.02036 2.00000 161 -7.01003 2.00000 162 -7.00530 2.00000 163 -6.98683 2.00000 164 -6.98532 2.00000 165 -6.98251 2.00000 166 -6.95698 2.00000 167 -6.95605 2.00000 168 -6.93667 2.00000 169 -6.93654 2.00000 170 -6.92762 2.00000 171 -6.92701 2.00000 172 -6.92436 2.00000 173 -6.92007 2.00000 174 -6.90891 2.00000 175 -6.89744 2.00000 176 -6.89671 2.00000 177 -6.88549 2.00000 178 -6.88128 2.00000 179 -6.87935 2.00000 180 -6.87255 2.00000 181 -6.86391 2.00000 182 -6.85520 2.00000 183 -6.85280 2.00000 184 -6.84499 2.00000 185 -6.84340 2.00000 186 -6.80499 2.00000 187 -6.79831 2.00000 188 -6.76921 2.00000 189 -6.75037 2.00000 190 -6.65989 2.00000 191 -6.63161 2.00000 192 -6.61395 2.00000 193 -6.58584 2.00000 194 -6.57986 2.00000 195 -6.56521 2.00000 196 -6.56395 2.00000 197 -6.55385 2.00000 198 -6.50537 2.00000 199 -6.46735 2.00000 200 -6.44684 2.00000 201 -6.35444 2.00000 202 -6.34813 2.00000 203 -6.34072 2.00000 204 -6.30098 2.00000 205 -5.94300 2.00000 206 -5.90398 2.00000 207 -5.73899 2.00000 208 -5.72348 2.00000 209 -5.71276 2.00000 210 -5.56943 2.00000 211 -5.14018 2.00000 212 -4.52115 2.00000 213 -4.41235 1.99260 214 -4.30043 0.00739 215 -4.23409 0.00001 216 -4.11276 0.00000 217 -4.03705 0.00000 218 -3.97189 0.00000 219 -3.79298 0.00000 220 -3.66728 0.00000 221 -3.61604 0.00000 222 -3.49992 0.00000 223 -2.99443 0.00000 224 -2.85460 0.00000 225 -2.37201 0.00000 226 -2.26383 0.00000 227 -2.12655 0.00000 228 -2.07283 0.00000 229 -1.87304 0.00000 230 -1.86246 0.00000 231 -1.56793 0.00000 232 -1.34276 0.00000 233 -1.08030 0.00000 234 -1.07429 0.00000 235 -0.51248 0.00000 236 -0.48213 0.00000 237 -0.24291 0.00000 238 -0.24178 0.00000 239 0.53622 0.00000 240 0.60560 0.00000 241 0.80185 0.00000 242 0.81196 0.00000 243 1.02680 0.00000 244 1.13089 0.00000 245 1.18561 0.00000 246 1.26957 0.00000 247 1.30039 0.00000 248 1.53964 0.00000 249 1.68178 0.00000 Total Charge: 0.000000 electrons Dipole Moment: [-0.2676936 -0.07973231 -0.07979153] Forces in eV/Ang: 0 Au 0.01543 -0.00107 -0.00114 1 Au -0.00917 -0.02046 -0.02049 2 Au 0.02337 -0.00799 -0.03037 3 Au 0.00141 0.04181 0.01214 4 Au 0.02335 -0.03036 -0.00795 5 Au 0.00135 0.01216 0.04172 6 Au -0.00973 -0.02552 0.05689 7 Au -0.02315 -0.01256 -0.01115 8 Au 0.04563 0.03923 0.00735 9 Au -0.01243 -0.02441 0.01068 10 Au -0.01600 0.00005 0.01913 11 Au 0.01905 0.01813 0.03948 12 Au -0.02167 -0.01776 -0.01752 13 Au -0.01374 0.01792 0.00652 14 Au -0.02598 0.03693 -0.01292 15 Au -0.01133 -0.01315 0.00683 16 Au -0.02396 -0.00669 -0.00412 17 Au 0.01577 -0.01776 0.02240 18 Au -0.00973 0.05697 -0.02551 19 Au 0.04564 0.00740 0.03915 20 Au -0.02310 -0.01116 -0.01253 21 Au -0.01236 0.01073 -0.02447 22 Au -0.02610 -0.01294 0.03682 23 Au -0.01141 0.00683 -0.01314 24 Au -0.02397 -0.00414 -0.00674 25 Au 0.01575 0.02240 -0.01782 26 Au -0.01601 0.01923 0.00000 27 Au 0.01908 0.03944 0.01811 28 Au -0.02167 -0.01756 -0.01777 29 Au -0.01370 0.00662 0.01790 30 Au 0.04698 -0.02548 -0.02549 31 Au -0.01511 -0.00640 0.01410 32 Au -0.01511 0.01410 -0.00639 33 Au -0.02002 -0.00229 -0.00228 34 Au 0.02830 0.00687 0.00688 35 Au -0.01449 -0.02160 0.01439 36 Au -0.01445 0.01449 -0.02156 37 Au 0.03923 -0.00883 -0.00893 38 C 0.09189 0.03605 0.03620 39 O 0.06760 -0.04843 -0.04861 Forces in eV/Ang: 0 Au 0.01543 -0.00107 -0.00114 1 Au -0.00917 -0.02046 -0.02049 2 Au 0.02337 -0.00799 -0.03037 3 Au 0.00141 0.04181 0.01214 4 Au 0.02335 -0.03036 -0.00795 5 Au 0.00135 0.01216 0.04172 6 Au -0.00973 -0.02552 0.05689 7 Au -0.02315 -0.01256 -0.01115 8 Au 0.04563 0.03923 0.00735 9 Au -0.01243 -0.02441 0.01068 10 Au -0.01600 0.00005 0.01913 11 Au 0.01905 0.01813 0.03948 12 Au -0.02167 -0.01776 -0.01752 13 Au -0.01374 0.01792 0.00652 14 Au -0.02598 0.03693 -0.01292 15 Au -0.01133 -0.01315 0.00683 16 Au -0.02396 -0.00669 -0.00412 17 Au 0.01577 -0.01776 0.02240 18 Au -0.00973 0.05697 -0.02551 19 Au 0.04564 0.00740 0.03915 20 Au -0.02310 -0.01116 -0.01253 21 Au -0.01236 0.01073 -0.02447 22 Au -0.02610 -0.01294 0.03682 23 Au -0.01141 0.00683 -0.01314 24 Au -0.02397 -0.00414 -0.00674 25 Au 0.01575 0.02240 -0.01782 26 Au -0.01601 0.01923 0.00000 27 Au 0.01908 0.03944 0.01811 28 Au -0.02167 -0.01756 -0.01777 29 Au -0.01370 0.00662 0.01790 30 Au 0.04698 -0.02548 -0.02549 31 Au -0.01511 -0.00640 0.01410 32 Au -0.01511 0.01410 -0.00639 33 Au -0.02002 -0.00229 -0.00228 34 Au 0.02830 0.00687 0.00688 35 Au -0.01449 -0.02160 0.01439 36 Au -0.01445 0.01449 -0.02156 37 Au 0.03923 -0.00883 -0.00893 38 C 0.09189 0.03605 0.03620 39 O 0.06760 -0.04843 -0.04861 Positions: 0 Au 11.0640 10.0373 10.0373 1 Au 7.1054 10.0318 10.0318 2 Au 8.9867 12.0289 10.0280 3 Au 9.1145 8.0200 10.0210 4 Au 8.9867 10.0280 12.0289 5 Au 9.1145 10.0210 8.0199 6 Au 8.9553 12.0507 14.0635 7 Au 9.1139 12.0621 5.9787 8 Au 9.0399 7.9967 14.0256 9 Au 9.1490 7.9959 5.9802 10 Au 13.1566 9.9998 12.0933 11 Au 13.1310 10.0235 8.0150 12 Au 5.0830 9.9891 12.0395 13 Au 5.1796 9.9941 8.0048 14 Au 11.0074 13.9809 10.0489 15 Au 11.1212 5.9980 10.0395 16 Au 6.9976 14.0956 9.9870 17 Au 7.1660 5.9564 10.0332 18 Au 8.9553 14.0635 12.0507 19 Au 9.0399 14.0256 7.9967 20 Au 9.1139 5.9788 12.0621 21 Au 9.1490 5.9802 7.9959 22 Au 11.0074 10.0489 13.9809 23 Au 11.1212 10.0395 5.9979 24 Au 6.9976 9.9870 14.0956 25 Au 7.1660 10.0333 5.9564 26 Au 13.1567 12.0933 9.9998 27 Au 13.1310 8.0151 10.0235 28 Au 5.0830 12.0395 9.9891 29 Au 5.1796 8.0048 9.9941 30 Au 11.1006 12.1703 12.1703 31 Au 11.2196 12.1351 7.9342 32 Au 11.2196 7.9342 12.1351 33 Au 11.2433 7.9113 7.9113 34 Au 6.8536 12.1810 12.1810 35 Au 6.8791 12.2393 7.7633 36 Au 6.8791 7.7633 12.2393 37 Au 7.0043 7.8331 7.8330 38 C 14.3670 11.7728 11.7728 39 O 15.0482 12.4627 12.4627 .------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | Au | | | Au Au Au | | | Au Au O | | | Au C | | | Au AuAu Au Au | | | AuAu Au Au Au | | | Au Au Au | | | Au | | | Au Au Au AuAu | | | AuAu Au Au Au | | | AuAu | | | Au Au Au | | | Au | | .--------------Au--------------------------------. | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / |/ / *------------------------------------------------* Unit Cell: Periodic Length Points Spacing ----------------------------------------- x-axis no 20.0000 112 0.1786 y-axis no 20.0000 112 0.1786 z-axis no 20.0000 112 0.1786 Using the PBE Exchange-Correlation Functional. Spin-Paired Calculation Au-setup: name : Gold id : b12133f335f6ca0d89c4b1ccaa844e9a Z : 79 valence: 11 core : 68 charge : 0.0 file : /home/camp/askhl/setups/Au.PBE.gz cutoffs: 1.32(comp), 2.33(filt), 2.81(core), lmax=2 valence states: energy radius 6s(1) -5.728 1.323 6p(0) -0.775 1.323 5d(10) -6.891 1.323 *s 21.484 1.323 *p 26.436 1.323 *d 20.321 1.323 C-setup: name : Carbon id : 4aa54d4b901d75f77cc0ea3eec22967b Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/camp/askhl/setups/C.PBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2) -13.751 0.635 2p(2) -5.284 0.635 *s 13.461 0.635 *p 21.927 0.635 *d 0.000 0.635 O-setup: name : Oxygen id : c7d727ddbf81696289a2bba6bb064aec Z : 8 valence: 6 core : 2 charge : 0.0 file : /home/camp/askhl/setups/O.PBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -23.961 0.741 2p(4) -9.029 0.741 *s 3.251 0.741 *p 18.182 0.741 *d 0.000 0.741 Total Charge: 0.000000 Fermi Temperature: 0.010000 Mode: lcao Eigen Solver: lcao (direct) Diagonalizer: Lapack Inverse Cholesky: Lapack Poisson Solver: GaussSeidel (Mehrstellen finite-difference stencil) Interpolation: 6th Order Reference Energy: -19633809.731714 Gamma Point Calculation Using Domain Decomposition: 2 x 2 x 1 1 k-point in the Irreducible Part of the Brillouin Zone (total: 1) Linear Mixing Parameter: 0.1 Pulay Mixing with 5 Old Densities Damping of Long Wave Oscillations: 100 Convergence Criteria: Total Energy Change per Atom: 0.001 eV / atom Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 250 Bands to Converge: Occupied States Only Number of Valence Electrons: 428 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 05:32:04 -79.01724 3 5 iter: 2 05:32:24 -3.2 -79.01198 3 3 iter: 3 05:32:43 -3.9 -79.01154 2 2 iter: 4 05:33:02 -4.0 -79.01153 2 2 ------------------------------------ Converged After 4 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -19633809.73171) ------------------------- Kinetic: -481.22210 Potential: +458.27587 External: +0.00000 XC: -57.32315 Entropy (-ST): -0.00100 Local: +1.25835 ------------------------- Free Energy: -79.01203 Zero Kelvin: -79.01153 Fermi Level: -4.35665826981 Band Eigenvalues Occupancy 0 -27.82041 2.00000 1 -14.62681 2.00000 2 -12.93026 2.00000 3 -11.96021 2.00000 4 -11.75454 2.00000 5 -11.74207 2.00000 6 -11.58989 2.00000 7 -11.45230 2.00000 8 -11.02773 2.00000 9 -10.96680 2.00000 10 -10.94397 2.00000 11 -10.88294 2.00000 12 -10.81216 2.00000 13 -10.73934 2.00000 14 -10.70554 2.00000 15 -10.68670 2.00000 16 -10.66344 2.00000 17 -10.63269 2.00000 18 -10.61507 2.00000 19 -10.46850 2.00000 20 -10.44820 2.00000 21 -10.42709 2.00000 22 -10.31809 2.00000 23 -10.27849 2.00000 24 -10.26050 2.00000 25 -10.14046 2.00000 26 -10.11859 2.00000 27 -10.11623 2.00000 28 -10.06843 2.00000 29 -10.03776 2.00000 30 -10.00716 2.00000 31 -10.00177 2.00000 32 -9.95118 2.00000 33 -9.94673 2.00000 34 -9.93254 2.00000 35 -9.90975 2.00000 36 -9.88878 2.00000 37 -9.87845 2.00000 38 -9.87701 2.00000 39 -9.87441 2.00000 40 -9.85917 2.00000 41 -9.85133 2.00000 42 -9.83786 2.00000 43 -9.78227 2.00000 44 -9.75646 2.00000 45 -9.72722 2.00000 46 -9.65542 2.00000 47 -9.65010 2.00000 48 -9.51063 2.00000 49 -9.50850 2.00000 50 -9.49605 2.00000 51 -9.48801 2.00000 52 -9.47816 2.00000 53 -9.44951 2.00000 54 -9.36249 2.00000 55 -9.25924 2.00000 56 -9.24738 2.00000 57 -9.24492 2.00000 58 -9.21411 2.00000 59 -9.19040 2.00000 60 -9.18422 2.00000 61 -9.15834 2.00000 62 -9.15283 2.00000 63 -9.14749 2.00000 64 -9.13591 2.00000 65 -9.11608 2.00000 66 -9.10887 2.00000 67 -9.10468 2.00000 68 -9.08305 2.00000 69 -9.07238 2.00000 70 -9.03987 2.00000 71 -9.03574 2.00000 72 -9.00487 2.00000 73 -8.99377 2.00000 74 -8.98329 2.00000 75 -8.98152 2.00000 76 -8.93212 2.00000 77 -8.92962 2.00000 78 -8.88183 2.00000 79 -8.85804 2.00000 80 -8.83446 2.00000 81 -8.82308 2.00000 82 -8.74500 2.00000 83 -8.74373 2.00000 84 -8.70865 2.00000 85 -8.68121 2.00000 86 -8.66106 2.00000 87 -8.65318 2.00000 88 -8.64886 2.00000 89 -8.57821 2.00000 90 -8.56732 2.00000 91 -8.51949 2.00000 92 -8.51153 2.00000 93 -8.45603 2.00000 94 -8.43633 2.00000 95 -8.41865 2.00000 96 -8.40011 2.00000 97 -8.35399 2.00000 98 -8.35251 2.00000 99 -8.30699 2.00000 100 -8.29469 2.00000 101 -8.27367 2.00000 102 -8.27335 2.00000 103 -8.25349 2.00000 104 -8.24675 2.00000 105 -8.23105 2.00000 106 -8.22476 2.00000 107 -8.18359 2.00000 108 -8.17771 2.00000 109 -8.15446 2.00000 110 -8.12786 2.00000 111 -8.11205 2.00000 112 -8.08492 2.00000 113 -8.08345 2.00000 114 -8.06218 2.00000 115 -8.06105 2.00000 116 -8.04417 2.00000 117 -8.03178 2.00000 118 -8.02332 2.00000 119 -7.99307 2.00000 120 -7.95032 2.00000 121 -7.93873 2.00000 122 -7.93055 2.00000 123 -7.91413 2.00000 124 -7.89627 2.00000 125 -7.71228 2.00000 126 -7.63878 2.00000 127 -7.59252 2.00000 128 -7.59244 2.00000 129 -7.57381 2.00000 130 -7.56967 2.00000 131 -7.55291 2.00000 132 -7.53860 2.00000 133 -7.53098 2.00000 134 -7.49002 2.00000 135 -7.48603 2.00000 136 -7.46417 2.00000 137 -7.45639 2.00000 138 -7.43245 2.00000 139 -7.40770 2.00000 140 -7.38694 2.00000 141 -7.36710 2.00000 142 -7.32797 2.00000 143 -7.31954 2.00000 144 -7.29294 2.00000 145 -7.27618 2.00000 146 -7.27171 2.00000 147 -7.25298 2.00000 148 -7.25001 2.00000 149 -7.23791 2.00000 150 -7.21533 2.00000 151 -7.18267 2.00000 152 -7.17200 2.00000 153 -7.16246 2.00000 154 -7.15240 2.00000 155 -7.13776 2.00000 156 -7.10405 2.00000 157 -7.10399 2.00000 158 -7.05333 2.00000 159 -7.04293 2.00000 160 -7.02194 2.00000 161 -7.01080 2.00000 162 -7.00498 2.00000 163 -6.98894 2.00000 164 -6.98577 2.00000 165 -6.98391 2.00000 166 -6.95664 2.00000 167 -6.95565 2.00000 168 -6.93709 2.00000 169 -6.93679 2.00000 170 -6.92924 2.00000 171 -6.92799 2.00000 172 -6.92415 2.00000 173 -6.91936 2.00000 174 -6.90928 2.00000 175 -6.89770 2.00000 176 -6.89761 2.00000 177 -6.88584 2.00000 178 -6.88139 2.00000 179 -6.88025 2.00000 180 -6.87327 2.00000 181 -6.86480 2.00000 182 -6.85621 2.00000 183 -6.85307 2.00000 184 -6.84519 2.00000 185 -6.84498 2.00000 186 -6.80525 2.00000 187 -6.79966 2.00000 188 -6.77076 2.00000 189 -6.75074 2.00000 190 -6.66059 2.00000 191 -6.63256 2.00000 192 -6.61506 2.00000 193 -6.58728 2.00000 194 -6.57987 2.00000 195 -6.56573 2.00000 196 -6.56393 2.00000 197 -6.55508 2.00000 198 -6.50582 2.00000 199 -6.46668 2.00000 200 -6.44786 2.00000 201 -6.35324 2.00000 202 -6.34769 2.00000 203 -6.34044 2.00000 204 -6.30315 2.00000 205 -5.94500 2.00000 206 -5.90604 2.00000 207 -5.73903 2.00000 208 -5.72313 2.00000 209 -5.71329 2.00000 210 -5.57047 2.00000 211 -5.14032 2.00000 212 -4.52480 2.00000 213 -4.41240 1.99244 214 -4.30090 0.00755 215 -4.23715 0.00001 216 -4.11402 0.00000 217 -4.03666 0.00000 218 -3.97271 0.00000 219 -3.79344 0.00000 220 -3.66902 0.00000 221 -3.61780 0.00000 222 -3.50442 0.00000 223 -2.99254 0.00000 224 -2.85957 0.00000 225 -2.37335 0.00000 226 -2.26507 0.00000 227 -2.12713 0.00000 228 -2.08177 0.00000 229 -1.87620 0.00000 230 -1.86237 0.00000 231 -1.56982 0.00000 232 -1.34064 0.00000 233 -1.08037 0.00000 234 -1.07714 0.00000 235 -0.51139 0.00000 236 -0.48361 0.00000 237 -0.24220 0.00000 238 -0.24093 0.00000 239 0.53355 0.00000 240 0.60375 0.00000 241 0.80134 0.00000 242 0.80996 0.00000 243 1.02445 0.00000 244 1.13018 0.00000 245 1.18465 0.00000 246 1.26869 0.00000 247 1.30060 0.00000 248 1.54145 0.00000 249 1.68309 0.00000 Total Charge: -0.000000 electrons Dipole Moment: [-0.26411539 -0.07646817 -0.07639735] Forces in eV/Ang: 0 Au 0.00175 0.00372 0.00362 1 Au -0.02381 -0.02124 -0.02126 2 Au 0.02004 -0.00925 -0.02476 3 Au -0.00978 0.03774 0.00089 4 Au 0.02003 -0.02473 -0.00926 5 Au -0.00974 0.00095 0.03767 6 Au -0.01256 -0.02090 0.05067 7 Au -0.01778 0.00088 -0.01326 8 Au 0.03427 0.02322 0.00024 9 Au -0.01394 -0.02995 0.00744 10 Au -0.01341 0.00926 0.02662 11 Au -0.00584 0.01290 0.02139 12 Au -0.01783 -0.01506 -0.01781 13 Au -0.00394 0.01357 0.00252 14 Au -0.02392 0.03525 -0.00545 15 Au -0.01110 -0.01483 0.00087 16 Au -0.02904 -0.01845 -0.00553 17 Au -0.00204 -0.01518 0.01188 18 Au -0.01258 0.05075 -0.02089 19 Au 0.03427 0.00025 0.02313 20 Au -0.01777 -0.01332 0.00086 21 Au -0.01393 0.00747 -0.02999 22 Au -0.02399 -0.00548 0.03520 23 Au -0.01108 0.00090 -0.01480 24 Au -0.02903 -0.00553 -0.01849 25 Au -0.00192 0.01193 -0.01512 26 Au -0.01349 0.02667 0.00922 27 Au -0.00584 0.02145 0.01288 28 Au -0.01783 -0.01783 -0.01507 29 Au -0.00396 0.00247 0.01354 30 Au 0.03433 -0.02313 -0.02315 31 Au -0.02671 -0.01128 0.00661 32 Au -0.02670 0.00665 -0.01125 33 Au -0.02650 -0.00246 -0.00251 34 Au 0.03018 -0.00176 -0.00177 35 Au -0.01792 -0.02308 0.01535 36 Au -0.01794 0.01540 -0.02309 37 Au 0.02770 -0.00149 -0.00151 38 C 0.31245 0.13847 0.13847 39 O -0.08591 -0.18747 -0.18753 Forces in eV/Ang: 0 Au 0.00175 0.00372 0.00362 1 Au -0.02381 -0.02124 -0.02126 2 Au 0.02004 -0.00925 -0.02476 3 Au -0.00978 0.03774 0.00089 4 Au 0.02003 -0.02473 -0.00926 5 Au -0.00974 0.00095 0.03767 6 Au -0.01256 -0.02090 0.05067 7 Au -0.01778 0.00088 -0.01326 8 Au 0.03427 0.02322 0.00024 9 Au -0.01394 -0.02995 0.00744 10 Au -0.01341 0.00926 0.02662 11 Au -0.00584 0.01290 0.02139 12 Au -0.01783 -0.01506 -0.01781 13 Au -0.00394 0.01357 0.00252 14 Au -0.02392 0.03525 -0.00545 15 Au -0.01110 -0.01483 0.00087 16 Au -0.02904 -0.01845 -0.00553 17 Au -0.00204 -0.01518 0.01188 18 Au -0.01258 0.05075 -0.02089 19 Au 0.03427 0.00025 0.02313 20 Au -0.01777 -0.01332 0.00086 21 Au -0.01393 0.00747 -0.02999 22 Au -0.02399 -0.00548 0.03520 23 Au -0.01108 0.00090 -0.01480 24 Au -0.02903 -0.00553 -0.01849 25 Au -0.00192 0.01193 -0.01512 26 Au -0.01349 0.02667 0.00922 27 Au -0.00584 0.02145 0.01288 28 Au -0.01783 -0.01783 -0.01507 29 Au -0.00396 0.00247 0.01354 30 Au 0.03433 -0.02313 -0.02315 31 Au -0.02671 -0.01128 0.00661 32 Au -0.02670 0.00665 -0.01125 33 Au -0.02650 -0.00246 -0.00251 34 Au 0.03018 -0.00176 -0.00177 35 Au -0.01792 -0.02308 0.01535 36 Au -0.01794 0.01540 -0.02309 37 Au 0.02770 -0.00149 -0.00151 38 C 0.31245 0.13847 0.13847 39 O -0.08591 -0.18747 -0.18753 Positions: 0 Au 11.0436 10.0131 10.0129 1 Au 7.1190 10.0054 10.0051 2 Au 8.9543 12.0221 10.0057 3 Au 9.0991 8.0289 10.0568 4 Au 8.9542 10.0058 12.0220 5 Au 9.0991 10.0569 8.0286 6 Au 8.9365 12.0199 14.0806 7 Au 9.0758 12.0673 5.9898 8 Au 9.0360 8.0290 14.0489 9 Au 9.1742 8.0250 5.9912 10 Au 13.1238 9.9771 12.0915 11 Au 13.1526 10.0324 8.0475 12 Au 5.0662 9.9644 12.0128 13 Au 5.1783 9.9548 7.9978 14 Au 10.9811 14.0088 10.0375 15 Au 11.1173 6.0026 10.0790 16 Au 6.9707 14.1183 10.0058 17 Au 7.1911 5.9371 10.0577 18 Au 8.9366 14.0807 12.0199 19 Au 9.0360 14.0489 8.0290 20 Au 9.0758 5.9899 12.0673 21 Au 9.1742 5.9913 8.0249 22 Au 10.9811 10.0376 14.0088 23 Au 11.1172 10.0790 6.0025 24 Au 6.9707 10.0059 14.1183 25 Au 7.1910 10.0577 5.9370 26 Au 13.1238 12.0916 9.9771 27 Au 13.1527 8.0475 10.0323 28 Au 5.0662 12.0129 9.9644 29 Au 5.1784 7.9981 9.9547 30 Au 11.1145 12.1968 12.1968 31 Au 11.2101 12.1734 7.9274 32 Au 11.2101 7.9275 12.1734 33 Au 11.2798 7.9229 7.9228 34 Au 6.8243 12.2003 12.2002 35 Au 6.8623 12.2036 7.7695 36 Au 6.8624 7.7697 12.2035 37 Au 7.0271 7.8099 7.8098 38 C 14.3833 11.7470 11.7469 39 O 15.0764 12.4426 12.4426 .------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | Au | | | Au Au | | | Au Au Au O | | | Au C | | | Au AuAu Au Au | | | AAu Au Au Au | | | Au Au Au | | | Au | | | Au Au Au AuAu | | | AuAu Au Au Au | | | Au Au | | | Au Au Au | | | Au | | .--------------Au--------------------------------. | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / |/ / *------------------------------------------------* Unit Cell: Periodic Length Points Spacing ----------------------------------------- x-axis no 20.0000 112 0.1786 y-axis no 20.0000 112 0.1786 z-axis no 20.0000 112 0.1786 Using the PBE Exchange-Correlation Functional. Spin-Paired Calculation Au-setup: name : Gold id : b12133f335f6ca0d89c4b1ccaa844e9a Z : 79 valence: 11 core : 68 charge : 0.0 file : /home/camp/askhl/setups/Au.PBE.gz cutoffs: 1.32(comp), 2.33(filt), 2.81(core), lmax=2 valence states: energy radius 6s(1) -5.728 1.323 6p(0) -0.775 1.323 5d(10) -6.891 1.323 *s 21.484 1.323 *p 26.436 1.323 *d 20.321 1.323 C-setup: name : Carbon id : 4aa54d4b901d75f77cc0ea3eec22967b Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/camp/askhl/setups/C.PBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2) -13.751 0.635 2p(2) -5.284 0.635 *s 13.461 0.635 *p 21.927 0.635 *d 0.000 0.635 O-setup: name : Oxygen id : c7d727ddbf81696289a2bba6bb064aec Z : 8 valence: 6 core : 2 charge : 0.0 file : /home/camp/askhl/setups/O.PBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -23.961 0.741 2p(4) -9.029 0.741 *s 3.251 0.741 *p 18.182 0.741 *d 0.000 0.741 Total Charge: 0.000000 Fermi Temperature: 0.010000 Mode: lcao Eigen Solver: lcao (direct) Diagonalizer: Lapack Inverse Cholesky: Lapack Poisson Solver: GaussSeidel (Mehrstellen finite-difference stencil) Interpolation: 6th Order Reference Energy: -19633809.731714 Gamma Point Calculation Using Domain Decomposition: 2 x 2 x 1 1 k-point in the Irreducible Part of the Brillouin Zone (total: 1) Linear Mixing Parameter: 0.1 Pulay Mixing with 5 Old Densities Damping of Long Wave Oscillations: 100 Convergence Criteria: Total Energy Change per Atom: 0.001 eV / atom Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 250 Bands to Converge: Occupied States Only Number of Valence Electrons: 428 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 05:33:55 -78.91064 3 5 iter: 2 05:34:18 -2.7 -78.88067 3 4 iter: 3 05:34:37 -2.9 -78.87593 3 2 iter: 4 05:34:58 -3.0 -78.87277 3 3 iter: 5 05:35:19 -3.2 -78.87297 2 3 iter: 6 05:35:40 -3.5 -78.87301 2 3 iter: 7 05:35:59 -3.8 -78.87300 2 2 iter: 8 05:36:19 -3.9 -78.87237 2 2 iter: 9 05:36:39 -4.2 -78.87229 2 2 ------------------------------------ Converged After 9 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -19633809.73171) ------------------------- Kinetic: -484.56793 Potential: +460.96262 External: +0.00000 XC: -56.54392 Entropy (-ST): -0.00232 Local: +1.27810 ------------------------- Free Energy: -78.87345 Zero Kelvin: -78.87229 Fermi Level: -4.34669405957 Band Eigenvalues Occupancy 0 -27.60330 2.00000 1 -14.51878 2.00000 2 -12.94206 2.00000 3 -11.88604 2.00000 4 -11.76932 2.00000 5 -11.69525 2.00000 6 -11.52904 2.00000 7 -11.32409 2.00000 8 -11.01240 2.00000 9 -10.94608 2.00000 10 -10.91131 2.00000 11 -10.86130 2.00000 12 -10.81167 2.00000 13 -10.75540 2.00000 14 -10.70796 2.00000 15 -10.68302 2.00000 16 -10.65335 2.00000 17 -10.60446 2.00000 18 -10.59300 2.00000 19 -10.45284 2.00000 20 -10.45150 2.00000 21 -10.38815 2.00000 22 -10.29638 2.00000 23 -10.28616 2.00000 24 -10.26063 2.00000 25 -10.14033 2.00000 26 -10.12350 2.00000 27 -10.06405 2.00000 28 -10.02707 2.00000 29 -10.02278 2.00000 30 -9.99755 2.00000 31 -9.99167 2.00000 32 -9.94283 2.00000 33 -9.93722 2.00000 34 -9.92770 2.00000 35 -9.89358 2.00000 36 -9.88639 2.00000 37 -9.88465 2.00000 38 -9.87701 2.00000 39 -9.85145 2.00000 40 -9.84910 2.00000 41 -9.84597 2.00000 42 -9.80803 2.00000 43 -9.77222 2.00000 44 -9.73465 2.00000 45 -9.71551 2.00000 46 -9.65327 2.00000 47 -9.64916 2.00000 48 -9.51507 2.00000 49 -9.50642 2.00000 50 -9.49111 2.00000 51 -9.48228 2.00000 52 -9.47968 2.00000 53 -9.44419 2.00000 54 -9.34637 2.00000 55 -9.25768 2.00000 56 -9.25006 2.00000 57 -9.24869 2.00000 58 -9.23278 2.00000 59 -9.19709 2.00000 60 -9.19548 2.00000 61 -9.15792 2.00000 62 -9.15488 2.00000 63 -9.13280 2.00000 64 -9.13092 2.00000 65 -9.11613 2.00000 66 -9.10576 2.00000 67 -9.10034 2.00000 68 -9.07049 2.00000 69 -9.06930 2.00000 70 -9.04112 2.00000 71 -9.01525 2.00000 72 -9.00537 2.00000 73 -8.99650 2.00000 74 -8.98076 2.00000 75 -8.95912 2.00000 76 -8.95345 2.00000 77 -8.91714 2.00000 78 -8.90319 2.00000 79 -8.84877 2.00000 80 -8.84363 2.00000 81 -8.82857 2.00000 82 -8.77788 2.00000 83 -8.76257 2.00000 84 -8.75664 2.00000 85 -8.65376 2.00000 86 -8.64067 2.00000 87 -8.62174 2.00000 88 -8.60152 2.00000 89 -8.57813 2.00000 90 -8.57689 2.00000 91 -8.50637 2.00000 92 -8.48173 2.00000 93 -8.47831 2.00000 94 -8.41416 2.00000 95 -8.39115 2.00000 96 -8.38402 2.00000 97 -8.36401 2.00000 98 -8.33876 2.00000 99 -8.30451 2.00000 100 -8.27297 2.00000 101 -8.25162 2.00000 102 -8.24779 2.00000 103 -8.23828 2.00000 104 -8.22656 2.00000 105 -8.21136 2.00000 106 -8.20640 2.00000 107 -8.16168 2.00000 108 -8.15081 2.00000 109 -8.11616 2.00000 110 -8.10718 2.00000 111 -8.09423 2.00000 112 -8.06738 2.00000 113 -8.06704 2.00000 114 -8.04940 2.00000 115 -8.03948 2.00000 116 -8.02818 2.00000 117 -8.02703 2.00000 118 -8.00721 2.00000 119 -7.97733 2.00000 120 -7.96057 2.00000 121 -7.94699 2.00000 122 -7.92373 2.00000 123 -7.91270 2.00000 124 -7.89647 2.00000 125 -7.70317 2.00000 126 -7.61121 2.00000 127 -7.60935 2.00000 128 -7.58781 2.00000 129 -7.58242 2.00000 130 -7.56307 2.00000 131 -7.55675 2.00000 132 -7.55316 2.00000 133 -7.54089 2.00000 134 -7.49343 2.00000 135 -7.47953 2.00000 136 -7.47057 2.00000 137 -7.45663 2.00000 138 -7.45103 2.00000 139 -7.39865 2.00000 140 -7.37376 2.00000 141 -7.36700 2.00000 142 -7.32565 2.00000 143 -7.30456 2.00000 144 -7.29658 2.00000 145 -7.27820 2.00000 146 -7.26706 2.00000 147 -7.26349 2.00000 148 -7.24257 2.00000 149 -7.23771 2.00000 150 -7.21882 2.00000 151 -7.19654 2.00000 152 -7.17334 2.00000 153 -7.16844 2.00000 154 -7.14524 2.00000 155 -7.13075 2.00000 156 -7.10836 2.00000 157 -7.10542 2.00000 158 -7.05424 2.00000 159 -7.04606 2.00000 160 -7.03886 2.00000 161 -7.02819 2.00000 162 -7.01555 2.00000 163 -7.00518 2.00000 164 -6.99218 2.00000 165 -6.98926 2.00000 166 -6.97504 2.00000 167 -6.96776 2.00000 168 -6.94678 2.00000 169 -6.94500 2.00000 170 -6.93946 2.00000 171 -6.93633 2.00000 172 -6.92807 2.00000 173 -6.92785 2.00000 174 -6.90307 2.00000 175 -6.90228 2.00000 176 -6.90105 2.00000 177 -6.89562 2.00000 178 -6.89153 2.00000 179 -6.88099 2.00000 180 -6.87366 2.00000 181 -6.87332 2.00000 182 -6.85441 2.00000 183 -6.85196 2.00000 184 -6.84925 2.00000 185 -6.84138 2.00000 186 -6.80287 2.00000 187 -6.79680 2.00000 188 -6.76529 2.00000 189 -6.74638 2.00000 190 -6.66841 2.00000 191 -6.63014 2.00000 192 -6.60995 2.00000 193 -6.58474 2.00000 194 -6.57755 2.00000 195 -6.57460 2.00000 196 -6.57121 2.00000 197 -6.56750 2.00000 198 -6.51494 2.00000 199 -6.45554 2.00000 200 -6.44758 2.00000 201 -6.35346 2.00000 202 -6.34529 2.00000 203 -6.33647 2.00000 204 -6.33641 2.00000 205 -5.97213 2.00000 206 -5.91362 2.00000 207 -5.73482 2.00000 208 -5.71214 2.00000 209 -5.70997 2.00000 210 -5.58265 2.00000 211 -5.16615 2.00000 212 -4.53308 2.00000 213 -4.39246 1.97963 214 -4.30023 0.01900 215 -4.27384 0.00137 216 -4.12413 0.00000 217 -4.01920 0.00000 218 -3.96930 0.00000 219 -3.79774 0.00000 220 -3.66943 0.00000 221 -3.64712 0.00000 222 -3.54646 0.00000 223 -3.02589 0.00000 224 -2.87377 0.00000 225 -2.39264 0.00000 226 -2.27121 0.00000 227 -2.13222 0.00000 228 -2.13216 0.00000 229 -1.88150 0.00000 230 -1.87804 0.00000 231 -1.59723 0.00000 232 -1.34652 0.00000 233 -1.11723 0.00000 234 -1.09117 0.00000 235 -0.48800 0.00000 236 -0.46434 0.00000 237 -0.25384 0.00000 238 -0.21806 0.00000 239 0.51117 0.00000 240 0.57764 0.00000 241 0.78737 0.00000 242 0.80340 0.00000 243 1.01838 0.00000 244 1.14484 0.00000 245 1.16821 0.00000 246 1.30410 0.00000 247 1.32014 0.00000 248 1.56276 0.00000 249 1.69619 0.00000 Total Charge: 0.000000 electrons Dipole Moment: [-0.30728268 -0.08892229 -0.08893698] Forces in eV/Ang: 0 Au 0.05335 0.19413 0.19425 1 Au -0.46613 0.16272 0.16302 2 Au 0.17313 0.19574 0.34344 3 Au 0.20065 -0.18329 -0.30085 4 Au 0.17334 0.34350 0.19553 5 Au 0.20084 -0.30074 -0.18139 6 Au 0.03510 0.10304 -0.21463 7 Au 0.20677 0.30261 -0.05013 8 Au -0.22158 -0.15437 -0.07817 9 Au 0.05263 -0.09165 0.09351 10 Au 0.04451 0.29432 0.05983 11 Au -0.04465 0.11733 -0.23535 12 Au 0.16593 0.11870 0.00104 13 Au -0.01570 0.07743 -0.18755 14 Au 0.07420 -0.13993 0.19701 15 Au 0.05153 0.17256 -0.03227 16 Au -0.12197 -0.17448 -0.10531 17 Au -0.22855 -0.03220 -0.24860 18 Au 0.03481 -0.21479 0.10269 19 Au -0.22177 -0.07821 -0.15456 20 Au 0.20681 -0.04956 0.30202 21 Au 0.05243 0.09396 -0.09100 22 Au 0.07420 0.19707 -0.14023 23 Au 0.05229 -0.03210 0.17199 24 Au -0.12220 -0.10536 -0.17408 25 Au -0.22864 -0.24855 -0.03311 26 Au 0.04460 0.05994 0.29430 27 Au -0.04505 -0.23512 0.11749 28 Au 0.16603 0.00095 0.11833 29 Au -0.01546 -0.18824 0.07732 30 Au -0.17824 -0.15107 -0.15088 31 Au 0.01291 -0.16392 -0.03694 32 Au 0.01268 -0.03685 -0.16429 33 Au -0.24571 -0.03737 -0.03709 34 Au 0.02238 -0.13425 -0.13463 35 Au 0.03964 0.28491 0.11035 36 Au 0.03951 0.10932 0.28403 37 Au -0.01696 0.02559 0.02620 38 C 0.82049 0.83126 0.83115 39 O -0.78948 -0.90180 -0.90181 Forces in eV/Ang: 0 Au 0.05335 0.19413 0.19425 1 Au -0.46613 0.16272 0.16302 2 Au 0.17313 0.19574 0.34344 3 Au 0.20065 -0.18329 -0.30085 4 Au 0.17334 0.34350 0.19553 5 Au 0.20084 -0.30074 -0.18139 6 Au 0.03510 0.10304 -0.21463 7 Au 0.20677 0.30261 -0.05013 8 Au -0.22158 -0.15437 -0.07817 9 Au 0.05263 -0.09165 0.09351 10 Au 0.04451 0.29432 0.05983 11 Au -0.04465 0.11733 -0.23535 12 Au 0.16593 0.11870 0.00104 13 Au -0.01570 0.07743 -0.18755 14 Au 0.07420 -0.13993 0.19701 15 Au 0.05153 0.17256 -0.03227 16 Au -0.12197 -0.17448 -0.10531 17 Au -0.22855 -0.03220 -0.24860 18 Au 0.03481 -0.21479 0.10269 19 Au -0.22177 -0.07821 -0.15456 20 Au 0.20681 -0.04956 0.30202 21 Au 0.05243 0.09396 -0.09100 22 Au 0.07420 0.19707 -0.14023 23 Au 0.05229 -0.03210 0.17199 24 Au -0.12220 -0.10536 -0.17408 25 Au -0.22864 -0.24855 -0.03311 26 Au 0.04460 0.05994 0.29430 27 Au -0.04505 -0.23512 0.11749 28 Au 0.16603 0.00095 0.11833 29 Au -0.01546 -0.18824 0.07732 30 Au -0.17824 -0.15107 -0.15088 31 Au 0.01291 -0.16392 -0.03694 32 Au 0.01268 -0.03685 -0.16429 33 Au -0.24571 -0.03737 -0.03709 34 Au 0.02238 -0.13425 -0.13463 35 Au 0.03964 0.28491 0.11035 36 Au 0.03951 0.10932 0.28403 37 Au -0.01696 0.02559 0.02620 38 C 0.82049 0.83126 0.83115 39 O -0.78948 -0.90180 -0.90181 Positions: 0 Au 11.0639 10.0374 10.0373 1 Au 7.1053 10.0318 10.0318 2 Au 8.9866 12.0291 10.0281 3 Au 9.1144 8.0199 10.0210 4 Au 8.9866 10.0281 12.0291 5 Au 9.1144 10.0210 8.0199 6 Au 8.9551 12.0508 14.0634 7 Au 9.1140 12.0626 5.9787 8 Au 9.0312 8.0613 14.0721 9 Au 9.1492 7.9958 5.9801 10 Au 13.1260 9.9796 12.0928 11 Au 13.1311 10.0236 8.0149 12 Au 5.0830 9.9890 12.0395 13 Au 5.1799 9.9942 8.0046 14 Au 11.0075 13.9809 10.0489 15 Au 11.1213 5.9982 10.0403 16 Au 6.9975 14.0955 9.9868 17 Au 7.1968 5.9318 10.0641 18 Au 8.9551 14.0634 12.0508 19 Au 9.0312 14.0721 8.0612 20 Au 9.1140 5.9787 12.0626 21 Au 9.1492 5.9801 7.9958 22 Au 11.0075 10.0489 13.9809 23 Au 11.1213 10.0405 5.9981 24 Au 6.9975 9.9868 14.0955 25 Au 7.1968 10.0642 5.9316 26 Au 13.1259 12.0929 9.9794 27 Au 13.1311 8.0150 10.0236 28 Au 5.0830 12.0395 9.9890 29 Au 5.1799 8.0046 9.9942 30 Au 11.1002 12.1704 12.1704 31 Au 11.2194 12.1351 7.9344 32 Au 11.2194 7.9344 12.1351 33 Au 11.2432 7.9114 7.9114 34 Au 6.7949 12.2195 12.2194 35 Au 6.8791 12.2393 7.7634 36 Au 6.8791 7.7634 12.2393 37 Au 7.0309 7.8067 7.8065 38 C 14.3997 11.7211 11.7211 39 O 15.1045 12.4225 12.4225 .------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | Au | | | Au Au Au | | | Au Au O | | | Au C | | | Au AuAu Au Au | | | AuAu Au Au Au | | | Au Au AuAu | | | | | | Au Au Au AuAu | | | AuAu Au Au Au | | | AuAu | | | Au Au Au | | | Au | | .--------------Au--------------------------------. | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / |/ / *------------------------------------------------* Unit Cell: Periodic Length Points Spacing ----------------------------------------- x-axis no 20.0000 112 0.1786 y-axis no 20.0000 112 0.1786 z-axis no 20.0000 112 0.1786 Using the PBE Exchange-Correlation Functional. Spin-Paired Calculation Au-setup: name : Gold id : b12133f335f6ca0d89c4b1ccaa844e9a Z : 79 valence: 11 core : 68 charge : 0.0 file : /home/camp/askhl/setups/Au.PBE.gz cutoffs: 1.32(comp), 2.33(filt), 2.81(core), lmax=2 valence states: energy radius 6s(1) -5.728 1.323 6p(0) -0.775 1.323 5d(10) -6.891 1.323 *s 21.484 1.323 *p 26.436 1.323 *d 20.321 1.323 C-setup: name : Carbon id : 4aa54d4b901d75f77cc0ea3eec22967b Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/camp/askhl/setups/C.PBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2) -13.751 0.635 2p(2) -5.284 0.635 *s 13.461 0.635 *p 21.927 0.635 *d 0.000 0.635 O-setup: name : Oxygen id : c7d727ddbf81696289a2bba6bb064aec Z : 8 valence: 6 core : 2 charge : 0.0 file : /home/camp/askhl/setups/O.PBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -23.961 0.741 2p(4) -9.029 0.741 *s 3.251 0.741 *p 18.182 0.741 *d 0.000 0.741 Total Charge: 0.000000 Fermi Temperature: 0.010000 Mode: lcao Eigen Solver: lcao (direct) Diagonalizer: Lapack Inverse Cholesky: Lapack Poisson Solver: GaussSeidel (Mehrstellen finite-difference stencil) Interpolation: 6th Order Reference Energy: -19633809.731714 Gamma Point Calculation Using Domain Decomposition: 2 x 2 x 1 1 k-point in the Irreducible Part of the Brillouin Zone (total: 1) Linear Mixing Parameter: 0.1 Pulay Mixing with 5 Old Densities Damping of Long Wave Oscillations: 100 Convergence Criteria: Total Energy Change per Atom: 0.001 eV / atom Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 250 Bands to Converge: Occupied States Only Number of Valence Electrons: 428 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 05:37:32 -78.96099 4 5 iter: 2 05:37:53 -2.7 -78.92972 4 4 iter: 3 05:38:14 -2.9 -78.91737 3 3 iter: 4 05:38:34 -3.1 -78.91180 2 3 iter: 5 05:38:54 -3.3 -78.91152 2 3 iter: 6 05:39:14 -3.6 -78.91170 1 2 iter: 7 05:39:33 -3.8 -78.91129 2 2 iter: 8 05:39:52 -4.1 -78.91099 1 2 ------------------------------------ Converged After 8 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -19633809.73171) ------------------------- Kinetic: -484.76742 Potential: +461.11191 External: +0.00000 XC: -56.51000 Entropy (-ST): -0.00088 Local: +1.25497 ------------------------- Free Energy: -78.91143 Zero Kelvin: -78.91099 Fermi Level: -4.35738318443 Band Eigenvalues Occupancy 0 -27.30616 2.00000 1 -14.52343 2.00000 2 -12.92262 2.00000 3 -11.83773 2.00000 4 -11.75024 2.00000 5 -11.73430 2.00000 6 -11.50542 2.00000 7 -11.24803 2.00000 8 -10.96898 2.00000 9 -10.95582 2.00000 10 -10.89371 2.00000 11 -10.82585 2.00000 12 -10.75352 2.00000 13 -10.71541 2.00000 14 -10.70112 2.00000 15 -10.67237 2.00000 16 -10.65005 2.00000 17 -10.62450 2.00000 18 -10.58078 2.00000 19 -10.45671 2.00000 20 -10.45168 2.00000 21 -10.42154 2.00000 22 -10.33734 2.00000 23 -10.28586 2.00000 24 -10.24139 2.00000 25 -10.13159 2.00000 26 -10.09689 2.00000 27 -10.09241 2.00000 28 -10.08672 2.00000 29 -10.03075 2.00000 30 -10.00959 2.00000 31 -9.99846 2.00000 32 -9.95907 2.00000 33 -9.95491 2.00000 34 -9.92544 2.00000 35 -9.91386 2.00000 36 -9.89387 2.00000 37 -9.88754 2.00000 38 -9.87971 2.00000 39 -9.87621 2.00000 40 -9.86253 2.00000 41 -9.86131 2.00000 42 -9.83015 2.00000 43 -9.76310 2.00000 44 -9.74570 2.00000 45 -9.73460 2.00000 46 -9.67128 2.00000 47 -9.66226 2.00000 48 -9.52380 2.00000 49 -9.52313 2.00000 50 -9.50062 2.00000 51 -9.49030 2.00000 52 -9.45897 2.00000 53 -9.45719 2.00000 54 -9.38250 2.00000 55 -9.27582 2.00000 56 -9.25592 2.00000 57 -9.25558 2.00000 58 -9.23396 2.00000 59 -9.20719 2.00000 60 -9.20389 2.00000 61 -9.16282 2.00000 62 -9.16117 2.00000 63 -9.14752 2.00000 64 -9.13623 2.00000 65 -9.12789 2.00000 66 -9.10135 2.00000 67 -9.09794 2.00000 68 -9.07632 2.00000 69 -9.05831 2.00000 70 -9.03683 2.00000 71 -9.02684 2.00000 72 -9.01166 2.00000 73 -9.00349 2.00000 74 -8.99208 2.00000 75 -8.97548 2.00000 76 -8.96018 2.00000 77 -8.93194 2.00000 78 -8.90734 2.00000 79 -8.86724 2.00000 80 -8.85084 2.00000 81 -8.82809 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2.00000 178 -6.88930 2.00000 179 -6.88486 2.00000 180 -6.88083 2.00000 181 -6.87771 2.00000 182 -6.86634 2.00000 183 -6.86008 2.00000 184 -6.85453 2.00000 185 -6.85239 2.00000 186 -6.81542 2.00000 187 -6.81124 2.00000 188 -6.78408 2.00000 189 -6.76710 2.00000 190 -6.66373 2.00000 191 -6.64721 2.00000 192 -6.62260 2.00000 193 -6.59973 2.00000 194 -6.58808 2.00000 195 -6.58082 2.00000 196 -6.57648 2.00000 197 -6.56358 2.00000 198 -6.51206 2.00000 199 -6.47284 2.00000 200 -6.45512 2.00000 201 -6.36216 2.00000 202 -6.35138 2.00000 203 -6.34535 2.00000 204 -6.32490 2.00000 205 -5.96302 2.00000 206 -5.93862 2.00000 207 -5.75295 2.00000 208 -5.72569 2.00000 209 -5.70117 2.00000 210 -5.59526 2.00000 211 -5.16419 2.00000 212 -4.53211 2.00000 213 -4.41461 1.99348 214 -4.30008 0.00647 215 -4.25233 0.00005 216 -4.14229 0.00000 217 -4.03471 0.00000 218 -3.96158 0.00000 219 -3.82293 0.00000 220 -3.68678 0.00000 221 -3.63805 0.00000 222 -3.53254 0.00000 223 -3.03054 0.00000 224 -2.88908 0.00000 225 -2.39875 0.00000 226 -2.27656 0.00000 227 -2.14551 0.00000 228 -2.11885 0.00000 229 -1.90965 0.00000 230 -1.88602 0.00000 231 -1.59331 0.00000 232 -1.35560 0.00000 233 -1.09810 0.00000 234 -1.09267 0.00000 235 -0.50619 0.00000 236 -0.48020 0.00000 237 -0.24997 0.00000 238 -0.21981 0.00000 239 0.50247 0.00000 240 0.59859 0.00000 241 0.77364 0.00000 242 0.80954 0.00000 243 0.99533 0.00000 244 1.12978 0.00000 245 1.17950 0.00000 246 1.26250 0.00000 247 1.32160 0.00000 248 1.56352 0.00000 249 1.68349 0.00000 Total Charge: 0.000000 electrons Dipole Moment: [-0.35094292 -0.10565972 -0.10568007] Forces in eV/Ang: 0 Au -0.08019 -0.04410 -0.04380 1 Au -0.01748 -0.00364 -0.00365 2 Au -0.06015 -0.07173 0.05831 3 Au -0.01451 0.06618 -0.00473 4 Au -0.06015 0.05844 -0.07182 5 Au -0.01480 -0.00482 0.06602 6 Au -0.08055 -0.02785 -0.01240 7 Au 0.07969 0.26660 0.17845 8 Au 0.05579 -0.33463 -0.22903 9 Au 0.06706 -0.01996 -0.09028 10 Au 0.26382 0.20700 0.00456 11 Au 0.02503 -0.02187 0.00098 12 Au -0.00195 -0.01890 -0.03340 13 Au 0.16536 -0.08183 -0.05619 14 Au 0.01548 0.09673 0.07080 15 Au -0.00741 -0.02119 0.00077 16 Au -0.14540 -0.02572 0.13122 17 Au -0.19386 0.08469 -0.15481 18 Au -0.08038 -0.01227 -0.02782 19 Au 0.05590 -0.22919 -0.33442 20 Au 0.07979 0.17847 0.26600 21 Au 0.06670 -0.09021 -0.02042 22 Au 0.01588 0.07082 0.09628 23 Au -0.00735 -0.00048 -0.02131 24 Au -0.14547 0.13146 -0.02590 25 Au -0.19392 -0.15514 0.08511 26 Au 0.26521 0.00445 0.20821 27 Au 0.02499 0.00107 -0.02159 28 Au -0.00212 -0.03348 -0.01903 29 Au 0.16528 -0.05604 -0.08197 30 Au 0.04993 -0.01987 -0.01977 31 Au -0.19744 0.06902 -0.12286 32 Au -0.19685 -0.12254 0.06849 33 Au -0.03204 0.02145 0.02084 34 Au 0.23062 -0.02714 -0.02643 35 Au 0.06882 0.01817 0.01850 36 Au 0.06883 0.01858 0.01822 37 Au -0.27920 0.20784 0.20814 38 C 1.29872 1.36644 1.36583 39 O -1.31782 -1.44737 -1.44753 Forces in eV/Ang: 0 Au -0.08019 -0.04410 -0.04380 1 Au -0.01748 -0.00364 -0.00365 2 Au -0.06015 -0.07173 0.05831 3 Au -0.01451 0.06618 -0.00473 4 Au -0.06015 0.05844 -0.07182 5 Au -0.01480 -0.00482 0.06602 6 Au -0.08055 -0.02785 -0.01240 7 Au 0.07969 0.26660 0.17845 8 Au 0.05579 -0.33463 -0.22903 9 Au 0.06706 -0.01996 -0.09028 10 Au 0.26382 0.20700 0.00456 11 Au 0.02503 -0.02187 0.00098 12 Au -0.00195 -0.01890 -0.03340 13 Au 0.16536 -0.08183 -0.05619 14 Au 0.01548 0.09673 0.07080 15 Au -0.00741 -0.02119 0.00077 16 Au -0.14540 -0.02572 0.13122 17 Au -0.19386 0.08469 -0.15481 18 Au -0.08038 -0.01227 -0.02782 19 Au 0.05590 -0.22919 -0.33442 20 Au 0.07979 0.17847 0.26600 21 Au 0.06670 -0.09021 -0.02042 22 Au 0.01588 0.07082 0.09628 23 Au -0.00735 -0.00048 -0.02131 24 Au -0.14547 0.13146 -0.02590 25 Au -0.19392 -0.15514 0.08511 26 Au 0.26521 0.00445 0.20821 27 Au 0.02499 0.00107 -0.02159 28 Au -0.00212 -0.03348 -0.01903 29 Au 0.16528 -0.05604 -0.08197 30 Au 0.04993 -0.01987 -0.01977 31 Au -0.19744 0.06902 -0.12286 32 Au -0.19685 -0.12254 0.06849 33 Au -0.03204 0.02145 0.02084 34 Au 0.23062 -0.02714 -0.02643 35 Au 0.06882 0.01817 0.01850 36 Au 0.06883 0.01858 0.01822 37 Au -0.27920 0.20784 0.20814 38 C 1.29872 1.36644 1.36583 39 O -1.31782 -1.44737 -1.44753 Positions: 0 Au 11.0824 10.0552 10.0553 1 Au 7.1104 10.0272 10.0272 2 Au 8.9992 12.0275 10.0315 3 Au 9.1110 8.0215 10.0257 4 Au 8.9992 10.0315 12.0275 5 Au 9.1110 10.0256 8.0214 6 Au 8.9601 12.0530 14.0584 7 Au 9.1140 12.0649 5.9793 8 Au 9.0343 8.0324 14.0499 9 Au 9.1230 7.9676 5.9692 10 Au 13.1576 10.0041 12.0936 11 Au 13.1233 10.0214 8.0069 12 Au 5.0930 10.0004 12.0524 13 Au 5.1790 9.9997 8.0075 14 Au 11.0278 13.9612 10.0554 15 Au 11.1240 5.9908 10.0011 16 Au 7.0141 14.0813 9.9796 17 Au 7.1737 5.9494 10.0436 18 Au 8.9601 14.0583 12.0531 19 Au 9.0343 14.0500 8.0324 20 Au 9.1140 5.9793 12.0649 21 Au 9.1229 5.9692 7.9676 22 Au 11.0278 10.0553 13.9613 23 Au 11.1240 10.0013 5.9909 24 Au 7.0140 9.9796 14.0813 25 Au 7.1738 10.0437 5.9492 26 Au 13.1574 12.0936 10.0040 27 Au 13.1233 8.0069 10.0214 28 Au 5.0930 12.0524 10.0005 29 Au 5.1790 8.0075 9.9997 30 Au 11.1001 12.1640 12.1639 31 Au 11.2197 12.1282 7.9351 32 Au 11.2197 7.9352 12.1282 33 Au 11.2538 7.9114 7.9113 34 Au 6.8254 12.2012 12.2011 35 Au 6.8713 12.2189 7.7691 36 Au 6.8713 7.7693 12.2189 37 Au 7.0073 7.8277 7.8276 38 C 14.3833 11.7470 11.7470 39 O 15.0764 12.4427 12.4427 .------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | Au | | | Au Au | | | Au Auu O | | | Au C | | | Au AuAu Au Au | | | AAu Au Au Au | | | Au Au Au | | | Au | | | Au Au Au AuAu | | | AuAu Au Au Au | | | AuAu | | | Au Au | | | Au Au | | .--------------Au--------------------------------. | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / |/ / *------------------------------------------------* Unit Cell: Periodic Length Points Spacing ----------------------------------------- x-axis no 20.0000 112 0.1786 y-axis no 20.0000 112 0.1786 z-axis no 20.0000 112 0.1786 Using the PBE Exchange-Correlation Functional. Spin-Paired Calculation Au-setup: name : Gold id : b12133f335f6ca0d89c4b1ccaa844e9a Z : 79 valence: 11 core : 68 charge : 0.0 file : /home/camp/askhl/setups/Au.PBE.gz cutoffs: 1.32(comp), 2.33(filt), 2.81(core), lmax=2 valence states: energy radius 6s(1) -5.728 1.323 6p(0) -0.775 1.323 5d(10) -6.891 1.323 *s 21.484 1.323 *p 26.436 1.323 *d 20.321 1.323 C-setup: name : Carbon id : 4aa54d4b901d75f77cc0ea3eec22967b Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/camp/askhl/setups/C.PBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2) -13.751 0.635 2p(2) -5.284 0.635 *s 13.461 0.635 *p 21.927 0.635 *d 0.000 0.635 O-setup: name : Oxygen id : c7d727ddbf81696289a2bba6bb064aec Z : 8 valence: 6 core : 2 charge : 0.0 file : /home/camp/askhl/setups/O.PBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -23.961 0.741 2p(4) -9.029 0.741 *s 3.251 0.741 *p 18.182 0.741 *d 0.000 0.741 Total Charge: 0.000000 Fermi Temperature: 0.010000 Mode: lcao Eigen Solver: lcao (direct) Diagonalizer: Lapack Inverse Cholesky: Lapack Poisson Solver: GaussSeidel (Mehrstellen finite-difference stencil) Interpolation: 6th Order Reference Energy: -19633809.731714 Gamma Point Calculation Using Domain Decomposition: 2 x 2 x 1 1 k-point in the Irreducible Part of the Brillouin Zone (total: 1) Linear Mixing Parameter: 0.1 Pulay Mixing with 5 Old Densities Damping of Long Wave Oscillations: 100 Convergence Criteria: Total Energy Change per Atom: 0.001 eV / atom Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 250 Bands to Converge: Occupied States Only Number of Valence Electrons: 428 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 05:40:45 -78.99242 4 5 iter: 2 05:41:07 -2.7 -78.95577 4 4 iter: 3 05:41:27 -3.1 -78.95399 2 2 iter: 4 05:41:47 -3.2 -78.95236 1 3 iter: 5 05:42:08 -3.5 -78.95266 2 3 iter: 6 05:42:27 -3.7 -78.95143 2 2 iter: 7 05:42:47 -3.9 -78.95167 2 2 iter: 8 05:43:06 -4.1 -78.95179 2 2 ------------------------------------ Converged After 8 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -19633809.73171) ------------------------- Kinetic: -482.24069 Potential: +459.06791 External: +0.00000 XC: -57.09094 Entropy (-ST): -0.00200 Local: +1.31293 ------------------------- Free Energy: -78.95280 Zero Kelvin: -78.95179 Fermi Level: -4.3616801019 Band Eigenvalues Occupancy 0 -27.54324 2.00000 1 -14.66213 2.00000 2 -12.93154 2.00000 3 -11.91894 2.00000 4 -11.73654 2.00000 5 -11.73649 2.00000 6 -11.59634 2.00000 7 -11.38117 2.00000 8 -10.97207 2.00000 9 -10.95306 2.00000 10 -10.93489 2.00000 11 -10.87097 2.00000 12 -10.80456 2.00000 13 -10.75685 2.00000 14 -10.71314 2.00000 15 -10.69253 2.00000 16 -10.67214 2.00000 17 -10.61499 2.00000 18 -10.59324 2.00000 19 -10.47169 2.00000 20 -10.46004 2.00000 21 -10.43723 2.00000 22 -10.33584 2.00000 23 -10.28741 2.00000 24 -10.25592 2.00000 25 -10.15168 2.00000 26 -10.12419 2.00000 27 -10.10249 2.00000 28 -10.09166 2.00000 29 -10.03431 2.00000 30 -10.01634 2.00000 31 -10.00093 2.00000 32 -9.96644 2.00000 33 -9.96413 2.00000 34 -9.93130 2.00000 35 -9.90878 2.00000 36 -9.90110 2.00000 37 -9.89159 2.00000 38 -9.87193 2.00000 39 -9.87091 2.00000 40 -9.86646 2.00000 41 -9.85854 2.00000 42 -9.83999 2.00000 43 -9.78051 2.00000 44 -9.77039 2.00000 45 -9.74359 2.00000 46 -9.66234 2.00000 47 -9.65581 2.00000 48 -9.53704 2.00000 49 -9.52112 2.00000 50 -9.50308 2.00000 51 -9.47574 2.00000 52 -9.47013 2.00000 53 -9.45581 2.00000 54 -9.36880 2.00000 55 -9.27065 2.00000 56 -9.25884 2.00000 57 -9.25105 2.00000 58 -9.23108 2.00000 59 -9.20320 2.00000 60 -9.20056 2.00000 61 -9.18067 2.00000 62 -9.17234 2.00000 63 -9.15859 2.00000 64 -9.13096 2.00000 65 -9.12947 2.00000 66 -9.10564 2.00000 67 -9.10433 2.00000 68 -9.08430 2.00000 69 -9.06459 2.00000 70 -9.04373 2.00000 71 -9.03080 2.00000 72 -8.99836 2.00000 73 -8.99180 2.00000 74 -8.99043 2.00000 75 -8.98472 2.00000 76 -8.95143 2.00000 77 -8.94248 2.00000 78 -8.89846 2.00000 79 -8.87155 2.00000 80 -8.83430 2.00000 81 -8.82527 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2.00000 178 -6.88768 2.00000 179 -6.88301 2.00000 180 -6.87567 2.00000 181 -6.86866 2.00000 182 -6.86513 2.00000 183 -6.86082 2.00000 184 -6.85328 2.00000 185 -6.84547 2.00000 186 -6.81121 2.00000 187 -6.80750 2.00000 188 -6.77955 2.00000 189 -6.75641 2.00000 190 -6.66084 2.00000 191 -6.64678 2.00000 192 -6.62224 2.00000 193 -6.59649 2.00000 194 -6.58794 2.00000 195 -6.57441 2.00000 196 -6.57371 2.00000 197 -6.55163 2.00000 198 -6.51102 2.00000 199 -6.47290 2.00000 200 -6.45527 2.00000 201 -6.35909 2.00000 202 -6.35408 2.00000 203 -6.34979 2.00000 204 -6.30395 2.00000 205 -5.94806 2.00000 206 -5.91170 2.00000 207 -5.74902 2.00000 208 -5.73016 2.00000 209 -5.70972 2.00000 210 -5.58549 2.00000 211 -5.14920 2.00000 212 -4.53036 2.00000 213 -4.40901 1.98255 214 -4.31435 0.01744 215 -4.24397 0.00002 216 -4.12287 0.00000 217 -4.04232 0.00000 218 -3.96610 0.00000 219 -3.81319 0.00000 220 -3.68505 0.00000 221 -3.61752 0.00000 222 -3.50824 0.00000 223 -3.00662 0.00000 224 -2.87533 0.00000 225 -2.37661 0.00000 226 -2.26901 0.00000 227 -2.12070 0.00000 228 -2.10860 0.00000 229 -1.88550 0.00000 230 -1.87333 0.00000 231 -1.57336 0.00000 232 -1.35617 0.00000 233 -1.08284 0.00000 234 -1.08115 0.00000 235 -0.51018 0.00000 236 -0.50897 0.00000 237 -0.25000 0.00000 238 -0.23964 0.00000 239 0.52760 0.00000 240 0.60971 0.00000 241 0.80444 0.00000 242 0.80560 0.00000 243 1.00237 0.00000 244 1.12542 0.00000 245 1.17935 0.00000 246 1.26616 0.00000 247 1.31187 0.00000 248 1.53194 0.00000 249 1.67651 0.00000 Total Charge: -0.000000 electrons Dipole Moment: [-0.30637777 -0.09385412 -0.0937865 ] Forces in eV/Ang: 0 Au -0.18038 -0.17774 -0.17812 1 Au -0.04109 0.05808 0.05794 2 Au -0.08209 -0.07163 -0.00156 3 Au 0.13185 -0.00234 -0.13182 4 Au -0.08196 -0.00066 -0.07093 5 Au 0.13162 -0.13105 -0.00145 6 Au -0.03555 -0.03832 0.06040 7 Au 0.05098 0.04638 0.11317 8 Au 0.08522 -0.17276 -0.18172 9 Au 0.10102 0.10185 0.05096 10 Au 0.10943 -0.10399 0.02259 11 Au 0.05328 0.04219 0.08150 12 Au -0.08782 -0.04425 -0.10972 13 Au -0.02043 -0.08479 0.01716 14 Au -0.05175 0.18051 -0.03268 15 Au -0.15055 0.02624 0.11470 16 Au -0.10925 0.05920 0.08628 17 Au -0.02755 -0.00711 -0.07152 18 Au -0.03574 0.06067 -0.03842 19 Au 0.08550 -0.18218 -0.17269 20 Au 0.05106 0.11298 0.04581 21 Au 0.10103 0.05123 0.10147 22 Au -0.05120 -0.03229 0.17959 23 Au -0.15056 0.11366 0.02588 24 Au -0.10913 0.08624 0.05906 25 Au -0.02778 -0.07218 -0.00681 26 Au 0.11107 0.02230 -0.10280 27 Au 0.05314 0.08140 0.04235 28 Au -0.08794 -0.10965 -0.04462 29 Au -0.02050 0.01748 -0.08498 30 Au 0.06027 0.05728 0.05813 31 Au -0.09790 -0.01848 -0.10637 32 Au -0.09721 -0.10629 -0.01889 33 Au -0.28774 -0.03935 -0.03946 34 Au 0.18819 0.01761 0.01805 35 Au 0.15238 0.15850 -0.02151 36 Au 0.15215 -0.02207 0.15838 37 Au -0.08154 0.07187 0.07165 38 C 0.96286 0.83566 0.83500 39 O -0.66369 -0.77988 -0.78012 Forces in eV/Ang: 0 Au -0.18038 -0.17774 -0.17812 1 Au -0.04109 0.05808 0.05794 2 Au -0.08209 -0.07163 -0.00156 3 Au 0.13185 -0.00234 -0.13182 4 Au -0.08196 -0.00066 -0.07093 5 Au 0.13162 -0.13105 -0.00145 6 Au -0.03555 -0.03832 0.06040 7 Au 0.05098 0.04638 0.11317 8 Au 0.08522 -0.17276 -0.18172 9 Au 0.10102 0.10185 0.05096 10 Au 0.10943 -0.10399 0.02259 11 Au 0.05328 0.04219 0.08150 12 Au -0.08782 -0.04425 -0.10972 13 Au -0.02043 -0.08479 0.01716 14 Au -0.05175 0.18051 -0.03268 15 Au -0.15055 0.02624 0.11470 16 Au -0.10925 0.05920 0.08628 17 Au -0.02755 -0.00711 -0.07152 18 Au -0.03574 0.06067 -0.03842 19 Au 0.08550 -0.18218 -0.17269 20 Au 0.05106 0.11298 0.04581 21 Au 0.10103 0.05123 0.10147 22 Au -0.05120 -0.03229 0.17959 23 Au -0.15056 0.11366 0.02588 24 Au -0.10913 0.08624 0.05906 25 Au -0.02778 -0.07218 -0.00681 26 Au 0.11107 0.02230 -0.10280 27 Au 0.05314 0.08140 0.04235 28 Au -0.08794 -0.10965 -0.04462 29 Au -0.02050 0.01748 -0.08498 30 Au 0.06027 0.05728 0.05813 31 Au -0.09790 -0.01848 -0.10637 32 Au -0.09721 -0.10629 -0.01889 33 Au -0.28774 -0.03935 -0.03946 34 Au 0.18819 0.01761 0.01805 35 Au 0.15238 0.15850 -0.02151 36 Au 0.15215 -0.02207 0.15838 37 Au -0.08154 0.07187 0.07165 38 C 0.96286 0.83566 0.83500 39 O -0.66369 -0.77988 -0.78012 Positions: 0 Au 11.0645 10.0343 10.0343 1 Au 7.1152 10.0206 10.0204 2 Au 8.9881 12.0222 10.0225 3 Au 9.1085 8.0252 10.0349 4 Au 8.9880 10.0225 12.0222 5 Au 9.1085 10.0349 8.0251 6 Au 8.9561 12.0392 14.0641 7 Au 9.1009 12.0633 5.9848 8 Au 9.0403 8.0005 14.0266 9 Au 9.1398 7.9891 5.9774 10 Au 13.1709 10.0075 12.0895 11 Au 13.1323 10.0247 8.0227 12 Au 5.0842 9.9879 12.0375 13 Au 5.1753 9.9814 8.0075 14 Au 11.0128 13.9779 10.0485 15 Au 11.1186 5.9935 10.0269 16 Au 7.0020 14.0927 9.9915 17 Au 7.1575 5.9642 10.0244 18 Au 8.9561 14.0640 12.0392 19 Au 9.0403 14.0266 8.0005 20 Au 9.1009 5.9849 12.0633 21 Au 9.1398 5.9774 7.9891 22 Au 11.0128 10.0485 13.9780 23 Au 11.1186 10.0269 5.9934 24 Au 7.0019 9.9915 14.0927 25 Au 7.1575 10.0244 5.9641 26 Au 13.1710 12.0895 10.0075 27 Au 13.1324 8.0227 10.0246 28 Au 5.0842 12.0375 9.9878 29 Au 5.1754 8.0076 9.9814 30 Au 11.1095 12.1771 12.1771 31 Au 11.2175 12.1444 7.9284 32 Au 11.2175 7.9284 12.1444 33 Au 11.2591 7.9118 7.9117 34 Au 6.8564 12.1833 12.1833 35 Au 6.8711 12.2143 7.7704 36 Au 6.8712 7.7706 12.2143 37 Au 6.9889 7.8423 7.8422 38 C 14.3999 11.7212 11.7212 39 O 15.1047 12.4226 12.4227 .------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | Au | | | Au Au | | | Au Au Au O | | | Au C | | | Au AuAu Au Au | | | AAu Au Au Au | | | Au Au Au | | | Au | | | Au Au Au AuAu | | | AuAu Au Au Au | | | Au AuAu | | | Au Au | | | Au | | .--------------Au--------------------------------. | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / |/ / *------------------------------------------------* Unit Cell: Periodic Length Points Spacing ----------------------------------------- x-axis no 20.0000 112 0.1786 y-axis no 20.0000 112 0.1786 z-axis no 20.0000 112 0.1786 Using the PBE Exchange-Correlation Functional. Spin-Paired Calculation Au-setup: name : Gold id : b12133f335f6ca0d89c4b1ccaa844e9a Z : 79 valence: 11 core : 68 charge : 0.0 file : /home/camp/askhl/setups/Au.PBE.gz cutoffs: 1.32(comp), 2.33(filt), 2.81(core), lmax=2 valence states: energy radius 6s(1) -5.728 1.323 6p(0) -0.775 1.323 5d(10) -6.891 1.323 *s 21.484 1.323 *p 26.436 1.323 *d 20.321 1.323 C-setup: name : Carbon id : 4aa54d4b901d75f77cc0ea3eec22967b Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/camp/askhl/setups/C.PBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2) -13.751 0.635 2p(2) -5.284 0.635 *s 13.461 0.635 *p 21.927 0.635 *d 0.000 0.635 O-setup: name : Oxygen id : c7d727ddbf81696289a2bba6bb064aec Z : 8 valence: 6 core : 2 charge : 0.0 file : /home/camp/askhl/setups/O.PBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -23.961 0.741 2p(4) -9.029 0.741 *s 3.251 0.741 *p 18.182 0.741 *d 0.000 0.741 Total Charge: 0.000000 Fermi Temperature: 0.010000 Mode: lcao Eigen Solver: lcao (direct) Diagonalizer: Lapack Inverse Cholesky: Lapack Poisson Solver: GaussSeidel (Mehrstellen finite-difference stencil) Interpolation: 6th Order Reference Energy: -19633809.731714 Gamma Point Calculation Using Domain Decomposition: 2 x 2 x 1 1 k-point in the Irreducible Part of the Brillouin Zone (total: 1) Linear Mixing Parameter: 0.1 Pulay Mixing with 5 Old Densities Damping of Long Wave Oscillations: 100 Convergence Criteria: Total Energy Change per Atom: 0.001 eV / atom Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 250 Bands to Converge: Occupied States Only Number of Valence Electrons: 428 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 05:44:00 -78.99887 3 5 iter: 2 05:44:22 -2.8 -78.96274 4 4 iter: 3 05:44:41 -3.1 -78.95998 2 2 iter: 4 05:45:02 -3.2 -78.95781 2 3 iter: 5 05:45:22 -3.4 -78.95741 2 3 iter: 6 05:45:41 -3.7 -78.95768 2 2 iter: 7 05:46:00 -3.9 -78.95729 2 2 iter: 8 05:46:20 -4.1 -78.95677 1 2 ------------------------------------ Converged After 8 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -19633809.73171) ------------------------- Kinetic: -484.11480 Potential: +460.72353 External: +0.00000 XC: -56.85445 Entropy (-ST): -0.00256 Local: +1.29025 ------------------------- Free Energy: -78.95805 Zero Kelvin: -78.95677 Fermi Level: -4.36967847775 Band Eigenvalues Occupancy 0 -27.27615 2.00000 1 -14.72089 2.00000 2 -12.96055 2.00000 3 -11.87158 2.00000 4 -11.75779 2.00000 5 -11.74207 2.00000 6 -11.58556 2.00000 7 -11.32969 2.00000 8 -11.01272 2.00000 9 -10.95920 2.00000 10 -10.92447 2.00000 11 -10.85339 2.00000 12 -10.80629 2.00000 13 -10.74384 2.00000 14 -10.74289 2.00000 15 -10.69334 2.00000 16 -10.67197 2.00000 17 -10.64046 2.00000 18 -10.59149 2.00000 19 -10.48276 2.00000 20 -10.46689 2.00000 21 -10.44344 2.00000 22 -10.31190 2.00000 23 -10.30195 2.00000 24 -10.28192 2.00000 25 -10.17162 2.00000 26 -10.12224 2.00000 27 -10.12065 2.00000 28 -10.06758 2.00000 29 -10.05561 2.00000 30 -10.00968 2.00000 31 -10.00213 2.00000 32 -9.96723 2.00000 33 -9.96686 2.00000 34 -9.95146 2.00000 35 -9.91266 2.00000 36 -9.90532 2.00000 37 -9.90298 2.00000 38 -9.88328 2.00000 39 -9.87662 2.00000 40 -9.87501 2.00000 41 -9.85737 2.00000 42 -9.85261 2.00000 43 -9.80180 2.00000 44 -9.76646 2.00000 45 -9.74431 2.00000 46 -9.66174 2.00000 47 -9.66113 2.00000 48 -9.52672 2.00000 49 -9.52502 2.00000 50 -9.51856 2.00000 51 -9.49610 2.00000 52 -9.48930 2.00000 53 -9.46279 2.00000 54 -9.36733 2.00000 55 -9.26746 2.00000 56 -9.26114 2.00000 57 -9.26059 2.00000 58 -9.23264 2.00000 59 -9.20073 2.00000 60 -9.20067 2.00000 61 -9.17443 2.00000 62 -9.17168 2.00000 63 -9.16079 2.00000 64 -9.15042 2.00000 65 -9.13108 2.00000 66 -9.12585 2.00000 67 -9.11508 2.00000 68 -9.09480 2.00000 69 -9.08986 2.00000 70 -9.05795 2.00000 71 -9.05024 2.00000 72 -9.01426 2.00000 73 -9.00810 2.00000 74 -9.00643 2.00000 75 -8.98865 2.00000 76 -8.94845 2.00000 77 -8.94300 2.00000 78 -8.90326 2.00000 79 -8.87164 2.00000 80 -8.84725 2.00000 81 -8.83968 2.00000 82 -8.75884 2.00000 83 -8.75838 2.00000 84 -8.71075 2.00000 85 -8.69919 2.00000 86 -8.67574 2.00000 87 -8.66088 2.00000 88 -8.65997 2.00000 89 -8.59215 2.00000 90 -8.58961 2.00000 91 -8.53306 2.00000 92 -8.52517 2.00000 93 -8.46308 2.00000 94 -8.45274 2.00000 95 -8.41777 2.00000 96 -8.41583 2.00000 97 -8.37707 2.00000 98 -8.36079 2.00000 99 -8.31844 2.00000 100 -8.30497 2.00000 101 -8.28758 2.00000 102 -8.27652 2.00000 103 -8.26406 2.00000 104 -8.25228 2.00000 105 -8.24699 2.00000 106 -8.23275 2.00000 107 -8.20604 2.00000 108 -8.19138 2.00000 109 -8.16498 2.00000 110 -8.14224 2.00000 111 -8.11760 2.00000 112 -8.10328 2.00000 113 -8.08746 2.00000 114 -8.07542 2.00000 115 -8.06946 2.00000 116 -8.05951 2.00000 117 -8.04728 2.00000 118 -8.03985 2.00000 119 -7.99967 2.00000 120 -7.96478 2.00000 121 -7.96351 2.00000 122 -7.93529 2.00000 123 -7.93469 2.00000 124 -7.93189 2.00000 125 -7.72875 2.00000 126 -7.65906 2.00000 127 -7.61267 2.00000 128 -7.60692 2.00000 129 -7.59420 2.00000 130 -7.58050 2.00000 131 -7.56720 2.00000 132 -7.55519 2.00000 133 -7.55344 2.00000 134 -7.50433 2.00000 135 -7.49896 2.00000 136 -7.47682 2.00000 137 -7.47175 2.00000 138 -7.45515 2.00000 139 -7.42861 2.00000 140 -7.40299 2.00000 141 -7.38881 2.00000 142 -7.34538 2.00000 143 -7.32022 2.00000 144 -7.31294 2.00000 145 -7.29629 2.00000 146 -7.28611 2.00000 147 -7.26984 2.00000 148 -7.26451 2.00000 149 -7.26231 2.00000 150 -7.23013 2.00000 151 -7.19602 2.00000 152 -7.19062 2.00000 153 -7.17487 2.00000 154 -7.16548 2.00000 155 -7.15409 2.00000 156 -7.12233 2.00000 157 -7.12094 2.00000 158 -7.06599 2.00000 159 -7.05685 2.00000 160 -7.03967 2.00000 161 -7.02726 2.00000 162 -7.01838 2.00000 163 -7.00287 2.00000 164 -7.00188 2.00000 165 -6.99747 2.00000 166 -6.97522 2.00000 167 -6.97155 2.00000 168 -6.95297 2.00000 169 -6.95279 2.00000 170 -6.94590 2.00000 171 -6.94349 2.00000 172 -6.93834 2.00000 173 -6.93832 2.00000 174 -6.92097 2.00000 175 -6.91561 2.00000 176 -6.91530 2.00000 177 -6.89907 2.00000 178 -6.89507 2.00000 179 -6.89339 2.00000 180 -6.89215 2.00000 181 -6.87763 2.00000 182 -6.87206 2.00000 183 -6.86754 2.00000 184 -6.85920 2.00000 185 -6.85834 2.00000 186 -6.81712 2.00000 187 -6.81590 2.00000 188 -6.78379 2.00000 189 -6.76039 2.00000 190 -6.67811 2.00000 191 -6.64814 2.00000 192 -6.63105 2.00000 193 -6.60222 2.00000 194 -6.59075 2.00000 195 -6.57932 2.00000 196 -6.57756 2.00000 197 -6.56662 2.00000 198 -6.52295 2.00000 199 -6.48119 2.00000 200 -6.46231 2.00000 201 -6.36475 2.00000 202 -6.36375 2.00000 203 -6.35801 2.00000 204 -6.32565 2.00000 205 -5.96039 2.00000 206 -5.91155 2.00000 207 -5.74407 2.00000 208 -5.73752 2.00000 209 -5.72370 2.00000 210 -5.58119 2.00000 211 -5.14915 2.00000 212 -4.54626 2.00000 213 -4.41398 1.97646 214 -4.32535 0.02348 215 -4.26501 0.00006 216 -4.12144 0.00000 217 -4.04237 0.00000 218 -3.98474 0.00000 219 -3.79616 0.00000 220 -3.68576 0.00000 221 -3.62614 0.00000 222 -3.53194 0.00000 223 -3.00748 0.00000 224 -2.89390 0.00000 225 -2.38090 0.00000 226 -2.27529 0.00000 227 -2.13573 0.00000 228 -2.13571 0.00000 229 -1.87904 0.00000 230 -1.85906 0.00000 231 -1.58138 0.00000 232 -1.34874 0.00000 233 -1.10766 0.00000 234 -1.09203 0.00000 235 -0.52155 0.00000 236 -0.50321 0.00000 237 -0.26190 0.00000 238 -0.24930 0.00000 239 0.52519 0.00000 240 0.58261 0.00000 241 0.78344 0.00000 242 0.79844 0.00000 243 1.00914 0.00000 244 1.11402 0.00000 245 1.16526 0.00000 246 1.27339 0.00000 247 1.29508 0.00000 248 1.52332 0.00000 249 1.67526 0.00000 Total Charge: 0.000000 electrons Dipole Moment: [-0.35738318 -0.11001522 -0.11004155] Forces in eV/Ang: 0 Au 0.03924 0.03679 0.03648 1 Au -0.20707 0.09612 0.09613 2 Au 0.04992 0.09568 0.07432 3 Au 0.12791 -0.12491 -0.18534 4 Au 0.05009 0.07469 0.09597 5 Au 0.12800 -0.18482 -0.12382 6 Au 0.01843 0.03767 0.00497 7 Au 0.02256 -0.03208 -0.05492 8 Au -0.03404 0.03081 -0.01383 9 Au 0.01048 0.00513 0.12940 10 Au -0.14665 -0.18490 0.09231 11 Au -0.00507 0.07606 -0.03525 12 Au 0.00707 0.02738 -0.05111 13 Au -0.15057 0.10716 -0.03171 14 Au -0.01267 -0.00409 -0.00707 15 Au -0.05871 0.07901 0.06509 16 Au -0.05537 -0.03128 -0.05340 17 Au 0.03356 -0.09455 0.00790 18 Au 0.01818 0.00494 0.03745 19 Au -0.03408 -0.01406 0.03066 20 Au 0.02259 -0.05498 -0.03214 21 Au 0.01069 0.12964 0.00543 22 Au -0.01275 -0.00695 -0.00428 23 Au -0.05855 0.06549 0.07883 24 Au -0.05541 -0.05353 -0.03107 25 Au 0.03351 0.00775 -0.09495 26 Au -0.14699 0.09230 -0.18535 27 Au -0.00513 -0.03534 0.07594 28 Au 0.00712 -0.05109 0.02715 29 Au -0.15042 -0.03189 0.10716 30 Au -0.00175 -0.05552 -0.05520 31 Au 0.06172 -0.09883 0.02679 32 Au 0.06160 0.02667 -0.09874 33 Au -0.21892 -0.04039 -0.03976 34 Au 0.00598 -0.03433 -0.03454 35 Au 0.05280 0.15524 0.01955 36 Au 0.05259 0.01891 0.15478 37 Au 0.21720 -0.14283 -0.14282 38 C 1.46490 1.41818 1.41848 39 O -1.19857 -1.35251 -1.35249 Forces in eV/Ang: 0 Au 0.03924 0.03679 0.03648 1 Au -0.20707 0.09612 0.09613 2 Au 0.04992 0.09568 0.07432 3 Au 0.12791 -0.12491 -0.18534 4 Au 0.05009 0.07469 0.09597 5 Au 0.12800 -0.18482 -0.12382 6 Au 0.01843 0.03767 0.00497 7 Au 0.02256 -0.03208 -0.05492 8 Au -0.03404 0.03081 -0.01383 9 Au 0.01048 0.00513 0.12940 10 Au -0.14665 -0.18490 0.09231 11 Au -0.00507 0.07606 -0.03525 12 Au 0.00707 0.02738 -0.05111 13 Au -0.15057 0.10716 -0.03171 14 Au -0.01267 -0.00409 -0.00707 15 Au -0.05871 0.07901 0.06509 16 Au -0.05537 -0.03128 -0.05340 17 Au 0.03356 -0.09455 0.00790 18 Au 0.01818 0.00494 0.03745 19 Au -0.03408 -0.01406 0.03066 20 Au 0.02259 -0.05498 -0.03214 21 Au 0.01069 0.12964 0.00543 22 Au -0.01275 -0.00695 -0.00428 23 Au -0.05855 0.06549 0.07883 24 Au -0.05541 -0.05353 -0.03107 25 Au 0.03351 0.00775 -0.09495 26 Au -0.14699 0.09230 -0.18535 27 Au -0.00513 -0.03534 0.07594 28 Au 0.00712 -0.05109 0.02715 29 Au -0.15042 -0.03189 0.10716 30 Au -0.00175 -0.05552 -0.05520 31 Au 0.06172 -0.09883 0.02679 32 Au 0.06160 0.02667 -0.09874 33 Au -0.21892 -0.04039 -0.03976 34 Au 0.00598 -0.03433 -0.03454 35 Au 0.05280 0.15524 0.01955 36 Au 0.05259 0.01891 0.15478 37 Au 0.21720 -0.14283 -0.14282 38 C 1.46490 1.41818 1.41848 39 O -1.19857 -1.35251 -1.35249 Positions: 0 Au 11.0541 10.0274 10.0274 1 Au 7.1105 10.0243 10.0242 2 Au 8.9802 12.0250 10.0243 3 Au 9.1149 8.0240 10.0294 4 Au 8.9802 10.0243 12.0250 5 Au 9.1149 10.0294 8.0240 6 Au 8.9565 12.0429 14.0667 7 Au 9.1033 12.0556 5.9857 8 Au 9.0417 8.0165 14.0399 9 Au 9.1513 8.0002 5.9825 10 Au 13.1562 9.9880 12.0855 11 Au 13.1371 10.0243 8.0253 12 Au 5.0785 9.9844 12.0319 13 Au 5.1735 9.9830 8.0070 14 Au 11.0015 13.9877 10.0470 15 Au 11.1177 5.9993 10.0393 16 Au 6.9957 14.0992 9.9923 17 Au 7.1697 5.9568 10.0308 18 Au 8.9565 14.0667 12.0429 19 Au 9.0417 14.0399 8.0165 20 Au 9.1033 5.9858 12.0556 21 Au 9.1513 5.9825 8.0002 22 Au 11.0015 10.0470 13.9877 23 Au 11.1177 10.0393 5.9992 24 Au 6.9957 9.9923 14.0992 25 Au 7.1696 10.0308 5.9568 26 Au 13.1562 12.0856 9.9880 27 Au 13.1371 8.0253 10.0243 28 Au 5.0785 12.0319 9.9844 29 Au 5.1735 8.0071 9.9830 30 Au 11.1108 12.1799 12.1799 31 Au 11.2212 12.1481 7.9242 32 Au 11.2213 7.9243 12.1481 33 Au 11.2506 7.9128 7.9127 34 Au 6.8488 12.1884 12.1884 35 Au 6.8782 12.2308 7.7644 36 Au 6.8783 7.7645 12.2308 37 Au 6.9993 7.8333 7.8333 38 C 14.3836 11.7471 11.7470 39 O 15.0767 12.4429 12.4429 .------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | Au | | | Au Au | | | Au Au Au O | | | Au C | | | Au AuAu Au Au | | | AuAu Au Au Au | | | Au Au Au | | | Au | | | Au Au Au AuAu | | | AuAu Au Au Au | | | AuAu | | | Au Au Au | | | Au | | .--------------Au--------------------------------. | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / |/ / *------------------------------------------------* Unit Cell: Periodic Length Points Spacing ----------------------------------------- x-axis no 20.0000 112 0.1786 y-axis no 20.0000 112 0.1786 z-axis no 20.0000 112 0.1786 Using the PBE Exchange-Correlation Functional. Spin-Paired Calculation Au-setup: name : Gold id : b12133f335f6ca0d89c4b1ccaa844e9a Z : 79 valence: 11 core : 68 charge : 0.0 file : /home/camp/askhl/setups/Au.PBE.gz cutoffs: 1.32(comp), 2.33(filt), 2.81(core), lmax=2 valence states: energy radius 6s(1) -5.728 1.323 6p(0) -0.775 1.323 5d(10) -6.891 1.323 *s 21.484 1.323 *p 26.436 1.323 *d 20.321 1.323 C-setup: name : Carbon id : 4aa54d4b901d75f77cc0ea3eec22967b Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/camp/askhl/setups/C.PBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2) -13.751 0.635 2p(2) -5.284 0.635 *s 13.461 0.635 *p 21.927 0.635 *d 0.000 0.635 O-setup: name : Oxygen id : c7d727ddbf81696289a2bba6bb064aec Z : 8 valence: 6 core : 2 charge : 0.0 file : /home/camp/askhl/setups/O.PBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -23.961 0.741 2p(4) -9.029 0.741 *s 3.251 0.741 *p 18.182 0.741 *d 0.000 0.741 Total Charge: 0.000000 Fermi Temperature: 0.010000 Mode: lcao Eigen Solver: lcao (direct) Diagonalizer: Lapack Inverse Cholesky: Lapack Poisson Solver: GaussSeidel (Mehrstellen finite-difference stencil) Interpolation: 6th Order Reference Energy: -19633809.731714 Gamma Point Calculation Using Domain Decomposition: 2 x 2 x 1 1 k-point in the Irreducible Part of the Brillouin Zone (total: 1) Linear Mixing Parameter: 0.1 Pulay Mixing with 5 Old Densities Damping of Long Wave Oscillations: 100 Convergence Criteria: Total Energy Change per Atom: 0.001 eV / atom Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 250 Bands to Converge: Occupied States Only Number of Valence Electrons: 428 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 05:47:13 -79.01391 2 5 iter: 2 05:47:34 -2.9 -78.99500 3 3 iter: 3 05:47:54 -3.2 -78.99080 3 3 iter: 4 05:48:15 -3.4 -78.99040 2 3 iter: 5 05:48:34 -3.7 -78.98923 2 2 iter: 6 05:48:53 -3.9 -78.98946 2 2 iter: 7 05:49:12 -4.1 -78.98998 2 2 ------------------------------------ Converged After 7 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -19633809.73171) ------------------------- Kinetic: -483.14520 Potential: +459.74279 External: +0.00000 XC: -56.90239 Entropy (-ST): -0.00126 Local: +1.31545 ------------------------- Free Energy: -78.99061 Zero Kelvin: -78.98998 Fermi Level: -4.36075689403 Band Eigenvalues Occupancy 0 -27.55697 2.00000 1 -14.60398 2.00000 2 -12.94269 2.00000 3 -11.89358 2.00000 4 -11.75100 2.00000 5 -11.74226 2.00000 6 -11.56346 2.00000 7 -11.35173 2.00000 8 -10.99662 2.00000 9 -10.95029 2.00000 10 -10.92354 2.00000 11 -10.86596 2.00000 12 -10.81240 2.00000 13 -10.73411 2.00000 14 -10.72007 2.00000 15 -10.69071 2.00000 16 -10.65190 2.00000 17 -10.64729 2.00000 18 -10.60040 2.00000 19 -10.46606 2.00000 20 -10.44841 2.00000 21 -10.42915 2.00000 22 -10.31028 2.00000 23 -10.28716 2.00000 24 -10.26571 2.00000 25 -10.13783 2.00000 26 -10.11289 2.00000 27 -10.10099 2.00000 28 -10.05837 2.00000 29 -10.04710 2.00000 30 -10.00137 2.00000 31 -9.99616 2.00000 32 -9.95089 2.00000 33 -9.94936 2.00000 34 -9.93882 2.00000 35 -9.90904 2.00000 36 -9.89520 2.00000 37 -9.88424 2.00000 38 -9.87649 2.00000 39 -9.87460 2.00000 40 -9.87062 2.00000 41 -9.85752 2.00000 42 -9.83420 2.00000 43 -9.78432 2.00000 44 -9.75029 2.00000 45 -9.72862 2.00000 46 -9.65846 2.00000 47 -9.65673 2.00000 48 -9.51695 2.00000 49 -9.51466 2.00000 50 -9.49620 2.00000 51 -9.48746 2.00000 52 -9.48522 2.00000 53 -9.45768 2.00000 54 -9.36841 2.00000 55 -9.26064 2.00000 56 -9.25181 2.00000 57 -9.24819 2.00000 58 -9.21869 2.00000 59 -9.19471 2.00000 60 -9.19278 2.00000 61 -9.15889 2.00000 62 -9.15630 2.00000 63 -9.14883 2.00000 64 -9.14046 2.00000 65 -9.11832 2.00000 66 -9.11261 2.00000 67 -9.10960 2.00000 68 -9.08223 2.00000 69 -9.07803 2.00000 70 -9.04741 2.00000 71 -9.03749 2.00000 72 -9.01013 2.00000 73 -9.00045 2.00000 74 -8.99383 2.00000 75 -8.98776 2.00000 76 -8.94050 2.00000 77 -8.93577 2.00000 78 -8.89628 2.00000 79 -8.86426 2.00000 80 -8.84446 2.00000 81 -8.83276 2.00000 82 -8.75907 2.00000 83 -8.75836 2.00000 84 -8.73090 2.00000 85 -8.68017 2.00000 86 -8.66538 2.00000 87 -8.64811 2.00000 88 -8.64089 2.00000 89 -8.58413 2.00000 90 -8.57407 2.00000 91 -8.51602 2.00000 92 -8.50976 2.00000 93 -8.46036 2.00000 94 -8.42755 2.00000 95 -8.40490 2.00000 96 -8.40460 2.00000 97 -8.35846 2.00000 98 -8.35585 2.00000 99 -8.30354 2.00000 100 -8.29586 2.00000 101 -8.26867 2.00000 102 -8.26399 2.00000 103 -8.25281 2.00000 104 -8.24600 2.00000 105 -8.23259 2.00000 106 -8.22621 2.00000 107 -8.18032 2.00000 108 -8.17846 2.00000 109 -8.15204 2.00000 110 -8.12827 2.00000 111 -8.11224 2.00000 112 -8.08601 2.00000 113 -8.07654 2.00000 114 -8.06557 2.00000 115 -8.06186 2.00000 116 -8.04492 2.00000 117 -8.03489 2.00000 118 -8.03186 2.00000 119 -7.99451 2.00000 120 -7.94853 2.00000 121 -7.94752 2.00000 122 -7.93130 2.00000 123 -7.92170 2.00000 124 -7.90765 2.00000 125 -7.71241 2.00000 126 -7.63294 2.00000 127 -7.60091 2.00000 128 -7.59343 2.00000 129 -7.58476 2.00000 130 -7.57016 2.00000 131 -7.56337 2.00000 132 -7.54937 2.00000 133 -7.54261 2.00000 134 -7.49571 2.00000 135 -7.49277 2.00000 136 -7.47173 2.00000 137 -7.46174 2.00000 138 -7.44604 2.00000 139 -7.41078 2.00000 140 -7.38874 2.00000 141 -7.37521 2.00000 142 -7.33300 2.00000 143 -7.31469 2.00000 144 -7.29909 2.00000 145 -7.28096 2.00000 146 -7.27278 2.00000 147 -7.26384 2.00000 148 -7.25029 2.00000 149 -7.24472 2.00000 150 -7.22210 2.00000 151 -7.19213 2.00000 152 -7.17871 2.00000 153 -7.16908 2.00000 154 -7.15763 2.00000 155 -7.14047 2.00000 156 -7.11291 2.00000 157 -7.11203 2.00000 158 -7.05144 2.00000 159 -7.04998 2.00000 160 -7.03507 2.00000 161 -7.02402 2.00000 162 -7.01142 2.00000 163 -6.99889 2.00000 164 -6.99473 2.00000 165 -6.99124 2.00000 166 -6.96763 2.00000 167 -6.96596 2.00000 168 -6.94342 2.00000 169 -6.94187 2.00000 170 -6.94124 2.00000 171 -6.93816 2.00000 172 -6.93222 2.00000 173 -6.93178 2.00000 174 -6.91465 2.00000 175 -6.90762 2.00000 176 -6.90705 2.00000 177 -6.89861 2.00000 178 -6.88849 2.00000 179 -6.88463 2.00000 180 -6.88305 2.00000 181 -6.87517 2.00000 182 -6.86179 2.00000 183 -6.85855 2.00000 184 -6.85422 2.00000 185 -6.85222 2.00000 186 -6.81236 2.00000 187 -6.80898 2.00000 188 -6.77694 2.00000 189 -6.75646 2.00000 190 -6.66774 2.00000 191 -6.64046 2.00000 192 -6.62181 2.00000 193 -6.59234 2.00000 194 -6.58019 2.00000 195 -6.57327 2.00000 196 -6.57211 2.00000 197 -6.56597 2.00000 198 -6.51483 2.00000 199 -6.47237 2.00000 200 -6.45245 2.00000 201 -6.35760 2.00000 202 -6.35222 2.00000 203 -6.34491 2.00000 204 -6.32508 2.00000 205 -5.96093 2.00000 206 -5.91856 2.00000 207 -5.74331 2.00000 208 -5.72122 2.00000 209 -5.71448 2.00000 210 -5.58282 2.00000 211 -5.14936 2.00000 212 -4.52710 2.00000 213 -4.41373 1.99004 214 -4.30773 0.00991 215 -4.25510 0.00005 216 -4.12562 0.00000 217 -4.03556 0.00000 218 -3.97091 0.00000 219 -3.80162 0.00000 220 -3.67696 0.00000 221 -3.62706 0.00000 222 -3.52658 0.00000 223 -3.00421 0.00000 224 -2.87501 0.00000 225 -2.38341 0.00000 226 -2.27560 0.00000 227 -2.12629 0.00000 228 -2.11205 0.00000 229 -1.88204 0.00000 230 -1.86691 0.00000 231 -1.57980 0.00000 232 -1.34804 0.00000 233 -1.10332 0.00000 234 -1.08953 0.00000 235 -0.50249 0.00000 236 -0.48507 0.00000 237 -0.24624 0.00000 238 -0.23878 0.00000 239 0.52054 0.00000 240 0.59216 0.00000 241 0.78819 0.00000 242 0.79018 0.00000 243 1.01677 0.00000 244 1.12696 0.00000 245 1.17580 0.00000 246 1.27661 0.00000 247 1.30816 0.00000 248 1.55259 0.00000 249 1.68279 0.00000 Total Charge: 0.000000 electrons Dipole Moment: [-0.31882254 -0.09396609 -0.09405343] Forces in eV/Ang: 0 Au 0.11190 0.10507 0.10506 1 Au -0.15472 0.02712 0.02727 2 Au 0.08289 0.06543 0.04959 3 Au 0.00146 -0.05006 -0.07780 4 Au 0.08291 0.04948 0.06526 5 Au 0.00157 -0.07777 -0.04972 6 Au -0.01124 0.02063 -0.01230 7 Au 0.03510 0.11743 -0.00206 8 Au -0.03723 -0.08843 -0.08223 9 Au -0.01758 -0.06531 0.04234 10 Au -0.04112 0.07556 0.04430 11 Au -0.01833 0.03319 -0.06838 12 Au 0.04955 0.01264 0.00172 13 Au -0.01014 0.08908 -0.06880 14 Au 0.04262 -0.05564 0.03887 15 Au 0.03375 0.02225 0.02175 16 Au -0.08489 -0.05334 -0.01279 17 Au -0.06491 -0.01239 -0.01775 18 Au -0.01131 -0.01243 0.02050 19 Au -0.03732 -0.08234 -0.08852 20 Au 0.03515 -0.00206 0.11747 21 Au -0.01759 0.04239 -0.06511 22 Au 0.04251 0.03873 -0.05555 23 Au 0.03395 0.02198 0.02229 24 Au -0.08498 -0.01284 -0.05317 25 Au -0.06477 -0.01764 -0.01259 26 Au -0.04145 0.04435 0.07531 27 Au -0.01835 -0.06831 0.03317 28 Au 0.04957 0.00161 0.01257 29 Au -0.01006 -0.06909 0.08907 30 Au -0.00253 -0.09578 -0.09588 31 Au -0.01809 -0.04573 0.03847 32 Au -0.01833 0.03845 -0.04563 33 Au -0.05574 -0.02010 -0.01993 34 Au 0.01162 -0.04243 -0.04254 35 Au -0.01677 0.03930 0.05112 36 Au -0.01690 0.05081 0.03905 37 Au 0.08958 -0.04061 -0.04036 38 C 0.92286 0.80240 0.80251 39 O -0.69989 -0.81526 -0.81534 Forces in eV/Ang: 0 Au 0.11190 0.10507 0.10506 1 Au -0.15472 0.02712 0.02727 2 Au 0.08289 0.06543 0.04959 3 Au 0.00146 -0.05006 -0.07780 4 Au 0.08291 0.04948 0.06526 5 Au 0.00157 -0.07777 -0.04972 6 Au -0.01124 0.02063 -0.01230 7 Au 0.03510 0.11743 -0.00206 8 Au -0.03723 -0.08843 -0.08223 9 Au -0.01758 -0.06531 0.04234 10 Au -0.04112 0.07556 0.04430 11 Au -0.01833 0.03319 -0.06838 12 Au 0.04955 0.01264 0.00172 13 Au -0.01014 0.08908 -0.06880 14 Au 0.04262 -0.05564 0.03887 15 Au 0.03375 0.02225 0.02175 16 Au -0.08489 -0.05334 -0.01279 17 Au -0.06491 -0.01239 -0.01775 18 Au -0.01131 -0.01243 0.02050 19 Au -0.03732 -0.08234 -0.08852 20 Au 0.03515 -0.00206 0.11747 21 Au -0.01759 0.04239 -0.06511 22 Au 0.04251 0.03873 -0.05555 23 Au 0.03395 0.02198 0.02229 24 Au -0.08498 -0.01284 -0.05317 25 Au -0.06477 -0.01764 -0.01259 26 Au -0.04145 0.04435 0.07531 27 Au -0.01835 -0.06831 0.03317 28 Au 0.04957 0.00161 0.01257 29 Au -0.01006 -0.06909 0.08907 30 Au -0.00253 -0.09578 -0.09588 31 Au -0.01809 -0.04573 0.03847 32 Au -0.01833 0.03845 -0.04563 33 Au -0.05574 -0.02010 -0.01993 34 Au 0.01162 -0.04243 -0.04254 35 Au -0.01677 0.03930 0.05112 36 Au -0.01690 0.05081 0.03905 37 Au 0.08958 -0.04061 -0.04036 38 C 0.92286 0.80240 0.80251 39 O -0.69989 -0.81526 -0.81534 Positions: 0 Au 11.0636 10.0440 10.0440 1 Au 7.0967 10.0425 10.0426 2 Au 8.9861 12.0362 10.0407 3 Au 9.1308 8.0159 10.0050 4 Au 8.9861 10.0407 12.0362 5 Au 9.1308 10.0051 8.0160 6 Au 8.9650 12.0694 14.0624 7 Au 9.1277 12.0432 5.9815 8 Au 9.0432 8.0472 14.0644 9 Au 9.1456 7.9881 5.9803 10 Au 13.1301 9.9592 12.0816 11 Au 13.1320 10.0190 8.0078 12 Au 5.0824 9.9970 12.0443 13 Au 5.1734 10.0138 8.0074 14 Au 11.0058 13.9791 10.0540 15 Au 11.1228 6.0047 10.0224 16 Au 7.0042 14.0931 9.9783 17 Au 7.1966 5.9385 10.0510 18 Au 8.9650 14.0624 12.0694 19 Au 9.0432 14.0644 8.0471 20 Au 9.1277 5.9816 12.0432 21 Au 9.1455 5.9803 7.9881 22 Au 11.0058 10.0540 13.9791 23 Au 11.1228 10.0226 6.0047 24 Au 7.0041 9.9783 14.0932 25 Au 7.1966 10.0511 5.9383 26 Au 13.1300 12.0816 9.9591 27 Au 13.1320 8.0078 10.0189 28 Au 5.0824 12.0443 9.9971 29 Au 5.1734 8.0074 10.0139 30 Au 11.1032 12.1645 12.1645 31 Au 11.2320 12.1307 7.9252 32 Au 11.2320 7.9252 12.1306 33 Au 11.2248 7.9114 7.9114 34 Au 6.8187 12.2071 12.2070 35 Au 6.8925 12.2664 7.7531 36 Au 6.8925 7.7530 12.2664 37 Au 7.0265 7.8126 7.8125 38 C 14.3999 11.7212 11.7212 39 O 15.1049 12.4228 12.4228 .------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | Au | | | Au Au Au | | | Au Au O | | | Au C | | | Au AuAu Au Au | | | AuAu Au Au Au | | | Au Au Au | | | Au | | | Au Au Au AuAu | | | AuAu Au Au Au | | | AuAu | | | Au Au Au | | | Au | | .--------------Au--------------------------------. | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / |/ / *------------------------------------------------* Unit Cell: Periodic Length Points Spacing ----------------------------------------- x-axis no 20.0000 112 0.1786 y-axis no 20.0000 112 0.1786 z-axis no 20.0000 112 0.1786 Using the PBE Exchange-Correlation Functional. Spin-Paired Calculation Au-setup: name : Gold id : b12133f335f6ca0d89c4b1ccaa844e9a Z : 79 valence: 11 core : 68 charge : 0.0 file : /home/camp/askhl/setups/Au.PBE.gz cutoffs: 1.32(comp), 2.33(filt), 2.81(core), lmax=2 valence states: energy radius 6s(1) -5.728 1.323 6p(0) -0.775 1.323 5d(10) -6.891 1.323 *s 21.484 1.323 *p 26.436 1.323 *d 20.321 1.323 C-setup: name : Carbon id : 4aa54d4b901d75f77cc0ea3eec22967b Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/camp/askhl/setups/C.PBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2) -13.751 0.635 2p(2) -5.284 0.635 *s 13.461 0.635 *p 21.927 0.635 *d 0.000 0.635 O-setup: name : Oxygen id : c7d727ddbf81696289a2bba6bb064aec Z : 8 valence: 6 core : 2 charge : 0.0 file : /home/camp/askhl/setups/O.PBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -23.961 0.741 2p(4) -9.029 0.741 *s 3.251 0.741 *p 18.182 0.741 *d 0.000 0.741 Total Charge: 0.000000 Fermi Temperature: 0.010000 Mode: lcao Eigen Solver: lcao (direct) Diagonalizer: Lapack Inverse Cholesky: Lapack Poisson Solver: GaussSeidel (Mehrstellen finite-difference stencil) Interpolation: 6th Order Reference Energy: -19633809.731714 Gamma Point Calculation Using Domain Decomposition: 2 x 2 x 1 1 k-point in the Irreducible Part of the Brillouin Zone (total: 1) Linear Mixing Parameter: 0.1 Pulay Mixing with 5 Old Densities Damping of Long Wave Oscillations: 100 Convergence Criteria: Total Energy Change per Atom: 0.001 eV / atom Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 250 Bands to Converge: Occupied States Only Number of Valence Electrons: 428 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 05:50:08 -78.91632 4 5 iter: 2 05:50:30 -2.8 -78.89395 4 4 iter: 3 05:50:50 -3.0 -78.88733 3 3 iter: 4 05:51:11 -3.1 -78.88361 2 3 iter: 5 05:51:32 -3.3 -78.88207 2 3 iter: 6 05:51:53 -3.6 -78.88282 2 3 iter: 7 05:52:12 -3.9 -78.88250 2 2 iter: 8 05:52:32 -4.1 -78.88227 1 2 ------------------------------------ Converged After 8 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -19633809.73171) ------------------------- Kinetic: -482.54920 Potential: +459.09774 External: +0.00000 XC: -56.69754 Entropy (-ST): -0.00021 Local: +1.26684 ------------------------- Free Energy: -78.88238 Zero Kelvin: -78.88227 Fermi Level: -4.36285528789 Band Eigenvalues Occupancy 0 -27.29272 2.00000 1 -14.46315 2.00000 2 -12.91463 2.00000 3 -11.81990 2.00000 4 -11.79164 2.00000 5 -11.71468 2.00000 6 -11.47266 2.00000 7 -11.21489 2.00000 8 -10.96218 2.00000 9 -10.95443 2.00000 10 -10.89673 2.00000 11 -10.81905 2.00000 12 -10.75957 2.00000 13 -10.70796 2.00000 14 -10.68426 2.00000 15 -10.67371 2.00000 16 -10.65607 2.00000 17 -10.61904 2.00000 18 -10.56899 2.00000 19 -10.46786 2.00000 20 -10.44096 2.00000 21 -10.42627 2.00000 22 -10.34669 2.00000 23 -10.28745 2.00000 24 -10.24181 2.00000 25 -10.12874 2.00000 26 -10.11894 2.00000 27 -10.10668 2.00000 28 -10.08436 2.00000 29 -10.02958 2.00000 30 -10.01563 2.00000 31 -9.99967 2.00000 32 -9.95797 2.00000 33 -9.95464 2.00000 34 -9.93239 2.00000 35 -9.92912 2.00000 36 -9.90739 2.00000 37 -9.90472 2.00000 38 -9.88173 2.00000 39 -9.87727 2.00000 40 -9.86750 2.00000 41 -9.85673 2.00000 42 -9.82630 2.00000 43 -9.76313 2.00000 44 -9.75061 2.00000 45 -9.72437 2.00000 46 -9.68042 2.00000 47 -9.65997 2.00000 48 -9.52409 2.00000 49 -9.51961 2.00000 50 -9.50199 2.00000 51 -9.49818 2.00000 52 -9.46697 2.00000 53 -9.45451 2.00000 54 -9.39391 2.00000 55 -9.27629 2.00000 56 -9.25790 2.00000 57 -9.25764 2.00000 58 -9.23043 2.00000 59 -9.21415 2.00000 60 -9.20961 2.00000 61 -9.16775 2.00000 62 -9.15630 2.00000 63 -9.14504 2.00000 64 -9.13803 2.00000 65 -9.12967 2.00000 66 -9.10102 2.00000 67 -9.09335 2.00000 68 -9.07706 2.00000 69 -9.05904 2.00000 70 -9.04588 2.00000 71 -9.03676 2.00000 72 -9.01674 2.00000 73 -9.00139 2.00000 74 -9.00132 2.00000 75 -8.97366 2.00000 76 -8.94829 2.00000 77 -8.93162 2.00000 78 -8.90170 2.00000 79 -8.87696 2.00000 80 -8.85177 2.00000 81 -8.82657 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2.00000 178 -6.89439 2.00000 179 -6.88544 2.00000 180 -6.87995 2.00000 181 -6.87709 2.00000 182 -6.87041 2.00000 183 -6.85794 2.00000 184 -6.85630 2.00000 185 -6.85605 2.00000 186 -6.81663 2.00000 187 -6.81577 2.00000 188 -6.78390 2.00000 189 -6.77219 2.00000 190 -6.65892 2.00000 191 -6.65026 2.00000 192 -6.62379 2.00000 193 -6.60083 2.00000 194 -6.58626 2.00000 195 -6.57731 2.00000 196 -6.57572 2.00000 197 -6.55891 2.00000 198 -6.51348 2.00000 199 -6.47541 2.00000 200 -6.45625 2.00000 201 -6.36899 2.00000 202 -6.35018 2.00000 203 -6.34400 2.00000 204 -6.31323 2.00000 205 -5.96381 2.00000 206 -5.94472 2.00000 207 -5.75835 2.00000 208 -5.72410 2.00000 209 -5.70098 2.00000 210 -5.59714 2.00000 211 -5.15708 2.00000 212 -4.51489 2.00000 213 -4.43641 1.99872 214 -4.28920 0.00126 215 -4.24338 0.00001 216 -4.14780 0.00000 217 -4.03546 0.00000 218 -3.96516 0.00000 219 -3.83008 0.00000 220 -3.68913 0.00000 221 -3.63189 0.00000 222 -3.52013 0.00000 223 -3.01885 0.00000 224 -2.88763 0.00000 225 -2.39919 0.00000 226 -2.28374 0.00000 227 -2.14008 0.00000 228 -2.11821 0.00000 229 -1.91993 0.00000 230 -1.88058 0.00000 231 -1.58757 0.00000 232 -1.35795 0.00000 233 -1.09291 0.00000 234 -1.08743 0.00000 235 -0.49622 0.00000 236 -0.49334 0.00000 237 -0.24211 0.00000 238 -0.21628 0.00000 239 0.50741 0.00000 240 0.60950 0.00000 241 0.77189 0.00000 242 0.79984 0.00000 243 0.99347 0.00000 244 1.12383 0.00000 245 1.18365 0.00000 246 1.24997 0.00000 247 1.31389 0.00000 248 1.58132 0.00000 249 1.68648 0.00000 Total Charge: -0.000000 electrons Dipole Moment: [-0.36186044 -0.10535379 -0.10534773] Forces in eV/Ang: 0 Au -0.06729 -0.04250 -0.04214 1 Au 0.14177 -0.13270 -0.13272 2 Au -0.02690 -0.15357 -0.11008 3 Au -0.20506 0.22301 0.17347 4 Au -0.02708 -0.11027 -0.15400 5 Au -0.20533 0.17306 0.22173 6 Au -0.10872 -0.10554 0.08152 7 Au 0.02699 0.27548 0.14053 8 Au 0.10720 -0.28011 -0.19994 9 Au 0.02950 -0.04522 -0.17539 10 Au 0.31226 0.34941 0.04498 11 Au 0.03664 -0.07959 0.01545 12 Au -0.00569 -0.07984 0.00111 13 Au 0.25894 -0.10141 -0.01011 14 Au 0.03441 0.07672 0.01302 15 Au 0.06223 -0.13778 0.02239 16 Au -0.10628 0.02358 0.16279 17 Au -0.20169 0.12459 -0.07787 18 Au -0.10845 0.08159 -0.10546 19 Au 0.10725 -0.19992 -0.27992 20 Au 0.02725 0.14038 0.27514 21 Au 0.02905 -0.17564 -0.04598 22 Au 0.03472 0.01273 0.07671 23 Au 0.06207 0.02091 -0.13749 24 Au -0.10633 0.16296 0.02329 25 Au -0.20138 -0.07787 0.12542 26 Au 0.31345 0.04499 0.35070 27 Au 0.03676 0.01564 -0.07926 28 Au -0.00584 0.00105 -0.07990 29 Au 0.25867 -0.00996 -0.10163 30 Au 0.12540 -0.02264 -0.02309 31 Au -0.25972 0.12432 -0.07050 32 Au -0.25918 -0.07010 0.12395 33 Au 0.17746 0.01190 0.01067 34 Au 0.16347 0.01353 0.01403 35 Au -0.03945 -0.17453 0.02863 36 Au -0.03930 0.02908 -0.17397 37 Au -0.31691 0.25040 0.25061 38 C 1.29575 1.33221 1.33172 39 O -1.35891 -1.47441 -1.47455 Forces in eV/Ang: 0 Au -0.06729 -0.04250 -0.04214 1 Au 0.14177 -0.13270 -0.13272 2 Au -0.02690 -0.15357 -0.11008 3 Au -0.20506 0.22301 0.17347 4 Au -0.02708 -0.11027 -0.15400 5 Au -0.20533 0.17306 0.22173 6 Au -0.10872 -0.10554 0.08152 7 Au 0.02699 0.27548 0.14053 8 Au 0.10720 -0.28011 -0.19994 9 Au 0.02950 -0.04522 -0.17539 10 Au 0.31226 0.34941 0.04498 11 Au 0.03664 -0.07959 0.01545 12 Au -0.00569 -0.07984 0.00111 13 Au 0.25894 -0.10141 -0.01011 14 Au 0.03441 0.07672 0.01302 15 Au 0.06223 -0.13778 0.02239 16 Au -0.10628 0.02358 0.16279 17 Au -0.20169 0.12459 -0.07787 18 Au -0.10845 0.08159 -0.10546 19 Au 0.10725 -0.19992 -0.27992 20 Au 0.02725 0.14038 0.27514 21 Au 0.02905 -0.17564 -0.04598 22 Au 0.03472 0.01273 0.07671 23 Au 0.06207 0.02091 -0.13749 24 Au -0.10633 0.16296 0.02329 25 Au -0.20138 -0.07787 0.12542 26 Au 0.31345 0.04499 0.35070 27 Au 0.03676 0.01564 -0.07926 28 Au -0.00584 0.00105 -0.07990 29 Au 0.25867 -0.00996 -0.10163 30 Au 0.12540 -0.02264 -0.02309 31 Au -0.25972 0.12432 -0.07050 32 Au -0.25918 -0.07010 0.12395 33 Au 0.17746 0.01190 0.01067 34 Au 0.16347 0.01353 0.01403 35 Au -0.03945 -0.17453 0.02863 36 Au -0.03930 0.02908 -0.17397 37 Au -0.31691 0.25040 0.25061 38 C 1.29575 1.33221 1.33172 39 O -1.35891 -1.47441 -1.47455 Positions: 0 Au 11.0546 10.0276 10.0276 1 Au 7.1109 10.0240 10.0240 2 Au 8.9804 12.0249 10.0242 3 Au 9.1147 8.0241 10.0298 4 Au 8.9804 10.0242 12.0249 5 Au 9.1147 10.0298 8.0240 6 Au 8.9565 12.0426 14.0667 7 Au 9.1029 12.0556 5.9858 8 Au 9.0419 8.0159 14.0394 9 Au 9.1508 7.9998 5.9823 10 Au 13.1571 9.9885 12.0855 11 Au 13.1372 10.0244 8.0254 12 Au 5.0786 9.9845 12.0321 13 Au 5.1733 9.9829 8.0071 14 Au 11.0019 13.9873 10.0470 15 Au 11.1177 5.9991 10.0386 16 Au 6.9960 14.0991 9.9923 17 Au 7.1690 5.9575 10.0302 18 Au 8.9565 14.0668 12.0426 19 Au 9.0419 14.0394 8.0159 20 Au 9.1029 5.9858 12.0556 21 Au 9.1508 5.9824 7.9998 22 Au 11.0019 10.0470 13.9873 23 Au 11.1177 10.0386 5.9990 24 Au 6.9960 9.9923 14.0991 25 Au 7.1689 10.0302 5.9575 26 Au 13.1570 12.0855 9.9883 27 Au 13.1372 8.0254 10.0244 28 Au 5.0786 12.0321 9.9845 29 Au 5.1734 8.0072 9.9829 30 Au 11.1109 12.1799 12.1799 31 Au 11.2213 12.1482 7.9244 32 Au 11.2213 7.9244 12.1482 33 Au 11.2512 7.9128 7.9128 34 Au 6.8488 12.1884 12.1884 35 Au 6.8785 12.2314 7.7642 36 Au 6.8785 7.7643 12.2314 37 Au 6.9994 7.8334 7.8333 38 C 14.4162 11.6954 11.6954 39 O 15.1332 12.4028 12.4028 .------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | Au | | | Au Au | | | Au Au Au O | | | Au C | | | Au AuAu Au Au | | | AuAu Au Au Au | | | Au Au Au | | | Au | | | Au Au Au AuAu | | | AuAu Au Au Au | | | AuAu | | | Au Au Au | | | Au | | .--------------Au--------------------------------. | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / |/ / *------------------------------------------------* Unit Cell: Periodic Length Points Spacing ----------------------------------------- x-axis no 20.0000 112 0.1786 y-axis no 20.0000 112 0.1786 z-axis no 20.0000 112 0.1786 Using the PBE Exchange-Correlation Functional. Spin-Paired Calculation Au-setup: name : Gold id : b12133f335f6ca0d89c4b1ccaa844e9a Z : 79 valence: 11 core : 68 charge : 0.0 file : /home/camp/askhl/setups/Au.PBE.gz cutoffs: 1.32(comp), 2.33(filt), 2.81(core), lmax=2 valence states: energy radius 6s(1) -5.728 1.323 6p(0) -0.775 1.323 5d(10) -6.891 1.323 *s 21.484 1.323 *p 26.436 1.323 *d 20.321 1.323 C-setup: name : Carbon id : 4aa54d4b901d75f77cc0ea3eec22967b Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/camp/askhl/setups/C.PBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2) -13.751 0.635 2p(2) -5.284 0.635 *s 13.461 0.635 *p 21.927 0.635 *d 0.000 0.635 O-setup: name : Oxygen id : c7d727ddbf81696289a2bba6bb064aec Z : 8 valence: 6 core : 2 charge : 0.0 file : /home/camp/askhl/setups/O.PBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -23.961 0.741 2p(4) -9.029 0.741 *s 3.251 0.741 *p 18.182 0.741 *d 0.000 0.741 Total Charge: 0.000000 Fermi Temperature: 0.010000 Mode: lcao Eigen Solver: lcao (direct) Diagonalizer: Lapack Inverse Cholesky: Lapack Poisson Solver: GaussSeidel (Mehrstellen finite-difference stencil) Interpolation: 6th Order Reference Energy: -19633809.731714 Gamma Point Calculation Using Domain Decomposition: 2 x 2 x 1 1 k-point in the Irreducible Part of the Brillouin Zone (total: 1) Linear Mixing Parameter: 0.1 Pulay Mixing with 5 Old Densities Damping of Long Wave Oscillations: 100 Convergence Criteria: Total Energy Change per Atom: 0.001 eV / atom Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 250 Bands to Converge: Occupied States Only Number of Valence Electrons: 428 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 05:53:27 -78.97825 2 5 iter: 2 05:53:51 -2.8 -78.94450 3 4 iter: 3 05:54:13 -3.0 -78.93786 2 3 iter: 4 05:54:35 -3.1 -78.93476 2 3 iter: 5 05:54:57 -3.3 -78.93418 2 3 iter: 6 05:55:17 -3.6 -78.93355 2 2 iter: 7 05:55:37 -3.8 -78.93326 2 2 iter: 8 05:55:57 -4.0 -78.93275 1 2 iter: 9 05:56:18 -4.3 -78.93297 2 2 ------------------------------------ Converged After 9 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -19633809.73171) ------------------------- Kinetic: -486.49052 Potential: +462.65993 External: +0.00000 XC: -56.39230 Entropy (-ST): -0.00126 Local: +1.29055 ------------------------- Free Energy: -78.93360 Zero Kelvin: -78.93297 Fermi Level: -4.37123363033 Band Eigenvalues Occupancy 0 -27.01694 2.00000 1 -14.62979 2.00000 2 -12.95477 2.00000 3 -11.81192 2.00000 4 -11.75686 2.00000 5 -11.75206 2.00000 6 -11.50633 2.00000 7 -11.21824 2.00000 8 -11.01065 2.00000 9 -10.96030 2.00000 10 -10.91492 2.00000 11 -10.83930 2.00000 12 -10.76471 2.00000 13 -10.73074 2.00000 14 -10.72882 2.00000 15 -10.67295 2.00000 16 -10.65839 2.00000 17 -10.59895 2.00000 18 -10.57135 2.00000 19 -10.47607 2.00000 20 -10.45809 2.00000 21 -10.43971 2.00000 22 -10.31300 2.00000 23 -10.29814 2.00000 24 -10.27079 2.00000 25 -10.15278 2.00000 26 -10.11707 2.00000 27 -10.10507 2.00000 28 -10.06740 2.00000 29 -10.05802 2.00000 30 -10.00822 2.00000 31 -9.99714 2.00000 32 -9.96256 2.00000 33 -9.96213 2.00000 34 -9.94737 2.00000 35 -9.92013 2.00000 36 -9.90372 2.00000 37 -9.89520 2.00000 38 -9.88569 2.00000 39 -9.88361 2.00000 40 -9.88192 2.00000 41 -9.86894 2.00000 42 -9.84210 2.00000 43 -9.79522 2.00000 44 -9.75858 2.00000 45 -9.73702 2.00000 46 -9.66942 2.00000 47 -9.65665 2.00000 48 -9.53056 2.00000 49 -9.52546 2.00000 50 -9.50882 2.00000 51 -9.50033 2.00000 52 -9.48897 2.00000 53 -9.46762 2.00000 54 -9.37953 2.00000 55 -9.26980 2.00000 56 -9.26125 2.00000 57 -9.25838 2.00000 58 -9.23209 2.00000 59 -9.20553 2.00000 60 -9.20522 2.00000 61 -9.16900 2.00000 62 -9.16769 2.00000 63 -9.15686 2.00000 64 -9.14887 2.00000 65 -9.12944 2.00000 66 -9.12423 2.00000 67 -9.11391 2.00000 68 -9.09450 2.00000 69 -9.08802 2.00000 70 -9.05909 2.00000 71 -9.04943 2.00000 72 -9.02029 2.00000 73 -9.01273 2.00000 74 -9.00536 2.00000 75 -8.99814 2.00000 76 -8.94902 2.00000 77 -8.94491 2.00000 78 -8.90616 2.00000 79 -8.87577 2.00000 80 -8.85646 2.00000 81 -8.84315 2.00000 82 -8.76849 2.00000 83 -8.76552 2.00000 84 -8.74053 2.00000 85 -8.69212 2.00000 86 -8.67791 2.00000 87 -8.66164 2.00000 88 -8.64516 2.00000 89 -8.59523 2.00000 90 -8.58572 2.00000 91 -8.52941 2.00000 92 -8.51916 2.00000 93 -8.46494 2.00000 94 -8.44033 2.00000 95 -8.41663 2.00000 96 -8.41306 2.00000 97 -8.37129 2.00000 98 -8.36771 2.00000 99 -8.31422 2.00000 100 -8.30539 2.00000 101 -8.27563 2.00000 102 -8.27509 2.00000 103 -8.26214 2.00000 104 -8.25756 2.00000 105 -8.24523 2.00000 106 -8.23742 2.00000 107 -8.19218 2.00000 108 -8.19117 2.00000 109 -8.16249 2.00000 110 -8.14033 2.00000 111 -8.12380 2.00000 112 -8.09890 2.00000 113 -8.08817 2.00000 114 -8.07714 2.00000 115 -8.07456 2.00000 116 -8.05697 2.00000 117 -8.04706 2.00000 118 -8.04490 2.00000 119 -8.00371 2.00000 120 -7.96309 2.00000 121 -7.96060 2.00000 122 -7.94167 2.00000 123 -7.93444 2.00000 124 -7.92070 2.00000 125 -7.72219 2.00000 126 -7.64604 2.00000 127 -7.61347 2.00000 128 -7.60375 2.00000 129 -7.59725 2.00000 130 -7.57948 2.00000 131 -7.57609 2.00000 132 -7.56063 2.00000 133 -7.55237 2.00000 134 -7.51095 2.00000 135 -7.50362 2.00000 136 -7.48306 2.00000 137 -7.47485 2.00000 138 -7.45776 2.00000 139 -7.42331 2.00000 140 -7.40573 2.00000 141 -7.38921 2.00000 142 -7.34510 2.00000 143 -7.32273 2.00000 144 -7.31071 2.00000 145 -7.29374 2.00000 146 -7.28510 2.00000 147 -7.27517 2.00000 148 -7.26073 2.00000 149 -7.25895 2.00000 150 -7.23510 2.00000 151 -7.20446 2.00000 152 -7.19160 2.00000 153 -7.18025 2.00000 154 -7.16795 2.00000 155 -7.15204 2.00000 156 -7.12514 2.00000 157 -7.12318 2.00000 158 -7.06207 2.00000 159 -7.05804 2.00000 160 -7.04820 2.00000 161 -7.03602 2.00000 162 -7.02377 2.00000 163 -7.00911 2.00000 164 -7.00527 2.00000 165 -7.00163 2.00000 166 -6.97836 2.00000 167 -6.97796 2.00000 168 -6.95596 2.00000 169 -6.95457 2.00000 170 -6.95337 2.00000 171 -6.95025 2.00000 172 -6.94417 2.00000 173 -6.94415 2.00000 174 -6.92520 2.00000 175 -6.92088 2.00000 176 -6.91898 2.00000 177 -6.91094 2.00000 178 -6.90092 2.00000 179 -6.89732 2.00000 180 -6.89527 2.00000 181 -6.88679 2.00000 182 -6.87379 2.00000 183 -6.87101 2.00000 184 -6.86515 2.00000 185 -6.86347 2.00000 186 -6.82256 2.00000 187 -6.82126 2.00000 188 -6.78814 2.00000 189 -6.76840 2.00000 190 -6.67982 2.00000 191 -6.65262 2.00000 192 -6.63456 2.00000 193 -6.60542 2.00000 194 -6.59176 2.00000 195 -6.58509 2.00000 196 -6.58462 2.00000 197 -6.57332 2.00000 198 -6.52763 2.00000 199 -6.48439 2.00000 200 -6.46478 2.00000 201 -6.37071 2.00000 202 -6.36469 2.00000 203 -6.35803 2.00000 204 -6.33580 2.00000 205 -5.97102 2.00000 206 -5.92930 2.00000 207 -5.75001 2.00000 208 -5.72965 2.00000 209 -5.72718 2.00000 210 -5.58923 2.00000 211 -5.15714 2.00000 212 -4.54549 2.00000 213 -4.42418 1.99001 214 -4.31819 0.00989 215 -4.27199 0.00010 216 -4.13639 0.00000 217 -4.03933 0.00000 218 -3.98473 0.00000 219 -3.80477 0.00000 220 -3.69199 0.00000 221 -3.63683 0.00000 222 -3.54494 0.00000 223 -3.02253 0.00000 224 -2.90893 0.00000 225 -2.39518 0.00000 226 -2.28550 0.00000 227 -2.16691 0.00000 228 -2.13527 0.00000 229 -1.89893 0.00000 230 -1.86542 0.00000 231 -1.59130 0.00000 232 -1.34911 0.00000 233 -1.11783 0.00000 234 -1.10140 0.00000 235 -0.51367 0.00000 236 -0.49820 0.00000 237 -0.25176 0.00000 238 -0.25105 0.00000 239 0.51117 0.00000 240 0.57721 0.00000 241 0.77788 0.00000 242 0.78034 0.00000 243 1.00141 0.00000 244 1.11132 0.00000 245 1.16334 0.00000 246 1.26600 0.00000 247 1.29696 0.00000 248 1.54428 0.00000 249 1.67980 0.00000 Total Charge: -0.000000 electrons Dipole Moment: [-0.40592254 -0.12359409 -0.12361255] Forces in eV/Ang: 0 Au 0.09699 0.10035 0.10059 1 Au -0.16722 0.03449 0.03459 2 Au 0.07527 0.06790 0.06244 3 Au 0.01185 -0.05614 -0.10023 4 Au 0.07538 0.06239 0.06774 5 Au 0.01192 -0.10012 -0.05573 6 Au -0.01199 0.02907 -0.00956 7 Au 0.03336 0.10246 -0.00945 8 Au -0.04027 -0.07285 -0.07268 9 Au -0.01289 -0.05949 0.05183 10 Au -0.05294 0.00925 0.08038 11 Au -0.02125 0.03327 -0.07421 12 Au 0.05616 0.01390 -0.01205 13 Au -0.01894 0.09576 -0.06137 14 Au 0.03372 -0.05621 0.02934 15 Au 0.02318 0.03055 0.02489 16 Au -0.07763 -0.05492 -0.01437 17 Au -0.06244 -0.02212 -0.01468 18 Au -0.01210 -0.00967 0.02889 19 Au -0.04044 -0.07278 -0.07292 20 Au 0.03344 -0.00944 0.10248 21 Au -0.01285 0.05193 -0.05926 22 Au 0.03390 0.02919 -0.05644 23 Au 0.02336 0.02517 0.03058 24 Au -0.07768 -0.01440 -0.05479 25 Au -0.06236 -0.01460 -0.02242 26 Au -0.05185 0.08040 0.01065 27 Au -0.02135 -0.07389 0.03357 28 Au 0.05610 -0.01208 0.01381 29 Au -0.01880 -0.06163 0.09578 30 Au 0.00925 -0.09417 -0.09422 31 Au -0.01188 -0.04943 0.03617 32 Au -0.01159 0.03676 -0.04938 33 Au -0.07397 -0.02202 -0.02180 34 Au 0.01468 -0.04566 -0.04582 35 Au -0.01453 0.04077 0.04963 36 Au -0.01479 0.04934 0.04033 37 Au 0.10081 -0.05112 -0.05092 38 C 1.91983 1.97713 1.97655 39 O -1.77052 -1.91700 -1.91718 Forces in eV/Ang: 0 Au 0.09699 0.10035 0.10059 1 Au -0.16722 0.03449 0.03459 2 Au 0.07527 0.06790 0.06244 3 Au 0.01185 -0.05614 -0.10023 4 Au 0.07538 0.06239 0.06774 5 Au 0.01192 -0.10012 -0.05573 6 Au -0.01199 0.02907 -0.00956 7 Au 0.03336 0.10246 -0.00945 8 Au -0.04027 -0.07285 -0.07268 9 Au -0.01289 -0.05949 0.05183 10 Au -0.05294 0.00925 0.08038 11 Au -0.02125 0.03327 -0.07421 12 Au 0.05616 0.01390 -0.01205 13 Au -0.01894 0.09576 -0.06137 14 Au 0.03372 -0.05621 0.02934 15 Au 0.02318 0.03055 0.02489 16 Au -0.07763 -0.05492 -0.01437 17 Au -0.06244 -0.02212 -0.01468 18 Au -0.01210 -0.00967 0.02889 19 Au -0.04044 -0.07278 -0.07292 20 Au 0.03344 -0.00944 0.10248 21 Au -0.01285 0.05193 -0.05926 22 Au 0.03390 0.02919 -0.05644 23 Au 0.02336 0.02517 0.03058 24 Au -0.07768 -0.01440 -0.05479 25 Au -0.06236 -0.01460 -0.02242 26 Au -0.05185 0.08040 0.01065 27 Au -0.02135 -0.07389 0.03357 28 Au 0.05610 -0.01208 0.01381 29 Au -0.01880 -0.06163 0.09578 30 Au 0.00925 -0.09417 -0.09422 31 Au -0.01188 -0.04943 0.03617 32 Au -0.01159 0.03676 -0.04938 33 Au -0.07397 -0.02202 -0.02180 34 Au 0.01468 -0.04566 -0.04582 35 Au -0.01453 0.04077 0.04963 36 Au -0.01479 0.04934 0.04033 37 Au 0.10081 -0.05112 -0.05092 38 C 1.91983 1.97713 1.97655 39 O -1.77052 -1.91700 -1.91718 Positions: 0 Au 11.0646 10.0374 10.0374 1 Au 7.1096 10.0269 10.0268 2 Au 8.9885 12.0264 10.0288 3 Au 9.1179 8.0223 10.0249 4 Au 8.9885 10.0288 12.0264 5 Au 9.1179 10.0248 8.0223 6 Au 8.9620 12.0491 14.0641 7 Au 9.1084 12.0519 5.9847 8 Au 9.0442 8.0132 14.0365 9 Au 9.1381 7.9859 5.9784 10 Au 13.1640 9.9911 12.0847 11 Au 13.1328 10.0226 8.0187 12 Au 5.0833 9.9920 12.0396 13 Au 5.1709 9.9926 8.0092 14 Au 11.0114 13.9777 10.0503 15 Au 11.1188 5.9972 10.0188 16 Au 7.0054 14.0918 9.9860 17 Au 7.1669 5.9602 10.0274 18 Au 8.9621 14.0640 12.0491 19 Au 9.0442 14.0365 8.0132 20 Au 9.1084 5.9847 12.0519 21 Au 9.1381 5.9784 7.9859 22 Au 11.0114 10.0503 13.9777 23 Au 11.1188 10.0188 5.9972 24 Au 7.0054 9.9860 14.0918 25 Au 7.1669 10.0274 5.9601 26 Au 13.1639 12.0847 9.9910 27 Au 13.1328 8.0187 10.0225 28 Au 5.0833 12.0396 9.9920 29 Au 5.1709 8.0093 9.9927 30 Au 11.1101 12.1738 12.1738 31 Au 11.2250 12.1404 7.9249 32 Au 11.2250 7.9249 12.1404 33 Au 11.2474 7.9112 7.9111 34 Au 6.8575 12.1838 12.1838 35 Au 6.8794 12.2321 7.7642 36 Au 6.8795 7.7643 12.2321 37 Au 6.9969 7.8363 7.8363 38 C 14.3999 11.7212 11.7212 39 O 15.1075 12.4245 12.4245 .------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | Au | | | Au Au | | | Au Au Au O | | | Au C | | | Au AuAu Au Au | | | AuAu Au Au Au | | | Au Au Au | | | Au | | | Au Au Au AuAu | | | AuAu Au Au Au | | | AuAu | | | Au Au Au | | | Au | | .--------------Au--------------------------------. | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / |/ / *------------------------------------------------* Unit Cell: Periodic Length Points Spacing ----------------------------------------- x-axis no 20.0000 112 0.1786 y-axis no 20.0000 112 0.1786 z-axis no 20.0000 112 0.1786 Using the PBE Exchange-Correlation Functional. Spin-Paired Calculation Au-setup: name : Gold id : b12133f335f6ca0d89c4b1ccaa844e9a Z : 79 valence: 11 core : 68 charge : 0.0 file : /home/camp/askhl/setups/Au.PBE.gz cutoffs: 1.32(comp), 2.33(filt), 2.81(core), lmax=2 valence states: energy radius 6s(1) -5.728 1.323 6p(0) -0.775 1.323 5d(10) -6.891 1.323 *s 21.484 1.323 *p 26.436 1.323 *d 20.321 1.323 C-setup: name : Carbon id : 4aa54d4b901d75f77cc0ea3eec22967b Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/camp/askhl/setups/C.PBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2) -13.751 0.635 2p(2) -5.284 0.635 *s 13.461 0.635 *p 21.927 0.635 *d 0.000 0.635 O-setup: name : Oxygen id : c7d727ddbf81696289a2bba6bb064aec Z : 8 valence: 6 core : 2 charge : 0.0 file : /home/camp/askhl/setups/O.PBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -23.961 0.741 2p(4) -9.029 0.741 *s 3.251 0.741 *p 18.182 0.741 *d 0.000 0.741 Total Charge: 0.000000 Fermi Temperature: 0.010000 Mode: lcao Eigen Solver: lcao (direct) Diagonalizer: Lapack Inverse Cholesky: Lapack Poisson Solver: GaussSeidel (Mehrstellen finite-difference stencil) Interpolation: 6th Order Reference Energy: -19633809.731714 Gamma Point Calculation Using Domain Decomposition: 2 x 2 x 1 1 k-point in the Irreducible Part of the Brillouin Zone (total: 1) Linear Mixing Parameter: 0.1 Pulay Mixing with 5 Old Densities Damping of Long Wave Oscillations: 100 Convergence Criteria: Total Energy Change per Atom: 0.001 eV / atom Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 250 Bands to Converge: Occupied States Only Number of Valence Electrons: 428 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 05:57:13 -78.98262 3 5 iter: 2 05:57:37 -3.0 -78.96830 3 4 iter: 3 05:57:57 -3.4 -78.96749 2 2 iter: 4 05:58:17 -3.5 -78.96655 2 2 iter: 5 05:58:37 -3.7 -78.96662 2 2 iter: 6 05:58:58 -4.0 -78.96647 2 2 iter: 7 05:59:18 -4.2 -78.96659 2 2 ------------------------------------ Converged After 7 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -19633809.73171) ------------------------- Kinetic: -484.47942 Potential: +460.91204 External: +0.00000 XC: -56.71693 Entropy (-ST): -0.00123 Local: +1.31833 ------------------------- Free Energy: -78.96721 Zero Kelvin: -78.96659 Fermi Level: -4.37071286485 Band Eigenvalues Occupancy 0 -27.20824 2.00000 1 -14.64069 2.00000 2 -12.94760 2.00000 3 -11.84182 2.00000 4 -11.76476 2.00000 5 -11.74163 2.00000 6 -11.54210 2.00000 7 -11.27014 2.00000 8 -10.99535 2.00000 9 -10.95910 2.00000 10 -10.91370 2.00000 11 -10.84038 2.00000 12 -10.78229 2.00000 13 -10.73187 2.00000 14 -10.71916 2.00000 15 -10.68263 2.00000 16 -10.66364 2.00000 17 -10.64005 2.00000 18 -10.57808 2.00000 19 -10.47646 2.00000 20 -10.45637 2.00000 21 -10.44458 2.00000 22 -10.32002 2.00000 23 -10.29327 2.00000 24 -10.26951 2.00000 25 -10.15150 2.00000 26 -10.11898 2.00000 27 -10.11690 2.00000 28 -10.07309 2.00000 29 -10.05337 2.00000 30 -10.00756 2.00000 31 -10.00530 2.00000 32 -9.96291 2.00000 33 -9.96266 2.00000 34 -9.94668 2.00000 35 -9.92109 2.00000 36 -9.90617 2.00000 37 -9.89036 2.00000 38 -9.88712 2.00000 39 -9.88285 2.00000 40 -9.87614 2.00000 41 -9.86764 2.00000 42 -9.84541 2.00000 43 -9.79358 2.00000 44 -9.76466 2.00000 45 -9.73671 2.00000 46 -9.66735 2.00000 47 -9.65985 2.00000 48 -9.52760 2.00000 49 -9.52075 2.00000 50 -9.51331 2.00000 51 -9.49333 2.00000 52 -9.48936 2.00000 53 -9.46527 2.00000 54 -9.37706 2.00000 55 -9.26794 2.00000 56 -9.26120 2.00000 57 -9.25593 2.00000 58 -9.22884 2.00000 59 -9.20514 2.00000 60 -9.20290 2.00000 61 -9.16931 2.00000 62 -9.16677 2.00000 63 -9.15885 2.00000 64 -9.14643 2.00000 65 -9.12895 2.00000 66 -9.12222 2.00000 67 -9.11302 2.00000 68 -9.08794 2.00000 69 -9.08693 2.00000 70 -9.05533 2.00000 71 -9.04920 2.00000 72 -9.01543 2.00000 73 -9.00449 2.00000 74 -9.00311 2.00000 75 -8.99777 2.00000 76 -8.94619 2.00000 77 -8.94536 2.00000 78 -8.90163 2.00000 79 -8.87685 2.00000 80 -8.85052 2.00000 81 -8.83820 2.00000 82 -8.76145 2.00000 83 -8.75554 2.00000 84 -8.72552 2.00000 85 -8.69781 2.00000 86 -8.68095 2.00000 87 -8.66440 2.00000 88 -8.65391 2.00000 89 -8.59154 2.00000 90 -8.57934 2.00000 91 -8.52654 2.00000 92 -8.52594 2.00000 93 -8.45752 2.00000 94 -8.43801 2.00000 95 -8.41887 2.00000 96 -8.41237 2.00000 97 -8.37199 2.00000 98 -8.36139 2.00000 99 -8.31267 2.00000 100 -8.31102 2.00000 101 -8.28424 2.00000 102 -8.27623 2.00000 103 -8.26421 2.00000 104 -8.25286 2.00000 105 -8.24640 2.00000 106 -8.23479 2.00000 107 -8.19435 2.00000 108 -8.19036 2.00000 109 -8.17166 2.00000 110 -8.14006 2.00000 111 -8.12186 2.00000 112 -8.09840 2.00000 113 -8.09272 2.00000 114 -8.07471 2.00000 115 -8.07450 2.00000 116 -8.05480 2.00000 117 -8.04493 2.00000 118 -8.04273 2.00000 119 -8.00507 2.00000 120 -7.95959 2.00000 121 -7.95468 2.00000 122 -7.94034 2.00000 123 -7.92975 2.00000 124 -7.91841 2.00000 125 -7.72261 2.00000 126 -7.64715 2.00000 127 -7.60703 2.00000 128 -7.60288 2.00000 129 -7.59125 2.00000 130 -7.57950 2.00000 131 -7.57132 2.00000 132 -7.55391 2.00000 133 -7.54878 2.00000 134 -7.50567 2.00000 135 -7.49904 2.00000 136 -7.47798 2.00000 137 -7.46917 2.00000 138 -7.45096 2.00000 139 -7.42248 2.00000 140 -7.40153 2.00000 141 -7.38765 2.00000 142 -7.34254 2.00000 143 -7.32457 2.00000 144 -7.30856 2.00000 145 -7.28922 2.00000 146 -7.28351 2.00000 147 -7.26959 2.00000 148 -7.25907 2.00000 149 -7.25370 2.00000 150 -7.22914 2.00000 151 -7.19760 2.00000 152 -7.18579 2.00000 153 -7.17372 2.00000 154 -7.16729 2.00000 155 -7.15061 2.00000 156 -7.12069 2.00000 157 -7.11976 2.00000 158 -7.06126 2.00000 159 -7.05503 2.00000 160 -7.04184 2.00000 161 -7.02808 2.00000 162 -7.01743 2.00000 163 -7.00368 2.00000 164 -7.00299 2.00000 165 -6.99796 2.00000 166 -6.97314 2.00000 167 -6.97025 2.00000 168 -6.95111 2.00000 169 -6.95018 2.00000 170 -6.94709 2.00000 171 -6.94449 2.00000 172 -6.93898 2.00000 173 -6.93814 2.00000 174 -6.92405 2.00000 175 -6.91681 2.00000 176 -6.91568 2.00000 177 -6.90538 2.00000 178 -6.89760 2.00000 179 -6.89378 2.00000 180 -6.88803 2.00000 181 -6.87949 2.00000 182 -6.87001 2.00000 183 -6.86983 2.00000 184 -6.86052 2.00000 185 -6.86000 2.00000 186 -6.81936 2.00000 187 -6.81845 2.00000 188 -6.78513 2.00000 189 -6.76430 2.00000 190 -6.67336 2.00000 191 -6.65139 2.00000 192 -6.63147 2.00000 193 -6.60220 2.00000 194 -6.59115 2.00000 195 -6.58098 2.00000 196 -6.57996 2.00000 197 -6.56477 2.00000 198 -6.52277 2.00000 199 -6.48194 2.00000 200 -6.46108 2.00000 201 -6.36838 2.00000 202 -6.36112 2.00000 203 -6.35606 2.00000 204 -6.32227 2.00000 205 -5.96355 2.00000 206 -5.92223 2.00000 207 -5.75082 2.00000 208 -5.72953 2.00000 209 -5.72262 2.00000 210 -5.58691 2.00000 211 -5.15058 2.00000 212 -4.53628 2.00000 213 -4.42392 1.99026 214 -4.31747 0.00970 215 -4.26094 0.00003 216 -4.13091 0.00000 217 -4.04275 0.00000 218 -3.97961 0.00000 219 -3.80670 0.00000 220 -3.68787 0.00000 221 -3.62646 0.00000 222 -3.52845 0.00000 223 -3.00999 0.00000 224 -2.89711 0.00000 225 -2.38681 0.00000 226 -2.28362 0.00000 227 -2.14389 0.00000 228 -2.13068 0.00000 229 -1.89230 0.00000 230 -1.86583 0.00000 231 -1.58053 0.00000 232 -1.35255 0.00000 233 -1.10343 0.00000 234 -1.09706 0.00000 235 -0.52028 0.00000 236 -0.49753 0.00000 237 -0.25088 0.00000 238 -0.25086 0.00000 239 0.51868 0.00000 240 0.58979 0.00000 241 0.78085 0.00000 242 0.78888 0.00000 243 1.00463 0.00000 244 1.11300 0.00000 245 1.16966 0.00000 246 1.26323 0.00000 247 1.29763 0.00000 248 1.54038 0.00000 249 1.67715 0.00000 Total Charge: 0.000000 electrons Dipole Moment: [-0.37258363 -0.11317777 -0.11319871] Forces in eV/Ang: 0 Au 0.01315 0.01539 0.01540 1 Au -0.08735 0.00757 0.00764 2 Au 0.04352 0.00634 -0.00682 3 Au 0.01263 0.00329 -0.07532 4 Au 0.04360 -0.00668 0.00635 5 Au 0.01264 -0.07507 0.00361 6 Au -0.01626 -0.00774 0.04218 7 Au 0.03020 0.07356 0.00983 8 Au 0.00837 -0.07132 -0.08635 9 Au 0.02321 -0.00811 0.03070 10 Au -0.02135 -0.02265 0.06942 11 Au -0.00621 0.01813 -0.02448 12 Au 0.00990 -0.01399 -0.02337 13 Au -0.00103 0.04760 -0.01944 14 Au 0.00907 0.01294 -0.00984 15 Au -0.01551 0.00690 0.07244 16 Au -0.07305 -0.00888 0.01152 17 Au -0.03979 -0.02024 0.00378 18 Au -0.01638 0.04214 -0.00790 19 Au 0.00832 -0.08654 -0.07135 20 Au 0.03034 0.00972 0.07348 21 Au 0.02322 0.03078 -0.00814 22 Au 0.00929 -0.00990 0.01273 23 Au -0.01546 0.07224 0.00687 24 Au -0.07306 0.01146 -0.00882 25 Au -0.03971 0.00369 -0.02022 26 Au -0.02054 0.06939 -0.02162 27 Au -0.00623 -0.02432 0.01834 28 Au 0.00984 -0.02336 -0.01412 29 Au -0.00099 -0.01953 0.04752 30 Au 0.03611 -0.05373 -0.05367 31 Au -0.04337 -0.03415 0.01052 32 Au -0.04312 0.01077 -0.03421 33 Au -0.09094 -0.02734 -0.02731 34 Au 0.02134 -0.01281 -0.01285 35 Au 0.00136 0.02830 0.03071 36 Au 0.00112 0.03041 0.02807 37 Au 0.04928 -0.01737 -0.01730 38 C 1.58797 1.48497 1.48456 39 O -1.38292 -1.51548 -1.51566 Forces in eV/Ang: 0 Au 0.01315 0.01539 0.01540 1 Au -0.08735 0.00757 0.00764 2 Au 0.04352 0.00634 -0.00682 3 Au 0.01263 0.00329 -0.07532 4 Au 0.04360 -0.00668 0.00635 5 Au 0.01264 -0.07507 0.00361 6 Au -0.01626 -0.00774 0.04218 7 Au 0.03020 0.07356 0.00983 8 Au 0.00837 -0.07132 -0.08635 9 Au 0.02321 -0.00811 0.03070 10 Au -0.02135 -0.02265 0.06942 11 Au -0.00621 0.01813 -0.02448 12 Au 0.00990 -0.01399 -0.02337 13 Au -0.00103 0.04760 -0.01944 14 Au 0.00907 0.01294 -0.00984 15 Au -0.01551 0.00690 0.07244 16 Au -0.07305 -0.00888 0.01152 17 Au -0.03979 -0.02024 0.00378 18 Au -0.01638 0.04214 -0.00790 19 Au 0.00832 -0.08654 -0.07135 20 Au 0.03034 0.00972 0.07348 21 Au 0.02322 0.03078 -0.00814 22 Au 0.00929 -0.00990 0.01273 23 Au -0.01546 0.07224 0.00687 24 Au -0.07306 0.01146 -0.00882 25 Au -0.03971 0.00369 -0.02022 26 Au -0.02054 0.06939 -0.02162 27 Au -0.00623 -0.02432 0.01834 28 Au 0.00984 -0.02336 -0.01412 29 Au -0.00099 -0.01953 0.04752 30 Au 0.03611 -0.05373 -0.05367 31 Au -0.04337 -0.03415 0.01052 32 Au -0.04312 0.01077 -0.03421 33 Au -0.09094 -0.02734 -0.02731 34 Au 0.02134 -0.01281 -0.01285 35 Au 0.00136 0.02830 0.03071 36 Au 0.00112 0.03041 0.02807 37 Au 0.04928 -0.01737 -0.01730 38 C 1.58797 1.48497 1.48456 39 O -1.38292 -1.51548 -1.51566 Positions: 0 Au 11.0858 10.0613 10.0614 1 Au 7.0934 10.0527 10.0528 2 Au 9.0163 12.0394 10.0545 3 Au 9.1406 8.0117 9.9937 4 Au 9.0163 10.0544 12.0395 5 Au 9.1406 9.9936 8.0119 6 Au 8.9825 12.0825 14.0557 7 Au 9.1403 12.0283 5.9797 8 Au 9.0610 8.0290 14.0446 9 Au 9.1128 7.9558 5.9710 10 Au 13.1758 9.9668 12.0716 11 Au 13.1159 10.0122 7.9840 12 Au 5.0971 10.0186 12.0661 13 Au 5.1636 10.0315 8.0152 14 Au 11.0363 13.9489 10.0624 15 Au 11.1222 5.9966 9.9789 16 Au 7.0322 14.0725 9.9634 17 Au 7.1873 5.9569 10.0306 18 Au 8.9825 14.0556 12.0825 19 Au 9.0610 14.0446 8.0290 20 Au 9.1403 5.9797 12.0283 21 Au 9.1128 5.9710 7.9559 22 Au 11.0363 10.0624 13.9489 23 Au 11.1223 9.9790 5.9966 24 Au 7.0322 9.9633 14.0726 25 Au 7.1874 10.0308 5.9566 26 Au 13.1759 12.0716 9.9670 27 Au 13.1158 7.9840 10.0122 28 Au 5.0971 12.0660 10.0186 29 Au 5.1636 8.0152 10.0315 30 Au 11.1042 12.1458 12.1459 31 Au 11.2457 12.1062 7.9257 32 Au 11.2457 7.9257 12.1062 33 Au 11.2086 7.9042 7.9043 34 Au 6.8850 12.1711 12.1711 35 Au 6.8960 12.2668 7.7534 36 Au 6.8960 7.7534 12.2668 37 Au 7.0123 7.8316 7.8315 38 C 14.4160 11.6953 11.6953 39 O 15.1360 12.4046 12.4046 .------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | Au | | | Au Au | | | Au Au O | | | Au Au C | | | Au AuAu Au Au | | | AuAu Au Au Au | | | Au Au Au | | | Au | | | Au Au Au AuAu | | | AuAu Au Au Au | | | AuAu | | | Au Au | | | Au Au | | .--------------Au--------------------------------. | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / |/ / *------------------------------------------------* Unit Cell: Periodic Length Points Spacing ----------------------------------------- x-axis no 20.0000 112 0.1786 y-axis no 20.0000 112 0.1786 z-axis no 20.0000 112 0.1786 Using the PBE Exchange-Correlation Functional. Spin-Paired Calculation Au-setup: name : Gold id : b12133f335f6ca0d89c4b1ccaa844e9a Z : 79 valence: 11 core : 68 charge : 0.0 file : /home/camp/askhl/setups/Au.PBE.gz cutoffs: 1.32(comp), 2.33(filt), 2.81(core), lmax=2 valence states: energy radius 6s(1) -5.728 1.323 6p(0) -0.775 1.323 5d(10) -6.891 1.323 *s 21.484 1.323 *p 26.436 1.323 *d 20.321 1.323 C-setup: name : Carbon id : 4aa54d4b901d75f77cc0ea3eec22967b Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/camp/askhl/setups/C.PBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2) -13.751 0.635 2p(2) -5.284 0.635 *s 13.461 0.635 *p 21.927 0.635 *d 0.000 0.635 O-setup: name : Oxygen id : c7d727ddbf81696289a2bba6bb064aec Z : 8 valence: 6 core : 2 charge : 0.0 file : /home/camp/askhl/setups/O.PBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -23.961 0.741 2p(4) -9.029 0.741 *s 3.251 0.741 *p 18.182 0.741 *d 0.000 0.741 Total Charge: 0.000000 Fermi Temperature: 0.010000 Mode: lcao Eigen Solver: lcao (direct) Diagonalizer: Lapack Inverse Cholesky: Lapack Poisson Solver: GaussSeidel (Mehrstellen finite-difference stencil) Interpolation: 6th Order Reference Energy: -19633809.731714 Gamma Point Calculation Using Domain Decomposition: 2 x 2 x 1 1 k-point in the Irreducible Part of the Brillouin Zone (total: 1) Linear Mixing Parameter: 0.1 Pulay Mixing with 5 Old Densities Damping of Long Wave Oscillations: 100 Convergence Criteria: Total Energy Change per Atom: 0.001 eV / atom Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 250 Bands to Converge: Occupied States Only Number of Valence Electrons: 428 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 06:00:13 -78.84006 4 5 iter: 2 06:00:37 -2.7 -78.80665 4 4 iter: 3 06:01:00 -2.9 -78.79619 3 3 iter: 4 06:01:22 -3.1 -78.79146 2 3 iter: 5 06:01:45 -3.3 -78.79006 2 3 iter: 6 06:02:07 -3.5 -78.79061 2 3 iter: 7 06:02:28 -3.8 -78.78991 1 2 iter: 8 06:02:49 -4.1 -78.78987 1 2 ------------------------------------ Converged After 8 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -19633809.73171) ------------------------- Kinetic: -476.26615 Potential: +453.59437 External: +0.00000 XC: -57.41660 Entropy (-ST): -0.00013 Local: +1.29858 ------------------------- Free Energy: -78.78994 Zero Kelvin: -78.78987 Fermi Level: -4.38654373633 Band Eigenvalues Occupancy 0 -26.90641 2.00000 1 -14.58739 2.00000 2 -12.94864 2.00000 3 -11.86503 2.00000 4 -11.79565 2.00000 5 -11.72554 2.00000 6 -11.46855 2.00000 7 -11.19096 2.00000 8 -11.00114 2.00000 9 -10.96875 2.00000 10 -10.93560 2.00000 11 -10.85418 2.00000 12 -10.81579 2.00000 13 -10.73851 2.00000 14 -10.72129 2.00000 15 -10.67817 2.00000 16 -10.67277 2.00000 17 -10.57859 2.00000 18 -10.55756 2.00000 19 -10.49930 2.00000 20 -10.47178 2.00000 21 -10.46623 2.00000 22 -10.38064 2.00000 23 -10.30490 2.00000 24 -10.25735 2.00000 25 -10.19331 2.00000 26 -10.16365 2.00000 27 -10.15139 2.00000 28 -10.10176 2.00000 29 -10.05104 2.00000 30 -10.03819 2.00000 31 -10.03196 2.00000 32 -9.98437 2.00000 33 -9.98384 2.00000 34 -9.96374 2.00000 35 -9.95812 2.00000 36 -9.94381 2.00000 37 -9.92732 2.00000 38 -9.91302 2.00000 39 -9.90623 2.00000 40 -9.87890 2.00000 41 -9.86809 2.00000 42 -9.84914 2.00000 43 -9.79129 2.00000 44 -9.77725 2.00000 45 -9.74232 2.00000 46 -9.69996 2.00000 47 -9.65590 2.00000 48 -9.54701 2.00000 49 -9.54629 2.00000 50 -9.52398 2.00000 51 -9.51074 2.00000 52 -9.48838 2.00000 53 -9.46288 2.00000 54 -9.41087 2.00000 55 -9.29489 2.00000 56 -9.29151 2.00000 57 -9.26340 2.00000 58 -9.23949 2.00000 59 -9.23902 2.00000 60 -9.22528 2.00000 61 -9.19830 2.00000 62 -9.17834 2.00000 63 -9.16872 2.00000 64 -9.16268 2.00000 65 -9.14575 2.00000 66 -9.11541 2.00000 67 -9.11423 2.00000 68 -9.09196 2.00000 69 -9.08362 2.00000 70 -9.07014 2.00000 71 -9.05914 2.00000 72 -9.03148 2.00000 73 -9.01317 2.00000 74 -9.00024 2.00000 75 -8.99624 2.00000 76 -8.95575 2.00000 77 -8.95361 2.00000 78 -8.91694 2.00000 79 -8.89806 2.00000 80 -8.85785 2.00000 81 -8.83519 2.00000 82 -8.78708 2.00000 83 -8.74933 2.00000 84 -8.74649 2.00000 85 -8.73233 2.00000 86 -8.69811 2.00000 87 -8.69518 2.00000 88 -8.66232 2.00000 89 -8.60267 2.00000 90 -8.56650 2.00000 91 -8.56481 2.00000 92 -8.52421 2.00000 93 -8.44753 2.00000 94 -8.44520 2.00000 95 -8.43619 2.00000 96 -8.42068 2.00000 97 -8.38871 2.00000 98 -8.38193 2.00000 99 -8.34228 2.00000 100 -8.32028 2.00000 101 -8.30848 2.00000 102 -8.30451 2.00000 103 -8.30065 2.00000 104 -8.26463 2.00000 105 -8.25481 2.00000 106 -8.24853 2.00000 107 -8.22236 2.00000 108 -8.20592 2.00000 109 -8.19112 2.00000 110 -8.16676 2.00000 111 -8.14739 2.00000 112 -8.11842 2.00000 113 -8.10995 2.00000 114 -8.09555 2.00000 115 -8.08977 2.00000 116 -8.08210 2.00000 117 -8.05595 2.00000 118 -8.04410 2.00000 119 -8.02842 2.00000 120 -7.96659 2.00000 121 -7.95777 2.00000 122 -7.93243 2.00000 123 -7.93040 2.00000 124 -7.89634 2.00000 125 -7.72794 2.00000 126 -7.65812 2.00000 127 -7.62033 2.00000 128 -7.60250 2.00000 129 -7.58712 2.00000 130 -7.58522 2.00000 131 -7.58424 2.00000 132 -7.54928 2.00000 133 -7.53915 2.00000 134 -7.51582 2.00000 135 -7.49960 2.00000 136 -7.48102 2.00000 137 -7.47073 2.00000 138 -7.43838 2.00000 139 -7.42575 2.00000 140 -7.41780 2.00000 141 -7.39372 2.00000 142 -7.35105 2.00000 143 -7.34869 2.00000 144 -7.31955 2.00000 145 -7.29528 2.00000 146 -7.28551 2.00000 147 -7.26956 2.00000 148 -7.25328 2.00000 149 -7.24458 2.00000 150 -7.22486 2.00000 151 -7.20653 2.00000 152 -7.18508 2.00000 153 -7.17946 2.00000 154 -7.17358 2.00000 155 -7.14957 2.00000 156 -7.12333 2.00000 157 -7.12092 2.00000 158 -7.06915 2.00000 159 -7.05619 2.00000 160 -7.04691 2.00000 161 -7.02942 2.00000 162 -7.01834 2.00000 163 -7.01461 2.00000 164 -7.00530 2.00000 165 -7.00426 2.00000 166 -6.98273 2.00000 167 -6.95909 2.00000 168 -6.95590 2.00000 169 -6.95567 2.00000 170 -6.95196 2.00000 171 -6.94989 2.00000 172 -6.94047 2.00000 173 -6.93884 2.00000 174 -6.93747 2.00000 175 -6.92027 2.00000 176 -6.91623 2.00000 177 -6.91280 2.00000 178 -6.90331 2.00000 179 -6.90117 2.00000 180 -6.88873 2.00000 181 -6.88358 2.00000 182 -6.87963 2.00000 183 -6.86830 2.00000 184 -6.86102 2.00000 185 -6.86097 2.00000 186 -6.83279 2.00000 187 -6.81552 2.00000 188 -6.79240 2.00000 189 -6.77454 2.00000 190 -6.66850 2.00000 191 -6.66646 2.00000 192 -6.63677 2.00000 193 -6.61644 2.00000 194 -6.60193 2.00000 195 -6.58937 2.00000 196 -6.58875 2.00000 197 -6.54752 2.00000 198 -6.52561 2.00000 199 -6.48708 2.00000 200 -6.46362 2.00000 201 -6.38924 2.00000 202 -6.36892 2.00000 203 -6.36297 2.00000 204 -6.29141 2.00000 205 -5.95950 2.00000 206 -5.93887 2.00000 207 -5.77060 2.00000 208 -5.73726 2.00000 209 -5.71561 2.00000 210 -5.58900 2.00000 211 -5.14560 2.00000 212 -4.52443 2.00000 213 -4.46546 1.99925 214 -4.30764 0.00075 215 -4.24346 0.00000 216 -4.15127 0.00000 217 -4.04992 0.00000 218 -3.97636 0.00000 219 -3.82317 0.00000 220 -3.69313 0.00000 221 -3.61575 0.00000 222 -3.49702 0.00000 223 -3.00523 0.00000 224 -2.91362 0.00000 225 -2.39773 0.00000 226 -2.29956 0.00000 227 -2.15382 0.00000 228 -2.11992 0.00000 229 -1.92028 0.00000 230 -1.86772 0.00000 231 -1.56277 0.00000 232 -1.35816 0.00000 233 -1.09684 0.00000 234 -1.07322 0.00000 235 -0.55617 0.00000 236 -0.50216 0.00000 237 -0.25865 0.00000 238 -0.24730 0.00000 239 0.50803 0.00000 240 0.60831 0.00000 241 0.78100 0.00000 242 0.78619 0.00000 243 0.98119 0.00000 244 1.10133 0.00000 245 1.18135 0.00000 246 1.21275 0.00000 247 1.27658 0.00000 248 1.55936 0.00000 249 1.67764 0.00000 Total Charge: -0.000000 electrons Dipole Moment: [-0.42942412 -0.12647911 -0.12648462] Forces in eV/Ang: 0 Au -0.12537 -0.19668 -0.19758 1 Au 0.32826 -0.23188 -0.23202 2 Au -0.13594 -0.28673 -0.36081 3 Au -0.23675 0.32658 0.22520 4 Au -0.13620 -0.36059 -0.28691 5 Au -0.23705 0.22540 0.32495 6 Au -0.06903 -0.15869 0.28372 7 Au -0.00301 0.16922 0.14537 8 Au 0.18913 -0.20455 -0.19447 9 Au 0.08773 0.05488 -0.19914 10 Au 0.20576 0.08028 0.06896 11 Au 0.11665 -0.16255 0.14900 12 Au -0.15081 -0.17104 -0.06108 13 Au 0.25487 -0.10873 0.05857 14 Au 0.03192 0.23381 -0.14185 15 Au -0.03335 -0.23952 0.08818 16 Au -0.06959 0.16813 0.19315 17 Au -0.16053 0.09078 0.03414 18 Au -0.06884 0.28385 -0.15852 19 Au 0.18910 -0.19469 -0.20444 20 Au -0.00336 0.14477 0.16915 21 Au 0.08785 -0.19939 0.05418 22 Au 0.03180 -0.14208 0.23462 23 Au -0.03396 0.08769 -0.23871 24 Au -0.06946 0.19320 0.16786 25 Au -0.16069 0.03306 0.09276 26 Au 0.20354 0.06869 0.07785 27 Au 0.11730 0.14832 -0.16334 28 Au -0.15091 -0.06094 -0.17112 29 Au 0.25404 0.05924 -0.10877 30 Au 0.29076 0.10024 0.09968 31 Au -0.27604 0.20279 -0.06661 32 Au -0.27694 -0.06782 0.20342 33 Au 0.19484 -0.03054 -0.03130 34 Au 0.01340 0.13369 0.13407 35 Au -0.01734 -0.23061 -0.02380 36 Au -0.01742 -0.02347 -0.22995 37 Au -0.33156 0.24066 0.23963 38 C 2.07744 2.07917 2.08044 39 O -1.93493 -2.04102 -2.04083 Forces in eV/Ang: 0 Au -0.12537 -0.19668 -0.19758 1 Au 0.32826 -0.23188 -0.23202 2 Au -0.13594 -0.28673 -0.36081 3 Au -0.23675 0.32658 0.22520 4 Au -0.13620 -0.36059 -0.28691 5 Au -0.23705 0.22540 0.32495 6 Au -0.06903 -0.15869 0.28372 7 Au -0.00301 0.16922 0.14537 8 Au 0.18913 -0.20455 -0.19447 9 Au 0.08773 0.05488 -0.19914 10 Au 0.20576 0.08028 0.06896 11 Au 0.11665 -0.16255 0.14900 12 Au -0.15081 -0.17104 -0.06108 13 Au 0.25487 -0.10873 0.05857 14 Au 0.03192 0.23381 -0.14185 15 Au -0.03335 -0.23952 0.08818 16 Au -0.06959 0.16813 0.19315 17 Au -0.16053 0.09078 0.03414 18 Au -0.06884 0.28385 -0.15852 19 Au 0.18910 -0.19469 -0.20444 20 Au -0.00336 0.14477 0.16915 21 Au 0.08785 -0.19939 0.05418 22 Au 0.03180 -0.14208 0.23462 23 Au -0.03396 0.08769 -0.23871 24 Au -0.06946 0.19320 0.16786 25 Au -0.16069 0.03306 0.09276 26 Au 0.20354 0.06869 0.07785 27 Au 0.11730 0.14832 -0.16334 28 Au -0.15091 -0.06094 -0.17112 29 Au 0.25404 0.05924 -0.10877 30 Au 0.29076 0.10024 0.09968 31 Au -0.27604 0.20279 -0.06661 32 Au -0.27694 -0.06782 0.20342 33 Au 0.19484 -0.03054 -0.03130 34 Au 0.01340 0.13369 0.13407 35 Au -0.01734 -0.23061 -0.02380 36 Au -0.01742 -0.02347 -0.22995 37 Au -0.33156 0.24066 0.23963 38 C 2.07744 2.07917 2.08044 39 O -1.93493 -2.04102 -2.04083 Positions: 0 Au 11.0822 10.0580 10.0581 1 Au 7.1097 10.0270 10.0269 2 Au 8.9884 12.0264 10.0289 3 Au 9.1176 8.0223 10.0247 4 Au 8.9883 10.0290 12.0264 5 Au 9.1176 10.0247 8.0223 6 Au 8.9615 12.0494 14.0636 7 Au 9.1089 12.0526 5.9844 8 Au 9.0325 8.0038 14.0320 9 Au 9.1173 7.9609 5.9719 10 Au 13.1596 9.9989 12.0892 11 Au 13.1326 10.0226 8.0188 12 Au 5.0834 9.9918 12.0397 13 Au 5.1717 9.9946 8.0095 14 Au 11.0111 13.9776 10.0506 15 Au 11.1232 5.9965 9.9710 16 Au 7.0056 14.0913 9.9856 17 Au 7.1480 5.9624 10.0253 18 Au 8.9615 14.0636 12.0494 19 Au 9.0326 14.0321 8.0038 20 Au 9.1089 5.9844 12.0525 21 Au 9.1173 5.9719 7.9609 22 Au 11.0110 10.0506 13.9776 23 Au 11.1232 9.9719 5.9965 24 Au 7.0055 9.9857 14.0914 25 Au 7.1482 10.0252 5.9625 26 Au 13.1593 12.0893 9.9988 27 Au 13.1326 8.0188 10.0226 28 Au 5.0834 12.0397 9.9918 29 Au 5.1717 8.0096 9.9948 30 Au 11.1093 12.1739 12.1739 31 Au 11.2244 12.1401 7.9253 32 Au 11.2244 7.9253 12.1401 33 Au 11.2474 7.9113 7.9112 34 Au 6.8516 12.1867 12.1867 35 Au 6.8793 12.2321 7.7643 36 Au 6.8794 7.7643 12.2321 37 Au 6.9754 7.8423 7.8423 38 C 14.4322 11.6695 11.6695 39 O 15.1645 12.3848 12.3848 .------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | Au | | | Au Au | | | Au Au Au O | | | Au C | | | Au AuAu Au Au | | | AuAu Au Au Au | | | Au Au Au | | | Au | | | Au Au Au AuAu | | | AuAu Au Au Au | | | Au AuAu | | | Au | | | Au Au | | .--------------Au--------------------------------. | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / |/ / *------------------------------------------------* Unit Cell: Periodic Length Points Spacing ----------------------------------------- x-axis no 20.0000 112 0.1786 y-axis no 20.0000 112 0.1786 z-axis no 20.0000 112 0.1786 Using the PBE Exchange-Correlation Functional. Spin-Paired Calculation Au-setup: name : Gold id : b12133f335f6ca0d89c4b1ccaa844e9a Z : 79 valence: 11 core : 68 charge : 0.0 file : /home/camp/askhl/setups/Au.PBE.gz cutoffs: 1.32(comp), 2.33(filt), 2.81(core), lmax=2 valence states: energy radius 6s(1) -5.728 1.323 6p(0) -0.775 1.323 5d(10) -6.891 1.323 *s 21.484 1.323 *p 26.436 1.323 *d 20.321 1.323 C-setup: name : Carbon id : 4aa54d4b901d75f77cc0ea3eec22967b Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/camp/askhl/setups/C.PBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2) -13.751 0.635 2p(2) -5.284 0.635 *s 13.461 0.635 *p 21.927 0.635 *d 0.000 0.635 O-setup: name : Oxygen id : c7d727ddbf81696289a2bba6bb064aec Z : 8 valence: 6 core : 2 charge : 0.0 file : /home/camp/askhl/setups/O.PBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -23.961 0.741 2p(4) -9.029 0.741 *s 3.251 0.741 *p 18.182 0.741 *d 0.000 0.741 Total Charge: 0.000000 Fermi Temperature: 0.010000 Mode: lcao Eigen Solver: lcao (direct) Diagonalizer: Lapack Inverse Cholesky: Lapack Poisson Solver: GaussSeidel (Mehrstellen finite-difference stencil) Interpolation: 6th Order Reference Energy: -19633809.731714 Gamma Point Calculation Using Domain Decomposition: 2 x 2 x 1 1 k-point in the Irreducible Part of the Brillouin Zone (total: 1) Linear Mixing Parameter: 0.1 Pulay Mixing with 5 Old Densities Damping of Long Wave Oscillations: 100 Convergence Criteria: Total Energy Change per Atom: 0.001 eV / atom Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 250 Bands to Converge: Occupied States Only Number of Valence Electrons: 428 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 06:03:45 -78.89958 4 5 iter: 2 06:04:09 -2.7 -78.86129 3 4 iter: 3 06:04:30 -2.9 -78.85182 2 3 iter: 4 06:04:53 -3.0 -78.84745 2 3 iter: 5 06:05:14 -3.2 -78.84617 2 3 iter: 6 06:05:35 -3.5 -78.84518 2 2 iter: 7 06:05:55 -3.7 -78.84539 2 2 iter: 8 06:06:16 -3.9 -78.84531 2 2 iter: 9 06:06:36 -4.2 -78.84545 2 2 ------------------------------------ Converged After 9 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -19633809.73171) ------------------------- Kinetic: -489.13632 Potential: +464.95861 External: +0.00000 XC: -55.93789 Entropy (-ST): -0.00164 Local: +1.27098 ------------------------- Free Energy: -78.84627 Zero Kelvin: -78.84545 Fermi Level: -4.38406364929 Band Eigenvalues Occupancy 0 -26.66971 2.00000 1 -14.68326 2.00000 2 -12.94394 2.00000 3 -11.80169 2.00000 4 -11.74980 2.00000 5 -11.73330 2.00000 6 -11.45934 2.00000 7 -11.16728 2.00000 8 -10.99400 2.00000 9 -10.95086 2.00000 10 -10.91984 2.00000 11 -10.84360 2.00000 12 -10.77626 2.00000 13 -10.73124 2.00000 14 -10.71495 2.00000 15 -10.69387 2.00000 16 -10.64546 2.00000 17 -10.53581 2.00000 18 -10.52484 2.00000 19 -10.48215 2.00000 20 -10.44897 2.00000 21 -10.43903 2.00000 22 -10.31085 2.00000 23 -10.29850 2.00000 24 -10.26634 2.00000 25 -10.16958 2.00000 26 -10.12202 2.00000 27 -10.11333 2.00000 28 -10.07170 2.00000 29 -10.06466 2.00000 30 -10.00790 2.00000 31 -10.00616 2.00000 32 -9.97590 2.00000 33 -9.97452 2.00000 34 -9.94152 2.00000 35 -9.92422 2.00000 36 -9.90842 2.00000 37 -9.90353 2.00000 38 -9.88995 2.00000 39 -9.87908 2.00000 40 -9.87547 2.00000 41 -9.85945 2.00000 42 -9.84871 2.00000 43 -9.80547 2.00000 44 -9.77657 2.00000 45 -9.73808 2.00000 46 -9.66055 2.00000 47 -9.64874 2.00000 48 -9.53376 2.00000 49 -9.53355 2.00000 50 -9.52214 2.00000 51 -9.49248 2.00000 52 -9.49018 2.00000 53 -9.46391 2.00000 54 -9.37786 2.00000 55 -9.26900 2.00000 56 -9.26776 2.00000 57 -9.26762 2.00000 58 -9.23856 2.00000 59 -9.21143 2.00000 60 -9.20755 2.00000 61 -9.18007 2.00000 62 -9.17956 2.00000 63 -9.16293 2.00000 64 -9.15689 2.00000 65 -9.13900 2.00000 66 -9.13117 2.00000 67 -9.10768 2.00000 68 -9.09922 2.00000 69 -9.09523 2.00000 70 -9.05989 2.00000 71 -9.05310 2.00000 72 -9.01332 2.00000 73 -9.01022 2.00000 74 -9.00411 2.00000 75 -8.99694 2.00000 76 -8.95288 2.00000 77 -8.93967 2.00000 78 -8.90477 2.00000 79 -8.88782 2.00000 80 -8.84386 2.00000 81 -8.84296 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-0.01179 -0.03402 13 Au -0.08952 0.08999 0.00352 14 Au -0.04493 0.02518 -0.04577 15 Au -0.11382 0.01637 0.24823 16 Au -0.06671 -0.00533 0.01311 17 Au 0.08584 -0.03107 0.00746 18 Au -0.02085 0.04262 -0.00106 19 Au 0.07837 -0.05024 -0.00616 20 Au 0.06319 0.00636 -0.06718 21 Au -0.00587 0.08110 0.10488 22 Au -0.04434 -0.04580 0.02448 23 Au -0.11391 0.24368 0.01703 24 Au -0.06620 0.01289 -0.00566 25 Au 0.08465 0.00766 -0.03212 26 Au 0.04124 0.12153 -0.13153 27 Au -0.00975 -0.01150 0.04063 28 Au 0.01317 -0.03420 -0.01219 29 Au -0.08928 0.00321 0.08909 30 Au 0.02232 -0.01408 -0.01375 31 Au -0.06657 -0.09931 -0.04739 32 Au -0.06639 -0.04793 -0.10049 33 Au -0.17315 -0.02799 -0.03083 34 Au 0.05205 -0.01565 -0.01558 35 Au -0.02418 0.01566 0.02105 36 Au -0.02421 0.02083 0.01562 37 Au 0.19592 -0.08663 -0.08544 38 C 2.60506 2.65219 2.65137 39 O -2.36982 -2.52121 -2.52137 Forces in eV/Ang: 0 Au -0.20103 -0.13477 -0.13520 1 Au -0.08137 0.01847 0.01849 2 Au 0.04182 0.01752 0.00331 3 Au 0.07393 -0.01904 -0.13877 4 Au 0.04153 0.00339 0.01791 5 Au 0.07463 -0.13889 -0.01771 6 Au -0.02086 -0.00094 0.04264 7 Au 0.06244 -0.06573 0.00619 8 Au 0.07839 -0.00576 -0.05002 9 Au -0.00430 0.10575 0.08111 10 Au 0.03921 -0.13261 0.12222 11 Au -0.00972 0.04052 -0.01126 12 Au 0.01324 -0.01179 -0.03402 13 Au -0.08952 0.08999 0.00352 14 Au -0.04493 0.02518 -0.04577 15 Au -0.11382 0.01637 0.24823 16 Au -0.06671 -0.00533 0.01311 17 Au 0.08584 -0.03107 0.00746 18 Au -0.02085 0.04262 -0.00106 19 Au 0.07837 -0.05024 -0.00616 20 Au 0.06319 0.00636 -0.06718 21 Au -0.00587 0.08110 0.10488 22 Au -0.04434 -0.04580 0.02448 23 Au -0.11391 0.24368 0.01703 24 Au -0.06620 0.01289 -0.00566 25 Au 0.08465 0.00766 -0.03212 26 Au 0.04124 0.12153 -0.13153 27 Au -0.00975 -0.01150 0.04063 28 Au 0.01317 -0.03420 -0.01219 29 Au -0.08928 0.00321 0.08909 30 Au 0.02232 -0.01408 -0.01375 31 Au -0.06657 -0.09931 -0.04739 32 Au -0.06639 -0.04793 -0.10049 33 Au -0.17315 -0.02799 -0.03083 34 Au 0.05205 -0.01565 -0.01558 35 Au -0.02418 0.01566 0.02105 36 Au -0.02421 0.02083 0.01562 37 Au 0.19592 -0.08663 -0.08544 38 C 2.60506 2.65219 2.65137 39 O -2.36982 -2.52121 -2.52137 Positions: 0 Au 11.0832 10.0598 10.0599 1 Au 7.1142 10.0234 10.0233 2 Au 8.9858 12.0269 10.0290 3 Au 9.1217 8.0209 10.0216 4 Au 8.9857 10.0290 12.0269 5 Au 9.1218 10.0215 8.0209 6 Au 8.9654 12.0576 14.0634 7 Au 9.1113 12.0464 5.9839 8 Au 9.0323 8.0073 14.0342 9 Au 9.1133 7.9575 5.9731 10 Au 13.1548 10.0014 12.0926 11 Au 13.1371 10.0254 8.0280 12 Au 5.0856 9.9969 12.0444 13 Au 5.1660 10.0125 8.0148 14 Au 11.0125 13.9705 10.0539 15 Au 11.1218 5.9981 9.9665 16 Au 7.0152 14.0870 9.9765 17 Au 7.1604 5.9600 10.0283 18 Au 8.9655 14.0633 12.0578 19 Au 9.0323 14.0342 8.0073 20 Au 9.1112 5.9840 12.0465 21 Au 9.1133 5.9731 7.9576 22 Au 11.0124 10.0538 13.9705 23 Au 11.1218 9.9672 5.9981 24 Au 7.0151 9.9766 14.0871 25 Au 7.1603 10.0282 5.9601 26 Au 13.1546 12.0926 10.0011 27 Au 13.1371 8.0280 10.0254 28 Au 5.0856 12.0444 9.9969 29 Au 5.1660 8.0148 10.0126 30 Au 11.1071 12.1743 12.1743 31 Au 11.2259 12.1382 7.9260 32 Au 11.2259 7.9260 12.1383 33 Au 11.2540 7.9139 7.9139 34 Au 6.8400 12.1918 12.1918 35 Au 6.8769 12.2289 7.7651 36 Au 6.8769 7.7653 12.2289 37 Au 6.9907 7.8366 7.8365 38 C 14.4483 11.6436 11.6436 39 O 15.1930 12.3649 12.3649 .------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | Au | | | Au Au | | | Au AuAu O | | | Au C | | | Au AuAu Au Au | | | AuAu Au Au Au | | | Au Au Au | | | Au | | | Au Au Au AuAu | | | AuAu Au Au Au | | | AuAu | | | Au Au | | | Au Au | | .--------------Au--------------------------------. | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / |/ / *------------------------------------------------* Unit Cell: Periodic Length Points Spacing ----------------------------------------- x-axis no 20.0000 112 0.1786 y-axis no 20.0000 112 0.1786 z-axis no 20.0000 112 0.1786 Using the PBE Exchange-Correlation Functional. Spin-Paired Calculation Au-setup: name : Gold id : b12133f335f6ca0d89c4b1ccaa844e9a Z : 79 valence: 11 core : 68 charge : 0.0 file : /home/camp/askhl/setups/Au.PBE.gz cutoffs: 1.32(comp), 2.33(filt), 2.81(core), lmax=2 valence states: energy radius 6s(1) -5.728 1.323 6p(0) -0.775 1.323 5d(10) -6.891 1.323 *s 21.484 1.323 *p 26.436 1.323 *d 20.321 1.323 C-setup: name : Carbon id : 4aa54d4b901d75f77cc0ea3eec22967b Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/camp/askhl/setups/C.PBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2) -13.751 0.635 2p(2) -5.284 0.635 *s 13.461 0.635 *p 21.927 0.635 *d 0.000 0.635 O-setup: name : Oxygen id : c7d727ddbf81696289a2bba6bb064aec Z : 8 valence: 6 core : 2 charge : 0.0 file : /home/camp/askhl/setups/O.PBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -23.961 0.741 2p(4) -9.029 0.741 *s 3.251 0.741 *p 18.182 0.741 *d 0.000 0.741 Total Charge: 0.000000 Fermi Temperature: 0.010000 Mode: lcao Eigen Solver: lcao (direct) Diagonalizer: Lapack Inverse Cholesky: Lapack Poisson Solver: GaussSeidel (Mehrstellen finite-difference stencil) Interpolation: 6th Order Reference Energy: -19633809.731714 Gamma Point Calculation Using Domain Decomposition: 2 x 2 x 1 1 k-point in the Irreducible Part of the Brillouin Zone (total: 1) Linear Mixing Parameter: 0.1 Pulay Mixing with 5 Old Densities Damping of Long Wave Oscillations: 100 Convergence Criteria: Total Energy Change per Atom: 0.001 eV / atom Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 250 Bands to Converge: Occupied States Only Number of Valence Electrons: 428 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 06:07:32 -78.78937 3 5 iter: 2 06:07:57 -3.0 -78.77446 3 4 iter: 3 06:08:17 -3.3 -78.77219 2 2 iter: 4 06:08:38 -3.5 -78.77115 2 2 iter: 5 06:09:01 -3.6 -78.76988 2 3 iter: 6 06:09:22 -3.9 -78.77077 2 2 iter: 7 06:09:42 -4.1 -78.77003 2 2 ------------------------------------ Converged After 7 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -19633809.73171) ------------------------- Kinetic: -489.13382 Potential: +464.97832 External: +0.00000 XC: -55.88076 Entropy (-ST): -0.00135 Local: +1.26690 ------------------------- Free Energy: -78.77071 Zero Kelvin: -78.77003 Fermi Level: -4.38660732442 Band Eigenvalues Occupancy 0 -26.40745 2.00000 1 -14.68289 2.00000 2 -12.95280 2.00000 3 -11.79043 2.00000 4 -11.76276 2.00000 5 -11.74475 2.00000 6 -11.39405 2.00000 7 -11.13211 2.00000 8 -11.00342 2.00000 9 -10.96256 2.00000 10 -10.92133 2.00000 11 -10.84960 2.00000 12 -10.78333 2.00000 13 -10.74656 2.00000 14 -10.71743 2.00000 15 -10.71009 2.00000 16 -10.65375 2.00000 17 -10.52028 2.00000 18 -10.51166 2.00000 19 -10.48471 2.00000 20 -10.45167 2.00000 21 -10.43107 2.00000 22 -10.31712 2.00000 23 -10.30599 2.00000 24 -10.25680 2.00000 25 -10.17483 2.00000 26 -10.12382 2.00000 27 -10.12078 2.00000 28 -10.08604 2.00000 29 -10.06358 2.00000 30 -10.01036 2.00000 31 -10.00938 2.00000 32 -9.98636 2.00000 33 -9.98374 2.00000 34 -9.95266 2.00000 35 -9.93462 2.00000 36 -9.91967 2.00000 37 -9.90454 2.00000 38 -9.89599 2.00000 39 -9.88973 2.00000 40 -9.88674 2.00000 41 -9.87297 2.00000 42 -9.85429 2.00000 43 -9.80883 2.00000 44 -9.78853 2.00000 45 -9.74941 2.00000 46 -9.67431 2.00000 47 -9.64358 2.00000 48 -9.54884 2.00000 49 -9.54758 2.00000 50 -9.52307 2.00000 51 -9.50292 2.00000 52 -9.49825 2.00000 53 -9.46299 2.00000 54 -9.39157 2.00000 55 -9.27845 2.00000 56 -9.27598 2.00000 57 -9.27385 2.00000 58 -9.25581 2.00000 59 -9.22440 2.00000 60 -9.21972 2.00000 61 -9.19143 2.00000 62 -9.18760 2.00000 63 -9.17125 2.00000 64 -9.15898 2.00000 65 -9.14800 2.00000 66 -9.13698 2.00000 67 -9.11656 2.00000 68 -9.10289 2.00000 69 -9.10083 2.00000 70 -9.06802 2.00000 71 -9.05873 2.00000 72 -9.02300 2.00000 73 -9.02050 2.00000 74 -9.01228 2.00000 75 -9.00548 2.00000 76 -8.95314 2.00000 77 -8.95182 2.00000 78 -8.91177 2.00000 79 -8.90157 2.00000 80 -8.86003 2.00000 81 -8.85242 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130 -7.59389 2.00000 131 -7.58898 2.00000 132 -7.56049 2.00000 133 -7.55892 2.00000 134 -7.52625 2.00000 135 -7.51276 2.00000 136 -7.49027 2.00000 137 -7.48902 2.00000 138 -7.46750 2.00000 139 -7.44052 2.00000 140 -7.43097 2.00000 141 -7.41171 2.00000 142 -7.35948 2.00000 143 -7.34064 2.00000 144 -7.32166 2.00000 145 -7.30820 2.00000 146 -7.29989 2.00000 147 -7.28845 2.00000 148 -7.27242 2.00000 149 -7.27222 2.00000 150 -7.24596 2.00000 151 -7.21298 2.00000 152 -7.20217 2.00000 153 -7.18784 2.00000 154 -7.18687 2.00000 155 -7.17119 2.00000 156 -7.13941 2.00000 157 -7.13310 2.00000 158 -7.07711 2.00000 159 -7.07213 2.00000 160 -7.05665 2.00000 161 -7.04161 2.00000 162 -7.03030 2.00000 163 -7.02614 2.00000 164 -7.01723 2.00000 165 -7.01017 2.00000 166 -6.99161 2.00000 167 -6.98218 2.00000 168 -6.97193 2.00000 169 -6.97155 2.00000 170 -6.96642 2.00000 171 -6.95990 2.00000 172 -6.95659 2.00000 173 -6.95406 2.00000 174 -6.93983 2.00000 175 -6.93781 2.00000 176 -6.93421 2.00000 177 -6.92236 2.00000 178 -6.92000 2.00000 179 -6.91280 2.00000 180 -6.90079 2.00000 181 -6.89527 2.00000 182 -6.89230 2.00000 183 -6.88943 2.00000 184 -6.87724 2.00000 185 -6.87574 2.00000 186 -6.83854 2.00000 187 -6.83676 2.00000 188 -6.79669 2.00000 189 -6.78296 2.00000 190 -6.68668 2.00000 191 -6.67522 2.00000 192 -6.65236 2.00000 193 -6.62655 2.00000 194 -6.60999 2.00000 195 -6.59933 2.00000 196 -6.59726 2.00000 197 -6.56522 2.00000 198 -6.54570 2.00000 199 -6.49807 2.00000 200 -6.48432 2.00000 201 -6.38792 2.00000 202 -6.38018 2.00000 203 -6.37855 2.00000 204 -6.32774 2.00000 205 -5.97968 2.00000 206 -5.93559 2.00000 207 -5.76794 2.00000 208 -5.74582 2.00000 209 -5.73668 2.00000 210 -5.60355 2.00000 211 -5.16173 2.00000 212 -4.55703 2.00000 213 -4.43871 1.98913 214 -4.33446 0.01081 215 -4.28183 0.00006 216 -4.14494 0.00000 217 -4.04839 0.00000 218 -4.00619 0.00000 219 -3.82457 0.00000 220 -3.71908 0.00000 221 -3.63943 0.00000 222 -3.55388 0.00000 223 -3.04498 0.00000 224 -2.94416 0.00000 225 -2.39944 0.00000 226 -2.29868 0.00000 227 -2.22808 0.00000 228 -2.14528 0.00000 229 -1.91689 0.00000 230 -1.86996 0.00000 231 -1.60341 0.00000 232 -1.36152 0.00000 233 -1.11934 0.00000 234 -1.11330 0.00000 235 -0.53319 0.00000 236 -0.53312 0.00000 237 -0.26889 0.00000 238 -0.24748 0.00000 239 0.51736 0.00000 240 0.57673 0.00000 241 0.76797 0.00000 242 0.78375 0.00000 243 0.96459 0.00000 244 1.08567 0.00000 245 1.14970 0.00000 246 1.25786 0.00000 247 1.29193 0.00000 248 1.51715 0.00000 249 1.67443 0.00000 Total Charge: 0.000000 electrons Dipole Moment: [-0.49573279 -0.15787534 -0.15781963] Forces in eV/Ang: 0 Au -0.24530 -0.12473 -0.12471 1 Au -0.14079 0.01158 0.01174 2 Au 0.05942 -0.01805 0.02920 3 Au 0.07446 0.02221 -0.12464 4 Au 0.05948 0.02967 -0.01760 5 Au 0.07419 -0.12433 0.02275 6 Au -0.07416 -0.05239 0.05217 7 Au 0.07146 0.00633 0.03545 8 Au 0.11141 -0.06751 -0.08485 9 Au 0.07808 0.10684 0.01932 10 Au 0.10526 -0.11249 0.13816 11 Au -0.02000 0.04768 -0.07320 12 Au -0.00130 -0.00480 -0.03632 13 Au 0.00194 -0.10358 0.00062 14 Au -0.06034 0.07426 -0.06416 15 Au -0.07689 0.00648 0.24721 16 Au -0.10488 0.03912 0.08942 17 Au -0.01645 -0.00565 -0.02191 18 Au -0.07437 0.05226 -0.05272 19 Au 0.11185 -0.08520 -0.06748 20 Au 0.07283 0.03541 0.00576 21 Au 0.07740 0.01950 0.10563 22 Au -0.05965 -0.06390 0.07345 23 Au -0.07691 0.24361 0.00644 24 Au -0.10477 0.08920 0.03885 25 Au -0.01560 -0.02138 -0.00633 26 Au 0.10798 0.13797 -0.10977 27 Au -0.02045 -0.07298 0.04845 28 Au -0.00153 -0.03638 -0.00525 29 Au 0.00255 0.00031 -0.10436 30 Au 0.06691 -0.01483 -0.01428 31 Au -0.09315 -0.08480 -0.07074 32 Au -0.09213 -0.07068 -0.08632 33 Au -0.19964 -0.04766 -0.04926 34 Au 0.13279 0.01083 0.01115 35 Au 0.02895 0.05263 -0.01350 36 Au 0.02895 -0.01369 0.05295 37 Au -0.06500 0.05611 0.05707 38 C 3.01851 3.06901 3.06722 39 O -2.82818 -2.93145 -2.93167 Forces in eV/Ang: 0 Au -0.24530 -0.12473 -0.12471 1 Au -0.14079 0.01158 0.01174 2 Au 0.05942 -0.01805 0.02920 3 Au 0.07446 0.02221 -0.12464 4 Au 0.05948 0.02967 -0.01760 5 Au 0.07419 -0.12433 0.02275 6 Au -0.07416 -0.05239 0.05217 7 Au 0.07146 0.00633 0.03545 8 Au 0.11141 -0.06751 -0.08485 9 Au 0.07808 0.10684 0.01932 10 Au 0.10526 -0.11249 0.13816 11 Au -0.02000 0.04768 -0.07320 12 Au -0.00130 -0.00480 -0.03632 13 Au 0.00194 -0.10358 0.00062 14 Au -0.06034 0.07426 -0.06416 15 Au -0.07689 0.00648 0.24721 16 Au -0.10488 0.03912 0.08942 17 Au -0.01645 -0.00565 -0.02191 18 Au -0.07437 0.05226 -0.05272 19 Au 0.11185 -0.08520 -0.06748 20 Au 0.07283 0.03541 0.00576 21 Au 0.07740 0.01950 0.10563 22 Au -0.05965 -0.06390 0.07345 23 Au -0.07691 0.24361 0.00644 24 Au -0.10477 0.08920 0.03885 25 Au -0.01560 -0.02138 -0.00633 26 Au 0.10798 0.13797 -0.10977 27 Au -0.02045 -0.07298 0.04845 28 Au -0.00153 -0.03638 -0.00525 29 Au 0.00255 0.00031 -0.10436 30 Au 0.06691 -0.01483 -0.01428 31 Au -0.09315 -0.08480 -0.07074 32 Au -0.09213 -0.07068 -0.08632 33 Au -0.19964 -0.04766 -0.04926 34 Au 0.13279 0.01083 0.01115 35 Au 0.02895 0.05263 -0.01350 36 Au 0.02895 -0.01369 0.05295 37 Au -0.06500 0.05611 0.05707 38 C 3.01851 3.06901 3.06722 39 O -2.82818 -2.93145 -2.93167 Positions: 0 Au 11.0920 10.0615 10.0615 1 Au 7.0938 10.0397 10.0397 2 Au 9.0018 12.0262 10.0295 3 Au 9.0993 8.0248 10.0357 4 Au 9.0020 10.0296 12.0262 5 Au 9.0992 10.0358 8.0247 6 Au 8.9498 12.0227 14.0622 7 Au 9.1022 12.0793 5.9841 8 Au 9.0301 8.0028 14.0323 9 Au 9.1217 7.9620 5.9639 10 Au 13.1673 9.9912 12.0788 11 Au 13.1198 10.0150 7.9935 12 Au 5.0788 9.9779 12.0279 13 Au 5.1788 9.9769 8.0016 14 Au 11.0173 13.9970 10.0408 15 Au 11.1303 5.9884 9.9760 16 Au 6.9870 14.0960 10.0034 17 Au 7.1206 5.9628 10.0255 18 Au 8.9496 14.0623 12.0225 19 Au 9.0303 14.0324 8.0030 20 Au 9.1023 5.9841 12.0791 21 Au 9.1217 5.9638 7.9621 22 Au 11.0175 10.0409 13.9969 23 Au 11.1303 9.9775 5.9884 24 Au 6.9869 10.0035 14.0961 25 Au 7.1205 10.0255 5.9629 26 Au 13.1666 12.0794 9.9921 27 Au 13.1197 7.9935 10.0150 28 Au 5.0787 12.0280 9.9778 29 Au 5.1788 8.0017 9.9770 30 Au 11.1170 12.1674 12.1673 31 Au 11.2183 12.1428 7.9245 32 Au 11.2184 7.9246 12.1426 33 Au 11.2276 7.9007 7.9009 34 Au 6.8752 12.1784 12.1784 35 Au 6.8850 12.2369 7.7641 36 Au 6.8851 7.7641 12.2370 37 Au 6.9536 7.8470 7.8470 38 C 14.4644 11.6177 11.6177 39 O 15.2214 12.3450 12.3450 .------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | Au | | | Au Au | | | Au Au Au O | | | Au | | | Au AuAu Au Au C | | | AuAu Au Au Au | | | Au Au Au | | | Au | | | Au Au Au AuAu | | | AuAu Au Au Au | | | Au AuAu | | | Au | | | Au Au | | .--------------Au--------------------------------. | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / |/ / *------------------------------------------------* Unit Cell: Periodic Length Points Spacing ----------------------------------------- x-axis no 20.0000 112 0.1786 y-axis no 20.0000 112 0.1786 z-axis no 20.0000 112 0.1786 Using the PBE Exchange-Correlation Functional. Spin-Paired Calculation Au-setup: name : Gold id : b12133f335f6ca0d89c4b1ccaa844e9a Z : 79 valence: 11 core : 68 charge : 0.0 file : /home/camp/askhl/setups/Au.PBE.gz cutoffs: 1.32(comp), 2.33(filt), 2.81(core), lmax=2 valence states: energy radius 6s(1) -5.728 1.323 6p(0) -0.775 1.323 5d(10) -6.891 1.323 *s 21.484 1.323 *p 26.436 1.323 *d 20.321 1.323 C-setup: name : Carbon id : 4aa54d4b901d75f77cc0ea3eec22967b Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/camp/askhl/setups/C.PBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2) -13.751 0.635 2p(2) -5.284 0.635 *s 13.461 0.635 *p 21.927 0.635 *d 0.000 0.635 O-setup: name : Oxygen id : c7d727ddbf81696289a2bba6bb064aec Z : 8 valence: 6 core : 2 charge : 0.0 file : /home/camp/askhl/setups/O.PBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -23.961 0.741 2p(4) -9.029 0.741 *s 3.251 0.741 *p 18.182 0.741 *d 0.000 0.741 Total Charge: 0.000000 Fermi Temperature: 0.010000 Mode: lcao Eigen Solver: lcao (direct) Diagonalizer: Lapack Inverse Cholesky: Lapack Poisson Solver: GaussSeidel (Mehrstellen finite-difference stencil) Interpolation: 6th Order Reference Energy: -19633809.731714 Gamma Point Calculation Using Domain Decomposition: 2 x 2 x 1 1 k-point in the Irreducible Part of the Brillouin Zone (total: 1) Linear Mixing Parameter: 0.1 Pulay Mixing with 5 Old Densities Damping of Long Wave Oscillations: 100 Convergence Criteria: Total Energy Change per Atom: 0.001 eV / atom Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 250 Bands to Converge: Occupied States Only Number of Valence Electrons: 428 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 06:10:38 -78.67217 4 5 iter: 2 06:11:02 -2.8 -78.64891 4 4 iter: 3 06:11:23 -3.1 -78.64557 2 2 iter: 4 06:11:45 -3.1 -78.64296 3 3 iter: 5 06:12:08 -3.3 -78.64113 2 3 iter: 6 06:12:28 -3.6 -78.64074 2 2 iter: 7 06:12:49 -3.8 -78.64055 1 2 iter: 8 06:13:10 -4.0 -78.64070 2 2 ------------------------------------ Converged After 8 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -19633809.73171) ------------------------- Kinetic: -495.23872 Potential: +470.27943 External: +0.00000 XC: -54.92889 Entropy (-ST): -0.00301 Local: +1.24898 ------------------------- Free Energy: -78.64221 Zero Kelvin: -78.64070 Fermi Level: -4.39627272402 Band Eigenvalues Occupancy 0 -26.17154 2.00000 1 -14.72098 2.00000 2 -12.93884 2.00000 3 -11.78608 2.00000 4 -11.73084 2.00000 5 -11.72489 2.00000 6 -11.34895 2.00000 7 -11.08836 2.00000 8 -10.98996 2.00000 9 -10.93340 2.00000 10 -10.92656 2.00000 11 -10.85316 2.00000 12 -10.77613 2.00000 13 -10.72964 2.00000 14 -10.70694 2.00000 15 -10.68983 2.00000 16 -10.62854 2.00000 17 -10.50150 2.00000 18 -10.49755 2.00000 19 -10.46379 2.00000 20 -10.43802 2.00000 21 -10.40051 2.00000 22 -10.30110 2.00000 23 -10.29133 2.00000 24 -10.25314 2.00000 25 -10.18400 2.00000 26 -10.12655 2.00000 27 -10.10759 2.00000 28 -10.06340 2.00000 29 -10.05447 2.00000 30 -10.01157 2.00000 31 -9.99600 2.00000 32 -9.97655 2.00000 33 -9.97262 2.00000 34 -9.93243 2.00000 35 -9.92574 2.00000 36 -9.90925 2.00000 37 -9.90267 2.00000 38 -9.88733 2.00000 39 -9.87061 2.00000 40 -9.86676 2.00000 41 -9.83714 2.00000 42 -9.83452 2.00000 43 -9.80702 2.00000 44 -9.76344 2.00000 45 -9.73582 2.00000 46 -9.63976 2.00000 47 -9.61612 2.00000 48 -9.53291 2.00000 49 -9.52908 2.00000 50 -9.52479 2.00000 51 -9.47448 2.00000 52 -9.47438 2.00000 53 -9.44418 2.00000 54 -9.36692 2.00000 55 -9.27055 2.00000 56 -9.26820 2.00000 57 -9.25652 2.00000 58 -9.23702 2.00000 59 -9.20468 2.00000 60 -9.20066 2.00000 61 -9.18220 2.00000 62 -9.17254 2.00000 63 -9.15664 2.00000 64 -9.15175 2.00000 65 -9.13130 2.00000 66 -9.12234 2.00000 67 -9.11139 2.00000 68 -9.09251 2.00000 69 -9.08870 2.00000 70 -9.06092 2.00000 71 -9.05571 2.00000 72 -9.00700 2.00000 73 -9.00658 2.00000 74 -8.99983 2.00000 75 -8.97404 2.00000 76 -8.94851 2.00000 77 -8.93018 2.00000 78 -8.91359 2.00000 79 -8.87551 2.00000 80 -8.83505 2.00000 81 -8.83089 2.00000 82 -8.76007 2.00000 83 -8.74558 2.00000 84 -8.71334 2.00000 85 -8.70361 2.00000 86 -8.68801 2.00000 87 -8.67438 2.00000 88 -8.63131 2.00000 89 -8.59963 2.00000 90 -8.57823 2.00000 91 -8.53870 2.00000 92 -8.53624 2.00000 93 -8.45165 2.00000 94 -8.44865 2.00000 95 -8.43042 2.00000 96 -8.41222 2.00000 97 -8.38604 2.00000 98 -8.35595 2.00000 99 -8.32972 2.00000 100 -8.30987 2.00000 101 -8.29354 2.00000 102 -8.28873 2.00000 103 -8.26858 2.00000 104 -8.26145 2.00000 105 -8.25903 2.00000 106 -8.25290 2.00000 107 -8.23207 2.00000 108 -8.20534 2.00000 109 -8.18682 2.00000 110 -8.16195 2.00000 111 -8.14759 2.00000 112 -8.11912 2.00000 113 -8.11498 2.00000 114 -8.09307 2.00000 115 -8.07996 2.00000 116 -8.07527 2.00000 117 -8.05971 2.00000 118 -8.05629 2.00000 119 -8.01214 2.00000 120 -7.98329 2.00000 121 -7.97694 2.00000 122 -7.94677 2.00000 123 -7.94359 2.00000 124 -7.93844 2.00000 125 -7.73369 2.00000 126 -7.66224 2.00000 127 -7.63789 2.00000 128 -7.61042 2.00000 129 -7.60753 2.00000 130 -7.58806 2.00000 131 -7.57811 2.00000 132 -7.56117 2.00000 133 -7.54491 2.00000 134 -7.53460 2.00000 135 -7.51045 2.00000 136 -7.49093 2.00000 137 -7.47772 2.00000 138 -7.46265 2.00000 139 -7.43772 2.00000 140 -7.42082 2.00000 141 -7.41532 2.00000 142 -7.35958 2.00000 143 -7.34078 2.00000 144 -7.32924 2.00000 145 -7.31316 2.00000 146 -7.30963 2.00000 147 -7.28308 2.00000 148 -7.27956 2.00000 149 -7.27489 2.00000 150 -7.23273 2.00000 151 -7.21786 2.00000 152 -7.18986 2.00000 153 -7.18750 2.00000 154 -7.18669 2.00000 155 -7.18096 2.00000 156 -7.14138 2.00000 157 -7.13550 2.00000 158 -7.08130 2.00000 159 -7.07111 2.00000 160 -7.05221 2.00000 161 -7.03844 2.00000 162 -7.02654 2.00000 163 -7.02310 2.00000 164 -7.02098 2.00000 165 -7.00802 2.00000 166 -6.98677 2.00000 167 -6.98393 2.00000 168 -6.97913 2.00000 169 -6.97045 2.00000 170 -6.96519 2.00000 171 -6.96053 2.00000 172 -6.95964 2.00000 173 -6.95706 2.00000 174 -6.94119 2.00000 175 -6.93533 2.00000 176 -6.93165 2.00000 177 -6.92251 2.00000 178 -6.91859 2.00000 179 -6.91538 2.00000 180 -6.90827 2.00000 181 -6.88828 2.00000 182 -6.88686 2.00000 183 -6.87895 2.00000 184 -6.87450 2.00000 185 -6.86890 2.00000 186 -6.83837 2.00000 187 -6.82949 2.00000 188 -6.80644 2.00000 189 -6.76996 2.00000 190 -6.70654 2.00000 191 -6.66260 2.00000 192 -6.66235 2.00000 193 -6.63347 2.00000 194 -6.60608 2.00000 195 -6.59937 2.00000 196 -6.58854 2.00000 197 -6.57262 2.00000 198 -6.55220 2.00000 199 -6.49921 2.00000 200 -6.48942 2.00000 201 -6.39531 2.00000 202 -6.39529 2.00000 203 -6.38514 2.00000 204 -6.33425 2.00000 205 -5.96908 2.00000 206 -5.90663 2.00000 207 -5.76372 2.00000 208 -5.75963 2.00000 209 -5.75538 2.00000 210 -5.58056 2.00000 211 -5.16688 2.00000 212 -4.57533 2.00000 213 -4.43860 1.97139 214 -4.35387 0.02840 215 -4.30449 0.00021 216 -4.13227 0.00000 217 -4.06197 0.00000 218 -4.01735 0.00000 219 -3.80232 0.00000 220 -3.73511 0.00000 221 -3.65748 0.00000 222 -3.55703 0.00000 223 -3.04882 0.00000 224 -2.96321 0.00000 225 -2.41312 0.00000 226 -2.32598 0.00000 227 -2.23511 0.00000 228 -2.15820 0.00000 229 -1.94031 0.00000 230 -1.87191 0.00000 231 -1.62345 0.00000 232 -1.36791 0.00000 233 -1.11356 0.00000 234 -1.09731 0.00000 235 -0.54483 0.00000 236 -0.54368 0.00000 237 -0.28214 0.00000 238 -0.26005 0.00000 239 0.52797 0.00000 240 0.56321 0.00000 241 0.77866 0.00000 242 0.79731 0.00000 243 0.99662 0.00000 244 1.07549 0.00000 245 1.16280 0.00000 246 1.24825 0.00000 247 1.26287 0.00000 248 1.49392 0.00000 249 1.68406 0.00000 Total Charge: -0.000000 electrons Dipole Moment: [-0.52464798 -0.1651471 -0.16520825] Forces in eV/Ang: 0 Au -0.27221 -0.25802 -0.25943 1 Au 0.14182 0.00601 0.00590 2 Au -0.02252 0.04131 -0.04718 3 Au 0.16220 -0.09070 -0.22435 4 Au -0.02375 -0.04800 0.04125 5 Au 0.16350 -0.22551 -0.09002 6 Au 0.13191 0.13981 0.05011 7 Au 0.06311 -0.27246 -0.02982 8 Au 0.04215 0.11002 0.01823 9 Au -0.14102 0.16717 0.19448 10 Au 0.00236 -0.20848 0.18065 11 Au -0.00935 -0.00711 0.11474 12 Au -0.00022 0.02468 0.01517 13 Au -0.24139 0.27987 0.00303 14 Au -0.01376 -0.08186 -0.00077 15 Au -0.27549 0.07164 0.26469 16 Au -0.04370 -0.05758 -0.12434 17 Au 0.28323 -0.08016 0.02930 18 Au 0.13253 0.05004 0.14052 19 Au 0.03985 0.01794 0.10847 20 Au 0.06462 -0.02930 -0.27378 21 Au -0.14375 0.19379 0.16456 22 Au -0.01369 -0.00168 -0.08238 23 Au -0.27588 0.25696 0.07344 24 Au -0.04257 -0.12363 -0.05792 25 Au 0.28385 0.02947 -0.08220 26 Au 0.00275 0.17893 -0.21254 27 Au -0.00800 0.11296 -0.00877 28 Au 0.00001 0.01464 0.02469 29 Au -0.24035 0.00172 0.27957 30 Au -0.03784 0.03907 0.03923 31 Au -0.03658 -0.12253 -0.02795 32 Au -0.03861 -0.03017 -0.12281 33 Au -0.10925 0.06839 0.06117 34 Au -0.17688 -0.07283 -0.07289 35 Au -0.09985 -0.01593 0.06940 36 Au -0.10092 0.06914 -0.01796 37 Au 0.55533 -0.27229 -0.27076 38 C 3.46197 3.40566 3.40722 39 O -3.23377 -3.30683 -3.30659 Forces in eV/Ang: 0 Au -0.27221 -0.25802 -0.25943 1 Au 0.14182 0.00601 0.00590 2 Au -0.02252 0.04131 -0.04718 3 Au 0.16220 -0.09070 -0.22435 4 Au -0.02375 -0.04800 0.04125 5 Au 0.16350 -0.22551 -0.09002 6 Au 0.13191 0.13981 0.05011 7 Au 0.06311 -0.27246 -0.02982 8 Au 0.04215 0.11002 0.01823 9 Au -0.14102 0.16717 0.19448 10 Au 0.00236 -0.20848 0.18065 11 Au -0.00935 -0.00711 0.11474 12 Au -0.00022 0.02468 0.01517 13 Au -0.24139 0.27987 0.00303 14 Au -0.01376 -0.08186 -0.00077 15 Au -0.27549 0.07164 0.26469 16 Au -0.04370 -0.05758 -0.12434 17 Au 0.28323 -0.08016 0.02930 18 Au 0.13253 0.05004 0.14052 19 Au 0.03985 0.01794 0.10847 20 Au 0.06462 -0.02930 -0.27378 21 Au -0.14375 0.19379 0.16456 22 Au -0.01369 -0.00168 -0.08238 23 Au -0.27588 0.25696 0.07344 24 Au -0.04257 -0.12363 -0.05792 25 Au 0.28385 0.02947 -0.08220 26 Au 0.00275 0.17893 -0.21254 27 Au -0.00800 0.11296 -0.00877 28 Au 0.00001 0.01464 0.02469 29 Au -0.24035 0.00172 0.27957 30 Au -0.03784 0.03907 0.03923 31 Au -0.03658 -0.12253 -0.02795 32 Au -0.03861 -0.03017 -0.12281 33 Au -0.10925 0.06839 0.06117 34 Au -0.17688 -0.07283 -0.07289 35 Au -0.09985 -0.01593 0.06940 36 Au -0.10092 0.06914 -0.01796 37 Au 0.55533 -0.27229 -0.27076 38 C 3.46197 3.40566 3.40722 39 O -3.23377 -3.30683 -3.30659 Positions: 0 Au 11.0832 10.0601 10.0602 1 Au 7.1141 10.0228 10.0227 2 Au 8.9857 12.0267 10.0287 3 Au 9.1214 8.0212 10.0218 4 Au 8.9856 10.0287 12.0267 5 Au 9.1215 10.0218 8.0211 6 Au 8.9652 12.0573 14.0632 7 Au 9.1110 12.0469 5.9840 8 Au 9.0318 8.0062 14.0335 9 Au 9.1131 7.9571 5.9730 10 Au 13.1546 10.0023 12.0929 11 Au 13.1299 10.0212 8.0136 12 Au 5.0856 9.9967 12.0441 13 Au 5.1807 9.9715 7.9997 14 Au 11.0123 13.9706 10.0537 15 Au 11.1221 5.9980 9.9657 16 Au 7.0039 14.0907 9.9876 17 Au 7.1460 5.9614 10.0268 18 Au 8.9653 14.0632 12.0574 19 Au 9.0318 14.0335 8.0061 20 Au 9.1109 5.9841 12.0470 21 Au 9.1131 5.9730 7.9572 22 Au 11.0122 10.0537 13.9707 23 Au 11.1221 9.9665 5.9981 24 Au 7.0036 9.9878 14.0908 25 Au 7.1476 10.0268 5.9614 26 Au 13.1544 12.0929 10.0020 27 Au 13.1299 8.0137 10.0212 28 Au 5.0856 12.0441 9.9967 29 Au 5.1806 7.9999 9.9718 30 Au 11.1073 12.1747 12.1747 31 Au 11.2256 12.1388 7.9258 32 Au 11.2256 7.9258 12.1388 33 Au 11.2547 7.9138 7.9138 34 Au 6.8409 12.1916 12.1916 35 Au 6.8767 12.2284 7.7654 36 Au 6.8767 7.7655 12.2283 37 Au 6.9655 7.8439 7.8439 38 C 14.4805 11.5918 11.5918 39 O 15.2499 12.3251 12.3251 .------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | Au | | | Au Au | | | Au AuAu O | | | Au | | | Au AuAu Au Au C | | | AuAu Au Au Au | | | Au Au Au | | | Au | | | Au Au Au AuAu | | | AuAu Au Au Au | | | Au AuAu | | | Au | | | Au Au | | .--------------Au--------------------------------. | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / |/ / *------------------------------------------------* Unit Cell: Periodic Length Points Spacing ----------------------------------------- x-axis no 20.0000 112 0.1786 y-axis no 20.0000 112 0.1786 z-axis no 20.0000 112 0.1786 Using the PBE Exchange-Correlation Functional. Spin-Paired Calculation Au-setup: name : Gold id : b12133f335f6ca0d89c4b1ccaa844e9a Z : 79 valence: 11 core : 68 charge : 0.0 file : /home/camp/askhl/setups/Au.PBE.gz cutoffs: 1.32(comp), 2.33(filt), 2.81(core), lmax=2 valence states: energy radius 6s(1) -5.728 1.323 6p(0) -0.775 1.323 5d(10) -6.891 1.323 *s 21.484 1.323 *p 26.436 1.323 *d 20.321 1.323 C-setup: name : Carbon id : 4aa54d4b901d75f77cc0ea3eec22967b Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/camp/askhl/setups/C.PBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2) -13.751 0.635 2p(2) -5.284 0.635 *s 13.461 0.635 *p 21.927 0.635 *d 0.000 0.635 O-setup: name : Oxygen id : c7d727ddbf81696289a2bba6bb064aec Z : 8 valence: 6 core : 2 charge : 0.0 file : /home/camp/askhl/setups/O.PBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -23.961 0.741 2p(4) -9.029 0.741 *s 3.251 0.741 *p 18.182 0.741 *d 0.000 0.741 Total Charge: 0.000000 Fermi Temperature: 0.010000 Mode: lcao Eigen Solver: lcao (direct) Diagonalizer: Lapack Inverse Cholesky: Lapack Poisson Solver: GaussSeidel (Mehrstellen finite-difference stencil) Interpolation: 6th Order Reference Energy: -19633809.731714 Gamma Point Calculation Using Domain Decomposition: 2 x 2 x 1 1 k-point in the Irreducible Part of the Brillouin Zone (total: 1) Linear Mixing Parameter: 0.1 Pulay Mixing with 5 Old Densities Damping of Long Wave Oscillations: 100 Convergence Criteria: Total Energy Change per Atom: 0.001 eV / atom Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 250 Bands to Converge: Occupied States Only Number of Valence Electrons: 428 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 06:14:05 -78.62307 3 5 iter: 2 06:14:28 -2.8 -78.59701 4 4 iter: 3 06:14:50 -3.1 -78.59270 2 3 iter: 4 06:15:12 -3.2 -78.59023 2 3 iter: 5 06:15:34 -3.4 -78.58975 2 3 iter: 6 06:15:55 -3.7 -78.59084 2 2 iter: 7 06:16:15 -3.8 -78.59055 2 2 iter: 8 06:16:35 -4.1 -78.58947 2 2 ------------------------------------ Converged After 8 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -19633809.73171) ------------------------- Kinetic: -491.59644 Potential: +467.06811 External: +0.00000 XC: -55.35252 Entropy (-ST): -0.00179 Local: +1.29228 ------------------------- Free Energy: -78.59036 Zero Kelvin: -78.58947 Fermi Level: -4.40301330637 Band Eigenvalues Occupancy 0 -25.91783 2.00000 1 -14.70617 2.00000 2 -12.96238 2.00000 3 -11.78842 2.00000 4 -11.76901 2.00000 5 -11.74810 2.00000 6 -11.27306 2.00000 7 -11.07969 2.00000 8 -11.01288 2.00000 9 -10.96344 2.00000 10 -10.94482 2.00000 11 -10.86062 2.00000 12 -10.79453 2.00000 13 -10.73939 2.00000 14 -10.73880 2.00000 15 -10.71213 2.00000 16 -10.66007 2.00000 17 -10.51275 2.00000 18 -10.51262 2.00000 19 -10.48499 2.00000 20 -10.44506 2.00000 21 -10.39585 2.00000 22 -10.31890 2.00000 23 -10.30423 2.00000 24 -10.25586 2.00000 25 -10.20111 2.00000 26 -10.12906 2.00000 27 -10.12101 2.00000 28 -10.09676 2.00000 29 -10.07743 2.00000 30 -10.01357 2.00000 31 -10.00939 2.00000 32 -9.99871 2.00000 33 -9.98653 2.00000 34 -9.95310 2.00000 35 -9.94372 2.00000 36 -9.92455 2.00000 37 -9.92290 2.00000 38 -9.89729 2.00000 39 -9.89542 2.00000 40 -9.88660 2.00000 41 -9.87737 2.00000 42 -9.84018 2.00000 43 -9.81982 2.00000 44 -9.79998 2.00000 45 -9.75460 2.00000 46 -9.67801 2.00000 47 -9.62239 2.00000 48 -9.55950 2.00000 49 -9.55307 2.00000 50 -9.54009 2.00000 51 -9.50625 2.00000 52 -9.50437 2.00000 53 -9.44659 2.00000 54 -9.39314 2.00000 55 -9.29179 2.00000 56 -9.28786 2.00000 57 -9.28278 2.00000 58 -9.25876 2.00000 59 -9.23214 2.00000 60 -9.22976 2.00000 61 -9.19560 2.00000 62 -9.19302 2.00000 63 -9.17809 2.00000 64 -9.17040 2.00000 65 -9.16022 2.00000 66 -9.14851 2.00000 67 -9.11667 2.00000 68 -9.11638 2.00000 69 -9.10079 2.00000 70 -9.07983 2.00000 71 -9.06755 2.00000 72 -9.02995 2.00000 73 -9.02824 2.00000 74 -9.02015 2.00000 75 -9.00631 2.00000 76 -8.95813 2.00000 77 -8.95236 2.00000 78 -8.90159 2.00000 79 -8.90082 2.00000 80 -8.85935 2.00000 81 -8.85651 2.00000 82 -8.76591 2.00000 83 -8.75052 2.00000 84 -8.73392 2.00000 85 -8.72576 2.00000 86 -8.70476 2.00000 87 -8.70128 2.00000 88 -8.65762 2.00000 89 -8.61678 2.00000 90 -8.60387 2.00000 91 -8.56309 2.00000 92 -8.54845 2.00000 93 -8.46386 2.00000 94 -8.45931 2.00000 95 -8.44944 2.00000 96 -8.40732 2.00000 97 -8.39696 2.00000 98 -8.38421 2.00000 99 -8.34282 2.00000 100 -8.33926 2.00000 101 -8.30533 2.00000 102 -8.29883 2.00000 103 -8.29485 2.00000 104 -8.27562 2.00000 105 -8.25871 2.00000 106 -8.24733 2.00000 107 -8.22469 2.00000 108 -8.21957 2.00000 109 -8.20634 2.00000 110 -8.17592 2.00000 111 -8.14699 2.00000 112 -8.12537 2.00000 113 -8.11502 2.00000 114 -8.11050 2.00000 115 -8.09540 2.00000 116 -8.07538 2.00000 117 -8.06929 2.00000 118 -8.05573 2.00000 119 -8.02989 2.00000 120 -7.99388 2.00000 121 -7.98334 2.00000 122 -7.96071 2.00000 123 -7.95309 2.00000 124 -7.94690 2.00000 125 -7.74622 2.00000 126 -7.66374 2.00000 127 -7.63289 2.00000 128 -7.62884 2.00000 129 -7.61703 2.00000 130 -7.60179 2.00000 131 -7.59913 2.00000 132 -7.56360 2.00000 133 -7.56336 2.00000 134 -7.54332 2.00000 135 -7.51993 2.00000 136 -7.50088 2.00000 137 -7.49826 2.00000 138 -7.47380 2.00000 139 -7.45362 2.00000 140 -7.44350 2.00000 141 -7.42042 2.00000 142 -7.37165 2.00000 143 -7.34796 2.00000 144 -7.33658 2.00000 145 -7.32779 2.00000 146 -7.31244 2.00000 147 -7.29604 2.00000 148 -7.28641 2.00000 149 -7.28132 2.00000 150 -7.25256 2.00000 151 -7.22554 2.00000 152 -7.21638 2.00000 153 -7.20176 2.00000 154 -7.19477 2.00000 155 -7.18240 2.00000 156 -7.14704 2.00000 157 -7.14118 2.00000 158 -7.08912 2.00000 159 -7.08499 2.00000 160 -7.06498 2.00000 161 -7.04923 2.00000 162 -7.03789 2.00000 163 -7.03368 2.00000 164 -7.02727 2.00000 165 -7.02082 2.00000 166 -6.99780 2.00000 167 -6.99388 2.00000 168 -6.98358 2.00000 169 -6.98341 2.00000 170 -6.97880 2.00000 171 -6.97560 2.00000 172 -6.96938 2.00000 173 -6.96856 2.00000 174 -6.94845 2.00000 175 -6.94708 2.00000 176 -6.94296 2.00000 177 -6.93554 2.00000 178 -6.92970 2.00000 179 -6.92306 2.00000 180 -6.91394 2.00000 181 -6.90519 2.00000 182 -6.90063 2.00000 183 -6.89892 2.00000 184 -6.88673 2.00000 185 -6.88158 2.00000 186 -6.84971 2.00000 187 -6.84577 2.00000 188 -6.80746 2.00000 189 -6.79008 2.00000 190 -6.70056 2.00000 191 -6.68577 2.00000 192 -6.66423 2.00000 193 -6.63125 2.00000 194 -6.61524 2.00000 195 -6.60839 2.00000 196 -6.60822 2.00000 197 -6.57753 2.00000 198 -6.55446 2.00000 199 -6.51240 2.00000 200 -6.49807 2.00000 201 -6.39858 2.00000 202 -6.39513 2.00000 203 -6.39450 2.00000 204 -6.34288 2.00000 205 -5.97484 2.00000 206 -5.93582 2.00000 207 -5.77572 2.00000 208 -5.75635 2.00000 209 -5.75293 2.00000 210 -5.60299 2.00000 211 -5.18417 2.00000 212 -4.57187 2.00000 213 -4.45175 1.98482 214 -4.35426 0.01515 215 -4.29063 0.00003 216 -4.14626 0.00000 217 -4.05651 0.00000 218 -4.01918 0.00000 219 -3.82956 0.00000 220 -3.73814 0.00000 221 -3.65452 0.00000 222 -3.57253 0.00000 223 -3.06743 0.00000 224 -2.97773 0.00000 225 -2.41021 0.00000 226 -2.33831 0.00000 227 -2.25314 0.00000 228 -2.15150 0.00000 229 -1.93603 0.00000 230 -1.86645 0.00000 231 -1.61386 0.00000 232 -1.36055 0.00000 233 -1.12758 0.00000 234 -1.11618 0.00000 235 -0.55375 0.00000 236 -0.54759 0.00000 237 -0.29049 0.00000 238 -0.25600 0.00000 239 0.50988 0.00000 240 0.56607 0.00000 241 0.77220 0.00000 242 0.77475 0.00000 243 0.95203 0.00000 244 1.07531 0.00000 245 1.14242 0.00000 246 1.23939 0.00000 247 1.27660 0.00000 248 1.51148 0.00000 249 1.66349 0.00000 Total Charge: 0.000000 electrons Dipole Moment: [-0.57951721 -0.17676999 -0.17654561] Forces in eV/Ang: 0 Au -0.20885 -0.12979 -0.12999 1 Au -0.15016 0.06373 0.06341 2 Au 0.03021 0.01601 0.02315 3 Au 0.05535 -0.01807 -0.14187 4 Au 0.03000 0.02346 0.01681 5 Au 0.05739 -0.14167 -0.01431 6 Au -0.06677 -0.06482 0.05342 7 Au 0.05164 -0.03312 0.02840 8 Au 0.07356 -0.01592 -0.08612 9 Au 0.00071 0.12642 0.09114 10 Au 0.10628 -0.18810 0.10605 11 Au 0.02005 0.06388 0.02958 12 Au 0.00976 -0.08851 -0.14068 13 Au -0.18521 0.31168 0.03075 14 Au -0.06119 0.07505 -0.06612 15 Au -0.11249 -0.02786 0.25346 16 Au -0.02797 0.01051 0.03103 17 Au 0.11450 -0.06657 -0.00283 18 Au -0.06700 0.05354 -0.06529 19 Au 0.07483 -0.08614 -0.01630 20 Au 0.05007 0.02872 -0.03724 21 Au -0.00194 0.09167 0.12793 22 Au -0.06040 -0.06582 0.07423 23 Au -0.11245 0.24987 -0.02804 24 Au -0.02706 0.02985 0.01001 25 Au 0.10594 -0.00344 -0.06747 26 Au 0.10922 0.10554 -0.18527 27 Au 0.01959 0.02947 0.06445 28 Au 0.00993 -0.14095 -0.08928 29 Au -0.18700 0.03187 0.30957 30 Au 0.06576 -0.01241 -0.01193 31 Au -0.09694 -0.07912 -0.06456 32 Au -0.09592 -0.06456 -0.08072 33 Au -0.24069 -0.07126 -0.07261 34 Au 0.13499 0.00663 0.00654 35 Au -0.01102 0.00773 0.02833 36 Au -0.01022 0.02816 0.00897 37 Au 0.38164 -0.20691 -0.20578 38 C 3.79091 3.75384 3.75198 39 O -3.57513 -3.60010 -3.60031 Forces in eV/Ang: 0 Au -0.20885 -0.12979 -0.12999 1 Au -0.15016 0.06373 0.06341 2 Au 0.03021 0.01601 0.02315 3 Au 0.05535 -0.01807 -0.14187 4 Au 0.03000 0.02346 0.01681 5 Au 0.05739 -0.14167 -0.01431 6 Au -0.06677 -0.06482 0.05342 7 Au 0.05164 -0.03312 0.02840 8 Au 0.07356 -0.01592 -0.08612 9 Au 0.00071 0.12642 0.09114 10 Au 0.10628 -0.18810 0.10605 11 Au 0.02005 0.06388 0.02958 12 Au 0.00976 -0.08851 -0.14068 13 Au -0.18521 0.31168 0.03075 14 Au -0.06119 0.07505 -0.06612 15 Au -0.11249 -0.02786 0.25346 16 Au -0.02797 0.01051 0.03103 17 Au 0.11450 -0.06657 -0.00283 18 Au -0.06700 0.05354 -0.06529 19 Au 0.07483 -0.08614 -0.01630 20 Au 0.05007 0.02872 -0.03724 21 Au -0.00194 0.09167 0.12793 22 Au -0.06040 -0.06582 0.07423 23 Au -0.11245 0.24987 -0.02804 24 Au -0.02706 0.02985 0.01001 25 Au 0.10594 -0.00344 -0.06747 26 Au 0.10922 0.10554 -0.18527 27 Au 0.01959 0.02947 0.06445 28 Au 0.00993 -0.14095 -0.08928 29 Au -0.18700 0.03187 0.30957 30 Au 0.06576 -0.01241 -0.01193 31 Au -0.09694 -0.07912 -0.06456 32 Au -0.09592 -0.06456 -0.08072 33 Au -0.24069 -0.07126 -0.07261 34 Au 0.13499 0.00663 0.00654 35 Au -0.01102 0.00773 0.02833 36 Au -0.01022 0.02816 0.00897 37 Au 0.38164 -0.20691 -0.20578 38 C 3.79091 3.75384 3.75198 39 O -3.57513 -3.60010 -3.60031 Positions: 0 Au 11.0935 10.0612 10.0613 1 Au 7.0895 10.0436 10.0436 2 Au 9.0050 12.0263 10.0297 3 Au 9.0951 8.0255 10.0385 4 Au 9.0052 10.0298 12.0264 5 Au 9.0949 10.0386 8.0253 6 Au 8.9487 12.0209 14.0625 7 Au 9.1007 12.0852 5.9843 8 Au 9.0304 8.0025 14.0322 9 Au 9.1241 7.9636 5.9626 10 Au 13.1699 9.9881 12.0751 11 Au 13.1172 10.0135 7.9885 12 Au 5.0775 9.9738 12.0244 13 Au 5.1792 9.9756 8.0009 14 Au 11.0178 14.0023 10.0383 15 Au 11.1320 5.9865 9.9793 16 Au 6.9827 14.0977 10.0075 17 Au 7.1156 5.9630 10.0253 18 Au 8.9487 14.0626 12.0211 19 Au 9.0306 14.0324 8.0027 20 Au 9.1009 5.9843 12.0849 21 Au 9.1242 5.9626 7.9637 22 Au 11.0180 10.0384 14.0021 23 Au 11.1320 9.9809 5.9865 24 Au 6.9826 10.0076 14.0977 25 Au 7.1153 10.0252 5.9632 26 Au 13.1691 12.0757 9.9893 27 Au 13.1172 7.9884 10.0135 28 Au 5.0774 12.0245 9.9737 29 Au 5.1793 8.0010 9.9757 30 Au 11.1196 12.1655 12.1654 31 Au 11.2171 12.1435 7.9242 32 Au 11.2173 7.9242 12.1433 33 Au 11.2214 7.8980 7.8982 34 Au 6.8761 12.1781 12.1781 35 Au 6.8869 12.2393 7.7636 36 Au 6.8870 7.7636 12.2394 37 Au 6.9508 7.8475 7.8475 38 C 14.4967 11.5659 11.5659 39 O 15.2783 12.3053 12.3053 .------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | Au | | | Au Au | | | Au Au Au O | | | Au | | | Au AuAu Au Au C | | | AuAu Au Au Au | | | Au Au Au | | | Au | | | Au Au Au AuAu | | | AuAu Au Au Au | | | Au AuAu | | | Au | | | Au Au | | .--------------Au--------------------------------. | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / |/ / *------------------------------------------------* Unit Cell: Periodic Length Points Spacing ----------------------------------------- x-axis no 20.0000 112 0.1786 y-axis no 20.0000 112 0.1786 z-axis no 20.0000 112 0.1786 Using the PBE Exchange-Correlation Functional. Spin-Paired Calculation Au-setup: name : Gold id : b12133f335f6ca0d89c4b1ccaa844e9a Z : 79 valence: 11 core : 68 charge : 0.0 file : /home/camp/askhl/setups/Au.PBE.gz cutoffs: 1.32(comp), 2.33(filt), 2.81(core), lmax=2 valence states: energy radius 6s(1) -5.728 1.323 6p(0) -0.775 1.323 5d(10) -6.891 1.323 *s 21.484 1.323 *p 26.436 1.323 *d 20.321 1.323 C-setup: name : Carbon id : 4aa54d4b901d75f77cc0ea3eec22967b Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/camp/askhl/setups/C.PBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2) -13.751 0.635 2p(2) -5.284 0.635 *s 13.461 0.635 *p 21.927 0.635 *d 0.000 0.635 O-setup: name : Oxygen id : c7d727ddbf81696289a2bba6bb064aec Z : 8 valence: 6 core : 2 charge : 0.0 file : /home/camp/askhl/setups/O.PBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -23.961 0.741 2p(4) -9.029 0.741 *s 3.251 0.741 *p 18.182 0.741 *d 0.000 0.741 Total Charge: 0.000000 Fermi Temperature: 0.010000 Mode: lcao Eigen Solver: lcao (direct) Diagonalizer: Lapack Inverse Cholesky: Lapack Poisson Solver: GaussSeidel (Mehrstellen finite-difference stencil) Interpolation: 6th Order Reference Energy: -19633809.731714 Gamma Point Calculation Using Domain Decomposition: 2 x 2 x 1 1 k-point in the Irreducible Part of the Brillouin Zone (total: 1) Linear Mixing Parameter: 0.1 Pulay Mixing with 5 Old Densities Damping of Long Wave Oscillations: 100 Convergence Criteria: Total Energy Change per Atom: 0.001 eV / atom Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 250 Bands to Converge: Occupied States Only Number of Valence Electrons: 428 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 06:17:31 -78.46981 4 5 iter: 2 06:17:55 -2.8 -78.44771 4 4 iter: 3 06:18:16 -3.1 -78.44490 2 2 iter: 4 06:18:39 -3.2 -78.44308 3 3 iter: 5 06:19:01 -3.3 -78.44158 2 3 iter: 6 06:19:22 -3.6 -78.44103 2 2 iter: 7 06:19:43 -3.8 -78.44079 2 2 iter: 8 06:20:04 -4.1 -78.44093 2 2 ------------------------------------ Converged After 8 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -19633809.73171) ------------------------- Kinetic: -498.20208 Potential: +472.84526 External: +0.00000 XC: -54.33607 Entropy (-ST): -0.00331 Local: +1.25361 ------------------------- Free Energy: -78.44258 Zero Kelvin: -78.44093 Fermi Level: -4.40598468016 Band Eigenvalues Occupancy 0 -25.69162 2.00000 1 -14.73816 2.00000 2 -12.94477 2.00000 3 -11.78148 2.00000 4 -11.73855 2.00000 5 -11.72581 2.00000 6 -11.22013 2.00000 7 -11.04037 2.00000 8 -10.99756 2.00000 9 -10.93258 2.00000 10 -10.93106 2.00000 11 -10.86364 2.00000 12 -10.78123 2.00000 13 -10.73787 2.00000 14 -10.71189 2.00000 15 -10.69573 2.00000 16 -10.63134 2.00000 17 -10.50329 2.00000 18 -10.49838 2.00000 19 -10.45860 2.00000 20 -10.43185 2.00000 21 -10.37840 2.00000 22 -10.30813 2.00000 23 -10.28244 2.00000 24 -10.23371 2.00000 25 -10.19544 2.00000 26 -10.12238 2.00000 27 -10.10684 2.00000 28 -10.06809 2.00000 29 -10.05875 2.00000 30 -10.01508 2.00000 31 -9.99966 2.00000 32 -9.98426 2.00000 33 -9.97280 2.00000 34 -9.93721 2.00000 35 -9.93032 2.00000 36 -9.91466 2.00000 37 -9.90022 2.00000 38 -9.89075 2.00000 39 -9.87720 2.00000 40 -9.87062 2.00000 41 -9.83806 2.00000 42 -9.82695 2.00000 43 -9.80864 2.00000 44 -9.76709 2.00000 45 -9.74359 2.00000 46 -9.64090 2.00000 47 -9.59972 2.00000 48 -9.54039 2.00000 49 -9.53753 2.00000 50 -9.53088 2.00000 51 -9.47681 2.00000 52 -9.46839 2.00000 53 -9.42516 2.00000 54 -9.37197 2.00000 55 -9.27989 2.00000 56 -9.27304 2.00000 57 -9.25997 2.00000 58 -9.24688 2.00000 59 -9.21191 2.00000 60 -9.20632 2.00000 61 -9.18723 2.00000 62 -9.17708 2.00000 63 -9.15676 2.00000 64 -9.15081 2.00000 65 -9.13864 2.00000 66 -9.12466 2.00000 67 -9.12318 2.00000 68 -9.08864 2.00000 69 -9.08407 2.00000 70 -9.06699 2.00000 71 -9.06312 2.00000 72 -9.01511 2.00000 73 -9.01158 2.00000 74 -9.00592 2.00000 75 -8.97544 2.00000 76 -8.94031 2.00000 77 -8.92805 2.00000 78 -8.91285 2.00000 79 -8.87868 2.00000 80 -8.83801 2.00000 81 -8.83657 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0.04027 0.04228 13 Au -0.25126 0.28926 -0.00200 14 Au -0.00613 -0.12022 0.01061 15 Au -0.30576 0.08671 0.25985 16 Au -0.02812 -0.07662 -0.14357 17 Au 0.30938 -0.08740 0.03554 18 Au 0.15153 0.04625 0.14579 19 Au 0.02880 0.03803 0.13590 20 Au 0.06096 -0.04025 -0.31186 21 Au -0.16859 0.20327 0.17299 22 Au -0.00581 0.00918 -0.12048 23 Au -0.30600 0.25142 0.08895 24 Au -0.02826 -0.14370 -0.07666 25 Au 0.31138 0.03586 -0.08958 26 Au -0.00158 0.20272 -0.24567 27 Au -0.01046 0.12662 -0.03017 28 Au -0.00479 0.04168 0.04040 29 Au -0.24962 -0.00385 0.28921 30 Au -0.04029 0.04178 0.04205 31 Au -0.03140 -0.11846 -0.02154 32 Au -0.03404 -0.02423 -0.11845 33 Au -0.07714 0.09789 0.08963 34 Au -0.19710 -0.08174 -0.08241 35 Au -0.11716 -0.02376 0.07801 36 Au -0.11869 0.07775 -0.02648 37 Au 0.59316 -0.28638 -0.28479 38 C 4.11133 4.03165 4.03351 39 O -3.88771 -3.86870 -3.86832 Forces in eV/Ang: 0 Au -0.28547 -0.27364 -0.27539 1 Au 0.20517 -0.00365 -0.00374 2 Au -0.04640 0.05304 -0.04172 3 Au 0.17527 -0.09952 -0.24680 4 Au -0.04783 -0.04358 0.05176 5 Au 0.17653 -0.24825 -0.09939 6 Au 0.15199 0.14693 0.04732 7 Au 0.05897 -0.31081 -0.04075 8 Au 0.03183 0.13763 0.03844 9 Au -0.16575 0.17617 0.20421 10 Au -0.00141 -0.24072 0.20420 11 Au -0.01219 -0.02801 0.12869 12 Au -0.00502 0.04027 0.04228 13 Au -0.25126 0.28926 -0.00200 14 Au -0.00613 -0.12022 0.01061 15 Au -0.30576 0.08671 0.25985 16 Au -0.02812 -0.07662 -0.14357 17 Au 0.30938 -0.08740 0.03554 18 Au 0.15153 0.04625 0.14579 19 Au 0.02880 0.03803 0.13590 20 Au 0.06096 -0.04025 -0.31186 21 Au -0.16859 0.20327 0.17299 22 Au -0.00581 0.00918 -0.12048 23 Au -0.30600 0.25142 0.08895 24 Au -0.02826 -0.14370 -0.07666 25 Au 0.31138 0.03586 -0.08958 26 Au -0.00158 0.20272 -0.24567 27 Au -0.01046 0.12662 -0.03017 28 Au -0.00479 0.04168 0.04040 29 Au -0.24962 -0.00385 0.28921 30 Au -0.04029 0.04178 0.04205 31 Au -0.03140 -0.11846 -0.02154 32 Au -0.03404 -0.02423 -0.11845 33 Au -0.07714 0.09789 0.08963 34 Au -0.19710 -0.08174 -0.08241 35 Au -0.11716 -0.02376 0.07801 36 Au -0.11869 0.07775 -0.02648 37 Au 0.59316 -0.28638 -0.28479 38 C 4.11133 4.03165 4.03351 39 O -3.88771 -3.86870 -3.86832 Positions: 0 Au 11.0807 10.0618 10.0619 1 Au 7.1145 10.0216 10.0215 2 Au 8.9780 12.0261 10.0276 3 Au 9.1286 8.0203 10.0173 4 Au 8.9778 10.0275 12.0260 5 Au 9.1285 10.0174 8.0203 6 Au 8.9654 12.0572 14.0626 7 Au 9.1108 12.0464 5.9841 8 Au 9.0299 8.0053 14.0332 9 Au 9.1071 7.9523 5.9758 10 Au 13.1480 10.0101 12.1004 11 Au 13.1344 10.0241 8.0230 12 Au 5.0880 10.0031 12.0496 13 Au 5.1822 9.9679 7.9985 14 Au 11.0119 13.9667 10.0556 15 Au 11.1191 6.0021 9.9560 16 Au 7.0111 14.0878 9.9812 17 Au 7.1529 5.9613 10.0266 18 Au 8.9655 14.0625 12.0574 19 Au 9.0298 14.0331 8.0052 20 Au 9.1108 5.9841 12.0462 21 Au 9.1070 5.9758 7.9523 22 Au 11.0117 10.0557 13.9666 23 Au 11.1191 9.9565 6.0021 24 Au 7.0110 9.9812 14.0879 25 Au 7.1552 10.0267 5.9612 26 Au 13.1474 12.1010 10.0099 27 Au 13.1344 8.0230 10.0241 28 Au 5.0880 12.0495 10.0031 29 Au 5.1821 7.9987 9.9683 30 Au 11.1029 12.1794 12.1794 31 Au 11.2278 12.1384 7.9260 32 Au 11.2277 7.9260 12.1386 33 Au 11.2553 7.9132 7.9131 34 Au 6.8412 12.1920 12.1920 35 Au 6.8719 12.2219 7.7669 36 Au 6.8719 7.7671 12.2218 37 Au 6.9663 7.8439 7.8438 38 C 14.5128 11.5400 11.5400 39 O 15.3068 12.2854 12.2854 .------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | Au | | | Au Au | | | Au AuAu O | | | Au | | | Au AuAu Au Au C | | | AAu Au Au Au | | | Au Au Au | | | Au | | | Au Au Au AuAu | | | AuAu Au Au Au | | | Au AuAu | | | Au | | | Au Au | | .--------------Au--------------------------------. | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / |/ / *------------------------------------------------* Unit Cell: Periodic Length Points Spacing ----------------------------------------- x-axis no 20.0000 112 0.1786 y-axis no 20.0000 112 0.1786 z-axis no 20.0000 112 0.1786 Using the PBE Exchange-Correlation Functional. Spin-Paired Calculation Au-setup: name : Gold id : b12133f335f6ca0d89c4b1ccaa844e9a Z : 79 valence: 11 core : 68 charge : 0.0 file : /home/camp/askhl/setups/Au.PBE.gz cutoffs: 1.32(comp), 2.33(filt), 2.81(core), lmax=2 valence states: energy radius 6s(1) -5.728 1.323 6p(0) -0.775 1.323 5d(10) -6.891 1.323 *s 21.484 1.323 *p 26.436 1.323 *d 20.321 1.323 C-setup: name : Carbon id : 4aa54d4b901d75f77cc0ea3eec22967b Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/camp/askhl/setups/C.PBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2) -13.751 0.635 2p(2) -5.284 0.635 *s 13.461 0.635 *p 21.927 0.635 *d 0.000 0.635 O-setup: name : Oxygen id : c7d727ddbf81696289a2bba6bb064aec Z : 8 valence: 6 core : 2 charge : 0.0 file : /home/camp/askhl/setups/O.PBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -23.961 0.741 2p(4) -9.029 0.741 *s 3.251 0.741 *p 18.182 0.741 *d 0.000 0.741 Total Charge: 0.000000 Fermi Temperature: 0.010000 Mode: lcao Eigen Solver: lcao (direct) Diagonalizer: Lapack Inverse Cholesky: Lapack Poisson Solver: GaussSeidel (Mehrstellen finite-difference stencil) Interpolation: 6th Order Reference Energy: -19633809.731714 Gamma Point Calculation Using Domain Decomposition: 2 x 2 x 1 1 k-point in the Irreducible Part of the Brillouin Zone (total: 1) Linear Mixing Parameter: 0.1 Pulay Mixing with 5 Old Densities Damping of Long Wave Oscillations: 100 Convergence Criteria: Total Energy Change per Atom: 0.001 eV / atom Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 250 Bands to Converge: Occupied States Only Number of Valence Electrons: 428 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 06:20:59 -78.42017 3 5 iter: 2 06:21:23 -2.7 -78.38628 3 4 iter: 3 06:21:45 -3.0 -78.38020 2 3 iter: 4 06:22:08 -3.1 -78.37634 2 3 iter: 5 06:22:30 -3.3 -78.37600 2 3 iter: 6 06:22:51 -3.5 -78.37727 2 2 iter: 7 06:23:12 -3.7 -78.37663 2 2 iter: 8 06:23:32 -4.0 -78.37525 2 2 iter: 9 06:23:53 -4.3 -78.37508 2 2 ------------------------------------ Converged After 9 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -19633809.73171) ------------------------- Kinetic: -490.15094 Potential: +465.72800 External: +0.00000 XC: -55.26000 Entropy (-ST): -0.00160 Local: +1.30866 ------------------------- Free Energy: -78.37588 Zero Kelvin: -78.37508 Fermi Level: -4.41340361922 Band Eigenvalues Occupancy 0 -25.44983 2.00000 1 -14.70780 2.00000 2 -12.97903 2.00000 3 -11.79952 2.00000 4 -11.78618 2.00000 5 -11.76051 2.00000 6 -11.14790 2.00000 7 -11.05855 2.00000 8 -11.02861 2.00000 9 -10.96563 2.00000 10 -10.95647 2.00000 11 -10.87497 2.00000 12 -10.81368 2.00000 13 -10.75566 2.00000 14 -10.75467 2.00000 15 -10.72817 2.00000 16 -10.67626 2.00000 17 -10.52695 2.00000 18 -10.52565 2.00000 19 -10.49778 2.00000 20 -10.44009 2.00000 21 -10.38656 2.00000 22 -10.33287 2.00000 23 -10.30185 2.00000 24 -10.25163 2.00000 25 -10.21505 2.00000 26 -10.14934 2.00000 27 -10.12359 2.00000 28 -10.11282 2.00000 29 -10.08657 2.00000 30 -10.02705 2.00000 31 -10.02358 2.00000 32 -10.00809 2.00000 33 -9.99942 2.00000 34 -9.96296 2.00000 35 -9.96219 2.00000 36 -9.94308 2.00000 37 -9.93735 2.00000 38 -9.91054 2.00000 39 -9.90915 2.00000 40 -9.89982 2.00000 41 -9.89338 2.00000 42 -9.83126 2.00000 43 -9.83059 2.00000 44 -9.82029 2.00000 45 -9.76887 2.00000 46 -9.68864 2.00000 47 -9.62542 2.00000 48 -9.57637 2.00000 49 -9.56960 2.00000 50 -9.55070 2.00000 51 -9.52522 2.00000 52 -9.51157 2.00000 53 -9.43127 2.00000 54 -9.39674 2.00000 55 -9.30637 2.00000 56 -9.30613 2.00000 57 -9.29367 2.00000 58 -9.27623 2.00000 59 -9.24994 2.00000 60 -9.24528 2.00000 61 -9.21135 2.00000 62 -9.20220 2.00000 63 -9.19037 2.00000 64 -9.17786 2.00000 65 -9.17533 2.00000 66 -9.16025 2.00000 67 -9.12651 2.00000 68 -9.12327 2.00000 69 -9.10716 2.00000 70 -9.09803 2.00000 71 -9.08139 2.00000 72 -9.04616 2.00000 73 -9.04201 2.00000 74 -9.03185 2.00000 75 -9.01749 2.00000 76 -8.96784 2.00000 77 -8.94823 2.00000 78 -8.90625 2.00000 79 -8.90551 2.00000 80 -8.87119 2.00000 81 -8.86856 2.00000 82 -8.77135 2.00000 83 -8.75634 2.00000 84 -8.74469 2.00000 85 -8.74167 2.00000 86 -8.71657 2.00000 87 -8.71493 2.00000 88 -8.66660 2.00000 89 -8.63378 2.00000 90 -8.60586 2.00000 91 -8.57560 2.00000 92 -8.55980 2.00000 93 -8.48510 2.00000 94 -8.46971 2.00000 95 -8.45753 2.00000 96 -8.41695 2.00000 97 -8.40739 2.00000 98 -8.38232 2.00000 99 -8.35926 2.00000 100 -8.35442 2.00000 101 -8.31335 2.00000 102 -8.30674 2.00000 103 -8.30370 2.00000 104 -8.28287 2.00000 105 -8.26267 2.00000 106 -8.25321 2.00000 107 -8.23666 2.00000 108 -8.22663 2.00000 109 -8.21900 2.00000 110 -8.18964 2.00000 111 -8.15420 2.00000 112 -8.13854 2.00000 113 -8.12099 2.00000 114 -8.11850 2.00000 115 -8.10556 2.00000 116 -8.08423 2.00000 117 -8.08132 2.00000 118 -8.05882 2.00000 119 -8.04189 2.00000 120 -8.00966 2.00000 121 -7.99496 2.00000 122 -7.97193 2.00000 123 -7.96819 2.00000 124 -7.95944 2.00000 125 -7.75897 2.00000 126 -7.66111 2.00000 127 -7.64200 2.00000 128 -7.64020 2.00000 129 -7.62965 2.00000 130 -7.61726 2.00000 131 -7.61071 2.00000 132 -7.57355 2.00000 133 -7.56444 2.00000 134 -7.55591 2.00000 135 -7.53124 2.00000 136 -7.51450 2.00000 137 -7.51010 2.00000 138 -7.48584 2.00000 139 -7.46104 2.00000 140 -7.45983 2.00000 141 -7.43165 2.00000 142 -7.38341 2.00000 143 -7.35837 2.00000 144 -7.34627 2.00000 145 -7.34080 2.00000 146 -7.32165 2.00000 147 -7.30956 2.00000 148 -7.29947 2.00000 149 -7.28599 2.00000 150 -7.26547 2.00000 151 -7.23713 2.00000 152 -7.23139 2.00000 153 -7.21285 2.00000 154 -7.20480 2.00000 155 -7.19247 2.00000 156 -7.15755 2.00000 157 -7.14928 2.00000 158 -7.09991 2.00000 159 -7.09986 2.00000 160 -7.07266 2.00000 161 -7.06134 2.00000 162 -7.04807 2.00000 163 -7.04567 2.00000 164 -7.03878 2.00000 165 -7.03087 2.00000 166 -7.00926 2.00000 167 -7.00382 2.00000 168 -6.99523 2.00000 169 -6.99508 2.00000 170 -6.98996 2.00000 171 -6.98884 2.00000 172 -6.97952 2.00000 173 -6.97931 2.00000 174 -6.96152 2.00000 175 -6.95519 2.00000 176 -6.95160 2.00000 177 -6.94595 2.00000 178 -6.93972 2.00000 179 -6.93445 2.00000 180 -6.92215 2.00000 181 -6.91763 2.00000 182 -6.91263 2.00000 183 -6.90842 2.00000 184 -6.89935 2.00000 185 -6.89359 2.00000 186 -6.86020 2.00000 187 -6.85701 2.00000 188 -6.81169 2.00000 189 -6.80317 2.00000 190 -6.71100 2.00000 191 -6.70036 2.00000 192 -6.67120 2.00000 193 -6.64168 2.00000 194 -6.62512 2.00000 195 -6.62430 2.00000 196 -6.61761 2.00000 197 -6.57983 2.00000 198 -6.56399 2.00000 199 -6.52294 2.00000 200 -6.50950 2.00000 201 -6.41100 2.00000 202 -6.40353 2.00000 203 -6.40210 2.00000 204 -6.35103 2.00000 205 -5.98590 2.00000 206 -5.94829 2.00000 207 -5.78642 2.00000 208 -5.76278 2.00000 209 -5.75938 2.00000 210 -5.61009 2.00000 211 -5.19904 2.00000 212 -4.58005 2.00000 213 -4.46347 1.98670 214 -4.36333 0.01328 215 -4.29795 0.00002 216 -4.15718 0.00000 217 -4.05687 0.00000 218 -4.03194 0.00000 219 -3.83467 0.00000 220 -3.74610 0.00000 221 -3.67132 0.00000 222 -3.59136 0.00000 223 -3.09624 0.00000 224 -3.00660 0.00000 225 -2.41858 0.00000 226 -2.37939 0.00000 227 -2.27213 0.00000 228 -2.15432 0.00000 229 -1.94286 0.00000 230 -1.86491 0.00000 231 -1.61823 0.00000 232 -1.35260 0.00000 233 -1.14520 0.00000 234 -1.12671 0.00000 235 -0.56739 0.00000 236 -0.56295 0.00000 237 -0.30577 0.00000 238 -0.25855 0.00000 239 0.49937 0.00000 240 0.55016 0.00000 241 0.76072 0.00000 242 0.76548 0.00000 243 0.92398 0.00000 244 1.06149 0.00000 245 1.13212 0.00000 246 1.22675 0.00000 247 1.26859 0.00000 248 1.50730 0.00000 249 1.64968 0.00000 Total Charge: 0.000000 electrons Dipole Moment: [-0.66292624 -0.19939333 -0.19906569] Forces in eV/Ang: 0 Au -0.19898 -0.10682 -0.10711 1 Au -0.17162 0.03942 0.03915 2 Au 0.09433 -0.00120 0.01637 3 Au 0.00636 0.00279 -0.09980 4 Au 0.09457 0.01689 -0.00133 5 Au 0.01116 -0.09967 0.00665 6 Au -0.07578 -0.05760 0.07382 7 Au 0.06693 -0.03173 0.04693 8 Au 0.09610 -0.03223 -0.10204 9 Au 0.02870 0.13393 0.04177 10 Au 0.16023 -0.21795 0.08009 11 Au -0.00937 0.06520 0.00224 12 Au -0.00344 -0.12052 -0.17721 13 Au -0.20560 0.33442 0.03412 14 Au -0.09141 0.09304 -0.09091 15 Au -0.08052 -0.05154 0.29559 16 Au -0.06528 0.05475 0.05559 17 Au 0.08591 -0.06965 -0.00583 18 Au -0.07577 0.07400 -0.05834 19 Au 0.09774 -0.10143 -0.03094 20 Au 0.06333 0.04762 -0.03535 21 Au 0.02545 0.04226 0.13686 22 Au -0.08838 -0.09098 0.09185 23 Au -0.08116 0.29351 -0.05134 24 Au -0.06545 0.05523 0.05467 25 Au 0.07363 -0.00638 -0.07043 26 Au 0.16714 0.07749 -0.21329 27 Au -0.00978 0.00164 0.06546 28 Au -0.00330 -0.17767 -0.12170 29 Au -0.20854 0.03588 0.33125 30 Au 0.07986 -0.02456 -0.02496 31 Au -0.12840 -0.07995 -0.08147 32 Au -0.12579 -0.08042 -0.08184 33 Au -0.19222 -0.06585 -0.06690 34 Au 0.14259 0.02763 0.02784 35 Au 0.02613 0.03167 0.01140 36 Au 0.02814 0.01046 0.03373 37 Au 0.36087 -0.20757 -0.20628 38 C 4.35435 4.29083 4.28690 39 O -4.11562 -4.14903 -4.14914 Forces in eV/Ang: 0 Au -0.19898 -0.10682 -0.10711 1 Au -0.17162 0.03942 0.03915 2 Au 0.09433 -0.00120 0.01637 3 Au 0.00636 0.00279 -0.09980 4 Au 0.09457 0.01689 -0.00133 5 Au 0.01116 -0.09967 0.00665 6 Au -0.07578 -0.05760 0.07382 7 Au 0.06693 -0.03173 0.04693 8 Au 0.09610 -0.03223 -0.10204 9 Au 0.02870 0.13393 0.04177 10 Au 0.16023 -0.21795 0.08009 11 Au -0.00937 0.06520 0.00224 12 Au -0.00344 -0.12052 -0.17721 13 Au -0.20560 0.33442 0.03412 14 Au -0.09141 0.09304 -0.09091 15 Au -0.08052 -0.05154 0.29559 16 Au -0.06528 0.05475 0.05559 17 Au 0.08591 -0.06965 -0.00583 18 Au -0.07577 0.07400 -0.05834 19 Au 0.09774 -0.10143 -0.03094 20 Au 0.06333 0.04762 -0.03535 21 Au 0.02545 0.04226 0.13686 22 Au -0.08838 -0.09098 0.09185 23 Au -0.08116 0.29351 -0.05134 24 Au -0.06545 0.05523 0.05467 25 Au 0.07363 -0.00638 -0.07043 26 Au 0.16714 0.07749 -0.21329 27 Au -0.00978 0.00164 0.06546 28 Au -0.00330 -0.17767 -0.12170 29 Au -0.20854 0.03588 0.33125 30 Au 0.07986 -0.02456 -0.02496 31 Au -0.12840 -0.07995 -0.08147 32 Au -0.12579 -0.08042 -0.08184 33 Au -0.19222 -0.06585 -0.06690 34 Au 0.14259 0.02763 0.02784 35 Au 0.02613 0.03167 0.01140 36 Au 0.02814 0.01046 0.03373 37 Au 0.36087 -0.20757 -0.20628 38 C 4.35435 4.29083 4.28690 39 O -4.11562 -4.14903 -4.14914 Positions: 0 Au 11.0763 10.0631 10.0632 1 Au 7.1321 10.0055 10.0053 2 Au 8.9674 12.0258 10.0267 3 Au 9.1420 8.0185 10.0092 4 Au 8.9671 10.0265 12.0257 5 Au 9.1421 10.0091 8.0186 6 Au 8.9736 12.0752 14.0624 7 Au 9.1170 12.0220 5.9841 8 Au 9.0291 8.0057 14.0335 9 Au 9.0997 7.9466 5.9804 10 Au 13.1386 10.0199 12.1106 11 Au 13.1409 10.0282 8.0364 12 Au 5.0927 10.0159 12.0605 13 Au 5.1839 9.9640 7.9971 14 Au 11.0086 13.9465 10.0655 15 Au 11.1147 6.0081 9.9447 16 Au 7.0222 14.0839 9.9710 17 Au 7.1656 5.9610 10.0266 18 Au 8.9734 14.0622 12.0747 19 Au 9.0288 14.0334 8.0054 20 Au 9.1168 5.9842 12.0220 21 Au 9.0995 5.9803 7.9466 22 Au 11.0083 10.0655 13.9467 23 Au 11.1148 9.9448 6.0081 24 Au 7.0219 9.9712 14.0841 25 Au 7.1690 10.0266 5.9609 26 Au 13.1385 12.1105 10.0185 27 Au 13.1410 8.0364 10.0281 28 Au 5.0927 12.0604 10.0159 29 Au 5.1837 7.9974 9.9646 30 Au 11.0969 12.1850 12.1851 31 Au 11.2318 12.1373 7.9262 32 Au 11.2316 7.9262 12.1375 33 Au 11.2819 7.9247 7.9244 34 Au 6.8216 12.2000 12.2000 35 Au 6.8658 12.2145 7.7684 36 Au 6.8658 7.7686 12.2143 37 Au 6.9701 7.8431 7.8431 38 C 14.5289 11.5141 11.5142 39 O 15.3352 12.2655 12.2655 .------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | Au | | | Au Au | | | Au Auu O | | | Au | | | Au AuAu Au Au C | | | AAu Au Au Au | | | Au Au Au | | | Au | | | Au Au Au AuAu | | | AuAu Au Au Au | | | Au AuAu | | | Au | | | Au Au | | .--------------Au--------------------------------. | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / |/ / *------------------------------------------------* Unit Cell: Periodic Length Points Spacing ----------------------------------------- x-axis no 20.0000 112 0.1786 y-axis no 20.0000 112 0.1786 z-axis no 20.0000 112 0.1786 Using the PBE Exchange-Correlation Functional. Spin-Paired Calculation Au-setup: name : Gold id : b12133f335f6ca0d89c4b1ccaa844e9a Z : 79 valence: 11 core : 68 charge : 0.0 file : /home/camp/askhl/setups/Au.PBE.gz cutoffs: 1.32(comp), 2.33(filt), 2.81(core), lmax=2 valence states: energy radius 6s(1) -5.728 1.323 6p(0) -0.775 1.323 5d(10) -6.891 1.323 *s 21.484 1.323 *p 26.436 1.323 *d 20.321 1.323 C-setup: name : Carbon id : 4aa54d4b901d75f77cc0ea3eec22967b Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/camp/askhl/setups/C.PBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2) -13.751 0.635 2p(2) -5.284 0.635 *s 13.461 0.635 *p 21.927 0.635 *d 0.000 0.635 O-setup: name : Oxygen id : c7d727ddbf81696289a2bba6bb064aec Z : 8 valence: 6 core : 2 charge : 0.0 file : /home/camp/askhl/setups/O.PBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -23.961 0.741 2p(4) -9.029 0.741 *s 3.251 0.741 *p 18.182 0.741 *d 0.000 0.741 Total Charge: 0.000000 Fermi Temperature: 0.010000 Mode: lcao Eigen Solver: lcao (direct) Diagonalizer: Lapack Inverse Cholesky: Lapack Poisson Solver: GaussSeidel (Mehrstellen finite-difference stencil) Interpolation: 6th Order Reference Energy: -19633809.731714 Gamma Point Calculation Using Domain Decomposition: 2 x 2 x 1 1 k-point in the Irreducible Part of the Brillouin Zone (total: 1) Linear Mixing Parameter: 0.1 Pulay Mixing with 5 Old Densities Damping of Long Wave Oscillations: 100 Convergence Criteria: Total Energy Change per Atom: 0.001 eV / atom Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 250 Bands to Converge: Occupied States Only Number of Valence Electrons: 428 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 06:24:49 -78.22094 3 5 iter: 2 06:25:13 -2.9 -78.20188 3 4 iter: 3 06:25:34 -3.2 -78.19853 2 2 iter: 4 06:25:56 -3.3 -78.19679 2 3 iter: 5 06:26:18 -3.5 -78.19640 2 3 iter: 6 06:26:39 -3.8 -78.19773 2 2 iter: 7 06:27:00 -3.9 -78.19692 2 2 iter: 8 06:27:21 -4.2 -78.19628 1 2 ------------------------------------ Converged After 8 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -19633809.73171) ------------------------- Kinetic: -484.96358 Potential: +461.14036 External: +0.00000 XC: -55.69504 Entropy (-ST): -0.00129 Local: +1.32263 ------------------------- Free Energy: -78.19693 Zero Kelvin: -78.19628 Fermi Level: -4.41965257183 Band Eigenvalues Occupancy 0 -25.22578 2.00000 1 -14.69556 2.00000 2 -13.00251 2.00000 3 -11.82524 2.00000 4 -11.80332 2.00000 5 -11.77714 2.00000 6 -11.10325 2.00000 7 -11.07728 2.00000 8 -11.04458 2.00000 9 -10.97584 2.00000 10 -10.97291 2.00000 11 -10.88492 2.00000 12 -10.83528 2.00000 13 -10.78413 2.00000 14 -10.77085 2.00000 15 -10.75190 2.00000 16 -10.69265 2.00000 17 -10.54517 2.00000 18 -10.54464 2.00000 19 -10.52139 2.00000 20 -10.45049 2.00000 21 -10.39393 2.00000 22 -10.35056 2.00000 23 -10.31085 2.00000 24 -10.26401 2.00000 25 -10.23649 2.00000 26 -10.17299 2.00000 27 -10.14257 2.00000 28 -10.12348 2.00000 29 -10.10397 2.00000 30 -10.04407 2.00000 31 -10.03614 2.00000 32 -10.02864 2.00000 33 -10.02429 2.00000 34 -9.98257 2.00000 35 -9.97812 2.00000 36 -9.96233 2.00000 37 -9.94400 2.00000 38 -9.93521 2.00000 39 -9.92463 2.00000 40 -9.91927 2.00000 41 -9.89391 2.00000 42 -9.84931 2.00000 43 -9.84908 2.00000 44 -9.83186 2.00000 45 -9.77898 2.00000 46 -9.71110 2.00000 47 -9.65177 2.00000 48 -9.59663 2.00000 49 -9.58939 2.00000 50 -9.57198 2.00000 51 -9.53994 2.00000 52 -9.53032 2.00000 53 -9.44595 2.00000 54 -9.39106 2.00000 55 -9.33094 2.00000 56 -9.33081 2.00000 57 -9.30729 2.00000 58 -9.30246 2.00000 59 -9.28035 2.00000 60 -9.26427 2.00000 61 -9.23091 2.00000 62 -9.21877 2.00000 63 -9.21658 2.00000 64 -9.18823 2.00000 65 -9.18385 2.00000 66 -9.17800 2.00000 67 -9.14138 2.00000 68 -9.13986 2.00000 69 -9.11188 2.00000 70 -9.11091 2.00000 71 -9.09598 2.00000 72 -9.06397 2.00000 73 -9.05740 2.00000 74 -9.04187 2.00000 75 -9.03955 2.00000 76 -8.99220 2.00000 77 -8.96366 2.00000 78 -8.91514 2.00000 79 -8.90774 2.00000 80 -8.89060 2.00000 81 -8.87038 2.00000 82 -8.79081 2.00000 83 -8.77222 2.00000 84 -8.76485 2.00000 85 -8.75304 2.00000 86 -8.73019 2.00000 87 -8.72063 2.00000 88 -8.68383 2.00000 89 -8.64918 2.00000 90 -8.61388 2.00000 91 -8.59261 2.00000 92 -8.56799 2.00000 93 -8.50923 2.00000 94 -8.48240 2.00000 95 -8.46221 2.00000 96 -8.42879 2.00000 97 -8.42865 2.00000 98 -8.37739 2.00000 99 -8.37255 2.00000 100 -8.36209 2.00000 101 -8.32991 2.00000 102 -8.31945 2.00000 103 -8.31113 2.00000 104 -8.29043 2.00000 105 -8.26284 2.00000 106 -8.25049 2.00000 107 -8.24927 2.00000 108 -8.22680 2.00000 109 -8.21885 2.00000 110 -8.20381 2.00000 111 -8.16105 2.00000 112 -8.14915 2.00000 113 -8.13143 2.00000 114 -8.12225 2.00000 115 -8.11374 2.00000 116 -8.09093 2.00000 117 -8.08228 2.00000 118 -8.05709 2.00000 119 -8.04883 2.00000 120 -8.01360 2.00000 121 -8.00452 2.00000 122 -7.97909 2.00000 123 -7.97433 2.00000 124 -7.96189 2.00000 125 -7.77129 2.00000 126 -7.66607 2.00000 127 -7.64709 2.00000 128 -7.64604 2.00000 129 -7.63849 2.00000 130 -7.62976 2.00000 131 -7.61561 2.00000 132 -7.59157 2.00000 133 -7.56706 2.00000 134 -7.56334 2.00000 135 -7.53764 2.00000 136 -7.52500 2.00000 137 -7.52347 2.00000 138 -7.49582 2.00000 139 -7.47667 2.00000 140 -7.46833 2.00000 141 -7.43595 2.00000 142 -7.39155 2.00000 143 -7.36796 2.00000 144 -7.35694 2.00000 145 -7.34730 2.00000 146 -7.32270 2.00000 147 -7.32131 2.00000 148 -7.31012 2.00000 149 -7.29254 2.00000 150 -7.27769 2.00000 151 -7.25172 2.00000 152 -7.24315 2.00000 153 -7.22654 2.00000 154 -7.21103 2.00000 155 -7.19625 2.00000 156 -7.16703 2.00000 157 -7.14941 2.00000 158 -7.11315 2.00000 159 -7.10931 2.00000 160 -7.08591 2.00000 161 -7.07384 2.00000 162 -7.05393 2.00000 163 -7.05211 2.00000 164 -7.05195 2.00000 165 -7.03427 2.00000 166 -7.02141 2.00000 167 -7.01289 2.00000 168 -7.00617 2.00000 169 -7.00299 2.00000 170 -7.00174 2.00000 171 -6.99570 2.00000 172 -6.99000 2.00000 173 -6.98957 2.00000 174 -6.97463 2.00000 175 -6.96087 2.00000 176 -6.95610 2.00000 177 -6.94963 2.00000 178 -6.94675 2.00000 179 -6.94267 2.00000 180 -6.93074 2.00000 181 -6.92714 2.00000 182 -6.91996 2.00000 183 -6.91617 2.00000 184 -6.90509 2.00000 185 -6.90232 2.00000 186 -6.86849 2.00000 187 -6.86832 2.00000 188 -6.81521 2.00000 189 -6.81034 2.00000 190 -6.71770 2.00000 191 -6.71047 2.00000 192 -6.67340 2.00000 193 -6.64603 2.00000 194 -6.63851 2.00000 195 -6.62911 2.00000 196 -6.62038 2.00000 197 -6.58383 2.00000 198 -6.56559 2.00000 199 -6.52968 2.00000 200 -6.51789 2.00000 201 -6.41914 2.00000 202 -6.40517 2.00000 203 -6.40296 2.00000 204 -6.35620 2.00000 205 -5.98931 2.00000 206 -5.97076 2.00000 207 -5.80028 2.00000 208 -5.76238 2.00000 209 -5.75745 2.00000 210 -5.62087 2.00000 211 -5.21544 2.00000 212 -4.57847 2.00000 213 -4.47227 1.98968 214 -4.36703 0.01032 215 -4.29096 0.00001 216 -4.16770 0.00000 217 -4.05427 0.00000 218 -4.03689 0.00000 219 -3.85235 0.00000 220 -3.74954 0.00000 221 -3.67392 0.00000 222 -3.60077 0.00000 223 -3.11587 0.00000 224 -3.02209 0.00000 225 -2.41830 0.00000 226 -2.39918 0.00000 227 -2.28211 0.00000 228 -2.15196 0.00000 229 -1.93743 0.00000 230 -1.86252 0.00000 231 -1.61191 0.00000 232 -1.34322 0.00000 233 -1.16914 0.00000 234 -1.12978 0.00000 235 -0.57582 0.00000 236 -0.56668 0.00000 237 -0.31441 0.00000 238 -0.26006 0.00000 239 0.48857 0.00000 240 0.54952 0.00000 241 0.74499 0.00000 242 0.75400 0.00000 243 0.89602 0.00000 244 1.05835 0.00000 245 1.11696 0.00000 246 1.22313 0.00000 247 1.27845 0.00000 248 1.51347 0.00000 249 1.63569 0.00000 Total Charge: -0.000000 electrons Dipole Moment: [-0.70652747 -0.21052687 -0.20991614] Forces in eV/Ang: 0 Au -0.16914 -0.03224 -0.03133 1 Au -0.39878 0.10623 0.10560 2 Au 0.12399 -0.02883 0.06033 3 Au -0.03155 0.01177 -0.07013 4 Au 0.12469 0.06297 -0.02599 5 Au -0.02764 -0.06877 0.01836 6 Au -0.19066 -0.16230 0.10563 7 Au 0.07313 0.12574 0.07430 8 Au 0.12715 -0.10342 -0.15594 9 Au 0.12529 0.12486 -0.00676 10 Au 0.25033 -0.20343 0.03784 11 Au 0.03158 0.14818 -0.05390 12 Au -0.00023 -0.20207 -0.29160 13 Au -0.21691 0.36567 0.05476 14 Au -0.12124 0.22977 -0.16177 15 Au 0.01276 -0.11512 0.29625 16 Au -0.08266 0.11955 0.14529 17 Au -0.01233 -0.07297 -0.03715 18 Au -0.18912 0.10734 -0.15993 19 Au 0.13125 -0.15553 -0.10249 20 Au 0.06705 0.07477 0.11834 21 Au 0.12181 -0.00554 0.13073 22 Au -0.11989 -0.15991 0.22827 23 Au 0.01303 0.29660 -0.11748 24 Au -0.07983 0.14488 0.11858 25 Au -0.03114 -0.03873 -0.07268 26 Au 0.25763 0.03745 -0.19454 27 Au 0.02958 -0.05299 0.15050 28 Au 0.00002 -0.29180 -0.20373 29 Au -0.22116 0.05801 0.36128 30 Au 0.14568 -0.04118 -0.04121 31 Au -0.15442 -0.07010 -0.11179 32 Au -0.15008 -0.10931 -0.07312 33 Au -0.34109 -0.18293 -0.17947 34 Au 0.30982 0.08219 0.08323 35 Au 0.07677 0.05585 -0.01359 36 Au 0.07970 -0.01397 0.06020 37 Au 0.29364 -0.20507 -0.20407 38 C 4.53265 4.60025 4.59462 39 O -4.37223 -4.33659 -4.33702 Forces in eV/Ang: 0 Au -0.16914 -0.03224 -0.03133 1 Au -0.39878 0.10623 0.10560 2 Au 0.12399 -0.02883 0.06033 3 Au -0.03155 0.01177 -0.07013 4 Au 0.12469 0.06297 -0.02599 5 Au -0.02764 -0.06877 0.01836 6 Au -0.19066 -0.16230 0.10563 7 Au 0.07313 0.12574 0.07430 8 Au 0.12715 -0.10342 -0.15594 9 Au 0.12529 0.12486 -0.00676 10 Au 0.25033 -0.20343 0.03784 11 Au 0.03158 0.14818 -0.05390 12 Au -0.00023 -0.20207 -0.29160 13 Au -0.21691 0.36567 0.05476 14 Au -0.12124 0.22977 -0.16177 15 Au 0.01276 -0.11512 0.29625 16 Au -0.08266 0.11955 0.14529 17 Au -0.01233 -0.07297 -0.03715 18 Au -0.18912 0.10734 -0.15993 19 Au 0.13125 -0.15553 -0.10249 20 Au 0.06705 0.07477 0.11834 21 Au 0.12181 -0.00554 0.13073 22 Au -0.11989 -0.15991 0.22827 23 Au 0.01303 0.29660 -0.11748 24 Au -0.07983 0.14488 0.11858 25 Au -0.03114 -0.03873 -0.07268 26 Au 0.25763 0.03745 -0.19454 27 Au 0.02958 -0.05299 0.15050 28 Au 0.00002 -0.29180 -0.20373 29 Au -0.22116 0.05801 0.36128 30 Au 0.14568 -0.04118 -0.04121 31 Au -0.15442 -0.07010 -0.11179 32 Au -0.15008 -0.10931 -0.07312 33 Au -0.34109 -0.18293 -0.17947 34 Au 0.30982 0.08219 0.08323 35 Au 0.07677 0.05585 -0.01359 36 Au 0.07970 -0.01397 0.06020 37 Au 0.29364 -0.20507 -0.20407 38 C 4.53265 4.60025 4.59462 39 O -4.37223 -4.33659 -4.33702 Positions: 0 Au 11.1157 10.0679 10.0680 1 Au 7.1069 10.0274 10.0273 2 Au 9.0073 12.0254 10.0292 3 Au 9.1085 8.0241 10.0302 4 Au 9.0070 10.0293 12.0254 5 Au 9.1085 10.0302 8.0240 6 Au 8.9575 12.0386 14.0616 7 Au 9.1066 12.0606 5.9843 8 Au 9.0262 7.9830 14.0212 9 Au 9.1250 7.9606 5.9527 10 Au 13.1623 10.0000 12.0853 11 Au 13.1235 10.0174 8.0020 12 Au 5.0824 9.9866 12.0353 13 Au 5.1752 9.9864 8.0046 14 Au 11.0157 13.9819 10.0482 15 Au 11.1343 5.9835 9.9695 16 Au 6.9944 14.0922 9.9985 17 Au 7.1258 5.9639 10.0240 18 Au 8.9573 14.0616 12.0380 19 Au 9.0273 14.0219 7.9841 20 Au 9.1065 5.9843 12.0607 21 Au 9.1250 5.9529 7.9607 22 Au 11.0158 10.0482 13.9819 23 Au 11.1338 9.9706 5.9842 24 Au 6.9941 9.9988 14.0923 25 Au 7.1291 10.0241 5.9639 26 Au 13.1627 12.0847 10.0000 27 Au 13.1235 8.0021 10.0174 28 Au 5.0824 12.0353 9.9865 29 Au 5.1754 8.0044 9.9857 30 Au 11.1237 12.1640 12.1639 31 Au 11.1963 12.1547 7.9200 32 Au 11.1959 7.9200 12.1544 33 Au 11.2484 7.9091 7.9091 34 Au 6.8566 12.1863 12.1863 35 Au 6.8938 12.2428 7.7641 36 Au 6.8936 7.7641 12.2427 37 Au 6.9331 7.8538 7.8538 38 C 14.5452 11.4883 11.4883 39 O 15.3636 12.2456 12.2456 .------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | Au | | | Au Au | | | Au Au Au O | | | Au | | | Au AuAu Au Au C | | | AuAu Au Au Au | | | Au Au Au | | | Au | | | Au Au Au AuAu | | | AuAu Au Au Au | | | Au AuAu | | | Au | | | Au Au | | .--------------Au--------------------------------. | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / |/ / *------------------------------------------------* Unit Cell: Periodic Length Points Spacing ----------------------------------------- x-axis no 20.0000 112 0.1786 y-axis no 20.0000 112 0.1786 z-axis no 20.0000 112 0.1786 Using the PBE Exchange-Correlation Functional. Spin-Paired Calculation Au-setup: name : Gold id : b12133f335f6ca0d89c4b1ccaa844e9a Z : 79 valence: 11 core : 68 charge : 0.0 file : /home/camp/askhl/setups/Au.PBE.gz cutoffs: 1.32(comp), 2.33(filt), 2.81(core), lmax=2 valence states: energy radius 6s(1) -5.728 1.323 6p(0) -0.775 1.323 5d(10) -6.891 1.323 *s 21.484 1.323 *p 26.436 1.323 *d 20.321 1.323 C-setup: name : Carbon id : 4aa54d4b901d75f77cc0ea3eec22967b Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/camp/askhl/setups/C.PBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2) -13.751 0.635 2p(2) -5.284 0.635 *s 13.461 0.635 *p 21.927 0.635 *d 0.000 0.635 O-setup: name : Oxygen id : c7d727ddbf81696289a2bba6bb064aec Z : 8 valence: 6 core : 2 charge : 0.0 file : /home/camp/askhl/setups/O.PBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -23.961 0.741 2p(4) -9.029 0.741 *s 3.251 0.741 *p 18.182 0.741 *d 0.000 0.741 Total Charge: 0.000000 Fermi Temperature: 0.010000 Mode: lcao Eigen Solver: lcao (direct) Diagonalizer: Lapack Inverse Cholesky: Lapack Poisson Solver: GaussSeidel (Mehrstellen finite-difference stencil) Interpolation: 6th Order Reference Energy: -19633809.731714 Gamma Point Calculation Using Domain Decomposition: 2 x 2 x 1 1 k-point in the Irreducible Part of the Brillouin Zone (total: 1) Linear Mixing Parameter: 0.1 Pulay Mixing with 5 Old Densities Damping of Long Wave Oscillations: 100 Convergence Criteria: Total Energy Change per Atom: 0.001 eV / atom Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 250 Bands to Converge: Occupied States Only Number of Valence Electrons: 428 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 06:28:18 -78.14569 5 6 iter: 2 06:28:41 -2.7 -78.11369 4 4 iter: 3 06:29:03 -2.9 -78.10668 2 3 iter: 4 06:29:26 -3.0 -78.10247 3 3 iter: 5 06:29:47 -3.2 -78.09983 2 3 iter: 6 06:30:08 -3.5 -78.09846 2 2 iter: 7 06:30:28 -3.7 -78.09864 2 2 iter: 8 06:30:48 -3.9 -78.09903 2 2 iter: 9 06:31:09 -4.2 -78.09937 2 2 ------------------------------------ Converged After 9 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -19633809.73171) ------------------------- Kinetic: -497.77709 Potential: +472.43585 External: +0.00000 XC: -54.02166 Entropy (-ST): -0.00336 Local: +1.26521 ------------------------- Free Energy: -78.10105 Zero Kelvin: -78.09937 Fermi Level: -4.41749420664 Band Eigenvalues Occupancy 0 -25.01902 2.00000 1 -14.74793 2.00000 2 -12.96168 2.00000 3 -11.79464 2.00000 4 -11.77327 2.00000 5 -11.73602 2.00000 6 -11.04754 2.00000 7 -11.01649 2.00000 8 -11.01204 2.00000 9 -10.93928 2.00000 10 -10.93258 2.00000 11 -10.88506 2.00000 12 -10.79912 2.00000 13 -10.75415 2.00000 14 -10.73104 2.00000 15 -10.71768 2.00000 16 -10.64921 2.00000 17 -10.52217 2.00000 18 -10.51089 2.00000 19 -10.48414 2.00000 20 -10.44134 2.00000 21 -10.37648 2.00000 22 -10.32705 2.00000 23 -10.28105 2.00000 24 -10.22532 2.00000 25 -10.22317 2.00000 26 -10.12702 2.00000 27 -10.12195 2.00000 28 -10.08579 2.00000 29 -10.08076 2.00000 30 -10.02516 2.00000 31 -10.01947 2.00000 32 -10.00868 2.00000 33 -9.99754 2.00000 34 -9.95548 2.00000 35 -9.93748 2.00000 36 -9.92506 2.00000 37 -9.91827 2.00000 38 -9.91053 2.00000 39 -9.88763 2.00000 40 -9.87870 2.00000 41 -9.85607 2.00000 42 -9.83372 2.00000 43 -9.83025 2.00000 44 -9.79958 2.00000 45 -9.76724 2.00000 46 -9.66461 2.00000 47 -9.61491 2.00000 48 -9.57048 2.00000 49 -9.56091 2.00000 50 -9.54686 2.00000 51 -9.50595 2.00000 52 -9.49125 2.00000 53 -9.40185 2.00000 54 -9.37241 2.00000 55 -9.30553 2.00000 56 -9.29034 2.00000 57 -9.27765 2.00000 58 -9.26988 2.00000 59 -9.23821 2.00000 60 -9.22305 2.00000 61 -9.20948 2.00000 62 -9.19737 2.00000 63 -9.17006 2.00000 64 -9.16433 2.00000 65 -9.16279 2.00000 66 -9.14682 2.00000 67 -9.13714 2.00000 68 -9.10202 2.00000 69 -9.09391 2.00000 70 -9.08390 2.00000 71 -9.06840 2.00000 72 -9.02843 2.00000 73 -9.02522 2.00000 74 -9.01735 2.00000 75 -9.00085 2.00000 76 -8.95302 2.00000 77 -8.92071 2.00000 78 -8.90539 2.00000 79 -8.87004 2.00000 80 -8.85627 2.00000 81 -8.84759 2.00000 82 -8.76105 2.00000 83 -8.75604 2.00000 84 -8.73627 2.00000 85 -8.73563 2.00000 86 -8.71169 2.00000 87 -8.70672 2.00000 88 -8.64407 2.00000 89 -8.63821 2.00000 90 -8.57897 2.00000 91 -8.56431 2.00000 92 -8.54607 2.00000 93 -8.47380 2.00000 94 -8.46439 2.00000 95 -8.45867 2.00000 96 -8.41175 2.00000 97 -8.39515 2.00000 98 -8.38469 2.00000 99 -8.34977 2.00000 100 -8.34044 2.00000 101 -8.31022 2.00000 102 -8.29989 2.00000 103 -8.29104 2.00000 104 -8.28104 2.00000 105 -8.27850 2.00000 106 -8.27241 2.00000 107 -8.24830 2.00000 108 -8.23188 2.00000 109 -8.20516 2.00000 110 -8.18784 2.00000 111 -8.16763 2.00000 112 -8.13918 2.00000 113 -8.13446 2.00000 114 -8.11138 2.00000 115 -8.10130 2.00000 116 -8.08346 2.00000 117 -8.08173 2.00000 118 -8.06865 2.00000 119 -8.03260 2.00000 120 -8.01230 2.00000 121 -8.00315 2.00000 122 -7.97884 2.00000 123 -7.95757 2.00000 124 -7.95704 2.00000 125 -7.75295 2.00000 126 -7.67320 2.00000 127 -7.65975 2.00000 128 -7.63421 2.00000 129 -7.62703 2.00000 130 -7.60922 2.00000 131 -7.60273 2.00000 132 -7.57079 2.00000 133 -7.56442 2.00000 134 -7.54081 2.00000 135 -7.52388 2.00000 136 -7.51857 2.00000 137 -7.50363 2.00000 138 -7.48819 2.00000 139 -7.46070 2.00000 140 -7.45603 2.00000 141 -7.44466 2.00000 142 -7.38286 2.00000 143 -7.36703 2.00000 144 -7.34450 2.00000 145 -7.34359 2.00000 146 -7.33421 2.00000 147 -7.30757 2.00000 148 -7.30629 2.00000 149 -7.28862 2.00000 150 -7.25576 2.00000 151 -7.24317 2.00000 152 -7.22195 2.00000 153 -7.21728 2.00000 154 -7.21083 2.00000 155 -7.20645 2.00000 156 -7.16186 2.00000 157 -7.15951 2.00000 158 -7.10304 2.00000 159 -7.09974 2.00000 160 -7.06917 2.00000 161 -7.06048 2.00000 162 -7.04756 2.00000 163 -7.04708 2.00000 164 -7.04182 2.00000 165 -7.03003 2.00000 166 -7.01279 2.00000 167 -7.00850 2.00000 168 -7.00094 2.00000 169 -6.99880 2.00000 170 -6.99330 2.00000 171 -6.99026 2.00000 172 -6.98617 2.00000 173 -6.98023 2.00000 174 -6.96698 2.00000 175 -6.96262 2.00000 176 -6.95972 2.00000 177 -6.95672 2.00000 178 -6.94460 2.00000 179 -6.94291 2.00000 180 -6.93491 2.00000 181 -6.91911 2.00000 182 -6.91148 2.00000 183 -6.90764 2.00000 184 -6.89338 2.00000 185 -6.89249 2.00000 186 -6.86437 2.00000 187 -6.85032 2.00000 188 -6.83045 2.00000 189 -6.79833 2.00000 190 -6.72684 2.00000 191 -6.69366 2.00000 192 -6.68979 2.00000 193 -6.65844 2.00000 194 -6.62998 2.00000 195 -6.62226 2.00000 196 -6.61678 2.00000 197 -6.58705 2.00000 198 -6.58011 2.00000 199 -6.52678 2.00000 200 -6.51667 2.00000 201 -6.42485 2.00000 202 -6.42101 2.00000 203 -6.41292 2.00000 204 -6.35321 2.00000 205 -5.98294 2.00000 206 -5.93956 2.00000 207 -5.79427 2.00000 208 -5.77524 2.00000 209 -5.77104 2.00000 210 -5.59566 2.00000 211 -5.20185 2.00000 212 -4.60506 2.00000 213 -4.45849 1.96738 214 -4.37633 0.03210 215 -4.33499 0.00052 216 -4.15698 0.00000 217 -4.06132 0.00000 218 -4.05414 0.00000 219 -3.80785 0.00000 220 -3.77032 0.00000 221 -3.70748 0.00000 222 -3.59206 0.00000 223 -3.12152 0.00000 224 -3.04589 0.00000 225 -2.43428 0.00000 226 -2.43255 0.00000 227 -2.27527 0.00000 228 -2.18324 0.00000 229 -1.96944 0.00000 230 -1.87065 0.00000 231 -1.64375 0.00000 232 -1.35428 0.00000 233 -1.14553 0.00000 234 -1.13292 0.00000 235 -0.57043 0.00000 236 -0.56862 0.00000 237 -0.32058 0.00000 238 -0.27832 0.00000 239 0.51138 0.00000 240 0.53655 0.00000 241 0.75388 0.00000 242 0.76453 0.00000 243 0.92082 0.00000 244 1.04788 0.00000 245 1.12742 0.00000 246 1.24037 0.00000 247 1.25317 0.00000 248 1.46126 0.00000 249 1.66406 0.00000 Total Charge: -0.000000 electrons Dipole Moment: [-0.72168507 -0.21949302 -0.21900548] Forces in eV/Ang: 0 Au -0.49342 -0.28106 -0.28132 1 Au 0.02357 0.10920 0.10763 2 Au -0.10718 -0.00884 0.02552 3 Au 0.19595 -0.07709 -0.29571 4 Au -0.10415 0.02545 -0.00566 5 Au 0.19839 -0.29562 -0.06805 6 Au 0.06710 0.07170 0.03245 7 Au 0.03565 -0.23878 -0.13091 8 Au 0.07059 0.18016 0.14875 9 Au -0.13328 0.13061 0.34029 10 Au 0.09209 -0.35220 0.22454 11 Au -0.01670 0.10233 0.04313 12 Au 0.03362 -0.01874 -0.06695 13 Au -0.22873 0.32858 0.01856 14 Au -0.03381 0.03230 -0.05515 15 Au -0.24652 0.10623 0.26569 16 Au 0.02340 -0.04883 -0.06251 17 Au 0.23389 -0.05935 0.00555 18 Au 0.06813 0.03327 0.07401 19 Au 0.06576 0.14446 0.17351 20 Au 0.03239 -0.13400 -0.24998 21 Au -0.13800 0.34063 0.13447 22 Au -0.03965 -0.05766 0.03128 23 Au -0.24365 0.26034 0.10316 24 Au 0.02564 -0.06226 -0.04852 25 Au 0.21545 0.00315 -0.05812 26 Au 0.08877 0.22736 -0.35326 27 Au -0.01716 0.04284 0.10324 28 Au 0.03387 -0.06521 -0.01768 29 Au -0.23641 0.02479 0.33203 30 Au -0.04389 0.08374 0.08407 31 Au 0.15654 -0.24497 -0.01224 32 Au 0.15693 -0.01248 -0.24549 33 Au -0.30462 -0.01935 -0.02092 34 Au -0.00129 -0.05864 -0.05886 35 Au -0.20004 -0.11551 0.06645 36 Au -0.20300 0.06633 -0.11797 37 Au 0.73488 -0.34893 -0.35243 38 C 4.87514 4.72966 4.73283 39 O -4.65582 -4.51765 -4.51770 Forces in eV/Ang: 0 Au -0.49342 -0.28106 -0.28132 1 Au 0.02357 0.10920 0.10763 2 Au -0.10718 -0.00884 0.02552 3 Au 0.19595 -0.07709 -0.29571 4 Au -0.10415 0.02545 -0.00566 5 Au 0.19839 -0.29562 -0.06805 6 Au 0.06710 0.07170 0.03245 7 Au 0.03565 -0.23878 -0.13091 8 Au 0.07059 0.18016 0.14875 9 Au -0.13328 0.13061 0.34029 10 Au 0.09209 -0.35220 0.22454 11 Au -0.01670 0.10233 0.04313 12 Au 0.03362 -0.01874 -0.06695 13 Au -0.22873 0.32858 0.01856 14 Au -0.03381 0.03230 -0.05515 15 Au -0.24652 0.10623 0.26569 16 Au 0.02340 -0.04883 -0.06251 17 Au 0.23389 -0.05935 0.00555 18 Au 0.06813 0.03327 0.07401 19 Au 0.06576 0.14446 0.17351 20 Au 0.03239 -0.13400 -0.24998 21 Au -0.13800 0.34063 0.13447 22 Au -0.03965 -0.05766 0.03128 23 Au -0.24365 0.26034 0.10316 24 Au 0.02564 -0.06226 -0.04852 25 Au 0.21545 0.00315 -0.05812 26 Au 0.08877 0.22736 -0.35326 27 Au -0.01716 0.04284 0.10324 28 Au 0.03387 -0.06521 -0.01768 29 Au -0.23641 0.02479 0.33203 30 Au -0.04389 0.08374 0.08407 31 Au 0.15654 -0.24497 -0.01224 32 Au 0.15693 -0.01248 -0.24549 33 Au -0.30462 -0.01935 -0.02092 34 Au -0.00129 -0.05864 -0.05886 35 Au -0.20004 -0.11551 0.06645 36 Au -0.20300 0.06633 -0.11797 37 Au 0.73488 -0.34893 -0.35243 38 C 4.87514 4.72966 4.73283 39 O -4.65582 -4.51765 -4.51770 Positions: 0 Au 11.0764 10.0624 10.0625 1 Au 7.0820 10.0494 10.0495 2 Au 8.9674 12.0258 10.0270 3 Au 9.1309 8.0203 10.0154 4 Au 8.9670 10.0268 12.0257 5 Au 9.1273 10.0176 8.0209 6 Au 8.9516 12.0232 14.0613 7 Au 9.0962 12.0992 5.9841 8 Au 9.0314 8.0179 14.0401 9 Au 9.1001 7.9473 5.9811 10 Au 13.1398 10.0171 12.1096 11 Au 13.1398 10.0277 8.0341 12 Au 5.0876 10.0013 12.0478 13 Au 5.1888 9.9506 7.9929 14 Au 11.0228 14.0172 10.0308 15 Au 11.1139 6.0087 9.9460 16 Au 7.0225 14.0838 9.9713 17 Au 7.1656 5.9608 10.0271 18 Au 8.9556 14.0615 12.0323 19 Au 9.0307 14.0408 8.0191 20 Au 9.0963 5.9841 12.0994 21 Au 9.0999 5.9810 7.9474 22 Au 11.0233 10.0308 14.0172 23 Au 11.1139 9.9460 6.0087 24 Au 7.0221 9.9715 14.0840 25 Au 7.1627 10.0268 5.9611 26 Au 13.1383 12.1110 10.0174 27 Au 13.1393 8.0331 10.0273 28 Au 5.0876 12.0476 10.0012 29 Au 5.1892 7.9928 9.9499 30 Au 11.0968 12.1849 12.1849 31 Au 11.2317 12.1371 7.9262 32 Au 11.2315 7.9261 12.1373 33 Au 11.2147 7.8937 7.8939 34 Au 6.8862 12.1745 12.1745 35 Au 6.8657 12.2147 7.7683 36 Au 6.8656 7.7685 12.2145 37 Au 6.9701 7.8430 7.8430 38 C 14.5615 11.4625 11.4625 39 O 15.3920 12.2257 12.2257 .------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | Au | | | Au Au | | | Au Au Au O | | | Au | | | Au AuAu Au Au C | | | AAu Au Au Au | | | Au Au Au | | | Au | | | Au Au Au AuAu | | | AuAu Au Au Au | | | Au AuAu | | | Au | | | Au Au | | .--------------Au--------------------------------. | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / |/ / *------------------------------------------------* Unit Cell: Periodic Length Points Spacing ----------------------------------------- x-axis no 20.0000 112 0.1786 y-axis no 20.0000 112 0.1786 z-axis no 20.0000 112 0.1786 Using the PBE Exchange-Correlation Functional. Spin-Paired Calculation Au-setup: name : Gold id : b12133f335f6ca0d89c4b1ccaa844e9a Z : 79 valence: 11 core : 68 charge : 0.0 file : /home/camp/askhl/setups/Au.PBE.gz cutoffs: 1.32(comp), 2.33(filt), 2.81(core), lmax=2 valence states: energy radius 6s(1) -5.728 1.323 6p(0) -0.775 1.323 5d(10) -6.891 1.323 *s 21.484 1.323 *p 26.436 1.323 *d 20.321 1.323 C-setup: name : Carbon id : 4aa54d4b901d75f77cc0ea3eec22967b Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/camp/askhl/setups/C.PBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2) -13.751 0.635 2p(2) -5.284 0.635 *s 13.461 0.635 *p 21.927 0.635 *d 0.000 0.635 O-setup: name : Oxygen id : c7d727ddbf81696289a2bba6bb064aec Z : 8 valence: 6 core : 2 charge : 0.0 file : /home/camp/askhl/setups/O.PBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -23.961 0.741 2p(4) -9.029 0.741 *s 3.251 0.741 *p 18.182 0.741 *d 0.000 0.741 Total Charge: 0.000000 Fermi Temperature: 0.010000 Mode: lcao Eigen Solver: lcao (direct) Diagonalizer: Lapack Inverse Cholesky: Lapack Poisson Solver: GaussSeidel (Mehrstellen finite-difference stencil) Interpolation: 6th Order Reference Energy: -19633809.731714 Gamma Point Calculation Using Domain Decomposition: 2 x 2 x 1 1 k-point in the Irreducible Part of the Brillouin Zone (total: 1) Linear Mixing Parameter: 0.1 Pulay Mixing with 5 Old Densities Damping of Long Wave Oscillations: 100 Convergence Criteria: Total Energy Change per Atom: 0.001 eV / atom Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 250 Bands to Converge: Occupied States Only Number of Valence Electrons: 428 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 06:32:08 -78.09387 3 6 iter: 2 06:32:34 -2.4 -77.96700 5 5 iter: 3 06:32:56 -2.8 -77.95476 3 3 iter: 4 06:33:19 -3.0 -77.95034 2 3 iter: 5 06:33:41 -3.1 -77.94952 3 3 iter: 6 06:34:04 -3.3 -77.94890 2 3 iter: 7 06:34:24 -3.6 -77.94775 2 2 iter: 8 06:34:45 -3.9 -77.94798 2 2 iter: 9 06:35:06 -4.1 -77.94831 2 2 ------------------------------------ Converged After 9 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -19633809.73171) ------------------------- Kinetic: -491.12102 Potential: +466.51685 External: +0.00000 XC: -54.65419 Entropy (-ST): -0.00208 Local: +1.31109 ------------------------- Free Energy: -77.94935 Zero Kelvin: -77.94831 Fermi Level: -4.43285261514 Band Eigenvalues Occupancy 0 -24.81552 2.00000 1 -14.67699 2.00000 2 -12.98652 2.00000 3 -11.84313 2.00000 4 -11.77080 2.00000 5 -11.75520 2.00000 6 -11.04544 2.00000 7 -11.02388 2.00000 8 -11.02160 2.00000 9 -10.92991 2.00000 10 -10.91990 2.00000 11 -10.88452 2.00000 12 -10.82110 2.00000 13 -10.77063 2.00000 14 -10.76186 2.00000 15 -10.73634 2.00000 16 -10.67323 2.00000 17 -10.54130 2.00000 18 -10.54018 2.00000 19 -10.49132 2.00000 20 -10.41817 2.00000 21 -10.38985 2.00000 22 -10.33361 2.00000 23 -10.31118 2.00000 24 -10.25477 2.00000 25 -10.20593 2.00000 26 -10.15203 2.00000 27 -10.14573 2.00000 28 -10.10730 2.00000 29 -10.08250 2.00000 30 -10.05040 2.00000 31 -10.04495 2.00000 32 -10.00347 2.00000 33 -9.98534 2.00000 34 -9.98277 2.00000 35 -9.98105 2.00000 36 -9.97101 2.00000 37 -9.95262 2.00000 38 -9.93344 2.00000 39 -9.91560 2.00000 40 -9.91157 2.00000 41 -9.87518 2.00000 42 -9.83341 2.00000 43 -9.81188 2.00000 44 -9.78280 2.00000 45 -9.77221 2.00000 46 -9.66917 2.00000 47 -9.62412 2.00000 48 -9.58990 2.00000 49 -9.58217 2.00000 50 -9.54819 2.00000 51 -9.52405 2.00000 52 -9.48441 2.00000 53 -9.44016 2.00000 54 -9.38633 2.00000 55 -9.32248 2.00000 56 -9.31270 2.00000 57 -9.29967 2.00000 58 -9.26798 2.00000 59 -9.25397 2.00000 60 -9.24888 2.00000 61 -9.22775 2.00000 62 -9.20723 2.00000 63 -9.19722 2.00000 64 -9.17373 2.00000 65 -9.17174 2.00000 66 -9.15334 2.00000 67 -9.13279 2.00000 68 -9.13181 2.00000 69 -9.10749 2.00000 70 -9.09040 2.00000 71 -9.08549 2.00000 72 -9.05964 2.00000 73 -9.04249 2.00000 74 -9.03808 2.00000 75 -9.01717 2.00000 76 -8.97830 2.00000 77 -8.91762 2.00000 78 -8.91390 2.00000 79 -8.90015 2.00000 80 -8.87404 2.00000 81 -8.84400 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2.00000 178 -6.94638 2.00000 179 -6.94087 2.00000 180 -6.92601 2.00000 181 -6.92380 2.00000 182 -6.92125 2.00000 183 -6.91339 2.00000 184 -6.91032 2.00000 185 -6.90404 2.00000 186 -6.86332 2.00000 187 -6.86318 2.00000 188 -6.81272 2.00000 189 -6.80828 2.00000 190 -6.73661 2.00000 191 -6.71054 2.00000 192 -6.67748 2.00000 193 -6.65746 2.00000 194 -6.64624 2.00000 195 -6.63444 2.00000 196 -6.62725 2.00000 197 -6.57641 2.00000 198 -6.57287 2.00000 199 -6.53006 2.00000 200 -6.52235 2.00000 201 -6.42709 2.00000 202 -6.42009 2.00000 203 -6.41186 2.00000 204 -6.36420 2.00000 205 -6.00117 2.00000 206 -5.94179 2.00000 207 -5.79598 2.00000 208 -5.77881 2.00000 209 -5.76542 2.00000 210 -5.59896 2.00000 211 -5.21463 2.00000 212 -4.59111 2.00000 213 -4.47973 1.98175 214 -4.38595 0.01820 215 -4.32709 0.00005 216 -4.16304 0.00000 217 -4.05443 0.00000 218 -4.05348 0.00000 219 -3.82858 0.00000 220 -3.74094 0.00000 221 -3.71864 0.00000 222 -3.60667 0.00000 223 -3.13754 0.00000 224 -3.03866 0.00000 225 -2.45568 0.00000 226 -2.44559 0.00000 227 -2.28588 0.00000 228 -2.15370 0.00000 229 -1.96292 0.00000 230 -1.87662 0.00000 231 -1.63977 0.00000 232 -1.34586 0.00000 233 -1.14798 0.00000 234 -1.14029 0.00000 235 -0.60143 0.00000 236 -0.58560 0.00000 237 -0.32680 0.00000 238 -0.25625 0.00000 239 0.48129 0.00000 240 0.51282 0.00000 241 0.76203 0.00000 242 0.77032 0.00000 243 0.91014 0.00000 244 1.03046 0.00000 245 1.14754 0.00000 246 1.18980 0.00000 247 1.23017 0.00000 248 1.50109 0.00000 249 1.63173 0.00000 Total Charge: 0.000000 electrons Dipole Moment: [-0.76730137 -0.22262279 -0.22396666] Forces in eV/Ang: 0 Au -0.17860 -0.09892 -0.10272 1 Au 0.14843 -0.23089 -0.22621 2 Au 0.39370 0.01837 -0.08637 3 Au -0.12227 0.06579 0.04325 4 Au 0.39797 -0.10689 -0.00076 5 Au -0.09798 0.02961 0.05173 6 Au 0.12655 0.10499 0.14022 7 Au 0.11628 -0.25983 0.09941 8 Au 0.11234 -0.07873 -0.08824 9 Au -0.01727 0.15356 -0.13500 10 Au 0.15210 -0.18495 0.08803 11 Au -0.13695 -0.03258 -0.02958 12 Au -0.09052 -0.09773 -0.07195 13 Au -0.26412 0.44217 -0.01488 14 Au -0.14410 -0.22756 0.06127 15 Au -0.10099 -0.05323 0.40999 16 Au -0.24786 0.14864 0.05370 17 Au 0.10513 -0.07897 0.05129 18 Au 0.10401 0.12267 0.06779 19 Au 0.11751 -0.09289 -0.08817 20 Au 0.11769 0.09782 -0.25906 21 Au -0.01438 -0.13861 0.14577 22 Au -0.13466 0.05548 -0.23141 23 Au -0.10705 0.40801 -0.03988 24 Au -0.26622 0.02622 0.15290 25 Au 0.11622 0.05102 -0.08616 26 Au 0.16331 0.08286 -0.17880 27 Au -0.13408 -0.02790 -0.03068 28 Au -0.09019 -0.06978 -0.09614 29 Au -0.26182 -0.01896 0.44569 30 Au 0.04719 -0.07704 -0.07083 31 Au -0.22530 -0.04811 -0.05866 32 Au -0.21839 -0.05580 -0.04893 33 Au 0.23826 0.10656 0.09510 34 Au -0.20625 0.06040 0.04601 35 Au 0.06062 0.05768 -0.01468 36 Au 0.06221 -0.01554 0.05477 37 Au 0.36951 -0.21821 -0.21725 38 C 4.92074 4.91207 4.90440 39 O -4.86107 -4.68692 -4.68661 Forces in eV/Ang: 0 Au -0.17860 -0.09892 -0.10272 1 Au 0.14843 -0.23089 -0.22621 2 Au 0.39370 0.01837 -0.08637 3 Au -0.12227 0.06579 0.04325 4 Au 0.39797 -0.10689 -0.00076 5 Au -0.09798 0.02961 0.05173 6 Au 0.12655 0.10499 0.14022 7 Au 0.11628 -0.25983 0.09941 8 Au 0.11234 -0.07873 -0.08824 9 Au -0.01727 0.15356 -0.13500 10 Au 0.15210 -0.18495 0.08803 11 Au -0.13695 -0.03258 -0.02958 12 Au -0.09052 -0.09773 -0.07195 13 Au -0.26412 0.44217 -0.01488 14 Au -0.14410 -0.22756 0.06127 15 Au -0.10099 -0.05323 0.40999 16 Au -0.24786 0.14864 0.05370 17 Au 0.10513 -0.07897 0.05129 18 Au 0.10401 0.12267 0.06779 19 Au 0.11751 -0.09289 -0.08817 20 Au 0.11769 0.09782 -0.25906 21 Au -0.01438 -0.13861 0.14577 22 Au -0.13466 0.05548 -0.23141 23 Au -0.10705 0.40801 -0.03988 24 Au -0.26622 0.02622 0.15290 25 Au 0.11622 0.05102 -0.08616 26 Au 0.16331 0.08286 -0.17880 27 Au -0.13408 -0.02790 -0.03068 28 Au -0.09019 -0.06978 -0.09614 29 Au -0.26182 -0.01896 0.44569 30 Au 0.04719 -0.07704 -0.07083 31 Au -0.22530 -0.04811 -0.05866 32 Au -0.21839 -0.05580 -0.04893 33 Au 0.23826 0.10656 0.09510 34 Au -0.20625 0.06040 0.04601 35 Au 0.06062 0.05768 -0.01468 36 Au 0.06221 -0.01554 0.05477 37 Au 0.36951 -0.21821 -0.21725 38 C 4.92074 4.91207 4.90440 39 O -4.86107 -4.68692 -4.68661 Positions: 0 Au 11.0791 10.0630 10.0631 1 Au 7.0839 10.0477 10.0478 2 Au 9.0073 12.0257 10.0292 3 Au 9.0980 8.0261 10.0375 4 Au 9.0070 10.0293 12.0257 5 Au 9.0946 10.0399 8.0265 6 Au 8.9638 12.0576 14.0623 7 Au 9.1041 12.0712 5.9848 8 Au 9.0268 7.9873 14.0238 9 Au 9.1153 7.9551 5.9642 10 Au 13.1637 9.9989 12.0833 11 Au 13.1222 10.0167 7.9999 12 Au 5.0776 9.9715 12.0231 13 Au 5.1757 9.9866 8.0045 14 Au 11.0154 13.9820 10.0483 15 Au 11.1347 5.9838 9.9694 16 Au 6.9943 14.0924 9.9984 17 Au 7.1258 5.9640 10.0238 18 Au 8.9582 14.0619 12.0449 19 Au 9.0272 14.0221 7.9840 20 Au 9.1053 5.9848 12.0665 21 Au 9.1154 5.9640 7.9553 22 Au 11.0155 10.0482 13.9820 23 Au 11.1341 9.9706 5.9845 24 Au 6.9940 9.9987 14.0926 25 Au 7.1230 10.0234 5.9644 26 Au 13.1626 12.0844 10.0001 27 Au 13.1217 7.9989 10.0164 28 Au 5.0775 12.0230 9.9713 29 Au 5.1759 8.0043 9.9859 30 Au 11.1235 12.1639 12.1638 31 Au 11.2372 12.1345 7.9272 32 Au 11.2382 7.9274 12.1343 33 Au 11.1926 7.8838 7.8842 34 Au 6.8513 12.1883 12.1883 35 Au 6.8806 12.2303 7.7657 36 Au 6.8811 7.7657 12.2308 37 Au 6.9480 7.8496 7.8496 38 C 14.5778 11.4366 11.4367 39 O 15.4204 12.2058 12.2058 .------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | Au | | | Au Au | | | Au Au Au O | | | Au | | | Au AuAu Au Au C | | | AuAu Au Au Au | | | Au Au Au | | | Au | | | Au Au Au AuAu | | | AuAu Au Au Au | | | Au AuAu | | | Au | | | Au Au | | .--------------Au--------------------------------. | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / |/ / *------------------------------------------------* Unit Cell: Periodic Length Points Spacing ----------------------------------------- x-axis no 20.0000 112 0.1786 y-axis no 20.0000 112 0.1786 z-axis no 20.0000 112 0.1786 Using the PBE Exchange-Correlation Functional. Spin-Paired Calculation Au-setup: name : Gold id : b12133f335f6ca0d89c4b1ccaa844e9a Z : 79 valence: 11 core : 68 charge : 0.0 file : /home/camp/askhl/setups/Au.PBE.gz cutoffs: 1.32(comp), 2.33(filt), 2.81(core), lmax=2 valence states: energy radius 6s(1) -5.728 1.323 6p(0) -0.775 1.323 5d(10) -6.891 1.323 *s 21.484 1.323 *p 26.436 1.323 *d 20.321 1.323 C-setup: name : Carbon id : 4aa54d4b901d75f77cc0ea3eec22967b Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/camp/askhl/setups/C.PBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2) -13.751 0.635 2p(2) -5.284 0.635 *s 13.461 0.635 *p 21.927 0.635 *d 0.000 0.635 O-setup: name : Oxygen id : c7d727ddbf81696289a2bba6bb064aec Z : 8 valence: 6 core : 2 charge : 0.0 file : /home/camp/askhl/setups/O.PBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -23.961 0.741 2p(4) -9.029 0.741 *s 3.251 0.741 *p 18.182 0.741 *d 0.000 0.741 Total Charge: 0.000000 Fermi Temperature: 0.010000 Mode: lcao Eigen Solver: lcao (direct) Diagonalizer: Lapack Inverse Cholesky: Lapack Poisson Solver: GaussSeidel (Mehrstellen finite-difference stencil) Interpolation: 6th Order Reference Energy: -19633809.731714 Gamma Point Calculation Using Domain Decomposition: 2 x 2 x 1 1 k-point in the Irreducible Part of the Brillouin Zone (total: 1) Linear Mixing Parameter: 0.1 Pulay Mixing with 5 Old Densities Damping of Long Wave Oscillations: 100 Convergence Criteria: Total Energy Change per Atom: 0.001 eV / atom Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 250 Bands to Converge: Occupied States Only Number of Valence Electrons: 428 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 06:36:01 -77.92474 4 5 iter: 2 06:36:25 -2.7 -77.89187 3 4 iter: 3 06:36:47 -3.0 -77.88134 2 3 iter: 4 06:37:09 -3.1 -77.87660 2 3 iter: 5 06:37:29 -3.3 -77.87463 2 2 iter: 6 06:37:51 -3.5 -77.87567 2 3 iter: 7 06:38:12 -3.8 -77.87558 2 2 iter: 8 06:38:32 -4.0 -77.87535 1 2 iter: 9 06:38:52 -4.2 -77.87526 2 2 ------------------------------------ Converged After 9 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -19633809.73171) ------------------------- Kinetic: -500.63434 Potential: +474.98730 External: +0.00000 XC: -53.49859 Entropy (-ST): -0.00327 Local: +1.27199 ------------------------- Free Energy: -77.87690 Zero Kelvin: -77.87526 Fermi Level: -4.4272861255 Band Eigenvalues Occupancy 0 -24.61621 2.00000 1 -14.74231 2.00000 2 -12.97498 2.00000 3 -11.80640 2.00000 4 -11.76231 2.00000 5 -11.74706 2.00000 6 -11.03600 2.00000 7 -11.02538 2.00000 8 -10.99236 2.00000 9 -10.92864 2.00000 10 -10.89074 2.00000 11 -10.87160 2.00000 12 -10.80990 2.00000 13 -10.77795 2.00000 14 -10.73373 2.00000 15 -10.72916 2.00000 16 -10.64968 2.00000 17 -10.53392 2.00000 18 -10.52973 2.00000 19 -10.48256 2.00000 20 -10.42755 2.00000 21 -10.38168 2.00000 22 -10.33381 2.00000 23 -10.27083 2.00000 24 -10.22856 2.00000 25 -10.22645 2.00000 26 -10.13006 2.00000 27 -10.12909 2.00000 28 -10.09926 2.00000 29 -10.08773 2.00000 30 -10.03790 2.00000 31 -10.02057 2.00000 32 -10.00545 2.00000 33 -9.99374 2.00000 34 -9.96165 2.00000 35 -9.95569 2.00000 36 -9.93846 2.00000 37 -9.92653 2.00000 38 -9.90538 2.00000 39 -9.89908 2.00000 40 -9.86735 2.00000 41 -9.85800 2.00000 42 -9.82709 2.00000 43 -9.81346 2.00000 44 -9.79295 2.00000 45 -9.78032 2.00000 46 -9.65637 2.00000 47 -9.59545 2.00000 48 -9.58250 2.00000 49 -9.57321 2.00000 50 -9.55054 2.00000 51 -9.50083 2.00000 52 -9.48488 2.00000 53 -9.40069 2.00000 54 -9.36908 2.00000 55 -9.31515 2.00000 56 -9.29208 2.00000 57 -9.29085 2.00000 58 -9.28006 2.00000 59 -9.23566 2.00000 60 -9.23435 2.00000 61 -9.21489 2.00000 62 -9.20446 2.00000 63 -9.17958 2.00000 64 -9.17341 2.00000 65 -9.16580 2.00000 66 -9.14927 2.00000 67 -9.14340 2.00000 68 -9.10158 2.00000 69 -9.09818 2.00000 70 -9.08910 2.00000 71 -9.07978 2.00000 72 -9.04088 2.00000 73 -9.03690 2.00000 74 -9.03485 2.00000 75 -8.99552 2.00000 76 -8.95435 2.00000 77 -8.92363 2.00000 78 -8.91910 2.00000 79 -8.87398 2.00000 80 -8.86521 2.00000 81 -8.83373 2.00000 82 -8.76905 2.00000 83 -8.76113 2.00000 84 -8.74708 2.00000 85 -8.73565 2.00000 86 -8.70883 2.00000 87 -8.69267 2.00000 88 -8.64814 2.00000 89 -8.63947 2.00000 90 -8.58684 2.00000 91 -8.55570 2.00000 92 -8.54183 2.00000 93 -8.46973 2.00000 94 -8.46774 2.00000 95 -8.46177 2.00000 96 -8.39576 2.00000 97 -8.39562 2.00000 98 -8.38836 2.00000 99 -8.35517 2.00000 100 -8.34744 2.00000 101 -8.30715 2.00000 102 -8.30189 2.00000 103 -8.29300 2.00000 104 -8.29162 2.00000 105 -8.27533 2.00000 106 -8.25464 2.00000 107 -8.24786 2.00000 108 -8.24572 2.00000 109 -8.22309 2.00000 110 -8.19634 2.00000 111 -8.16705 2.00000 112 -8.15583 2.00000 113 -8.13496 2.00000 114 -8.10570 2.00000 115 -8.10211 2.00000 116 -8.09433 2.00000 117 -8.07766 2.00000 118 -8.06359 2.00000 119 -8.02919 2.00000 120 -8.02028 2.00000 121 -8.00792 2.00000 122 -7.98843 2.00000 123 -7.96849 2.00000 124 -7.96683 2.00000 125 -7.76099 2.00000 126 -7.67337 2.00000 127 -7.67204 2.00000 128 -7.65101 2.00000 129 -7.64489 2.00000 130 -7.61381 2.00000 131 -7.60975 2.00000 132 -7.58533 2.00000 133 -7.56343 2.00000 134 -7.54682 2.00000 135 -7.52696 2.00000 136 -7.52380 2.00000 137 -7.50953 2.00000 138 -7.49324 2.00000 139 -7.46207 2.00000 140 -7.45469 2.00000 141 -7.44481 2.00000 142 -7.38816 2.00000 143 -7.37365 2.00000 144 -7.35824 2.00000 145 -7.35191 2.00000 146 -7.34212 2.00000 147 -7.32411 2.00000 148 -7.31405 2.00000 149 -7.29519 2.00000 150 -7.27376 2.00000 151 -7.24949 2.00000 152 -7.22544 2.00000 153 -7.22489 2.00000 154 -7.21808 2.00000 155 -7.21510 2.00000 156 -7.17312 2.00000 157 -7.16189 2.00000 158 -7.11848 2.00000 159 -7.11059 2.00000 160 -7.08207 2.00000 161 -7.06708 2.00000 162 -7.05882 2.00000 163 -7.05839 2.00000 164 -7.04846 2.00000 165 -7.03780 2.00000 166 -7.02630 2.00000 167 -7.01826 2.00000 168 -7.00984 2.00000 169 -7.00762 2.00000 170 -7.00098 2.00000 171 -6.99618 2.00000 172 -6.99377 2.00000 173 -6.99021 2.00000 174 -6.97838 2.00000 175 -6.97285 2.00000 176 -6.96738 2.00000 177 -6.95933 2.00000 178 -6.95387 2.00000 179 -6.95066 2.00000 180 -6.94264 2.00000 181 -6.93175 2.00000 182 -6.92384 2.00000 183 -6.90957 2.00000 184 -6.90892 2.00000 185 -6.90051 2.00000 186 -6.87391 2.00000 187 -6.85877 2.00000 188 -6.83690 2.00000 189 -6.80796 2.00000 190 -6.73689 2.00000 191 -6.70083 2.00000 192 -6.69211 2.00000 193 -6.67484 2.00000 194 -6.64331 2.00000 195 -6.63014 2.00000 196 -6.62190 2.00000 197 -6.58990 2.00000 198 -6.58516 2.00000 199 -6.53427 2.00000 200 -6.52961 2.00000 201 -6.43190 2.00000 202 -6.42926 2.00000 203 -6.42432 2.00000 204 -6.36598 2.00000 205 -6.00094 2.00000 206 -5.93549 2.00000 207 -5.79870 2.00000 208 -5.79145 2.00000 209 -5.77654 2.00000 210 -5.60440 2.00000 211 -5.21289 2.00000 212 -4.61490 2.00000 213 -4.46864 1.96852 214 -4.38572 0.03085 215 -4.34661 0.00063 216 -4.16241 0.00000 217 -4.06890 0.00000 218 -4.06723 0.00000 219 -3.82632 0.00000 220 -3.76525 0.00000 221 -3.73079 0.00000 222 -3.61643 0.00000 223 -3.13907 0.00000 224 -3.06560 0.00000 225 -2.48583 0.00000 226 -2.43744 0.00000 227 -2.29132 0.00000 228 -2.19289 0.00000 229 -1.97319 0.00000 230 -1.86072 0.00000 231 -1.65953 0.00000 232 -1.35387 0.00000 233 -1.15949 0.00000 234 -1.14537 0.00000 235 -0.58928 0.00000 236 -0.56646 0.00000 237 -0.33114 0.00000 238 -0.29579 0.00000 239 0.50715 0.00000 240 0.52889 0.00000 241 0.76048 0.00000 242 0.76711 0.00000 243 0.88902 0.00000 244 1.03707 0.00000 245 1.12986 0.00000 246 1.23017 0.00000 247 1.24522 0.00000 248 1.45608 0.00000 249 1.64971 0.00000 Total Charge: -0.000000 electrons Dipole Moment: [-0.80526555 -0.23570664 -0.23574522] Forces in eV/Ang: 0 Au -0.12541 -0.28857 -0.29218 1 Au 0.28871 -0.01413 -0.00833 2 Au -0.14613 0.08817 0.01756 3 Au 0.14254 -0.08534 -0.27235 4 Au -0.14418 0.03093 0.10485 5 Au 0.15839 -0.28075 -0.10297 6 Au 0.01922 -0.04815 0.03275 7 Au 0.08722 -0.29189 -0.03730 8 Au 0.10292 0.17254 0.00047 9 Au -0.17831 0.23033 0.10925 10 Au 0.13846 -0.26129 0.14874 11 Au -0.09053 -0.12975 0.10673 12 Au -0.04050 0.08066 0.07867 13 Au -0.24874 0.18008 -0.01891 14 Au -0.05313 0.01196 -0.09451 15 Au -0.27921 0.10428 0.25147 16 Au 0.02585 -0.09841 -0.05503 17 Au 0.22445 -0.09665 0.00232 18 Au 0.05032 0.05540 0.00729 19 Au 0.09855 0.01995 0.19376 20 Au 0.08992 -0.01998 -0.25844 21 Au -0.18083 0.10183 0.21944 22 Au -0.06063 -0.08266 0.00604 23 Au -0.28756 0.24775 0.11388 24 Au 0.05147 -0.02340 -0.10281 25 Au 0.24189 0.00780 -0.10508 26 Au 0.14102 0.14394 -0.26481 27 Au -0.08455 0.10796 -0.13197 28 Au -0.04125 0.08047 0.08294 29 Au -0.24371 -0.02327 0.18619 30 Au -0.00795 0.06207 0.06195 31 Au -0.18726 -0.04342 -0.10214 32 Au -0.19895 -0.10272 -0.03626 33 Au 0.17315 0.23327 0.21924 34 Au -0.01474 -0.07090 -0.05468 35 Au -0.04443 0.03301 0.03717 36 Au -0.04062 0.03604 0.02504 37 Au 0.53129 -0.24880 -0.24614 38 C 5.20453 5.01617 5.01562 39 O -5.03761 -4.81267 -4.81258 Forces in eV/Ang: 0 Au -0.12541 -0.28857 -0.29218 1 Au 0.28871 -0.01413 -0.00833 2 Au -0.14613 0.08817 0.01756 3 Au 0.14254 -0.08534 -0.27235 4 Au -0.14418 0.03093 0.10485 5 Au 0.15839 -0.28075 -0.10297 6 Au 0.01922 -0.04815 0.03275 7 Au 0.08722 -0.29189 -0.03730 8 Au 0.10292 0.17254 0.00047 9 Au -0.17831 0.23033 0.10925 10 Au 0.13846 -0.26129 0.14874 11 Au -0.09053 -0.12975 0.10673 12 Au -0.04050 0.08066 0.07867 13 Au -0.24874 0.18008 -0.01891 14 Au -0.05313 0.01196 -0.09451 15 Au -0.27921 0.10428 0.25147 16 Au 0.02585 -0.09841 -0.05503 17 Au 0.22445 -0.09665 0.00232 18 Au 0.05032 0.05540 0.00729 19 Au 0.09855 0.01995 0.19376 20 Au 0.08992 -0.01998 -0.25844 21 Au -0.18083 0.10183 0.21944 22 Au -0.06063 -0.08266 0.00604 23 Au -0.28756 0.24775 0.11388 24 Au 0.05147 -0.02340 -0.10281 25 Au 0.24189 0.00780 -0.10508 26 Au 0.14102 0.14394 -0.26481 27 Au -0.08455 0.10796 -0.13197 28 Au -0.04125 0.08047 0.08294 29 Au -0.24371 -0.02327 0.18619 30 Au -0.00795 0.06207 0.06195 31 Au -0.18726 -0.04342 -0.10214 32 Au -0.19895 -0.10272 -0.03626 33 Au 0.17315 0.23327 0.21924 34 Au -0.01474 -0.07090 -0.05468 35 Au -0.04443 0.03301 0.03717 36 Au -0.04062 0.03604 0.02504 37 Au 0.53129 -0.24880 -0.24614 38 C 5.20453 5.01617 5.01562 39 O -5.03761 -4.81267 -4.81258 Positions: 0 Au 11.0720 10.0621 10.0622 1 Au 7.0803 10.0512 10.0513 2 Au 8.9674 12.0263 10.0272 3 Au 9.1192 8.0217 10.0235 4 Au 8.9670 10.0271 12.0262 5 Au 9.1232 10.0207 8.0209 6 Au 8.9504 12.0199 14.0618 7 Au 9.0939 12.1050 5.9839 8 Au 9.0324 8.0226 14.0419 9 Au 9.0943 7.9450 5.9861 10 Au 13.1616 10.0006 12.0876 11 Au 13.1251 10.0173 8.0045 12 Au 5.0863 10.0017 12.0478 13 Au 5.1884 9.9505 7.9927 14 Au 11.0173 13.9923 10.0433 15 Au 11.1136 6.0087 9.9464 16 Au 6.9966 14.0916 9.9952 17 Au 7.1277 5.9636 10.0242 18 Au 8.9555 14.0622 12.0310 19 Au 9.0310 14.0403 8.0194 20 Au 9.0942 5.9840 12.1049 21 Au 9.0941 5.9859 7.9450 22 Au 11.0167 10.0450 13.9890 23 Au 11.1135 9.9465 6.0088 24 Au 6.9996 9.9926 14.0907 25 Au 7.1357 10.0247 5.9632 26 Au 13.1553 12.0944 10.0054 27 Au 13.1257 8.0057 10.0177 28 Au 5.0863 12.0476 10.0016 29 Au 5.1888 7.9926 9.9499 30 Au 11.0963 12.1846 12.1846 31 Au 11.2359 12.1347 7.9272 32 Au 11.2356 7.9272 12.1351 33 Au 11.2151 7.8946 7.8948 34 Au 6.8618 12.1835 12.1836 35 Au 6.8603 12.2086 7.7689 36 Au 6.8603 7.7691 12.2083 37 Au 6.9775 7.8415 7.8414 38 C 14.5941 11.4108 11.4108 39 O 15.4488 12.1859 12.1859 .------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | Au | | | Au Au | | | Au Au Au O | | | Au | | | Au AuAu Au Au C | | | AAu Au Au Au | | | Au Au Au | | | Au | | | Au Au Au AuAu | | | AuAu Au Au Au | | | Au AuAu | | | Au | | | Au Au | | .--------------Au--------------------------------. | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / |/ / *------------------------------------------------* Unit Cell: Periodic Length Points Spacing ----------------------------------------- x-axis no 20.0000 112 0.1786 y-axis no 20.0000 112 0.1786 z-axis no 20.0000 112 0.1786 Using the PBE Exchange-Correlation Functional. Spin-Paired Calculation Au-setup: name : Gold id : b12133f335f6ca0d89c4b1ccaa844e9a Z : 79 valence: 11 core : 68 charge : 0.0 file : /home/camp/askhl/setups/Au.PBE.gz cutoffs: 1.32(comp), 2.33(filt), 2.81(core), lmax=2 valence states: energy radius 6s(1) -5.728 1.323 6p(0) -0.775 1.323 5d(10) -6.891 1.323 *s 21.484 1.323 *p 26.436 1.323 *d 20.321 1.323 C-setup: name : Carbon id : 4aa54d4b901d75f77cc0ea3eec22967b Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/camp/askhl/setups/C.PBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2) -13.751 0.635 2p(2) -5.284 0.635 *s 13.461 0.635 *p 21.927 0.635 *d 0.000 0.635 O-setup: name : Oxygen id : c7d727ddbf81696289a2bba6bb064aec Z : 8 valence: 6 core : 2 charge : 0.0 file : /home/camp/askhl/setups/O.PBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -23.961 0.741 2p(4) -9.029 0.741 *s 3.251 0.741 *p 18.182 0.741 *d 0.000 0.741 Total Charge: 0.000000 Fermi Temperature: 0.010000 Mode: lcao Eigen Solver: lcao (direct) Diagonalizer: Lapack Inverse Cholesky: Lapack Poisson Solver: GaussSeidel (Mehrstellen finite-difference stencil) Interpolation: 6th Order Reference Energy: -19633809.731714 Gamma Point Calculation Using Domain Decomposition: 2 x 2 x 1 1 k-point in the Irreducible Part of the Brillouin Zone (total: 1) Linear Mixing Parameter: 0.1 Pulay Mixing with 5 Old Densities Damping of Long Wave Oscillations: 100 Convergence Criteria: Total Energy Change per Atom: 0.001 eV / atom Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 250 Bands to Converge: Occupied States Only Number of Valence Electrons: 428 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 06:39:49 -77.77878 4 5 iter: 2 06:40:15 -2.6 -77.71869 5 5 iter: 3 06:40:37 -2.9 -77.71131 2 3 iter: 4 06:41:00 -3.1 -77.70845 3 3 iter: 5 06:41:22 -3.3 -77.70804 2 3 iter: 6 06:41:43 -3.5 -77.70800 2 2 iter: 7 06:42:04 -3.8 -77.70737 2 2 iter: 8 06:42:24 -4.0 -77.70706 2 2 ------------------------------------ Converged After 8 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -19633809.73171) ------------------------- Kinetic: -494.37440 Potential: +469.43539 External: +0.00000 XC: -54.07457 Entropy (-ST): -0.00140 Local: +1.30723 ------------------------- Free Energy: -77.70776 Zero Kelvin: -77.70706 Fermi Level: -4.43875959827 Band Eigenvalues Occupancy 0 -24.42151 2.00000 1 -14.70740 2.00000 2 -12.99265 2.00000 3 -11.84031 2.00000 4 -11.78414 2.00000 5 -11.75766 2.00000 6 -11.05121 2.00000 7 -11.02561 2.00000 8 -11.00195 2.00000 9 -10.92640 2.00000 10 -10.92307 2.00000 11 -10.83775 2.00000 12 -10.82305 2.00000 13 -10.77872 2.00000 14 -10.77046 2.00000 15 -10.73682 2.00000 16 -10.66614 2.00000 17 -10.54290 2.00000 18 -10.54106 2.00000 19 -10.49522 2.00000 20 -10.43225 2.00000 21 -10.39132 2.00000 22 -10.34524 2.00000 23 -10.31126 2.00000 24 -10.25846 2.00000 25 -10.22229 2.00000 26 -10.16617 2.00000 27 -10.15622 2.00000 28 -10.10717 2.00000 29 -10.09356 2.00000 30 -10.05411 2.00000 31 -10.04377 2.00000 32 -10.01648 2.00000 33 -9.99457 2.00000 34 -9.99018 2.00000 35 -9.98375 2.00000 36 -9.97824 2.00000 37 -9.94605 2.00000 38 -9.92634 2.00000 39 -9.92227 2.00000 40 -9.91544 2.00000 41 -9.88411 2.00000 42 -9.84084 2.00000 43 -9.80209 2.00000 44 -9.79433 2.00000 45 -9.77630 2.00000 46 -9.66345 2.00000 47 -9.63005 2.00000 48 -9.59811 2.00000 49 -9.58117 2.00000 50 -9.55166 2.00000 51 -9.54284 2.00000 52 -9.48331 2.00000 53 -9.45040 2.00000 54 -9.38094 2.00000 55 -9.33406 2.00000 56 -9.32688 2.00000 57 -9.31502 2.00000 58 -9.27738 2.00000 59 -9.25545 2.00000 60 -9.25073 2.00000 61 -9.22935 2.00000 62 -9.21949 2.00000 63 -9.20012 2.00000 64 -9.18885 2.00000 65 -9.17364 2.00000 66 -9.16747 2.00000 67 -9.13954 2.00000 68 -9.13633 2.00000 69 -9.11578 2.00000 70 -9.09525 2.00000 71 -9.08973 2.00000 72 -9.06832 2.00000 73 -9.05284 2.00000 74 -9.05190 2.00000 75 -9.01958 2.00000 76 -8.97806 2.00000 77 -8.93038 2.00000 78 -8.92375 2.00000 79 -8.89296 2.00000 80 -8.87719 2.00000 81 -8.83878 2.00000 82 -8.77820 2.00000 83 -8.75733 2.00000 84 -8.75505 2.00000 85 -8.73546 2.00000 86 -8.70243 2.00000 87 -8.70008 2.00000 88 -8.67415 2.00000 89 -8.65729 2.00000 90 -8.60332 2.00000 91 -8.57184 2.00000 92 -8.54837 2.00000 93 -8.50484 2.00000 94 -8.47095 2.00000 95 -8.46155 2.00000 96 -8.43645 2.00000 97 -8.40782 2.00000 98 -8.39491 2.00000 99 -8.37761 2.00000 100 -8.36435 2.00000 101 -8.32200 2.00000 102 -8.30754 2.00000 103 -8.30565 2.00000 104 -8.28651 2.00000 105 -8.26325 2.00000 106 -8.26227 2.00000 107 -8.24533 2.00000 108 -8.24219 2.00000 109 -8.22602 2.00000 110 -8.21305 2.00000 111 -8.17401 2.00000 112 -8.16308 2.00000 113 -8.13107 2.00000 114 -8.12017 2.00000 115 -8.11885 2.00000 116 -8.11234 2.00000 117 -8.08175 2.00000 118 -8.05865 2.00000 119 -8.05309 2.00000 120 -8.03456 2.00000 121 -8.01123 2.00000 122 -7.99765 2.00000 123 -7.99080 2.00000 124 -7.97415 2.00000 125 -7.78426 2.00000 126 -7.67900 2.00000 127 -7.66381 2.00000 128 -7.65329 2.00000 129 -7.65128 2.00000 130 -7.63717 2.00000 131 -7.63581 2.00000 132 -7.59007 2.00000 133 -7.56450 2.00000 134 -7.55582 2.00000 135 -7.54358 2.00000 136 -7.53502 2.00000 137 -7.51885 2.00000 138 -7.50023 2.00000 139 -7.46401 2.00000 140 -7.45109 2.00000 141 -7.44344 2.00000 142 -7.40035 2.00000 143 -7.38247 2.00000 144 -7.37704 2.00000 145 -7.35995 2.00000 146 -7.33915 2.00000 147 -7.33408 2.00000 148 -7.32428 2.00000 149 -7.29517 2.00000 150 -7.28371 2.00000 151 -7.26137 2.00000 152 -7.23415 2.00000 153 -7.22724 2.00000 154 -7.22591 2.00000 155 -7.21221 2.00000 156 -7.16926 2.00000 157 -7.16866 2.00000 158 -7.12306 2.00000 159 -7.12221 2.00000 160 -7.08157 2.00000 161 -7.07692 2.00000 162 -7.06977 2.00000 163 -7.06880 2.00000 164 -7.05548 2.00000 165 -7.04721 2.00000 166 -7.02846 2.00000 167 -7.02593 2.00000 168 -7.01926 2.00000 169 -7.01635 2.00000 170 -7.01232 2.00000 171 -7.00775 2.00000 172 -6.99593 2.00000 173 -6.99312 2.00000 174 -6.97846 2.00000 175 -6.97708 2.00000 176 -6.96954 2.00000 177 -6.96207 2.00000 178 -6.95669 2.00000 179 -6.95251 2.00000 180 -6.93852 2.00000 181 -6.93351 2.00000 182 -6.92431 2.00000 183 -6.92204 2.00000 184 -6.91536 2.00000 185 -6.90982 2.00000 186 -6.87699 2.00000 187 -6.86883 2.00000 188 -6.82427 2.00000 189 -6.81726 2.00000 190 -6.75066 2.00000 191 -6.71610 2.00000 192 -6.68651 2.00000 193 -6.66258 2.00000 194 -6.64380 2.00000 195 -6.64117 2.00000 196 -6.63548 2.00000 197 -6.58523 2.00000 198 -6.58413 2.00000 199 -6.54300 2.00000 200 -6.53332 2.00000 201 -6.43603 2.00000 202 -6.43276 2.00000 203 -6.42761 2.00000 204 -6.36932 2.00000 205 -6.00676 2.00000 206 -5.93564 2.00000 207 -5.80266 2.00000 208 -5.79673 2.00000 209 -5.77854 2.00000 210 -5.61356 2.00000 211 -5.22739 2.00000 212 -4.60960 2.00000 213 -4.49042 1.98865 214 -4.38704 0.01128 215 -4.33615 0.00007 216 -4.16912 0.00000 217 -4.06605 0.00000 218 -4.06230 0.00000 219 -3.83580 0.00000 220 -3.77094 0.00000 221 -3.73818 0.00000 222 -3.62379 0.00000 223 -3.15356 0.00000 224 -3.06461 0.00000 225 -2.50832 0.00000 226 -2.44842 0.00000 227 -2.28898 0.00000 228 -2.16006 0.00000 229 -1.97708 0.00000 230 -1.87653 0.00000 231 -1.64719 0.00000 232 -1.34739 0.00000 233 -1.16450 0.00000 234 -1.14964 0.00000 235 -0.60110 0.00000 236 -0.59515 0.00000 237 -0.33675 0.00000 238 -0.28609 0.00000 239 0.49134 0.00000 240 0.51298 0.00000 241 0.74904 0.00000 242 0.76451 0.00000 243 0.88601 0.00000 244 1.02644 0.00000 245 1.13657 0.00000 246 1.18992 0.00000 247 1.21613 0.00000 248 1.48523 0.00000 249 1.62541 0.00000 Total Charge: 0.000000 electrons Dipole Moment: [-0.84333016 -0.2473734 -0.24694503] Forces in eV/Ang: 0 Au -0.10860 -0.10826 -0.10445 1 Au 0.13517 -0.19326 -0.20437 2 Au 0.23952 0.04497 -0.07152 3 Au -0.08098 -0.02166 -0.00555 4 Au 0.24128 -0.07905 0.01175 5 Au -0.10087 0.01370 0.00811 6 Au 0.04952 0.14456 0.10782 7 Au 0.08143 -0.33140 0.11874 8 Au 0.01847 -0.01114 -0.12145 9 Au 0.01523 0.22883 -0.19278 10 Au 0.09380 -0.18347 0.11228 11 Au -0.03793 -0.04181 0.11045 12 Au -0.13162 -0.12475 -0.10609 13 Au -0.31252 0.40167 0.04554 14 Au -0.06939 -0.12776 -0.02475 15 Au -0.20404 -0.08336 0.40268 16 Au -0.08585 0.09118 -0.06446 17 Au 0.30353 -0.13592 0.06428 18 Au 0.02415 0.08355 0.08897 19 Au 0.01959 -0.11429 0.01900 20 Au 0.07001 0.12478 -0.33709 21 Au 0.00973 -0.18365 0.24849 22 Au -0.02878 -0.03392 -0.12420 23 Au -0.19354 0.40348 -0.09957 24 Au -0.13843 -0.07980 0.10158 25 Au 0.26212 0.06174 -0.12169 26 Au 0.13220 0.08212 -0.18492 27 Au -0.04226 0.09205 -0.05710 28 Au -0.13208 -0.10828 -0.12423 29 Au -0.33332 0.06061 0.40331 30 Au 0.12175 -0.08698 -0.09300 31 Au -0.25266 -0.03029 -0.07810 32 Au -0.24390 -0.07883 -0.03761 33 Au 0.13081 0.06001 0.07034 34 Au -0.03951 0.08508 0.07221 35 Au 0.12705 0.14879 0.04034 36 Au 0.13061 0.03455 0.15709 37 Au 0.25208 -0.18226 -0.19012 38 C 5.19893 5.16091 5.14044 39 O -5.18119 -4.95052 -4.94921 Forces in eV/Ang: 0 Au -0.10860 -0.10826 -0.10445 1 Au 0.13517 -0.19326 -0.20437 2 Au 0.23952 0.04497 -0.07152 3 Au -0.08098 -0.02166 -0.00555 4 Au 0.24128 -0.07905 0.01175 5 Au -0.10087 0.01370 0.00811 6 Au 0.04952 0.14456 0.10782 7 Au 0.08143 -0.33140 0.11874 8 Au 0.01847 -0.01114 -0.12145 9 Au 0.01523 0.22883 -0.19278 10 Au 0.09380 -0.18347 0.11228 11 Au -0.03793 -0.04181 0.11045 12 Au -0.13162 -0.12475 -0.10609 13 Au -0.31252 0.40167 0.04554 14 Au -0.06939 -0.12776 -0.02475 15 Au -0.20404 -0.08336 0.40268 16 Au -0.08585 0.09118 -0.06446 17 Au 0.30353 -0.13592 0.06428 18 Au 0.02415 0.08355 0.08897 19 Au 0.01959 -0.11429 0.01900 20 Au 0.07001 0.12478 -0.33709 21 Au 0.00973 -0.18365 0.24849 22 Au -0.02878 -0.03392 -0.12420 23 Au -0.19354 0.40348 -0.09957 24 Au -0.13843 -0.07980 0.10158 25 Au 0.26212 0.06174 -0.12169 26 Au 0.13220 0.08212 -0.18492 27 Au -0.04226 0.09205 -0.05710 28 Au -0.13208 -0.10828 -0.12423 29 Au -0.33332 0.06061 0.40331 30 Au 0.12175 -0.08698 -0.09300 31 Au -0.25266 -0.03029 -0.07810 32 Au -0.24390 -0.07883 -0.03761 33 Au 0.13081 0.06001 0.07034 34 Au -0.03951 0.08508 0.07221 35 Au 0.12705 0.14879 0.04034 36 Au 0.13061 0.03455 0.15709 37 Au 0.25208 -0.18226 -0.19012 38 C 5.19893 5.16091 5.14044 39 O -5.18119 -4.95052 -4.94921 Positions: 0 Au 11.0784 10.0641 10.0641 1 Au 7.0841 10.0474 10.0476 2 Au 8.9975 12.0260 10.0290 3 Au 9.1028 8.0259 10.0346 4 Au 8.9984 10.0290 12.0261 5 Au 9.0986 10.0375 8.0263 6 Au 8.9617 12.0540 14.0621 7 Au 9.1040 12.0744 5.9849 8 Au 9.0273 7.9927 14.0271 9 Au 9.1132 7.9528 5.9659 10 Au 13.1590 10.0034 12.0886 11 Au 13.1253 10.0191 8.0060 12 Au 5.0800 9.9760 12.0274 13 Au 5.1811 9.9753 8.0003 14 Au 11.0167 13.9867 10.0461 15 Au 11.1302 5.9906 9.9615 16 Au 6.9998 14.0908 9.9930 17 Au 7.1335 5.9635 10.0241 18 Au 8.9574 14.0619 12.0445 19 Au 9.0280 14.0280 7.9943 20 Au 9.1050 5.9849 12.0710 21 Au 9.1133 5.9657 7.9529 22 Au 11.0168 10.0459 13.9871 23 Au 11.1309 9.9638 5.9898 24 Au 6.9992 9.9936 14.0911 25 Au 7.1295 10.0237 5.9640 26 Au 13.1582 12.0893 10.0040 27 Au 13.1247 8.0048 10.0188 28 Au 5.0800 12.0276 9.9761 29 Au 5.1798 8.0015 9.9792 30 Au 11.1123 12.1717 12.1717 31 Au 11.2369 12.1346 7.9276 32 Au 11.2377 7.9278 12.1345 33 Au 11.1957 7.8856 7.8859 34 Au 6.8559 12.1861 12.1861 35 Au 6.8780 12.2279 7.7657 36 Au 6.8785 7.7658 12.2283 37 Au 6.9503 7.8491 7.8491 38 C 14.6104 11.3850 11.3850 39 O 15.4773 12.1659 12.1659 .------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | Au | | | Au Au | | | Au Au Au O | | | Au | | | Au AuAu Au Au C | | | AuAu Au Au Au | | | Au Au Au | | | Au | | | Au Au Au AuAu | | | AuAu Au Au Au | | | Au AuAu | | | Au | | | Au Au | | .--------------Au--------------------------------. | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / |/ / *------------------------------------------------* Unit Cell: Periodic Length Points Spacing ----------------------------------------- x-axis no 20.0000 112 0.1786 y-axis no 20.0000 112 0.1786 z-axis no 20.0000 112 0.1786 Using the PBE Exchange-Correlation Functional. Spin-Paired Calculation Au-setup: name : Gold id : b12133f335f6ca0d89c4b1ccaa844e9a Z : 79 valence: 11 core : 68 charge : 0.0 file : /home/camp/askhl/setups/Au.PBE.gz cutoffs: 1.32(comp), 2.33(filt), 2.81(core), lmax=2 valence states: energy radius 6s(1) -5.728 1.323 6p(0) -0.775 1.323 5d(10) -6.891 1.323 *s 21.484 1.323 *p 26.436 1.323 *d 20.321 1.323 C-setup: name : Carbon id : 4aa54d4b901d75f77cc0ea3eec22967b Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/camp/askhl/setups/C.PBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2) -13.751 0.635 2p(2) -5.284 0.635 *s 13.461 0.635 *p 21.927 0.635 *d 0.000 0.635 O-setup: name : Oxygen id : c7d727ddbf81696289a2bba6bb064aec Z : 8 valence: 6 core : 2 charge : 0.0 file : /home/camp/askhl/setups/O.PBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -23.961 0.741 2p(4) -9.029 0.741 *s 3.251 0.741 *p 18.182 0.741 *d 0.000 0.741 Total Charge: 0.000000 Fermi Temperature: 0.010000 Mode: lcao Eigen Solver: lcao (direct) Diagonalizer: Lapack Inverse Cholesky: Lapack Poisson Solver: GaussSeidel (Mehrstellen finite-difference stencil) Interpolation: 6th Order Reference Energy: -19633809.731714 Gamma Point Calculation Using Domain Decomposition: 2 x 2 x 1 1 k-point in the Irreducible Part of the Brillouin Zone (total: 1) Linear Mixing Parameter: 0.1 Pulay Mixing with 5 Old Densities Damping of Long Wave Oscillations: 100 Convergence Criteria: Total Energy Change per Atom: 0.001 eV / atom Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 250 Bands to Converge: Occupied States Only Number of Valence Electrons: 428 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 06:43:19 -77.65145 3 5 iter: 2 06:43:42 -2.8 -77.63004 3 3 iter: 3 06:44:04 -3.0 -77.62265 3 3 iter: 4 06:44:26 -3.2 -77.61947 2 3 iter: 5 06:44:48 -3.4 -77.61840 2 3 iter: 6 06:45:08 -3.6 -77.61929 2 2 iter: 7 06:45:29 -3.9 -77.61870 2 2 iter: 8 06:45:49 -4.0 -77.61822 2 2 ------------------------------------ Converged After 8 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -19633809.73171) ------------------------- Kinetic: -500.26472 Potential: +474.65328 External: +0.00000 XC: -53.27604 Entropy (-ST): -0.00296 Local: +1.27074 ------------------------- Free Energy: -77.61971 Zero Kelvin: -77.61822 Fermi Level: -4.43769361302 Band Eigenvalues Occupancy 0 -24.23467 2.00000 1 -14.70613 2.00000 2 -12.98830 2.00000 3 -11.80953 2.00000 4 -11.77385 2.00000 5 -11.76802 2.00000 6 -11.04760 2.00000 7 -11.02232 2.00000 8 -10.99250 2.00000 9 -10.91766 2.00000 10 -10.90140 2.00000 11 -10.82353 2.00000 12 -10.80096 2.00000 13 -10.78781 2.00000 14 -10.74186 2.00000 15 -10.73598 2.00000 16 -10.64534 2.00000 17 -10.54094 2.00000 18 -10.54000 2.00000 19 -10.49229 2.00000 20 -10.42801 2.00000 21 -10.38544 2.00000 22 -10.34049 2.00000 23 -10.27935 2.00000 24 -10.23145 2.00000 25 -10.22876 2.00000 26 -10.14010 2.00000 27 -10.13276 2.00000 28 -10.10508 2.00000 29 -10.09847 2.00000 30 -10.04626 2.00000 31 -10.03616 2.00000 32 -10.01555 2.00000 33 -9.99890 2.00000 34 -9.97155 2.00000 35 -9.96841 2.00000 36 -9.95317 2.00000 37 -9.94414 2.00000 38 -9.91562 2.00000 39 -9.91243 2.00000 40 -9.88038 2.00000 41 -9.87314 2.00000 42 -9.83811 2.00000 43 -9.80470 2.00000 44 -9.79302 2.00000 45 -9.77439 2.00000 46 -9.65987 2.00000 47 -9.60622 2.00000 48 -9.59063 2.00000 49 -9.58715 2.00000 50 -9.55674 2.00000 51 -9.51563 2.00000 52 -9.47960 2.00000 53 -9.41804 2.00000 54 -9.36293 2.00000 55 -9.32451 2.00000 56 -9.30604 2.00000 57 -9.29790 2.00000 58 -9.28861 2.00000 59 -9.25057 2.00000 60 -9.24320 2.00000 61 -9.22301 2.00000 62 -9.21357 2.00000 63 -9.19232 2.00000 64 -9.17592 2.00000 65 -9.17332 2.00000 66 -9.16108 2.00000 67 -9.15213 2.00000 68 -9.10976 2.00000 69 -9.10632 2.00000 70 -9.09648 2.00000 71 -9.08768 2.00000 72 -9.05366 2.00000 73 -9.04697 2.00000 74 -9.04554 2.00000 75 -9.00904 2.00000 76 -8.96719 2.00000 77 -8.92757 2.00000 78 -8.92117 2.00000 79 -8.88162 2.00000 80 -8.87879 2.00000 81 -8.82750 2.00000 82 -8.77357 2.00000 83 -8.76660 2.00000 84 -8.74955 2.00000 85 -8.74494 2.00000 86 -8.70894 2.00000 87 -8.70194 2.00000 88 -8.66065 2.00000 89 -8.65253 2.00000 90 -8.59405 2.00000 91 -8.56278 2.00000 92 -8.53853 2.00000 93 -8.48019 2.00000 94 -8.47380 2.00000 95 -8.45805 2.00000 96 -8.41333 2.00000 97 -8.39930 2.00000 98 -8.39310 2.00000 99 -8.36367 2.00000 100 -8.36260 2.00000 101 -8.31318 2.00000 102 -8.31250 2.00000 103 -8.29923 2.00000 104 -8.29195 2.00000 105 -8.28191 2.00000 106 -8.25660 2.00000 107 -8.24882 2.00000 108 -8.24334 2.00000 109 -8.22400 2.00000 110 -8.20561 2.00000 111 -8.17597 2.00000 112 -8.16389 2.00000 113 -8.13948 2.00000 114 -8.11399 2.00000 115 -8.10965 2.00000 116 -8.10634 2.00000 117 -8.06808 2.00000 118 -8.05546 2.00000 119 -8.04112 2.00000 120 -8.01303 2.00000 121 -8.01236 2.00000 122 -7.99815 2.00000 123 -7.98357 2.00000 124 -7.97178 2.00000 125 -7.77428 2.00000 126 -7.67857 2.00000 127 -7.66952 2.00000 128 -7.65883 2.00000 129 -7.65211 2.00000 130 -7.62695 2.00000 131 -7.62371 2.00000 132 -7.59442 2.00000 133 -7.56775 2.00000 134 -7.55650 2.00000 135 -7.53902 2.00000 136 -7.52413 2.00000 137 -7.51979 2.00000 138 -7.50111 2.00000 139 -7.46847 2.00000 140 -7.46334 2.00000 141 -7.43076 2.00000 142 -7.39341 2.00000 143 -7.37856 2.00000 144 -7.36955 2.00000 145 -7.35846 2.00000 146 -7.33714 2.00000 147 -7.33444 2.00000 148 -7.32343 2.00000 149 -7.29770 2.00000 150 -7.28106 2.00000 151 -7.25277 2.00000 152 -7.23422 2.00000 153 -7.23210 2.00000 154 -7.22650 2.00000 155 -7.22340 2.00000 156 -7.18088 2.00000 157 -7.16700 2.00000 158 -7.12772 2.00000 159 -7.11752 2.00000 160 -7.08883 2.00000 161 -7.07559 2.00000 162 -7.06927 2.00000 163 -7.06745 2.00000 164 -7.05789 2.00000 165 -7.04562 2.00000 166 -7.03154 2.00000 167 -7.02350 2.00000 168 -7.01748 2.00000 169 -7.01680 2.00000 170 -7.01035 2.00000 171 -7.00485 2.00000 172 -7.00107 2.00000 173 -6.99988 2.00000 174 -6.98585 2.00000 175 -6.98164 2.00000 176 -6.97363 2.00000 177 -6.96764 2.00000 178 -6.96136 2.00000 179 -6.95996 2.00000 180 -6.95063 2.00000 181 -6.94206 2.00000 182 -6.93194 2.00000 183 -6.92119 2.00000 184 -6.91828 2.00000 185 -6.91084 2.00000 186 -6.88255 2.00000 187 -6.86664 2.00000 188 -6.83937 2.00000 189 -6.81867 2.00000 190 -6.74691 2.00000 191 -6.71286 2.00000 192 -6.69805 2.00000 193 -6.67870 2.00000 194 -6.64903 2.00000 195 -6.64354 2.00000 196 -6.63137 2.00000 197 -6.59817 2.00000 198 -6.58680 2.00000 199 -6.54429 2.00000 200 -6.53872 2.00000 201 -6.43877 2.00000 202 -6.43754 2.00000 203 -6.43572 2.00000 204 -6.37427 2.00000 205 -6.00906 2.00000 206 -5.94579 2.00000 207 -5.80293 2.00000 208 -5.79985 2.00000 209 -5.78174 2.00000 210 -5.60903 2.00000 211 -5.23175 2.00000 212 -4.61792 2.00000 213 -4.48028 1.97212 214 -4.39492 0.02737 215 -4.35495 0.00051 216 -4.17275 0.00000 217 -4.07786 0.00000 218 -4.06660 0.00000 219 -3.83230 0.00000 220 -3.76852 0.00000 221 -3.75587 0.00000 222 -3.62747 0.00000 223 -3.17290 0.00000 224 -3.08960 0.00000 225 -2.52914 0.00000 226 -2.44881 0.00000 227 -2.29753 0.00000 228 -2.19160 0.00000 229 -1.98418 0.00000 230 -1.86544 0.00000 231 -1.66333 0.00000 232 -1.34625 0.00000 233 -1.17060 0.00000 234 -1.15825 0.00000 235 -0.60317 0.00000 236 -0.57980 0.00000 237 -0.34692 0.00000 238 -0.30564 0.00000 239 0.49459 0.00000 240 0.51396 0.00000 241 0.75311 0.00000 242 0.75855 0.00000 243 0.86017 0.00000 244 1.02248 0.00000 245 1.12579 0.00000 246 1.21406 0.00000 247 1.23370 0.00000 248 1.45369 0.00000 249 1.63409 0.00000 Total Charge: -0.000000 electrons Dipole Moment: [-0.87566223 -0.25058474 -0.25108779] Forces in eV/Ang: 0 Au -0.13872 -0.24429 -0.25137 1 Au 0.24789 -0.04219 -0.03386 2 Au -0.03625 0.08177 0.00251 3 Au 0.11112 -0.06619 -0.22881 4 Au -0.04408 0.00759 0.09587 5 Au 0.13751 -0.24167 -0.09013 6 Au 0.02451 -0.03567 0.07145 7 Au 0.09027 -0.27350 0.00463 8 Au 0.10771 0.13100 -0.01521 9 Au -0.16787 0.22613 0.09001 10 Au 0.18227 -0.21187 0.12720 11 Au -0.10632 -0.11661 0.08200 12 Au -0.04573 0.04817 0.03662 13 Au -0.28725 0.27579 -0.00917 14 Au -0.06317 -0.03149 -0.06831 15 Au -0.24670 0.07221 0.29671 16 Au -0.02019 -0.05297 -0.02848 17 Au 0.19584 -0.10219 0.00621 18 Au 0.04975 0.08869 0.00717 19 Au 0.10200 -0.01431 0.12468 20 Au 0.09573 0.00611 -0.25582 21 Au -0.17337 0.08224 0.20911 22 Au -0.07470 -0.06437 -0.03438 23 Au -0.26289 0.28413 0.09503 24 Au 0.00980 -0.00922 -0.06129 25 Au 0.22314 0.01305 -0.11970 26 Au 0.18289 0.12466 -0.21325 27 Au -0.09757 0.08630 -0.11532 28 Au -0.04485 0.02812 0.03971 29 Au -0.26773 -0.02847 0.25425 30 Au 0.06066 0.00823 0.00668 31 Au -0.20721 -0.03949 -0.10356 32 Au -0.21317 -0.10362 -0.03423 33 Au 0.18854 0.22570 0.19859 34 Au -0.04288 -0.05120 -0.03745 35 Au -0.02383 0.03104 0.02419 36 Au -0.02098 0.02217 0.02545 37 Au 0.55866 -0.28755 -0.26810 38 C 5.38864 5.23321 5.23319 39 O -5.33424 -5.03680 -5.03621 Forces in eV/Ang: 0 Au -0.13872 -0.24429 -0.25137 1 Au 0.24789 -0.04219 -0.03386 2 Au -0.03625 0.08177 0.00251 3 Au 0.11112 -0.06619 -0.22881 4 Au -0.04408 0.00759 0.09587 5 Au 0.13751 -0.24167 -0.09013 6 Au 0.02451 -0.03567 0.07145 7 Au 0.09027 -0.27350 0.00463 8 Au 0.10771 0.13100 -0.01521 9 Au -0.16787 0.22613 0.09001 10 Au 0.18227 -0.21187 0.12720 11 Au -0.10632 -0.11661 0.08200 12 Au -0.04573 0.04817 0.03662 13 Au -0.28725 0.27579 -0.00917 14 Au -0.06317 -0.03149 -0.06831 15 Au -0.24670 0.07221 0.29671 16 Au -0.02019 -0.05297 -0.02848 17 Au 0.19584 -0.10219 0.00621 18 Au 0.04975 0.08869 0.00717 19 Au 0.10200 -0.01431 0.12468 20 Au 0.09573 0.00611 -0.25582 21 Au -0.17337 0.08224 0.20911 22 Au -0.07470 -0.06437 -0.03438 23 Au -0.26289 0.28413 0.09503 24 Au 0.00980 -0.00922 -0.06129 25 Au 0.22314 0.01305 -0.11970 26 Au 0.18289 0.12466 -0.21325 27 Au -0.09757 0.08630 -0.11532 28 Au -0.04485 0.02812 0.03971 29 Au -0.26773 -0.02847 0.25425 30 Au 0.06066 0.00823 0.00668 31 Au -0.20721 -0.03949 -0.10356 32 Au -0.21317 -0.10362 -0.03423 33 Au 0.18854 0.22570 0.19859 34 Au -0.04288 -0.05120 -0.03745 35 Au -0.02383 0.03104 0.02419 36 Au -0.02098 0.02217 0.02545 37 Au 0.55866 -0.28755 -0.26810 38 C 5.38864 5.23321 5.23319 39 O -5.33424 -5.03680 -5.03621 Positions: 0 Au 11.0634 10.0594 10.0596 1 Au 7.0749 10.0562 10.0564 2 Au 8.9576 12.0263 10.0266 3 Au 9.1352 8.0174 10.0127 4 Au 8.9585 10.0265 12.0262 5 Au 9.1311 10.0153 8.0191 6 Au 8.9491 12.0160 14.0618 7 Au 9.0914 12.1124 5.9837 8 Au 9.0332 8.0282 14.0447 9 Au 9.0869 7.9420 5.9941 10 Au 13.1653 9.9965 12.0859 11 Au 13.1247 10.0148 8.0021 12 Au 5.0874 10.0068 12.0518 13 Au 5.1920 9.9384 7.9891 14 Au 11.0177 13.9999 10.0395 15 Au 11.1071 6.0157 9.9406 16 Au 6.9916 14.0929 9.9990 17 Au 7.1189 5.9637 10.0243 18 Au 8.9527 14.0625 12.0126 19 Au 9.0321 14.0455 8.0300 20 Au 9.0928 5.9839 12.1091 21 Au 9.0869 5.9937 7.9421 22 Au 11.0162 10.0438 13.9915 23 Au 11.1084 9.9416 6.0143 24 Au 6.9994 9.9918 14.0905 25 Au 7.1429 10.0262 5.9621 26 Au 13.1514 12.1010 10.0070 27 Au 13.1269 8.0064 10.0160 28 Au 5.0875 12.0518 10.0070 29 Au 5.1910 7.9904 9.9424 30 Au 11.0860 12.1930 12.1930 31 Au 11.2346 12.1350 7.9268 32 Au 11.2328 7.9264 12.1361 33 Au 11.2292 7.9010 7.9013 34 Au 6.8688 12.1805 12.1807 35 Au 6.8512 12.1986 7.7705 36 Au 6.8518 7.7708 12.1989 37 Au 6.9875 7.8386 7.8386 38 C 14.6266 11.3591 11.3592 39 O 15.5057 12.1460 12.1460 .------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | Au | | | Au Au | | | Au Au Au | | | Au O | | | Au AuAu Au Au C | | | AAu Au Au Au | | | Au Au Au | | | Au | | | Au Au Au AuAu | | | AuAu Au Au Au | | | Au AuAu | | | Au | | | Au Au | | .--------------Au--------------------------------. | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / |/ / *------------------------------------------------* Unit Cell: Periodic Length Points Spacing ----------------------------------------- x-axis no 20.0000 112 0.1786 y-axis no 20.0000 112 0.1786 z-axis no 20.0000 112 0.1786 Using the PBE Exchange-Correlation Functional. Spin-Paired Calculation Au-setup: name : Gold id : b12133f335f6ca0d89c4b1ccaa844e9a Z : 79 valence: 11 core : 68 charge : 0.0 file : /home/camp/askhl/setups/Au.PBE.gz cutoffs: 1.32(comp), 2.33(filt), 2.81(core), lmax=2 valence states: energy radius 6s(1) -5.728 1.323 6p(0) -0.775 1.323 5d(10) -6.891 1.323 *s 21.484 1.323 *p 26.436 1.323 *d 20.321 1.323 C-setup: name : Carbon id : 4aa54d4b901d75f77cc0ea3eec22967b Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/camp/askhl/setups/C.PBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2) -13.751 0.635 2p(2) -5.284 0.635 *s 13.461 0.635 *p 21.927 0.635 *d 0.000 0.635 O-setup: name : Oxygen id : c7d727ddbf81696289a2bba6bb064aec Z : 8 valence: 6 core : 2 charge : 0.0 file : /home/camp/askhl/setups/O.PBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -23.961 0.741 2p(4) -9.029 0.741 *s 3.251 0.741 *p 18.182 0.741 *d 0.000 0.741 Total Charge: 0.000000 Fermi Temperature: 0.010000 Mode: lcao Eigen Solver: lcao (direct) Diagonalizer: Lapack Inverse Cholesky: Lapack Poisson Solver: GaussSeidel (Mehrstellen finite-difference stencil) Interpolation: 6th Order Reference Energy: -19633809.731714 Gamma Point Calculation Using Domain Decomposition: 2 x 2 x 1 1 k-point in the Irreducible Part of the Brillouin Zone (total: 1) Linear Mixing Parameter: 0.1 Pulay Mixing with 5 Old Densities Damping of Long Wave Oscillations: 100 Convergence Criteria: Total Energy Change per Atom: 0.001 eV / atom Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 250 Bands to Converge: Occupied States Only Number of Valence Electrons: 428 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 06:46:44 -77.48473 4 5 iter: 2 06:47:10 -2.5 -77.40526 5 5 iter: 3 06:47:33 -2.9 -77.39553 2 3 iter: 4 06:47:55 -3.0 -77.39192 3 3 iter: 5 06:48:17 -3.2 -77.39136 2 3 iter: 6 06:48:40 -3.4 -77.39057 2 3 iter: 7 06:49:01 -3.7 -77.39037 2 2 iter: 8 06:49:21 -4.0 -77.39019 1 2 iter: 9 06:49:42 -4.2 -77.39026 2 2 ------------------------------------ Converged After 9 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -19633809.73171) ------------------------- Kinetic: -491.82805 Potential: +467.13564 External: +0.00000 XC: -54.00751 Entropy (-ST): -0.00082 Local: +1.31007 ------------------------- Free Energy: -77.39068 Zero Kelvin: -77.39026 Fermi Level: -4.45037486928 Band Eigenvalues Occupancy 0 -24.04852 2.00000 1 -14.66008 2.00000 2 -13.00676 2.00000 3 -11.88128 2.00000 4 -11.78341 2.00000 5 -11.76187 2.00000 6 -11.06577 2.00000 7 -11.03526 2.00000 8 -11.00815 2.00000 9 -10.94384 2.00000 10 -10.90583 2.00000 11 -10.85468 2.00000 12 -10.79418 2.00000 13 -10.78550 2.00000 14 -10.76243 2.00000 15 -10.74342 2.00000 16 -10.63301 2.00000 17 -10.55802 2.00000 18 -10.55309 2.00000 19 -10.49999 2.00000 20 -10.43833 2.00000 21 -10.40042 2.00000 22 -10.35020 2.00000 23 -10.33094 2.00000 24 -10.27556 2.00000 25 -10.22745 2.00000 26 -10.18271 2.00000 27 -10.17926 2.00000 28 -10.10363 2.00000 29 -10.09794 2.00000 30 -10.07472 2.00000 31 -10.05053 2.00000 32 -10.03214 2.00000 33 -10.01018 2.00000 34 -10.00757 2.00000 35 -9.99216 2.00000 36 -9.98583 2.00000 37 -9.95536 2.00000 38 -9.95210 2.00000 39 -9.93064 2.00000 40 -9.92647 2.00000 41 -9.88491 2.00000 42 -9.85445 2.00000 43 -9.80533 2.00000 44 -9.79509 2.00000 45 -9.75484 2.00000 46 -9.66321 2.00000 47 -9.64745 2.00000 48 -9.61149 2.00000 49 -9.58793 2.00000 50 -9.56918 2.00000 51 -9.55014 2.00000 52 -9.47839 2.00000 53 -9.47296 2.00000 54 -9.38014 2.00000 55 -9.35065 2.00000 56 -9.34706 2.00000 57 -9.32216 2.00000 58 -9.28324 2.00000 59 -9.26569 2.00000 60 -9.26075 2.00000 61 -9.23960 2.00000 62 -9.23204 2.00000 63 -9.21020 2.00000 64 -9.19944 2.00000 65 -9.17603 2.00000 66 -9.17119 2.00000 67 -9.16162 2.00000 68 -9.13889 2.00000 69 -9.12623 2.00000 70 -9.09759 2.00000 71 -9.09220 2.00000 72 -9.07865 2.00000 73 -9.06414 2.00000 74 -9.05833 2.00000 75 -9.02995 2.00000 76 -8.99178 2.00000 77 -8.93727 2.00000 78 -8.93088 2.00000 79 -8.90493 2.00000 80 -8.88612 2.00000 81 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0.00000 225 -2.54922 0.00000 226 -2.46067 0.00000 227 -2.29338 0.00000 228 -2.15781 0.00000 229 -1.98509 0.00000 230 -1.88678 0.00000 231 -1.65116 0.00000 232 -1.34350 0.00000 233 -1.17696 0.00000 234 -1.15553 0.00000 235 -0.61411 0.00000 236 -0.61029 0.00000 237 -0.34779 0.00000 238 -0.29823 0.00000 239 0.48127 0.00000 240 0.49901 0.00000 241 0.73803 0.00000 242 0.75679 0.00000 243 0.86989 0.00000 244 1.01236 0.00000 245 1.13431 0.00000 246 1.16887 0.00000 247 1.19751 0.00000 248 1.48843 0.00000 249 1.60823 0.00000 Total Charge: 0.000000 electrons Dipole Moment: [-0.9172388 -0.26486692 -0.26269749] Forces in eV/Ang: 0 Au 0.00993 -0.01360 -0.02177 1 Au 0.17929 -0.28789 -0.28027 2 Au 0.31384 0.02417 -0.13334 3 Au -0.25946 0.02084 0.11350 4 Au 0.30334 -0.13479 -0.01258 5 Au -0.19406 0.10337 0.03161 6 Au 0.04799 0.16993 0.13177 7 Au 0.07700 -0.32690 0.16495 8 Au -0.01249 -0.04480 -0.15295 9 Au 0.10987 0.24997 -0.28397 10 Au 0.08393 -0.13949 0.07133 11 Au -0.00768 0.02846 0.14138 12 Au -0.17050 -0.15066 -0.12211 13 Au -0.33475 0.44170 0.03873 14 Au -0.04057 -0.18163 -0.00643 15 Au -0.15376 -0.16887 0.43557 16 Au -0.11576 0.12313 -0.12201 17 Au 0.36370 -0.14081 0.07845 18 Au 0.03660 0.12978 0.16513 19 Au -0.02673 -0.15923 -0.02548 20 Au 0.03839 0.16148 -0.35647 21 Au 0.07711 -0.28518 0.27542 22 Au -0.00431 -0.02202 -0.16890 23 Au -0.18044 0.42935 -0.15978 24 Au -0.15096 -0.09425 0.12659 25 Au 0.24133 0.07112 -0.13345 26 Au 0.16333 0.00226 -0.13955 27 Au -0.01813 0.09763 -0.00600 28 Au -0.17523 -0.13440 -0.15795 29 Au -0.37724 0.06818 0.41864 30 Au 0.19683 -0.13614 -0.16395 31 Au -0.26158 -0.02370 -0.07204 32 Au -0.23174 -0.06553 -0.03662 33 Au 0.07229 -0.01286 -0.02277 34 Au -0.08118 0.10903 0.11385 35 Au 0.19702 0.20846 0.04311 36 Au 0.20677 0.02709 0.20840 37 Au 0.13167 -0.15170 -0.14839 38 C 5.35871 5.32444 5.27989 39 O -5.45060 -5.10849 -5.10571 Forces in eV/Ang: 0 Au 0.00993 -0.01360 -0.02177 1 Au 0.17929 -0.28789 -0.28027 2 Au 0.31384 0.02417 -0.13334 3 Au -0.25946 0.02084 0.11350 4 Au 0.30334 -0.13479 -0.01258 5 Au -0.19406 0.10337 0.03161 6 Au 0.04799 0.16993 0.13177 7 Au 0.07700 -0.32690 0.16495 8 Au -0.01249 -0.04480 -0.15295 9 Au 0.10987 0.24997 -0.28397 10 Au 0.08393 -0.13949 0.07133 11 Au -0.00768 0.02846 0.14138 12 Au -0.17050 -0.15066 -0.12211 13 Au -0.33475 0.44170 0.03873 14 Au -0.04057 -0.18163 -0.00643 15 Au -0.15376 -0.16887 0.43557 16 Au -0.11576 0.12313 -0.12201 17 Au 0.36370 -0.14081 0.07845 18 Au 0.03660 0.12978 0.16513 19 Au -0.02673 -0.15923 -0.02548 20 Au 0.03839 0.16148 -0.35647 21 Au 0.07711 -0.28518 0.27542 22 Au -0.00431 -0.02202 -0.16890 23 Au -0.18044 0.42935 -0.15978 24 Au -0.15096 -0.09425 0.12659 25 Au 0.24133 0.07112 -0.13345 26 Au 0.16333 0.00226 -0.13955 27 Au -0.01813 0.09763 -0.00600 28 Au -0.17523 -0.13440 -0.15795 29 Au -0.37724 0.06818 0.41864 30 Au 0.19683 -0.13614 -0.16395 31 Au -0.26158 -0.02370 -0.07204 32 Au -0.23174 -0.06553 -0.03662 33 Au 0.07229 -0.01286 -0.02277 34 Au -0.08118 0.10903 0.11385 35 Au 0.19702 0.20846 0.04311 36 Au 0.20677 0.02709 0.20840 37 Au 0.13167 -0.15170 -0.14839 38 C 5.35871 5.32444 5.27989 39 O -5.45060 -5.10849 -5.10571 Positions: 0 Au 11.0995 10.0716 10.0716 1 Au 7.0965 10.0345 10.0347 2 Au 8.9975 12.0260 10.0291 3 Au 9.1028 8.0260 10.0347 4 Au 8.9984 10.0291 12.0261 5 Au 9.0986 10.0375 8.0265 6 Au 8.9611 12.0542 14.0620 7 Au 9.1041 12.0745 5.9850 8 Au 9.0263 7.9927 14.0274 9 Au 9.1131 7.9526 5.9658 10 Au 13.1485 10.0141 12.0934 11 Au 13.1262 10.0256 8.0110 12 Au 5.0799 9.9761 12.0273 13 Au 5.1815 9.9754 8.0002 14 Au 11.0148 13.9667 10.0562 15 Au 11.1304 5.9907 9.9613 16 Au 7.0108 14.0886 9.9850 17 Au 7.1539 5.9628 10.0240 18 Au 8.9581 14.0615 12.0523 19 Au 9.0272 14.0282 7.9943 20 Au 9.1052 5.9850 12.0711 21 Au 9.1133 5.9656 7.9527 22 Au 11.0175 10.0489 13.9812 23 Au 11.1312 9.9636 5.9899 24 Au 6.9969 9.9978 14.0930 25 Au 7.1057 10.0198 5.9667 26 Au 13.1683 12.0714 9.9993 27 Au 13.1209 8.0012 10.0227 28 Au 5.0799 12.0275 9.9762 29 Au 5.1803 8.0014 9.9793 30 Au 11.1123 12.1716 12.1717 31 Au 11.2409 12.1339 7.9296 32 Au 11.2459 7.9305 12.1320 33 Au 11.1957 7.8856 7.8859 34 Au 6.8347 12.1955 12.1952 35 Au 6.8780 12.2279 7.7658 36 Au 6.8785 7.7658 12.2283 37 Au 6.9503 7.8490 7.8490 38 C 14.6429 11.3333 11.3333 39 O 15.5341 12.1261 12.1261 .------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | Au | | | Au Au Au | | | Au Au | | | Au O | | | Au AuAu Au Au C | | | AuAu Au Au Au | | | Au Au Au | | | Au | | | Au Au Au AuAu | | | AuAu Au Au Au | | | Au AuAu | | | Au | | | Au Au | | .--------------Au--------------------------------. | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / |/ / *------------------------------------------------* Unit Cell: Periodic Length Points Spacing ----------------------------------------- x-axis no 20.0000 112 0.1786 y-axis no 20.0000 112 0.1786 z-axis no 20.0000 112 0.1786 Using the PBE Exchange-Correlation Functional. Spin-Paired Calculation Au-setup: name : Gold id : b12133f335f6ca0d89c4b1ccaa844e9a Z : 79 valence: 11 core : 68 charge : 0.0 file : /home/camp/askhl/setups/Au.PBE.gz cutoffs: 1.32(comp), 2.33(filt), 2.81(core), lmax=2 valence states: energy radius 6s(1) -5.728 1.323 6p(0) -0.775 1.323 5d(10) -6.891 1.323 *s 21.484 1.323 *p 26.436 1.323 *d 20.321 1.323 C-setup: name : Carbon id : 4aa54d4b901d75f77cc0ea3eec22967b Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/camp/askhl/setups/C.PBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2) -13.751 0.635 2p(2) -5.284 0.635 *s 13.461 0.635 *p 21.927 0.635 *d 0.000 0.635 O-setup: name : Oxygen id : c7d727ddbf81696289a2bba6bb064aec Z : 8 valence: 6 core : 2 charge : 0.0 file : /home/camp/askhl/setups/O.PBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -23.961 0.741 2p(4) -9.029 0.741 *s 3.251 0.741 *p 18.182 0.741 *d 0.000 0.741 Total Charge: 0.000000 Fermi Temperature: 0.010000 Mode: lcao Eigen Solver: lcao (direct) Diagonalizer: Lapack Inverse Cholesky: Lapack Poisson Solver: GaussSeidel (Mehrstellen finite-difference stencil) Interpolation: 6th Order Reference Energy: -19633809.731714 Gamma Point Calculation Using Domain Decomposition: 2 x 2 x 1 1 k-point in the Irreducible Part of the Brillouin Zone (total: 1) Linear Mixing Parameter: 0.1 Pulay Mixing with 5 Old Densities Damping of Long Wave Oscillations: 100 Convergence Criteria: Total Energy Change per Atom: 0.001 eV / atom Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 250 Bands to Converge: Occupied States Only Number of Valence Electrons: 428 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 06:50:37 -77.39138 3 5 iter: 2 06:51:01 -2.6 -77.34093 2 4 iter: 3 06:51:23 -2.9 -77.32623 2 3 iter: 4 06:51:45 -3.0 -77.32064 3 3 iter: 5 06:52:07 -3.2 -77.32030 2 3 iter: 6 06:52:29 -3.3 -77.32065 3 3 iter: 7 06:52:49 -3.7 -77.31960 2 2 iter: 8 06:53:10 -3.8 -77.31920 2 2 iter: 9 06:53:30 -4.1 -77.31949 1 2 ------------------------------------ Converged After 9 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -19633809.73171) ------------------------- Kinetic: -500.07781 Potential: +474.50974 External: +0.00000 XC: -53.03022 Entropy (-ST): -0.00386 Local: +1.28073 ------------------------- Free Energy: -77.32142 Zero Kelvin: -77.31949 Fermi Level: -4.44064765521 Band Eigenvalues Occupancy 0 -23.87775 2.00000 1 -14.70565 2.00000 2 -12.99236 2.00000 3 -11.83218 2.00000 4 -11.78465 2.00000 5 -11.76389 2.00000 6 -11.05301 2.00000 7 -11.03361 2.00000 8 -11.00630 2.00000 9 -10.92125 2.00000 10 -10.90670 2.00000 11 -10.83433 2.00000 12 -10.79969 2.00000 13 -10.78304 2.00000 14 -10.75111 2.00000 15 -10.71539 2.00000 16 -10.61786 2.00000 17 -10.55086 2.00000 18 -10.54464 2.00000 19 -10.50158 2.00000 20 -10.44316 2.00000 21 -10.39239 2.00000 22 -10.34864 2.00000 23 -10.28341 2.00000 24 -10.24448 2.00000 25 -10.23677 2.00000 26 -10.15427 2.00000 27 -10.14582 2.00000 28 -10.11214 2.00000 29 -10.10735 2.00000 30 -10.06712 2.00000 31 -10.04819 2.00000 32 -10.02476 2.00000 33 -10.01574 2.00000 34 -9.97714 2.00000 35 -9.97327 2.00000 36 -9.96184 2.00000 37 -9.94854 2.00000 38 -9.93414 2.00000 39 -9.92061 2.00000 40 -9.89056 2.00000 41 -9.87111 2.00000 42 -9.85107 2.00000 43 -9.80452 2.00000 44 -9.79834 2.00000 45 -9.77648 2.00000 46 -9.66411 2.00000 47 -9.62462 2.00000 48 -9.60500 2.00000 49 -9.59507 2.00000 50 -9.56552 2.00000 51 -9.52808 2.00000 52 -9.47943 2.00000 53 -9.42843 2.00000 54 -9.37072 2.00000 55 -9.34297 2.00000 56 -9.32235 2.00000 57 -9.30956 2.00000 58 -9.29810 2.00000 59 -9.26208 2.00000 60 -9.25353 2.00000 61 -9.23750 2.00000 62 -9.22557 2.00000 63 -9.20395 2.00000 64 -9.18470 2.00000 65 -9.18274 2.00000 66 -9.17037 2.00000 67 -9.16292 2.00000 68 -9.11487 2.00000 69 -9.11265 2.00000 70 -9.10247 2.00000 71 -9.09137 2.00000 72 -9.06214 2.00000 73 -9.05684 2.00000 74 -9.05367 2.00000 75 -9.02079 2.00000 76 -8.97504 2.00000 77 -8.94359 2.00000 78 -8.92288 2.00000 79 -8.89198 2.00000 80 -8.88484 2.00000 81 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2.00000 130 -7.63034 2.00000 131 -7.62629 2.00000 132 -7.60269 2.00000 133 -7.57719 2.00000 134 -7.56396 2.00000 135 -7.54783 2.00000 136 -7.53296 2.00000 137 -7.52768 2.00000 138 -7.50665 2.00000 139 -7.48161 2.00000 140 -7.46855 2.00000 141 -7.42550 2.00000 142 -7.39708 2.00000 143 -7.38494 2.00000 144 -7.37293 2.00000 145 -7.36637 2.00000 146 -7.34361 2.00000 147 -7.33332 2.00000 148 -7.31560 2.00000 149 -7.30263 2.00000 150 -7.28906 2.00000 151 -7.25470 2.00000 152 -7.24578 2.00000 153 -7.23973 2.00000 154 -7.23429 2.00000 155 -7.23135 2.00000 156 -7.18957 2.00000 157 -7.17062 2.00000 158 -7.14142 2.00000 159 -7.12639 2.00000 160 -7.09723 2.00000 161 -7.08633 2.00000 162 -7.07725 2.00000 163 -7.07457 2.00000 164 -7.06612 2.00000 165 -7.05439 2.00000 166 -7.04100 2.00000 167 -7.03466 2.00000 168 -7.02558 2.00000 169 -7.02276 2.00000 170 -7.01660 2.00000 171 -7.01380 2.00000 172 -7.00902 2.00000 173 -7.00732 2.00000 174 -6.99538 2.00000 175 -6.99176 2.00000 176 -6.98312 2.00000 177 -6.97901 2.00000 178 -6.97011 2.00000 179 -6.96705 2.00000 180 -6.96035 2.00000 181 -6.95269 2.00000 182 -6.94015 2.00000 183 -6.92967 2.00000 184 -6.92559 2.00000 185 -6.92210 2.00000 186 -6.89120 2.00000 187 -6.87295 2.00000 188 -6.85110 2.00000 189 -6.82934 2.00000 190 -6.75453 2.00000 191 -6.72165 2.00000 192 -6.70753 2.00000 193 -6.68582 2.00000 194 -6.66025 2.00000 195 -6.65116 2.00000 196 -6.63532 2.00000 197 -6.60894 2.00000 198 -6.59176 2.00000 199 -6.55386 2.00000 200 -6.54637 2.00000 201 -6.44887 2.00000 202 -6.44548 2.00000 203 -6.44236 2.00000 204 -6.37763 2.00000 205 -6.01859 2.00000 206 -5.95793 2.00000 207 -5.81460 2.00000 208 -5.80529 2.00000 209 -5.78628 2.00000 210 -5.61975 2.00000 211 -5.25291 2.00000 212 -4.62325 2.00000 213 -4.47989 1.96126 214 -4.40122 0.03804 215 -4.36108 0.00070 216 -4.18131 0.00000 217 -4.09145 0.00000 218 -4.07041 0.00000 219 -3.84151 0.00000 220 -3.78639 0.00000 221 -3.77638 0.00000 222 -3.63842 0.00000 223 -3.20752 0.00000 224 -3.11907 0.00000 225 -2.57609 0.00000 226 -2.45225 0.00000 227 -2.30479 0.00000 228 -2.19914 0.00000 229 -1.98932 0.00000 230 -1.86843 0.00000 231 -1.67056 0.00000 232 -1.33828 0.00000 233 -1.19436 0.00000 234 -1.16969 0.00000 235 -0.61169 0.00000 236 -0.57645 0.00000 237 -0.36128 0.00000 238 -0.31889 0.00000 239 0.49291 0.00000 240 0.50970 0.00000 241 0.73761 0.00000 242 0.75000 0.00000 243 0.81604 0.00000 244 1.00754 0.00000 245 1.11496 0.00000 246 1.21393 0.00000 247 1.24012 0.00000 248 1.43798 0.00000 249 1.62218 0.00000 Total Charge: 0.000000 electrons Dipole Moment: [-0.94112298 -0.2608536 -0.26732145] Forces in eV/Ang: 0 Au -0.40532 -0.29817 -0.30086 1 Au 0.10385 0.06572 0.07492 2 Au -0.06902 -0.00264 0.04994 3 Au 0.22808 -0.02030 -0.22935 4 Au -0.05785 0.03757 0.06294 5 Au 0.19440 -0.24590 -0.12329 6 Au -0.00166 -0.04059 0.05417 7 Au 0.06162 -0.32351 0.02200 8 Au 0.12069 0.15124 -0.03036 9 Au -0.18760 0.25001 0.08748 10 Au 0.36343 -0.21313 0.14430 11 Au -0.07530 -0.20292 0.00914 12 Au 0.01052 0.04595 -0.02553 13 Au -0.35081 0.28862 0.03575 14 Au -0.01598 0.05596 -0.12560 15 Au -0.26265 0.05672 0.29194 16 Au -0.05760 -0.05230 0.03622 17 Au 0.08298 -0.10611 -0.00140 18 Au 0.00078 0.06349 -0.00513 19 Au 0.14305 -0.01874 0.10084 20 Au 0.13476 0.02433 -0.22566 21 Au -0.14435 0.06851 0.17016 22 Au -0.10006 -0.09048 0.02525 23 Au -0.26895 0.28274 0.11033 24 Au 0.02305 -0.01491 -0.07559 25 Au 0.35211 0.03845 -0.14762 26 Au 0.23802 0.25491 -0.21215 27 Au -0.04102 0.09895 -0.14265 28 Au 0.01758 -0.02480 0.04031 29 Au -0.24343 -0.05081 0.26872 30 Au 0.05612 -0.00026 0.06076 31 Au -0.25604 -0.02139 -0.14731 32 Au -0.31149 -0.15733 0.01402 33 Au 0.18548 0.25085 0.20516 34 Au 0.04842 -0.05134 -0.06164 35 Au -0.01625 0.01884 0.01599 36 Au -0.01829 0.03925 0.02127 37 Au 0.56273 -0.31822 -0.27380 38 C 5.53928 5.35058 5.42500 39 O -5.57037 -5.12896 -5.13224 Forces in eV/Ang: 0 Au -0.40532 -0.29817 -0.30086 1 Au 0.10385 0.06572 0.07492 2 Au -0.06902 -0.00264 0.04994 3 Au 0.22808 -0.02030 -0.22935 4 Au -0.05785 0.03757 0.06294 5 Au 0.19440 -0.24590 -0.12329 6 Au -0.00166 -0.04059 0.05417 7 Au 0.06162 -0.32351 0.02200 8 Au 0.12069 0.15124 -0.03036 9 Au -0.18760 0.25001 0.08748 10 Au 0.36343 -0.21313 0.14430 11 Au -0.07530 -0.20292 0.00914 12 Au 0.01052 0.04595 -0.02553 13 Au -0.35081 0.28862 0.03575 14 Au -0.01598 0.05596 -0.12560 15 Au -0.26265 0.05672 0.29194 16 Au -0.05760 -0.05230 0.03622 17 Au 0.08298 -0.10611 -0.00140 18 Au 0.00078 0.06349 -0.00513 19 Au 0.14305 -0.01874 0.10084 20 Au 0.13476 0.02433 -0.22566 21 Au -0.14435 0.06851 0.17016 22 Au -0.10006 -0.09048 0.02525 23 Au -0.26895 0.28274 0.11033 24 Au 0.02305 -0.01491 -0.07559 25 Au 0.35211 0.03845 -0.14762 26 Au 0.23802 0.25491 -0.21215 27 Au -0.04102 0.09895 -0.14265 28 Au 0.01758 -0.02480 0.04031 29 Au -0.24343 -0.05081 0.26872 30 Au 0.05612 -0.00026 0.06076 31 Au -0.25604 -0.02139 -0.14731 32 Au -0.31149 -0.15733 0.01402 33 Au 0.18548 0.25085 0.20516 34 Au 0.04842 -0.05134 -0.06164 35 Au -0.01625 0.01884 0.01599 36 Au -0.01829 0.03925 0.02127 37 Au 0.56273 -0.31822 -0.27380 38 C 5.53928 5.35058 5.42500 39 O -5.57037 -5.12896 -5.13224 Positions: 0 Au 11.0638 10.0588 10.0589 1 Au 7.0737 10.0578 10.0579 2 Au 8.9575 12.0262 10.0269 3 Au 9.1353 8.0180 10.0127 4 Au 8.9585 10.0268 12.0263 5 Au 9.1311 10.0153 8.0192 6 Au 8.9491 12.0160 14.0618 7 Au 9.0913 12.1124 5.9835 8 Au 9.0337 8.0281 14.0445 9 Au 9.0875 7.9434 5.9950 10 Au 13.1749 9.9862 12.0821 11 Au 13.1236 10.0013 7.9921 12 Au 5.0875 10.0069 12.0517 13 Au 5.1916 9.9382 7.9896 14 Au 11.0176 14.0024 10.0383 15 Au 11.1061 6.0163 9.9426 16 Au 6.9789 14.0959 10.0080 17 Au 7.1139 5.9637 10.0246 18 Au 8.9528 14.0626 12.0126 19 Au 9.0329 14.0454 8.0299 20 Au 9.0929 5.9837 12.1091 21 Au 9.0875 5.9947 7.9433 22 Au 11.0140 10.0370 14.0054 23 Au 11.1075 9.9433 6.0149 24 Au 7.0033 9.9832 14.0877 25 Au 7.1448 10.0264 5.9619 26 Au 13.1493 12.1057 10.0072 27 Au 13.1351 8.0141 10.0079 28 Au 5.0875 12.0517 10.0071 29 Au 5.1909 7.9907 9.9423 30 Au 11.0856 12.1926 12.1929 31 Au 11.2254 12.1365 7.9232 32 Au 11.2151 7.9213 12.1414 33 Au 11.2287 7.9016 7.9018 34 Au 6.8688 12.1805 12.1806 35 Au 6.8509 12.1989 7.7702 36 Au 6.8515 7.7705 12.1992 37 Au 6.9875 7.8387 7.8387 38 C 14.6591 11.3074 11.3075 39 O 15.5625 12.1062 12.1062 .------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | Au | | | Au Au | | | Au Au Au | | | Au O | | | Au AuAu Au Au C | | | AAu Au Au Au | | | Au Au Au | | | Au | | | Au Au Au AuAu | | | AuAu Au Au Au | | | Au AuAu | | | Au | | | Au Au | | .--------------Au--------------------------------. | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / |/ / *------------------------------------------------* Unit Cell: Periodic Length Points Spacing ----------------------------------------- x-axis no 20.0000 112 0.1786 y-axis no 20.0000 112 0.1786 z-axis no 20.0000 112 0.1786 Using the PBE Exchange-Correlation Functional. Spin-Paired Calculation Au-setup: name : Gold id : b12133f335f6ca0d89c4b1ccaa844e9a Z : 79 valence: 11 core : 68 charge : 0.0 file : /home/camp/askhl/setups/Au.PBE.gz cutoffs: 1.32(comp), 2.33(filt), 2.81(core), lmax=2 valence states: energy radius 6s(1) -5.728 1.323 6p(0) -0.775 1.323 5d(10) -6.891 1.323 *s 21.484 1.323 *p 26.436 1.323 *d 20.321 1.323 C-setup: name : Carbon id : 4aa54d4b901d75f77cc0ea3eec22967b Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/camp/askhl/setups/C.PBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2) -13.751 0.635 2p(2) -5.284 0.635 *s 13.461 0.635 *p 21.927 0.635 *d 0.000 0.635 O-setup: name : Oxygen id : c7d727ddbf81696289a2bba6bb064aec Z : 8 valence: 6 core : 2 charge : 0.0 file : /home/camp/askhl/setups/O.PBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -23.961 0.741 2p(4) -9.029 0.741 *s 3.251 0.741 *p 18.182 0.741 *d 0.000 0.741 Total Charge: 0.000000 Fermi Temperature: 0.010000 Mode: lcao Eigen Solver: lcao (direct) Diagonalizer: Lapack Inverse Cholesky: Lapack Poisson Solver: GaussSeidel (Mehrstellen finite-difference stencil) Interpolation: 6th Order Reference Energy: -19633809.731714 Gamma Point Calculation Using Domain Decomposition: 2 x 2 x 1 1 k-point in the Irreducible Part of the Brillouin Zone (total: 1) Linear Mixing Parameter: 0.1 Pulay Mixing with 5 Old Densities Damping of Long Wave Oscillations: 100 Convergence Criteria: Total Energy Change per Atom: 0.001 eV / atom Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 250 Bands to Converge: Occupied States Only Number of Valence Electrons: 428 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 06:54:26 -77.27287 4 5 iter: 2 06:54:51 -2.4 -77.12863 6 5 iter: 3 06:55:14 -2.8 -77.11314 3 3 iter: 4 06:55:36 -3.0 -77.10918 3 3 iter: 5 06:55:58 -3.1 -77.10770 3 3 iter: 6 06:56:21 -3.3 -77.10659 2 3 iter: 7 06:56:41 -3.6 -77.10615 2 2 iter: 8 06:57:02 -3.8 -77.10599 2 2 iter: 9 06:57:23 -4.1 -77.10615 2 2 ------------------------------------ Converged After 9 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -19633809.73171) ------------------------- Kinetic: -493.80687 Potential: +468.89073 External: +0.00000 XC: -53.49632 Entropy (-ST): -0.00082 Local: +1.30672 ------------------------- Free Energy: -77.10656 Zero Kelvin: -77.10615 Fermi Level: -4.4591655069 Band Eigenvalues Occupancy 0 -23.70066 2.00000 1 -14.60807 2.00000 2 -13.01321 2.00000 3 -11.88914 2.00000 4 -11.78014 2.00000 5 -11.77020 2.00000 6 -11.07253 2.00000 7 -11.03663 2.00000 8 -11.00774 2.00000 9 -10.95209 2.00000 10 -10.87656 2.00000 11 -10.85859 2.00000 12 -10.80106 2.00000 13 -10.79054 2.00000 14 -10.75102 2.00000 15 -10.74549 2.00000 16 -10.57162 2.00000 17 -10.56100 2.00000 18 -10.55392 2.00000 19 -10.48421 2.00000 20 -10.43632 2.00000 21 -10.39928 2.00000 22 -10.34330 2.00000 23 -10.32891 2.00000 24 -10.27583 2.00000 25 -10.23006 2.00000 26 -10.19370 2.00000 27 -10.17499 2.00000 28 -10.10137 2.00000 29 -10.08911 2.00000 30 -10.08120 2.00000 31 -10.05469 2.00000 32 -10.03437 2.00000 33 -10.01737 2.00000 34 -10.01064 2.00000 35 -9.99463 2.00000 36 -9.97952 2.00000 37 -9.96392 2.00000 38 -9.95736 2.00000 39 -9.93208 2.00000 40 -9.93019 2.00000 41 -9.88273 2.00000 42 -9.85919 2.00000 43 -9.81094 2.00000 44 -9.78846 2.00000 45 -9.72796 2.00000 46 -9.66090 2.00000 47 -9.65077 2.00000 48 -9.61527 2.00000 49 -9.59304 2.00000 50 -9.57377 2.00000 51 -9.54859 2.00000 52 -9.47844 2.00000 53 -9.46842 2.00000 54 -9.37513 2.00000 55 -9.35357 2.00000 56 -9.34777 2.00000 57 -9.32733 2.00000 58 -9.28397 2.00000 59 -9.27052 2.00000 60 -9.26502 2.00000 61 -9.24400 2.00000 62 -9.23863 2.00000 63 -9.21482 2.00000 64 -9.20228 2.00000 65 -9.18182 2.00000 66 -9.16826 2.00000 67 -9.15772 2.00000 68 -9.14629 2.00000 69 -9.13169 2.00000 70 -9.10138 2.00000 71 -9.08923 2.00000 72 -9.08206 2.00000 73 -9.06726 2.00000 74 -9.05617 2.00000 75 -9.03631 2.00000 76 -8.99784 2.00000 77 -8.94184 2.00000 78 -8.92812 2.00000 79 -8.90815 2.00000 80 -8.89178 2.00000 81 -8.83495 2.00000 82 -8.79529 2.00000 83 -8.77233 2.00000 84 -8.76142 2.00000 85 -8.74155 2.00000 86 -8.70378 2.00000 87 -8.69070 2.00000 88 -8.68552 2.00000 89 -8.67561 2.00000 90 -8.61702 2.00000 91 -8.58346 2.00000 92 -8.54687 2.00000 93 -8.52981 2.00000 94 -8.47353 2.00000 95 -8.46377 2.00000 96 -8.44693 2.00000 97 -8.40979 2.00000 98 -8.40316 2.00000 99 -8.39422 2.00000 100 -8.37453 2.00000 101 -8.34109 2.00000 102 -8.32151 2.00000 103 -8.31924 2.00000 104 -8.30480 2.00000 105 -8.27340 2.00000 106 -8.27143 2.00000 107 -8.25331 2.00000 108 -8.25205 2.00000 109 -8.21494 2.00000 110 -8.20677 2.00000 111 -8.18998 2.00000 112 -8.17867 2.00000 113 -8.14976 2.00000 114 -8.13898 2.00000 115 -8.12877 2.00000 116 -8.12654 2.00000 117 -8.09497 2.00000 118 -8.07084 2.00000 119 -8.04747 2.00000 120 -8.01529 2.00000 121 -8.01117 2.00000 122 -8.00470 2.00000 123 -7.97776 2.00000 124 -7.92593 2.00000 125 -7.79756 2.00000 126 -7.69378 2.00000 127 -7.68173 2.00000 128 -7.66007 2.00000 129 -7.65899 2.00000 130 -7.65564 2.00000 131 -7.64238 2.00000 132 -7.60698 2.00000 133 -7.57909 2.00000 134 -7.56341 2.00000 135 -7.55205 2.00000 136 -7.54650 2.00000 137 -7.53026 2.00000 138 -7.51386 2.00000 139 -7.46868 2.00000 140 -7.45860 2.00000 141 -7.43702 2.00000 142 -7.40500 2.00000 143 -7.39695 2.00000 144 -7.38384 2.00000 145 -7.37449 2.00000 146 -7.34907 2.00000 147 -7.34218 2.00000 148 -7.30893 2.00000 149 -7.29747 2.00000 150 -7.29603 2.00000 151 -7.26370 2.00000 152 -7.25461 2.00000 153 -7.23867 2.00000 154 -7.23709 2.00000 155 -7.22163 2.00000 156 -7.17886 2.00000 157 -7.16945 2.00000 158 -7.13626 2.00000 159 -7.13445 2.00000 160 -7.09480 2.00000 161 -7.08850 2.00000 162 -7.08552 2.00000 163 -7.08363 2.00000 164 -7.06935 2.00000 165 -7.05606 2.00000 166 -7.04522 2.00000 167 -7.04382 2.00000 168 -7.03176 2.00000 169 -7.03018 2.00000 170 -7.02177 2.00000 171 -7.01674 2.00000 172 -7.00785 2.00000 173 -7.00526 2.00000 174 -6.99526 2.00000 175 -6.98754 2.00000 176 -6.97903 2.00000 177 -6.97484 2.00000 178 -6.97355 2.00000 179 -6.96413 2.00000 180 -6.94937 2.00000 181 -6.94621 2.00000 182 -6.94137 2.00000 183 -6.93728 2.00000 184 -6.92697 2.00000 185 -6.92241 2.00000 186 -6.88973 2.00000 187 -6.87506 2.00000 188 -6.83149 2.00000 189 -6.82817 2.00000 190 -6.77025 2.00000 191 -6.73560 2.00000 192 -6.69716 2.00000 193 -6.67197 2.00000 194 -6.65896 2.00000 195 -6.65822 2.00000 196 -6.64329 2.00000 197 -6.59549 2.00000 198 -6.59156 2.00000 199 -6.55870 2.00000 200 -6.54826 2.00000 201 -6.45443 2.00000 202 -6.45151 2.00000 203 -6.44183 2.00000 204 -6.38549 2.00000 205 -6.01424 2.00000 206 -5.95120 2.00000 207 -5.81925 2.00000 208 -5.81523 2.00000 209 -5.78306 2.00000 210 -5.61580 2.00000 211 -5.26352 2.00000 212 -4.61863 2.00000 213 -4.51724 1.99400 214 -4.40098 0.00593 215 -4.35659 0.00007 216 -4.18410 0.00000 217 -4.09180 0.00000 218 -4.05974 0.00000 219 -3.85325 0.00000 220 -3.78433 0.00000 221 -3.77878 0.00000 222 -3.64222 0.00000 223 -3.20635 0.00000 224 -3.10562 0.00000 225 -2.58982 0.00000 226 -2.47080 0.00000 227 -2.30230 0.00000 228 -2.16153 0.00000 229 -1.99657 0.00000 230 -1.89448 0.00000 231 -1.66066 0.00000 232 -1.34385 0.00000 233 -1.19182 0.00000 234 -1.16021 0.00000 235 -0.62187 0.00000 236 -0.61842 0.00000 237 -0.36407 0.00000 238 -0.31818 0.00000 239 0.47344 0.00000 240 0.49068 0.00000 241 0.72936 0.00000 242 0.75035 0.00000 243 0.84481 0.00000 244 1.00089 0.00000 245 1.13189 0.00000 246 1.15904 0.00000 247 1.18861 0.00000 248 1.47685 0.00000 249 1.59420 0.00000 Total Charge: 0.000000 electrons Dipole Moment: [-0.98382531 -0.27889322 -0.27306258] Forces in eV/Ang: 0 Au 0.05744 0.00015 -0.00082 1 Au 0.19313 -0.30107 -0.29146 2 Au 0.29288 0.06052 -0.13688 3 Au -0.28317 0.01874 0.10287 4 Au 0.32763 -0.11896 -0.00695 5 Au -0.20735 0.10380 0.04387 6 Au 0.04867 0.16109 0.12809 7 Au 0.05902 -0.32093 0.15057 8 Au -0.04033 -0.07713 -0.11263 9 Au 0.11259 0.23726 -0.29000 10 Au 0.02307 -0.10599 0.06962 11 Au -0.00860 0.14021 0.16059 12 Au -0.17663 -0.15243 -0.12294 13 Au -0.32449 0.44885 0.03135 14 Au -0.04429 -0.20045 0.00166 15 Au -0.13036 -0.13481 0.42913 16 Au -0.03808 0.12094 -0.15998 17 Au 0.38627 -0.14317 0.07197 18 Au 0.03187 0.12986 0.15468 19 Au -0.08029 -0.14751 0.01447 20 Au -0.00119 0.12927 -0.36442 21 Au 0.07111 -0.28710 0.27711 22 Au 0.03597 0.03460 -0.27418 23 Au -0.18518 0.42074 -0.18553 24 Au -0.16763 -0.04893 0.14929 25 Au 0.22157 0.06392 -0.13091 26 Au 0.20113 -0.08289 -0.11359 27 Au -0.09635 0.04275 0.06329 28 Au -0.19418 -0.14819 -0.16528 29 Au -0.38905 0.07264 0.42444 30 Au 0.21966 -0.19620 -0.14696 31 Au -0.17984 -0.06220 -0.03324 32 Au -0.07300 0.00444 -0.11195 33 Au 0.05708 -0.05262 -0.02302 34 Au -0.07586 0.10306 0.13908 35 Au 0.20579 0.21734 0.06289 36 Au 0.20898 0.01507 0.19798 37 Au 0.12616 -0.15445 -0.15339 38 C 5.41222 5.44231 5.35372 39 O -5.69774 -5.19623 -5.18726 Forces in eV/Ang: 0 Au 0.05744 0.00015 -0.00082 1 Au 0.19313 -0.30107 -0.29146 2 Au 0.29288 0.06052 -0.13688 3 Au -0.28317 0.01874 0.10287 4 Au 0.32763 -0.11896 -0.00695 5 Au -0.20735 0.10380 0.04387 6 Au 0.04867 0.16109 0.12809 7 Au 0.05902 -0.32093 0.15057 8 Au -0.04033 -0.07713 -0.11263 9 Au 0.11259 0.23726 -0.29000 10 Au 0.02307 -0.10599 0.06962 11 Au -0.00860 0.14021 0.16059 12 Au -0.17663 -0.15243 -0.12294 13 Au -0.32449 0.44885 0.03135 14 Au -0.04429 -0.20045 0.00166 15 Au -0.13036 -0.13481 0.42913 16 Au -0.03808 0.12094 -0.15998 17 Au 0.38627 -0.14317 0.07197 18 Au 0.03187 0.12986 0.15468 19 Au -0.08029 -0.14751 0.01447 20 Au -0.00119 0.12927 -0.36442 21 Au 0.07111 -0.28710 0.27711 22 Au 0.03597 0.03460 -0.27418 23 Au -0.18518 0.42074 -0.18553 24 Au -0.16763 -0.04893 0.14929 25 Au 0.22157 0.06392 -0.13091 26 Au 0.20113 -0.08289 -0.11359 27 Au -0.09635 0.04275 0.06329 28 Au -0.19418 -0.14819 -0.16528 29 Au -0.38905 0.07264 0.42444 30 Au 0.21966 -0.19620 -0.14696 31 Au -0.17984 -0.06220 -0.03324 32 Au -0.07300 0.00444 -0.11195 33 Au 0.05708 -0.05262 -0.02302 34 Au -0.07586 0.10306 0.13908 35 Au 0.20579 0.21734 0.06289 36 Au 0.20898 0.01507 0.19798 37 Au 0.12616 -0.15445 -0.15339 38 C 5.41222 5.44231 5.35372 39 O -5.69774 -5.19623 -5.18726 Positions: 0 Au 11.0963 10.0705 10.0706 1 Au 7.0964 10.0345 10.0347 2 Au 8.9975 12.0260 10.0290 3 Au 9.1028 8.0260 10.0347 4 Au 8.9984 10.0291 12.0261 5 Au 9.0986 10.0375 8.0264 6 Au 8.9608 12.0533 14.0619 7 Au 9.1041 12.0745 5.9850 8 Au 9.0263 7.9928 14.0274 9 Au 9.1131 7.9526 5.9657 10 Au 13.1485 10.0141 12.0934 11 Au 13.1269 10.0328 8.0166 12 Au 5.0798 9.9761 12.0273 13 Au 5.1815 9.9754 8.0002 14 Au 11.0148 13.9668 10.0562 15 Au 11.1305 5.9907 9.9613 16 Au 7.0108 14.0886 9.9850 17 Au 7.1539 5.9628 10.0240 18 Au 8.9580 14.0615 12.0523 19 Au 9.0272 14.0282 7.9943 20 Au 9.1051 5.9850 12.0714 21 Au 9.1133 5.9656 7.9526 22 Au 11.0191 10.0545 13.9698 23 Au 11.1313 9.9635 5.9899 24 Au 6.9892 10.0152 14.0993 25 Au 7.1077 10.0202 5.9665 26 Au 13.1683 12.0714 9.9993 27 Au 13.1117 7.9928 10.0324 28 Au 5.0798 12.0275 9.9762 29 Au 5.1803 8.0014 9.9793 30 Au 11.1123 12.1717 12.1717 31 Au 11.2594 12.1309 7.9371 32 Au 11.2518 7.9323 12.1302 33 Au 11.1957 7.8855 7.8859 34 Au 6.8392 12.1936 12.1933 35 Au 6.8780 12.2279 7.7658 36 Au 6.8785 7.7658 12.2283 37 Au 6.9503 7.8490 7.8490 38 C 14.6754 11.2815 11.2817 39 O 15.5909 12.0863 12.0863 .------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | Au | | | Au Au | | | Au AuAu | | | Au O | | | Au AuAu Au Au C | | | AuAu Au Au Au | | | Au Au Au | | | Au | | | Au Au Au AuAu | | | AuAu Au Au Au | | | Au AuAu | | | Au | | | Au Au | | .--------------Au--------------------------------. | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / |/ / *------------------------------------------------* Unit Cell: Periodic Length Points Spacing ----------------------------------------- x-axis no 20.0000 112 0.1786 y-axis no 20.0000 112 0.1786 z-axis no 20.0000 112 0.1786 Using the PBE Exchange-Correlation Functional. Spin-Paired Calculation Au-setup: name : Gold id : b12133f335f6ca0d89c4b1ccaa844e9a Z : 79 valence: 11 core : 68 charge : 0.0 file : /home/camp/askhl/setups/Au.PBE.gz cutoffs: 1.32(comp), 2.33(filt), 2.81(core), lmax=2 valence states: energy radius 6s(1) -5.728 1.323 6p(0) -0.775 1.323 5d(10) -6.891 1.323 *s 21.484 1.323 *p 26.436 1.323 *d 20.321 1.323 C-setup: name : Carbon id : 4aa54d4b901d75f77cc0ea3eec22967b Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/camp/askhl/setups/C.PBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2) -13.751 0.635 2p(2) -5.284 0.635 *s 13.461 0.635 *p 21.927 0.635 *d 0.000 0.635 O-setup: name : Oxygen id : c7d727ddbf81696289a2bba6bb064aec Z : 8 valence: 6 core : 2 charge : 0.0 file : /home/camp/askhl/setups/O.PBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -23.961 0.741 2p(4) -9.029 0.741 *s 3.251 0.741 *p 18.182 0.741 *d 0.000 0.741 Total Charge: 0.000000 Fermi Temperature: 0.010000 Mode: lcao Eigen Solver: lcao (direct) Diagonalizer: Lapack Inverse Cholesky: Lapack Poisson Solver: GaussSeidel (Mehrstellen finite-difference stencil) Interpolation: 6th Order Reference Energy: -19633809.731714 Gamma Point Calculation Using Domain Decomposition: 2 x 2 x 1 1 k-point in the Irreducible Part of the Brillouin Zone (total: 1) Linear Mixing Parameter: 0.1 Pulay Mixing with 5 Old Densities Damping of Long Wave Oscillations: 100 Convergence Criteria: Total Energy Change per Atom: 0.001 eV / atom Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 250 Bands to Converge: Occupied States Only Number of Valence Electrons: 428 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 06:58:18 -77.10693 3 5 iter: 2 06:58:43 -2.6 -77.04333 3 4 iter: 3 06:59:05 -2.8 -77.02670 2 3 iter: 4 06:59:26 -3.0 -77.02096 2 2 iter: 5 06:59:48 -3.1 -77.01840 2 3 iter: 6 07:00:11 -3.3 -77.01902 3 3 iter: 7 07:00:32 -3.6 -77.01785 2 2 iter: 8 07:00:52 -3.8 -77.01770 2 2 iter: 9 07:01:13 -4.0 -77.01772 2 2 ------------------------------------ Converged After 9 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -19633809.73171) ------------------------- Kinetic: -500.24302 Potential: +474.68242 External: +0.00000 XC: -52.73933 Entropy (-ST): -0.00367 Local: +1.28404 ------------------------- Free Energy: -77.01956 Zero Kelvin: -77.01772 Fermi Level: -4.4485313424 Band Eigenvalues Occupancy 0 -23.54442 2.00000 1 -14.66248 2.00000 2 -13.00317 2.00000 3 -11.84476 2.00000 4 -11.79199 2.00000 5 -11.77101 2.00000 6 -11.06502 2.00000 7 -11.04241 2.00000 8 -11.01576 2.00000 9 -10.92248 2.00000 10 -10.91472 2.00000 11 -10.84852 2.00000 12 -10.80676 2.00000 13 -10.78212 2.00000 14 -10.75860 2.00000 15 -10.70716 2.00000 16 -10.58039 2.00000 17 -10.56233 2.00000 18 -10.54117 2.00000 19 -10.50352 2.00000 20 -10.45140 2.00000 21 -10.39611 2.00000 22 -10.34730 2.00000 23 -10.29190 2.00000 24 -10.24880 2.00000 25 -10.24280 2.00000 26 -10.16733 2.00000 27 -10.15132 2.00000 28 -10.11592 2.00000 29 -10.11390 2.00000 30 -10.07947 2.00000 31 -10.05463 2.00000 32 -10.02977 2.00000 33 -10.02540 2.00000 34 -9.98189 2.00000 35 -9.97991 2.00000 36 -9.97114 2.00000 37 -9.95697 2.00000 38 -9.94362 2.00000 39 -9.92836 2.00000 40 -9.90023 2.00000 41 -9.87901 2.00000 42 -9.85959 2.00000 43 -9.81138 2.00000 44 -9.79083 2.00000 45 -9.76080 2.00000 46 -9.66070 2.00000 47 -9.63107 2.00000 48 -9.61454 2.00000 49 -9.59986 2.00000 50 -9.56688 2.00000 51 -9.53854 2.00000 52 -9.47193 2.00000 53 -9.43570 2.00000 54 -9.36944 2.00000 55 -9.35053 2.00000 56 -9.33177 2.00000 57 -9.31690 2.00000 58 -9.30749 2.00000 59 -9.26973 2.00000 60 -9.25792 2.00000 61 -9.24585 2.00000 62 -9.23378 2.00000 63 -9.21134 2.00000 64 -9.19286 2.00000 65 -9.19008 2.00000 66 -9.17739 2.00000 67 -9.16993 2.00000 68 -9.12144 2.00000 69 -9.11853 2.00000 70 -9.10076 2.00000 71 -9.09417 2.00000 72 -9.07167 2.00000 73 -9.06621 2.00000 74 -9.05907 2.00000 75 -9.02818 2.00000 76 -8.98402 2.00000 77 -8.95132 2.00000 78 -8.92759 2.00000 79 -8.89722 2.00000 80 -8.88583 2.00000 81 -8.83355 2.00000 82 -8.79707 2.00000 83 -8.78438 2.00000 84 -8.76790 2.00000 85 -8.75900 2.00000 86 -8.71463 2.00000 87 -8.69974 2.00000 88 -8.67975 2.00000 89 -8.67166 2.00000 90 -8.61286 2.00000 91 -8.56830 2.00000 92 -8.54360 2.00000 93 -8.49714 2.00000 94 -8.48519 2.00000 95 -8.45073 2.00000 96 -8.43563 2.00000 97 -8.40216 2.00000 98 -8.39893 2.00000 99 -8.37726 2.00000 100 -8.37434 2.00000 101 -8.32957 2.00000 102 -8.32767 2.00000 103 -8.31333 2.00000 104 -8.30088 2.00000 105 -8.29559 2.00000 106 -8.26861 2.00000 107 -8.25116 2.00000 108 -8.24634 2.00000 109 -8.22366 2.00000 110 -8.22267 2.00000 111 -8.19376 2.00000 112 -8.17209 2.00000 113 -8.14783 2.00000 114 -8.12694 2.00000 115 -8.12343 2.00000 116 -8.11591 2.00000 117 -8.06486 2.00000 118 -8.05478 2.00000 119 -8.04532 2.00000 120 -8.02202 2.00000 121 -8.01574 2.00000 122 -7.99973 2.00000 123 -7.97638 2.00000 124 -7.90912 2.00000 125 -7.79461 2.00000 126 -7.69326 2.00000 127 -7.69068 2.00000 128 -7.67736 2.00000 129 -7.66099 2.00000 130 -7.63753 2.00000 131 -7.63211 2.00000 132 -7.60967 2.00000 133 -7.58002 2.00000 134 -7.57378 2.00000 135 -7.55599 2.00000 136 -7.54016 2.00000 137 -7.53429 2.00000 138 -7.51381 2.00000 139 -7.48794 2.00000 140 -7.46709 2.00000 141 -7.42931 2.00000 142 -7.40176 2.00000 143 -7.38939 2.00000 144 -7.38077 2.00000 145 -7.37574 2.00000 146 -7.35190 2.00000 147 -7.34067 2.00000 148 -7.30754 2.00000 149 -7.30510 2.00000 150 -7.27800 2.00000 151 -7.25490 2.00000 152 -7.24803 2.00000 153 -7.24448 2.00000 154 -7.23751 2.00000 155 -7.23448 2.00000 156 -7.19395 2.00000 157 -7.16875 2.00000 158 -7.15209 2.00000 159 -7.13186 2.00000 160 -7.10497 2.00000 161 -7.09151 2.00000 162 -7.08578 2.00000 163 -7.07907 2.00000 164 -7.07399 2.00000 165 -7.06262 2.00000 166 -7.04569 2.00000 167 -7.04137 2.00000 168 -7.03189 2.00000 169 -7.02973 2.00000 170 -7.02412 2.00000 171 -7.02037 2.00000 172 -7.01539 2.00000 173 -7.00829 2.00000 174 -7.00325 2.00000 175 -6.99751 2.00000 176 -6.99048 2.00000 177 -6.98540 2.00000 178 -6.97681 2.00000 179 -6.97431 2.00000 180 -6.96736 2.00000 181 -6.95776 2.00000 182 -6.94772 2.00000 183 -6.93451 2.00000 184 -6.93049 2.00000 185 -6.92644 2.00000 186 -6.89757 2.00000 187 -6.87330 2.00000 188 -6.85836 2.00000 189 -6.83326 2.00000 190 -6.76317 2.00000 191 -6.72855 2.00000 192 -6.71399 2.00000 193 -6.69089 2.00000 194 -6.66813 2.00000 195 -6.65609 2.00000 196 -6.63810 2.00000 197 -6.61798 2.00000 198 -6.59504 2.00000 199 -6.56047 2.00000 200 -6.55387 2.00000 201 -6.45763 2.00000 202 -6.45342 2.00000 203 -6.44995 2.00000 204 -6.38332 2.00000 205 -6.02908 2.00000 206 -5.95829 2.00000 207 -5.82166 2.00000 208 -5.81158 2.00000 209 -5.79201 2.00000 210 -5.62414 2.00000 211 -5.27241 2.00000 212 -4.62881 2.00000 213 -4.48842 1.96364 214 -4.40842 0.03560 215 -4.36984 0.00076 216 -4.18722 0.00000 217 -4.10215 0.00000 218 -4.07442 0.00000 219 -3.85411 0.00000 220 -3.80899 0.00000 221 -3.78217 0.00000 222 -3.64430 0.00000 223 -3.23442 0.00000 224 -3.14346 0.00000 225 -2.61833 0.00000 226 -2.45973 0.00000 227 -2.30839 0.00000 228 -2.20419 0.00000 229 -1.99835 0.00000 230 -1.87245 0.00000 231 -1.67486 0.00000 232 -1.33264 0.00000 233 -1.21177 0.00000 234 -1.18000 0.00000 235 -0.62071 0.00000 236 -0.58553 0.00000 237 -0.37410 0.00000 238 -0.33946 0.00000 239 0.48676 0.00000 240 0.50039 0.00000 241 0.73162 0.00000 242 0.74107 0.00000 243 0.79150 0.00000 244 0.99554 0.00000 245 1.10833 0.00000 246 1.20711 0.00000 247 1.23029 0.00000 248 1.42824 0.00000 249 1.61173 0.00000 Total Charge: -0.000000 electrons Dipole Moment: [-1.00945878 -0.27226298 -0.28163755] Forces in eV/Ang: 0 Au -0.37602 -0.29237 -0.27876 1 Au 0.10126 0.06818 0.07534 2 Au -0.07014 0.00438 0.03753 3 Au 0.22757 -0.03118 -0.22607 4 Au -0.10263 0.02021 0.07083 5 Au 0.20641 -0.23167 -0.13227 6 Au 0.01316 -0.01775 0.07091 7 Au 0.10241 -0.32644 0.06279 8 Au 0.10224 0.20191 -0.04791 9 Au -0.18711 0.24699 0.08850 10 Au 0.46300 -0.14473 0.09219 11 Au -0.04790 -0.31053 -0.00392 12 Au 0.01972 0.04328 -0.03328 13 Au -0.35189 0.29820 0.03236 14 Au -0.02052 0.06523 -0.12455 15 Au -0.28858 0.02103 0.28593 16 Au -0.05400 -0.05255 0.03982 17 Au 0.08063 -0.10770 -0.00497 18 Au 0.00742 0.07261 -0.00421 19 Au 0.17196 -0.04507 0.10255 20 Au 0.14657 0.04298 -0.23219 21 Au -0.14285 0.06836 0.16757 22 Au -0.10449 -0.13440 0.09907 23 Au -0.27032 0.29121 0.13461 24 Au 0.05994 -0.09508 -0.09943 25 Au 0.34151 0.03132 -0.14943 26 Au 0.34095 0.24030 -0.10461 27 Au 0.03473 0.14335 -0.22329 28 Au 0.02139 -0.03338 0.04319 29 Au -0.24608 -0.05166 0.27799 30 Au 0.07288 0.03964 0.02437 31 Au -0.43153 0.04598 -0.25385 32 Au -0.40412 -0.20652 0.07730 33 Au 0.20203 0.26786 0.20485 34 Au 0.02324 -0.03557 -0.07762 35 Au -0.01085 0.01696 0.02133 36 Au -0.00892 0.07684 0.04504 37 Au 0.56758 -0.32275 -0.27914 38 C 5.61713 5.41515 5.50623 39 O -5.76737 -5.19957 -5.20281 Forces in eV/Ang: 0 Au -0.37602 -0.29237 -0.27876 1 Au 0.10126 0.06818 0.07534 2 Au -0.07014 0.00438 0.03753 3 Au 0.22757 -0.03118 -0.22607 4 Au -0.10263 0.02021 0.07083 5 Au 0.20641 -0.23167 -0.13227 6 Au 0.01316 -0.01775 0.07091 7 Au 0.10241 -0.32644 0.06279 8 Au 0.10224 0.20191 -0.04791 9 Au -0.18711 0.24699 0.08850 10 Au 0.46300 -0.14473 0.09219 11 Au -0.04790 -0.31053 -0.00392 12 Au 0.01972 0.04328 -0.03328 13 Au -0.35189 0.29820 0.03236 14 Au -0.02052 0.06523 -0.12455 15 Au -0.28858 0.02103 0.28593 16 Au -0.05400 -0.05255 0.03982 17 Au 0.08063 -0.10770 -0.00497 18 Au 0.00742 0.07261 -0.00421 19 Au 0.17196 -0.04507 0.10255 20 Au 0.14657 0.04298 -0.23219 21 Au -0.14285 0.06836 0.16757 22 Au -0.10449 -0.13440 0.09907 23 Au -0.27032 0.29121 0.13461 24 Au 0.05994 -0.09508 -0.09943 25 Au 0.34151 0.03132 -0.14943 26 Au 0.34095 0.24030 -0.10461 27 Au 0.03473 0.14335 -0.22329 28 Au 0.02139 -0.03338 0.04319 29 Au -0.24608 -0.05166 0.27799 30 Au 0.07288 0.03964 0.02437 31 Au -0.43153 0.04598 -0.25385 32 Au -0.40412 -0.20652 0.07730 33 Au 0.20203 0.26786 0.20485 34 Au 0.02324 -0.03557 -0.07762 35 Au -0.01085 0.01696 0.02133 36 Au -0.00892 0.07684 0.04504 37 Au 0.56758 -0.32275 -0.27914 38 C 5.61713 5.41515 5.50623 39 O -5.76737 -5.19957 -5.20281 Positions: 0 Au 11.0612 10.0569 10.0572 1 Au 7.0741 10.0580 10.0581 2 Au 8.9575 12.0263 10.0270 3 Au 9.1244 8.0206 10.0202 4 Au 8.9585 10.0269 12.0264 5 Au 9.1311 10.0154 8.0191 6 Au 8.9490 12.0150 14.0621 7 Au 9.0912 12.1123 5.9835 8 Au 9.0344 8.0281 14.0443 9 Au 9.0880 7.9444 5.9957 10 Au 13.1734 9.9879 12.0831 11 Au 13.1249 10.0041 7.9962 12 Au 5.0875 10.0069 12.0516 13 Au 5.1905 9.9401 7.9905 14 Au 11.0173 14.0024 10.0383 15 Au 11.1053 6.0165 9.9440 16 Au 6.9867 14.0942 10.0020 17 Au 7.1139 5.9638 10.0246 18 Au 8.9544 14.0627 12.0209 19 Au 9.0340 14.0451 8.0299 20 Au 9.0927 5.9837 12.1094 21 Au 9.0880 5.9954 7.9443 22 Au 11.0136 10.0370 14.0054 23 Au 11.1069 9.9446 6.0153 24 Au 7.0051 9.9806 14.0869 25 Au 7.1469 10.0264 5.9619 26 Au 13.1496 12.1059 10.0072 27 Au 13.1352 8.0150 10.0089 28 Au 5.0875 12.0517 10.0071 29 Au 5.1906 7.9909 9.9421 30 Au 11.0898 12.1893 12.1892 31 Au 11.2229 12.1372 7.9222 32 Au 11.2208 7.9229 12.1398 33 Au 11.2235 7.8994 7.8996 34 Au 6.8731 12.1785 12.1785 35 Au 6.8537 12.2022 7.7695 36 Au 6.8527 7.7702 12.2010 37 Au 6.9876 7.8388 7.8388 38 C 14.6835 11.2688 11.2692 39 O 15.6193 12.0664 12.0664 .------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | Au | | | Au Au | | | Au Au Au | | | Au O | | | Au AuAu Au Au C | | | AAu Au Au Au | | | Au Au Au | | | Au | | | Au Au Au AuAu | | | AuAu Au Au Au | | | Au AuAu | | | Au | | | Au Au | | .--------------Au--------------------------------. | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / |/ / *------------------------------------------------* Unit Cell: Periodic Length Points Spacing ----------------------------------------- x-axis no 20.0000 112 0.1786 y-axis no 20.0000 112 0.1786 z-axis no 20.0000 112 0.1786 Using the PBE Exchange-Correlation Functional. Spin-Paired Calculation Au-setup: name : Gold id : b12133f335f6ca0d89c4b1ccaa844e9a Z : 79 valence: 11 core : 68 charge : 0.0 file : /home/camp/askhl/setups/Au.PBE.gz cutoffs: 1.32(comp), 2.33(filt), 2.81(core), lmax=2 valence states: energy radius 6s(1) -5.728 1.323 6p(0) -0.775 1.323 5d(10) -6.891 1.323 *s 21.484 1.323 *p 26.436 1.323 *d 20.321 1.323 C-setup: name : Carbon id : 4aa54d4b901d75f77cc0ea3eec22967b Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/camp/askhl/setups/C.PBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2) -13.751 0.635 2p(2) -5.284 0.635 *s 13.461 0.635 *p 21.927 0.635 *d 0.000 0.635 O-setup: name : Oxygen id : c7d727ddbf81696289a2bba6bb064aec Z : 8 valence: 6 core : 2 charge : 0.0 file : /home/camp/askhl/setups/O.PBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -23.961 0.741 2p(4) -9.029 0.741 *s 3.251 0.741 *p 18.182 0.741 *d 0.000 0.741 Total Charge: 0.000000 Fermi Temperature: 0.010000 Mode: lcao Eigen Solver: lcao (direct) Diagonalizer: Lapack Inverse Cholesky: Lapack Poisson Solver: GaussSeidel (Mehrstellen finite-difference stencil) Interpolation: 6th Order Reference Energy: -19633809.731714 Gamma Point Calculation Using Domain Decomposition: 2 x 2 x 1 1 k-point in the Irreducible Part of the Brillouin Zone (total: 1) Linear Mixing Parameter: 0.1 Pulay Mixing with 5 Old Densities Damping of Long Wave Oscillations: 100 Convergence Criteria: Total Energy Change per Atom: 0.001 eV / atom Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 250 Bands to Converge: Occupied States Only Number of Valence Electrons: 428 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 07:02:09 -77.05166 3 5 iter: 2 07:02:34 -2.4 -76.94039 5 5 iter: 3 07:02:57 -2.8 -76.92720 3 3 iter: 4 07:03:19 -3.0 -76.92356 2 3 iter: 5 07:03:41 -3.1 -76.92218 3 3 iter: 6 07:04:04 -3.3 -76.92135 2 3 iter: 7 07:04:25 -3.6 -76.92058 2 2 iter: 8 07:04:45 -3.9 -76.92061 2 2 iter: 9 07:05:06 -4.0 -76.92083 2 2 ------------------------------------ Converged After 9 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -19633809.73171) ------------------------- Kinetic: -494.37058 Potential: +469.40514 External: +0.00000 XC: -53.26592 Entropy (-ST): -0.00098 Local: +1.31102 ------------------------- Free Energy: -76.92132 Zero Kelvin: -76.92083 Fermi Level: -4.46354972828 Band Eigenvalues Occupancy 0 -23.48371 2.00000 1 -14.57568 2.00000 2 -13.02344 2.00000 3 -11.89302 2.00000 4 -11.78588 2.00000 5 -11.78025 2.00000 6 -11.08339 2.00000 7 -11.04352 2.00000 8 -11.01416 2.00000 9 -10.95928 2.00000 10 -10.87176 2.00000 11 -10.86415 2.00000 12 -10.80647 2.00000 13 -10.79817 2.00000 14 -10.75947 2.00000 15 -10.74593 2.00000 16 -10.56753 2.00000 17 -10.56270 2.00000 18 -10.55514 2.00000 19 -10.46563 2.00000 20 -10.43827 2.00000 21 -10.40145 2.00000 22 -10.33404 2.00000 23 -10.33061 2.00000 24 -10.27957 2.00000 25 -10.23707 2.00000 26 -10.19698 2.00000 27 -10.17270 2.00000 28 -10.10709 2.00000 29 -10.09082 2.00000 30 -10.08770 2.00000 31 -10.05941 2.00000 32 -10.03965 2.00000 33 -10.02151 2.00000 34 -10.01386 2.00000 35 -9.99935 2.00000 36 -9.98160 2.00000 37 -9.97035 2.00000 38 -9.96516 2.00000 39 -9.93916 2.00000 40 -9.93818 2.00000 41 -9.88702 2.00000 42 -9.86488 2.00000 43 -9.81748 2.00000 44 -9.78410 2.00000 45 -9.71519 2.00000 46 -9.65856 2.00000 47 -9.65406 2.00000 48 -9.61892 2.00000 49 -9.60232 2.00000 50 -9.57658 2.00000 51 -9.55195 2.00000 52 -9.48043 2.00000 53 -9.46440 2.00000 54 -9.37668 2.00000 55 -9.35596 2.00000 56 -9.34889 2.00000 57 -9.33283 2.00000 58 -9.28973 2.00000 59 -9.27356 2.00000 60 -9.27020 2.00000 61 -9.24983 2.00000 62 -9.24524 2.00000 63 -9.21881 2.00000 64 -9.20813 2.00000 65 -9.18480 2.00000 66 -9.17383 2.00000 67 -9.16020 2.00000 68 -9.15282 2.00000 69 -9.13858 2.00000 70 -9.10346 2.00000 71 -9.09151 2.00000 72 -9.08867 2.00000 73 -9.06932 2.00000 74 -9.05873 2.00000 75 -9.04328 2.00000 76 -9.00459 2.00000 77 -8.94635 2.00000 78 -8.92818 2.00000 79 -8.91040 2.00000 80 -8.89936 2.00000 81 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2.00000 130 -7.65873 2.00000 131 -7.64518 2.00000 132 -7.61385 2.00000 133 -7.58386 2.00000 134 -7.56931 2.00000 135 -7.55657 2.00000 136 -7.55165 2.00000 137 -7.53464 2.00000 138 -7.51886 2.00000 139 -7.47375 2.00000 140 -7.46274 2.00000 141 -7.43972 2.00000 142 -7.40922 2.00000 143 -7.39954 2.00000 144 -7.38490 2.00000 145 -7.37973 2.00000 146 -7.35534 2.00000 147 -7.34818 2.00000 148 -7.31498 2.00000 149 -7.30163 2.00000 150 -7.27769 2.00000 151 -7.26300 2.00000 152 -7.26027 2.00000 153 -7.23798 2.00000 154 -7.23767 2.00000 155 -7.22683 2.00000 156 -7.18389 2.00000 157 -7.16426 2.00000 158 -7.14295 2.00000 159 -7.13662 2.00000 160 -7.09838 2.00000 161 -7.09281 2.00000 162 -7.09051 2.00000 163 -7.08983 2.00000 164 -7.07560 2.00000 165 -7.06052 2.00000 166 -7.04933 2.00000 167 -7.04770 2.00000 168 -7.03719 2.00000 169 -7.03609 2.00000 170 -7.02323 2.00000 171 -7.02096 2.00000 172 -7.01128 2.00000 173 -7.00999 2.00000 174 -6.99859 2.00000 175 -6.99004 2.00000 176 -6.98359 2.00000 177 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0.00000 225 -2.62095 0.00000 226 -2.47479 0.00000 227 -2.30666 0.00000 228 -2.16688 0.00000 229 -2.00078 0.00000 230 -1.89742 0.00000 231 -1.66351 0.00000 232 -1.34086 0.00000 233 -1.20378 0.00000 234 -1.17203 0.00000 235 -0.62842 0.00000 236 -0.62374 0.00000 237 -0.37735 0.00000 238 -0.33307 0.00000 239 0.46512 0.00000 240 0.48429 0.00000 241 0.72250 0.00000 242 0.74552 0.00000 243 0.82553 0.00000 244 0.98942 0.00000 245 1.12767 0.00000 246 1.15322 0.00000 247 1.18537 0.00000 248 1.46584 0.00000 249 1.58275 0.00000 Total Charge: 0.000000 electrons Dipole Moment: [-1.03263005 -0.28414686 -0.27757244] Forces in eV/Ang: 0 Au 0.07715 -0.00086 0.00074 1 Au 0.16485 -0.29016 -0.30249 2 Au 0.31358 0.06159 -0.12330 3 Au -0.21066 -0.01886 0.05710 4 Au 0.34112 -0.10675 0.00920 5 Au -0.21611 0.09664 0.05250 6 Au 0.06501 0.16230 0.13056 7 Au 0.05821 -0.31814 0.14053 8 Au -0.02455 -0.08636 -0.11472 9 Au 0.10599 0.22729 -0.30836 10 Au 0.07709 -0.07012 0.04195 11 Au -0.03573 0.12275 0.14538 12 Au -0.17346 -0.15133 -0.12259 13 Au -0.30109 0.45097 0.02225 14 Au -0.04675 -0.20543 0.01248 15 Au -0.14945 -0.09844 0.41951 16 Au -0.06505 0.13211 -0.11638 17 Au 0.37488 -0.15576 0.06839 18 Au 0.04121 0.11980 0.12578 19 Au -0.06487 -0.12825 -0.00632 20 Au 0.01135 0.13216 -0.36009 21 Au 0.06544 -0.28723 0.28893 22 Au 0.04142 0.03506 -0.27730 23 Au -0.16986 0.41382 -0.18005 24 Au -0.18408 -0.03626 0.16437 25 Au 0.20165 0.06585 -0.11929 26 Au 0.23861 -0.10582 -0.08790 27 Au -0.10604 0.03440 0.04057 28 Au -0.17781 -0.14057 -0.16379 29 Au -0.37987 0.07586 0.43160 30 Au 0.19955 -0.18786 -0.13401 31 Au -0.16026 -0.06683 -0.02390 32 Au -0.11795 -0.01487 -0.09766 33 Au 0.10013 -0.03268 0.01623 34 Au -0.10031 0.11162 0.13709 35 Au 0.18299 0.18457 0.05796 36 Au 0.19214 0.01291 0.18713 37 Au 0.11718 -0.14479 -0.15574 38 C 5.55075 5.40618 5.31075 39 O -5.89076 -5.18215 -5.17319 Forces in eV/Ang: 0 Au 0.07715 -0.00086 0.00074 1 Au 0.16485 -0.29016 -0.30249 2 Au 0.31358 0.06159 -0.12330 3 Au -0.21066 -0.01886 0.05710 4 Au 0.34112 -0.10675 0.00920 5 Au -0.21611 0.09664 0.05250 6 Au 0.06501 0.16230 0.13056 7 Au 0.05821 -0.31814 0.14053 8 Au -0.02455 -0.08636 -0.11472 9 Au 0.10599 0.22729 -0.30836 10 Au 0.07709 -0.07012 0.04195 11 Au -0.03573 0.12275 0.14538 12 Au -0.17346 -0.15133 -0.12259 13 Au -0.30109 0.45097 0.02225 14 Au -0.04675 -0.20543 0.01248 15 Au -0.14945 -0.09844 0.41951 16 Au -0.06505 0.13211 -0.11638 17 Au 0.37488 -0.15576 0.06839 18 Au 0.04121 0.11980 0.12578 19 Au -0.06487 -0.12825 -0.00632 20 Au 0.01135 0.13216 -0.36009 21 Au 0.06544 -0.28723 0.28893 22 Au 0.04142 0.03506 -0.27730 23 Au -0.16986 0.41382 -0.18005 24 Au -0.18408 -0.03626 0.16437 25 Au 0.20165 0.06585 -0.11929 26 Au 0.23861 -0.10582 -0.08790 27 Au -0.10604 0.03440 0.04057 28 Au -0.17781 -0.14057 -0.16379 29 Au -0.37987 0.07586 0.43160 30 Au 0.19955 -0.18786 -0.13401 31 Au -0.16026 -0.06683 -0.02390 32 Au -0.11795 -0.01487 -0.09766 33 Au 0.10013 -0.03268 0.01623 34 Au -0.10031 0.11162 0.13709 35 Au 0.18299 0.18457 0.05796 36 Au 0.19214 0.01291 0.18713 37 Au 0.11718 -0.14479 -0.15574 38 C 5.55075 5.40618 5.31075 39 O -5.89076 -5.18215 -5.17319 Positions: 0 Au 11.0969 10.0698 10.0698 1 Au 7.0970 10.0348 10.0349 2 Au 8.9975 12.0262 10.0293 3 Au 9.0919 8.0287 10.0421 4 Au 8.9984 10.0293 12.0263 5 Au 9.0987 10.0376 8.0265 6 Au 8.9608 12.0533 14.0623 7 Au 9.1040 12.0745 5.9849 8 Au 9.0272 7.9926 14.0272 9 Au 9.1135 7.9534 5.9663 10 Au 13.1469 10.0157 12.0942 11 Au 13.1276 10.0361 8.0200 12 Au 5.0799 9.9760 12.0274 13 Au 5.1808 9.9775 8.0010 14 Au 11.0142 13.9668 10.0563 15 Au 11.1299 5.9910 9.9626 16 Au 7.0187 14.0870 9.9790 17 Au 7.1539 5.9628 10.0242 18 Au 8.9593 14.0616 12.0606 19 Au 9.0281 14.0281 7.9942 20 Au 9.1051 5.9849 12.0714 21 Au 9.1137 5.9662 7.9535 22 Au 11.0185 10.0546 13.9698 23 Au 11.1307 9.9648 5.9903 24 Au 6.9896 10.0152 14.0997 25 Au 7.1078 10.0198 5.9668 26 Au 13.1685 12.0716 9.9988 27 Au 13.1118 7.9935 10.0331 28 Au 5.0799 12.0276 9.9761 29 Au 5.1802 8.0016 9.9792 30 Au 11.1163 12.1680 12.1681 31 Au 11.2593 12.1308 7.9374 32 Au 11.2574 7.9341 12.1282 33 Au 11.1903 7.8834 7.8839 34 Au 6.8390 12.1935 12.1931 35 Au 6.8807 12.2313 7.7650 36 Au 6.8796 7.7653 12.2301 37 Au 6.9503 7.8492 7.8491 38 C 14.6673 11.2947 11.2950 39 O 15.6477 12.0465 12.0465 .------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | Au | | | Au Au | | | Au AuAu | | | Au O | | | Au AuAu Au Au C | | | AuAu Au Au Au | | | Au Au Au | | | Au | | | Au Au Au AuAu | | | AuAu Au Au Au | | | Au AuAu | | | Au | | | Au Au | | .--------------Au--------------------------------. | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / |/ / *------------------------------------------------* Unit Cell: Periodic Length Points Spacing ----------------------------------------- x-axis no 20.0000 112 0.1786 y-axis no 20.0000 112 0.1786 z-axis no 20.0000 112 0.1786 Using the PBE Exchange-Correlation Functional. Spin-Paired Calculation Au-setup: name : Gold id : b12133f335f6ca0d89c4b1ccaa844e9a Z : 79 valence: 11 core : 68 charge : 0.0 file : /home/camp/askhl/setups/Au.PBE.gz cutoffs: 1.32(comp), 2.33(filt), 2.81(core), lmax=2 valence states: energy radius 6s(1) -5.728 1.323 6p(0) -0.775 1.323 5d(10) -6.891 1.323 *s 21.484 1.323 *p 26.436 1.323 *d 20.321 1.323 C-setup: name : Carbon id : 4aa54d4b901d75f77cc0ea3eec22967b Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/camp/askhl/setups/C.PBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2) -13.751 0.635 2p(2) -5.284 0.635 *s 13.461 0.635 *p 21.927 0.635 *d 0.000 0.635 O-setup: name : Oxygen id : c7d727ddbf81696289a2bba6bb064aec Z : 8 valence: 6 core : 2 charge : 0.0 file : /home/camp/askhl/setups/O.PBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -23.961 0.741 2p(4) -9.029 0.741 *s 3.251 0.741 *p 18.182 0.741 *d 0.000 0.741 Total Charge: 0.000000 Fermi Temperature: 0.010000 Mode: lcao Eigen Solver: lcao (direct) Diagonalizer: Lapack Inverse Cholesky: Lapack Poisson Solver: GaussSeidel (Mehrstellen finite-difference stencil) Interpolation: 6th Order Reference Energy: -19633809.731714 Gamma Point Calculation Using Domain Decomposition: 2 x 2 x 1 1 k-point in the Irreducible Part of the Brillouin Zone (total: 1) Linear Mixing Parameter: 0.1 Pulay Mixing with 5 Old Densities Damping of Long Wave Oscillations: 100 Convergence Criteria: Total Energy Change per Atom: 0.001 eV / atom Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 250 Bands to Converge: Occupied States Only Number of Valence Electrons: 428 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 07:06:02 -77.35572 3 5 iter: 2 07:06:28 -2.4 -77.19704 5 5 iter: 3 07:06:50 -2.7 -77.17736 3 3 iter: 4 07:07:13 -2.9 -77.16666 2 3 iter: 5 07:07:35 -3.1 -77.16317 3 3 iter: 6 07:07:58 -3.3 -77.16296 2 3 iter: 7 07:08:18 -3.5 -77.16285 2 2 iter: 8 07:08:39 -3.8 -77.16339 2 2 iter: 9 07:09:00 -4.0 -77.16326 2 2 iter: 10 07:09:21 -4.3 -77.16323 2 2 ------------------------------------ Converged After 10 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -19633809.73171) ------------------------- Kinetic: -499.89854 Potential: +474.35293 External: +0.00000 XC: -52.91057 Entropy (-ST): -0.00403 Local: +1.29497 ------------------------- Free Energy: -77.16525 Zero Kelvin: -77.16323 Fermi Level: -4.44529474532 Band Eigenvalues Occupancy 0 -23.71411 2.00000 1 -14.68670 2.00000 2 -13.00313 2.00000 3 -11.84528 2.00000 4 -11.78942 2.00000 5 -11.76953 2.00000 6 -11.06535 2.00000 7 -11.04385 2.00000 8 -11.01597 2.00000 9 -10.92830 2.00000 10 -10.91365 2.00000 11 -10.84719 2.00000 12 -10.80792 2.00000 13 -10.78456 2.00000 14 -10.75589 2.00000 15 -10.71166 2.00000 16 -10.60316 2.00000 17 -10.56389 2.00000 18 -10.55362 2.00000 19 -10.50694 2.00000 20 -10.45229 2.00000 21 -10.39899 2.00000 22 -10.35386 2.00000 23 -10.29068 2.00000 24 -10.24993 2.00000 25 -10.24206 2.00000 26 -10.16638 2.00000 27 -10.15007 2.00000 28 -10.11362 2.00000 29 -10.11253 2.00000 30 -10.07894 2.00000 31 -10.05455 2.00000 32 -10.02921 2.00000 33 -10.02414 2.00000 34 -9.98080 2.00000 35 -9.97825 2.00000 36 -9.96943 2.00000 37 -9.95414 2.00000 38 -9.94304 2.00000 39 -9.92812 2.00000 40 -9.89709 2.00000 41 -9.87748 2.00000 42 -9.85677 2.00000 43 -9.80748 2.00000 44 -9.79522 2.00000 45 -9.77103 2.00000 46 -9.66188 2.00000 47 -9.62792 2.00000 48 -9.61285 2.00000 49 -9.59888 2.00000 50 -9.56882 2.00000 51 -9.53608 2.00000 52 -9.47610 2.00000 53 -9.43258 2.00000 54 -9.37053 2.00000 55 -9.35134 2.00000 56 -9.32942 2.00000 57 -9.31778 2.00000 58 -9.30457 2.00000 59 -9.26791 2.00000 60 -9.25836 2.00000 61 -9.24552 2.00000 62 -9.23122 2.00000 63 -9.21117 2.00000 64 -9.19251 2.00000 65 -9.18734 2.00000 66 -9.17563 2.00000 67 -9.16867 2.00000 68 -9.11890 2.00000 69 -9.11795 2.00000 70 -9.10322 2.00000 71 -9.09538 2.00000 72 -9.07009 2.00000 73 -9.06415 2.00000 74 -9.05634 2.00000 75 -9.02527 2.00000 76 -8.98190 2.00000 77 -8.95080 2.00000 78 -8.92683 2.00000 79 -8.89690 2.00000 80 -8.88427 2.00000 81 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2.00000 130 -7.63498 2.00000 131 -7.62898 2.00000 132 -7.60828 2.00000 133 -7.58213 2.00000 134 -7.57105 2.00000 135 -7.55329 2.00000 136 -7.53857 2.00000 137 -7.53183 2.00000 138 -7.51022 2.00000 139 -7.48747 2.00000 140 -7.47029 2.00000 141 -7.42984 2.00000 142 -7.40253 2.00000 143 -7.38924 2.00000 144 -7.37850 2.00000 145 -7.37451 2.00000 146 -7.35139 2.00000 147 -7.33844 2.00000 148 -7.30790 2.00000 149 -7.30620 2.00000 150 -7.28740 2.00000 151 -7.25304 2.00000 152 -7.25017 2.00000 153 -7.24334 2.00000 154 -7.23734 2.00000 155 -7.23476 2.00000 156 -7.19462 2.00000 157 -7.17240 2.00000 158 -7.14985 2.00000 159 -7.13001 2.00000 160 -7.10260 2.00000 161 -7.09067 2.00000 162 -7.08371 2.00000 163 -7.07770 2.00000 164 -7.07089 2.00000 165 -7.06094 2.00000 166 -7.04583 2.00000 167 -7.03994 2.00000 168 -7.03018 2.00000 169 -7.02865 2.00000 170 -7.02235 2.00000 171 -7.01901 2.00000 172 -7.01471 2.00000 173 -7.01013 2.00000 174 -7.00058 2.00000 175 -6.99866 2.00000 176 -6.98913 2.00000 177 -6.98343 2.00000 178 -6.97448 2.00000 179 -6.97188 2.00000 180 -6.96472 2.00000 181 -6.95700 2.00000 182 -6.94428 2.00000 183 -6.93320 2.00000 184 -6.92946 2.00000 185 -6.92578 2.00000 186 -6.89536 2.00000 187 -6.87497 2.00000 188 -6.85707 2.00000 189 -6.83309 2.00000 190 -6.75997 2.00000 191 -6.72585 2.00000 192 -6.71184 2.00000 193 -6.69035 2.00000 194 -6.66605 2.00000 195 -6.65365 2.00000 196 -6.63729 2.00000 197 -6.61609 2.00000 198 -6.59281 2.00000 199 -6.55812 2.00000 200 -6.55055 2.00000 201 -6.45460 2.00000 202 -6.44944 2.00000 203 -6.44792 2.00000 204 -6.38015 2.00000 205 -6.02689 2.00000 206 -5.95923 2.00000 207 -5.82024 2.00000 208 -5.81027 2.00000 209 -5.79101 2.00000 210 -5.62404 2.00000 211 -5.25264 2.00000 212 -4.63309 2.00000 213 -4.48400 1.95915 214 -4.40637 0.03997 215 -4.36806 0.00088 216 -4.18483 0.00000 217 -4.09875 0.00000 218 -4.07645 0.00000 219 -3.84561 0.00000 220 -3.79802 0.00000 221 -3.77831 0.00000 222 -3.64301 0.00000 223 -3.19728 0.00000 224 -3.13637 0.00000 225 -2.61625 0.00000 226 -2.45590 0.00000 227 -2.30780 0.00000 228 -2.20360 0.00000 229 -1.99407 0.00000 230 -1.87417 0.00000 231 -1.67229 0.00000 232 -1.33777 0.00000 233 -1.20980 0.00000 234 -1.17770 0.00000 235 -0.61741 0.00000 236 -0.58192 0.00000 237 -0.37064 0.00000 238 -0.33135 0.00000 239 0.48278 0.00000 240 0.50245 0.00000 241 0.73657 0.00000 242 0.74468 0.00000 243 0.80492 0.00000 244 0.99787 0.00000 245 1.10973 0.00000 246 1.20914 0.00000 247 1.23466 0.00000 248 1.42977 0.00000 249 1.61614 0.00000 Total Charge: -0.000000 electrons Dipole Moment: [-0.98845759 -0.2586712 -0.26732571] Forces in eV/Ang: 0 Au -0.40690 -0.30724 -0.29010 1 Au 0.06769 0.08149 0.06013 2 Au -0.04308 0.00082 0.05688 3 Au 0.29099 -0.06030 -0.26613 4 Au -0.08679 0.04228 0.09064 5 Au 0.20004 -0.23905 -0.11948 6 Au 0.01924 -0.02382 0.06902 7 Au 0.10599 -0.32413 0.05623 8 Au 0.11063 0.19997 -0.05273 9 Au -0.19790 0.24065 0.06686 10 Au 0.48503 -0.14679 0.10640 11 Au -0.05764 -0.33708 -0.02308 12 Au 0.01782 0.04111 -0.02457 13 Au -0.33087 0.28694 0.02888 14 Au -0.02457 0.06341 -0.11232 15 Au -0.29752 0.04103 0.28043 16 Au -0.08285 -0.03397 0.08386 17 Au 0.07301 -0.12092 -0.00466 18 Au 0.00843 0.06132 -0.03890 19 Au 0.19957 -0.03226 0.07954 20 Au 0.15785 0.04011 -0.22452 21 Au -0.15183 0.06095 0.17732 22 Au -0.10140 -0.13345 0.09819 23 Au -0.25744 0.28866 0.13383 24 Au 0.05338 -0.09575 -0.09630 25 Au 0.33537 0.03948 -0.13951 26 Au 0.35068 0.26363 -0.10393 27 Au 0.03422 0.13588 -0.24975 28 Au 0.02914 -0.01762 0.04366 29 Au -0.23726 -0.04485 0.27320 30 Au 0.04022 0.06302 0.04320 31 Au -0.43016 0.05423 -0.24756 32 Au -0.44527 -0.22198 0.09839 33 Au 0.23988 0.28649 0.23962 34 Au 0.02504 -0.02592 -0.07989 35 Au -0.04280 -0.01639 0.00823 36 Au -0.03041 0.07491 0.04326 37 Au 0.55311 -0.30847 -0.27378 38 C 6.05658 5.06620 5.14053 39 O -6.21270 -4.90636 -4.91046 Forces in eV/Ang: 0 Au -0.40690 -0.30724 -0.29010 1 Au 0.06769 0.08149 0.06013 2 Au -0.04308 0.00082 0.05688 3 Au 0.29099 -0.06030 -0.26613 4 Au -0.08679 0.04228 0.09064 5 Au 0.20004 -0.23905 -0.11948 6 Au 0.01924 -0.02382 0.06902 7 Au 0.10599 -0.32413 0.05623 8 Au 0.11063 0.19997 -0.05273 9 Au -0.19790 0.24065 0.06686 10 Au 0.48503 -0.14679 0.10640 11 Au -0.05764 -0.33708 -0.02308 12 Au 0.01782 0.04111 -0.02457 13 Au -0.33087 0.28694 0.02888 14 Au -0.02457 0.06341 -0.11232 15 Au -0.29752 0.04103 0.28043 16 Au -0.08285 -0.03397 0.08386 17 Au 0.07301 -0.12092 -0.00466 18 Au 0.00843 0.06132 -0.03890 19 Au 0.19957 -0.03226 0.07954 20 Au 0.15785 0.04011 -0.22452 21 Au -0.15183 0.06095 0.17732 22 Au -0.10140 -0.13345 0.09819 23 Au -0.25744 0.28866 0.13383 24 Au 0.05338 -0.09575 -0.09630 25 Au 0.33537 0.03948 -0.13951 26 Au 0.35068 0.26363 -0.10393 27 Au 0.03422 0.13588 -0.24975 28 Au 0.02914 -0.01762 0.04366 29 Au -0.23726 -0.04485 0.27320 30 Au 0.04022 0.06302 0.04320 31 Au -0.43016 0.05423 -0.24756 32 Au -0.44527 -0.22198 0.09839 33 Au 0.23988 0.28649 0.23962 34 Au 0.02504 -0.02592 -0.07989 35 Au -0.04280 -0.01639 0.00823 36 Au -0.03041 0.07491 0.04326 37 Au 0.55311 -0.30847 -0.27378 38 C 6.05658 5.06620 5.14053 39 O -6.21270 -4.90636 -4.91046 Positions: 0 Au 11.1369 10.0708 10.0706 1 Au 7.1241 10.0141 10.0140 2 Au 9.0369 12.0297 10.0348 3 Au 9.0620 8.0395 10.0663 4 Au 9.0378 10.0351 12.0302 5 Au 9.0709 10.0615 8.0367 6 Au 8.9710 12.0917 14.0671 7 Au 9.1165 12.0364 5.9857 8 Au 9.0327 7.9571 14.0096 9 Au 9.1433 7.9716 5.9468 10 Au 13.1152 10.0359 12.1079 11 Au 13.1360 10.0619 8.0495 12 Au 5.0723 9.9443 12.0042 13 Au 5.1703 10.0140 8.0134 14 Au 11.0022 13.9335 10.0748 15 Au 11.1459 5.9738 9.9950 16 Au 7.0489 14.0832 9.9531 17 Au 7.1938 5.9608 10.0255 18 Au 8.9645 14.0644 12.1001 19 Au 9.0345 14.0110 7.9586 20 Au 9.1174 5.9858 12.0333 21 Au 9.1437 5.9472 7.9719 22 Au 11.0127 10.0735 13.9350 23 Au 11.1458 9.9981 5.9740 24 Au 6.9805 10.0467 14.1226 25 Au 7.1113 10.0132 5.9708 26 Au 13.1854 12.0403 9.9805 27 Au 13.0939 7.9889 10.0686 28 Au 5.0725 12.0045 9.9443 29 Au 5.1694 8.0143 10.0156 30 Au 11.1399 12.1451 12.1453 31 Au 11.2937 12.1255 7.9572 32 Au 11.2926 7.9481 12.1154 33 Au 11.1602 7.8854 7.8863 34 Au 6.8031 12.2063 12.2050 35 Au 6.9044 12.2626 7.7573 36 Au 6.9030 7.7575 12.2616 37 Au 6.9145 7.8619 7.8615 38 C 14.6512 11.3206 11.3209 39 O 15.6193 12.0664 12.0663 .------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | Au | | | Au Au | | | Au Au | | | Au Au O | | | Au AuAu Au Au C | | | AuAu Au Au Au | | | Au Au Au | | | Au | | | Au Au Au AuAu | | | AuAu Au Au Au | | | Au AuAu | | | Au | | | Au Au | | .--------------Au--------------------------------. | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / |/ / *------------------------------------------------* Unit Cell: Periodic Length Points Spacing ----------------------------------------- x-axis no 20.0000 112 0.1786 y-axis no 20.0000 112 0.1786 z-axis no 20.0000 112 0.1786 Using the PBE Exchange-Correlation Functional. Spin-Paired Calculation Au-setup: name : Gold id : b12133f335f6ca0d89c4b1ccaa844e9a Z : 79 valence: 11 core : 68 charge : 0.0 file : /home/camp/askhl/setups/Au.PBE.gz cutoffs: 1.32(comp), 2.33(filt), 2.81(core), lmax=2 valence states: energy radius 6s(1) -5.728 1.323 6p(0) -0.775 1.323 5d(10) -6.891 1.323 *s 21.484 1.323 *p 26.436 1.323 *d 20.321 1.323 C-setup: name : Carbon id : 4aa54d4b901d75f77cc0ea3eec22967b Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/camp/askhl/setups/C.PBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2) -13.751 0.635 2p(2) -5.284 0.635 *s 13.461 0.635 *p 21.927 0.635 *d 0.000 0.635 O-setup: name : Oxygen id : c7d727ddbf81696289a2bba6bb064aec Z : 8 valence: 6 core : 2 charge : 0.0 file : /home/camp/askhl/setups/O.PBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -23.961 0.741 2p(4) -9.029 0.741 *s 3.251 0.741 *p 18.182 0.741 *d 0.000 0.741 Total Charge: 0.000000 Fermi Temperature: 0.010000 Mode: lcao Eigen Solver: lcao (direct) Diagonalizer: Lapack Inverse Cholesky: Lapack Poisson Solver: GaussSeidel (Mehrstellen finite-difference stencil) Interpolation: 6th Order Reference Energy: -19633809.731714 Gamma Point Calculation Using Domain Decomposition: 2 x 2 x 1 1 k-point in the Irreducible Part of the Brillouin Zone (total: 1) Linear Mixing Parameter: 0.1 Pulay Mixing with 5 Old Densities Damping of Long Wave Oscillations: 100 Convergence Criteria: Total Energy Change per Atom: 0.001 eV / atom Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 250 Bands to Converge: Occupied States Only Number of Valence Electrons: 428 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 07:10:16 -77.12839 3 5 iter: 2 07:10:42 -2.4 -76.98038 5 5 iter: 3 07:11:05 -2.8 -76.96489 3 3 iter: 4 07:11:28 -2.9 -76.95493 2 3 iter: 5 07:11:51 -3.1 -76.95212 3 3 iter: 6 07:12:14 -3.3 -76.95163 2 3 iter: 7 07:12:35 -3.5 -76.95177 2 2 iter: 8 07:12:56 -3.7 -76.95199 2 2 iter: 9 07:13:17 -4.0 -76.95183 1 2 iter: 10 07:13:38 -4.3 -76.95174 2 2 ------------------------------------ Converged After 10 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -19633809.73171) ------------------------- Kinetic: -489.46281 Potential: +465.10530 External: +0.00000 XC: -53.91483 Entropy (-ST): -0.00724 Local: +1.32422 ------------------------- Free Energy: -76.95536 Zero Kelvin: -76.95174 Fermi Level: -4.42685877728 Band Eigenvalues Occupancy 0 -23.89761 2.00000 1 -14.73534 2.00000 2 -13.01031 2.00000 3 -11.92244 2.00000 4 -11.81705 2.00000 5 -11.71330 2.00000 6 -11.12142 2.00000 7 -11.07393 2.00000 8 -11.05297 2.00000 9 -10.98865 2.00000 10 -10.93783 2.00000 11 -10.85101 2.00000 12 -10.82169 2.00000 13 -10.81190 2.00000 14 -10.74498 2.00000 15 -10.71981 2.00000 16 -10.64261 2.00000 17 -10.62103 2.00000 18 -10.60516 2.00000 19 -10.51668 2.00000 20 -10.49882 2.00000 21 -10.43400 2.00000 22 -10.37537 2.00000 23 -10.30026 2.00000 24 -10.29677 2.00000 25 -10.25602 2.00000 26 -10.21463 2.00000 27 -10.18219 2.00000 28 -10.14651 2.00000 29 -10.11370 2.00000 30 -10.10571 2.00000 31 -10.08271 2.00000 32 -10.02444 2.00000 33 -10.00286 2.00000 34 -9.98751 2.00000 35 -9.98295 2.00000 36 -9.96924 2.00000 37 -9.94270 2.00000 38 -9.91043 2.00000 39 -9.90311 2.00000 40 -9.87567 2.00000 41 -9.86561 2.00000 42 -9.83532 2.00000 43 -9.83181 2.00000 44 -9.80529 2.00000 45 -9.77929 2.00000 46 -9.68319 2.00000 47 -9.66597 2.00000 48 -9.63097 2.00000 49 -9.60414 2.00000 50 -9.57584 2.00000 51 -9.52004 2.00000 52 -9.51099 2.00000 53 -9.41255 2.00000 54 -9.40696 2.00000 55 -9.37905 2.00000 56 -9.35503 2.00000 57 -9.33751 2.00000 58 -9.30564 2.00000 59 -9.28041 2.00000 60 -9.26869 2.00000 61 -9.25691 2.00000 62 -9.24919 2.00000 63 -9.23189 2.00000 64 -9.18743 2.00000 65 -9.18217 2.00000 66 -9.17691 2.00000 67 -9.15319 2.00000 68 -9.14031 2.00000 69 -9.11509 2.00000 70 -9.09467 2.00000 71 -9.07971 2.00000 72 -9.07225 2.00000 73 -9.04468 2.00000 74 -9.02729 2.00000 75 -9.01127 2.00000 76 -8.98314 2.00000 77 -8.94960 2.00000 78 -8.94133 2.00000 79 -8.89355 2.00000 80 -8.87389 2.00000 81 -8.84765 2.00000 82 -8.82793 2.00000 83 -8.81117 2.00000 84 -8.80099 2.00000 85 -8.76944 2.00000 86 -8.73526 2.00000 87 -8.70971 2.00000 88 -8.66644 2.00000 89 -8.66439 2.00000 90 -8.59991 2.00000 91 -8.56095 2.00000 92 -8.54606 2.00000 93 -8.51448 2.00000 94 -8.46922 2.00000 95 -8.46347 2.00000 96 -8.43885 2.00000 97 -8.39838 2.00000 98 -8.38736 2.00000 99 -8.37113 2.00000 100 -8.36607 2.00000 101 -8.34656 2.00000 102 -8.32180 2.00000 103 -8.30913 2.00000 104 -8.29884 2.00000 105 -8.29507 2.00000 106 -8.27112 2.00000 107 -8.26605 2.00000 108 -8.24001 2.00000 109 -8.21849 2.00000 110 -8.20595 2.00000 111 -8.17033 2.00000 112 -8.16041 2.00000 113 -8.14271 2.00000 114 -8.11129 2.00000 115 -8.09787 2.00000 116 -8.08495 2.00000 117 -8.04611 2.00000 118 -8.04229 2.00000 119 -8.03167 2.00000 120 -8.03109 2.00000 121 -8.00912 2.00000 122 -7.98034 2.00000 123 -7.95972 2.00000 124 -7.95646 2.00000 125 -7.77050 2.00000 126 -7.72819 2.00000 127 -7.68713 2.00000 128 -7.67101 2.00000 129 -7.66033 2.00000 130 -7.62359 2.00000 131 -7.60579 2.00000 132 -7.59868 2.00000 133 -7.59539 2.00000 134 -7.56379 2.00000 135 -7.54035 2.00000 136 -7.52958 2.00000 137 -7.52714 2.00000 138 -7.49949 2.00000 139 -7.49276 2.00000 140 -7.46572 2.00000 141 -7.43866 2.00000 142 -7.40145 2.00000 143 -7.38956 2.00000 144 -7.37595 2.00000 145 -7.35800 2.00000 146 -7.35007 2.00000 147 -7.33043 2.00000 148 -7.32105 2.00000 149 -7.30677 2.00000 150 -7.29136 2.00000 151 -7.26769 2.00000 152 -7.24739 2.00000 153 -7.24293 2.00000 154 -7.22996 2.00000 155 -7.22674 2.00000 156 -7.18974 2.00000 157 -7.18060 2.00000 158 -7.15853 2.00000 159 -7.12302 2.00000 160 -7.11400 2.00000 161 -7.09514 2.00000 162 -7.08713 2.00000 163 -7.07067 2.00000 164 -7.06920 2.00000 165 -7.06498 2.00000 166 -7.05314 2.00000 167 -7.05079 2.00000 168 -7.03095 2.00000 169 -7.02407 2.00000 170 -7.01681 2.00000 171 -7.01449 2.00000 172 -7.00743 2.00000 173 -7.00601 2.00000 174 -6.99900 2.00000 175 -6.99510 2.00000 176 -6.99124 2.00000 177 -6.97618 2.00000 178 -6.97094 2.00000 179 -6.96042 2.00000 180 -6.95864 2.00000 181 -6.95320 2.00000 182 -6.94116 2.00000 183 -6.92618 2.00000 184 -6.92150 2.00000 185 -6.91193 2.00000 186 -6.88714 2.00000 187 -6.87163 2.00000 188 -6.86390 2.00000 189 -6.82973 2.00000 190 -6.74670 2.00000 191 -6.72494 2.00000 192 -6.71025 2.00000 193 -6.69471 2.00000 194 -6.66600 2.00000 195 -6.64283 2.00000 196 -6.62517 2.00000 197 -6.61991 2.00000 198 -6.58928 2.00000 199 -6.55341 2.00000 200 -6.53794 2.00000 201 -6.45287 2.00000 202 -6.43796 2.00000 203 -6.43473 2.00000 204 -6.36810 2.00000 205 -6.04293 2.00000 206 -5.96577 2.00000 207 -5.83306 2.00000 208 -5.80363 2.00000 209 -5.77138 2.00000 210 -5.61891 2.00000 211 -5.24055 2.00000 212 -4.64142 2.00000 213 -4.45798 1.91477 214 -4.39510 0.08017 215 -4.36708 0.00506 216 -4.18567 0.00000 217 -4.09866 0.00000 218 -4.08105 0.00000 219 -3.84198 0.00000 220 -3.80107 0.00000 221 -3.75682 0.00000 222 -3.61820 0.00000 223 -3.19764 0.00000 224 -3.14351 0.00000 225 -2.60657 0.00000 226 -2.43888 0.00000 227 -2.31470 0.00000 228 -2.23006 0.00000 229 -1.97862 0.00000 230 -1.85170 0.00000 231 -1.66896 0.00000 232 -1.32398 0.00000 233 -1.22815 0.00000 234 -1.16989 0.00000 235 -0.59247 0.00000 236 -0.53780 0.00000 237 -0.36380 0.00000 238 -0.33140 0.00000 239 0.49390 0.00000 240 0.51367 0.00000 241 0.72260 0.00000 242 0.75712 0.00000 243 0.79464 0.00000 244 0.99993 0.00000 245 1.08715 0.00000 246 1.26295 0.00000 247 1.28465 0.00000 248 1.41250 0.00000 249 1.65909 0.00000 Total Charge: -0.000000 electrons Dipole Moment: [-0.93846136 -0.24321295 -0.2625457 ] Forces in eV/Ang: 0 Au -0.93458 -0.46827 -0.45943 1 Au -0.17860 0.42984 0.38948 2 Au -0.43773 -0.14425 0.17593 3 Au 0.70116 -0.09422 -0.51805 4 Au -0.52820 0.12958 0.05295 5 Au 0.54318 -0.48976 -0.22056 6 Au -0.05643 -0.19660 0.02115 7 Au 0.15135 -0.18616 -0.04961 8 Au 0.21333 0.39946 0.02759 9 Au -0.37727 0.19177 0.27420 10 Au 1.00785 -0.10676 0.18641 11 Au 0.03271 -0.75238 -0.34247 12 Au 0.22438 0.27326 0.14478 13 Au -0.26373 0.10862 -0.11487 14 Au 0.11656 0.43961 -0.22354 15 Au -0.31122 0.11376 0.10518 16 Au -0.08373 -0.17247 0.28678 17 Au -0.25961 -0.10839 -0.10716 18 Au -0.05881 0.01363 -0.20863 19 Au 0.40004 0.07841 0.13012 20 Au 0.28005 -0.06905 0.01853 21 Au -0.28982 0.24667 0.07361 22 Au -0.15336 -0.30423 0.60092 23 Au -0.22475 0.14237 0.35432 24 Au 0.22391 -0.14471 -0.35513 25 Au 0.23254 0.01491 -0.12980 26 Au 0.53433 0.64903 0.05058 27 Au 0.28748 0.09292 -0.59171 28 Au 0.20527 0.14668 0.28551 29 Au -0.10353 -0.22633 0.08691 30 Au -0.09843 0.36191 0.20703 31 Au -0.68310 0.19195 -0.51685 32 Au -0.83094 -0.48036 0.39151 33 Au 0.37083 0.47441 0.39275 34 Au 0.14602 -0.11527 -0.22249 35 Au -0.26966 -0.24654 -0.03614 36 Au -0.24511 0.15916 -0.09549 37 Au 0.79524 -0.42293 -0.33602 38 C 6.13688 4.95513 5.16160 39 O -6.14590 -4.87022 -4.88121 Forces in eV/Ang: 0 Au -0.93458 -0.46827 -0.45943 1 Au -0.17860 0.42984 0.38948 2 Au -0.43773 -0.14425 0.17593 3 Au 0.70116 -0.09422 -0.51805 4 Au -0.52820 0.12958 0.05295 5 Au 0.54318 -0.48976 -0.22056 6 Au -0.05643 -0.19660 0.02115 7 Au 0.15135 -0.18616 -0.04961 8 Au 0.21333 0.39946 0.02759 9 Au -0.37727 0.19177 0.27420 10 Au 1.00785 -0.10676 0.18641 11 Au 0.03271 -0.75238 -0.34247 12 Au 0.22438 0.27326 0.14478 13 Au -0.26373 0.10862 -0.11487 14 Au 0.11656 0.43961 -0.22354 15 Au -0.31122 0.11376 0.10518 16 Au -0.08373 -0.17247 0.28678 17 Au -0.25961 -0.10839 -0.10716 18 Au -0.05881 0.01363 -0.20863 19 Au 0.40004 0.07841 0.13012 20 Au 0.28005 -0.06905 0.01853 21 Au -0.28982 0.24667 0.07361 22 Au -0.15336 -0.30423 0.60092 23 Au -0.22475 0.14237 0.35432 24 Au 0.22391 -0.14471 -0.35513 25 Au 0.23254 0.01491 -0.12980 26 Au 0.53433 0.64903 0.05058 27 Au 0.28748 0.09292 -0.59171 28 Au 0.20527 0.14668 0.28551 29 Au -0.10353 -0.22633 0.08691 30 Au -0.09843 0.36191 0.20703 31 Au -0.68310 0.19195 -0.51685 32 Au -0.83094 -0.48036 0.39151 33 Au 0.37083 0.47441 0.39275 34 Au 0.14602 -0.11527 -0.22249 35 Au -0.26966 -0.24654 -0.03614 36 Au -0.24511 0.15916 -0.09549 37 Au 0.79524 -0.42293 -0.33602 38 C 6.13688 4.95513 5.16160 39 O -6.14590 -4.87022 -4.88121 Positions: 0 Au 11.0969 10.0692 10.0692 1 Au 7.1096 10.0256 10.0256 2 Au 8.9974 12.0264 10.0295 3 Au 9.0921 8.0288 10.0422 4 Au 8.9984 10.0295 12.0265 5 Au 9.1002 10.0365 8.0261 6 Au 8.9607 12.0532 14.0627 7 Au 9.1194 12.0273 5.9858 8 Au 9.0279 7.9927 14.0272 9 Au 9.1251 7.9610 5.9597 10 Au 13.1467 10.0153 12.0944 11 Au 13.1296 10.0401 8.0256 12 Au 5.0799 9.9760 12.0274 13 Au 5.1740 10.0004 8.0089 14 Au 11.0136 13.9671 10.0563 15 Au 11.1342 5.9862 9.9741 16 Au 7.0274 14.0861 9.9711 17 Au 7.2054 5.9601 10.0261 18 Au 8.9615 14.0630 12.0760 19 Au 9.0288 14.0281 7.9943 20 Au 9.1185 5.9858 12.0298 21 Au 9.1253 5.9598 7.9612 22 Au 11.0180 10.0547 13.9699 23 Au 11.1334 9.9737 5.9872 24 Au 6.9899 10.0150 14.1000 25 Au 7.1066 10.0293 5.9608 26 Au 13.1684 12.0720 9.9981 27 Au 13.1121 7.9942 10.0334 28 Au 5.0799 12.0276 9.9761 29 Au 5.1767 8.0058 9.9907 30 Au 11.1199 12.1641 12.1641 31 Au 11.2592 12.1308 7.9376 32 Au 11.2573 7.9342 12.1282 33 Au 11.2001 7.8837 7.8840 34 Au 6.8389 12.1934 12.1930 35 Au 6.8989 12.2558 7.7588 36 Au 6.8964 7.7594 12.2532 37 Au 6.9504 7.8493 7.8492 38 C 14.6351 11.3465 11.3467 39 O 15.5908 12.0862 12.0862 .------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | Au | | | Au Au | | | Au AuAu | | | Au O | | | Au AuAu Au Au C | | | AuAu Au Au Au | | | Au Au Au | | | Au | | | Au Au Au AuAu | | | AuAu Au Au Au | | | Au AuAu | | | Au | | | Au Au | | .--------------Au--------------------------------. | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / |/ / *------------------------------------------------* Unit Cell: Periodic Length Points Spacing ----------------------------------------- x-axis no 20.0000 112 0.1786 y-axis no 20.0000 112 0.1786 z-axis no 20.0000 112 0.1786 Using the PBE Exchange-Correlation Functional. Spin-Paired Calculation Au-setup: name : Gold id : b12133f335f6ca0d89c4b1ccaa844e9a Z : 79 valence: 11 core : 68 charge : 0.0 file : /home/camp/askhl/setups/Au.PBE.gz cutoffs: 1.32(comp), 2.33(filt), 2.81(core), lmax=2 valence states: energy radius 6s(1) -5.728 1.323 6p(0) -0.775 1.323 5d(10) -6.891 1.323 *s 21.484 1.323 *p 26.436 1.323 *d 20.321 1.323 C-setup: name : Carbon id : 4aa54d4b901d75f77cc0ea3eec22967b Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/camp/askhl/setups/C.PBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2) -13.751 0.635 2p(2) -5.284 0.635 *s 13.461 0.635 *p 21.927 0.635 *d 0.000 0.635 O-setup: name : Oxygen id : c7d727ddbf81696289a2bba6bb064aec Z : 8 valence: 6 core : 2 charge : 0.0 file : /home/camp/askhl/setups/O.PBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -23.961 0.741 2p(4) -9.029 0.741 *s 3.251 0.741 *p 18.182 0.741 *d 0.000 0.741 Total Charge: 0.000000 Fermi Temperature: 0.010000 Mode: lcao Eigen Solver: lcao (direct) Diagonalizer: Lapack Inverse Cholesky: Lapack Poisson Solver: GaussSeidel (Mehrstellen finite-difference stencil) Interpolation: 6th Order Reference Energy: -19633809.731714 Gamma Point Calculation Using Domain Decomposition: 2 x 2 x 1 1 k-point in the Irreducible Part of the Brillouin Zone (total: 1) Linear Mixing Parameter: 0.1 Pulay Mixing with 5 Old Densities Damping of Long Wave Oscillations: 100 Convergence Criteria: Total Energy Change per Atom: 0.001 eV / atom Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 250 Bands to Converge: Occupied States Only Number of Valence Electrons: 428 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 07:14:34 -77.53359 3 5 iter: 2 07:14:59 -2.6 -77.47463 2 4 iter: 3 07:15:22 -2.9 -77.46844 3 3 iter: 4 07:15:43 -3.0 -77.46802 2 2 iter: 5 07:16:06 -3.1 -77.46596 2 3 iter: 6 07:16:29 -3.4 -77.46440 2 3 iter: 7 07:16:50 -3.7 -77.46438 2 2 iter: 8 07:17:11 -3.9 -77.46450 1 2 iter: 9 07:17:32 -4.1 -77.46472 1 2 ------------------------------------ Converged After 9 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -19633809.73171) ------------------------- Kinetic: -497.62918 Potential: +472.32087 External: +0.00000 XC: -53.44830 Entropy (-ST): -0.00335 Local: +1.29356 ------------------------- Free Energy: -77.46639 Zero Kelvin: -77.46472 Fermi Level: -4.43510897465 Band Eigenvalues Occupancy 0 -24.06328 2.00000 1 -14.71656 2.00000 2 -13.00104 2.00000 3 -11.82466 2.00000 4 -11.80154 2.00000 5 -11.76663 2.00000 6 -11.06656 2.00000 7 -11.05213 2.00000 8 -11.01222 2.00000 9 -10.94590 2.00000 10 -10.89823 2.00000 11 -10.83369 2.00000 12 -10.81260 2.00000 13 -10.79645 2.00000 14 -10.74217 2.00000 15 -10.73324 2.00000 16 -10.64601 2.00000 17 -10.56360 2.00000 18 -10.55203 2.00000 19 -10.50991 2.00000 20 -10.45333 2.00000 21 -10.39710 2.00000 22 -10.35139 2.00000 23 -10.27776 2.00000 24 -10.24629 2.00000 25 -10.22469 2.00000 26 -10.16284 2.00000 27 -10.14069 2.00000 28 -10.10478 2.00000 29 -10.09648 2.00000 30 -10.06710 2.00000 31 -10.04918 2.00000 32 -10.02592 2.00000 33 -10.02127 2.00000 34 -9.99459 2.00000 35 -9.96602 2.00000 36 -9.95397 2.00000 37 -9.94652 2.00000 38 -9.93614 2.00000 39 -9.91883 2.00000 40 -9.89717 2.00000 41 -9.87270 2.00000 42 -9.84350 2.00000 43 -9.83102 2.00000 44 -9.79903 2.00000 45 -9.78895 2.00000 46 -9.68384 2.00000 47 -9.62595 2.00000 48 -9.61410 2.00000 49 -9.58692 2.00000 50 -9.55967 2.00000 51 -9.53470 2.00000 52 -9.49754 2.00000 53 -9.42593 2.00000 54 -9.36952 2.00000 55 -9.34766 2.00000 56 -9.31871 2.00000 57 -9.30433 2.00000 58 -9.30050 2.00000 59 -9.26831 2.00000 60 -9.26179 2.00000 61 -9.24216 2.00000 62 -9.22608 2.00000 63 -9.20128 2.00000 64 -9.18196 2.00000 65 -9.18049 2.00000 66 -9.17214 2.00000 67 -9.16135 2.00000 68 -9.11996 2.00000 69 -9.11222 2.00000 70 -9.10581 2.00000 71 -9.10130 2.00000 72 -9.06559 2.00000 73 -9.05860 2.00000 74 -9.05066 2.00000 75 -9.02571 2.00000 76 -8.98802 2.00000 77 -8.94637 2.00000 78 -8.92326 2.00000 79 -8.90488 2.00000 80 -8.88328 2.00000 81 -8.84433 2.00000 82 -8.79618 2.00000 83 -8.78324 2.00000 84 -8.78046 2.00000 85 -8.75819 2.00000 86 -8.74295 2.00000 87 -8.72497 2.00000 88 -8.67317 2.00000 89 -8.66052 2.00000 90 -8.60276 2.00000 91 -8.56592 2.00000 92 -8.53293 2.00000 93 -8.48730 2.00000 94 -8.47575 2.00000 95 -8.45960 2.00000 96 -8.42535 2.00000 97 -8.40718 2.00000 98 -8.39616 2.00000 99 -8.36819 2.00000 100 -8.36446 2.00000 101 -8.32914 2.00000 102 -8.31501 2.00000 103 -8.30508 2.00000 104 -8.30200 2.00000 105 -8.28705 2.00000 106 -8.26143 2.00000 107 -8.24834 2.00000 108 -8.24435 2.00000 109 -8.22793 2.00000 110 -8.20833 2.00000 111 -8.18343 2.00000 112 -8.15773 2.00000 113 -8.14642 2.00000 114 -8.11982 2.00000 115 -8.10833 2.00000 116 -8.10320 2.00000 117 -8.06279 2.00000 118 -8.05456 2.00000 119 -8.03900 2.00000 120 -8.02097 2.00000 121 -8.00191 2.00000 122 -7.99284 2.00000 123 -7.98792 2.00000 124 -7.97275 2.00000 125 -7.77873 2.00000 126 -7.69033 2.00000 127 -7.67700 2.00000 128 -7.66715 2.00000 129 -7.65818 2.00000 130 -7.63427 2.00000 131 -7.62346 2.00000 132 -7.60267 2.00000 133 -7.59047 2.00000 134 -7.56610 2.00000 135 -7.54101 2.00000 136 -7.53155 2.00000 137 -7.52806 2.00000 138 -7.50684 2.00000 139 -7.48286 2.00000 140 -7.47395 2.00000 141 -7.43254 2.00000 142 -7.39723 2.00000 143 -7.38489 2.00000 144 -7.36950 2.00000 145 -7.36237 2.00000 146 -7.34419 2.00000 147 -7.32993 2.00000 148 -7.32745 2.00000 149 -7.29674 2.00000 150 -7.29259 2.00000 151 -7.25344 2.00000 152 -7.25220 2.00000 153 -7.24273 2.00000 154 -7.23342 2.00000 155 -7.22437 2.00000 156 -7.18875 2.00000 157 -7.17437 2.00000 158 -7.14128 2.00000 159 -7.12281 2.00000 160 -7.10365 2.00000 161 -7.08512 2.00000 162 -7.08149 2.00000 163 -7.07369 2.00000 164 -7.06529 2.00000 165 -7.05646 2.00000 166 -7.04548 2.00000 167 -7.03301 2.00000 168 -7.02626 2.00000 169 -7.02394 2.00000 170 -7.01603 2.00000 171 -7.01284 2.00000 172 -7.00935 2.00000 173 -7.00791 2.00000 174 -6.99646 2.00000 175 -6.99083 2.00000 176 -6.98351 2.00000 177 -6.97856 2.00000 178 -6.97210 2.00000 179 -6.96520 2.00000 180 -6.95871 2.00000 181 -6.95227 2.00000 182 -6.93871 2.00000 183 -6.93088 2.00000 184 -6.92527 2.00000 185 -6.91647 2.00000 186 -6.88997 2.00000 187 -6.87170 2.00000 188 -6.85555 2.00000 189 -6.83001 2.00000 190 -6.74361 2.00000 191 -6.72011 2.00000 192 -6.70464 2.00000 193 -6.69000 2.00000 194 -6.65993 2.00000 195 -6.64539 2.00000 196 -6.63719 2.00000 197 -6.60939 2.00000 198 -6.59177 2.00000 199 -6.55246 2.00000 200 -6.53813 2.00000 201 -6.44374 2.00000 202 -6.43911 2.00000 203 -6.43640 2.00000 204 -6.37519 2.00000 205 -6.02507 2.00000 206 -5.97601 2.00000 207 -5.80965 2.00000 208 -5.79973 2.00000 209 -5.77693 2.00000 210 -5.62233 2.00000 211 -5.23375 2.00000 212 -4.62178 2.00000 213 -4.47621 1.96771 214 -4.39364 0.03115 215 -4.36044 0.00114 216 -4.18900 0.00000 217 -4.07970 0.00000 218 -4.07078 0.00000 219 -3.84079 0.00000 220 -3.77271 0.00000 221 -3.75120 0.00000 222 -3.63802 0.00000 223 -3.17739 0.00000 224 -3.11840 0.00000 225 -2.56093 0.00000 226 -2.45344 0.00000 227 -2.30107 0.00000 228 -2.19574 0.00000 229 -1.99360 0.00000 230 -1.86610 0.00000 231 -1.66039 0.00000 232 -1.33346 0.00000 233 -1.20829 0.00000 234 -1.15635 0.00000 235 -0.59781 0.00000 236 -0.57007 0.00000 237 -0.35007 0.00000 238 -0.31359 0.00000 239 0.47480 0.00000 240 0.50994 0.00000 241 0.72839 0.00000 242 0.74665 0.00000 243 0.83508 0.00000 244 1.01176 0.00000 245 1.09984 0.00000 246 1.21851 0.00000 247 1.25663 0.00000 248 1.45391 0.00000 249 1.64010 0.00000 Total Charge: 0.000000 electrons Dipole Moment: [-0.92376564 -0.24001822 -0.25556035] Forces in eV/Ang: 0 Au -0.42298 -0.32220 -0.29651 1 Au -0.09661 0.12686 0.11143 2 Au -0.01639 0.01765 0.09927 3 Au 0.40466 0.07304 -0.34503 4 Au -0.07366 0.05689 0.09866 5 Au 0.21366 -0.32397 -0.08976 6 Au 0.03259 -0.03480 0.07215 7 Au 0.07986 -0.04853 0.02930 8 Au 0.18851 0.13551 -0.04787 9 Au -0.23681 0.20362 0.14813 10 Au 0.42921 -0.19425 0.14351 11 Au -0.05902 -0.33508 -0.04928 12 Au 0.08282 0.02196 -0.04064 13 Au -0.18186 0.19104 -0.00348 14 Au -0.04838 0.06428 -0.08871 15 Au -0.21107 0.04936 0.18530 16 Au -0.11529 -0.01649 0.17248 17 Au -0.31093 -0.10063 -0.08009 18 Au 0.00540 0.03498 -0.11258 19 Au 0.30728 -0.03286 -0.01984 20 Au 0.23114 0.00249 0.14743 21 Au -0.10163 0.12855 0.04583 22 Au -0.10720 -0.12874 0.08910 23 Au -0.15517 0.20172 0.13994 24 Au 0.03755 -0.07819 -0.07705 25 Au 0.24706 -0.04226 -0.04087 26 Au 0.30569 0.30273 -0.12870 27 Au 0.02579 0.12714 -0.22941 28 Au 0.09086 0.00180 0.04561 29 Au -0.05749 -0.08902 0.23773 30 Au 0.00121 0.08741 0.06454 31 Au -0.39070 0.07772 -0.21342 32 Au -0.40201 -0.18770 0.11473 33 Au 0.17837 0.26279 0.22986 34 Au 0.03336 -0.03140 -0.11077 35 Au -0.20017 -0.18350 -0.00852 36 Au -0.19612 0.07539 -0.13503 37 Au 0.49475 -0.22240 -0.24624 38 C 6.00287 4.94029 4.98790 39 O -6.02677 -4.79120 -4.78967 Forces in eV/Ang: 0 Au -0.42298 -0.32220 -0.29651 1 Au -0.09661 0.12686 0.11143 2 Au -0.01639 0.01765 0.09927 3 Au 0.40466 0.07304 -0.34503 4 Au -0.07366 0.05689 0.09866 5 Au 0.21366 -0.32397 -0.08976 6 Au 0.03259 -0.03480 0.07215 7 Au 0.07986 -0.04853 0.02930 8 Au 0.18851 0.13551 -0.04787 9 Au -0.23681 0.20362 0.14813 10 Au 0.42921 -0.19425 0.14351 11 Au -0.05902 -0.33508 -0.04928 12 Au 0.08282 0.02196 -0.04064 13 Au -0.18186 0.19104 -0.00348 14 Au -0.04838 0.06428 -0.08871 15 Au -0.21107 0.04936 0.18530 16 Au -0.11529 -0.01649 0.17248 17 Au -0.31093 -0.10063 -0.08009 18 Au 0.00540 0.03498 -0.11258 19 Au 0.30728 -0.03286 -0.01984 20 Au 0.23114 0.00249 0.14743 21 Au -0.10163 0.12855 0.04583 22 Au -0.10720 -0.12874 0.08910 23 Au -0.15517 0.20172 0.13994 24 Au 0.03755 -0.07819 -0.07705 25 Au 0.24706 -0.04226 -0.04087 26 Au 0.30569 0.30273 -0.12870 27 Au 0.02579 0.12714 -0.22941 28 Au 0.09086 0.00180 0.04561 29 Au -0.05749 -0.08902 0.23773 30 Au 0.00121 0.08741 0.06454 31 Au -0.39070 0.07772 -0.21342 32 Au -0.40201 -0.18770 0.11473 33 Au 0.17837 0.26279 0.22986 34 Au 0.03336 -0.03140 -0.11077 35 Au -0.20017 -0.18350 -0.00852 36 Au -0.19612 0.07539 -0.13503 37 Au 0.49475 -0.22240 -0.24624 38 C 6.00287 4.94029 4.98790 39 O -6.02677 -4.79120 -4.78967 Positions: 0 Au 11.0640 10.0660 10.0666 1 Au 7.1131 10.0244 10.0243 2 Au 8.9734 12.0298 10.0293 3 Au 9.1252 8.0259 10.0200 4 Au 8.9712 10.0283 12.0290 5 Au 9.1315 10.0122 8.0201 6 Au 8.9523 12.0362 14.0643 7 Au 9.1333 11.9898 5.9876 8 Au 9.0337 8.0214 14.0423 9 Au 9.1280 7.9617 5.9609 10 Au 13.1728 9.9904 12.0788 11 Au 13.1294 10.0343 8.0223 12 Au 5.0901 10.0055 12.0524 13 Au 5.1720 10.0273 8.0181 14 Au 11.0158 13.9810 10.0497 15 Au 11.1376 5.9870 9.9762 16 Au 7.0283 14.0883 9.9676 17 Au 7.2454 5.9591 10.0242 18 Au 8.9602 14.0661 12.0861 19 Au 9.0341 14.0393 8.0154 20 Au 9.1353 5.9877 11.9943 21 Au 9.1303 5.9611 7.9597 22 Au 11.0184 10.0474 13.9836 23 Au 11.1340 9.9704 5.9907 24 Au 7.0011 9.9810 14.0822 25 Au 7.1200 10.0412 5.9539 26 Au 13.1598 12.0882 10.0010 27 Au 13.1308 8.0034 10.0008 28 Au 5.0900 12.0528 10.0055 29 Au 5.1813 8.0080 9.9981 30 Au 11.1191 12.1600 12.1605 31 Au 11.2237 12.1366 7.9201 32 Au 11.2247 7.9234 12.1396 33 Au 11.2397 7.8874 7.8877 34 Au 6.8733 12.1787 12.1787 35 Au 6.9099 12.2783 7.7501 36 Au 6.9050 7.7512 12.2727 37 Au 6.9882 7.8407 7.8393 38 C 14.6192 11.3725 11.3726 39 O 15.5623 12.1061 12.1061 .------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | Au | | | Au Au Au | | | Au | | | Au Au O | | | Au AuAu Au Au C | | | AuAu Au Au Au | | | Au Au Au | | | Au | | | Au Au Au AuAu | | | AuAu Au Au Au | | | Au AuAu | | | Au | | | Au Au | | .--------------Au--------------------------------. | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / |/ / *------------------------------------------------* Unit Cell: Periodic Length Points Spacing ----------------------------------------- x-axis no 20.0000 112 0.1786 y-axis no 20.0000 112 0.1786 z-axis no 20.0000 112 0.1786 Using the PBE Exchange-Correlation Functional. Spin-Paired Calculation Au-setup: name : Gold id : b12133f335f6ca0d89c4b1ccaa844e9a Z : 79 valence: 11 core : 68 charge : 0.0 file : /home/camp/askhl/setups/Au.PBE.gz cutoffs: 1.32(comp), 2.33(filt), 2.81(core), lmax=2 valence states: energy radius 6s(1) -5.728 1.323 6p(0) -0.775 1.323 5d(10) -6.891 1.323 *s 21.484 1.323 *p 26.436 1.323 *d 20.321 1.323 C-setup: name : Carbon id : 4aa54d4b901d75f77cc0ea3eec22967b Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/camp/askhl/setups/C.PBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2) -13.751 0.635 2p(2) -5.284 0.635 *s 13.461 0.635 *p 21.927 0.635 *d 0.000 0.635 O-setup: name : Oxygen id : c7d727ddbf81696289a2bba6bb064aec Z : 8 valence: 6 core : 2 charge : 0.0 file : /home/camp/askhl/setups/O.PBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -23.961 0.741 2p(4) -9.029 0.741 *s 3.251 0.741 *p 18.182 0.741 *d 0.000 0.741 Total Charge: 0.000000 Fermi Temperature: 0.010000 Mode: lcao Eigen Solver: lcao (direct) Diagonalizer: Lapack Inverse Cholesky: Lapack Poisson Solver: GaussSeidel (Mehrstellen finite-difference stencil) Interpolation: 6th Order Reference Energy: -19633809.731714 Gamma Point Calculation Using Domain Decomposition: 2 x 2 x 1 1 k-point in the Irreducible Part of the Brillouin Zone (total: 1) Linear Mixing Parameter: 0.1 Pulay Mixing with 5 Old Densities Damping of Long Wave Oscillations: 100 Convergence Criteria: Total Energy Change per Atom: 0.001 eV / atom Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 250 Bands to Converge: Occupied States Only Number of Valence Electrons: 428 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 07:18:29 -77.68795 3 5 iter: 2 07:18:52 -2.8 -77.65772 2 3 iter: 3 07:19:15 -3.0 -77.65050 2 3 iter: 4 07:19:37 -3.1 -77.64909 2 3 iter: 5 07:20:00 -3.3 -77.64787 2 3 iter: 6 07:20:21 -3.5 -77.64751 2 2 iter: 7 07:20:42 -3.8 -77.64787 2 2 iter: 8 07:21:03 -3.9 -77.64806 1 2 iter: 9 07:21:25 -4.2 -77.64783 2 2 ------------------------------------ Converged After 9 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -19633809.73171) ------------------------- Kinetic: -494.54833 Potential: +469.55819 External: +0.00000 XC: -53.97508 Entropy (-ST): -0.00059 Local: +1.31769 ------------------------- Free Energy: -77.64813 Zero Kelvin: -77.64783 Fermi Level: -4.43926884145 Band Eigenvalues Occupancy 0 -24.23143 2.00000 1 -14.68915 2.00000 2 -13.01544 2.00000 3 -11.84628 2.00000 4 -11.80923 2.00000 5 -11.74983 2.00000 6 -11.08116 2.00000 7 -11.05154 2.00000 8 -10.99325 2.00000 9 -10.93531 2.00000 10 -10.90289 2.00000 11 -10.83904 2.00000 12 -10.82161 2.00000 13 -10.77867 2.00000 14 -10.75919 2.00000 15 -10.74652 2.00000 16 -10.66744 2.00000 17 -10.55868 2.00000 18 -10.54445 2.00000 19 -10.51911 2.00000 20 -10.44456 2.00000 21 -10.38952 2.00000 22 -10.33388 2.00000 23 -10.29497 2.00000 24 -10.21393 2.00000 25 -10.20142 2.00000 26 -10.15128 2.00000 27 -10.11480 2.00000 28 -10.09133 2.00000 29 -10.08837 2.00000 30 -10.06277 2.00000 31 -10.05598 2.00000 32 -10.03714 2.00000 33 -10.01693 2.00000 34 -10.00614 2.00000 35 -9.98362 2.00000 36 -9.96477 2.00000 37 -9.96010 2.00000 38 -9.94854 2.00000 39 -9.92978 2.00000 40 -9.90791 2.00000 41 -9.88612 2.00000 42 -9.83585 2.00000 43 -9.83102 2.00000 44 -9.79969 2.00000 45 -9.77232 2.00000 46 -9.71002 2.00000 47 -9.63104 2.00000 48 -9.62247 2.00000 49 -9.57922 2.00000 50 -9.54926 2.00000 51 -9.52989 2.00000 52 -9.51627 2.00000 53 -9.44511 2.00000 54 -9.36472 2.00000 55 -9.35706 2.00000 56 -9.31641 2.00000 57 -9.29606 2.00000 58 -9.29317 2.00000 59 -9.26753 2.00000 60 -9.26462 2.00000 61 -9.23255 2.00000 62 -9.21946 2.00000 63 -9.19857 2.00000 64 -9.18200 2.00000 65 -9.16865 2.00000 66 -9.16655 2.00000 67 -9.15136 2.00000 68 -9.13010 2.00000 69 -9.12473 2.00000 70 -9.11731 2.00000 71 -9.11017 2.00000 72 -9.07750 2.00000 73 -9.05718 2.00000 74 -9.05450 2.00000 75 -9.04049 2.00000 76 -9.00714 2.00000 77 -8.94627 2.00000 78 -8.92166 2.00000 79 -8.91158 2.00000 80 -8.89217 2.00000 81 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0.00000 225 -2.51237 0.00000 226 -2.46675 0.00000 227 -2.29164 0.00000 228 -2.17223 0.00000 229 -2.00704 0.00000 230 -1.87391 0.00000 231 -1.64298 0.00000 232 -1.33340 0.00000 233 -1.20393 0.00000 234 -1.13522 0.00000 235 -0.59699 0.00000 236 -0.57428 0.00000 237 -0.33479 0.00000 238 -0.30357 0.00000 239 0.44522 0.00000 240 0.50842 0.00000 241 0.70211 0.00000 242 0.75430 0.00000 243 0.87733 0.00000 244 1.01850 0.00000 245 1.10253 0.00000 246 1.19412 0.00000 247 1.24869 0.00000 248 1.50159 0.00000 249 1.63961 0.00000 Total Charge: 0.000000 electrons Dipole Moment: [-0.90800285 -0.2365255 -0.25309154] Forces in eV/Ang: 0 Au -0.00670 -0.17387 -0.12619 1 Au -0.19123 -0.02753 -0.04762 2 Au 0.20377 0.02891 0.04826 3 Au 0.18604 0.15754 -0.22281 4 Au 0.21040 -0.00209 0.02170 5 Au -0.06564 -0.18502 -0.01664 6 Au 0.12973 0.02320 0.12279 7 Au -0.02003 0.19581 -0.00923 8 Au 0.20957 -0.13725 -0.05810 9 Au -0.11840 0.15965 0.09388 10 Au 0.09811 -0.23878 0.12439 11 Au -0.09250 -0.08173 0.00254 12 Au 0.00015 -0.15150 -0.19218 13 Au 0.03310 0.05759 0.00796 14 Au -0.09277 -0.06593 -0.00877 15 Au -0.04548 0.02743 0.11007 16 Au -0.15518 0.12878 0.22094 17 Au -0.59934 -0.05390 -0.10598 18 Au 0.06971 0.04383 -0.13928 19 Au 0.29554 -0.03217 -0.18422 20 Au 0.18691 -0.00595 0.47205 21 Au 0.07709 0.08864 -0.04696 22 Au -0.01449 -0.02649 -0.10677 23 Au -0.00573 0.12630 0.00784 24 Au -0.10561 0.06285 0.18275 25 Au 0.11515 -0.10701 0.08485 26 Au 0.17507 0.14703 -0.19245 27 Au -0.11254 0.08885 0.05777 28 Au 0.05185 -0.09000 -0.10425 29 Au 0.12919 -0.01917 0.19023 30 Au -0.00978 0.01543 0.05672 31 Au -0.08041 0.01440 0.03195 32 Au -0.02264 0.02730 -0.05848 33 Au 0.01561 0.08177 0.06944 34 Au -0.06637 0.06320 -0.02897 35 Au -0.27492 -0.30709 -0.00597 36 Au -0.25714 -0.00955 -0.32296 37 Au 0.11629 0.02039 -0.08197 38 C 5.89665 4.93212 4.89191 39 O -5.89604 -4.72220 -4.71328 Forces in eV/Ang: 0 Au -0.00670 -0.17387 -0.12619 1 Au -0.19123 -0.02753 -0.04762 2 Au 0.20377 0.02891 0.04826 3 Au 0.18604 0.15754 -0.22281 4 Au 0.21040 -0.00209 0.02170 5 Au -0.06564 -0.18502 -0.01664 6 Au 0.12973 0.02320 0.12279 7 Au -0.02003 0.19581 -0.00923 8 Au 0.20957 -0.13725 -0.05810 9 Au -0.11840 0.15965 0.09388 10 Au 0.09811 -0.23878 0.12439 11 Au -0.09250 -0.08173 0.00254 12 Au 0.00015 -0.15150 -0.19218 13 Au 0.03310 0.05759 0.00796 14 Au -0.09277 -0.06593 -0.00877 15 Au -0.04548 0.02743 0.11007 16 Au -0.15518 0.12878 0.22094 17 Au -0.59934 -0.05390 -0.10598 18 Au 0.06971 0.04383 -0.13928 19 Au 0.29554 -0.03217 -0.18422 20 Au 0.18691 -0.00595 0.47205 21 Au 0.07709 0.08864 -0.04696 22 Au -0.01449 -0.02649 -0.10677 23 Au -0.00573 0.12630 0.00784 24 Au -0.10561 0.06285 0.18275 25 Au 0.11515 -0.10701 0.08485 26 Au 0.17507 0.14703 -0.19245 27 Au -0.11254 0.08885 0.05777 28 Au 0.05185 -0.09000 -0.10425 29 Au 0.12919 -0.01917 0.19023 30 Au -0.00978 0.01543 0.05672 31 Au -0.08041 0.01440 0.03195 32 Au -0.02264 0.02730 -0.05848 33 Au 0.01561 0.08177 0.06944 34 Au -0.06637 0.06320 -0.02897 35 Au -0.27492 -0.30709 -0.00597 36 Au -0.25714 -0.00955 -0.32296 37 Au 0.11629 0.02039 -0.08197 38 C 5.89665 4.93212 4.89191 39 O -5.89604 -4.72220 -4.71328 Positions: 0 Au 11.0730 10.0650 10.0661 1 Au 7.1194 10.0186 10.0179 2 Au 8.9906 12.0307 10.0299 3 Au 9.1245 8.0309 10.0215 4 Au 8.9859 10.0280 12.0289 5 Au 9.1348 10.0086 8.0213 6 Au 8.9584 12.0330 14.0659 7 Au 9.1342 11.9745 5.9849 8 Au 9.0429 8.0201 14.0416 9 Au 9.1309 7.9637 5.9516 10 Au 13.1765 9.9864 12.0784 11 Au 13.1292 10.0410 8.0284 12 Au 5.0920 10.0108 12.0574 13 Au 5.1654 10.0476 8.0264 14 Au 11.0220 13.9798 10.0490 15 Au 11.1453 5.9764 9.9828 16 Au 7.0432 14.0837 9.9576 17 Au 7.2612 5.9597 10.0226 18 Au 8.9676 14.0663 12.0957 19 Au 9.0431 14.0352 8.0067 20 Au 9.1376 5.9854 11.9873 21 Au 9.1357 5.9522 7.9593 22 Au 11.0279 10.0474 13.9795 23 Au 11.1394 9.9749 5.9816 24 Au 7.0069 9.9723 14.0765 25 Au 7.1235 10.0407 5.9570 26 Au 13.1679 12.0849 9.9948 27 Au 13.1293 8.0020 9.9975 28 Au 5.0925 12.0590 10.0112 29 Au 5.1781 8.0137 10.0101 30 Au 11.1335 12.1457 12.1466 31 Au 11.2200 12.1366 7.9194 32 Au 11.2265 7.9247 12.1377 33 Au 11.2416 7.8842 7.8849 34 Au 6.9006 12.1650 12.1641 35 Au 6.9164 12.2837 7.7483 36 Au 6.9110 7.7490 12.2767 37 Au 6.9911 7.8437 7.8402 38 C 14.6032 11.3985 11.3985 39 O 15.5339 12.1260 12.1260 .------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | Au | | | Au Au Au | | | Au | | | Au Au O | | | Au AuAu Au Au C | | | AuAu Au Au Au | | | Au Au Au | | | Au | | | Au Au Au AuAu | | | AuAu Au Au Au | | | Au AuAu | | | Au | | | Au Au | | .--------------Au--------------------------------. | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / |/ / *------------------------------------------------* Unit Cell: Periodic Length Points Spacing ----------------------------------------- x-axis no 20.0000 112 0.1786 y-axis no 20.0000 112 0.1786 z-axis no 20.0000 112 0.1786 Using the PBE Exchange-Correlation Functional. Spin-Paired Calculation Au-setup: name : Gold id : b12133f335f6ca0d89c4b1ccaa844e9a Z : 79 valence: 11 core : 68 charge : 0.0 file : /home/camp/askhl/setups/Au.PBE.gz cutoffs: 1.32(comp), 2.33(filt), 2.81(core), lmax=2 valence states: energy radius 6s(1) -5.728 1.323 6p(0) -0.775 1.323 5d(10) -6.891 1.323 *s 21.484 1.323 *p 26.436 1.323 *d 20.321 1.323 C-setup: name : Carbon id : 4aa54d4b901d75f77cc0ea3eec22967b Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/camp/askhl/setups/C.PBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2) -13.751 0.635 2p(2) -5.284 0.635 *s 13.461 0.635 *p 21.927 0.635 *d 0.000 0.635 O-setup: name : Oxygen id : c7d727ddbf81696289a2bba6bb064aec Z : 8 valence: 6 core : 2 charge : 0.0 file : /home/camp/askhl/setups/O.PBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -23.961 0.741 2p(4) -9.029 0.741 *s 3.251 0.741 *p 18.182 0.741 *d 0.000 0.741 Total Charge: 0.000000 Fermi Temperature: 0.010000 Mode: lcao Eigen Solver: lcao (direct) Diagonalizer: Lapack Inverse Cholesky: Lapack Poisson Solver: GaussSeidel (Mehrstellen finite-difference stencil) Interpolation: 6th Order Reference Energy: -19633809.731714 Gamma Point Calculation Using Domain Decomposition: 2 x 2 x 1 1 k-point in the Irreducible Part of the Brillouin Zone (total: 1) Linear Mixing Parameter: 0.1 Pulay Mixing with 5 Old Densities Damping of Long Wave Oscillations: 100 Convergence Criteria: Total Energy Change per Atom: 0.001 eV / atom Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 250 Bands to Converge: Occupied States Only Number of Valence Electrons: 428 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 07:22:21 -77.79491 4 5 iter: 2 07:22:45 -2.8 -77.76418 4 4 iter: 3 07:23:08 -3.2 -77.76266 3 3 iter: 4 07:23:31 -3.4 -77.76107 2 3 iter: 5 07:23:52 -3.7 -77.75961 2 2 iter: 6 07:24:13 -3.8 -77.75952 2 2 iter: 7 07:24:34 -4.1 -77.75975 2 2 ------------------------------------ Converged After 7 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -19633809.73171) ------------------------- Kinetic: -492.69691 Potential: +467.90995 External: +0.00000 XC: -54.32026 Entropy (-ST): -0.00064 Local: +1.34779 ------------------------- Free Energy: -77.76007 Zero Kelvin: -77.75975 Fermi Level: -4.4368874517 Band Eigenvalues Occupancy 0 -24.42106 2.00000 1 -14.70376 2.00000 2 -13.01942 2.00000 3 -11.83914 2.00000 4 -11.81352 2.00000 5 -11.75757 2.00000 6 -11.08030 2.00000 7 -11.05419 2.00000 8 -10.99556 2.00000 9 -10.95225 2.00000 10 -10.90438 2.00000 11 -10.85592 2.00000 12 -10.83249 2.00000 13 -10.77058 2.00000 14 -10.76197 2.00000 15 -10.74189 2.00000 16 -10.68792 2.00000 17 -10.56401 2.00000 18 -10.54657 2.00000 19 -10.52382 2.00000 20 -10.45167 2.00000 21 -10.39532 2.00000 22 -10.33061 2.00000 23 -10.30323 2.00000 24 -10.21136 2.00000 25 -10.20297 2.00000 26 -10.14710 2.00000 27 -10.11537 2.00000 28 -10.08923 2.00000 29 -10.07872 2.00000 30 -10.06633 2.00000 31 -10.05752 2.00000 32 -10.03619 2.00000 33 -10.01580 2.00000 34 -10.00473 2.00000 35 -9.97735 2.00000 36 -9.95591 2.00000 37 -9.95175 2.00000 38 -9.94746 2.00000 39 -9.92601 2.00000 40 -9.89366 2.00000 41 -9.88910 2.00000 42 -9.83871 2.00000 43 -9.82375 2.00000 44 -9.79448 2.00000 45 -9.78178 2.00000 46 -9.71199 2.00000 47 -9.62402 2.00000 48 -9.61503 2.00000 49 -9.57162 2.00000 50 -9.54865 2.00000 51 -9.52994 2.00000 52 -9.52024 2.00000 53 -9.43074 2.00000 54 -9.36590 2.00000 55 -9.35709 2.00000 56 -9.31299 2.00000 57 -9.29692 2.00000 58 -9.28995 2.00000 59 -9.26076 2.00000 60 -9.25379 2.00000 61 -9.22945 2.00000 62 -9.21235 2.00000 63 -9.19437 2.00000 64 -9.17898 2.00000 65 -9.16187 2.00000 66 -9.15831 2.00000 67 -9.14911 2.00000 68 -9.12609 2.00000 69 -9.12004 2.00000 70 -9.11137 2.00000 71 -9.10796 2.00000 72 -9.07098 2.00000 73 -9.04941 2.00000 74 -9.04772 2.00000 75 -9.03433 2.00000 76 -9.00745 2.00000 77 -8.94308 2.00000 78 -8.92231 2.00000 79 -8.91241 2.00000 80 -8.89096 2.00000 81 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2.00000 130 -7.63941 2.00000 131 -7.62996 2.00000 132 -7.59186 2.00000 133 -7.58866 2.00000 134 -7.56013 2.00000 135 -7.53634 2.00000 136 -7.52394 2.00000 137 -7.51950 2.00000 138 -7.50050 2.00000 139 -7.48081 2.00000 140 -7.46972 2.00000 141 -7.44372 2.00000 142 -7.38927 2.00000 143 -7.38138 2.00000 144 -7.36368 2.00000 145 -7.35277 2.00000 146 -7.34281 2.00000 147 -7.33712 2.00000 148 -7.31862 2.00000 149 -7.28999 2.00000 150 -7.27674 2.00000 151 -7.25810 2.00000 152 -7.25143 2.00000 153 -7.24529 2.00000 154 -7.22860 2.00000 155 -7.20708 2.00000 156 -7.17883 2.00000 157 -7.17332 2.00000 158 -7.13549 2.00000 159 -7.11233 2.00000 160 -7.09238 2.00000 161 -7.08566 2.00000 162 -7.07180 2.00000 163 -7.06527 2.00000 164 -7.06254 2.00000 165 -7.04637 2.00000 166 -7.03812 2.00000 167 -7.02386 2.00000 168 -7.02251 2.00000 169 -7.01763 2.00000 170 -7.01206 2.00000 171 -7.00085 2.00000 172 -6.99706 2.00000 173 -6.99314 2.00000 174 -6.98697 2.00000 175 -6.98417 2.00000 176 -6.97484 2.00000 177 -6.97171 2.00000 178 -6.96718 2.00000 179 -6.96079 2.00000 180 -6.94570 2.00000 181 -6.94179 2.00000 182 -6.92628 2.00000 183 -6.92253 2.00000 184 -6.91515 2.00000 185 -6.90512 2.00000 186 -6.88289 2.00000 187 -6.86356 2.00000 188 -6.83568 2.00000 189 -6.82569 2.00000 190 -6.72987 2.00000 191 -6.72269 2.00000 192 -6.69875 2.00000 193 -6.68825 2.00000 194 -6.65358 2.00000 195 -6.64334 2.00000 196 -6.63159 2.00000 197 -6.59614 2.00000 198 -6.58575 2.00000 199 -6.53991 2.00000 200 -6.52178 2.00000 201 -6.44092 2.00000 202 -6.42753 2.00000 203 -6.42132 2.00000 204 -6.36247 2.00000 205 -6.00655 2.00000 206 -6.00453 2.00000 207 -5.79735 2.00000 208 -5.78522 2.00000 209 -5.75583 2.00000 210 -5.60463 2.00000 211 -5.21210 2.00000 212 -4.60358 2.00000 213 -4.49804 1.99559 214 -4.37437 0.00385 215 -4.35511 0.00056 216 -4.20375 0.00000 217 -4.05638 0.00000 218 -4.05130 0.00000 219 -3.83536 0.00000 220 -3.75469 0.00000 221 -3.69016 0.00000 222 -3.62183 0.00000 223 -3.14203 0.00000 224 -3.09380 0.00000 225 -2.48524 0.00000 226 -2.46278 0.00000 227 -2.28885 0.00000 228 -2.17589 0.00000 229 -2.00161 0.00000 230 -1.86962 0.00000 231 -1.63152 0.00000 232 -1.33445 0.00000 233 -1.20255 0.00000 234 -1.12454 0.00000 235 -0.59952 0.00000 236 -0.56487 0.00000 237 -0.32798 0.00000 238 -0.30360 0.00000 239 0.44178 0.00000 240 0.51229 0.00000 241 0.71385 0.00000 242 0.74862 0.00000 243 0.89316 0.00000 244 1.02829 0.00000 245 1.10753 0.00000 246 1.19927 0.00000 247 1.25209 0.00000 248 1.50020 0.00000 249 1.64846 0.00000 Total Charge: -0.000000 electrons Dipole Moment: [-0.87481455 -0.22652153 -0.24618716] Forces in eV/Ang: 0 Au -0.05148 -0.21367 -0.16789 1 Au -0.19756 0.05518 0.00929 2 Au 0.13190 -0.02221 0.03138 3 Au 0.27807 0.07837 -0.25946 4 Au 0.14751 -0.00990 -0.00459 5 Au -0.02183 -0.20035 -0.04589 6 Au 0.16612 0.02665 0.12809 7 Au -0.01537 0.25907 -0.02991 8 Au 0.20864 -0.14784 -0.05397 9 Au -0.10248 0.14086 0.15964 10 Au 0.13483 -0.26483 0.11089 11 Au -0.09590 -0.12306 -0.05743 12 Au 0.01451 -0.14520 -0.20731 13 Au 0.08660 -0.03289 -0.01386 14 Au -0.08559 -0.02646 -0.00159 15 Au -0.07963 0.09121 0.05976 16 Au -0.15812 0.12522 0.26765 17 Au -0.70502 -0.04000 -0.13523 18 Au 0.11679 0.03611 -0.15634 19 Au 0.30907 -0.01293 -0.19706 20 Au 0.23250 -0.00002 0.54156 21 Au 0.10615 0.16675 -0.06815 22 Au -0.02005 -0.03198 -0.04443 23 Au 0.00556 0.07329 0.06736 24 Au -0.09307 0.09041 0.19682 25 Au 0.05332 -0.12699 0.10499 26 Au 0.15795 0.19047 -0.21776 27 Au -0.10131 0.07657 0.06096 28 Au 0.07546 -0.07906 -0.08362 29 Au 0.18981 -0.02614 0.12383 30 Au -0.07861 0.10705 0.12405 31 Au -0.03844 0.00119 0.01200 32 Au -0.01852 -0.01990 -0.06599 33 Au -0.01297 0.08895 0.06805 34 Au -0.13489 0.06126 -0.03533 35 Au -0.29969 -0.33605 -0.01436 36 Au -0.27567 -0.01117 -0.34523 37 Au 0.10307 0.03999 -0.04772 38 C 5.78521 4.75790 4.74341 39 O -5.70967 -4.62314 -4.61476 Forces in eV/Ang: 0 Au -0.05148 -0.21367 -0.16789 1 Au -0.19756 0.05518 0.00929 2 Au 0.13190 -0.02221 0.03138 3 Au 0.27807 0.07837 -0.25946 4 Au 0.14751 -0.00990 -0.00459 5 Au -0.02183 -0.20035 -0.04589 6 Au 0.16612 0.02665 0.12809 7 Au -0.01537 0.25907 -0.02991 8 Au 0.20864 -0.14784 -0.05397 9 Au -0.10248 0.14086 0.15964 10 Au 0.13483 -0.26483 0.11089 11 Au -0.09590 -0.12306 -0.05743 12 Au 0.01451 -0.14520 -0.20731 13 Au 0.08660 -0.03289 -0.01386 14 Au -0.08559 -0.02646 -0.00159 15 Au -0.07963 0.09121 0.05976 16 Au -0.15812 0.12522 0.26765 17 Au -0.70502 -0.04000 -0.13523 18 Au 0.11679 0.03611 -0.15634 19 Au 0.30907 -0.01293 -0.19706 20 Au 0.23250 -0.00002 0.54156 21 Au 0.10615 0.16675 -0.06815 22 Au -0.02005 -0.03198 -0.04443 23 Au 0.00556 0.07329 0.06736 24 Au -0.09307 0.09041 0.19682 25 Au 0.05332 -0.12699 0.10499 26 Au 0.15795 0.19047 -0.21776 27 Au -0.10131 0.07657 0.06096 28 Au 0.07546 -0.07906 -0.08362 29 Au 0.18981 -0.02614 0.12383 30 Au -0.07861 0.10705 0.12405 31 Au -0.03844 0.00119 0.01200 32 Au -0.01852 -0.01990 -0.06599 33 Au -0.01297 0.08895 0.06805 34 Au -0.13489 0.06126 -0.03533 35 Au -0.29969 -0.33605 -0.01436 36 Au -0.27567 -0.01117 -0.34523 37 Au 0.10307 0.03999 -0.04772 38 C 5.78521 4.75790 4.74341 39 O -5.70967 -4.62314 -4.61476 Positions: 0 Au 11.0971 10.0411 10.0449 1 Au 7.1498 10.0031 9.9970 2 Au 9.0302 12.0362 10.0315 3 Au 9.1293 8.0665 10.0391 4 Au 9.0258 10.0273 12.0326 5 Au 9.1678 9.9922 8.0368 6 Au 8.9768 12.0005 14.0803 7 Au 9.1320 11.9353 5.9770 8 Au 9.0827 8.0232 14.0449 9 Au 9.1493 7.9888 5.9265 10 Au 13.1881 9.9492 12.0696 11 Au 13.1332 10.0596 8.0635 12 Au 5.1015 10.0377 12.0854 13 Au 5.1552 10.0826 8.0428 14 Au 11.0414 14.0015 10.0356 15 Au 11.1609 5.9552 10.0129 16 Au 7.0756 14.0786 9.9347 17 Au 7.3006 5.9617 10.0159 18 Au 8.9965 14.0729 12.1225 19 Au 9.0770 14.0282 7.9866 20 Au 9.1452 5.9718 11.9699 21 Au 9.1698 5.9328 7.9671 22 Au 11.0650 10.0463 13.9646 23 Au 11.1513 10.0052 5.9585 24 Au 7.0283 9.9389 14.0717 25 Au 7.1629 10.0402 5.9636 26 Au 13.1869 12.0798 9.9601 27 Au 13.1333 8.0278 9.9883 28 Au 5.1035 12.0889 10.0354 29 Au 5.1740 8.0368 10.0425 30 Au 11.1567 12.1223 12.1238 31 Au 11.1889 12.1464 7.9192 32 Au 11.2425 7.9366 12.1279 33 Au 11.2608 7.8993 7.9038 34 Au 6.9317 12.1478 12.1457 35 Au 6.9381 12.3106 7.7283 36 Au 6.9293 7.7251 12.2933 37 Au 7.0194 7.8702 7.8500 38 C 14.5877 11.4246 11.4245 39 O 15.5622 12.1060 12.1060 .------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | Au | | | Au Au | | | Au | | | Au Au Au O | | | Au AuAu Au Au C | | | AuAu Au Au Au | | | Au Au | | | Au Au | | | Au Au Au AuAu | | | AuAu Au Au Au | | | Au AuAu | | | Au | | | Au Au | | .--------------Au--------------------------------. | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / |/ / *------------------------------------------------* Unit Cell: Periodic Length Points Spacing ----------------------------------------- x-axis no 20.0000 112 0.1786 y-axis no 20.0000 112 0.1786 z-axis no 20.0000 112 0.1786 Using the PBE Exchange-Correlation Functional. Spin-Paired Calculation Au-setup: name : Gold id : b12133f335f6ca0d89c4b1ccaa844e9a Z : 79 valence: 11 core : 68 charge : 0.0 file : /home/camp/askhl/setups/Au.PBE.gz cutoffs: 1.32(comp), 2.33(filt), 2.81(core), lmax=2 valence states: energy radius 6s(1) -5.728 1.323 6p(0) -0.775 1.323 5d(10) -6.891 1.323 *s 21.484 1.323 *p 26.436 1.323 *d 20.321 1.323 C-setup: name : Carbon id : 4aa54d4b901d75f77cc0ea3eec22967b Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/camp/askhl/setups/C.PBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2) -13.751 0.635 2p(2) -5.284 0.635 *s 13.461 0.635 *p 21.927 0.635 *d 0.000 0.635 O-setup: name : Oxygen id : c7d727ddbf81696289a2bba6bb064aec Z : 8 valence: 6 core : 2 charge : 0.0 file : /home/camp/askhl/setups/O.PBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -23.961 0.741 2p(4) -9.029 0.741 *s 3.251 0.741 *p 18.182 0.741 *d 0.000 0.741 Total Charge: 0.000000 Fermi Temperature: 0.010000 Mode: lcao Eigen Solver: lcao (direct) Diagonalizer: Lapack Inverse Cholesky: Lapack Poisson Solver: GaussSeidel (Mehrstellen finite-difference stencil) Interpolation: 6th Order Reference Energy: -19633809.731714 Gamma Point Calculation Using Domain Decomposition: 2 x 2 x 1 1 k-point in the Irreducible Part of the Brillouin Zone (total: 1) Linear Mixing Parameter: 0.1 Pulay Mixing with 5 Old Densities Damping of Long Wave Oscillations: 100 Convergence Criteria: Total Energy Change per Atom: 0.001 eV / atom Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 250 Bands to Converge: Occupied States Only Number of Valence Electrons: 428 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 07:25:30 -77.81510 4 5 iter: 2 07:25:56 -2.6 -77.75741 4 5 iter: 3 07:26:18 -2.9 -77.75099 3 3 iter: 4 07:26:41 -3.0 -77.74556 2 3 iter: 5 07:27:03 -3.3 -77.74270 3 3 iter: 6 07:27:25 -3.5 -77.74279 2 3 iter: 7 07:27:46 -3.7 -77.74330 2 2 iter: 8 07:28:07 -4.1 -77.74320 1 2 ------------------------------------ Converged After 8 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -19633809.73171) ------------------------- Kinetic: -486.39725 Potential: +462.30895 External: +0.00000 XC: -55.00383 Entropy (-ST): -0.00055 Local: +1.34921 ------------------------- Free Energy: -77.74347 Zero Kelvin: -77.74320 Fermi Level: -4.4370072787 Band Eigenvalues Occupancy 0 -24.65430 2.00000 1 -14.65003 2.00000 2 -13.05403 2.00000 3 -11.85005 2.00000 4 -11.82642 2.00000 5 -11.77546 2.00000 6 -11.11708 2.00000 7 -11.07196 2.00000 8 -11.01188 2.00000 9 -10.98238 2.00000 10 -10.91861 2.00000 11 -10.89075 2.00000 12 -10.84283 2.00000 13 -10.77562 2.00000 14 -10.76253 2.00000 15 -10.73931 2.00000 16 -10.70856 2.00000 17 -10.59405 2.00000 18 -10.56363 2.00000 19 -10.53541 2.00000 20 -10.48434 2.00000 21 -10.40715 2.00000 22 -10.32087 2.00000 23 -10.31012 2.00000 24 -10.22972 2.00000 25 -10.20856 2.00000 26 -10.13702 2.00000 27 -10.11300 2.00000 28 -10.08767 2.00000 29 -10.07457 2.00000 30 -10.06092 2.00000 31 -10.04488 2.00000 32 -10.03857 2.00000 33 -10.00714 2.00000 34 -9.99432 2.00000 35 -9.97569 2.00000 36 -9.95716 2.00000 37 -9.93891 2.00000 38 -9.92945 2.00000 39 -9.91877 2.00000 40 -9.88809 2.00000 41 -9.87921 2.00000 42 -9.83751 2.00000 43 -9.79700 2.00000 44 -9.78004 2.00000 45 -9.76520 2.00000 46 -9.71445 2.00000 47 -9.61107 2.00000 48 -9.60518 2.00000 49 -9.56126 2.00000 50 -9.55282 2.00000 51 -9.53817 2.00000 52 -9.50855 2.00000 53 -9.41111 2.00000 54 -9.37017 2.00000 55 -9.35609 2.00000 56 -9.31799 2.00000 57 -9.30686 2.00000 58 -9.30273 2.00000 59 -9.24866 2.00000 60 -9.23120 2.00000 61 -9.22202 2.00000 62 -9.22031 2.00000 63 -9.19381 2.00000 64 -9.17837 2.00000 65 -9.15506 2.00000 66 -9.14298 2.00000 67 -9.13620 2.00000 68 -9.11888 2.00000 69 -9.10810 2.00000 70 -9.09538 2.00000 71 -9.08850 2.00000 72 -9.05995 2.00000 73 -9.04059 2.00000 74 -9.03533 2.00000 75 -9.02557 2.00000 76 -9.00947 2.00000 77 -8.94251 2.00000 78 -8.93184 2.00000 79 -8.91347 2.00000 80 -8.88551 2.00000 81 -8.87759 2.00000 82 -8.82451 2.00000 83 -8.80601 2.00000 84 -8.75679 2.00000 85 -8.75441 2.00000 86 -8.73775 2.00000 87 -8.72412 2.00000 88 -8.67130 2.00000 89 -8.64343 2.00000 90 -8.60099 2.00000 91 -8.58037 2.00000 92 -8.55612 2.00000 93 -8.50238 2.00000 94 -8.48827 2.00000 95 -8.44493 2.00000 96 -8.42082 2.00000 97 -8.40825 2.00000 98 -8.37781 2.00000 99 -8.36586 2.00000 100 -8.35403 2.00000 101 -8.34530 2.00000 102 -8.32875 2.00000 103 -8.31318 2.00000 104 -8.30193 2.00000 105 -8.26017 2.00000 106 -8.25993 2.00000 107 -8.23379 2.00000 108 -8.22111 2.00000 109 -8.19066 2.00000 110 -8.18223 2.00000 111 -8.17054 2.00000 112 -8.15144 2.00000 113 -8.13855 2.00000 114 -8.12717 2.00000 115 -8.11818 2.00000 116 -8.11294 2.00000 117 -8.09499 2.00000 118 -8.07056 2.00000 119 -8.03366 2.00000 120 -8.00212 2.00000 121 -7.98201 2.00000 122 -7.96270 2.00000 123 -7.95336 2.00000 124 -7.92540 2.00000 125 -7.73629 2.00000 126 -7.69380 2.00000 127 -7.66117 2.00000 128 -7.65029 2.00000 129 -7.63868 2.00000 130 -7.62522 2.00000 131 -7.61422 2.00000 132 -7.59893 2.00000 133 -7.57336 2.00000 134 -7.54989 2.00000 135 -7.52677 2.00000 136 -7.51913 2.00000 137 -7.50670 2.00000 138 -7.48894 2.00000 139 -7.46911 2.00000 140 -7.46376 2.00000 141 -7.44777 2.00000 142 -7.38426 2.00000 143 -7.37850 2.00000 144 -7.34791 2.00000 145 -7.34039 2.00000 146 -7.33647 2.00000 147 -7.32735 2.00000 148 -7.30399 2.00000 149 -7.28388 2.00000 150 -7.27141 2.00000 151 -7.25657 2.00000 152 -7.24162 2.00000 153 -7.23532 2.00000 154 -7.22465 2.00000 155 -7.19614 2.00000 156 -7.17251 2.00000 157 -7.16574 2.00000 158 -7.14867 2.00000 159 -7.10097 2.00000 160 -7.09439 2.00000 161 -7.07745 2.00000 162 -7.06610 2.00000 163 -7.05464 2.00000 164 -7.04689 2.00000 165 -7.04166 2.00000 166 -7.03144 2.00000 167 -7.02008 2.00000 168 -7.01333 2.00000 169 -7.01001 2.00000 170 -7.00361 2.00000 171 -6.99402 2.00000 172 -6.98963 2.00000 173 -6.98360 2.00000 174 -6.97886 2.00000 175 -6.96910 2.00000 176 -6.96815 2.00000 177 -6.96290 2.00000 178 -6.95636 2.00000 179 -6.94894 2.00000 180 -6.94078 2.00000 181 -6.92855 2.00000 182 -6.91379 2.00000 183 -6.90620 2.00000 184 -6.90177 2.00000 185 -6.88474 2.00000 186 -6.87040 2.00000 187 -6.84617 2.00000 188 -6.82165 2.00000 189 -6.81054 2.00000 190 -6.72152 2.00000 191 -6.71843 2.00000 192 -6.70087 2.00000 193 -6.68669 2.00000 194 -6.64943 2.00000 195 -6.64394 2.00000 196 -6.61435 2.00000 197 -6.59730 2.00000 198 -6.57633 2.00000 199 -6.51770 2.00000 200 -6.50657 2.00000 201 -6.43622 2.00000 202 -6.42296 2.00000 203 -6.41073 2.00000 204 -6.35534 2.00000 205 -6.02112 2.00000 206 -5.99540 2.00000 207 -5.78091 2.00000 208 -5.77630 2.00000 209 -5.74094 2.00000 210 -5.58429 2.00000 211 -5.19175 2.00000 212 -4.61771 2.00000 213 -4.50017 1.99639 214 -4.36912 0.00225 215 -4.36406 0.00136 216 -4.21335 0.00000 217 -4.04425 0.00000 218 -4.03959 0.00000 219 -3.82108 0.00000 220 -3.73286 0.00000 221 -3.65752 0.00000 222 -3.59848 0.00000 223 -3.10549 0.00000 224 -3.08922 0.00000 225 -2.47734 0.00000 226 -2.46069 0.00000 227 -2.28369 0.00000 228 -2.18992 0.00000 229 -1.99839 0.00000 230 -1.87059 0.00000 231 -1.61683 0.00000 232 -1.33906 0.00000 233 -1.21298 0.00000 234 -1.11354 0.00000 235 -0.60485 0.00000 236 -0.52660 0.00000 237 -0.32974 0.00000 238 -0.29675 0.00000 239 0.41328 0.00000 240 0.50964 0.00000 241 0.71077 0.00000 242 0.73165 0.00000 243 0.92397 0.00000 244 1.05587 0.00000 245 1.12265 0.00000 246 1.21587 0.00000 247 1.25627 0.00000 248 1.50957 0.00000 249 1.66691 0.00000 Total Charge: 0.000000 electrons Dipole Moment: [-0.82932258 -0.20340627 -0.226022 ] Forces in eV/Ang: 0 Au -0.09474 0.07773 0.04027 1 Au -0.49102 0.36942 0.19591 2 Au -0.00088 -0.07935 0.09781 3 Au 0.36242 -0.56827 -0.27448 4 Au -0.05309 0.09404 -0.04709 5 Au -0.06431 -0.08837 -0.33268 6 Au 0.14156 0.11977 0.04826 7 Au 0.07122 0.52302 -0.10715 8 Au 0.17626 -0.23124 -0.09816 9 Au -0.00845 -0.03105 0.32901 10 Au 0.35002 0.07902 0.11538 11 Au -0.04769 -0.11771 -0.49146 12 Au 0.06173 -0.23043 -0.31374 13 Au 0.28678 -0.06575 -0.01996 14 Au -0.06005 -0.06165 0.15467 15 Au -0.09095 0.27724 -0.09120 16 Au -0.08953 0.13938 0.37456 17 Au -0.89075 0.05552 -0.25111 18 Au 0.09031 -0.11865 -0.21317 19 Au 0.21255 0.11623 -0.22352 20 Au 0.35456 0.07699 0.72505 21 Au 0.12738 0.43570 -0.12745 22 Au 0.01147 -0.00326 0.15816 23 Au 0.13196 -0.10304 0.22182 24 Au -0.08704 0.15507 0.19006 25 Au -0.27738 -0.19919 0.17199 26 Au 0.11609 0.34691 0.06224 27 Au 0.05980 -0.27480 0.11945 28 Au 0.12955 -0.18632 -0.17467 29 Au 0.34707 -0.03811 0.03783 30 Au -0.08334 0.27811 0.06352 31 Au 0.27510 -0.10159 -0.00460 32 Au -0.09959 -0.28759 -0.02232 33 Au -0.20724 -0.05724 -0.13660 34 Au 0.05447 0.12413 0.04279 35 Au -0.45094 -0.49271 0.04390 36 Au -0.31906 0.05032 -0.39402 37 Au 0.06911 -0.04651 0.02937 38 C 5.94052 4.35843 4.39976 39 O -5.96750 -4.27992 -4.28080 Forces in eV/Ang: 0 Au -0.09474 0.07773 0.04027 1 Au -0.49102 0.36942 0.19591 2 Au -0.00088 -0.07935 0.09781 3 Au 0.36242 -0.56827 -0.27448 4 Au -0.05309 0.09404 -0.04709 5 Au -0.06431 -0.08837 -0.33268 6 Au 0.14156 0.11977 0.04826 7 Au 0.07122 0.52302 -0.10715 8 Au 0.17626 -0.23124 -0.09816 9 Au -0.00845 -0.03105 0.32901 10 Au 0.35002 0.07902 0.11538 11 Au -0.04769 -0.11771 -0.49146 12 Au 0.06173 -0.23043 -0.31374 13 Au 0.28678 -0.06575 -0.01996 14 Au -0.06005 -0.06165 0.15467 15 Au -0.09095 0.27724 -0.09120 16 Au -0.08953 0.13938 0.37456 17 Au -0.89075 0.05552 -0.25111 18 Au 0.09031 -0.11865 -0.21317 19 Au 0.21255 0.11623 -0.22352 20 Au 0.35456 0.07699 0.72505 21 Au 0.12738 0.43570 -0.12745 22 Au 0.01147 -0.00326 0.15816 23 Au 0.13196 -0.10304 0.22182 24 Au -0.08704 0.15507 0.19006 25 Au -0.27738 -0.19919 0.17199 26 Au 0.11609 0.34691 0.06224 27 Au 0.05980 -0.27480 0.11945 28 Au 0.12955 -0.18632 -0.17467 29 Au 0.34707 -0.03811 0.03783 30 Au -0.08334 0.27811 0.06352 31 Au 0.27510 -0.10159 -0.00460 32 Au -0.09959 -0.28759 -0.02232 33 Au -0.20724 -0.05724 -0.13660 34 Au 0.05447 0.12413 0.04279 35 Au -0.45094 -0.49271 0.04390 36 Au -0.31906 0.05032 -0.39402 37 Au 0.06911 -0.04651 0.02937 38 C 5.94052 4.35843 4.39976 39 O -5.96750 -4.27992 -4.28080 Positions: 0 Au 11.0832 10.0325 10.0364 1 Au 7.1375 10.0216 10.0124 2 Au 9.0168 12.0358 10.0272 3 Au 9.1285 8.0674 10.0496 4 Au 9.0148 10.0237 12.0326 5 Au 9.1710 9.9966 8.0390 6 Au 8.9755 11.9841 14.0833 7 Au 9.1213 11.9644 5.9788 8 Au 9.0864 8.0289 14.0522 9 Au 9.1413 7.9852 5.9412 10 Au 13.1942 9.9309 12.0504 11 Au 13.1262 10.0487 8.0494 12 Au 5.1018 10.0367 12.0859 13 Au 5.1699 10.0499 8.0321 14 Au 11.0396 14.0166 10.0307 15 Au 11.1559 5.9680 9.9999 16 Au 7.0534 14.0892 9.9564 17 Au 7.2658 5.9673 10.0074 18 Au 8.9981 14.0734 12.1070 19 Au 9.0781 14.0354 7.9901 20 Au 9.1377 5.9741 12.0037 21 Au 9.1653 5.9500 7.9601 22 Au 11.0658 10.0449 13.9698 23 Au 11.1501 9.9934 5.9675 24 Au 7.0211 9.9416 14.0803 25 Au 7.1575 10.0337 5.9692 26 Au 13.1812 12.0758 9.9512 27 Au 13.1313 8.0267 9.9836 28 Au 5.1051 12.0913 10.0343 29 Au 5.1876 8.0315 10.0182 30 Au 11.1501 12.1377 12.1376 31 Au 11.1961 12.1501 7.9170 32 Au 11.2572 7.9340 12.1271 33 Au 11.2495 7.8985 7.9034 34 Au 6.9226 12.1512 12.1493 35 Au 6.9210 12.2943 7.7269 36 Au 6.9133 7.7218 12.2755 37 Au 7.0270 7.8760 7.8530 38 C 14.5719 11.4506 11.4505 39 O 15.5336 12.1258 12.1258 .------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | Au | | | Au Au | | | Au | | | Au Au Au O | | | Au AuAu Au Au C | | | AuAu Au Au Au | | | Au Au Au | | | Au | | | Au Au Au AuAu | | | AuAu Au Au Au | | | Au AuAu | | | Au | | | Au Au | | .--------------Au--------------------------------. | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / |/ / *------------------------------------------------* Unit Cell: Periodic Length Points Spacing ----------------------------------------- x-axis no 20.0000 112 0.1786 y-axis no 20.0000 112 0.1786 z-axis no 20.0000 112 0.1786 Using the PBE Exchange-Correlation Functional. Spin-Paired Calculation Au-setup: name : Gold id : b12133f335f6ca0d89c4b1ccaa844e9a Z : 79 valence: 11 core : 68 charge : 0.0 file : /home/camp/askhl/setups/Au.PBE.gz cutoffs: 1.32(comp), 2.33(filt), 2.81(core), lmax=2 valence states: energy radius 6s(1) -5.728 1.323 6p(0) -0.775 1.323 5d(10) -6.891 1.323 *s 21.484 1.323 *p 26.436 1.323 *d 20.321 1.323 C-setup: name : Carbon id : 4aa54d4b901d75f77cc0ea3eec22967b Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/camp/askhl/setups/C.PBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2) -13.751 0.635 2p(2) -5.284 0.635 *s 13.461 0.635 *p 21.927 0.635 *d 0.000 0.635 O-setup: name : Oxygen id : c7d727ddbf81696289a2bba6bb064aec Z : 8 valence: 6 core : 2 charge : 0.0 file : /home/camp/askhl/setups/O.PBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -23.961 0.741 2p(4) -9.029 0.741 *s 3.251 0.741 *p 18.182 0.741 *d 0.000 0.741 Total Charge: 0.000000 Fermi Temperature: 0.010000 Mode: lcao Eigen Solver: lcao (direct) Diagonalizer: Lapack Inverse Cholesky: Lapack Poisson Solver: GaussSeidel (Mehrstellen finite-difference stencil) Interpolation: 6th Order Reference Energy: -19633809.731714 Gamma Point Calculation Using Domain Decomposition: 2 x 2 x 1 1 k-point in the Irreducible Part of the Brillouin Zone (total: 1) Linear Mixing Parameter: 0.1 Pulay Mixing with 5 Old Densities Damping of Long Wave Oscillations: 100 Convergence Criteria: Total Energy Change per Atom: 0.001 eV / atom Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 250 Bands to Converge: Occupied States Only Number of Valence Electrons: 428 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 07:29:02 -78.02708 2 5 iter: 2 07:29:26 -2.8 -77.99683 3 4 iter: 3 07:29:48 -3.1 -77.99527 2 3 iter: 4 07:30:11 -3.2 -77.99402 2 3 iter: 5 07:30:31 -3.4 -77.99352 2 2 iter: 6 07:30:52 -3.7 -77.99198 3 2 iter: 7 07:31:13 -4.0 -77.99323 2 2 iter: 8 07:31:34 -4.1 -77.99419 2 2 ------------------------------------ Converged After 8 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -19633809.73171) ------------------------- Kinetic: -489.12887 Potential: +464.68603 External: +0.00000 XC: -54.85017 Entropy (-ST): -0.00042 Local: +1.29903 ------------------------- Free Energy: -77.99440 Zero Kelvin: -77.99419 Fermi Level: -4.43150715179 Band Eigenvalues Occupancy 0 -24.89033 2.00000 1 -14.63129 2.00000 2 -13.03998 2.00000 3 -11.84707 2.00000 4 -11.80132 2.00000 5 -11.75798 2.00000 6 -11.11105 2.00000 7 -11.05723 2.00000 8 -11.01441 2.00000 9 -10.97019 2.00000 10 -10.93860 2.00000 11 -10.88859 2.00000 12 -10.83397 2.00000 13 -10.77976 2.00000 14 -10.73037 2.00000 15 -10.72913 2.00000 16 -10.71322 2.00000 17 -10.57354 2.00000 18 -10.55939 2.00000 19 -10.52156 2.00000 20 -10.46033 2.00000 21 -10.39072 2.00000 22 -10.31835 2.00000 23 -10.30115 2.00000 24 -10.21889 2.00000 25 -10.20655 2.00000 26 -10.13300 2.00000 27 -10.10078 2.00000 28 -10.09101 2.00000 29 -10.06439 2.00000 30 -10.03868 2.00000 31 -10.02167 2.00000 32 -10.01054 2.00000 33 -9.99918 2.00000 34 -9.99324 2.00000 35 -9.95861 2.00000 36 -9.95238 2.00000 37 -9.92743 2.00000 38 -9.91776 2.00000 39 -9.90551 2.00000 40 -9.89139 2.00000 41 -9.88077 2.00000 42 -9.81991 2.00000 43 -9.78998 2.00000 44 -9.77075 2.00000 45 -9.76561 2.00000 46 -9.69396 2.00000 47 -9.59845 2.00000 48 -9.59035 2.00000 49 -9.54957 2.00000 50 -9.53136 2.00000 51 -9.52418 2.00000 52 -9.50927 2.00000 53 -9.41179 2.00000 54 -9.35905 2.00000 55 -9.33314 2.00000 56 -9.30826 2.00000 57 -9.29983 2.00000 58 -9.29097 2.00000 59 -9.24574 2.00000 60 -9.23047 2.00000 61 -9.22658 2.00000 62 -9.21036 2.00000 63 -9.19156 2.00000 64 -9.17591 2.00000 65 -9.14947 2.00000 66 -9.14676 2.00000 67 -9.13572 2.00000 68 -9.11762 2.00000 69 -9.10162 2.00000 70 -9.09356 2.00000 71 -9.08294 2.00000 72 -9.05683 2.00000 73 -9.03568 2.00000 74 -9.03172 2.00000 75 -9.02116 2.00000 76 -9.00111 2.00000 77 -8.93899 2.00000 78 -8.91724 2.00000 79 -8.89558 2.00000 80 -8.88789 2.00000 81 -8.84753 2.00000 82 -8.81887 2.00000 83 -8.79575 2.00000 84 -8.75339 2.00000 85 -8.73489 2.00000 86 -8.73051 2.00000 87 -8.71391 2.00000 88 -8.66864 2.00000 89 -8.63101 2.00000 90 -8.60183 2.00000 91 -8.57168 2.00000 92 -8.55448 2.00000 93 -8.49273 2.00000 94 -8.47852 2.00000 95 -8.43544 2.00000 96 -8.41406 2.00000 97 -8.40547 2.00000 98 -8.37697 2.00000 99 -8.35544 2.00000 100 -8.35285 2.00000 101 -8.33748 2.00000 102 -8.31910 2.00000 103 -8.30739 2.00000 104 -8.29105 2.00000 105 -8.27128 2.00000 106 -8.25406 2.00000 107 -8.22048 2.00000 108 -8.20568 2.00000 109 -8.19432 2.00000 110 -8.17593 2.00000 111 -8.17219 2.00000 112 -8.16133 2.00000 113 -8.13766 2.00000 114 -8.13131 2.00000 115 -8.12507 2.00000 116 -8.11069 2.00000 117 -8.09566 2.00000 118 -8.07751 2.00000 119 -8.03612 2.00000 120 -8.00085 2.00000 121 -7.97549 2.00000 122 -7.96526 2.00000 123 -7.95190 2.00000 124 -7.92555 2.00000 125 -7.74020 2.00000 126 -7.68222 2.00000 127 -7.64930 2.00000 128 -7.64443 2.00000 129 -7.63156 2.00000 130 -7.61821 2.00000 131 -7.61164 2.00000 132 -7.58920 2.00000 133 -7.56479 2.00000 134 -7.55128 2.00000 135 -7.52968 2.00000 136 -7.51325 2.00000 137 -7.49825 2.00000 138 -7.49029 2.00000 139 -7.46357 2.00000 140 -7.46154 2.00000 141 -7.44251 2.00000 142 -7.38772 2.00000 143 -7.36988 2.00000 144 -7.35090 2.00000 145 -7.33644 2.00000 146 -7.33072 2.00000 147 -7.32427 2.00000 148 -7.30333 2.00000 149 -7.28035 2.00000 150 -7.27513 2.00000 151 -7.25114 2.00000 152 -7.23229 2.00000 153 -7.22278 2.00000 154 -7.21660 2.00000 155 -7.19058 2.00000 156 -7.16690 2.00000 157 -7.16054 2.00000 158 -7.12460 2.00000 159 -7.09300 2.00000 160 -7.08639 2.00000 161 -7.07070 2.00000 162 -7.06252 2.00000 163 -7.04783 2.00000 164 -7.04423 2.00000 165 -7.03729 2.00000 166 -7.02666 2.00000 167 -7.01530 2.00000 168 -7.00618 2.00000 169 -7.00429 2.00000 170 -7.00303 2.00000 171 -6.99039 2.00000 172 -6.98360 2.00000 173 -6.97957 2.00000 174 -6.97662 2.00000 175 -6.96916 2.00000 176 -6.96677 2.00000 177 -6.95861 2.00000 178 -6.94938 2.00000 179 -6.94616 2.00000 180 -6.93458 2.00000 181 -6.92482 2.00000 182 -6.90623 2.00000 183 -6.90474 2.00000 184 -6.90035 2.00000 185 -6.88597 2.00000 186 -6.86727 2.00000 187 -6.84904 2.00000 188 -6.82056 2.00000 189 -6.80354 2.00000 190 -6.72226 2.00000 191 -6.70905 2.00000 192 -6.69255 2.00000 193 -6.67216 2.00000 194 -6.63784 2.00000 195 -6.63668 2.00000 196 -6.61329 2.00000 197 -6.59741 2.00000 198 -6.57099 2.00000 199 -6.52111 2.00000 200 -6.51102 2.00000 201 -6.43046 2.00000 202 -6.42192 2.00000 203 -6.40754 2.00000 204 -6.36096 2.00000 205 -5.99889 2.00000 206 -5.98549 2.00000 207 -5.78006 2.00000 208 -5.77669 2.00000 209 -5.74221 2.00000 210 -5.59455 2.00000 211 -5.18631 2.00000 212 -4.61289 2.00000 213 -4.49770 1.99734 214 -4.36169 0.00185 215 -4.35339 0.00081 216 -4.19670 0.00000 217 -4.04518 0.00000 218 -4.03626 0.00000 219 -3.82805 0.00000 220 -3.74233 0.00000 221 -3.65573 0.00000 222 -3.59468 0.00000 223 -3.08565 0.00000 224 -3.06244 0.00000 225 -2.46710 0.00000 226 -2.44991 0.00000 227 -2.27592 0.00000 228 -2.17718 0.00000 229 -1.99449 0.00000 230 -1.87432 0.00000 231 -1.61959 0.00000 232 -1.34271 0.00000 233 -1.19865 0.00000 234 -1.11120 0.00000 235 -0.60308 0.00000 236 -0.52585 0.00000 237 -0.32366 0.00000 238 -0.28153 0.00000 239 0.42955 0.00000 240 0.51423 0.00000 241 0.72714 0.00000 242 0.74259 0.00000 243 0.94307 0.00000 244 1.05914 0.00000 245 1.13423 0.00000 246 1.21115 0.00000 247 1.24509 0.00000 248 1.52663 0.00000 249 1.66434 0.00000 Total Charge: -0.000000 electrons Dipole Moment: [-0.78677862 -0.19377737 -0.21243042] Forces in eV/Ang: 0 Au 0.04769 0.19913 0.13778 1 Au -0.37284 0.22726 0.09268 2 Au 0.10578 0.05023 0.08916 3 Au 0.19622 -0.64456 -0.24555 4 Au 0.03598 0.10439 0.03051 5 Au -0.17244 -0.02811 -0.35975 6 Au 0.11086 0.18296 -0.00270 7 Au 0.10242 0.32366 -0.06043 8 Au 0.08070 -0.21515 -0.17571 9 Au 0.00766 -0.00518 0.18880 10 Au 0.28062 0.24015 0.17219 11 Au -0.01422 -0.07645 -0.40987 12 Au 0.00777 -0.26864 -0.30871 13 Au 0.12728 0.09359 0.03176 14 Au -0.07391 -0.18894 0.17602 15 Au -0.17170 0.20450 0.04318 16 Au 0.02618 0.08989 0.19144 17 Au -0.52365 0.02434 -0.09426 18 Au 0.05881 -0.15135 -0.16546 19 Au 0.05043 0.02269 -0.13353 20 Au 0.26763 0.11786 0.39387 21 Au 0.06015 0.29996 -0.02629 22 Au 0.04543 0.00285 0.03476 23 Au 0.03326 0.03385 0.13741 24 Au -0.08976 0.06690 0.15118 25 Au -0.13144 -0.11186 0.08200 26 Au 0.07541 0.29034 0.15048 27 Au 0.10144 -0.29810 0.04346 28 Au 0.04452 -0.23496 -0.24074 29 Au 0.19638 -0.02004 0.14189 30 Au -0.03213 0.15922 -0.05455 31 Au 0.18280 -0.09465 -0.00653 32 Au -0.22766 -0.29503 0.02335 33 Au -0.10796 -0.06047 -0.13656 34 Au 0.11544 0.15294 0.11711 35 Au -0.30603 -0.28576 0.14800 36 Au -0.19457 0.11828 -0.22128 37 Au 0.07323 -0.11362 -0.00462 38 C 5.73416 4.20750 4.20711 39 O -5.75095 -4.13633 -4.13843 Forces in eV/Ang: 0 Au 0.04769 0.19913 0.13778 1 Au -0.37284 0.22726 0.09268 2 Au 0.10578 0.05023 0.08916 3 Au 0.19622 -0.64456 -0.24555 4 Au 0.03598 0.10439 0.03051 5 Au -0.17244 -0.02811 -0.35975 6 Au 0.11086 0.18296 -0.00270 7 Au 0.10242 0.32366 -0.06043 8 Au 0.08070 -0.21515 -0.17571 9 Au 0.00766 -0.00518 0.18880 10 Au 0.28062 0.24015 0.17219 11 Au -0.01422 -0.07645 -0.40987 12 Au 0.00777 -0.26864 -0.30871 13 Au 0.12728 0.09359 0.03176 14 Au -0.07391 -0.18894 0.17602 15 Au -0.17170 0.20450 0.04318 16 Au 0.02618 0.08989 0.19144 17 Au -0.52365 0.02434 -0.09426 18 Au 0.05881 -0.15135 -0.16546 19 Au 0.05043 0.02269 -0.13353 20 Au 0.26763 0.11786 0.39387 21 Au 0.06015 0.29996 -0.02629 22 Au 0.04543 0.00285 0.03476 23 Au 0.03326 0.03385 0.13741 24 Au -0.08976 0.06690 0.15118 25 Au -0.13144 -0.11186 0.08200 26 Au 0.07541 0.29034 0.15048 27 Au 0.10144 -0.29810 0.04346 28 Au 0.04452 -0.23496 -0.24074 29 Au 0.19638 -0.02004 0.14189 30 Au -0.03213 0.15922 -0.05455 31 Au 0.18280 -0.09465 -0.00653 32 Au -0.22766 -0.29503 0.02335 33 Au -0.10796 -0.06047 -0.13656 34 Au 0.11544 0.15294 0.11711 35 Au -0.30603 -0.28576 0.14800 36 Au -0.19457 0.11828 -0.22128 37 Au 0.07323 -0.11362 -0.00462 38 C 5.73416 4.20750 4.20711 39 O -5.75095 -4.13633 -4.13843 Positions: 0 Au 11.0999 10.0058 10.0118 1 Au 7.1756 10.0256 10.0007 2 Au 9.0563 12.0392 10.0220 3 Au 9.1321 8.0970 10.0763 4 Au 9.0544 10.0177 12.0340 5 Au 9.2064 9.9829 8.0517 6 Au 8.9942 11.9506 14.0946 7 Au 9.0993 11.9348 5.9631 8 Au 9.1259 8.0322 14.0570 9 Au 9.1532 8.0148 5.9172 10 Au 13.2101 9.8986 12.0331 11 Au 13.1177 10.0658 8.0845 12 Au 5.1110 10.0635 12.1141 13 Au 5.1752 10.0521 8.0454 14 Au 11.0616 14.0460 10.0148 15 Au 11.1738 5.9443 10.0267 16 Au 7.0929 14.0911 9.9500 17 Au 7.2738 5.9895 9.9751 18 Au 9.0357 14.0773 12.1201 19 Au 9.1119 14.0311 7.9692 20 Au 9.1439 5.9446 12.0255 21 Au 9.2042 5.9409 7.9584 22 Au 11.1044 10.0422 13.9594 23 Au 11.1664 10.0169 5.9395 24 Au 7.0407 9.9067 14.0792 25 Au 7.1872 10.0209 5.9928 26 Au 13.1984 12.0680 9.9160 27 Au 13.1315 8.0562 9.9565 28 Au 5.1165 12.1219 10.0574 29 Au 5.1986 8.0648 10.0375 30 Au 11.1839 12.1259 12.1197 31 Au 11.1597 12.1658 7.9117 32 Au 11.2929 7.9422 12.1111 33 Au 11.2674 7.9187 7.9328 34 Au 6.9543 12.1342 12.1319 35 Au 6.9361 12.3130 7.6949 36 Au 6.9240 7.6833 12.2742 37 Au 7.0528 7.9039 7.8655 38 C 14.5560 11.4766 11.4764 39 O 15.5051 12.1456 12.1456 .------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | Au | | | Au Au | | | Au | | | Au Au Au O | | | Au AuAu AuAu C | | | AuAu Au Au Au | | | AuAu Au | | | Au | | | Au Au Au AuAu | | | AuAu AuAu Au | | | Au Au Au | | | AuAu | | | Au | | .--------------Au--------------------------------. | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / |/ / *------------------------------------------------* Unit Cell: Periodic Length Points Spacing ----------------------------------------- x-axis no 20.0000 112 0.1786 y-axis no 20.0000 112 0.1786 z-axis no 20.0000 112 0.1786 Using the PBE Exchange-Correlation Functional. Spin-Paired Calculation Au-setup: name : Gold id : b12133f335f6ca0d89c4b1ccaa844e9a Z : 79 valence: 11 core : 68 charge : 0.0 file : /home/camp/askhl/setups/Au.PBE.gz cutoffs: 1.32(comp), 2.33(filt), 2.81(core), lmax=2 valence states: energy radius 6s(1) -5.728 1.323 6p(0) -0.775 1.323 5d(10) -6.891 1.323 *s 21.484 1.323 *p 26.436 1.323 *d 20.321 1.323 C-setup: name : Carbon id : 4aa54d4b901d75f77cc0ea3eec22967b Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/camp/askhl/setups/C.PBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2) -13.751 0.635 2p(2) -5.284 0.635 *s 13.461 0.635 *p 21.927 0.635 *d 0.000 0.635 O-setup: name : Oxygen id : c7d727ddbf81696289a2bba6bb064aec Z : 8 valence: 6 core : 2 charge : 0.0 file : /home/camp/askhl/setups/O.PBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -23.961 0.741 2p(4) -9.029 0.741 *s 3.251 0.741 *p 18.182 0.741 *d 0.000 0.741 Total Charge: 0.000000 Fermi Temperature: 0.010000 Mode: lcao Eigen Solver: lcao (direct) Diagonalizer: Lapack Inverse Cholesky: Lapack Poisson Solver: GaussSeidel (Mehrstellen finite-difference stencil) Interpolation: 6th Order Reference Energy: -19633809.731714 Gamma Point Calculation Using Domain Decomposition: 2 x 2 x 1 1 k-point in the Irreducible Part of the Brillouin Zone (total: 1) Linear Mixing Parameter: 0.1 Pulay Mixing with 5 Old Densities Damping of Long Wave Oscillations: 100 Convergence Criteria: Total Energy Change per Atom: 0.001 eV / atom Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 250 Bands to Converge: Occupied States Only Number of Valence Electrons: 428 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 07:32:29 -77.86696 3 5 iter: 2 07:32:54 -2.6 -77.80398 3 5 iter: 3 07:33:17 -2.9 -77.79657 3 3 iter: 4 07:33:39 -3.0 -77.79071 2 3 iter: 5 07:34:02 -3.3 -77.78749 3 3 iter: 6 07:34:22 -3.5 -77.78697 2 2 iter: 7 07:34:43 -3.8 -77.78738 2 2 iter: 8 07:35:03 -4.0 -77.78781 1 2 ------------------------------------ Converged After 8 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -19633809.73171) ------------------------- Kinetic: -479.72458 Potential: +456.30452 External: +0.00000 XC: -55.73522 Entropy (-ST): -0.00036 Local: +1.36765 ------------------------- Free Energy: -77.78799 Zero Kelvin: -77.78781 Fermi Level: -4.42961841992 Band Eigenvalues Occupancy 0 -25.13285 2.00000 1 -14.59085 2.00000 2 -13.07994 2.00000 3 -11.87239 2.00000 4 -11.82110 2.00000 5 -11.75500 2.00000 6 -11.16724 2.00000 7 -11.10422 2.00000 8 -11.04420 2.00000 9 -11.00084 2.00000 10 -10.97280 2.00000 11 -10.88872 2.00000 12 -10.86222 2.00000 13 -10.83316 2.00000 14 -10.76213 2.00000 15 -10.73361 2.00000 16 -10.68759 2.00000 17 -10.60162 2.00000 18 -10.56473 2.00000 19 -10.53616 2.00000 20 -10.48438 2.00000 21 -10.40590 2.00000 22 -10.33061 2.00000 23 -10.31297 2.00000 24 -10.23735 2.00000 25 -10.21552 2.00000 26 -10.13512 2.00000 27 -10.12016 2.00000 28 -10.11072 2.00000 29 -10.05560 2.00000 30 -10.04994 2.00000 31 -10.02924 2.00000 32 -10.02023 2.00000 33 -9.99510 2.00000 34 -9.97798 2.00000 35 -9.95564 2.00000 36 -9.94179 2.00000 37 -9.93201 2.00000 38 -9.89685 2.00000 39 -9.88548 2.00000 40 -9.88176 2.00000 41 -9.85098 2.00000 42 -9.81194 2.00000 43 -9.77187 2.00000 44 -9.75207 2.00000 45 -9.73765 2.00000 46 -9.68192 2.00000 47 -9.61315 2.00000 48 -9.58058 2.00000 49 -9.53822 2.00000 50 -9.53396 2.00000 51 -9.50945 2.00000 52 -9.49889 2.00000 53 -9.39532 2.00000 54 -9.36901 2.00000 55 -9.34117 2.00000 56 -9.32745 2.00000 57 -9.31586 2.00000 58 -9.28983 2.00000 59 -9.27399 2.00000 60 -9.22764 2.00000 61 -9.22048 2.00000 62 -9.20227 2.00000 63 -9.18758 2.00000 64 -9.16917 2.00000 65 -9.14575 2.00000 66 -9.13695 2.00000 67 -9.12593 2.00000 68 -9.10529 2.00000 69 -9.09410 2.00000 70 -9.07389 2.00000 71 -9.06418 2.00000 72 -9.04671 2.00000 73 -9.02568 2.00000 74 -9.00767 2.00000 75 -8.99719 2.00000 76 -8.98753 2.00000 77 -8.94204 2.00000 78 -8.91241 2.00000 79 -8.90074 2.00000 80 -8.87209 2.00000 81 -8.84208 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2.00000 178 -6.93590 2.00000 179 -6.93085 2.00000 180 -6.92406 2.00000 181 -6.90856 2.00000 182 -6.89859 2.00000 183 -6.88487 2.00000 184 -6.87738 2.00000 185 -6.86476 2.00000 186 -6.85327 2.00000 187 -6.83179 2.00000 188 -6.80109 2.00000 189 -6.78457 2.00000 190 -6.71398 2.00000 191 -6.70318 2.00000 192 -6.68918 2.00000 193 -6.66373 2.00000 194 -6.63515 2.00000 195 -6.62894 2.00000 196 -6.59870 2.00000 197 -6.59027 2.00000 198 -6.55924 2.00000 199 -6.50761 2.00000 200 -6.49387 2.00000 201 -6.42253 2.00000 202 -6.41513 2.00000 203 -6.39314 2.00000 204 -6.35598 2.00000 205 -6.00011 2.00000 206 -5.97277 2.00000 207 -5.76928 2.00000 208 -5.76192 2.00000 209 -5.73036 2.00000 210 -5.57674 2.00000 211 -5.17773 2.00000 212 -4.62409 2.00000 213 -4.49782 1.99782 214 -4.35558 0.00122 215 -4.35324 0.00096 216 -4.20150 0.00000 217 -4.04069 0.00000 218 -4.02954 0.00000 219 -3.81428 0.00000 220 -3.71989 0.00000 221 -3.63708 0.00000 222 -3.56978 0.00000 223 -3.08336 0.00000 224 -3.04472 0.00000 225 -2.47241 0.00000 226 -2.43808 0.00000 227 -2.26425 0.00000 228 -2.18899 0.00000 229 -1.97964 0.00000 230 -1.87366 0.00000 231 -1.60915 0.00000 232 -1.34069 0.00000 233 -1.20746 0.00000 234 -1.10340 0.00000 235 -0.60418 0.00000 236 -0.48575 0.00000 237 -0.34196 0.00000 238 -0.24571 0.00000 239 0.41733 0.00000 240 0.51661 0.00000 241 0.70451 0.00000 242 0.76561 0.00000 243 0.96456 0.00000 244 1.08020 0.00000 245 1.15787 0.00000 246 1.23009 0.00000 247 1.25518 0.00000 248 1.54627 0.00000 249 1.67472 0.00000 Total Charge: -0.000000 electrons Dipole Moment: [-0.73011998 -0.17379135 -0.18814543] Forces in eV/Ang: 0 Au 0.00827 0.59741 0.49508 1 Au -0.70380 0.47144 0.21395 2 Au 0.04754 0.09125 0.18733 3 Au 0.24432 -1.36883 -0.23565 4 Au -0.08908 0.26217 0.12731 5 Au -0.27236 0.08976 -0.69639 6 Au 0.10275 0.26042 -0.09986 7 Au 0.33377 0.50520 -0.13455 8 Au 0.04997 -0.28242 -0.27076 9 Au 0.15784 -0.18165 0.32853 10 Au 0.45225 0.58866 0.23800 11 Au 0.13203 -0.02527 -1.01066 12 Au 0.04852 -0.35372 -0.39410 13 Au 0.19196 0.25095 0.04988 14 Au -0.05448 -0.26498 0.29654 15 Au -0.27581 0.35085 -0.01079 16 Au 0.06965 0.02627 0.17948 17 Au -0.35951 0.02235 0.02991 18 Au 0.02767 -0.28855 -0.17491 19 Au -0.15547 0.17836 -0.14710 20 Au 0.24642 0.27713 0.20057 21 Au 0.05427 0.51775 -0.00814 22 Au 0.06100 0.03590 0.12491 23 Au 0.05036 -0.03664 0.27730 24 Au -0.07347 0.09291 0.07037 25 Au -0.43899 -0.12892 0.01502 26 Au 0.00691 0.53563 0.43652 27 Au 0.42334 -0.75544 0.21491 28 Au 0.12117 -0.33640 -0.37376 29 Au 0.22188 -0.05090 0.17089 30 Au -0.08853 0.23908 -0.10572 31 Au 0.53954 -0.27346 -0.04311 32 Au -0.45289 -0.58944 0.10078 33 Au -0.38800 -0.29307 -0.49583 34 Au 0.30300 0.21702 0.21428 35 Au -0.43702 -0.32405 0.36811 36 Au -0.15347 0.26331 -0.14113 37 Au 0.11206 -0.28755 -0.01278 38 C 5.52828 4.00353 4.02310 39 O -5.52315 -3.99904 -4.01586 Forces in eV/Ang: 0 Au 0.00827 0.59741 0.49508 1 Au -0.70380 0.47144 0.21395 2 Au 0.04754 0.09125 0.18733 3 Au 0.24432 -1.36883 -0.23565 4 Au -0.08908 0.26217 0.12731 5 Au -0.27236 0.08976 -0.69639 6 Au 0.10275 0.26042 -0.09986 7 Au 0.33377 0.50520 -0.13455 8 Au 0.04997 -0.28242 -0.27076 9 Au 0.15784 -0.18165 0.32853 10 Au 0.45225 0.58866 0.23800 11 Au 0.13203 -0.02527 -1.01066 12 Au 0.04852 -0.35372 -0.39410 13 Au 0.19196 0.25095 0.04988 14 Au -0.05448 -0.26498 0.29654 15 Au -0.27581 0.35085 -0.01079 16 Au 0.06965 0.02627 0.17948 17 Au -0.35951 0.02235 0.02991 18 Au 0.02767 -0.28855 -0.17491 19 Au -0.15547 0.17836 -0.14710 20 Au 0.24642 0.27713 0.20057 21 Au 0.05427 0.51775 -0.00814 22 Au 0.06100 0.03590 0.12491 23 Au 0.05036 -0.03664 0.27730 24 Au -0.07347 0.09291 0.07037 25 Au -0.43899 -0.12892 0.01502 26 Au 0.00691 0.53563 0.43652 27 Au 0.42334 -0.75544 0.21491 28 Au 0.12117 -0.33640 -0.37376 29 Au 0.22188 -0.05090 0.17089 30 Au -0.08853 0.23908 -0.10572 31 Au 0.53954 -0.27346 -0.04311 32 Au -0.45289 -0.58944 0.10078 33 Au -0.38800 -0.29307 -0.49583 34 Au 0.30300 0.21702 0.21428 35 Au -0.43702 -0.32405 0.36811 36 Au -0.15347 0.26331 -0.14113 37 Au 0.11206 -0.28755 -0.01278 38 C 5.52828 4.00353 4.02310 39 O -5.52315 -3.99904 -4.01586 Positions: 0 Au 11.0827 10.0318 10.0369 1 Au 7.1386 10.0112 10.0054 2 Au 9.0170 12.0375 10.0293 3 Au 9.1297 8.0810 10.0397 4 Au 9.0151 10.0254 12.0346 5 Au 9.1684 9.9949 8.0476 6 Au 8.9800 11.9588 14.0980 7 Au 9.1248 11.9602 5.9807 8 Au 9.0860 8.0317 14.0552 9 Au 9.1476 7.9845 5.9426 10 Au 13.1968 9.8844 12.0408 11 Au 13.1346 10.0499 8.0520 12 Au 5.1024 10.0364 12.0860 13 Au 5.1560 10.0597 8.0111 14 Au 11.0348 14.0199 10.0288 15 Au 11.1557 5.9703 10.0023 16 Au 7.0529 14.0891 9.9517 17 Au 7.2758 5.9659 10.0074 18 Au 8.9958 14.0782 12.1186 19 Au 9.0791 14.0361 7.9915 20 Au 9.1392 5.9720 11.9968 21 Au 9.1655 5.9450 7.9678 22 Au 11.0757 10.0469 13.9590 23 Au 11.1485 9.9998 5.9710 24 Au 7.0203 9.9411 14.0813 25 Au 7.1638 10.0368 5.9645 26 Au 13.1769 12.0767 9.9485 27 Au 13.1342 8.0333 9.9892 28 Au 5.1051 12.0909 10.0349 29 Au 5.1834 8.0302 10.0245 30 Au 11.1495 12.1363 12.1373 31 Au 11.1957 12.1503 7.9198 32 Au 11.2567 7.9405 12.1279 33 Au 11.2523 7.8988 7.9016 34 Au 6.9222 12.1509 12.1489 35 Au 6.9243 12.3003 7.7309 36 Au 6.9179 7.7213 12.2851 37 Au 7.0505 7.8894 7.8535 38 C 14.5402 11.5026 11.5024 39 O 15.4766 12.1655 12.1655 .------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | Au | | | Au Au | | | Au O | | | Au Au Au | | | Au AuAu Au Au C | | | AuAu Au Au Au | | | Au Au Au | | | Au | | | Au Au Au AuAu | | | AuAu Au Au Au | | | Au AuAu | | | Au | | | Au Au | | .--------------Au--------------------------------. | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / |/ / *------------------------------------------------* Unit Cell: Periodic Length Points Spacing ----------------------------------------- x-axis no 20.0000 112 0.1786 y-axis no 20.0000 112 0.1786 z-axis no 20.0000 112 0.1786 Using the PBE Exchange-Correlation Functional. Spin-Paired Calculation Au-setup: name : Gold id : b12133f335f6ca0d89c4b1ccaa844e9a Z : 79 valence: 11 core : 68 charge : 0.0 file : /home/camp/askhl/setups/Au.PBE.gz cutoffs: 1.32(comp), 2.33(filt), 2.81(core), lmax=2 valence states: energy radius 6s(1) -5.728 1.323 6p(0) -0.775 1.323 5d(10) -6.891 1.323 *s 21.484 1.323 *p 26.436 1.323 *d 20.321 1.323 C-setup: name : Carbon id : 4aa54d4b901d75f77cc0ea3eec22967b Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/camp/askhl/setups/C.PBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2) -13.751 0.635 2p(2) -5.284 0.635 *s 13.461 0.635 *p 21.927 0.635 *d 0.000 0.635 O-setup: name : Oxygen id : c7d727ddbf81696289a2bba6bb064aec Z : 8 valence: 6 core : 2 charge : 0.0 file : /home/camp/askhl/setups/O.PBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -23.961 0.741 2p(4) -9.029 0.741 *s 3.251 0.741 *p 18.182 0.741 *d 0.000 0.741 Total Charge: 0.000000 Fermi Temperature: 0.010000 Mode: lcao Eigen Solver: lcao (direct) Diagonalizer: Lapack Inverse Cholesky: Lapack Poisson Solver: GaussSeidel (Mehrstellen finite-difference stencil) Interpolation: 6th Order Reference Energy: -19633809.731714 Gamma Point Calculation Using Domain Decomposition: 2 x 2 x 1 1 k-point in the Irreducible Part of the Brillouin Zone (total: 1) Linear Mixing Parameter: 0.1 Pulay Mixing with 5 Old Densities Damping of Long Wave Oscillations: 100 Convergence Criteria: Total Energy Change per Atom: 0.001 eV / atom Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 250 Bands to Converge: Occupied States Only Number of Valence Electrons: 428 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 07:36:00 -78.20495 4 5 iter: 2 07:36:24 -2.7 -78.16554 4 4 iter: 3 07:36:46 -3.0 -78.15781 3 3 iter: 4 07:37:09 -3.1 -78.15583 2 3 iter: 5 07:37:31 -3.3 -78.15586 2 3 iter: 6 07:37:54 -3.5 -78.15514 2 3 iter: 7 07:38:15 -3.9 -78.15539 2 2 iter: 8 07:38:35 -4.0 -78.15555 2 2 ------------------------------------ Converged After 8 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -19633809.73171) ------------------------- Kinetic: -485.53986 Potential: +461.47661 External: +0.00000 XC: -55.37464 Entropy (-ST): -0.00041 Local: +1.28254 ------------------------- Free Energy: -78.15576 Zero Kelvin: -78.15555 Fermi Level: -4.42285389063 Band Eigenvalues Occupancy 0 -25.36024 2.00000 1 -14.53992 2.00000 2 -13.03954 2.00000 3 -11.83828 2.00000 4 -11.79360 2.00000 5 -11.75394 2.00000 6 -11.12810 2.00000 7 -11.06217 2.00000 8 -11.04319 2.00000 9 -10.99698 2.00000 10 -10.95045 2.00000 11 -10.86881 2.00000 12 -10.82815 2.00000 13 -10.78520 2.00000 14 -10.73762 2.00000 15 -10.71910 2.00000 16 -10.69896 2.00000 17 -10.56905 2.00000 18 -10.54389 2.00000 19 -10.51935 2.00000 20 -10.45541 2.00000 21 -10.38759 2.00000 22 -10.31321 2.00000 23 -10.30165 2.00000 24 -10.21621 2.00000 25 -10.20032 2.00000 26 -10.12156 2.00000 27 -10.09315 2.00000 28 -10.06911 2.00000 29 -10.05695 2.00000 30 -10.02727 2.00000 31 -10.01376 2.00000 32 -9.99606 2.00000 33 -9.98463 2.00000 34 -9.97927 2.00000 35 -9.94844 2.00000 36 -9.93662 2.00000 37 -9.91367 2.00000 38 -9.90153 2.00000 39 -9.89975 2.00000 40 -9.88384 2.00000 41 -9.86100 2.00000 42 -9.80700 2.00000 43 -9.77962 2.00000 44 -9.75696 2.00000 45 -9.73995 2.00000 46 -9.68894 2.00000 47 -9.60277 2.00000 48 -9.57466 2.00000 49 -9.53630 2.00000 50 -9.52609 2.00000 51 -9.50935 2.00000 52 -9.49084 2.00000 53 -9.40139 2.00000 54 -9.36449 2.00000 55 -9.32495 2.00000 56 -9.30131 2.00000 57 -9.29926 2.00000 58 -9.28550 2.00000 59 -9.24466 2.00000 60 -9.22523 2.00000 61 -9.21808 2.00000 62 -9.20485 2.00000 63 -9.18268 2.00000 64 -9.15406 2.00000 65 -9.13450 2.00000 66 -9.12854 2.00000 67 -9.12035 2.00000 68 -9.10355 2.00000 69 -9.09052 2.00000 70 -9.08538 2.00000 71 -9.07310 2.00000 72 -9.04526 2.00000 73 -9.02952 2.00000 74 -9.01864 2.00000 75 -9.01056 2.00000 76 -8.99367 2.00000 77 -8.94315 2.00000 78 -8.91932 2.00000 79 -8.89892 2.00000 80 -8.88871 2.00000 81 -8.83620 2.00000 82 -8.83262 2.00000 83 -8.79190 2.00000 84 -8.74542 2.00000 85 -8.72028 2.00000 86 -8.71377 2.00000 87 -8.69577 2.00000 88 -8.66519 2.00000 89 -8.61501 2.00000 90 -8.60221 2.00000 91 -8.56264 2.00000 92 -8.54994 2.00000 93 -8.49091 2.00000 94 -8.47000 2.00000 95 -8.42259 2.00000 96 -8.40780 2.00000 97 -8.39383 2.00000 98 -8.38230 2.00000 99 -8.34346 2.00000 100 -8.33869 2.00000 101 -8.32404 2.00000 102 -8.30575 2.00000 103 -8.29373 2.00000 104 -8.27660 2.00000 105 -8.27114 2.00000 106 -8.24650 2.00000 107 -8.20256 2.00000 108 -8.18763 2.00000 109 -8.18115 2.00000 110 -8.16291 2.00000 111 -8.15924 2.00000 112 -8.15294 2.00000 113 -8.13239 2.00000 114 -8.11926 2.00000 115 -8.10734 2.00000 116 -8.10421 2.00000 117 -8.09556 2.00000 118 -8.06997 2.00000 119 -8.02583 2.00000 120 -7.98548 2.00000 121 -7.95919 2.00000 122 -7.95202 2.00000 123 -7.93550 2.00000 124 -7.91262 2.00000 125 -7.72452 2.00000 126 -7.67279 2.00000 127 -7.63638 2.00000 128 -7.63483 2.00000 129 -7.61550 2.00000 130 -7.60130 2.00000 131 -7.59764 2.00000 132 -7.58142 2.00000 133 -7.55967 2.00000 134 -7.54019 2.00000 135 -7.52832 2.00000 136 -7.49846 2.00000 137 -7.48426 2.00000 138 -7.47803 2.00000 139 -7.45573 2.00000 140 -7.44520 2.00000 141 -7.42634 2.00000 142 -7.37588 2.00000 143 -7.35513 2.00000 144 -7.33827 2.00000 145 -7.32284 2.00000 146 -7.31856 2.00000 147 -7.30346 2.00000 148 -7.28507 2.00000 149 -7.27076 2.00000 150 -7.26506 2.00000 151 -7.24325 2.00000 152 -7.21781 2.00000 153 -7.21319 2.00000 154 -7.20140 2.00000 155 -7.17804 2.00000 156 -7.15698 2.00000 157 -7.14699 2.00000 158 -7.11554 2.00000 159 -7.07946 2.00000 160 -7.07035 2.00000 161 -7.05593 2.00000 162 -7.05049 2.00000 163 -7.03596 2.00000 164 -7.02922 2.00000 165 -7.02390 2.00000 166 -7.01606 2.00000 167 -7.00309 2.00000 168 -6.99466 2.00000 169 -6.99206 2.00000 170 -6.98919 2.00000 171 -6.97704 2.00000 172 -6.97229 2.00000 173 -6.96572 2.00000 174 -6.96392 2.00000 175 -6.95608 2.00000 176 -6.95150 2.00000 177 -6.94509 2.00000 178 -6.93513 2.00000 179 -6.93101 2.00000 180 -6.92240 2.00000 181 -6.90946 2.00000 182 -6.89528 2.00000 183 -6.89243 2.00000 184 -6.88608 2.00000 185 -6.87168 2.00000 186 -6.85291 2.00000 187 -6.83547 2.00000 188 -6.80909 2.00000 189 -6.79081 2.00000 190 -6.70878 2.00000 191 -6.69767 2.00000 192 -6.68351 2.00000 193 -6.66386 2.00000 194 -6.62973 2.00000 195 -6.62024 2.00000 196 -6.60179 2.00000 197 -6.58944 2.00000 198 -6.55828 2.00000 199 -6.50534 2.00000 200 -6.49552 2.00000 201 -6.41956 2.00000 202 -6.41113 2.00000 203 -6.39307 2.00000 204 -6.34724 2.00000 205 -5.99474 2.00000 206 -5.97942 2.00000 207 -5.76728 2.00000 208 -5.76355 2.00000 209 -5.73054 2.00000 210 -5.59090 2.00000 211 -5.16802 2.00000 212 -4.60044 2.00000 213 -4.48925 1.99739 214 -4.35393 0.00203 215 -4.34145 0.00058 216 -4.19277 0.00000 217 -4.04550 0.00000 218 -4.01554 0.00000 219 -3.81983 0.00000 220 -3.73040 0.00000 221 -3.63416 0.00000 222 -3.57858 0.00000 223 -3.05297 0.00000 224 -3.03179 0.00000 225 -2.44921 0.00000 226 -2.41293 0.00000 227 -2.26500 0.00000 228 -2.17430 0.00000 229 -1.98426 0.00000 230 -1.87158 0.00000 231 -1.60169 0.00000 232 -1.34589 0.00000 233 -1.18849 0.00000 234 -1.10428 0.00000 235 -0.59272 0.00000 236 -0.50873 0.00000 237 -0.32012 0.00000 238 -0.25948 0.00000 239 0.43980 0.00000 240 0.52757 0.00000 241 0.72311 0.00000 242 0.75211 0.00000 243 0.96502 0.00000 244 1.08703 0.00000 245 1.14936 0.00000 246 1.22811 0.00000 247 1.26260 0.00000 248 1.52906 0.00000 249 1.68441 0.00000 Total Charge: 0.000000 electrons Dipole Moment: [-0.70626817 -0.16886713 -0.19745449] Forces in eV/Ang: 0 Au 0.10198 0.26059 0.11784 1 Au -0.52021 0.33811 0.11751 2 Au 0.08104 0.03629 0.12877 3 Au 0.21714 -0.85210 -0.09221 4 Au 0.00271 0.09307 -0.02000 5 Au -0.11635 0.08861 -0.52081 6 Au 0.09879 0.28804 -0.05710 7 Au 0.08091 0.36571 -0.04488 8 Au 0.12248 -0.22417 -0.18216 9 Au 0.03561 -0.00833 0.15535 10 Au 0.45894 0.67458 0.23116 11 Au -0.05730 -0.08287 -0.41523 12 Au 0.01995 -0.26179 -0.30970 13 Au 0.25427 0.02029 0.16097 14 Au -0.07450 -0.18626 0.22197 15 Au -0.14877 0.23212 0.03486 16 Au 0.02165 0.10101 0.24209 17 Au -0.60052 0.07527 -0.08623 18 Au 0.05275 -0.23189 -0.17658 19 Au 0.06739 0.02797 -0.16420 20 Au 0.29216 0.18098 0.44780 21 Au 0.11052 0.29494 -0.08385 22 Au 0.04827 -0.01380 0.13153 23 Au 0.06706 -0.00384 0.15378 24 Au -0.14017 0.05756 0.16604 25 Au -0.15070 -0.10115 0.09819 26 Au 0.07125 0.26068 0.25716 27 Au 0.09039 -0.43137 -0.11214 28 Au 0.06334 -0.26512 -0.24892 29 Au 0.28105 0.02066 0.05156 30 Au -0.03449 0.18710 -0.08681 31 Au 0.18244 -0.10410 -0.01647 32 Au -0.34659 -0.48091 0.01498 33 Au -0.07383 -0.05589 -0.11624 34 Au 0.16166 0.14597 0.11754 35 Au -0.33539 -0.34552 0.09709 36 Au -0.22713 0.08908 -0.29564 37 Au -0.10963 -0.12591 0.06167 38 C 5.16739 3.70051 3.84052 39 O -5.23711 -3.82537 -3.81664 Forces in eV/Ang: 0 Au 0.10198 0.26059 0.11784 1 Au -0.52021 0.33811 0.11751 2 Au 0.08104 0.03629 0.12877 3 Au 0.21714 -0.85210 -0.09221 4 Au 0.00271 0.09307 -0.02000 5 Au -0.11635 0.08861 -0.52081 6 Au 0.09879 0.28804 -0.05710 7 Au 0.08091 0.36571 -0.04488 8 Au 0.12248 -0.22417 -0.18216 9 Au 0.03561 -0.00833 0.15535 10 Au 0.45894 0.67458 0.23116 11 Au -0.05730 -0.08287 -0.41523 12 Au 0.01995 -0.26179 -0.30970 13 Au 0.25427 0.02029 0.16097 14 Au -0.07450 -0.18626 0.22197 15 Au -0.14877 0.23212 0.03486 16 Au 0.02165 0.10101 0.24209 17 Au -0.60052 0.07527 -0.08623 18 Au 0.05275 -0.23189 -0.17658 19 Au 0.06739 0.02797 -0.16420 20 Au 0.29216 0.18098 0.44780 21 Au 0.11052 0.29494 -0.08385 22 Au 0.04827 -0.01380 0.13153 23 Au 0.06706 -0.00384 0.15378 24 Au -0.14017 0.05756 0.16604 25 Au -0.15070 -0.10115 0.09819 26 Au 0.07125 0.26068 0.25716 27 Au 0.09039 -0.43137 -0.11214 28 Au 0.06334 -0.26512 -0.24892 29 Au 0.28105 0.02066 0.05156 30 Au -0.03449 0.18710 -0.08681 31 Au 0.18244 -0.10410 -0.01647 32 Au -0.34659 -0.48091 0.01498 33 Au -0.07383 -0.05589 -0.11624 34 Au 0.16166 0.14597 0.11754 35 Au -0.33539 -0.34552 0.09709 36 Au -0.22713 0.08908 -0.29564 37 Au -0.10963 -0.12591 0.06167 38 C 5.16739 3.70051 3.84052 39 O -5.23711 -3.82537 -3.81664 Positions: 0 Au 11.0865 10.0380 10.0397 1 Au 7.1111 10.0287 10.0287 2 Au 9.0020 12.0292 10.0248 3 Au 9.1198 8.0540 10.0360 4 Au 9.0009 10.0209 12.0260 5 Au 9.1405 10.0156 8.0340 6 Au 8.9854 11.9376 14.1036 7 Au 9.1246 11.9998 5.9865 8 Au 9.0714 8.0207 14.0454 9 Au 9.1251 7.9592 5.9639 10 Au 13.2263 9.8795 12.0321 11 Au 13.1288 10.0292 8.0182 12 Au 5.0978 10.0181 12.0682 13 Au 5.1527 10.0281 7.9880 14 Au 11.0264 14.0117 10.0330 15 Au 11.1363 5.9870 9.9716 16 Au 7.0202 14.0914 9.9746 17 Au 7.2365 5.9665 10.0151 18 Au 8.9862 14.0731 12.0938 19 Au 9.0646 14.0289 7.9881 20 Au 9.1241 5.9916 12.0202 21 Au 9.1287 5.9588 7.9602 22 Au 11.0766 10.0464 13.9564 23 Au 11.1319 9.9682 5.9890 24 Au 7.0084 9.9646 14.0879 25 Au 7.1355 10.0354 5.9649 26 Au 13.1847 12.0818 9.9761 27 Au 13.1212 8.0076 10.0026 28 Au 5.1010 12.0755 10.0213 29 Au 5.1848 8.0127 9.9885 30 Au 11.1212 12.1532 12.1535 31 Au 11.2292 12.1313 7.9308 32 Au 11.2502 7.9382 12.1220 33 Au 11.2276 7.8800 7.8763 34 Au 6.9254 12.1468 12.1449 35 Au 6.9049 12.2714 7.7507 36 Au 6.8980 7.7452 12.2599 37 Au 7.0390 7.9017 7.8648 38 C 14.5244 11.5285 11.5285 39 O 15.4478 12.1851 12.1851 .------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | Au | | | Au Au | | | Au O | | | Au Au Au | | | Au AuAu Au Au C | | | AuAu Au Au Au | | | Au Au Au | | | Au | | | Au Au Au AuAu | | | AuAu Au Au Au | | | Au AuAu | | | Au | | | Au Au | | .--------------Au--------------------------------. | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / |/ / *------------------------------------------------* Unit Cell: Periodic Length Points Spacing ----------------------------------------- x-axis no 20.0000 112 0.1786 y-axis no 20.0000 112 0.1786 z-axis no 20.0000 112 0.1786 Using the PBE Exchange-Correlation Functional. Spin-Paired Calculation Au-setup: name : Gold id : b12133f335f6ca0d89c4b1ccaa844e9a Z : 79 valence: 11 core : 68 charge : 0.0 file : /home/camp/askhl/setups/Au.PBE.gz cutoffs: 1.32(comp), 2.33(filt), 2.81(core), lmax=2 valence states: energy radius 6s(1) -5.728 1.323 6p(0) -0.775 1.323 5d(10) -6.891 1.323 *s 21.484 1.323 *p 26.436 1.323 *d 20.321 1.323 C-setup: name : Carbon id : 4aa54d4b901d75f77cc0ea3eec22967b Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/camp/askhl/setups/C.PBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2) -13.751 0.635 2p(2) -5.284 0.635 *s 13.461 0.635 *p 21.927 0.635 *d 0.000 0.635 O-setup: name : Oxygen id : c7d727ddbf81696289a2bba6bb064aec Z : 8 valence: 6 core : 2 charge : 0.0 file : /home/camp/askhl/setups/O.PBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -23.961 0.741 2p(4) -9.029 0.741 *s 3.251 0.741 *p 18.182 0.741 *d 0.000 0.741 Total Charge: 0.000000 Fermi Temperature: 0.010000 Mode: lcao Eigen Solver: lcao (direct) Diagonalizer: Lapack Inverse Cholesky: Lapack Poisson Solver: GaussSeidel (Mehrstellen finite-difference stencil) Interpolation: 6th Order Reference Energy: -19633809.731714 Gamma Point Calculation Using Domain Decomposition: 2 x 2 x 1 1 k-point in the Irreducible Part of the Brillouin Zone (total: 1) Linear Mixing Parameter: 0.1 Pulay Mixing with 5 Old Densities Damping of Long Wave Oscillations: 100 Convergence Criteria: Total Energy Change per Atom: 0.001 eV / atom Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 250 Bands to Converge: Occupied States Only Number of Valence Electrons: 428 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 07:39:31 -78.44051 4 5 iter: 2 07:39:56 -2.7 -78.40966 4 4 iter: 3 07:40:19 -3.0 -78.40764 2 3 iter: 4 07:40:42 -3.1 -78.40672 2 3 iter: 5 07:41:05 -3.3 -78.40666 1 3 iter: 6 07:41:27 -3.6 -78.40541 2 3 iter: 7 07:41:49 -3.9 -78.40578 2 2 iter: 8 07:42:10 -4.1 -78.40620 2 2 ------------------------------------ Converged After 8 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -19633809.73171) ------------------------- Kinetic: -487.93508 Potential: +463.69444 External: +0.00000 XC: -55.46233 Entropy (-ST): -0.00084 Local: +1.29718 ------------------------- Free Energy: -78.40662 Zero Kelvin: -78.40620 Fermi Level: -4.42149836223 Band Eigenvalues Occupancy 0 -25.60404 2.00000 1 -14.61874 2.00000 2 -13.01426 2.00000 3 -11.83128 2.00000 4 -11.78768 2.00000 5 -11.75429 2.00000 6 -11.15554 2.00000 7 -11.07059 2.00000 8 -11.04724 2.00000 9 -10.99548 2.00000 10 -10.95180 2.00000 11 -10.87716 2.00000 12 -10.82081 2.00000 13 -10.77594 2.00000 14 -10.72719 2.00000 15 -10.71119 2.00000 16 -10.68879 2.00000 17 -10.55760 2.00000 18 -10.53323 2.00000 19 -10.50829 2.00000 20 -10.44865 2.00000 21 -10.38560 2.00000 22 -10.31888 2.00000 23 -10.30225 2.00000 24 -10.22967 2.00000 25 -10.21870 2.00000 26 -10.14114 2.00000 27 -10.11171 2.00000 28 -10.07940 2.00000 29 -10.05217 2.00000 30 -10.01847 2.00000 31 -10.01287 2.00000 32 -9.99714 2.00000 33 -9.98328 2.00000 34 -9.96486 2.00000 35 -9.93931 2.00000 36 -9.93426 2.00000 37 -9.93024 2.00000 38 -9.91516 2.00000 39 -9.90837 2.00000 40 -9.89440 2.00000 41 -9.86428 2.00000 42 -9.81466 2.00000 43 -9.79774 2.00000 44 -9.76493 2.00000 45 -9.74376 2.00000 46 -9.67794 2.00000 47 -9.60493 2.00000 48 -9.56871 2.00000 49 -9.53125 2.00000 50 -9.51493 2.00000 51 -9.50413 2.00000 52 -9.48646 2.00000 53 -9.41846 2.00000 54 -9.39130 2.00000 55 -9.31789 2.00000 56 -9.28763 2.00000 57 -9.27794 2.00000 58 -9.27313 2.00000 59 -9.24006 2.00000 60 -9.23124 2.00000 61 -9.21732 2.00000 62 -9.19999 2.00000 63 -9.17227 2.00000 64 -9.15703 2.00000 65 -9.14322 2.00000 66 -9.13191 2.00000 67 -9.11554 2.00000 68 -9.10321 2.00000 69 -9.09660 2.00000 70 -9.09432 2.00000 71 -9.07276 2.00000 72 -9.04215 2.00000 73 -9.03825 2.00000 74 -9.02136 2.00000 75 -9.01352 2.00000 76 -8.96969 2.00000 77 -8.94038 2.00000 78 -8.92000 2.00000 79 -8.90423 2.00000 80 -8.86953 2.00000 81 -8.83078 2.00000 82 -8.80637 2.00000 83 -8.76545 2.00000 84 -8.74654 2.00000 85 -8.71222 2.00000 86 -8.70788 2.00000 87 -8.69216 2.00000 88 -8.65603 2.00000 89 -8.60648 2.00000 90 -8.59280 2.00000 91 -8.56167 2.00000 92 -8.55549 2.00000 93 -8.48967 2.00000 94 -8.45834 2.00000 95 -8.42761 2.00000 96 -8.40632 2.00000 97 -8.39267 2.00000 98 -8.38383 2.00000 99 -8.34477 2.00000 100 -8.33253 2.00000 101 -8.32834 2.00000 102 -8.30814 2.00000 103 -8.29131 2.00000 104 -8.28225 2.00000 105 -8.27634 2.00000 106 -8.25000 2.00000 107 -8.21673 2.00000 108 -8.20608 2.00000 109 -8.19090 2.00000 110 -8.17867 2.00000 111 -8.16867 2.00000 112 -8.15532 2.00000 113 -8.13179 2.00000 114 -8.12431 2.00000 115 -8.11193 2.00000 116 -8.10075 2.00000 117 -8.09059 2.00000 118 -8.06948 2.00000 119 -8.02794 2.00000 120 -7.99569 2.00000 121 -7.97470 2.00000 122 -7.96657 2.00000 123 -7.94609 2.00000 124 -7.93235 2.00000 125 -7.74640 2.00000 126 -7.66503 2.00000 127 -7.64117 2.00000 128 -7.63893 2.00000 129 -7.62033 2.00000 130 -7.60613 2.00000 131 -7.59843 2.00000 132 -7.56895 2.00000 133 -7.56533 2.00000 134 -7.53862 2.00000 135 -7.53311 2.00000 136 -7.49476 2.00000 137 -7.48249 2.00000 138 -7.47323 2.00000 139 -7.45326 2.00000 140 -7.44363 2.00000 141 -7.41800 2.00000 142 -7.37621 2.00000 143 -7.35256 2.00000 144 -7.33812 2.00000 145 -7.32728 2.00000 146 -7.31729 2.00000 147 -7.29953 2.00000 148 -7.28997 2.00000 149 -7.26869 2.00000 150 -7.26434 2.00000 151 -7.23377 2.00000 152 -7.21002 2.00000 153 -7.20410 2.00000 154 -7.19084 2.00000 155 -7.18187 2.00000 156 -7.15760 2.00000 157 -7.14517 2.00000 158 -7.09222 2.00000 159 -7.07310 2.00000 160 -7.06892 2.00000 161 -7.05389 2.00000 162 -7.04605 2.00000 163 -7.03934 2.00000 164 -7.02840 2.00000 165 -7.02079 2.00000 166 -7.00501 2.00000 167 -7.00031 2.00000 168 -6.98777 2.00000 169 -6.98518 2.00000 170 -6.98035 2.00000 171 -6.97192 2.00000 172 -6.96783 2.00000 173 -6.96147 2.00000 174 -6.95881 2.00000 175 -6.95187 2.00000 176 -6.94085 2.00000 177 -6.93863 2.00000 178 -6.93269 2.00000 179 -6.92524 2.00000 180 -6.91394 2.00000 181 -6.90714 2.00000 182 -6.89697 2.00000 183 -6.88958 2.00000 184 -6.88594 2.00000 185 -6.87304 2.00000 186 -6.85107 2.00000 187 -6.83538 2.00000 188 -6.80919 2.00000 189 -6.78299 2.00000 190 -6.71586 2.00000 191 -6.68678 2.00000 192 -6.67592 2.00000 193 -6.65120 2.00000 194 -6.62169 2.00000 195 -6.61731 2.00000 196 -6.60391 2.00000 197 -6.57528 2.00000 198 -6.55858 2.00000 199 -6.51101 2.00000 200 -6.49366 2.00000 201 -6.41668 2.00000 202 -6.41245 2.00000 203 -6.39797 2.00000 204 -6.33718 2.00000 205 -5.99384 2.00000 206 -5.93755 2.00000 207 -5.77273 2.00000 208 -5.76346 2.00000 209 -5.74179 2.00000 210 -5.59096 2.00000 211 -5.15169 2.00000 212 -4.59520 2.00000 213 -4.47935 1.99387 214 -4.36315 0.00583 215 -4.33323 0.00029 216 -4.16932 0.00000 217 -4.05941 0.00000 218 -4.00463 0.00000 219 -3.80892 0.00000 220 -3.73728 0.00000 221 -3.63030 0.00000 222 -3.56441 0.00000 223 -3.02617 0.00000 224 -3.00396 0.00000 225 -2.43375 0.00000 226 -2.38817 0.00000 227 -2.25803 0.00000 228 -2.16208 0.00000 229 -1.96927 0.00000 230 -1.86523 0.00000 231 -1.59399 0.00000 232 -1.35650 0.00000 233 -1.15349 0.00000 234 -1.09487 0.00000 235 -0.59748 0.00000 236 -0.52842 0.00000 237 -0.31386 0.00000 238 -0.27213 0.00000 239 0.47078 0.00000 240 0.52827 0.00000 241 0.74029 0.00000 242 0.77051 0.00000 243 0.98634 0.00000 244 1.08397 0.00000 245 1.15058 0.00000 246 1.21709 0.00000 247 1.23994 0.00000 248 1.50332 0.00000 249 1.68148 0.00000 Total Charge: 0.000000 electrons Dipole Moment: [-0.66512909 -0.16482596 -0.1942173 ] Forces in eV/Ang: 0 Au -0.03171 0.09750 0.00601 1 Au -0.28003 0.08530 -0.10244 2 Au 0.16571 0.13759 0.06519 3 Au 0.20633 -0.32206 -0.19012 4 Au 0.12819 0.00795 0.03452 5 Au -0.04557 -0.04034 -0.21956 6 Au 0.04751 0.37402 -0.04970 7 Au 0.07218 0.10412 -0.01940 8 Au 0.09186 -0.06432 -0.15028 9 Au -0.04181 0.11236 -0.02871 10 Au 0.21584 0.56763 0.27314 11 Au -0.03174 -0.11467 -0.09378 12 Au -0.05208 -0.20977 -0.21552 13 Au 0.11101 0.11758 0.24429 14 Au -0.07742 -0.21373 0.12144 15 Au -0.19384 0.07100 0.17580 16 Au 0.11888 0.10314 0.08317 17 Au -0.40960 -0.01665 -0.04147 18 Au 0.01888 -0.16831 -0.09326 19 Au 0.06055 -0.04000 -0.01463 20 Au 0.25596 0.06160 0.25674 21 Au 0.06795 0.08276 -0.00967 22 Au 0.07282 -0.09901 0.01066 23 Au -0.04536 0.17738 0.00930 24 Au -0.14571 -0.07971 0.12724 25 Au 0.09503 -0.00166 -0.03253 26 Au -0.05299 0.14353 0.04774 27 Au 0.06082 -0.24771 -0.31766 28 Au -0.05115 -0.23211 -0.21737 29 Au 0.09934 0.05979 0.16700 30 Au 0.07774 0.06182 -0.13353 31 Au -0.05200 0.00921 -0.03913 32 Au -0.30173 -0.34094 0.05678 33 Au 0.11795 0.03516 0.08289 34 Au 0.08268 0.13778 0.17989 35 Au -0.20971 -0.18865 0.07115 36 Au -0.16559 0.07431 -0.14375 37 Au -0.06415 -0.19377 -0.02207 38 C 4.95814 3.47127 3.63354 39 O -4.84848 -3.57603 -3.55285 Forces in eV/Ang: 0 Au -0.03171 0.09750 0.00601 1 Au -0.28003 0.08530 -0.10244 2 Au 0.16571 0.13759 0.06519 3 Au 0.20633 -0.32206 -0.19012 4 Au 0.12819 0.00795 0.03452 5 Au -0.04557 -0.04034 -0.21956 6 Au 0.04751 0.37402 -0.04970 7 Au 0.07218 0.10412 -0.01940 8 Au 0.09186 -0.06432 -0.15028 9 Au -0.04181 0.11236 -0.02871 10 Au 0.21584 0.56763 0.27314 11 Au -0.03174 -0.11467 -0.09378 12 Au -0.05208 -0.20977 -0.21552 13 Au 0.11101 0.11758 0.24429 14 Au -0.07742 -0.21373 0.12144 15 Au -0.19384 0.07100 0.17580 16 Au 0.11888 0.10314 0.08317 17 Au -0.40960 -0.01665 -0.04147 18 Au 0.01888 -0.16831 -0.09326 19 Au 0.06055 -0.04000 -0.01463 20 Au 0.25596 0.06160 0.25674 21 Au 0.06795 0.08276 -0.00967 22 Au 0.07282 -0.09901 0.01066 23 Au -0.04536 0.17738 0.00930 24 Au -0.14571 -0.07971 0.12724 25 Au 0.09503 -0.00166 -0.03253 26 Au -0.05299 0.14353 0.04774 27 Au 0.06082 -0.24771 -0.31766 28 Au -0.05115 -0.23211 -0.21737 29 Au 0.09934 0.05979 0.16700 30 Au 0.07774 0.06182 -0.13353 31 Au -0.05200 0.00921 -0.03913 32 Au -0.30173 -0.34094 0.05678 33 Au 0.11795 0.03516 0.08289 34 Au 0.08268 0.13778 0.17989 35 Au -0.20971 -0.18865 0.07115 36 Au -0.16559 0.07431 -0.14375 37 Au -0.06415 -0.19377 -0.02207 38 C 4.95814 3.47127 3.63354 39 O -4.84848 -3.57603 -3.55285 Positions: 0 Au 11.0979 10.0250 10.0251 1 Au 7.1021 10.0214 10.0248 2 Au 9.0087 12.0265 10.0224 3 Au 9.1250 8.0562 10.0402 4 Au 9.0117 10.0153 12.0209 5 Au 9.1512 10.0130 8.0329 6 Au 9.0102 11.9079 14.1139 7 Au 9.1403 11.9995 5.9933 8 Au 9.0879 8.0193 14.0428 9 Au 9.1214 7.9527 5.9643 10 Au 13.2555 9.8578 12.0191 11 Au 13.1342 10.0225 8.0099 12 Au 5.1007 10.0271 12.0768 13 Au 5.1425 10.0342 7.9862 14 Au 11.0373 14.0206 10.0260 15 Au 11.1255 5.9943 9.9609 16 Au 7.0065 14.0869 9.9745 17 Au 7.2412 5.9529 10.0367 18 Au 9.0027 14.0696 12.1003 19 Au 9.0727 14.0225 7.9787 20 Au 9.1220 6.0147 11.9941 21 Au 9.1203 5.9547 7.9618 22 Au 11.1101 10.0413 13.9462 23 Au 11.1256 9.9624 5.9922 24 Au 7.0141 9.9569 14.0840 25 Au 7.1267 10.0430 5.9563 26 Au 13.1934 12.0833 9.9726 27 Au 13.1214 7.9957 10.0041 28 Au 5.1054 12.0866 10.0314 29 Au 5.1768 8.0042 9.9823 30 Au 11.1044 12.1575 12.1592 31 Au 11.2414 12.1237 7.9325 32 Au 11.2455 7.9333 12.1200 33 Au 11.2290 7.8641 7.8550 34 Au 6.9244 12.1490 12.1484 35 Au 6.9053 12.2677 7.7619 36 Au 6.8973 7.7585 12.2593 37 Au 7.0499 7.9249 7.8783 38 C 14.5087 11.5544 11.5547 39 O 15.4193 12.2049 12.2050 .------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | Au | | | Au Au | | | Au O | | | Au Au Au | | | Au AuAu Au Au C | | | AuAu Au Au Au | | | Au Au Au | | | Au | | | Au Au Au AuAu | | | AuAu Au Au Au | | | Au AuAu | | | Au | | | Au Au | | .--------------Au--------------------------------. | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / |/ / *------------------------------------------------* Unit Cell: Periodic Length Points Spacing ----------------------------------------- x-axis no 20.0000 112 0.1786 y-axis no 20.0000 112 0.1786 z-axis no 20.0000 112 0.1786 Using the PBE Exchange-Correlation Functional. Spin-Paired Calculation Au-setup: name : Gold id : b12133f335f6ca0d89c4b1ccaa844e9a Z : 79 valence: 11 core : 68 charge : 0.0 file : /home/camp/askhl/setups/Au.PBE.gz cutoffs: 1.32(comp), 2.33(filt), 2.81(core), lmax=2 valence states: energy radius 6s(1) -5.728 1.323 6p(0) -0.775 1.323 5d(10) -6.891 1.323 *s 21.484 1.323 *p 26.436 1.323 *d 20.321 1.323 C-setup: name : Carbon id : 4aa54d4b901d75f77cc0ea3eec22967b Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/camp/askhl/setups/C.PBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2) -13.751 0.635 2p(2) -5.284 0.635 *s 13.461 0.635 *p 21.927 0.635 *d 0.000 0.635 O-setup: name : Oxygen id : c7d727ddbf81696289a2bba6bb064aec Z : 8 valence: 6 core : 2 charge : 0.0 file : /home/camp/askhl/setups/O.PBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -23.961 0.741 2p(4) -9.029 0.741 *s 3.251 0.741 *p 18.182 0.741 *d 0.000 0.741 Total Charge: 0.000000 Fermi Temperature: 0.010000 Mode: lcao Eigen Solver: lcao (direct) Diagonalizer: Lapack Inverse Cholesky: Lapack Poisson Solver: GaussSeidel (Mehrstellen finite-difference stencil) Interpolation: 6th Order Reference Energy: -19633809.731714 Gamma Point Calculation Using Domain Decomposition: 2 x 2 x 1 1 k-point in the Irreducible Part of the Brillouin Zone (total: 1) Linear Mixing Parameter: 0.1 Pulay Mixing with 5 Old Densities Damping of Long Wave Oscillations: 100 Convergence Criteria: Total Energy Change per Atom: 0.001 eV / atom Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 250 Bands to Converge: Occupied States Only Number of Valence Electrons: 428 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 07:43:02 -78.46303 4 5 iter: 2 07:43:24 -2.9 -78.44325 4 4 iter: 3 07:43:43 -3.2 -78.44048 2 2 iter: 4 07:44:04 -3.3 -78.43880 2 3 iter: 5 07:44:24 -3.5 -78.43857 2 3 iter: 6 07:44:43 -3.8 -78.43812 2 2 iter: 7 07:45:02 -4.0 -78.43830 2 2 iter: 8 07:45:22 -4.2 -78.43864 1 2 ------------------------------------ Converged After 8 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -19633809.73171) ------------------------- Kinetic: -486.24216 Potential: +462.19106 External: +0.00000 XC: -55.70621 Entropy (-ST): -0.00135 Local: +1.31934 ------------------------- Free Energy: -78.43931 Zero Kelvin: -78.43864 Fermi Level: -4.4196863242 Band Eigenvalues Occupancy 0 -25.85521 2.00000 1 -14.60968 2.00000 2 -13.00341 2.00000 3 -11.82066 2.00000 4 -11.79052 2.00000 5 -11.74263 2.00000 6 -11.20829 2.00000 7 -11.08923 2.00000 8 -11.03284 2.00000 9 -10.98614 2.00000 10 -10.95593 2.00000 11 -10.85491 2.00000 12 -10.81740 2.00000 13 -10.78097 2.00000 14 -10.72803 2.00000 15 -10.69705 2.00000 16 -10.66997 2.00000 17 -10.55224 2.00000 18 -10.51907 2.00000 19 -10.50059 2.00000 20 -10.45666 2.00000 21 -10.38794 2.00000 22 -10.32155 2.00000 23 -10.29249 2.00000 24 -10.22879 2.00000 25 -10.21676 2.00000 26 -10.14613 2.00000 27 -10.11157 2.00000 28 -10.07460 2.00000 29 -10.05752 2.00000 30 -10.01198 2.00000 31 -10.00161 2.00000 32 -9.98841 2.00000 33 -9.98521 2.00000 34 -9.95202 2.00000 35 -9.93141 2.00000 36 -9.92185 2.00000 37 -9.92004 2.00000 38 -9.91361 2.00000 39 -9.90372 2.00000 40 -9.88825 2.00000 41 -9.84650 2.00000 42 -9.81043 2.00000 43 -9.80348 2.00000 44 -9.76098 2.00000 45 -9.73373 2.00000 46 -9.66385 2.00000 47 -9.61458 2.00000 48 -9.56506 2.00000 49 -9.52918 2.00000 50 -9.52232 2.00000 51 -9.48624 2.00000 52 -9.46551 2.00000 53 -9.42236 2.00000 54 -9.39988 2.00000 55 -9.31897 2.00000 56 -9.28729 2.00000 57 -9.27997 2.00000 58 -9.26134 2.00000 59 -9.23782 2.00000 60 -9.22696 2.00000 61 -9.20850 2.00000 62 -9.20119 2.00000 63 -9.15870 2.00000 64 -9.15220 2.00000 65 -9.13658 2.00000 66 -9.13390 2.00000 67 -9.10479 2.00000 68 -9.10007 2.00000 69 -9.09173 2.00000 70 -9.08087 2.00000 71 -9.06241 2.00000 72 -9.03738 2.00000 73 -9.03508 2.00000 74 -9.01020 2.00000 75 -9.00271 2.00000 76 -8.96088 2.00000 77 -8.94549 2.00000 78 -8.91444 2.00000 79 -8.89486 2.00000 80 -8.85889 2.00000 81 -8.82127 2.00000 82 -8.81597 2.00000 83 -8.75953 2.00000 84 -8.72875 2.00000 85 -8.70141 2.00000 86 -8.69296 2.00000 87 -8.67740 2.00000 88 -8.64721 2.00000 89 -8.59423 2.00000 90 -8.58409 2.00000 91 -8.55668 2.00000 92 -8.55054 2.00000 93 -8.48724 2.00000 94 -8.44915 2.00000 95 -8.41861 2.00000 96 -8.40076 2.00000 97 -8.38976 2.00000 98 -8.38933 2.00000 99 -8.33695 2.00000 100 -8.33303 2.00000 101 -8.32607 2.00000 102 -8.30786 2.00000 103 -8.28744 2.00000 104 -8.27767 2.00000 105 -8.26723 2.00000 106 -8.25310 2.00000 107 -8.21477 2.00000 108 -8.19562 2.00000 109 -8.18016 2.00000 110 -8.17447 2.00000 111 -8.16376 2.00000 112 -8.14255 2.00000 113 -8.12426 2.00000 114 -8.11606 2.00000 115 -8.10627 2.00000 116 -8.09995 2.00000 117 -8.08467 2.00000 118 -8.06037 2.00000 119 -8.01990 2.00000 120 -7.98665 2.00000 121 -7.96905 2.00000 122 -7.95544 2.00000 123 -7.94191 2.00000 124 -7.91604 2.00000 125 -7.75701 2.00000 126 -7.66681 2.00000 127 -7.63802 2.00000 128 -7.63158 2.00000 129 -7.61889 2.00000 130 -7.60016 2.00000 131 -7.59062 2.00000 132 -7.56675 2.00000 133 -7.56541 2.00000 134 -7.53063 2.00000 135 -7.52395 2.00000 136 -7.48524 2.00000 137 -7.47307 2.00000 138 -7.46002 2.00000 139 -7.44630 2.00000 140 -7.43171 2.00000 141 -7.40287 2.00000 142 -7.37087 2.00000 143 -7.34623 2.00000 144 -7.32534 2.00000 145 -7.31914 2.00000 146 -7.31173 2.00000 147 -7.28793 2.00000 148 -7.27942 2.00000 149 -7.26917 2.00000 150 -7.25453 2.00000 151 -7.22434 2.00000 152 -7.20632 2.00000 153 -7.19837 2.00000 154 -7.18006 2.00000 155 -7.17294 2.00000 156 -7.15412 2.00000 157 -7.13760 2.00000 158 -7.08786 2.00000 159 -7.06870 2.00000 160 -7.06281 2.00000 161 -7.04217 2.00000 162 -7.03858 2.00000 163 -7.03162 2.00000 164 -7.01858 2.00000 165 -7.01490 2.00000 166 -6.99794 2.00000 167 -6.99137 2.00000 168 -6.98631 2.00000 169 -6.97979 2.00000 170 -6.97346 2.00000 171 -6.96508 2.00000 172 -6.96126 2.00000 173 -6.95500 2.00000 174 -6.94815 2.00000 175 -6.94373 2.00000 176 -6.93162 2.00000 177 -6.92761 2.00000 178 -6.92396 2.00000 179 -6.91352 2.00000 180 -6.90856 2.00000 181 -6.89686 2.00000 182 -6.88721 2.00000 183 -6.88359 2.00000 184 -6.87345 2.00000 185 -6.86111 2.00000 186 -6.84261 2.00000 187 -6.82674 2.00000 188 -6.80094 2.00000 189 -6.77335 2.00000 190 -6.70830 2.00000 191 -6.67853 2.00000 192 -6.67241 2.00000 193 -6.64324 2.00000 194 -6.62220 2.00000 195 -6.61157 2.00000 196 -6.59486 2.00000 197 -6.56512 2.00000 198 -6.54338 2.00000 199 -6.50202 2.00000 200 -6.48690 2.00000 201 -6.41146 2.00000 202 -6.40400 2.00000 203 -6.39578 2.00000 204 -6.33080 2.00000 205 -5.98409 2.00000 206 -5.92399 2.00000 207 -5.77437 2.00000 208 -5.75646 2.00000 209 -5.73703 2.00000 210 -5.58652 2.00000 211 -5.14280 2.00000 212 -4.58740 2.00000 213 -4.47195 1.98931 214 -4.36712 0.01037 215 -4.33227 0.00032 216 -4.15738 0.00000 217 -4.06155 0.00000 218 -3.99028 0.00000 219 -3.80378 0.00000 220 -3.73698 0.00000 221 -3.62352 0.00000 222 -3.54699 0.00000 223 -3.01520 0.00000 224 -2.97614 0.00000 225 -2.42412 0.00000 226 -2.36651 0.00000 227 -2.25047 0.00000 228 -2.15853 0.00000 229 -1.96416 0.00000 230 -1.85634 0.00000 231 -1.59186 0.00000 232 -1.36201 0.00000 233 -1.13708 0.00000 234 -1.08359 0.00000 235 -0.58912 0.00000 236 -0.52790 0.00000 237 -0.31396 0.00000 238 -0.26390 0.00000 239 0.48371 0.00000 240 0.54023 0.00000 241 0.74305 0.00000 242 0.78041 0.00000 243 1.00279 0.00000 244 1.09653 0.00000 245 1.16597 0.00000 246 1.22005 0.00000 247 1.24280 0.00000 248 1.49341 0.00000 249 1.69805 0.00000 Total Charge: 0.000000 electrons Dipole Moment: [-0.62162008 -0.15262015 -0.18845963] Forces in eV/Ang: 0 Au 0.01442 0.16561 0.10353 1 Au -0.17775 0.17227 -0.04197 2 Au 0.11850 0.14060 0.09208 3 Au 0.12567 -0.28121 -0.33592 4 Au 0.07277 0.08444 0.02362 5 Au -0.15693 -0.02162 -0.21864 6 Au -0.06836 0.39992 -0.06603 7 Au -0.02557 0.09035 -0.04739 8 Au 0.05251 -0.04103 -0.12977 9 Au -0.08882 0.12943 -0.04876 10 Au 0.12346 0.63109 0.29657 11 Au -0.02246 -0.13817 -0.05412 12 Au -0.09703 -0.24244 -0.26250 13 Au 0.12763 0.11792 0.26276 14 Au -0.11200 -0.28705 0.15065 15 Au -0.12185 0.00406 0.15661 16 Au 0.28527 0.16499 0.09593 17 Au -0.53588 0.04709 -0.23625 18 Au -0.09142 -0.19334 -0.15160 19 Au 0.01752 -0.02659 0.06063 20 Au 0.32817 -0.08530 0.51000 21 Au 0.02109 0.10093 -0.00567 22 Au 0.08351 -0.10852 -0.00355 23 Au 0.01310 0.17169 -0.05371 24 Au -0.11653 -0.04791 0.16911 25 Au 0.17504 0.01759 0.03767 26 Au -0.11777 0.08920 0.09312 27 Au 0.05098 -0.27339 -0.40647 28 Au -0.14606 -0.31757 -0.24566 29 Au 0.13841 0.07327 0.19561 30 Au 0.21707 0.01577 -0.25949 31 Au -0.05478 0.06789 -0.01880 32 Au -0.15380 -0.29069 0.04178 33 Au 0.18496 0.04320 0.14237 34 Au 0.25467 0.13941 0.23046 35 Au -0.15706 -0.20678 0.00747 36 Au -0.18732 0.04629 -0.15791 37 Au -0.07100 -0.27419 -0.01954 38 C 4.63755 3.14761 3.30473 39 O -4.46621 -3.27829 -3.24885 Forces in eV/Ang: 0 Au 0.01442 0.16561 0.10353 1 Au -0.17775 0.17227 -0.04197 2 Au 0.11850 0.14060 0.09208 3 Au 0.12567 -0.28121 -0.33592 4 Au 0.07277 0.08444 0.02362 5 Au -0.15693 -0.02162 -0.21864 6 Au -0.06836 0.39992 -0.06603 7 Au -0.02557 0.09035 -0.04739 8 Au 0.05251 -0.04103 -0.12977 9 Au -0.08882 0.12943 -0.04876 10 Au 0.12346 0.63109 0.29657 11 Au -0.02246 -0.13817 -0.05412 12 Au -0.09703 -0.24244 -0.26250 13 Au 0.12763 0.11792 0.26276 14 Au -0.11200 -0.28705 0.15065 15 Au -0.12185 0.00406 0.15661 16 Au 0.28527 0.16499 0.09593 17 Au -0.53588 0.04709 -0.23625 18 Au -0.09142 -0.19334 -0.15160 19 Au 0.01752 -0.02659 0.06063 20 Au 0.32817 -0.08530 0.51000 21 Au 0.02109 0.10093 -0.00567 22 Au 0.08351 -0.10852 -0.00355 23 Au 0.01310 0.17169 -0.05371 24 Au -0.11653 -0.04791 0.16911 25 Au 0.17504 0.01759 0.03767 26 Au -0.11777 0.08920 0.09312 27 Au 0.05098 -0.27339 -0.40647 28 Au -0.14606 -0.31757 -0.24566 29 Au 0.13841 0.07327 0.19561 30 Au 0.21707 0.01577 -0.25949 31 Au -0.05478 0.06789 -0.01880 32 Au -0.15380 -0.29069 0.04178 33 Au 0.18496 0.04320 0.14237 34 Au 0.25467 0.13941 0.23046 35 Au -0.15706 -0.20678 0.00747 36 Au -0.18732 0.04629 -0.15791 37 Au -0.07100 -0.27419 -0.01954 38 C 4.63755 3.14761 3.30473 39 O -4.46621 -3.27829 -3.24885 Positions: 0 Au 11.0897 10.0407 10.0421 1 Au 7.1151 10.0387 10.0334 2 Au 9.0106 12.0301 10.0228 3 Au 9.1175 8.0486 10.0376 4 Au 9.0062 10.0198 12.0256 5 Au 9.1360 10.0199 8.0310 6 Au 8.9868 11.9388 14.1039 7 Au 9.1174 11.9987 5.9822 8 Au 9.0752 8.0189 14.0450 9 Au 9.1220 7.9583 5.9615 10 Au 13.2288 9.8856 12.0298 11 Au 13.1246 10.0294 8.0180 12 Au 5.0972 10.0151 12.0666 13 Au 5.1570 10.0298 7.9930 14 Au 11.0261 14.0082 10.0354 15 Au 11.1415 5.9809 9.9722 16 Au 7.0344 14.0938 9.9755 17 Au 7.2304 5.9742 10.0045 18 Au 8.9884 14.0711 12.0918 19 Au 9.0687 14.0278 7.9828 20 Au 9.1250 5.9933 12.0278 21 Au 9.1297 5.9606 7.9548 22 Au 11.0775 10.0463 13.9565 23 Au 11.1371 9.9649 5.9839 24 Au 7.0100 9.9609 14.0894 25 Au 7.1390 10.0299 5.9747 26 Au 13.1860 12.0777 9.9755 27 Au 13.1191 8.0035 9.9938 28 Au 5.1004 12.0748 10.0191 29 Au 5.1921 8.0187 9.9894 30 Au 11.1376 12.1463 12.1416 31 Au 11.2305 12.1324 7.9302 32 Au 11.2582 7.9360 12.1192 33 Au 11.2241 7.8792 7.8783 34 Au 6.9514 12.1353 12.1342 35 Au 6.9022 12.2675 7.7467 36 Au 6.8943 7.7408 12.2532 37 Au 7.0362 7.8996 7.8664 38 C 14.4931 11.5802 11.5809 39 O 15.3907 12.2247 12.2247 .------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | Au | | | Au Au | | | Au O | | | Au Au Au | | | Au AuAu Au Au C | | | AuAu Au Au Au | | | Au Au Au | | | Au | | | Au Au Au AuAu | | | AuAu Au Au Au | | | Au AuAu | | | Au | | | Au Au | | .--------------Au--------------------------------. | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / |/ / *------------------------------------------------* Unit Cell: Periodic Length Points Spacing ----------------------------------------- x-axis no 20.0000 112 0.1786 y-axis no 20.0000 112 0.1786 z-axis no 20.0000 112 0.1786 Using the PBE Exchange-Correlation Functional. Spin-Paired Calculation Au-setup: name : Gold id : b12133f335f6ca0d89c4b1ccaa844e9a Z : 79 valence: 11 core : 68 charge : 0.0 file : /home/camp/askhl/setups/Au.PBE.gz cutoffs: 1.32(comp), 2.33(filt), 2.81(core), lmax=2 valence states: energy radius 6s(1) -5.728 1.323 6p(0) -0.775 1.323 5d(10) -6.891 1.323 *s 21.484 1.323 *p 26.436 1.323 *d 20.321 1.323 C-setup: name : Carbon id : 4aa54d4b901d75f77cc0ea3eec22967b Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/camp/askhl/setups/C.PBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2) -13.751 0.635 2p(2) -5.284 0.635 *s 13.461 0.635 *p 21.927 0.635 *d 0.000 0.635 O-setup: name : Oxygen id : c7d727ddbf81696289a2bba6bb064aec Z : 8 valence: 6 core : 2 charge : 0.0 file : /home/camp/askhl/setups/O.PBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -23.961 0.741 2p(4) -9.029 0.741 *s 3.251 0.741 *p 18.182 0.741 *d 0.000 0.741 Total Charge: 0.000000 Fermi Temperature: 0.010000 Mode: lcao Eigen Solver: lcao (direct) Diagonalizer: Lapack Inverse Cholesky: Lapack Poisson Solver: GaussSeidel (Mehrstellen finite-difference stencil) Interpolation: 6th Order Reference Energy: -19633809.731714 Gamma Point Calculation Using Domain Decomposition: 2 x 2 x 1 1 k-point in the Irreducible Part of the Brillouin Zone (total: 1) Linear Mixing Parameter: 0.1 Pulay Mixing with 5 Old Densities Damping of Long Wave Oscillations: 100 Convergence Criteria: Total Energy Change per Atom: 0.001 eV / atom Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 250 Bands to Converge: Occupied States Only Number of Valence Electrons: 428 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 07:46:15 -78.65984 3 5 iter: 2 07:46:37 -2.7 -78.61907 4 4 iter: 3 07:46:57 -3.1 -78.61717 2 3 iter: 4 07:47:18 -3.2 -78.61574 2 3 iter: 5 07:47:39 -3.4 -78.61550 2 3 iter: 6 07:47:58 -3.7 -78.61357 2 2 iter: 7 07:48:17 -4.0 -78.61430 2 2 iter: 8 07:48:36 -4.1 -78.61507 2 2 ------------------------------------ Converged After 8 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -19633809.73171) ------------------------- Kinetic: -485.27465 Potential: +461.40524 External: +0.00000 XC: -56.06888 Entropy (-ST): -0.00076 Local: +1.32359 ------------------------- Free Energy: -78.61545 Zero Kelvin: -78.61507 Fermi Level: -4.41036973638 Band Eigenvalues Occupancy 0 -26.12559 2.00000 1 -14.62629 2.00000 2 -13.00409 2.00000 3 -11.82355 2.00000 4 -11.78054 2.00000 5 -11.76252 2.00000 6 -11.29513 2.00000 7 -11.10953 2.00000 8 -11.03905 2.00000 9 -10.99209 2.00000 10 -10.95066 2.00000 11 -10.87644 2.00000 12 -10.81068 2.00000 13 -10.76540 2.00000 14 -10.71175 2.00000 15 -10.69989 2.00000 16 -10.68261 2.00000 17 -10.56259 2.00000 18 -10.52817 2.00000 19 -10.49953 2.00000 20 -10.45444 2.00000 21 -10.40618 2.00000 22 -10.32889 2.00000 23 -10.29777 2.00000 24 -10.25069 2.00000 25 -10.21762 2.00000 26 -10.14511 2.00000 27 -10.13436 2.00000 28 -10.07208 2.00000 29 -10.04291 2.00000 30 -10.01963 2.00000 31 -10.01187 2.00000 32 -9.98926 2.00000 33 -9.97783 2.00000 34 -9.97118 2.00000 35 -9.93734 2.00000 36 -9.93413 2.00000 37 -9.92225 2.00000 38 -9.91714 2.00000 39 -9.89832 2.00000 40 -9.88781 2.00000 41 -9.86496 2.00000 42 -9.82021 2.00000 43 -9.80097 2.00000 44 -9.75655 2.00000 45 -9.73707 2.00000 46 -9.67185 2.00000 47 -9.61664 2.00000 48 -9.55925 2.00000 49 -9.52489 2.00000 50 -9.50697 2.00000 51 -9.49916 2.00000 52 -9.48272 2.00000 53 -9.44225 2.00000 54 -9.38830 2.00000 55 -9.31353 2.00000 56 -9.28512 2.00000 57 -9.27239 2.00000 58 -9.26025 2.00000 59 -9.23365 2.00000 60 -9.21919 2.00000 61 -9.20407 2.00000 62 -9.18389 2.00000 63 -9.16883 2.00000 64 -9.14926 2.00000 65 -9.13685 2.00000 66 -9.11423 2.00000 67 -9.11305 2.00000 68 -9.10136 2.00000 69 -9.08784 2.00000 70 -9.08771 2.00000 71 -9.06408 2.00000 72 -9.03186 2.00000 73 -9.02650 2.00000 74 -9.01165 2.00000 75 -9.00398 2.00000 76 -8.96515 2.00000 77 -8.95004 2.00000 78 -8.91758 2.00000 79 -8.89932 2.00000 80 -8.85839 2.00000 81 -8.82916 2.00000 82 -8.78956 2.00000 83 -8.75989 2.00000 84 -8.74078 2.00000 85 -8.70846 2.00000 86 -8.69858 2.00000 87 -8.68528 2.00000 88 -8.65796 2.00000 89 -8.59061 2.00000 90 -8.58705 2.00000 91 -8.55491 2.00000 92 -8.54636 2.00000 93 -8.48632 2.00000 94 -8.44917 2.00000 95 -8.42575 2.00000 96 -8.40915 2.00000 97 -8.38264 2.00000 98 -8.37732 2.00000 99 -8.34378 2.00000 100 -8.32785 2.00000 101 -8.31816 2.00000 102 -8.29994 2.00000 103 -8.28884 2.00000 104 -8.27676 2.00000 105 -8.26868 2.00000 106 -8.24439 2.00000 107 -8.21199 2.00000 108 -8.20075 2.00000 109 -8.18608 2.00000 110 -8.17425 2.00000 111 -8.16066 2.00000 112 -8.15338 2.00000 113 -8.12488 2.00000 114 -8.11739 2.00000 115 -8.10505 2.00000 116 -8.09318 2.00000 117 -8.08467 2.00000 118 -8.05893 2.00000 119 -8.01548 2.00000 120 -7.98674 2.00000 121 -7.96738 2.00000 122 -7.95597 2.00000 123 -7.93487 2.00000 124 -7.92271 2.00000 125 -7.72862 2.00000 126 -7.65693 2.00000 127 -7.63155 2.00000 128 -7.62992 2.00000 129 -7.61121 2.00000 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-0.16485 -0.17865 13 Au 0.08050 0.09590 0.22369 14 Au -0.06161 -0.14806 0.09428 15 Au -0.23821 0.08768 0.17138 16 Au 0.05229 0.05959 0.05505 17 Au -0.34432 -0.08731 0.03230 18 Au 0.08798 -0.14780 -0.05948 19 Au 0.04431 -0.04635 -0.02679 20 Au 0.21900 0.06103 0.17666 21 Au 0.07400 0.06823 0.01721 22 Au 0.06721 -0.09291 0.00356 23 Au -0.10055 0.19002 0.05345 24 Au -0.14326 -0.09085 0.09112 25 Au 0.04899 -0.01214 -0.10347 26 Au -0.03790 0.16534 0.02740 27 Au 0.08322 -0.21262 -0.26487 28 Au -0.00310 -0.16561 -0.17396 29 Au 0.04335 0.04856 0.15019 30 Au -0.02673 0.08776 -0.02556 31 Au -0.06431 -0.02432 -0.06683 32 Au -0.32486 -0.31882 0.05011 33 Au 0.09708 0.05494 0.05984 34 Au -0.06868 0.13090 0.17486 35 Au -0.18796 -0.11144 0.11724 36 Au -0.11683 0.10019 -0.06944 37 Au -0.04125 -0.17670 -0.04530 38 C 4.17687 2.89708 3.04876 39 O -4.03200 -2.96417 -2.93997 Forces in eV/Ang: 0 Au -0.09944 0.01868 -0.05157 1 Au -0.25665 0.02197 -0.13705 2 Au 0.17384 0.12680 0.02183 3 Au 0.25577 -0.24330 -0.19717 4 Au 0.15746 -0.03810 0.05169 5 Au 0.04078 -0.08123 -0.15476 6 Au 0.10223 0.35807 -0.05571 7 Au 0.13185 0.11448 -0.01902 8 Au 0.06985 -0.05840 -0.17105 9 Au -0.01487 0.12042 -0.01396 10 Au 0.18555 0.51318 0.25768 11 Au -0.01261 -0.12212 -0.10923 12 Au -0.02469 -0.16485 -0.17865 13 Au 0.08050 0.09590 0.22369 14 Au -0.06161 -0.14806 0.09428 15 Au -0.23821 0.08768 0.17138 16 Au 0.05229 0.05959 0.05505 17 Au -0.34432 -0.08731 0.03230 18 Au 0.08798 -0.14780 -0.05948 19 Au 0.04431 -0.04635 -0.02679 20 Au 0.21900 0.06103 0.17666 21 Au 0.07400 0.06823 0.01721 22 Au 0.06721 -0.09291 0.00356 23 Au -0.10055 0.19002 0.05345 24 Au -0.14326 -0.09085 0.09112 25 Au 0.04899 -0.01214 -0.10347 26 Au -0.03790 0.16534 0.02740 27 Au 0.08322 -0.21262 -0.26487 28 Au -0.00310 -0.16561 -0.17396 29 Au 0.04335 0.04856 0.15019 30 Au -0.02673 0.08776 -0.02556 31 Au -0.06431 -0.02432 -0.06683 32 Au -0.32486 -0.31882 0.05011 33 Au 0.09708 0.05494 0.05984 34 Au -0.06868 0.13090 0.17486 35 Au -0.18796 -0.11144 0.11724 36 Au -0.11683 0.10019 -0.06944 37 Au -0.04125 -0.17670 -0.04530 38 C 4.17687 2.89708 3.04876 39 O -4.03200 -2.96417 -2.93997 Positions: 0 Au 11.0856 10.0432 10.0450 1 Au 7.1256 10.0468 10.0348 2 Au 9.0105 12.0312 10.0193 3 Au 9.1134 8.0430 10.0343 4 Au 9.0030 10.0187 12.0259 5 Au 9.1261 10.0258 8.0292 6 Au 8.9772 11.9551 14.0992 7 Au 9.1061 12.0060 5.9759 8 Au 9.0645 8.0190 14.0455 9 Au 9.1269 7.9691 5.9613 10 Au 13.2097 9.9118 12.0431 11 Au 13.1251 10.0324 8.0269 12 Au 5.0927 10.0027 12.0560 13 Au 5.1691 10.0213 7.9991 14 Au 11.0145 13.9999 10.0411 15 Au 11.1454 5.9757 9.9877 16 Au 7.0477 14.1031 9.9797 17 Au 7.2188 5.9775 9.9960 18 Au 8.9799 14.0682 12.0842 19 Au 9.0606 14.0309 7.9856 20 Au 9.1269 5.9897 12.0457 21 Au 9.1392 5.9662 7.9592 22 Au 11.0610 10.0467 13.9602 23 Au 11.1414 9.9772 5.9804 24 Au 7.0035 9.9661 14.0997 25 Au 7.1492 10.0286 5.9799 26 Au 13.1748 12.0787 9.9800 27 Au 13.1218 8.0073 9.9883 28 Au 5.0947 12.0637 10.0071 29 Au 5.2038 8.0248 9.9879 30 Au 11.1498 12.1452 12.1349 31 Au 11.2256 12.1382 7.9332 32 Au 11.2628 7.9376 12.1199 33 Au 11.2272 7.8880 7.8914 34 Au 6.9491 12.1385 12.1396 35 Au 6.8977 12.2632 7.7424 36 Au 6.8888 7.7363 12.2467 37 Au 7.0290 7.8830 7.8596 38 C 14.4773 11.6061 11.6070 39 O 15.3623 12.2446 12.2447 .------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | Au | | | Au Au | | | Au O | | | Au Au Au | | | Au AuAu Au Au C | | | AuAu Au Au Au | | | Au Au Au | | | Au | | | Au Au Au AuAu | | | AuAu Au Au Au | | | Au AuAu | | | Au | | | Au Au | | .--------------Au--------------------------------. | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / |/ / *------------------------------------------------* Unit Cell: Periodic Length Points Spacing ----------------------------------------- x-axis no 20.0000 112 0.1786 y-axis no 20.0000 112 0.1786 z-axis no 20.0000 112 0.1786 Using the PBE Exchange-Correlation Functional. Spin-Paired Calculation Au-setup: name : Gold id : b12133f335f6ca0d89c4b1ccaa844e9a Z : 79 valence: 11 core : 68 charge : 0.0 file : /home/camp/askhl/setups/Au.PBE.gz cutoffs: 1.32(comp), 2.33(filt), 2.81(core), lmax=2 valence states: energy radius 6s(1) -5.728 1.323 6p(0) -0.775 1.323 5d(10) -6.891 1.323 *s 21.484 1.323 *p 26.436 1.323 *d 20.321 1.323 C-setup: name : Carbon id : 4aa54d4b901d75f77cc0ea3eec22967b Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/camp/askhl/setups/C.PBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2) -13.751 0.635 2p(2) -5.284 0.635 *s 13.461 0.635 *p 21.927 0.635 *d 0.000 0.635 O-setup: name : Oxygen id : c7d727ddbf81696289a2bba6bb064aec Z : 8 valence: 6 core : 2 charge : 0.0 file : /home/camp/askhl/setups/O.PBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -23.961 0.741 2p(4) -9.029 0.741 *s 3.251 0.741 *p 18.182 0.741 *d 0.000 0.741 Total Charge: 0.000000 Fermi Temperature: 0.010000 Mode: lcao Eigen Solver: lcao (direct) Diagonalizer: Lapack Inverse Cholesky: Lapack Poisson Solver: GaussSeidel (Mehrstellen finite-difference stencil) Interpolation: 6th Order Reference Energy: -19633809.731714 Gamma Point Calculation Using Domain Decomposition: 2 x 2 x 1 1 k-point in the Irreducible Part of the Brillouin Zone (total: 1) Linear Mixing Parameter: 0.1 Pulay Mixing with 5 Old Densities Damping of Long Wave Oscillations: 100 Convergence Criteria: Total Energy Change per Atom: 0.001 eV / atom Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 250 Bands to Converge: Occupied States Only Number of Valence Electrons: 428 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 07:49:29 -78.75431 3 5 iter: 2 07:49:51 -2.8 -78.72616 4 4 iter: 3 07:50:10 -3.3 -78.72465 2 2 iter: 4 07:50:29 -3.4 -78.72378 2 2 iter: 5 07:50:50 -3.6 -78.72416 2 3 iter: 6 07:51:09 -3.8 -78.72280 2 2 iter: 7 07:51:28 -4.0 -78.72389 2 2 iter: 8 07:51:47 -4.3 -78.72411 1 2 ------------------------------------ Converged After 8 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -19633809.73171) ------------------------- Kinetic: -483.90916 Potential: +460.22577 External: +0.00000 XC: -56.36917 Entropy (-ST): -0.00070 Local: +1.32879 ------------------------- Free Energy: -78.72446 Zero Kelvin: -78.72411 Fermi Level: -4.39942309352 Band Eigenvalues Occupancy 0 -26.39953 2.00000 1 -14.63978 2.00000 2 -13.00034 2.00000 3 -11.81834 2.00000 4 -11.78674 2.00000 5 -11.76441 2.00000 6 -11.37875 2.00000 7 -11.14148 2.00000 8 -11.04005 2.00000 9 -10.99169 2.00000 10 -10.95006 2.00000 11 -10.87660 2.00000 12 -10.80389 2.00000 13 -10.75621 2.00000 14 -10.71616 2.00000 15 -10.68959 2.00000 16 -10.68498 2.00000 17 -10.57042 2.00000 18 -10.52984 2.00000 19 -10.49851 2.00000 20 -10.45842 2.00000 21 -10.43639 2.00000 22 -10.33080 2.00000 23 -10.30048 2.00000 24 -10.27240 2.00000 25 -10.21808 2.00000 26 -10.14373 2.00000 27 -10.13462 2.00000 28 -10.07390 2.00000 29 -10.04380 2.00000 30 -10.02388 2.00000 31 -10.01008 2.00000 32 -9.98936 2.00000 33 -9.98560 2.00000 34 -9.97811 2.00000 35 -9.93618 2.00000 36 -9.93113 2.00000 37 -9.91217 2.00000 38 -9.90696 2.00000 39 -9.90140 2.00000 40 -9.88747 2.00000 41 -9.86891 2.00000 42 -9.83041 2.00000 43 -9.80606 2.00000 44 -9.76010 2.00000 45 -9.73032 2.00000 46 -9.67302 2.00000 47 -9.63312 2.00000 48 -9.55551 2.00000 49 -9.53190 2.00000 50 -9.50423 2.00000 51 -9.49720 2.00000 52 -9.48880 2.00000 53 -9.45769 2.00000 54 -9.37481 2.00000 55 -9.30806 2.00000 56 -9.28586 2.00000 57 -9.27874 2.00000 58 -9.25388 2.00000 59 -9.23092 2.00000 60 -9.21321 2.00000 61 -9.19583 2.00000 62 -9.17239 2.00000 63 -9.16687 2.00000 64 -9.15071 2.00000 65 -9.13744 2.00000 66 -9.11967 2.00000 67 -9.11256 2.00000 68 -9.09722 2.00000 69 -9.08881 2.00000 70 -9.08576 2.00000 71 -9.05727 2.00000 72 -9.02699 2.00000 73 -9.01956 2.00000 74 -9.01168 2.00000 75 -8.99929 2.00000 76 -8.95949 2.00000 77 -8.95118 2.00000 78 -8.91619 2.00000 79 -8.89662 2.00000 80 -8.85594 2.00000 81 -8.83411 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2.00000 178 -6.91683 2.00000 179 -6.90754 2.00000 180 -6.90121 2.00000 181 -6.88466 2.00000 182 -6.88012 2.00000 183 -6.87656 2.00000 184 -6.87092 2.00000 185 -6.85611 2.00000 186 -6.83215 2.00000 187 -6.82138 2.00000 188 -6.79359 2.00000 189 -6.76331 2.00000 190 -6.70007 2.00000 191 -6.66968 2.00000 192 -6.65355 2.00000 193 -6.63349 2.00000 194 -6.60079 2.00000 195 -6.59865 2.00000 196 -6.58951 2.00000 197 -6.56850 2.00000 198 -6.54844 2.00000 199 -6.49488 2.00000 200 -6.47445 2.00000 201 -6.39418 2.00000 202 -6.39010 2.00000 203 -6.37638 2.00000 204 -6.32030 2.00000 205 -5.98372 2.00000 206 -5.92240 2.00000 207 -5.75370 2.00000 208 -5.74525 2.00000 209 -5.73542 2.00000 210 -5.57632 2.00000 211 -5.14269 2.00000 212 -4.57146 2.00000 213 -4.45942 1.99506 214 -4.33918 0.00483 215 -4.30191 0.00012 216 -4.15267 0.00000 217 -4.05349 0.00000 218 -3.99551 0.00000 219 -3.80001 0.00000 220 -3.70505 0.00000 221 -3.61449 0.00000 222 -3.54230 0.00000 223 -2.99054 0.00000 224 -2.95855 0.00000 225 -2.41616 0.00000 226 -2.33224 0.00000 227 -2.21721 0.00000 228 -2.15580 0.00000 229 -1.93964 0.00000 230 -1.86314 0.00000 231 -1.57613 0.00000 232 -1.33740 0.00000 233 -1.13326 0.00000 234 -1.07952 0.00000 235 -0.58470 0.00000 236 -0.50975 0.00000 237 -0.29304 0.00000 238 -0.25621 0.00000 239 0.47844 0.00000 240 0.54230 0.00000 241 0.75027 0.00000 242 0.79473 0.00000 243 1.00478 0.00000 244 1.10981 0.00000 245 1.15511 0.00000 246 1.23467 0.00000 247 1.25780 0.00000 248 1.52658 0.00000 249 1.67841 0.00000 Total Charge: -0.000000 electrons Dipole Moment: [-0.5191971 -0.13017045 -0.1512149 ] Forces in eV/Ang: 0 Au -0.15289 -0.04140 -0.09085 1 Au -0.33233 -0.00519 -0.11103 2 Au 0.15648 0.11170 0.04225 3 Au 0.29271 -0.22451 -0.13944 4 Au 0.15896 -0.04039 0.09534 5 Au 0.16090 -0.12025 -0.14315 6 Au 0.14986 0.30427 -0.06618 7 Au 0.20141 0.13689 -0.00190 8 Au 0.06385 -0.05464 -0.17250 9 Au 0.01537 0.08470 0.02392 10 Au 0.20352 0.37135 0.20217 11 Au -0.01677 -0.08959 -0.16278 12 Au 0.04279 -0.08239 -0.11301 13 Au 0.02793 0.10483 0.15919 14 Au -0.02018 -0.03561 0.05890 15 Au -0.23527 0.12111 0.15323 16 Au -0.08426 -0.02960 0.03573 17 Au -0.21976 -0.14089 0.12513 18 Au 0.14214 -0.11572 0.00297 19 Au 0.06449 -0.04359 -0.08217 20 Au 0.14517 0.08870 0.05427 21 Au 0.06915 0.06134 0.01280 22 Au 0.04947 -0.06289 0.01125 23 Au -0.11777 0.17912 0.12496 24 Au -0.13702 -0.10203 -0.00937 25 Au -0.02308 -0.04727 -0.15277 26 Au 0.03071 0.18686 0.01555 27 Au 0.09620 -0.17639 -0.12865 28 Au 0.09071 -0.07630 -0.10308 29 Au -0.03787 0.00772 0.13884 30 Au -0.14290 0.08710 0.10152 31 Au -0.07765 -0.07445 -0.12931 32 Au -0.35332 -0.30540 0.03642 33 Au 0.03459 0.06848 0.00090 34 Au -0.17754 0.06458 0.09003 35 Au -0.18500 -0.04070 0.15918 36 Au -0.05367 0.11705 0.00303 37 Au 0.01722 -0.13536 -0.10514 38 C 3.73231 2.56048 2.66150 39 O -3.53705 -2.61642 -2.60282 Forces in eV/Ang: 0 Au -0.15289 -0.04140 -0.09085 1 Au -0.33233 -0.00519 -0.11103 2 Au 0.15648 0.11170 0.04225 3 Au 0.29271 -0.22451 -0.13944 4 Au 0.15896 -0.04039 0.09534 5 Au 0.16090 -0.12025 -0.14315 6 Au 0.14986 0.30427 -0.06618 7 Au 0.20141 0.13689 -0.00190 8 Au 0.06385 -0.05464 -0.17250 9 Au 0.01537 0.08470 0.02392 10 Au 0.20352 0.37135 0.20217 11 Au -0.01677 -0.08959 -0.16278 12 Au 0.04279 -0.08239 -0.11301 13 Au 0.02793 0.10483 0.15919 14 Au -0.02018 -0.03561 0.05890 15 Au -0.23527 0.12111 0.15323 16 Au -0.08426 -0.02960 0.03573 17 Au -0.21976 -0.14089 0.12513 18 Au 0.14214 -0.11572 0.00297 19 Au 0.06449 -0.04359 -0.08217 20 Au 0.14517 0.08870 0.05427 21 Au 0.06915 0.06134 0.01280 22 Au 0.04947 -0.06289 0.01125 23 Au -0.11777 0.17912 0.12496 24 Au -0.13702 -0.10203 -0.00937 25 Au -0.02308 -0.04727 -0.15277 26 Au 0.03071 0.18686 0.01555 27 Au 0.09620 -0.17639 -0.12865 28 Au 0.09071 -0.07630 -0.10308 29 Au -0.03787 0.00772 0.13884 30 Au -0.14290 0.08710 0.10152 31 Au -0.07765 -0.07445 -0.12931 32 Au -0.35332 -0.30540 0.03642 33 Au 0.03459 0.06848 0.00090 34 Au -0.17754 0.06458 0.09003 35 Au -0.18500 -0.04070 0.15918 36 Au -0.05367 0.11705 0.00303 37 Au 0.01722 -0.13536 -0.10514 38 C 3.73231 2.56048 2.66150 39 O -3.53705 -2.61642 -2.60282 Positions: 0 Au 11.0880 10.0327 10.0333 1 Au 7.1213 10.0573 10.0393 2 Au 9.0212 12.0307 10.0143 3 Au 9.1214 8.0330 10.0205 4 Au 9.0133 10.0131 12.0215 5 Au 9.1271 10.0255 8.0225 6 Au 8.9985 11.9446 14.1028 7 Au 9.1147 12.0142 5.9745 8 Au 9.0738 8.0189 14.0418 9 Au 9.1243 7.9710 5.9632 10 Au 13.2270 9.9162 12.0396 11 Au 13.1293 10.0205 8.0165 12 Au 5.0910 9.9994 12.0527 13 Au 5.1702 10.0252 8.0057 14 Au 11.0137 13.9978 10.0415 15 Au 11.1367 5.9780 9.9918 16 Au 7.0543 14.1077 9.9862 17 Au 7.2016 5.9690 10.0034 18 Au 8.9918 14.0560 12.0824 19 Au 9.0645 14.0271 7.9791 20 Au 9.1336 6.0104 12.0444 21 Au 9.1351 5.9705 7.9639 22 Au 11.0828 10.0392 13.9538 23 Au 11.1388 9.9820 5.9824 24 Au 7.0057 9.9591 14.1034 25 Au 7.1517 10.0333 5.9786 26 Au 13.1700 12.0807 9.9835 27 Au 13.1261 7.9883 9.9741 28 Au 5.0929 12.0633 10.0061 29 Au 5.2091 8.0228 9.9822 30 Au 11.1515 12.1443 12.1280 31 Au 11.2366 12.1333 7.9330 32 Au 11.2622 7.9268 12.1172 33 Au 11.2305 7.8761 7.8776 34 Au 6.9648 12.1368 12.1442 35 Au 6.8932 12.2565 7.7515 36 Au 6.8826 7.7474 12.2419 37 Au 7.0329 7.8862 7.8655 38 C 14.4622 11.6322 11.6333 39 O 15.3336 12.2642 12.2644 .------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | Au | | | Au Au | | | Au O | | | Au Au Au C | | | Au AuAu Au Au | | | AuAu Au Au Au | | | Au Au Au | | | Au | | | Au Au Au AuAu | | | AuAu Au Au Au | | | Au AuAu | | | Au | | | Au Au | | .--------------Au--------------------------------. | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / |/ / *------------------------------------------------* Unit Cell: Periodic Length Points Spacing ----------------------------------------- x-axis no 20.0000 112 0.1786 y-axis no 20.0000 112 0.1786 z-axis no 20.0000 112 0.1786 Using the PBE Exchange-Correlation Functional. Spin-Paired Calculation Au-setup: name : Gold id : b12133f335f6ca0d89c4b1ccaa844e9a Z : 79 valence: 11 core : 68 charge : 0.0 file : /home/camp/askhl/setups/Au.PBE.gz cutoffs: 1.32(comp), 2.33(filt), 2.81(core), lmax=2 valence states: energy radius 6s(1) -5.728 1.323 6p(0) -0.775 1.323 5d(10) -6.891 1.323 *s 21.484 1.323 *p 26.436 1.323 *d 20.321 1.323 C-setup: name : Carbon id : 4aa54d4b901d75f77cc0ea3eec22967b Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/camp/askhl/setups/C.PBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2) -13.751 0.635 2p(2) -5.284 0.635 *s 13.461 0.635 *p 21.927 0.635 *d 0.000 0.635 O-setup: name : Oxygen id : c7d727ddbf81696289a2bba6bb064aec Z : 8 valence: 6 core : 2 charge : 0.0 file : /home/camp/askhl/setups/O.PBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -23.961 0.741 2p(4) -9.029 0.741 *s 3.251 0.741 *p 18.182 0.741 *d 0.000 0.741 Total Charge: 0.000000 Fermi Temperature: 0.010000 Mode: lcao Eigen Solver: lcao (direct) Diagonalizer: Lapack Inverse Cholesky: Lapack Poisson Solver: GaussSeidel (Mehrstellen finite-difference stencil) Interpolation: 6th Order Reference Energy: -19633809.731714 Gamma Point Calculation Using Domain Decomposition: 2 x 2 x 1 1 k-point in the Irreducible Part of the Brillouin Zone (total: 1) Linear Mixing Parameter: 0.1 Pulay Mixing with 5 Old Densities Damping of Long Wave Oscillations: 100 Convergence Criteria: Total Energy Change per Atom: 0.001 eV / atom Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 250 Bands to Converge: Occupied States Only Number of Valence Electrons: 428 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 07:52:41 -78.85758 3 5 iter: 2 07:53:03 -2.9 -78.83576 4 4 iter: 3 07:53:22 -3.3 -78.83311 2 2 iter: 4 07:53:40 -3.4 -78.83219 2 2 iter: 5 07:54:01 -3.6 -78.83282 2 3 iter: 6 07:54:19 -3.8 -78.83159 2 2 iter: 7 07:54:38 -4.1 -78.83264 2 2 ------------------------------------ Converged After 7 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -19633809.73171) ------------------------- Kinetic: -482.79554 Potential: +459.27968 External: +0.00000 XC: -56.65107 Entropy (-ST): -0.00073 Local: +1.33465 ------------------------- Free Energy: -78.83301 Zero Kelvin: -78.83264 Fermi Level: -4.39400359197 Band Eigenvalues Occupancy 0 -26.69158 2.00000 1 -14.65686 2.00000 2 -12.98690 2.00000 3 -11.81851 2.00000 4 -11.79175 2.00000 5 -11.76209 2.00000 6 -11.45522 2.00000 7 -11.18245 2.00000 8 -11.01968 2.00000 9 -10.98460 2.00000 10 -10.94621 2.00000 11 -10.86932 2.00000 12 -10.79367 2.00000 13 -10.75510 2.00000 14 -10.70978 2.00000 15 -10.68373 2.00000 16 -10.67858 2.00000 17 -10.57876 2.00000 18 -10.54607 2.00000 19 -10.50359 2.00000 20 -10.46583 2.00000 21 -10.46042 2.00000 22 -10.33318 2.00000 23 -10.29871 2.00000 24 -10.28338 2.00000 25 -10.20881 2.00000 26 -10.14713 2.00000 27 -10.13842 2.00000 28 -10.07223 2.00000 29 -10.05618 2.00000 30 -10.02255 2.00000 31 -10.00869 2.00000 32 -9.98710 2.00000 33 -9.97813 2.00000 34 -9.97620 2.00000 35 -9.93071 2.00000 36 -9.92308 2.00000 37 -9.90786 2.00000 38 -9.90300 2.00000 39 -9.90186 2.00000 40 -9.88212 2.00000 41 -9.87016 2.00000 42 -9.82850 2.00000 43 -9.80579 2.00000 44 -9.75922 2.00000 45 -9.72221 2.00000 46 -9.67092 2.00000 47 -9.64524 2.00000 48 -9.54914 2.00000 49 -9.52860 2.00000 50 -9.50333 2.00000 51 -9.49876 2.00000 52 -9.48952 2.00000 53 -9.46172 2.00000 54 -9.37412 2.00000 55 -9.29687 2.00000 56 -9.27822 2.00000 57 -9.27016 2.00000 58 -9.24699 2.00000 59 -9.22211 2.00000 60 -9.20747 2.00000 61 -9.18012 2.00000 62 -9.16936 2.00000 63 -9.15533 2.00000 64 -9.14904 2.00000 65 -9.13195 2.00000 66 -9.12318 2.00000 67 -9.10813 2.00000 68 -9.09216 2.00000 69 -9.08973 2.00000 70 -9.07408 2.00000 71 -9.05309 2.00000 72 -9.02740 2.00000 73 -9.01643 2.00000 74 -9.00718 2.00000 75 -8.99379 2.00000 76 -8.95019 2.00000 77 -8.94422 2.00000 78 -8.90768 2.00000 79 -8.88646 2.00000 80 -8.85164 2.00000 81 -8.83104 2.00000 82 -8.77806 2.00000 83 -8.76391 2.00000 84 -8.73728 2.00000 85 -8.70551 2.00000 86 -8.68954 2.00000 87 -8.68230 2.00000 88 -8.65807 2.00000 89 -8.58277 2.00000 90 -8.57515 2.00000 91 -8.54208 2.00000 92 -8.53507 2.00000 93 -8.47765 2.00000 94 -8.44185 2.00000 95 -8.43074 2.00000 96 -8.41731 2.00000 97 -8.37533 2.00000 98 -8.36209 2.00000 99 -8.33929 2.00000 100 -8.32003 2.00000 101 -8.30461 2.00000 102 -8.28897 2.00000 103 -8.28301 2.00000 104 -8.26362 2.00000 105 -8.26069 2.00000 106 -8.24770 2.00000 107 -8.20971 2.00000 108 -8.18727 2.00000 109 -8.18540 2.00000 110 -8.17054 2.00000 111 -8.15106 2.00000 112 -8.13668 2.00000 113 -8.11889 2.00000 114 -8.10303 2.00000 115 -8.09181 2.00000 116 -8.08538 2.00000 117 -8.06874 2.00000 118 -8.04869 2.00000 119 -8.01126 2.00000 120 -7.97779 2.00000 121 -7.96431 2.00000 122 -7.94690 2.00000 123 -7.92747 2.00000 124 -7.92232 2.00000 125 -7.71389 2.00000 126 -7.65124 2.00000 127 -7.62627 2.00000 128 -7.62217 2.00000 129 -7.60301 2.00000 130 -7.57957 2.00000 131 -7.57523 2.00000 132 -7.57104 2.00000 133 -7.55030 2.00000 134 -7.51497 2.00000 135 -7.51345 2.00000 136 -7.48051 2.00000 137 -7.46029 2.00000 138 -7.45441 2.00000 139 -7.43428 2.00000 140 -7.42073 2.00000 141 -7.39190 2.00000 142 -7.35179 2.00000 143 -7.33853 2.00000 144 -7.31527 2.00000 145 -7.29976 2.00000 146 -7.29269 2.00000 147 -7.28351 2.00000 148 -7.26801 2.00000 149 -7.25520 2.00000 150 -7.24010 2.00000 151 -7.20811 2.00000 152 -7.18542 2.00000 153 -7.17925 2.00000 154 -7.17697 2.00000 155 -7.16165 2.00000 156 -7.13667 2.00000 157 -7.12605 2.00000 158 -7.07331 2.00000 159 -7.06159 2.00000 160 -7.03754 2.00000 161 -7.03003 2.00000 162 -7.02853 2.00000 163 -7.02061 2.00000 164 -7.01001 2.00000 165 -6.99956 2.00000 166 -6.98681 2.00000 167 -6.98242 2.00000 168 -6.96330 2.00000 169 -6.95622 2.00000 170 -6.95274 2.00000 171 -6.94974 2.00000 172 -6.94804 2.00000 173 -6.94412 2.00000 174 -6.93297 2.00000 175 -6.92940 2.00000 176 -6.91553 2.00000 177 -6.91025 2.00000 178 -6.90821 2.00000 179 -6.90180 2.00000 180 -6.89471 2.00000 181 -6.87926 2.00000 182 -6.87639 2.00000 183 -6.86977 2.00000 184 -6.86530 2.00000 185 -6.85135 2.00000 186 -6.82656 2.00000 187 -6.81750 2.00000 188 -6.78787 2.00000 189 -6.75793 2.00000 190 -6.69479 2.00000 191 -6.66244 2.00000 192 -6.64797 2.00000 193 -6.62540 2.00000 194 -6.59674 2.00000 195 -6.59293 2.00000 196 -6.58682 2.00000 197 -6.56278 2.00000 198 -6.53965 2.00000 199 -6.48871 2.00000 200 -6.46724 2.00000 201 -6.38707 2.00000 202 -6.38177 2.00000 203 -6.37251 2.00000 204 -6.31362 2.00000 205 -5.97617 2.00000 206 -5.91653 2.00000 207 -5.74881 2.00000 208 -5.73882 2.00000 209 -5.73813 2.00000 210 -5.56993 2.00000 211 -5.13846 2.00000 212 -4.55955 2.00000 213 -4.45347 1.99478 214 -4.33442 0.00515 215 -4.29038 0.00006 216 -4.14237 0.00000 217 -4.05450 0.00000 218 -3.98983 0.00000 219 -3.79377 0.00000 220 -3.69679 0.00000 221 -3.61152 0.00000 222 -3.53527 0.00000 223 -2.97149 0.00000 224 -2.93930 0.00000 225 -2.40846 0.00000 226 -2.31326 0.00000 227 -2.19965 0.00000 228 -2.15345 0.00000 229 -1.93066 0.00000 230 -1.85775 0.00000 231 -1.57381 0.00000 232 -1.33440 0.00000 233 -1.11578 0.00000 234 -1.07187 0.00000 235 -0.57845 0.00000 236 -0.51070 0.00000 237 -0.28321 0.00000 238 -0.25496 0.00000 239 0.48570 0.00000 240 0.55056 0.00000 241 0.75872 0.00000 242 0.80235 0.00000 243 1.01357 0.00000 244 1.11980 0.00000 245 1.16181 0.00000 246 1.23040 0.00000 247 1.26233 0.00000 248 1.52571 0.00000 249 1.68002 0.00000 Total Charge: 0.000000 electrons Dipole Moment: [-0.46986968 -0.11866431 -0.1407619 ] Forces in eV/Ang: 0 Au -0.07176 -0.06332 -0.04089 1 Au -0.16058 -0.06372 -0.11305 2 Au 0.08621 0.05565 0.01783 3 Au 0.14180 -0.07967 -0.09127 4 Au 0.12998 -0.05712 0.07528 5 Au 0.11747 -0.08884 -0.07442 6 Au 0.09936 0.26580 -0.07142 7 Au 0.14263 0.12021 0.01372 8 Au 0.02315 -0.01857 -0.12864 9 Au 0.01600 0.07716 -0.00968 10 Au 0.04616 0.19746 0.11814 11 Au -0.01623 -0.06185 -0.08327 12 Au 0.04556 -0.02255 -0.07252 13 Au 0.01348 0.05516 0.10895 14 Au 0.00731 0.01563 0.00962 15 Au -0.15772 0.04194 0.10338 16 Au -0.08447 -0.07053 0.00990 17 Au -0.11830 -0.10532 0.12651 18 Au 0.11938 -0.05764 0.04248 19 Au 0.03292 -0.03635 -0.06077 20 Au 0.04078 -0.01184 0.05079 21 Au 0.03585 -0.00452 0.00112 22 Au 0.03592 -0.05309 -0.01772 23 Au -0.09421 0.14793 0.08573 24 Au -0.10518 -0.05267 -0.04743 25 Au -0.01886 -0.03404 -0.13812 26 Au 0.04761 0.11719 -0.01357 27 Au 0.06718 -0.07727 -0.04339 28 Au 0.10344 -0.00814 -0.03213 29 Au -0.08415 0.01247 0.14284 30 Au -0.11443 0.01801 0.14821 31 Au -0.10564 -0.04450 -0.12607 32 Au -0.17297 -0.14409 -0.00226 33 Au 0.07327 0.08548 0.00076 34 Au -0.24564 0.00828 0.06727 35 Au -0.08510 0.02168 0.12269 36 Au 0.02046 0.07231 0.02553 37 Au -0.00802 -0.11815 -0.13100 38 C 3.20110 2.16807 2.22767 39 O -2.89426 -2.17149 -2.17332 Forces in eV/Ang: 0 Au -0.07176 -0.06332 -0.04089 1 Au -0.16058 -0.06372 -0.11305 2 Au 0.08621 0.05565 0.01783 3 Au 0.14180 -0.07967 -0.09127 4 Au 0.12998 -0.05712 0.07528 5 Au 0.11747 -0.08884 -0.07442 6 Au 0.09936 0.26580 -0.07142 7 Au 0.14263 0.12021 0.01372 8 Au 0.02315 -0.01857 -0.12864 9 Au 0.01600 0.07716 -0.00968 10 Au 0.04616 0.19746 0.11814 11 Au -0.01623 -0.06185 -0.08327 12 Au 0.04556 -0.02255 -0.07252 13 Au 0.01348 0.05516 0.10895 14 Au 0.00731 0.01563 0.00962 15 Au -0.15772 0.04194 0.10338 16 Au -0.08447 -0.07053 0.00990 17 Au -0.11830 -0.10532 0.12651 18 Au 0.11938 -0.05764 0.04248 19 Au 0.03292 -0.03635 -0.06077 20 Au 0.04078 -0.01184 0.05079 21 Au 0.03585 -0.00452 0.00112 22 Au 0.03592 -0.05309 -0.01772 23 Au -0.09421 0.14793 0.08573 24 Au -0.10518 -0.05267 -0.04743 25 Au -0.01886 -0.03404 -0.13812 26 Au 0.04761 0.11719 -0.01357 27 Au 0.06718 -0.07727 -0.04339 28 Au 0.10344 -0.00814 -0.03213 29 Au -0.08415 0.01247 0.14284 30 Au -0.11443 0.01801 0.14821 31 Au -0.10564 -0.04450 -0.12607 32 Au -0.17297 -0.14409 -0.00226 33 Au 0.07327 0.08548 0.00076 34 Au -0.24564 0.00828 0.06727 35 Au -0.08510 0.02168 0.12269 36 Au 0.02046 0.07231 0.02553 37 Au -0.00802 -0.11815 -0.13100 38 C 3.20110 2.16807 2.22767 39 O -2.89426 -2.17149 -2.17332 Positions: 0 Au 11.0986 10.0123 10.0137 1 Au 7.1271 10.0680 10.0373 2 Au 9.0461 12.0303 10.0055 3 Au 9.1344 8.0241 10.0016 4 Au 9.0383 10.0027 12.0156 5 Au 9.1371 10.0222 8.0153 6 Au 9.0355 11.9305 14.1081 7 Au 9.1290 12.0171 5.9708 8 Au 9.0977 8.0225 14.0389 9 Au 9.1251 7.9789 5.9592 10 Au 13.2441 9.9196 12.0329 11 Au 13.1405 10.0059 8.0085 12 Au 5.0903 10.0009 12.0533 13 Au 5.1720 10.0400 8.0211 14 Au 11.0171 13.9991 10.0400 15 Au 11.1269 5.9767 10.0025 16 Au 7.0800 14.1121 9.9893 17 Au 7.1843 5.9555 10.0148 18 Au 9.0214 14.0361 12.0905 19 Au 9.0779 14.0235 7.9662 20 Au 9.1466 6.0380 12.0385 21 Au 9.1363 5.9728 7.9717 22 Au 11.1196 10.0285 13.9423 23 Au 11.1394 9.9950 5.9817 24 Au 7.0159 9.9399 14.1069 25 Au 7.1655 10.0411 5.9766 26 Au 13.1583 12.0812 9.9799 27 Au 13.1388 7.9635 9.9487 28 Au 5.0933 12.0702 10.0107 29 Au 5.2168 8.0251 9.9829 30 Au 11.1669 12.1371 12.1133 31 Au 11.2494 12.1313 7.9272 32 Au 11.2710 7.9084 12.1133 33 Au 11.2466 7.8618 7.8597 34 Au 6.9859 12.1357 12.1557 35 Au 6.8910 12.2513 7.7632 36 Au 6.8791 7.7593 12.2383 37 Au 7.0418 7.8912 7.8728 38 C 14.4478 11.6585 11.6597 39 O 15.3618 12.2443 12.2443 .------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | Au | | | Au Au | | | Au O | | | Au Au Au C | | | Au AuAu Au Au | | | AuAu Au Au Au | | | AuAu Au | | | Au | | | Au Au Au AuAu | | | AuAu Au Au Au | | | Au AuAu | | | Au | | | Au Au | | .--------------Au--------------------------------. | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / |/ / *------------------------------------------------* Unit Cell: Periodic Length Points Spacing ----------------------------------------- x-axis no 20.0000 112 0.1786 y-axis no 20.0000 112 0.1786 z-axis no 20.0000 112 0.1786 Using the PBE Exchange-Correlation Functional. Spin-Paired Calculation Au-setup: name : Gold id : b12133f335f6ca0d89c4b1ccaa844e9a Z : 79 valence: 11 core : 68 charge : 0.0 file : /home/camp/askhl/setups/Au.PBE.gz cutoffs: 1.32(comp), 2.33(filt), 2.81(core), lmax=2 valence states: energy radius 6s(1) -5.728 1.323 6p(0) -0.775 1.323 5d(10) -6.891 1.323 *s 21.484 1.323 *p 26.436 1.323 *d 20.321 1.323 C-setup: name : Carbon id : 4aa54d4b901d75f77cc0ea3eec22967b Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/camp/askhl/setups/C.PBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2) -13.751 0.635 2p(2) -5.284 0.635 *s 13.461 0.635 *p 21.927 0.635 *d 0.000 0.635 O-setup: name : Oxygen id : c7d727ddbf81696289a2bba6bb064aec Z : 8 valence: 6 core : 2 charge : 0.0 file : /home/camp/askhl/setups/O.PBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -23.961 0.741 2p(4) -9.029 0.741 *s 3.251 0.741 *p 18.182 0.741 *d 0.000 0.741 Total Charge: 0.000000 Fermi Temperature: 0.010000 Mode: lcao Eigen Solver: lcao (direct) Diagonalizer: Lapack Inverse Cholesky: Lapack Poisson Solver: GaussSeidel (Mehrstellen finite-difference stencil) Interpolation: 6th Order Reference Energy: -19633809.731714 Gamma Point Calculation Using Domain Decomposition: 2 x 2 x 1 1 k-point in the Irreducible Part of the Brillouin Zone (total: 1) Linear Mixing Parameter: 0.1 Pulay Mixing with 5 Old Densities Damping of Long Wave Oscillations: 100 Convergence Criteria: Total Energy Change per Atom: 0.001 eV / atom Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 250 Bands to Converge: Occupied States Only Number of Valence Electrons: 428 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 07:55:31 -78.90926 3 5 iter: 2 07:55:52 -2.9 -78.89508 3 3 iter: 3 07:56:11 -3.2 -78.89283 2 2 iter: 4 07:56:31 -3.4 -78.89235 2 3 iter: 5 07:56:51 -3.5 -78.89234 2 3 iter: 6 07:57:11 -3.8 -78.89167 2 2 iter: 7 07:57:30 -4.0 -78.89229 2 2 ------------------------------------ Converged After 7 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -19633809.73171) ------------------------- Kinetic: -482.42351 Potential: +459.03371 External: +0.00000 XC: -56.82107 Entropy (-ST): -0.00083 Local: +1.31899 ------------------------- Free Energy: -78.89270 Zero Kelvin: -78.89229 Fermi Level: -4.38608575803 Band Eigenvalues Occupancy 0 -26.97869 2.00000 1 -14.66236 2.00000 2 -12.97030 2.00000 3 -11.82851 2.00000 4 -11.79527 2.00000 5 -11.75919 2.00000 6 -11.51791 2.00000 7 -11.22964 2.00000 8 -10.99807 2.00000 9 -10.97628 2.00000 10 -10.93820 2.00000 11 -10.85644 2.00000 12 -10.78110 2.00000 13 -10.75411 2.00000 14 -10.69964 2.00000 15 -10.68139 2.00000 16 -10.66908 2.00000 17 -10.62180 2.00000 18 -10.58859 2.00000 19 -10.50328 2.00000 20 -10.47115 2.00000 21 -10.45602 2.00000 22 -10.33626 2.00000 23 -10.29844 2.00000 24 -10.27346 2.00000 25 -10.19698 2.00000 26 -10.13945 2.00000 27 -10.13129 2.00000 28 -10.08139 2.00000 29 -10.06505 2.00000 30 -10.02427 2.00000 31 -10.00769 2.00000 32 -9.97826 2.00000 33 -9.97126 2.00000 34 -9.96892 2.00000 35 -9.92240 2.00000 36 -9.91246 2.00000 37 -9.90083 2.00000 38 -9.89450 2.00000 39 -9.89045 2.00000 40 -9.87770 2.00000 41 -9.86714 2.00000 42 -9.82840 2.00000 43 -9.79814 2.00000 44 -9.75860 2.00000 45 -9.71361 2.00000 46 -9.67025 2.00000 47 -9.65821 2.00000 48 -9.54396 2.00000 49 -9.52035 2.00000 50 -9.51018 2.00000 51 -9.49758 2.00000 52 -9.49475 2.00000 53 -9.45965 2.00000 54 -9.37271 2.00000 55 -9.28161 2.00000 56 -9.26791 2.00000 57 -9.26273 2.00000 58 -9.24657 2.00000 59 -9.21632 2.00000 60 -9.21002 2.00000 61 -9.17273 2.00000 62 -9.16269 2.00000 63 -9.14793 2.00000 64 -9.13554 2.00000 65 -9.12667 2.00000 66 -9.11836 2.00000 67 -9.10306 2.00000 68 -9.09648 2.00000 69 -9.07899 2.00000 70 -9.05672 2.00000 71 -9.04370 2.00000 72 -9.02614 2.00000 73 -9.01022 2.00000 74 -9.00355 2.00000 75 -8.98780 2.00000 76 -8.94065 2.00000 77 -8.93257 2.00000 78 -8.89189 2.00000 79 -8.87605 2.00000 80 -8.85069 2.00000 81 -8.83052 2.00000 82 -8.77792 2.00000 83 -8.76241 2.00000 84 -8.73478 2.00000 85 -8.70072 2.00000 86 -8.68601 2.00000 87 -8.66932 2.00000 88 -8.65916 2.00000 89 -8.57511 2.00000 90 -8.56028 2.00000 91 -8.53227 2.00000 92 -8.53103 2.00000 93 -8.47387 2.00000 94 -8.43943 2.00000 95 -8.43456 2.00000 96 -8.41298 2.00000 97 -8.37226 2.00000 98 -8.35412 2.00000 99 -8.33553 2.00000 100 -8.30990 2.00000 101 -8.29863 2.00000 102 -8.28381 2.00000 103 -8.27915 2.00000 104 -8.26409 2.00000 105 -8.25399 2.00000 106 -8.23840 2.00000 107 -8.20429 2.00000 108 -8.17925 2.00000 109 -8.17500 2.00000 110 -8.16760 2.00000 111 -8.14161 2.00000 112 -8.12782 2.00000 113 -8.11971 2.00000 114 -8.09851 2.00000 115 -8.08494 2.00000 116 -8.07539 2.00000 117 -8.05530 2.00000 118 -8.03731 2.00000 119 -8.00621 2.00000 120 -7.96920 2.00000 121 -7.96122 2.00000 122 -7.93863 2.00000 123 -7.92045 2.00000 124 -7.91748 2.00000 125 -7.71010 2.00000 126 -7.65212 2.00000 127 -7.62263 2.00000 128 -7.61413 2.00000 129 -7.59886 2.00000 130 -7.58154 2.00000 131 -7.56939 2.00000 132 -7.56123 2.00000 133 -7.54346 2.00000 134 -7.50643 2.00000 135 -7.49808 2.00000 136 -7.48127 2.00000 137 -7.44987 2.00000 138 -7.44424 2.00000 139 -7.43002 2.00000 140 -7.40931 2.00000 141 -7.38377 2.00000 142 -7.34495 2.00000 143 -7.33218 2.00000 144 -7.30454 2.00000 145 -7.28939 2.00000 146 -7.28188 2.00000 147 -7.27149 2.00000 148 -7.26047 2.00000 149 -7.25351 2.00000 150 -7.23361 2.00000 151 -7.20258 2.00000 152 -7.17932 2.00000 153 -7.17456 2.00000 154 -7.17115 2.00000 155 -7.15457 2.00000 156 -7.12859 2.00000 157 -7.12063 2.00000 158 -7.07309 2.00000 159 -7.05767 2.00000 160 -7.02846 2.00000 161 -7.02220 2.00000 162 -7.02053 2.00000 163 -7.01343 2.00000 164 -7.00121 2.00000 165 -6.98795 2.00000 166 -6.98173 2.00000 167 -6.97549 2.00000 168 -6.95579 2.00000 169 -6.95364 2.00000 170 -6.94650 2.00000 171 -6.94214 2.00000 172 -6.93911 2.00000 173 -6.93681 2.00000 174 -6.92441 2.00000 175 -6.92301 2.00000 176 -6.91213 2.00000 177 -6.90120 2.00000 178 -6.90020 2.00000 179 -6.89861 2.00000 180 -6.88515 2.00000 181 -6.87519 2.00000 182 -6.87224 2.00000 183 -6.86242 2.00000 184 -6.85873 2.00000 185 -6.84601 2.00000 186 -6.82165 2.00000 187 -6.81436 2.00000 188 -6.78140 2.00000 189 -6.75432 2.00000 190 -6.68524 2.00000 191 -6.65581 2.00000 192 -6.64495 2.00000 193 -6.61590 2.00000 194 -6.59456 2.00000 195 -6.59040 2.00000 196 -6.57944 2.00000 197 -6.55648 2.00000 198 -6.52844 2.00000 199 -6.48133 2.00000 200 -6.45934 2.00000 201 -6.37974 2.00000 202 -6.37122 2.00000 203 -6.36542 2.00000 204 -6.30792 2.00000 205 -5.96708 2.00000 206 -5.91958 2.00000 207 -5.74546 2.00000 208 -5.74217 2.00000 209 -5.72848 2.00000 210 -5.56542 2.00000 211 -5.13121 2.00000 212 -4.54548 2.00000 213 -4.44405 1.99394 214 -4.32805 0.00601 215 -4.27850 0.00004 216 -4.13317 0.00000 217 -4.05633 0.00000 218 -3.98447 0.00000 219 -3.79448 0.00000 220 -3.68773 0.00000 221 -3.60923 0.00000 222 -3.53403 0.00000 223 -2.94293 0.00000 224 -2.91759 0.00000 225 -2.40115 0.00000 226 -2.31829 0.00000 227 -2.19502 0.00000 228 -2.15582 0.00000 229 -1.92498 0.00000 230 -1.84890 0.00000 231 -1.57476 0.00000 232 -1.31775 0.00000 233 -1.10074 0.00000 234 -1.06696 0.00000 235 -0.56784 0.00000 236 -0.51103 0.00000 237 -0.27197 0.00000 238 -0.25063 0.00000 239 0.48431 0.00000 240 0.56175 0.00000 241 0.75448 0.00000 242 0.80996 0.00000 243 1.01184 0.00000 244 1.14174 0.00000 245 1.16805 0.00000 246 1.22869 0.00000 247 1.27849 0.00000 248 1.52673 0.00000 249 1.68379 0.00000 Total Charge: 0.000000 electrons Dipole Moment: [-0.41758109 -0.10124009 -0.12458238] Forces in eV/Ang: 0 Au -0.01177 -0.06754 0.03265 1 Au -0.03818 -0.06762 -0.02014 2 Au -0.02799 -0.05169 0.03811 3 Au -0.02012 0.01715 -0.02697 4 Au 0.04549 -0.02572 0.01445 5 Au 0.06425 -0.04729 -0.03227 6 Au 0.01570 0.18579 -0.10123 7 Au 0.07112 0.15518 0.02658 8 Au -0.03295 -0.01522 -0.08434 9 Au 0.04382 0.02661 0.00564 10 Au -0.04468 0.05671 0.02132 11 Au -0.02001 -0.00096 -0.06851 12 Au 0.08992 0.03311 -0.06054 13 Au 0.02065 -0.05608 0.01727 14 Au 0.03679 0.10134 -0.03164 15 Au -0.03381 -0.03932 -0.00252 16 Au -0.09759 -0.13363 0.02256 17 Au -0.00977 -0.02144 0.11282 18 Au 0.05529 0.00754 0.05710 19 Au -0.01373 -0.02273 -0.06570 20 Au -0.12246 -0.14013 0.09126 21 Au 0.00716 -0.03352 -0.03963 22 Au 0.02628 -0.03036 -0.01524 23 Au -0.02943 0.06355 0.05697 24 Au -0.05843 0.05213 -0.10574 25 Au -0.08870 -0.03403 -0.09256 26 Au 0.15280 0.06285 0.03820 27 Au 0.04153 -0.00113 0.11043 28 Au 0.15909 0.05242 0.05563 29 Au -0.11056 0.01906 0.10698 30 Au -0.11635 -0.02634 0.22471 31 Au -0.09840 -0.04224 -0.12247 32 Au 0.02315 0.03485 -0.04751 33 Au 0.03495 0.06976 -0.04209 34 Au -0.26032 -0.07885 0.00337 35 Au 0.03691 0.09178 0.07212 36 Au 0.11216 0.01464 0.04990 37 Au -0.05444 -0.08605 -0.14309 38 C 2.81542 1.54515 1.53550 39 O -2.52117 -1.60031 -1.63279 Forces in eV/Ang: 0 Au -0.01177 -0.06754 0.03265 1 Au -0.03818 -0.06762 -0.02014 2 Au -0.02799 -0.05169 0.03811 3 Au -0.02012 0.01715 -0.02697 4 Au 0.04549 -0.02572 0.01445 5 Au 0.06425 -0.04729 -0.03227 6 Au 0.01570 0.18579 -0.10123 7 Au 0.07112 0.15518 0.02658 8 Au -0.03295 -0.01522 -0.08434 9 Au 0.04382 0.02661 0.00564 10 Au -0.04468 0.05671 0.02132 11 Au -0.02001 -0.00096 -0.06851 12 Au 0.08992 0.03311 -0.06054 13 Au 0.02065 -0.05608 0.01727 14 Au 0.03679 0.10134 -0.03164 15 Au -0.03381 -0.03932 -0.00252 16 Au -0.09759 -0.13363 0.02256 17 Au -0.00977 -0.02144 0.11282 18 Au 0.05529 0.00754 0.05710 19 Au -0.01373 -0.02273 -0.06570 20 Au -0.12246 -0.14013 0.09126 21 Au 0.00716 -0.03352 -0.03963 22 Au 0.02628 -0.03036 -0.01524 23 Au -0.02943 0.06355 0.05697 24 Au -0.05843 0.05213 -0.10574 25 Au -0.08870 -0.03403 -0.09256 26 Au 0.15280 0.06285 0.03820 27 Au 0.04153 -0.00113 0.11043 28 Au 0.15909 0.05242 0.05563 29 Au -0.11056 0.01906 0.10698 30 Au -0.11635 -0.02634 0.22471 31 Au -0.09840 -0.04224 -0.12247 32 Au 0.02315 0.03485 -0.04751 33 Au 0.03495 0.06976 -0.04209 34 Au -0.26032 -0.07885 0.00337 35 Au 0.03691 0.09178 0.07212 36 Au 0.11216 0.01464 0.04990 37 Au -0.05444 -0.08605 -0.14309 38 C 2.81542 1.54515 1.53550 39 O -2.52117 -1.60031 -1.63279 Positions: 0 Au 11.1147 9.9850 9.9893 1 Au 7.1551 10.0912 10.0207 2 Au 9.0845 12.0312 9.9945 3 Au 9.1595 8.0238 9.9705 4 Au 9.0759 9.9903 12.0100 5 Au 9.1741 10.0083 8.0088 6 Au 9.0722 11.9157 14.1141 7 Au 9.1679 12.0255 5.9673 8 Au 9.1368 8.0306 14.0368 9 Au 9.1411 8.0099 5.9396 10 Au 13.2794 9.9210 12.0141 11 Au 13.1710 9.9808 8.0018 12 Au 5.0962 10.0306 12.0783 13 Au 5.1769 10.0687 8.0486 14 Au 11.0413 14.0265 10.0239 15 Au 11.1045 5.9740 10.0355 16 Au 7.1194 14.1188 9.9886 17 Au 7.1692 5.9281 10.0396 18 Au 9.0532 14.0162 12.1047 19 Au 9.1087 14.0191 7.9411 20 Au 9.1625 6.0714 12.0233 21 Au 9.1570 5.9682 8.0056 22 Au 11.1565 10.0190 13.9299 23 Au 11.1446 10.0346 5.9791 24 Au 7.0347 9.9052 14.1135 25 Au 7.1984 10.0604 5.9645 26 Au 13.1285 12.0767 9.9537 27 Au 13.1567 7.9388 9.9229 28 Au 5.1000 12.1025 10.0334 29 Au 5.2409 8.0342 10.0135 30 Au 11.1900 12.1191 12.0860 31 Au 11.2820 12.1306 7.9040 32 Au 11.2930 7.8761 12.1048 33 Au 11.2742 7.8451 7.8361 34 Au 6.9970 12.1466 12.1926 35 Au 6.8994 12.2600 7.8013 36 Au 6.8821 7.7961 12.2538 37 Au 7.0742 7.9078 7.8894 38 C 14.4331 11.6849 11.6859 39 O 15.3333 12.2641 12.2641 .------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | Au | | | Au Au | | | Au Au O | | | Au Au C | | | Au AuAu Au Au | | | AuAu Au Au Au | | | AuAu | | | AuAu | | | Au Au Au AuAu | | | AuAu Au Au Au | | | Au AuAu | | | Au | | | Au Au | | .--------------Au--------------------------------. | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / |/ / *------------------------------------------------* Unit Cell: Periodic Length Points Spacing ----------------------------------------- x-axis no 20.0000 112 0.1786 y-axis no 20.0000 112 0.1786 z-axis no 20.0000 112 0.1786 Using the PBE Exchange-Correlation Functional. Spin-Paired Calculation Au-setup: name : Gold id : b12133f335f6ca0d89c4b1ccaa844e9a Z : 79 valence: 11 core : 68 charge : 0.0 file : /home/camp/askhl/setups/Au.PBE.gz cutoffs: 1.32(comp), 2.33(filt), 2.81(core), lmax=2 valence states: energy radius 6s(1) -5.728 1.323 6p(0) -0.775 1.323 5d(10) -6.891 1.323 *s 21.484 1.323 *p 26.436 1.323 *d 20.321 1.323 C-setup: name : Carbon id : 4aa54d4b901d75f77cc0ea3eec22967b Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/camp/askhl/setups/C.PBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2) -13.751 0.635 2p(2) -5.284 0.635 *s 13.461 0.635 *p 21.927 0.635 *d 0.000 0.635 O-setup: name : Oxygen id : c7d727ddbf81696289a2bba6bb064aec Z : 8 valence: 6 core : 2 charge : 0.0 file : /home/camp/askhl/setups/O.PBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -23.961 0.741 2p(4) -9.029 0.741 *s 3.251 0.741 *p 18.182 0.741 *d 0.000 0.741 Total Charge: 0.000000 Fermi Temperature: 0.010000 Mode: lcao Eigen Solver: lcao (direct) Diagonalizer: Lapack Inverse Cholesky: Lapack Poisson Solver: GaussSeidel (Mehrstellen finite-difference stencil) Interpolation: 6th Order Reference Energy: -19633809.731714 Gamma Point Calculation Using Domain Decomposition: 2 x 2 x 1 1 k-point in the Irreducible Part of the Brillouin Zone (total: 1) Linear Mixing Parameter: 0.1 Pulay Mixing with 5 Old Densities Damping of Long Wave Oscillations: 100 Convergence Criteria: Total Energy Change per Atom: 0.001 eV / atom Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 250 Bands to Converge: Occupied States Only Number of Valence Electrons: 428 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 07:58:22 -78.87354 2 5 iter: 2 07:58:44 -2.8 -78.83880 4 4 iter: 3 07:59:04 -3.0 -78.83134 1 3 iter: 4 07:59:24 -3.1 -78.82747 2 3 iter: 5 07:59:44 -3.3 -78.82608 2 3 iter: 6 08:00:02 -3.6 -78.82544 2 2 iter: 7 08:00:21 -3.8 -78.82587 2 2 iter: 8 08:00:40 -4.1 -78.82619 1 2 ------------------------------------ Converged After 8 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -19633809.73171) ------------------------- Kinetic: -480.75794 Potential: +457.58374 External: +0.00000 XC: -56.97511 Entropy (-ST): -0.00061 Local: +1.32342 ------------------------- Free Energy: -78.82650 Zero Kelvin: -78.82619 Fermi Level: -4.3727190835 Band Eigenvalues Occupancy 0 -27.31254 2.00000 1 -14.64030 2.00000 2 -12.95323 2.00000 3 -11.86041 2.00000 4 -11.78605 2.00000 5 -11.75395 2.00000 6 -11.54756 2.00000 7 -11.28992 2.00000 8 -10.98517 2.00000 9 -10.96452 2.00000 10 -10.92208 2.00000 11 -10.85999 2.00000 12 -10.77814 2.00000 13 -10.73246 2.00000 14 -10.71100 2.00000 15 -10.69041 2.00000 16 -10.67365 2.00000 17 -10.65151 2.00000 18 -10.60815 2.00000 19 -10.49143 2.00000 20 -10.46587 2.00000 21 -10.44395 2.00000 22 -10.33878 2.00000 23 -10.29146 2.00000 24 -10.24526 2.00000 25 -10.17318 2.00000 26 -10.12333 2.00000 27 -10.11199 2.00000 28 -10.08871 2.00000 29 -10.04464 2.00000 30 -10.02183 2.00000 31 -9.99726 2.00000 32 -9.96318 2.00000 33 -9.95847 2.00000 34 -9.93150 2.00000 35 -9.91159 2.00000 36 -9.89924 2.00000 37 -9.89201 2.00000 38 -9.87410 2.00000 39 -9.86592 2.00000 40 -9.86181 2.00000 41 -9.84308 2.00000 42 -9.82295 2.00000 43 -9.77190 2.00000 44 -9.74394 2.00000 45 -9.71190 2.00000 46 -9.67260 2.00000 47 -9.64070 2.00000 48 -9.55107 2.00000 49 -9.50989 2.00000 50 -9.49846 2.00000 51 -9.48689 2.00000 52 -9.47191 2.00000 53 -9.44116 2.00000 54 -9.37788 2.00000 55 -9.25985 2.00000 56 -9.25663 2.00000 57 -9.25149 2.00000 58 -9.23746 2.00000 59 -9.21664 2.00000 60 -9.20283 2.00000 61 -9.18215 2.00000 62 -9.15168 2.00000 63 -9.13499 2.00000 64 -9.11825 2.00000 65 -9.11612 2.00000 66 -9.09972 2.00000 67 -9.09910 2.00000 68 -9.08355 2.00000 69 -9.05718 2.00000 70 -9.04776 2.00000 71 -9.01987 2.00000 72 -9.01039 2.00000 73 -9.00101 2.00000 74 -8.98834 2.00000 75 -8.97821 2.00000 76 -8.93726 2.00000 77 -8.92407 2.00000 78 -8.86926 2.00000 79 -8.85643 2.00000 80 -8.85258 2.00000 81 -8.83003 2.00000 82 -8.77850 2.00000 83 -8.76591 2.00000 84 -8.72273 2.00000 85 -8.69184 2.00000 86 -8.66636 2.00000 87 -8.65078 2.00000 88 -8.64768 2.00000 89 -8.56350 2.00000 90 -8.53882 2.00000 91 -8.53085 2.00000 92 -8.51774 2.00000 93 -8.47344 2.00000 94 -8.44210 2.00000 95 -8.42163 2.00000 96 -8.39243 2.00000 97 -8.36371 2.00000 98 -8.34183 2.00000 99 -8.32783 2.00000 100 -8.29387 2.00000 101 -8.29210 2.00000 102 -8.28251 2.00000 103 -8.26778 2.00000 104 -8.25839 2.00000 105 -8.23641 2.00000 106 -8.21563 2.00000 107 -8.17939 2.00000 108 -8.16904 2.00000 109 -8.14941 2.00000 110 -8.13761 2.00000 111 -8.12001 2.00000 112 -8.10748 2.00000 113 -8.09659 2.00000 114 -8.09004 2.00000 115 -8.06999 2.00000 116 -8.04642 2.00000 117 -8.03526 2.00000 118 -8.02251 2.00000 119 -7.99718 2.00000 120 -7.95246 2.00000 121 -7.94328 2.00000 122 -7.92891 2.00000 123 -7.90624 2.00000 124 -7.90174 2.00000 125 -7.69955 2.00000 126 -7.65384 2.00000 127 -7.61906 2.00000 128 -7.60233 2.00000 129 -7.58990 2.00000 130 -7.58040 2.00000 131 -7.56693 2.00000 132 -7.54822 2.00000 133 -7.52573 2.00000 134 -7.49835 2.00000 135 -7.48237 2.00000 136 -7.47504 2.00000 137 -7.43464 2.00000 138 -7.42639 2.00000 139 -7.41879 2.00000 140 -7.38729 2.00000 141 -7.37148 2.00000 142 -7.33669 2.00000 143 -7.31763 2.00000 144 -7.29319 2.00000 145 -7.28035 2.00000 146 -7.26098 2.00000 147 -7.25839 2.00000 148 -7.24847 2.00000 149 -7.23612 2.00000 150 -7.22966 2.00000 151 -7.19938 2.00000 152 -7.17671 2.00000 153 -7.16533 2.00000 154 -7.15781 2.00000 155 -7.14156 2.00000 156 -7.11967 2.00000 157 -7.10844 2.00000 158 -7.07177 2.00000 159 -7.04707 2.00000 160 -7.02844 2.00000 161 -7.01309 2.00000 162 -7.00388 2.00000 163 -7.00272 2.00000 164 -6.99038 2.00000 165 -6.97329 2.00000 166 -6.96695 2.00000 167 -6.96214 2.00000 168 -6.95122 2.00000 169 -6.94488 2.00000 170 -6.93488 2.00000 171 -6.93150 2.00000 172 -6.93001 2.00000 173 -6.92071 2.00000 174 -6.91467 2.00000 175 -6.90865 2.00000 176 -6.90553 2.00000 177 -6.89544 2.00000 178 -6.89171 2.00000 179 -6.88299 2.00000 180 -6.87145 2.00000 181 -6.86543 2.00000 182 -6.86247 2.00000 183 -6.85247 2.00000 184 -6.84463 2.00000 185 -6.83584 2.00000 186 -6.81289 2.00000 187 -6.80636 2.00000 188 -6.76898 2.00000 189 -6.75297 2.00000 190 -6.67157 2.00000 191 -6.64727 2.00000 192 -6.64090 2.00000 193 -6.59889 2.00000 194 -6.59491 2.00000 195 -6.58719 2.00000 196 -6.56637 2.00000 197 -6.54758 2.00000 198 -6.50690 2.00000 199 -6.46825 2.00000 200 -6.45091 2.00000 201 -6.37082 2.00000 202 -6.35743 2.00000 203 -6.34785 2.00000 204 -6.30043 2.00000 205 -5.95787 2.00000 206 -5.93748 2.00000 207 -5.74892 2.00000 208 -5.72384 2.00000 209 -5.71550 2.00000 210 -5.55294 2.00000 211 -5.12956 2.00000 212 -4.52297 2.00000 213 -4.43425 1.99575 214 -4.31111 0.00421 215 -4.26382 0.00004 216 -4.12497 0.00000 217 -4.05952 0.00000 218 -3.97837 0.00000 219 -3.80009 0.00000 220 -3.67969 0.00000 221 -3.61094 0.00000 222 -3.53803 0.00000 223 -2.92971 0.00000 224 -2.89124 0.00000 225 -2.39789 0.00000 226 -2.31305 0.00000 227 -2.17584 0.00000 228 -2.15735 0.00000 229 -1.93001 0.00000 230 -1.83834 0.00000 231 -1.58954 0.00000 232 -1.30002 0.00000 233 -1.08514 0.00000 234 -1.06841 0.00000 235 -0.55329 0.00000 236 -0.50289 0.00000 237 -0.24912 0.00000 238 -0.23196 0.00000 239 0.48124 0.00000 240 0.57055 0.00000 241 0.76853 0.00000 242 0.82430 0.00000 243 0.99750 0.00000 244 1.16455 0.00000 245 1.18108 0.00000 246 1.24809 0.00000 247 1.31198 0.00000 248 1.53549 0.00000 249 1.70465 0.00000 Total Charge: 0.000000 electrons Dipole Moment: [-0.35829961 -0.07857823 -0.10648441] Forces in eV/Ang: 0 Au 0.14481 -0.03421 0.13965 1 Au -0.11008 -0.05925 0.21523 2 Au -0.03169 -0.00456 0.08746 3 Au -0.25914 0.03064 0.17691 4 Au -0.12454 0.05352 -0.09108 5 Au -0.08923 0.14360 -0.11812 6 Au -0.04488 0.11027 -0.15228 7 Au -0.15445 0.20820 0.03908 8 Au -0.05907 -0.07787 -0.00005 9 Au 0.06151 -0.14124 0.11176 10 Au -0.22228 -0.12206 -0.00963 11 Au -0.05758 0.06449 -0.11833 12 Au 0.14576 0.03869 -0.19145 13 Au 0.09790 -0.17596 -0.04130 14 Au -0.08171 0.01524 0.01172 15 Au 0.29287 -0.16503 -0.25189 16 Au -0.04100 -0.15324 0.10445 17 Au 0.07833 0.18445 0.08142 18 Au 0.06587 -0.00505 -0.00942 19 Au -0.05185 0.01929 -0.00291 20 Au -0.41497 -0.23365 0.24471 21 Au -0.11149 0.00021 -0.24229 22 Au 0.10770 -0.04726 -0.05766 23 Au 0.15190 -0.17372 -0.00911 24 Au 0.00759 0.26305 -0.04885 25 Au -0.20661 0.02135 0.09857 26 Au 0.44802 0.03085 0.23849 27 Au 0.01359 -0.02146 0.22442 28 Au 0.22137 0.01084 0.14058 29 Au -0.05973 0.09590 -0.01150 30 Au -0.16635 0.03477 0.26114 31 Au -0.14661 0.04633 -0.07739 32 Au 0.25483 0.36261 0.04586 33 Au -0.00596 0.04888 -0.09270 34 Au -0.16709 -0.15407 -0.13248 35 Au 0.19454 0.02584 -0.13882 36 Au 0.23337 -0.19411 -0.05463 37 Au -0.16414 -0.07166 -0.15652 38 C 2.04465 1.08105 0.91776 39 O -1.74960 -1.05594 -1.14423 Forces in eV/Ang: 0 Au 0.14481 -0.03421 0.13965 1 Au -0.11008 -0.05925 0.21523 2 Au -0.03169 -0.00456 0.08746 3 Au -0.25914 0.03064 0.17691 4 Au -0.12454 0.05352 -0.09108 5 Au -0.08923 0.14360 -0.11812 6 Au -0.04488 0.11027 -0.15228 7 Au -0.15445 0.20820 0.03908 8 Au -0.05907 -0.07787 -0.00005 9 Au 0.06151 -0.14124 0.11176 10 Au -0.22228 -0.12206 -0.00963 11 Au -0.05758 0.06449 -0.11833 12 Au 0.14576 0.03869 -0.19145 13 Au 0.09790 -0.17596 -0.04130 14 Au -0.08171 0.01524 0.01172 15 Au 0.29287 -0.16503 -0.25189 16 Au -0.04100 -0.15324 0.10445 17 Au 0.07833 0.18445 0.08142 18 Au 0.06587 -0.00505 -0.00942 19 Au -0.05185 0.01929 -0.00291 20 Au -0.41497 -0.23365 0.24471 21 Au -0.11149 0.00021 -0.24229 22 Au 0.10770 -0.04726 -0.05766 23 Au 0.15190 -0.17372 -0.00911 24 Au 0.00759 0.26305 -0.04885 25 Au -0.20661 0.02135 0.09857 26 Au 0.44802 0.03085 0.23849 27 Au 0.01359 -0.02146 0.22442 28 Au 0.22137 0.01084 0.14058 29 Au -0.05973 0.09590 -0.01150 30 Au -0.16635 0.03477 0.26114 31 Au -0.14661 0.04633 -0.07739 32 Au 0.25483 0.36261 0.04586 33 Au -0.00596 0.04888 -0.09270 34 Au -0.16709 -0.15407 -0.13248 35 Au 0.19454 0.02584 -0.13882 36 Au 0.23337 -0.19411 -0.05463 37 Au -0.16414 -0.07166 -0.15652 38 C 2.04465 1.08105 0.91776 39 O -1.74960 -1.05594 -1.14423 Positions: 0 Au 11.1166 9.9854 9.9903 1 Au 7.1272 10.0679 10.0375 2 Au 9.0463 12.0301 10.0061 3 Au 9.1344 8.0253 10.0016 4 Au 9.0520 9.9989 12.0137 5 Au 9.1374 10.0226 8.0157 6 Au 9.0925 11.9070 14.1173 7 Au 9.1288 12.0178 5.9709 8 Au 9.1081 8.0242 14.0383 9 Au 9.1249 7.9786 5.9586 10 Au 13.2440 9.9194 12.0327 11 Au 13.1405 10.0059 8.0086 12 Au 5.0905 10.0003 12.0528 13 Au 5.1726 10.0426 8.0243 14 Au 11.0172 13.9990 10.0400 15 Au 11.1265 5.9762 10.0021 16 Au 7.0801 14.1112 9.9888 17 Au 7.1793 5.9460 10.0240 18 Au 9.0638 14.0100 12.1093 19 Au 9.0778 14.0234 7.9662 20 Au 9.1626 6.0741 12.0221 21 Au 9.1362 5.9723 7.9717 22 Au 11.1903 10.0109 13.9178 23 Au 11.1398 9.9949 5.9813 24 Au 7.0168 9.9403 14.1067 25 Au 7.1655 10.0411 5.9767 26 Au 13.1589 12.0807 9.9794 27 Au 13.1568 7.9380 9.9231 28 Au 5.0937 12.0701 10.0107 29 Au 5.2164 8.0254 9.9831 30 Au 11.1668 12.1368 12.1134 31 Au 11.2494 12.1312 7.9272 32 Au 11.2722 7.9092 12.1129 33 Au 11.2522 7.8582 7.8541 34 Au 6.9846 12.1359 12.1561 35 Au 6.8913 12.2514 7.7631 36 Au 6.8794 7.7592 12.2383 37 Au 7.0413 7.8918 7.8730 38 C 14.4186 11.7114 11.7121 39 O 15.3048 12.2840 12.2840 .------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | Au | | | Au Au | | | Au O | | | Au Au Au C | | | Au AuAu Au Au | | | AuAu Au Au Au | | | AuAu | | | AuAu | | | Au Au Au AuAu | | | AuAu Au Au Au | | | Au AuAu | | | Au | | | Au Au | | .--------------Au--------------------------------. | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / |/ / *------------------------------------------------* Unit Cell: Periodic Length Points Spacing ----------------------------------------- x-axis no 20.0000 112 0.1786 y-axis no 20.0000 112 0.1786 z-axis no 20.0000 112 0.1786 Using the PBE Exchange-Correlation Functional. Spin-Paired Calculation Au-setup: name : Gold id : b12133f335f6ca0d89c4b1ccaa844e9a Z : 79 valence: 11 core : 68 charge : 0.0 file : /home/camp/askhl/setups/Au.PBE.gz cutoffs: 1.32(comp), 2.33(filt), 2.81(core), lmax=2 valence states: energy radius 6s(1) -5.728 1.323 6p(0) -0.775 1.323 5d(10) -6.891 1.323 *s 21.484 1.323 *p 26.436 1.323 *d 20.321 1.323 C-setup: name : Carbon id : 4aa54d4b901d75f77cc0ea3eec22967b Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/camp/askhl/setups/C.PBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2) -13.751 0.635 2p(2) -5.284 0.635 *s 13.461 0.635 *p 21.927 0.635 *d 0.000 0.635 O-setup: name : Oxygen id : c7d727ddbf81696289a2bba6bb064aec Z : 8 valence: 6 core : 2 charge : 0.0 file : /home/camp/askhl/setups/O.PBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -23.961 0.741 2p(4) -9.029 0.741 *s 3.251 0.741 *p 18.182 0.741 *d 0.000 0.741 Total Charge: 0.000000 Fermi Temperature: 0.010000 Mode: lcao Eigen Solver: lcao (direct) Diagonalizer: Lapack Inverse Cholesky: Lapack Poisson Solver: GaussSeidel (Mehrstellen finite-difference stencil) Interpolation: 6th Order Reference Energy: -19633809.731714 Gamma Point Calculation Using Domain Decomposition: 2 x 2 x 1 1 k-point in the Irreducible Part of the Brillouin Zone (total: 1) Linear Mixing Parameter: 0.1 Pulay Mixing with 5 Old Densities Damping of Long Wave Oscillations: 100 Convergence Criteria: Total Energy Change per Atom: 0.001 eV / atom Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 250 Bands to Converge: Occupied States Only Number of Valence Electrons: 428 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 08:01:32 -78.95336 5 5 iter: 2 08:01:54 -2.8 -78.92223 4 4 iter: 3 08:02:14 -3.0 -78.91857 2 3 iter: 4 08:02:34 -3.1 -78.91633 2 3 iter: 5 08:02:54 -3.3 -78.91654 2 3 iter: 6 08:03:14 -3.6 -78.91547 2 3 iter: 7 08:03:32 -3.9 -78.91608 2 2 iter: 8 08:03:51 -4.1 -78.91642 2 2 ------------------------------------ Converged After 8 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -19633809.73171) ------------------------- Kinetic: -478.33222 Potential: +455.59188 External: +0.00000 XC: -57.48506 Entropy (-ST): -0.00103 Local: +1.30949 ------------------------- Free Energy: -78.91693 Zero Kelvin: -78.91642 Fermi Level: -4.37494645198 Band Eigenvalues Occupancy 0 -27.63077 2.00000 1 -14.63612 2.00000 2 -12.94874 2.00000 3 -11.92811 2.00000 4 -11.78689 2.00000 5 -11.74854 2.00000 6 -11.59016 2.00000 7 -11.39137 2.00000 8 -10.97414 2.00000 9 -10.96565 2.00000 10 -10.95745 2.00000 11 -10.91321 2.00000 12 -10.82183 2.00000 13 -10.74660 2.00000 14 -10.73095 2.00000 15 -10.69118 2.00000 16 -10.67209 2.00000 17 -10.65353 2.00000 18 -10.61527 2.00000 19 -10.49845 2.00000 20 -10.46542 2.00000 21 -10.43210 2.00000 22 -10.33485 2.00000 23 -10.28932 2.00000 24 -10.25586 2.00000 25 -10.18648 2.00000 26 -10.13836 2.00000 27 -10.12695 2.00000 28 -10.09882 2.00000 29 -10.05549 2.00000 30 -10.02663 2.00000 31 -10.00259 2.00000 32 -9.96077 2.00000 33 -9.95693 2.00000 34 -9.94745 2.00000 35 -9.90989 2.00000 36 -9.90245 2.00000 37 -9.88837 2.00000 38 -9.88160 2.00000 39 -9.87413 2.00000 40 -9.85761 2.00000 41 -9.85278 2.00000 42 -9.82577 2.00000 43 -9.78617 2.00000 44 -9.75670 2.00000 45 -9.70240 2.00000 46 -9.66915 2.00000 47 -9.64985 2.00000 48 -9.53674 2.00000 49 -9.50715 2.00000 50 -9.50293 2.00000 51 -9.49547 2.00000 52 -9.49353 2.00000 53 -9.45062 2.00000 54 -9.35748 2.00000 55 -9.28153 2.00000 56 -9.26753 2.00000 57 -9.25598 2.00000 58 -9.23562 2.00000 59 -9.21482 2.00000 60 -9.20875 2.00000 61 -9.16489 2.00000 62 -9.14416 2.00000 63 -9.13742 2.00000 64 -9.12127 2.00000 65 -9.10975 2.00000 66 -9.09928 2.00000 67 -9.09271 2.00000 68 -9.08775 2.00000 69 -9.06439 2.00000 70 -9.04627 2.00000 71 -9.02346 2.00000 72 -9.01533 2.00000 73 -8.99282 2.00000 74 -8.99013 2.00000 75 -8.96740 2.00000 76 -8.92734 2.00000 77 -8.90840 2.00000 78 -8.86802 2.00000 79 -8.86077 2.00000 80 -8.83019 2.00000 81 -8.81356 2.00000 82 -8.75847 2.00000 83 -8.75551 2.00000 84 -8.71014 2.00000 85 -8.68521 2.00000 86 -8.66746 2.00000 87 -8.65794 2.00000 88 -8.64669 2.00000 89 -8.55881 2.00000 90 -8.54273 2.00000 91 -8.52411 2.00000 92 -8.51780 2.00000 93 -8.46174 2.00000 94 -8.43540 2.00000 95 -8.42945 2.00000 96 -8.39325 2.00000 97 -8.35821 2.00000 98 -8.33979 2.00000 99 -8.31797 2.00000 100 -8.29349 2.00000 101 -8.28725 2.00000 102 -8.27355 2.00000 103 -8.26670 2.00000 104 -8.25439 2.00000 105 -8.24783 2.00000 106 -8.22113 2.00000 107 -8.18797 2.00000 108 -8.16350 2.00000 109 -8.16116 2.00000 110 -8.15542 2.00000 111 -8.12702 2.00000 112 -8.11339 2.00000 113 -8.10485 2.00000 114 -8.08524 2.00000 115 -8.06609 2.00000 116 -8.05556 2.00000 117 -8.03051 2.00000 118 -8.01842 2.00000 119 -7.98416 2.00000 120 -7.95096 2.00000 121 -7.94468 2.00000 122 -7.92169 2.00000 123 -7.90753 2.00000 124 -7.89527 2.00000 125 -7.71157 2.00000 126 -7.64342 2.00000 127 -7.60578 2.00000 128 -7.60436 2.00000 129 -7.58427 2.00000 130 -7.57241 2.00000 131 -7.55410 2.00000 132 -7.54373 2.00000 133 -7.52991 2.00000 134 -7.49567 2.00000 135 -7.47214 2.00000 136 -7.46697 2.00000 137 -7.43275 2.00000 138 -7.42629 2.00000 139 -7.41934 2.00000 140 -7.39014 2.00000 141 -7.37134 2.00000 142 -7.33062 2.00000 143 -7.32019 2.00000 144 -7.28514 2.00000 145 -7.26973 2.00000 146 -7.26299 2.00000 147 -7.25366 2.00000 148 -7.24545 2.00000 149 -7.23561 2.00000 150 -7.21751 2.00000 151 -7.18873 2.00000 152 -7.16502 2.00000 153 -7.16092 2.00000 154 -7.15373 2.00000 155 -7.13580 2.00000 156 -7.11087 2.00000 157 -7.10112 2.00000 158 -7.06411 2.00000 159 -7.04461 2.00000 160 -7.00976 2.00000 161 -7.00918 2.00000 162 -7.00189 2.00000 163 -6.99766 2.00000 164 -6.98778 2.00000 165 -6.97382 2.00000 166 -6.96595 2.00000 167 -6.95828 2.00000 168 -6.94540 2.00000 169 -6.93643 2.00000 170 -6.93101 2.00000 171 -6.92613 2.00000 172 -6.92439 2.00000 173 -6.91751 2.00000 174 -6.90906 2.00000 175 -6.90708 2.00000 176 -6.89937 2.00000 177 -6.88591 2.00000 178 -6.88496 2.00000 179 -6.87986 2.00000 180 -6.86745 2.00000 181 -6.85839 2.00000 182 -6.85444 2.00000 183 -6.85039 2.00000 184 -6.84127 2.00000 185 -6.83082 2.00000 186 -6.80931 2.00000 187 -6.79982 2.00000 188 -6.76599 2.00000 189 -6.73581 2.00000 190 -6.66351 2.00000 191 -6.64063 2.00000 192 -6.63456 2.00000 193 -6.59728 2.00000 194 -6.58312 2.00000 195 -6.57256 2.00000 196 -6.56219 2.00000 197 -6.54518 2.00000 198 -6.50797 2.00000 199 -6.46557 2.00000 200 -6.44359 2.00000 201 -6.36601 2.00000 202 -6.35572 2.00000 203 -6.34655 2.00000 204 -6.29517 2.00000 205 -5.94356 2.00000 206 -5.90623 2.00000 207 -5.74335 2.00000 208 -5.73425 2.00000 209 -5.70993 2.00000 210 -5.55877 2.00000 211 -5.12206 2.00000 212 -4.51908 2.00000 213 -4.43032 1.99216 214 -4.31956 0.00783 215 -4.25533 0.00001 216 -4.11294 0.00000 217 -4.04815 0.00000 218 -3.97266 0.00000 219 -3.78259 0.00000 220 -3.67335 0.00000 221 -3.60199 0.00000 222 -3.50996 0.00000 223 -2.91934 0.00000 224 -2.87467 0.00000 225 -2.38187 0.00000 226 -2.29867 0.00000 227 -2.16406 0.00000 228 -2.15344 0.00000 229 -1.91639 0.00000 230 -1.82733 0.00000 231 -1.56359 0.00000 232 -1.29342 0.00000 233 -1.07782 0.00000 234 -1.04434 0.00000 235 -0.55106 0.00000 236 -0.50226 0.00000 237 -0.26133 0.00000 238 -0.24040 0.00000 239 0.50312 0.00000 240 0.59058 0.00000 241 0.76586 0.00000 242 0.82308 0.00000 243 1.03393 0.00000 244 1.15176 0.00000 245 1.19206 0.00000 246 1.23214 0.00000 247 1.29455 0.00000 248 1.52846 0.00000 249 1.69487 0.00000 Total Charge: -0.000000 electrons Dipole Moment: [-0.29312033 -0.06931903 -0.09164568] Forces in eV/Ang: 0 Au -0.09882 0.03787 0.17395 1 Au -0.00560 -0.04435 -0.00188 2 Au 0.00194 -0.12459 0.03989 3 Au -0.05647 0.05206 -0.14773 4 Au 0.05681 0.01812 0.02881 5 Au 0.04314 -0.04524 -0.04391 6 Au -0.17153 0.08356 -0.13460 7 Au 0.08116 0.15348 0.02630 8 Au -0.03600 0.10015 -0.03837 9 Au 0.04763 0.03459 0.00992 10 Au 0.12272 0.10142 -0.16391 11 Au 0.05404 -0.00114 -0.11398 12 Au 0.08514 0.03347 -0.03773 13 Au 0.01864 -0.05798 0.00521 14 Au 0.06848 0.11225 -0.06221 15 Au 0.01152 -0.03464 -0.05044 16 Au -0.03416 -0.13078 0.08306 17 Au 0.00924 0.02286 0.04835 18 Au -0.19190 0.05889 0.01023 19 Au -0.01806 -0.01262 -0.07924 20 Au -0.20881 -0.33724 0.18214 21 Au -0.00615 -0.02504 -0.01177 22 Au -0.23793 0.02719 0.18906 23 Au -0.04609 0.07237 0.05917 24 Au 0.01110 0.08620 -0.14341 25 Au -0.07502 -0.03758 -0.09882 26 Au 0.10010 0.04635 0.08413 27 Au 0.03462 0.04994 0.22883 28 Au 0.15888 0.05603 0.04773 29 Au -0.09767 -0.00638 0.10088 30 Au 0.03969 -0.12131 0.13259 31 Au -0.09750 -0.04234 -0.12544 32 Au 0.16826 -0.02811 -0.19785 33 Au -0.01210 0.03288 -0.08137 34 Au -0.08632 -0.06969 0.09088 35 Au 0.03037 0.09003 0.09101 36 Au 0.08823 0.05934 0.07772 37 Au -0.05032 -0.10782 -0.11659 38 C 1.12857 0.36936 0.45092 39 O -0.82743 -0.50318 -0.54552 Forces in eV/Ang: 0 Au -0.09882 0.03787 0.17395 1 Au -0.00560 -0.04435 -0.00188 2 Au 0.00194 -0.12459 0.03989 3 Au -0.05647 0.05206 -0.14773 4 Au 0.05681 0.01812 0.02881 5 Au 0.04314 -0.04524 -0.04391 6 Au -0.17153 0.08356 -0.13460 7 Au 0.08116 0.15348 0.02630 8 Au -0.03600 0.10015 -0.03837 9 Au 0.04763 0.03459 0.00992 10 Au 0.12272 0.10142 -0.16391 11 Au 0.05404 -0.00114 -0.11398 12 Au 0.08514 0.03347 -0.03773 13 Au 0.01864 -0.05798 0.00521 14 Au 0.06848 0.11225 -0.06221 15 Au 0.01152 -0.03464 -0.05044 16 Au -0.03416 -0.13078 0.08306 17 Au 0.00924 0.02286 0.04835 18 Au -0.19190 0.05889 0.01023 19 Au -0.01806 -0.01262 -0.07924 20 Au -0.20881 -0.33724 0.18214 21 Au -0.00615 -0.02504 -0.01177 22 Au -0.23793 0.02719 0.18906 23 Au -0.04609 0.07237 0.05917 24 Au 0.01110 0.08620 -0.14341 25 Au -0.07502 -0.03758 -0.09882 26 Au 0.10010 0.04635 0.08413 27 Au 0.03462 0.04994 0.22883 28 Au 0.15888 0.05603 0.04773 29 Au -0.09767 -0.00638 0.10088 30 Au 0.03969 -0.12131 0.13259 31 Au -0.09750 -0.04234 -0.12544 32 Au 0.16826 -0.02811 -0.19785 33 Au -0.01210 0.03288 -0.08137 34 Au -0.08632 -0.06969 0.09088 35 Au 0.03037 0.09003 0.09101 36 Au 0.08823 0.05934 0.07772 37 Au -0.05032 -0.10782 -0.11659 38 C 1.12857 0.36936 0.45092 39 O -0.82743 -0.50318 -0.54552 Positions: 0 Au 11.1025 9.9959 10.0021 1 Au 7.1312 10.0688 10.0368 2 Au 9.0439 12.0294 10.0060 3 Au 9.1363 8.0288 9.9917 4 Au 9.0443 10.0010 12.0161 5 Au 9.1391 10.0207 8.0176 6 Au 9.0572 11.9243 14.1098 7 Au 9.1347 12.0240 5.9706 8 Au 9.0991 8.0309 14.0412 9 Au 9.1338 7.9877 5.9582 10 Au 13.2357 9.9279 12.0355 11 Au 13.1475 10.0048 8.0120 12 Au 5.0905 9.9979 12.0502 13 Au 5.1759 10.0447 8.0279 14 Au 11.0111 14.0017 10.0393 15 Au 11.1252 5.9762 10.0122 16 Au 7.0835 14.1141 9.9894 17 Au 7.1860 5.9435 10.0266 18 Au 9.0346 14.0223 12.1008 19 Au 9.0746 14.0283 7.9725 20 Au 9.1563 6.0542 12.0295 21 Au 9.1429 5.9721 7.9808 22 Au 11.1534 10.0169 13.9319 23 Au 11.1391 10.0090 5.9835 24 Au 7.0150 9.9418 14.1094 25 Au 7.1756 10.0464 5.9691 26 Au 13.1507 12.0816 9.9810 27 Au 13.1542 7.9542 9.9379 28 Au 5.0939 12.0682 10.0078 29 Au 5.2174 8.0269 9.9894 30 Au 11.1671 12.1341 12.1145 31 Au 11.2443 12.1330 7.9255 32 Au 11.2705 7.9087 12.1126 33 Au 11.2529 7.8632 7.8580 34 Au 6.9691 12.1450 12.1708 35 Au 6.8942 12.2598 7.7659 36 Au 6.8835 7.7611 12.2490 37 Au 7.0436 7.8825 7.8663 38 C 14.4183 11.7164 11.7184 39 O 15.2763 12.3039 12.3038 .------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | Au | | | Au Au | | | Au Au O | | | Au Au C | | | Au AuAu Au Au | | | AuAu Au Au Au | | | AuAu Au | | | Au | | | Au Au Au AuAu | | | AuAu Au Au Au | | | Au AuAu | | | Au | | | Au Au | | .--------------Au--------------------------------. | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / |/ / *------------------------------------------------* Unit Cell: Periodic Length Points Spacing ----------------------------------------- x-axis no 20.0000 112 0.1786 y-axis no 20.0000 112 0.1786 z-axis no 20.0000 112 0.1786 Using the PBE Exchange-Correlation Functional. Spin-Paired Calculation Au-setup: name : Gold id : b12133f335f6ca0d89c4b1ccaa844e9a Z : 79 valence: 11 core : 68 charge : 0.0 file : /home/camp/askhl/setups/Au.PBE.gz cutoffs: 1.32(comp), 2.33(filt), 2.81(core), lmax=2 valence states: energy radius 6s(1) -5.728 1.323 6p(0) -0.775 1.323 5d(10) -6.891 1.323 *s 21.484 1.323 *p 26.436 1.323 *d 20.321 1.323 C-setup: name : Carbon id : 4aa54d4b901d75f77cc0ea3eec22967b Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/camp/askhl/setups/C.PBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2) -13.751 0.635 2p(2) -5.284 0.635 *s 13.461 0.635 *p 21.927 0.635 *d 0.000 0.635 O-setup: name : Oxygen id : c7d727ddbf81696289a2bba6bb064aec Z : 8 valence: 6 core : 2 charge : 0.0 file : /home/camp/askhl/setups/O.PBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -23.961 0.741 2p(4) -9.029 0.741 *s 3.251 0.741 *p 18.182 0.741 *d 0.000 0.741 Total Charge: 0.000000 Fermi Temperature: 0.010000 Mode: lcao Eigen Solver: lcao (direct) Diagonalizer: Lapack Inverse Cholesky: Lapack Poisson Solver: GaussSeidel (Mehrstellen finite-difference stencil) Interpolation: 6th Order Reference Energy: -19633809.731714 Gamma Point Calculation Using Domain Decomposition: 2 x 2 x 1 1 k-point in the Irreducible Part of the Brillouin Zone (total: 1) Linear Mixing Parameter: 0.1 Pulay Mixing with 5 Old Densities Damping of Long Wave Oscillations: 100 Convergence Criteria: Total Energy Change per Atom: 0.001 eV / atom Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 250 Bands to Converge: Occupied States Only Number of Valence Electrons: 428 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 08:04:44 -78.96392 2 5 iter: 2 08:05:04 -3.2 -78.95840 3 3 iter: 3 08:05:23 -3.4 -78.95713 2 2 iter: 4 08:05:42 -3.5 -78.95712 2 2 iter: 5 08:06:01 -3.8 -78.95747 2 2 iter: 6 08:06:20 -4.0 -78.95739 2 2 iter: 7 08:06:38 -4.3 -78.95784 2 2 ------------------------------------ Converged After 7 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -19633809.73171) ------------------------- Kinetic: -479.19842 Potential: +456.38576 External: +0.00000 XC: -57.44938 Entropy (-ST): -0.00077 Local: +1.30458 ------------------------- Free Energy: -78.95823 Zero Kelvin: -78.95784 Fermi Level: -4.36698504251 Band Eigenvalues Occupancy 0 -27.76801 2.00000 1 -14.62643 2.00000 2 -12.94820 2.00000 3 -11.95247 2.00000 4 -11.77827 2.00000 5 -11.74726 2.00000 6 -11.58946 2.00000 7 -11.42779 2.00000 8 -11.01458 2.00000 9 -10.97752 2.00000 10 -10.95345 2.00000 11 -10.90812 2.00000 12 -10.81856 2.00000 13 -10.74062 2.00000 14 -10.72256 2.00000 15 -10.69226 2.00000 16 -10.66730 2.00000 17 -10.64948 2.00000 18 -10.62146 2.00000 19 -10.48736 2.00000 20 -10.45714 2.00000 21 -10.43284 2.00000 22 -10.33088 2.00000 23 -10.28491 2.00000 24 -10.25102 2.00000 25 -10.16419 2.00000 26 -10.12857 2.00000 27 -10.11763 2.00000 28 -10.08009 2.00000 29 -10.04303 2.00000 30 -10.01692 2.00000 31 -9.99601 2.00000 32 -9.95657 2.00000 33 -9.95194 2.00000 34 -9.94043 2.00000 35 -9.90433 2.00000 36 -9.89252 2.00000 37 -9.88221 2.00000 38 -9.87401 2.00000 39 -9.86855 2.00000 40 -9.85817 2.00000 41 -9.84873 2.00000 42 -9.82124 2.00000 43 -9.77754 2.00000 44 -9.74819 2.00000 45 -9.69949 2.00000 46 -9.66076 2.00000 47 -9.65128 2.00000 48 -9.52367 2.00000 49 -9.49945 2.00000 50 -9.49558 2.00000 51 -9.49190 2.00000 52 -9.48316 2.00000 53 -9.44481 2.00000 54 -9.35689 2.00000 55 -9.26532 2.00000 56 -9.25505 2.00000 57 -9.24904 2.00000 58 -9.22990 2.00000 59 -9.20210 2.00000 60 -9.20071 2.00000 61 -9.15787 2.00000 62 -9.13810 2.00000 63 -9.13141 2.00000 64 -9.11631 2.00000 65 -9.10996 2.00000 66 -9.09663 2.00000 67 -9.09598 2.00000 68 -9.08477 2.00000 69 -9.06189 2.00000 70 -9.04223 2.00000 71 -9.02046 2.00000 72 -9.01101 2.00000 73 -8.98980 2.00000 74 -8.98673 2.00000 75 -8.97094 2.00000 76 -8.92872 2.00000 77 -8.91276 2.00000 78 -8.87138 2.00000 79 -8.85663 2.00000 80 -8.83361 2.00000 81 -8.81875 2.00000 82 -8.75994 2.00000 83 -8.75505 2.00000 84 -8.72201 2.00000 85 -8.68186 2.00000 86 -8.66926 2.00000 87 -8.65356 2.00000 88 -8.64318 2.00000 89 -8.56010 2.00000 90 -8.54228 2.00000 91 -8.51768 2.00000 92 -8.51105 2.00000 93 -8.46048 2.00000 94 -8.42922 2.00000 95 -8.42071 2.00000 96 -8.39169 2.00000 97 -8.35522 2.00000 98 -8.33732 2.00000 99 -8.32040 2.00000 100 -8.28811 2.00000 101 -8.27810 2.00000 102 -8.26698 2.00000 103 -8.26041 2.00000 104 -8.25246 2.00000 105 -8.23905 2.00000 106 -8.21700 2.00000 107 -8.17786 2.00000 108 -8.15740 2.00000 109 -8.14968 2.00000 110 -8.14533 2.00000 111 -8.11752 2.00000 112 -8.10106 2.00000 113 -8.09883 2.00000 114 -8.07652 2.00000 115 -8.06073 2.00000 116 -8.05156 2.00000 117 -8.02850 2.00000 118 -8.01841 2.00000 119 -7.98398 2.00000 120 -7.94424 2.00000 121 -7.93750 2.00000 122 -7.92308 2.00000 123 -7.90451 2.00000 124 -7.88980 2.00000 125 -7.70072 2.00000 126 -7.63502 2.00000 127 -7.60056 2.00000 128 -7.59850 2.00000 129 -7.57847 2.00000 130 -7.56995 2.00000 131 -7.55159 2.00000 132 -7.54154 2.00000 133 -7.52665 2.00000 134 -7.48903 2.00000 135 -7.47427 2.00000 136 -7.46625 2.00000 137 -7.43056 2.00000 138 -7.42391 2.00000 139 -7.41301 2.00000 140 -7.38856 2.00000 141 -7.36737 2.00000 142 -7.32740 2.00000 143 -7.31564 2.00000 144 -7.28284 2.00000 145 -7.26890 2.00000 146 -7.25761 2.00000 147 -7.24977 2.00000 148 -7.24082 2.00000 149 -7.23667 2.00000 150 -7.21594 2.00000 151 -7.18843 2.00000 152 -7.16306 2.00000 153 -7.15805 2.00000 154 -7.15487 2.00000 155 -7.13375 2.00000 156 -7.10852 2.00000 157 -7.10078 2.00000 158 -7.05861 2.00000 159 -7.04076 2.00000 160 -7.01191 2.00000 161 -7.00573 2.00000 162 -7.00288 2.00000 163 -6.99621 2.00000 164 -6.98648 2.00000 165 -6.96890 2.00000 166 -6.96609 2.00000 167 -6.95714 2.00000 168 -6.93984 2.00000 169 -6.93300 2.00000 170 -6.92669 2.00000 171 -6.92262 2.00000 172 -6.92006 2.00000 173 -6.91642 2.00000 174 -6.90683 2.00000 175 -6.90592 2.00000 176 -6.89763 2.00000 177 -6.88412 2.00000 178 -6.88173 2.00000 179 -6.88082 2.00000 180 -6.86638 2.00000 181 -6.85939 2.00000 182 -6.85419 2.00000 183 -6.84477 2.00000 184 -6.84079 2.00000 185 -6.82973 2.00000 186 -6.80515 2.00000 187 -6.79818 2.00000 188 -6.76454 2.00000 189 -6.73893 2.00000 190 -6.66257 2.00000 191 -6.63677 2.00000 192 -6.62943 2.00000 193 -6.59513 2.00000 194 -6.57745 2.00000 195 -6.57356 2.00000 196 -6.56214 2.00000 197 -6.54760 2.00000 198 -6.50631 2.00000 199 -6.46021 2.00000 200 -6.44205 2.00000 201 -6.35828 2.00000 202 -6.34778 2.00000 203 -6.34348 2.00000 204 -6.29735 2.00000 205 -5.94769 2.00000 206 -5.91449 2.00000 207 -5.73362 2.00000 208 -5.73010 2.00000 209 -5.70563 2.00000 210 -5.55711 2.00000 211 -5.12742 2.00000 212 -4.51645 2.00000 213 -4.42573 1.99439 214 -4.30822 0.00559 215 -4.24887 0.00001 216 -4.11667 0.00000 217 -4.04353 0.00000 218 -3.96682 0.00000 219 -3.78510 0.00000 220 -3.66762 0.00000 221 -3.60340 0.00000 222 -3.51817 0.00000 223 -2.93044 0.00000 224 -2.86840 0.00000 225 -2.38235 0.00000 226 -2.28319 0.00000 227 -2.14548 0.00000 228 -2.13982 0.00000 229 -1.91125 0.00000 230 -1.83702 0.00000 231 -1.56548 0.00000 232 -1.29636 0.00000 233 -1.08449 0.00000 234 -1.04825 0.00000 235 -0.54010 0.00000 236 -0.49384 0.00000 237 -0.25010 0.00000 238 -0.23080 0.00000 239 0.50049 0.00000 240 0.58795 0.00000 241 0.77200 0.00000 242 0.81929 0.00000 243 1.03161 0.00000 244 1.15666 0.00000 245 1.19218 0.00000 246 1.24347 0.00000 247 1.30678 0.00000 248 1.54463 0.00000 249 1.69662 0.00000 Total Charge: 0.000000 electrons Dipole Moment: [-0.27806278 -0.06216687 -0.08395863] Forces in eV/Ang: 0 Au 0.02341 0.01691 0.08980 1 Au -0.06280 -0.05614 0.02176 2 Au -0.01148 -0.07017 0.07446 3 Au -0.07710 -0.04826 0.02737 4 Au 0.02546 0.00902 0.00895 5 Au 0.01506 0.01426 -0.10695 6 Au -0.04298 0.11127 -0.12256 7 Au 0.02766 0.17505 0.04063 8 Au 0.00444 -0.01194 -0.06032 9 Au 0.03011 -0.01056 0.02995 10 Au 0.04494 0.07584 -0.07560 11 Au -0.02192 0.02669 -0.09700 12 Au 0.10432 0.04828 -0.03617 13 Au 0.07537 -0.08620 -0.03704 14 Au 0.05903 0.08669 -0.01205 15 Au 0.04154 -0.01214 -0.06304 16 Au -0.10898 -0.13609 0.08788 17 Au -0.02742 0.06904 0.06336 18 Au -0.02283 0.00215 0.02912 19 Au 0.00587 -0.00601 -0.11796 20 Au -0.16923 -0.16922 0.16365 21 Au -0.01063 -0.02067 -0.07517 22 Au -0.11291 0.00967 0.08941 23 Au 0.00729 0.02174 0.06261 24 Au -0.04823 0.09184 -0.11476 25 Au -0.11973 -0.03361 -0.01538 26 Au 0.13264 0.04339 0.07073 27 Au 0.01469 0.00675 0.17854 28 Au 0.18152 0.07735 0.08626 29 Au -0.03088 -0.02389 0.07406 30 Au -0.09476 -0.02448 0.17364 31 Au -0.05086 -0.04608 -0.08028 32 Au 0.08133 0.01278 -0.10851 33 Au 0.02950 0.04816 -0.04435 34 Au -0.15099 -0.09895 -0.02843 35 Au 0.02541 0.02055 0.03761 36 Au 0.07239 0.00715 -0.02039 37 Au -0.09069 -0.05165 -0.09816 38 C 0.68960 0.13102 0.16176 39 O -0.44970 -0.23076 -0.26780 Forces in eV/Ang: 0 Au 0.02341 0.01691 0.08980 1 Au -0.06280 -0.05614 0.02176 2 Au -0.01148 -0.07017 0.07446 3 Au -0.07710 -0.04826 0.02737 4 Au 0.02546 0.00902 0.00895 5 Au 0.01506 0.01426 -0.10695 6 Au -0.04298 0.11127 -0.12256 7 Au 0.02766 0.17505 0.04063 8 Au 0.00444 -0.01194 -0.06032 9 Au 0.03011 -0.01056 0.02995 10 Au 0.04494 0.07584 -0.07560 11 Au -0.02192 0.02669 -0.09700 12 Au 0.10432 0.04828 -0.03617 13 Au 0.07537 -0.08620 -0.03704 14 Au 0.05903 0.08669 -0.01205 15 Au 0.04154 -0.01214 -0.06304 16 Au -0.10898 -0.13609 0.08788 17 Au -0.02742 0.06904 0.06336 18 Au -0.02283 0.00215 0.02912 19 Au 0.00587 -0.00601 -0.11796 20 Au -0.16923 -0.16922 0.16365 21 Au -0.01063 -0.02067 -0.07517 22 Au -0.11291 0.00967 0.08941 23 Au 0.00729 0.02174 0.06261 24 Au -0.04823 0.09184 -0.11476 25 Au -0.11973 -0.03361 -0.01538 26 Au 0.13264 0.04339 0.07073 27 Au 0.01469 0.00675 0.17854 28 Au 0.18152 0.07735 0.08626 29 Au -0.03088 -0.02389 0.07406 30 Au -0.09476 -0.02448 0.17364 31 Au -0.05086 -0.04608 -0.08028 32 Au 0.08133 0.01278 -0.10851 33 Au 0.02950 0.04816 -0.04435 34 Au -0.15099 -0.09895 -0.02843 35 Au 0.02541 0.02055 0.03761 36 Au 0.07239 0.00715 -0.02039 37 Au -0.09069 -0.05165 -0.09816 38 C 0.68960 0.13102 0.16176 39 O -0.44970 -0.23076 -0.26780 Positions: 0 Au 11.0873 10.0149 10.0216 1 Au 7.1257 10.0583 10.0385 2 Au 9.0213 12.0257 10.0106 3 Au 9.1285 8.0295 9.9906 4 Au 9.0207 10.0067 12.0198 5 Au 9.1268 10.0246 8.0194 6 Au 9.0234 11.9439 14.1015 7 Au 9.1309 12.0363 5.9736 8 Au 9.0727 8.0308 14.0395 9 Au 9.1359 7.9874 5.9663 10 Au 13.2163 9.9435 12.0502 11 Au 13.1474 10.0089 8.0153 12 Au 5.0871 9.9856 12.0377 13 Au 5.1775 10.0284 8.0175 14 Au 10.9976 13.9955 10.0435 15 Au 11.1226 5.9828 10.0114 16 Au 7.0615 14.1129 9.9939 17 Au 7.1875 5.9466 10.0290 18 Au 9.0000 14.0371 12.0874 19 Au 9.0571 14.0317 7.9855 20 Au 9.1418 6.0255 12.0408 21 Au 9.1386 5.9733 7.9829 22 Au 11.1160 10.0234 13.9446 23 Au 11.1300 10.0127 5.9923 24 Au 7.0024 9.9626 14.1105 25 Au 7.1694 10.0472 5.9608 26 Au 13.1510 12.0893 9.9958 27 Au 13.1473 7.9778 9.9686 28 Au 5.0909 12.0538 9.9963 29 Au 5.2081 8.0202 9.9841 30 Au 11.1462 12.1433 12.1345 31 Au 11.2330 12.1313 7.9332 32 Au 11.2574 7.9193 12.1132 33 Au 11.2482 7.8768 7.8705 34 Au 6.9324 12.1570 12.1814 35 Au 6.8923 12.2610 7.7639 36 Au 6.8852 7.7591 12.2521 37 Au 7.0297 7.8680 7.8543 38 C 14.4262 11.7069 11.7116 39 O 15.2478 12.3238 12.3236 .------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | Au | | | Au Au | | | Au Au O | | | Au Au C | | | Au AuAu Au Au | | | AuAu Au Au Au | | | Au Au Au | | | Au | | | Au Au Au AuAu | | | AuAu Au Au Au | | | Au AuAu | | | Au | | | Au Au | | .--------------Au--------------------------------. | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / |/ / *------------------------------------------------* Unit Cell: Periodic Length Points Spacing ----------------------------------------- x-axis no 20.0000 112 0.1786 y-axis no 20.0000 112 0.1786 z-axis no 20.0000 112 0.1786 Using the PBE Exchange-Correlation Functional. Spin-Paired Calculation Au-setup: name : Gold id : b12133f335f6ca0d89c4b1ccaa844e9a Z : 79 valence: 11 core : 68 charge : 0.0 file : /home/camp/askhl/setups/Au.PBE.gz cutoffs: 1.32(comp), 2.33(filt), 2.81(core), lmax=2 valence states: energy radius 6s(1) -5.728 1.323 6p(0) -0.775 1.323 5d(10) -6.891 1.323 *s 21.484 1.323 *p 26.436 1.323 *d 20.321 1.323 C-setup: name : Carbon id : 4aa54d4b901d75f77cc0ea3eec22967b Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/camp/askhl/setups/C.PBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2) -13.751 0.635 2p(2) -5.284 0.635 *s 13.461 0.635 *p 21.927 0.635 *d 0.000 0.635 O-setup: name : Oxygen id : c7d727ddbf81696289a2bba6bb064aec Z : 8 valence: 6 core : 2 charge : 0.0 file : /home/camp/askhl/setups/O.PBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -23.961 0.741 2p(4) -9.029 0.741 *s 3.251 0.741 *p 18.182 0.741 *d 0.000 0.741 Total Charge: 0.000000 Fermi Temperature: 0.010000 Mode: lcao Eigen Solver: lcao (direct) Diagonalizer: Lapack Inverse Cholesky: Lapack Poisson Solver: GaussSeidel (Mehrstellen finite-difference stencil) Interpolation: 6th Order Reference Energy: -19633809.731714 Gamma Point Calculation Using Domain Decomposition: 2 x 2 x 1 1 k-point in the Irreducible Part of the Brillouin Zone (total: 1) Linear Mixing Parameter: 0.1 Pulay Mixing with 5 Old Densities Damping of Long Wave Oscillations: 100 Convergence Criteria: Total Energy Change per Atom: 0.001 eV / atom Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 250 Bands to Converge: Occupied States Only Number of Valence Electrons: 428 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 08:07:32 -78.99851 3 5 iter: 2 08:07:52 -3.1 -78.99444 3 3 iter: 3 08:08:10 -3.4 -78.99320 2 2 iter: 4 08:08:29 -3.5 -78.99286 2 2 iter: 5 08:08:48 -3.7 -78.99298 1 2 iter: 6 08:09:07 -4.0 -78.99304 2 2 iter: 7 08:09:25 -4.2 -78.99306 2 2 ------------------------------------ Converged After 7 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -19633809.73171) ------------------------- Kinetic: -480.86059 Potential: +457.86522 External: +0.00000 XC: -57.28071 Entropy (-ST): -0.00089 Local: +1.28346 ------------------------- Free Energy: -78.99350 Zero Kelvin: -78.99306 Fermi Level: -4.36583176459 Band Eigenvalues Occupancy 0 -27.70305 2.00000 1 -14.63384 2.00000 2 -12.95070 2.00000 3 -11.93898 2.00000 4 -11.77143 2.00000 5 -11.74721 2.00000 6 -11.58764 2.00000 7 -11.41495 2.00000 8 -10.98954 2.00000 9 -10.97905 2.00000 10 -10.95363 2.00000 11 -10.89922 2.00000 12 -10.82279 2.00000 13 -10.74429 2.00000 14 -10.71444 2.00000 15 -10.70179 2.00000 16 -10.66541 2.00000 17 -10.64724 2.00000 18 -10.61816 2.00000 19 -10.47932 2.00000 20 -10.45609 2.00000 21 -10.43579 2.00000 22 -10.32813 2.00000 23 -10.28506 2.00000 24 -10.25844 2.00000 25 -10.15782 2.00000 26 -10.12366 2.00000 27 -10.11323 2.00000 28 -10.07339 2.00000 29 -10.04104 2.00000 30 -10.01097 2.00000 31 -9.99756 2.00000 32 -9.95993 2.00000 33 -9.95353 2.00000 34 -9.93897 2.00000 35 -9.90510 2.00000 36 -9.89047 2.00000 37 -9.88068 2.00000 38 -9.87824 2.00000 39 -9.87033 2.00000 40 -9.86528 2.00000 41 -9.85075 2.00000 42 -9.82439 2.00000 43 -9.77948 2.00000 44 -9.74627 2.00000 45 -9.70451 2.00000 46 -9.65981 2.00000 47 -9.65227 2.00000 48 -9.51848 2.00000 49 -9.50200 2.00000 50 -9.49231 2.00000 51 -9.48946 2.00000 52 -9.48380 2.00000 53 -9.44930 2.00000 54 -9.36186 2.00000 55 -9.26320 2.00000 56 -9.25289 2.00000 57 -9.24930 2.00000 58 -9.22623 2.00000 59 -9.20116 2.00000 60 -9.19043 2.00000 61 -9.15592 2.00000 62 -9.14630 2.00000 63 -9.13210 2.00000 64 -9.12154 2.00000 65 -9.11196 2.00000 66 -9.10398 2.00000 67 -9.10133 2.00000 68 -9.08569 2.00000 69 -9.06609 2.00000 70 -9.04288 2.00000 71 -9.02552 2.00000 72 -9.01124 2.00000 73 -8.99434 2.00000 74 -8.98902 2.00000 75 -8.97639 2.00000 76 -8.93227 2.00000 77 -8.92097 2.00000 78 -8.88084 2.00000 79 -8.86112 2.00000 80 -8.83809 2.00000 81 -8.82416 2.00000 82 -8.75866 2.00000 83 -8.75608 2.00000 84 -8.72848 2.00000 85 -8.68334 2.00000 86 -8.67399 2.00000 87 -8.65486 2.00000 88 -8.64462 2.00000 89 -8.56854 2.00000 90 -8.55325 2.00000 91 -8.51735 2.00000 92 -8.50994 2.00000 93 -8.46318 2.00000 94 -8.42904 2.00000 95 -8.41665 2.00000 96 -8.39894 2.00000 97 -8.35855 2.00000 98 -8.34836 2.00000 99 -8.32081 2.00000 100 -8.29182 2.00000 101 -8.27380 2.00000 102 -8.26676 2.00000 103 -8.25703 2.00000 104 -8.25271 2.00000 105 -8.23626 2.00000 106 -8.22398 2.00000 107 -8.17586 2.00000 108 -8.16554 2.00000 109 -8.14851 2.00000 110 -8.13915 2.00000 111 -8.11658 2.00000 112 -8.09649 2.00000 113 -8.09459 2.00000 114 -8.07217 2.00000 115 -8.05930 2.00000 116 -8.05486 2.00000 117 -8.03261 2.00000 118 -8.02291 2.00000 119 -7.98901 2.00000 120 -7.94686 2.00000 121 -7.93849 2.00000 122 -7.92932 2.00000 123 -7.91008 2.00000 124 -7.89535 2.00000 125 -7.70679 2.00000 126 -7.63392 2.00000 127 -7.60250 2.00000 128 -7.59957 2.00000 129 -7.57951 2.00000 130 -7.56997 2.00000 131 -7.55577 2.00000 132 -7.54427 2.00000 133 -7.52990 2.00000 134 -7.48980 2.00000 135 -7.48433 2.00000 136 -7.46672 2.00000 137 -7.44132 2.00000 138 -7.42987 2.00000 139 -7.41177 2.00000 140 -7.39193 2.00000 141 -7.37262 2.00000 142 -7.32690 2.00000 143 -7.31957 2.00000 144 -7.28593 2.00000 145 -7.27423 2.00000 146 -7.26327 2.00000 147 -7.25538 2.00000 148 -7.24230 2.00000 149 -7.24097 2.00000 150 -7.22019 2.00000 151 -7.19029 2.00000 152 -7.16715 2.00000 153 -7.16150 2.00000 154 -7.15779 2.00000 155 -7.13922 2.00000 156 -7.11041 2.00000 157 -7.10514 2.00000 158 -7.05589 2.00000 159 -7.04355 2.00000 160 -7.01709 2.00000 161 -7.01350 2.00000 162 -7.00665 2.00000 163 -6.99659 2.00000 164 -6.98901 2.00000 165 -6.97767 2.00000 166 -6.96598 2.00000 167 -6.95958 2.00000 168 -6.94148 2.00000 169 -6.93492 2.00000 170 -6.93087 2.00000 171 -6.92515 2.00000 172 -6.92402 2.00000 173 -6.91872 2.00000 174 -6.91007 2.00000 175 -6.90843 2.00000 176 -6.89913 2.00000 177 -6.88912 2.00000 178 -6.88540 2.00000 179 -6.88116 2.00000 180 -6.87119 2.00000 181 -6.86440 2.00000 182 -6.85836 2.00000 183 -6.84835 2.00000 184 -6.84499 2.00000 185 -6.83675 2.00000 186 -6.80668 2.00000 187 -6.80102 2.00000 188 -6.76817 2.00000 189 -6.74469 2.00000 190 -6.66682 2.00000 191 -6.63857 2.00000 192 -6.62740 2.00000 193 -6.59917 2.00000 194 -6.57930 2.00000 195 -6.57395 2.00000 196 -6.56705 2.00000 197 -6.55331 2.00000 198 -6.51238 2.00000 199 -6.46224 2.00000 200 -6.44541 2.00000 201 -6.35768 2.00000 202 -6.35045 2.00000 203 -6.34525 2.00000 204 -6.30409 2.00000 205 -5.95465 2.00000 206 -5.91675 2.00000 207 -5.73542 2.00000 208 -5.72615 2.00000 209 -5.70841 2.00000 210 -5.56203 2.00000 211 -5.13473 2.00000 212 -4.52620 2.00000 213 -4.42293 1.99339 214 -4.30871 0.00659 215 -4.24801 0.00002 216 -4.12204 0.00000 217 -4.04129 0.00000 218 -3.96776 0.00000 219 -3.78378 0.00000 220 -3.67045 0.00000 221 -3.60936 0.00000 222 -3.52526 0.00000 223 -2.95033 0.00000 224 -2.87512 0.00000 225 -2.38384 0.00000 226 -2.26779 0.00000 227 -2.14046 0.00000 228 -2.12298 0.00000 229 -1.90536 0.00000 230 -1.84972 0.00000 231 -1.56846 0.00000 232 -1.31478 0.00000 233 -1.09471 0.00000 234 -1.05488 0.00000 235 -0.53155 0.00000 236 -0.49413 0.00000 237 -0.24574 0.00000 238 -0.23211 0.00000 239 0.50647 0.00000 240 0.58328 0.00000 241 0.77976 0.00000 242 0.80995 0.00000 243 1.03214 0.00000 244 1.14617 0.00000 245 1.18697 0.00000 246 1.25185 0.00000 247 1.30774 0.00000 248 1.54642 0.00000 249 1.69347 0.00000 Total Charge: -0.000000 electrons Dipole Moment: [-0.29320607 -0.06994379 -0.08703536] Forces in eV/Ang: 0 Au 0.04352 -0.01375 -0.01861 1 Au -0.13195 -0.05899 -0.02313 2 Au 0.01710 0.02223 0.10292 3 Au -0.02266 -0.07045 0.09080 4 Au 0.05679 -0.00318 0.03938 5 Au 0.02643 -0.01884 -0.10934 6 Au 0.00205 0.14783 -0.08825 7 Au 0.00446 0.13161 0.02558 8 Au 0.07067 -0.03602 -0.05950 9 Au -0.00359 0.00125 0.01561 10 Au 0.05184 0.08144 -0.00234 11 Au -0.06654 0.03402 -0.04259 12 Au 0.09143 0.05988 0.00518 13 Au 0.07008 -0.02766 -0.02900 14 Au 0.05964 0.04812 0.00460 15 Au 0.00932 0.01574 0.00084 16 Au -0.14055 -0.12390 0.06751 17 Au -0.06554 0.04974 0.05459 18 Au 0.02016 -0.03355 0.04265 19 Au 0.05334 -0.00913 -0.11323 20 Au -0.05742 -0.03400 0.11262 21 Au 0.00858 -0.02281 -0.08349 22 Au -0.09823 -0.00418 0.06220 23 Au 0.01925 0.04916 0.04777 24 Au -0.09375 0.02002 -0.09739 25 Au -0.06299 -0.02785 -0.00198 26 Au 0.05274 0.04539 -0.00940 27 Au -0.01013 -0.02296 0.05919 28 Au 0.16018 0.07979 0.08463 29 Au -0.00881 -0.04926 0.09640 30 Au -0.07134 0.01023 0.10353 31 Au -0.01574 -0.03408 -0.05025 32 Au -0.05047 -0.05627 -0.04586 33 Au 0.04813 0.04712 0.01526 34 Au -0.14399 -0.09154 -0.06224 35 Au -0.03664 -0.03722 0.02658 36 Au 0.00504 0.01013 -0.06840 37 Au -0.04064 -0.03309 -0.09187 38 C 0.75749 0.39216 0.41627 39 O -0.57207 -0.40119 -0.41095 Forces in eV/Ang: 0 Au 0.04352 -0.01375 -0.01861 1 Au -0.13195 -0.05899 -0.02313 2 Au 0.01710 0.02223 0.10292 3 Au -0.02266 -0.07045 0.09080 4 Au 0.05679 -0.00318 0.03938 5 Au 0.02643 -0.01884 -0.10934 6 Au 0.00205 0.14783 -0.08825 7 Au 0.00446 0.13161 0.02558 8 Au 0.07067 -0.03602 -0.05950 9 Au -0.00359 0.00125 0.01561 10 Au 0.05184 0.08144 -0.00234 11 Au -0.06654 0.03402 -0.04259 12 Au 0.09143 0.05988 0.00518 13 Au 0.07008 -0.02766 -0.02900 14 Au 0.05964 0.04812 0.00460 15 Au 0.00932 0.01574 0.00084 16 Au -0.14055 -0.12390 0.06751 17 Au -0.06554 0.04974 0.05459 18 Au 0.02016 -0.03355 0.04265 19 Au 0.05334 -0.00913 -0.11323 20 Au -0.05742 -0.03400 0.11262 21 Au 0.00858 -0.02281 -0.08349 22 Au -0.09823 -0.00418 0.06220 23 Au 0.01925 0.04916 0.04777 24 Au -0.09375 0.02002 -0.09739 25 Au -0.06299 -0.02785 -0.00198 26 Au 0.05274 0.04539 -0.00940 27 Au -0.01013 -0.02296 0.05919 28 Au 0.16018 0.07979 0.08463 29 Au -0.00881 -0.04926 0.09640 30 Au -0.07134 0.01023 0.10353 31 Au -0.01574 -0.03408 -0.05025 32 Au -0.05047 -0.05627 -0.04586 33 Au 0.04813 0.04712 0.01526 34 Au -0.14399 -0.09154 -0.06224 35 Au -0.03664 -0.03722 0.02658 36 Au 0.00504 0.01013 -0.06840 37 Au -0.04064 -0.03309 -0.09187 38 C 0.75749 0.39216 0.41627 39 O -0.57207 -0.40119 -0.41095 Positions: 0 Au 11.0818 10.0301 10.0375 1 Au 7.1219 10.0505 10.0385 2 Au 9.0089 12.0234 10.0161 3 Au 9.1221 8.0312 9.9937 4 Au 9.0086 10.0113 12.0239 5 Au 9.1227 10.0256 8.0196 6 Au 8.9999 11.9597 14.0932 7 Au 9.1287 12.0491 5.9759 8 Au 9.0596 8.0289 14.0355 9 Au 9.1341 7.9859 5.9697 10 Au 13.2078 9.9550 12.0577 11 Au 13.1456 10.0106 8.0144 12 Au 5.0876 9.9838 12.0343 13 Au 5.1801 10.0155 8.0102 14 Au 10.9961 13.9941 10.0445 15 Au 11.1196 5.9874 10.0075 16 Au 7.0444 14.1072 9.9982 17 Au 7.1829 5.9514 10.0305 18 Au 8.9774 14.0484 12.0779 19 Au 9.0500 14.0317 7.9894 20 Au 9.1278 6.0000 12.0538 21 Au 9.1336 5.9720 7.9803 22 Au 11.0933 10.0286 13.9523 23 Au 11.1235 10.0139 5.9983 24 Au 6.9954 9.9751 14.1072 25 Au 7.1632 10.0458 5.9559 26 Au 13.1552 12.0941 10.0026 27 Au 13.1401 7.9950 9.9932 28 Au 5.0933 12.0507 9.9946 29 Au 5.2006 8.0152 9.9851 30 Au 11.1306 12.1486 12.1502 31 Au 11.2257 12.1286 7.9362 32 Au 11.2518 7.9254 12.1094 33 Au 11.2466 7.8885 7.8809 34 Au 6.9043 12.1635 12.1889 35 Au 6.8907 12.2599 7.7640 36 Au 6.8867 7.7587 12.2513 37 Au 7.0188 7.8610 7.8470 38 C 14.4241 11.7164 11.7237 39 O 15.2207 12.3438 12.3433 .------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | Au | | | Au Au | | | Au Au O | | | Au Au C | | | Au AuAu Au Au | | | AuAu Au Au Au | | | Au Au Au | | | Au | | | Au Au Au AuAu | | | AuAu Au Au Au | | | Au AuAu | | | Au Au | | | Au | | .--------------Au--------------------------------. | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / |/ / *------------------------------------------------* Unit Cell: Periodic Length Points Spacing ----------------------------------------- x-axis no 20.0000 112 0.1786 y-axis no 20.0000 112 0.1786 z-axis no 20.0000 112 0.1786 Using the PBE Exchange-Correlation Functional. Spin-Paired Calculation Au-setup: name : Gold id : b12133f335f6ca0d89c4b1ccaa844e9a Z : 79 valence: 11 core : 68 charge : 0.0 file : /home/camp/askhl/setups/Au.PBE.gz cutoffs: 1.32(comp), 2.33(filt), 2.81(core), lmax=2 valence states: energy radius 6s(1) -5.728 1.323 6p(0) -0.775 1.323 5d(10) -6.891 1.323 *s 21.484 1.323 *p 26.436 1.323 *d 20.321 1.323 C-setup: name : Carbon id : 4aa54d4b901d75f77cc0ea3eec22967b Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/camp/askhl/setups/C.PBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2) -13.751 0.635 2p(2) -5.284 0.635 *s 13.461 0.635 *p 21.927 0.635 *d 0.000 0.635 O-setup: name : Oxygen id : c7d727ddbf81696289a2bba6bb064aec Z : 8 valence: 6 core : 2 charge : 0.0 file : /home/camp/askhl/setups/O.PBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -23.961 0.741 2p(4) -9.029 0.741 *s 3.251 0.741 *p 18.182 0.741 *d 0.000 0.741 Total Charge: 0.000000 Fermi Temperature: 0.010000 Mode: lcao Eigen Solver: lcao (direct) Diagonalizer: Lapack Inverse Cholesky: Lapack Poisson Solver: GaussSeidel (Mehrstellen finite-difference stencil) Interpolation: 6th Order Reference Energy: -19633809.731714 Gamma Point Calculation Using Domain Decomposition: 2 x 2 x 1 1 k-point in the Irreducible Part of the Brillouin Zone (total: 1) Linear Mixing Parameter: 0.1 Pulay Mixing with 5 Old Densities Damping of Long Wave Oscillations: 100 Convergence Criteria: Total Energy Change per Atom: 0.001 eV / atom Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 250 Bands to Converge: Occupied States Only Number of Valence Electrons: 428 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 08:10:18 -79.01819 3 5 iter: 2 08:10:38 -3.1 -79.01061 3 3 iter: 3 08:10:57 -3.4 -79.00966 2 2 iter: 4 08:11:16 -3.6 -79.00944 2 2 iter: 5 08:11:35 -3.8 -79.00988 2 2 iter: 6 08:11:54 -4.1 -79.01005 2 2 ------------------------------------ Converged After 6 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -19633809.73171) ------------------------- Kinetic: -480.94292 Potential: +457.94390 External: +0.00000 XC: -57.31203 Entropy (-ST): -0.00109 Local: +1.30154 ------------------------- Free Energy: -79.01060 Zero Kelvin: -79.01005 Fermi Level: -4.36202745603 Band Eigenvalues Occupancy 0 -27.85356 2.00000 1 -14.63449 2.00000 2 -12.94445 2.00000 3 -11.97121 2.00000 4 -11.75612 2.00000 5 -11.74597 2.00000 6 -11.59769 2.00000 7 -11.46604 2.00000 8 -11.04247 2.00000 9 -10.98352 2.00000 10 -10.94636 2.00000 11 -10.89406 2.00000 12 -10.81992 2.00000 13 -10.74384 2.00000 14 -10.70715 2.00000 15 -10.70115 2.00000 16 -10.66084 2.00000 17 -10.63399 2.00000 18 -10.62162 2.00000 19 -10.46963 2.00000 20 -10.45054 2.00000 21 -10.43264 2.00000 22 -10.32035 2.00000 23 -10.27983 2.00000 24 -10.25922 2.00000 25 -10.15053 2.00000 26 -10.11985 2.00000 27 -10.11078 2.00000 28 -10.05917 2.00000 29 -10.03454 2.00000 30 -10.00589 2.00000 31 -9.99330 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-2.37948 0.00000 226 -2.26111 0.00000 227 -2.13322 0.00000 228 -2.09751 0.00000 229 -1.89516 0.00000 230 -1.85677 0.00000 231 -1.56616 0.00000 232 -1.32098 0.00000 233 -1.09259 0.00000 234 -1.05649 0.00000 235 -0.52246 0.00000 236 -0.49010 0.00000 237 -0.24139 0.00000 238 -0.23080 0.00000 239 0.51771 0.00000 240 0.58798 0.00000 241 0.78611 0.00000 242 0.81379 0.00000 243 1.03399 0.00000 244 1.14287 0.00000 245 1.18969 0.00000 246 1.26270 0.00000 247 1.30824 0.00000 248 1.54584 0.00000 249 1.69233 0.00000 Total Charge: 0.000000 electrons Dipole Moment: [-0.2733153 -0.06454047 -0.07613575] Forces in eV/Ang: 0 Au 0.01727 -0.02929 -0.09713 1 Au -0.15332 -0.04859 -0.04342 2 Au 0.04035 0.08150 0.09899 3 Au 0.03419 -0.11394 0.11220 4 Au 0.05499 -0.01271 0.03058 5 Au 0.01232 -0.02161 -0.08998 6 Au 0.03833 0.15457 -0.05666 7 Au -0.03097 0.05382 -0.00050 8 Au 0.10705 -0.04779 -0.06428 9 Au -0.00944 0.00732 0.01477 10 Au 0.05094 0.10034 0.04310 11 Au -0.06139 0.04976 0.01571 12 Au 0.04943 0.02803 -0.00013 13 Au 0.04584 0.03999 0.01308 14 Au 0.02930 -0.00721 0.03196 15 Au -0.04863 0.02789 0.05274 16 Au -0.10606 -0.08233 0.02802 17 Au -0.03605 0.03544 0.04246 18 Au 0.05443 -0.07005 0.03404 19 Au 0.06116 -0.00341 -0.05090 20 Au 0.02174 0.05976 0.02806 21 Au 0.01897 0.01136 -0.05567 22 Au -0.07943 -0.03922 0.05084 23 Au 0.01303 0.06715 0.01226 24 Au -0.10432 -0.03255 -0.05743 25 Au 0.00766 0.00717 0.00425 26 Au 0.00115 0.02067 -0.04366 27 Au 0.02911 -0.03803 -0.05277 28 Au 0.10044 0.03086 0.04159 29 Au -0.00809 -0.03489 0.09568 30 Au -0.05501 0.06635 0.02157 31 Au 0.01746 -0.01940 -0.00957 32 Au -0.16957 -0.10469 0.04010 33 Au 0.01408 0.02413 0.04990 34 Au -0.07634 -0.04420 -0.06466 35 Au -0.05536 -0.07377 0.01354 36 Au -0.02678 0.01756 -0.07645 37 Au 0.00187 -0.05032 -0.07740 38 C 0.27798 0.01192 0.03368 39 O -0.07732 -0.09742 -0.09363 Forces in eV/Ang: 0 Au 0.01727 -0.02929 -0.09713 1 Au -0.15332 -0.04859 -0.04342 2 Au 0.04035 0.08150 0.09899 3 Au 0.03419 -0.11394 0.11220 4 Au 0.05499 -0.01271 0.03058 5 Au 0.01232 -0.02161 -0.08998 6 Au 0.03833 0.15457 -0.05666 7 Au -0.03097 0.05382 -0.00050 8 Au 0.10705 -0.04779 -0.06428 9 Au -0.00944 0.00732 0.01477 10 Au 0.05094 0.10034 0.04310 11 Au -0.06139 0.04976 0.01571 12 Au 0.04943 0.02803 -0.00013 13 Au 0.04584 0.03999 0.01308 14 Au 0.02930 -0.00721 0.03196 15 Au -0.04863 0.02789 0.05274 16 Au -0.10606 -0.08233 0.02802 17 Au -0.03605 0.03544 0.04246 18 Au 0.05443 -0.07005 0.03404 19 Au 0.06116 -0.00341 -0.05090 20 Au 0.02174 0.05976 0.02806 21 Au 0.01897 0.01136 -0.05567 22 Au -0.07943 -0.03922 0.05084 23 Au 0.01303 0.06715 0.01226 24 Au -0.10432 -0.03255 -0.05743 25 Au 0.00766 0.00717 0.00425 26 Au 0.00115 0.02067 -0.04366 27 Au 0.02911 -0.03803 -0.05277 28 Au 0.10044 0.03086 0.04159 29 Au -0.00809 -0.03489 0.09568 30 Au -0.05501 0.06635 0.02157 31 Au 0.01746 -0.01940 -0.00957 32 Au -0.16957 -0.10469 0.04010 33 Au 0.01408 0.02413 0.04990 34 Au -0.07634 -0.04420 -0.06466 35 Au -0.05536 -0.07377 0.01354 36 Au -0.02678 0.01756 -0.07645 37 Au 0.00187 -0.05032 -0.07740 38 C 0.27798 0.01192 0.03368 39 O -0.07732 -0.09742 -0.09363 Positions: 0 Au 11.0777 10.0412 10.0480 1 Au 7.1188 10.0445 10.0375 2 Au 8.9962 12.0226 10.0223 3 Au 9.1153 8.0304 10.0013 4 Au 8.9970 10.0154 12.0272 5 Au 9.1165 10.0283 8.0190 6 Au 8.9844 11.9773 14.0860 7 Au 9.1220 12.0543 5.9775 8 Au 9.0491 8.0233 14.0307 9 Au 9.1316 7.9840 5.9731 10 Au 13.2004 9.9668 12.0638 11 Au 13.1408 10.0145 8.0158 12 Au 5.0877 9.9831 12.0315 13 Au 5.1805 10.0039 8.0037 14 Au 10.9950 13.9921 10.0460 15 Au 11.1179 5.9904 10.0041 16 Au 7.0280 14.1010 10.0014 17 Au 7.1788 5.9603 10.0269 18 Au 8.9628 14.0563 12.0710 19 Au 9.0456 14.0307 7.9917 20 Au 9.1170 5.9818 12.0610 21 Au 9.1299 5.9721 7.9774 22 Au 11.0733 10.0320 13.9585 23 Au 11.1192 10.0117 6.0022 24 Au 6.9878 9.9887 14.1033 25 Au 7.1555 10.0408 5.9561 26 Au 13.1597 12.0956 10.0069 27 Au 13.1346 8.0080 10.0102 28 Au 5.0948 12.0466 9.9924 29 Au 5.1944 8.0128 9.9887 30 Au 11.1220 12.1538 12.1621 31 Au 11.2235 12.1278 7.9363 32 Au 11.2460 7.9294 12.1094 33 Au 11.2424 7.8989 7.8920 34 Au 6.8843 12.1657 12.1884 35 Au 6.8891 12.2575 7.7644 36 Au 6.8873 7.7588 12.2490 37 Au 7.0062 7.8540 7.8407 38 C 14.4387 11.6997 11.7087 39 O 15.2491 12.3238 12.3234 .------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | Au | | | Au Au | | | Au Au O | | | Au Au C | | | Au AuAu Au Au | | | AuAu Au Au Au | | | Au Au Au | | | Au | | | Au Au Au AuAu | | | AuAu Au Au Au | | | Au AuAu | | | Au Au | | | Au | | .--------------Au--------------------------------. | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / |/ / *------------------------------------------------* Unit Cell: Periodic Length Points Spacing ----------------------------------------- x-axis no 20.0000 112 0.1786 y-axis no 20.0000 112 0.1786 z-axis no 20.0000 112 0.1786 Using the PBE Exchange-Correlation Functional. Spin-Paired Calculation Au-setup: name : Gold id : b12133f335f6ca0d89c4b1ccaa844e9a Z : 79 valence: 11 core : 68 charge : 0.0 file : /home/camp/askhl/setups/Au.PBE.gz cutoffs: 1.32(comp), 2.33(filt), 2.81(core), lmax=2 valence states: energy radius 6s(1) -5.728 1.323 6p(0) -0.775 1.323 5d(10) -6.891 1.323 *s 21.484 1.323 *p 26.436 1.323 *d 20.321 1.323 C-setup: name : Carbon id : 4aa54d4b901d75f77cc0ea3eec22967b Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/camp/askhl/setups/C.PBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2) -13.751 0.635 2p(2) -5.284 0.635 *s 13.461 0.635 *p 21.927 0.635 *d 0.000 0.635 O-setup: name : Oxygen id : c7d727ddbf81696289a2bba6bb064aec Z : 8 valence: 6 core : 2 charge : 0.0 file : /home/camp/askhl/setups/O.PBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -23.961 0.741 2p(4) -9.029 0.741 *s 3.251 0.741 *p 18.182 0.741 *d 0.000 0.741 Total Charge: 0.000000 Fermi Temperature: 0.010000 Mode: lcao Eigen Solver: lcao (direct) Diagonalizer: Lapack Inverse Cholesky: Lapack Poisson Solver: GaussSeidel (Mehrstellen finite-difference stencil) Interpolation: 6th Order Reference Energy: -19633809.731714 Gamma Point Calculation Using Domain Decomposition: 2 x 2 x 1 1 k-point in the Irreducible Part of the Brillouin Zone (total: 1) Linear Mixing Parameter: 0.1 Pulay Mixing with 5 Old Densities Damping of Long Wave Oscillations: 100 Convergence Criteria: Total Energy Change per Atom: 0.001 eV / atom Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 250 Bands to Converge: Occupied States Only Number of Valence Electrons: 428 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 08:12:47 -79.02186 2 5 iter: 2 08:13:07 -3.2 -79.01800 3 3 iter: 3 08:13:26 -3.5 -79.01693 2 2 iter: 4 08:13:44 -3.6 -79.01670 2 2 iter: 5 08:14:03 -3.8 -79.01690 2 2 iter: 6 08:14:22 -4.1 -79.01681 1 2 ------------------------------------ Converged After 6 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -19633809.73171) ------------------------- Kinetic: -482.30308 Potential: +459.20336 External: +0.00000 XC: -57.17135 Entropy (-ST): -0.00123 Local: +1.25487 ------------------------- Free Energy: -79.01743 Zero Kelvin: -79.01681 Fermi Level: -4.36385745517 Band Eigenvalues Occupancy 0 -27.74596 2.00000 1 -14.65110 2.00000 2 -12.94469 2.00000 3 -11.95323 2.00000 4 -11.75354 2.00000 5 -11.74119 2.00000 6 -11.59988 2.00000 7 -11.43954 2.00000 8 -10.99581 2.00000 9 -10.98401 2.00000 10 -10.94731 2.00000 11 -10.89255 2.00000 12 -10.82566 2.00000 13 -10.75016 2.00000 14 -10.71168 2.00000 15 -10.70049 2.00000 16 -10.66250 2.00000 17 -10.63090 2.00000 18 -10.61439 2.00000 19 -10.47195 2.00000 20 -10.45024 2.00000 21 -10.43397 2.00000 22 -10.31631 2.00000 23 -10.28030 2.00000 24 -10.26826 2.00000 25 -10.15415 2.00000 26 -10.12373 2.00000 27 -10.11547 2.00000 28 -10.05275 2.00000 29 -10.03777 2.00000 30 -10.00768 2.00000 31 -9.99513 2.00000 32 -9.95920 2.00000 33 -9.95121 2.00000 34 -9.93398 2.00000 35 -9.90643 2.00000 36 -9.88762 2.00000 37 -9.88386 2.00000 38 -9.87970 2.00000 39 -9.87251 2.00000 40 -9.86137 2.00000 41 -9.84678 2.00000 42 -9.83086 2.00000 43 -9.78377 2.00000 44 -9.74567 2.00000 45 -9.71774 2.00000 46 -9.65612 2.00000 47 -9.64602 2.00000 48 -9.51472 2.00000 49 -9.50560 2.00000 50 -9.48562 2.00000 51 -9.48178 2.00000 52 -9.47167 2.00000 53 -9.44924 2.00000 54 -9.36582 2.00000 55 -9.26512 2.00000 56 -9.25450 2.00000 57 -9.24261 2.00000 58 -9.21551 2.00000 59 -9.19480 2.00000 60 -9.17894 2.00000 61 -9.15833 2.00000 62 -9.15418 2.00000 63 -9.14277 2.00000 64 -9.13145 2.00000 65 -9.11419 2.00000 66 -9.10919 2.00000 67 -9.10284 2.00000 68 -9.08191 2.00000 69 -9.07125 2.00000 70 -9.04401 2.00000 71 -9.02906 2.00000 72 -9.00436 2.00000 73 -8.99296 2.00000 74 -8.98497 2.00000 75 -8.97868 2.00000 76 -8.93628 2.00000 77 -8.92972 2.00000 78 -8.88921 2.00000 79 -8.86264 2.00000 80 -8.83544 2.00000 81 -8.82371 2.00000 82 -8.75065 2.00000 83 -8.74456 2.00000 84 -8.70983 2.00000 85 -8.68494 2.00000 86 -8.66717 2.00000 87 -8.65670 2.00000 88 -8.64626 2.00000 89 -8.57673 2.00000 90 -8.56693 2.00000 91 -8.51837 2.00000 92 -8.51073 2.00000 93 -8.46086 2.00000 94 -8.42334 2.00000 95 -8.41643 2.00000 96 -8.40339 2.00000 97 -8.35985 2.00000 98 -8.35310 2.00000 99 -8.31464 2.00000 100 -8.29935 2.00000 101 -8.27228 2.00000 102 -8.26803 2.00000 103 -8.25156 2.00000 104 -8.24163 2.00000 105 -8.23191 2.00000 106 -8.22853 2.00000 107 -8.17700 2.00000 108 -8.17062 2.00000 109 -8.15256 2.00000 110 -8.13234 2.00000 111 -8.11596 2.00000 112 -8.08991 2.00000 113 -8.08495 2.00000 114 -8.06453 2.00000 115 -8.06098 2.00000 116 -8.05463 2.00000 117 -8.03544 2.00000 118 -8.02614 2.00000 119 -7.99249 2.00000 120 -7.95123 2.00000 121 -7.93759 2.00000 122 -7.92885 2.00000 123 -7.91507 2.00000 124 -7.89916 2.00000 125 -7.71373 2.00000 126 -7.63387 2.00000 127 -7.59983 2.00000 128 -7.59853 2.00000 129 -7.57514 2.00000 130 -7.56944 2.00000 131 -7.55679 2.00000 132 -7.54305 2.00000 133 -7.53078 2.00000 134 -7.49171 2.00000 135 -7.48842 2.00000 136 -7.46350 2.00000 137 -7.45278 2.00000 138 -7.43438 2.00000 139 -7.41009 2.00000 140 -7.39051 2.00000 141 -7.37403 2.00000 142 -7.32819 2.00000 143 -7.32333 2.00000 144 -7.29163 2.00000 145 -7.27954 2.00000 146 -7.27026 2.00000 147 -7.25952 2.00000 148 -7.24625 2.00000 149 -7.24278 2.00000 150 -7.22043 2.00000 151 -7.18602 2.00000 152 -7.16731 2.00000 153 -7.16458 2.00000 154 -7.15585 2.00000 155 -7.14328 2.00000 156 -7.11164 2.00000 157 -7.10520 2.00000 158 -7.05421 2.00000 159 -7.04237 2.00000 160 -7.02511 2.00000 161 -7.01647 2.00000 162 -7.00520 2.00000 163 -6.99226 2.00000 164 -6.99023 2.00000 165 -6.98316 2.00000 166 -6.96148 2.00000 167 -6.95789 2.00000 168 -6.94262 2.00000 169 -6.93460 2.00000 170 -6.93306 2.00000 171 -6.93056 2.00000 172 -6.92368 2.00000 173 -6.92072 2.00000 174 -6.90905 2.00000 175 -6.90618 2.00000 176 -6.89671 2.00000 177 -6.88699 2.00000 178 -6.88554 2.00000 179 -6.87997 2.00000 180 -6.87323 2.00000 181 -6.86425 2.00000 182 -6.85988 2.00000 183 -6.85036 2.00000 184 -6.84939 2.00000 185 -6.84333 2.00000 186 -6.80478 2.00000 187 -6.80214 2.00000 188 -6.77072 2.00000 189 -6.74691 2.00000 190 -6.66911 2.00000 191 -6.63751 2.00000 192 -6.62041 2.00000 193 -6.59596 2.00000 194 -6.58063 2.00000 195 -6.57262 2.00000 196 -6.56490 2.00000 197 -6.55263 2.00000 198 -6.51522 2.00000 199 -6.46618 2.00000 200 -6.44880 2.00000 201 -6.35826 2.00000 202 -6.35353 2.00000 203 -6.34380 2.00000 204 -6.30452 2.00000 205 -5.95545 2.00000 206 -5.90637 2.00000 207 -5.73627 2.00000 208 -5.72260 2.00000 209 -5.71486 2.00000 210 -5.56754 2.00000 211 -5.13541 2.00000 212 -4.53537 2.00000 213 -4.41710 1.99031 214 -4.31060 0.00968 215 -4.24516 0.00001 216 -4.11921 0.00000 217 -4.04020 0.00000 218 -3.96913 0.00000 219 -3.78558 0.00000 220 -3.67399 0.00000 221 -3.61166 0.00000 222 -3.51764 0.00000 223 -2.96677 0.00000 224 -2.87584 0.00000 225 -2.38042 0.00000 226 -2.26241 0.00000 227 -2.13062 0.00000 228 -2.10443 0.00000 229 -1.89195 0.00000 230 -1.86165 0.00000 231 -1.56684 0.00000 232 -1.32512 0.00000 233 -1.09592 0.00000 234 -1.06240 0.00000 235 -0.52341 0.00000 236 -0.49217 0.00000 237 -0.24497 0.00000 238 -0.23199 0.00000 239 0.52105 0.00000 240 0.58649 0.00000 241 0.78349 0.00000 242 0.81223 0.00000 243 1.02855 0.00000 244 1.13357 0.00000 245 1.18491 0.00000 246 1.26507 0.00000 247 1.30069 0.00000 248 1.54240 0.00000 249 1.68930 0.00000 Total Charge: 0.000000 electrons Dipole Moment: [-0.2887483 -0.06960387 -0.07725555] Forces in eV/Ang: 0 Au -0.04748 -0.04477 -0.13570 1 Au -0.17677 -0.06452 -0.07687 2 Au 0.10157 0.11505 0.06507 3 Au 0.09370 -0.09317 0.07060 4 Au 0.08491 -0.02180 0.03305 5 Au 0.02962 -0.05276 -0.04261 6 Au 0.03833 0.14498 -0.03783 7 Au -0.01821 0.01057 -0.01586 8 Au 0.10815 -0.03179 -0.05633 9 Au -0.01271 0.01804 0.01549 10 Au 0.02027 0.08390 0.11834 11 Au -0.05480 0.04191 0.02768 12 Au 0.00223 0.00481 0.00452 13 Au 0.01287 0.08793 0.05076 14 Au 0.00967 -0.05604 0.03338 15 Au -0.08096 0.03668 0.08907 16 Au -0.06868 -0.03190 -0.00920 17 Au -0.03133 -0.01983 0.05275 18 Au 0.06424 -0.07481 0.03103 19 Au 0.06158 -0.00538 -0.00634 20 Au 0.06464 0.10447 -0.02447 21 Au 0.02593 0.03181 -0.03265 22 Au -0.07052 -0.04971 0.03764 23 Au -0.00455 0.09044 -0.00993 24 Au -0.08875 -0.07740 -0.01854 25 Au 0.05002 0.02869 -0.02387 26 Au -0.04765 0.06524 -0.05963 27 Au 0.03161 -0.06202 -0.10661 28 Au 0.03292 -0.00360 0.00047 29 Au -0.02168 -0.02258 0.07453 30 Au -0.03977 0.08944 -0.02395 31 Au -0.00119 -0.00451 0.01905 32 Au -0.21978 -0.11634 0.07043 33 Au -0.01337 0.00567 0.05934 34 Au -0.02531 0.02095 -0.02888 35 Au -0.07715 -0.08946 0.00400 36 Au -0.05085 0.01957 -0.06353 37 Au 0.04787 -0.06751 -0.07041 38 C 0.51259 0.33805 0.26370 39 O -0.36589 -0.30818 -0.29034 Forces in eV/Ang: 0 Au -0.04748 -0.04477 -0.13570 1 Au -0.17677 -0.06452 -0.07687 2 Au 0.10157 0.11505 0.06507 3 Au 0.09370 -0.09317 0.07060 4 Au 0.08491 -0.02180 0.03305 5 Au 0.02962 -0.05276 -0.04261 6 Au 0.03833 0.14498 -0.03783 7 Au -0.01821 0.01057 -0.01586 8 Au 0.10815 -0.03179 -0.05633 9 Au -0.01271 0.01804 0.01549 10 Au 0.02027 0.08390 0.11834 11 Au -0.05480 0.04191 0.02768 12 Au 0.00223 0.00481 0.00452 13 Au 0.01287 0.08793 0.05076 14 Au 0.00967 -0.05604 0.03338 15 Au -0.08096 0.03668 0.08907 16 Au -0.06868 -0.03190 -0.00920 17 Au -0.03133 -0.01983 0.05275 18 Au 0.06424 -0.07481 0.03103 19 Au 0.06158 -0.00538 -0.00634 20 Au 0.06464 0.10447 -0.02447 21 Au 0.02593 0.03181 -0.03265 22 Au -0.07052 -0.04971 0.03764 23 Au -0.00455 0.09044 -0.00993 24 Au -0.08875 -0.07740 -0.01854 25 Au 0.05002 0.02869 -0.02387 26 Au -0.04765 0.06524 -0.05963 27 Au 0.03161 -0.06202 -0.10661 28 Au 0.03292 -0.00360 0.00047 29 Au -0.02168 -0.02258 0.07453 30 Au -0.03977 0.08944 -0.02395 31 Au -0.00119 -0.00451 0.01905 32 Au -0.21978 -0.11634 0.07043 33 Au -0.01337 0.00567 0.05934 34 Au -0.02531 0.02095 -0.02888 35 Au -0.07715 -0.08946 0.00400 36 Au -0.05085 0.01957 -0.06353 37 Au 0.04787 -0.06751 -0.07041 38 C 0.51259 0.33805 0.26370 39 O -0.36589 -0.30818 -0.29034 Positions: 0 Au 11.0797 10.0370 10.0432 1 Au 7.1185 10.0443 10.0355 2 Au 9.0013 12.0237 10.0219 3 Au 9.1173 8.0275 10.0004 4 Au 9.0020 10.0133 12.0264 5 Au 9.1177 10.0284 8.0168 6 Au 8.9896 11.9822 14.0844 7 Au 9.1222 12.0555 5.9765 8 Au 9.0548 8.0217 14.0281 9 Au 9.1317 7.9864 5.9729 10 Au 13.2007 9.9732 12.0658 11 Au 13.1425 10.0131 8.0162 12 Au 5.0870 9.9829 12.0301 13 Au 5.1816 10.0061 8.0083 14 Au 10.9948 13.9907 10.0467 15 Au 11.1156 5.9902 10.0081 16 Au 7.0312 14.1006 10.0026 17 Au 7.1729 5.9587 10.0296 18 Au 8.9677 14.0523 12.0714 19 Au 9.0493 14.0292 7.9883 20 Au 9.1176 5.9865 12.0600 21 Au 9.1305 5.9731 7.9782 22 Au 11.0741 10.0297 13.9584 23 Au 11.1194 10.0165 6.0020 24 Au 6.9880 9.9862 14.1034 25 Au 7.1583 10.0419 5.9561 26 Au 13.1575 12.0960 10.0060 27 Au 13.1379 8.0045 10.0063 28 Au 5.0950 12.0467 9.9929 29 Au 5.1943 8.0132 9.9908 30 Au 11.1251 12.1540 12.1605 31 Au 11.2262 12.1284 7.9349 32 Au 11.2461 7.9250 12.1102 33 Au 11.2465 7.8979 7.8911 34 Au 6.8841 12.1664 12.1911 35 Au 6.8877 12.2537 7.7665 36 Au 6.8860 7.7614 12.2455 37 Au 7.0049 7.8517 7.8397 38 C 14.4411 11.7006 11.7086 39 O 15.2260 12.3400 12.3395 .------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | Au | | | Au Au | | | Au Au O | | | Au Au C | | | Au AuAu Au Au | | | AuAu Au Au Au | | | Au Au Au | | | Au | | | Au Au Au AuAu | | | AuAu Au Au Au | | | Au AuAu | | | Au Au | | | Au | | .--------------Au--------------------------------. | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / |/ / *------------------------------------------------* Unit Cell: Periodic Length Points Spacing ----------------------------------------- x-axis no 20.0000 112 0.1786 y-axis no 20.0000 112 0.1786 z-axis no 20.0000 112 0.1786 Using the PBE Exchange-Correlation Functional. Spin-Paired Calculation Au-setup: name : Gold id : b12133f335f6ca0d89c4b1ccaa844e9a Z : 79 valence: 11 core : 68 charge : 0.0 file : /home/camp/askhl/setups/Au.PBE.gz cutoffs: 1.32(comp), 2.33(filt), 2.81(core), lmax=2 valence states: energy radius 6s(1) -5.728 1.323 6p(0) -0.775 1.323 5d(10) -6.891 1.323 *s 21.484 1.323 *p 26.436 1.323 *d 20.321 1.323 C-setup: name : Carbon id : 4aa54d4b901d75f77cc0ea3eec22967b Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/camp/askhl/setups/C.PBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2) -13.751 0.635 2p(2) -5.284 0.635 *s 13.461 0.635 *p 21.927 0.635 *d 0.000 0.635 O-setup: name : Oxygen id : c7d727ddbf81696289a2bba6bb064aec Z : 8 valence: 6 core : 2 charge : 0.0 file : /home/camp/askhl/setups/O.PBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -23.961 0.741 2p(4) -9.029 0.741 *s 3.251 0.741 *p 18.182 0.741 *d 0.000 0.741 Total Charge: 0.000000 Fermi Temperature: 0.010000 Mode: lcao Eigen Solver: lcao (direct) Diagonalizer: Lapack Inverse Cholesky: Lapack Poisson Solver: GaussSeidel (Mehrstellen finite-difference stencil) Interpolation: 6th Order Reference Energy: -19633809.731714 Gamma Point Calculation Using Domain Decomposition: 2 x 2 x 1 1 k-point in the Irreducible Part of the Brillouin Zone (total: 1) Linear Mixing Parameter: 0.1 Pulay Mixing with 5 Old Densities Damping of Long Wave Oscillations: 100 Convergence Criteria: Total Energy Change per Atom: 0.001 eV / atom Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 250 Bands to Converge: Occupied States Only Number of Valence Electrons: 428 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 08:15:15 -79.02449 2 5 iter: 2 08:15:34 -3.7 -79.02367 2 2 iter: 3 08:15:52 -3.8 -79.02307 2 2 iter: 4 08:16:11 -4.0 -79.02387 2 2 ------------------------------------ Converged After 4 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -19633809.73171) ------------------------- Kinetic: -482.34311 Potential: +459.21399 External: +0.00000 XC: -57.17044 Entropy (-ST): -0.00133 Local: +1.27635 ------------------------- Free Energy: -79.02454 Zero Kelvin: -79.02387 Fermi Level: -4.36146741205 Band Eigenvalues Occupancy 0 -27.75740 2.00000 1 -14.64876 2.00000 2 -12.93940 2.00000 3 -11.95506 2.00000 4 -11.74904 2.00000 5 -11.74279 2.00000 6 -11.60103 2.00000 7 -11.44106 2.00000 8 -10.99701 2.00000 9 -10.97845 2.00000 10 -10.94617 2.00000 11 -10.89093 2.00000 12 -10.82292 2.00000 13 -10.74542 2.00000 14 -10.71172 2.00000 15 -10.69820 2.00000 16 -10.66213 2.00000 17 -10.62838 2.00000 18 -10.61328 2.00000 19 -10.47009 2.00000 20 -10.44972 2.00000 21 -10.43049 2.00000 22 -10.31653 2.00000 23 -10.27906 2.00000 24 -10.26820 2.00000 25 -10.15144 2.00000 26 -10.11980 2.00000 27 -10.11293 2.00000 28 -10.05979 2.00000 29 -10.03797 2.00000 30 -10.00770 2.00000 31 -9.99810 2.00000 32 -9.95769 2.00000 33 -9.94976 2.00000 34 -9.93364 2.00000 35 -9.90647 2.00000 36 -9.88652 2.00000 37 -9.88384 2.00000 38 -9.87762 2.00000 39 -9.87272 2.00000 40 -9.86267 2.00000 41 -9.84898 2.00000 42 -9.83293 2.00000 43 -9.78299 2.00000 44 -9.74735 2.00000 45 -9.71838 2.00000 46 -9.65645 2.00000 47 -9.64721 2.00000 48 -9.51403 2.00000 49 -9.50552 2.00000 50 -9.49092 2.00000 51 -9.48449 2.00000 52 -9.47775 2.00000 53 -9.44979 2.00000 54 -9.36536 2.00000 55 -9.26130 2.00000 56 -9.25057 2.00000 57 -9.24342 2.00000 58 -9.21670 2.00000 59 -9.19407 2.00000 60 -9.17985 2.00000 61 -9.15781 2.00000 62 -9.15432 2.00000 63 -9.14080 2.00000 64 -9.13244 2.00000 65 -9.11408 2.00000 66 -9.10939 2.00000 67 -9.10390 2.00000 68 -9.08541 2.00000 69 -9.07147 2.00000 70 -9.04103 2.00000 71 -9.02794 2.00000 72 -9.00371 2.00000 73 -8.99278 2.00000 74 -8.98429 2.00000 75 -8.97926 2.00000 76 -8.93485 2.00000 77 -8.92924 2.00000 78 -8.88659 2.00000 79 -8.86136 2.00000 80 -8.83520 2.00000 81 -8.82516 2.00000 82 -8.75075 2.00000 83 -8.74468 2.00000 84 -8.70911 2.00000 85 -8.68557 2.00000 86 -8.66856 2.00000 87 -8.65586 2.00000 88 -8.64611 2.00000 89 -8.57591 2.00000 90 -8.56546 2.00000 91 -8.51753 2.00000 92 -8.50995 2.00000 93 -8.45867 2.00000 94 -8.42565 2.00000 95 -8.41930 2.00000 96 -8.40209 2.00000 97 -8.36095 2.00000 98 -8.35357 2.00000 99 -8.31410 2.00000 100 -8.29700 2.00000 101 -8.27015 2.00000 102 -8.26644 2.00000 103 -8.25128 2.00000 104 -8.24459 2.00000 105 -8.23110 2.00000 106 -8.22794 2.00000 107 -8.17838 2.00000 108 -8.17388 2.00000 109 -8.15204 2.00000 110 -8.13072 2.00000 111 -8.11620 2.00000 112 -8.09015 2.00000 113 -8.08424 2.00000 114 -8.06360 2.00000 115 -8.05793 2.00000 116 -8.05518 2.00000 117 -8.03325 2.00000 118 -8.02582 2.00000 119 -7.99277 2.00000 120 -7.95145 2.00000 121 -7.93930 2.00000 122 -7.92994 2.00000 123 -7.91473 2.00000 124 -7.90014 2.00000 125 -7.71262 2.00000 126 -7.63582 2.00000 127 -7.59938 2.00000 128 -7.59714 2.00000 129 -7.57653 2.00000 130 -7.56916 2.00000 131 -7.55623 2.00000 132 -7.54080 2.00000 133 -7.53015 2.00000 134 -7.49214 2.00000 135 -7.48836 2.00000 136 -7.46433 2.00000 137 -7.45290 2.00000 138 -7.43397 2.00000 139 -7.41063 2.00000 140 -7.38997 2.00000 141 -7.37442 2.00000 142 -7.32752 2.00000 143 -7.32161 2.00000 144 -7.29072 2.00000 145 -7.27857 2.00000 146 -7.27099 2.00000 147 -7.25766 2.00000 148 -7.24619 2.00000 149 -7.24422 2.00000 150 -7.22021 2.00000 151 -7.18539 2.00000 152 -7.16859 2.00000 153 -7.16483 2.00000 154 -7.15560 2.00000 155 -7.14271 2.00000 156 -7.11102 2.00000 157 -7.10546 2.00000 158 -7.05424 2.00000 159 -7.04277 2.00000 160 -7.02547 2.00000 161 -7.01590 2.00000 162 -7.00629 2.00000 163 -6.99205 2.00000 164 -6.98888 2.00000 165 -6.98331 2.00000 166 -6.96151 2.00000 167 -6.95807 2.00000 168 -6.94262 2.00000 169 -6.93513 2.00000 170 -6.93392 2.00000 171 -6.93020 2.00000 172 -6.92373 2.00000 173 -6.92140 2.00000 174 -6.90873 2.00000 175 -6.90489 2.00000 176 -6.89713 2.00000 177 -6.88663 2.00000 178 -6.88502 2.00000 179 -6.88065 2.00000 180 -6.87375 2.00000 181 -6.86480 2.00000 182 -6.86008 2.00000 183 -6.85017 2.00000 184 -6.84885 2.00000 185 -6.84432 2.00000 186 -6.80471 2.00000 187 -6.80274 2.00000 188 -6.77061 2.00000 189 -6.74716 2.00000 190 -6.66740 2.00000 191 -6.63693 2.00000 192 -6.62000 2.00000 193 -6.59462 2.00000 194 -6.58104 2.00000 195 -6.57140 2.00000 196 -6.56650 2.00000 197 -6.55257 2.00000 198 -6.51381 2.00000 199 -6.46634 2.00000 200 -6.44891 2.00000 201 -6.35723 2.00000 202 -6.35245 2.00000 203 -6.34371 2.00000 204 -6.30522 2.00000 205 -5.95383 2.00000 206 -5.90697 2.00000 207 -5.73600 2.00000 208 -5.72387 2.00000 209 -5.71411 2.00000 210 -5.56679 2.00000 211 -5.14034 2.00000 212 -4.53309 2.00000 213 -4.41376 1.98934 214 -4.30916 0.01065 215 -4.24458 0.00002 216 -4.11729 0.00000 217 -4.03777 0.00000 218 -3.97081 0.00000 219 -3.78600 0.00000 220 -3.67221 0.00000 221 -3.61430 0.00000 222 -3.51901 0.00000 223 -2.97480 0.00000 224 -2.87372 0.00000 225 -2.37914 0.00000 226 -2.25774 0.00000 227 -2.13108 0.00000 228 -2.09789 0.00000 229 -1.89012 0.00000 230 -1.85943 0.00000 231 -1.56981 0.00000 232 -1.33122 0.00000 233 -1.09480 0.00000 234 -1.06331 0.00000 235 -0.51841 0.00000 236 -0.49278 0.00000 237 -0.24420 0.00000 238 -0.22967 0.00000 239 0.52478 0.00000 240 0.58917 0.00000 241 0.78834 0.00000 242 0.81269 0.00000 243 1.02419 0.00000 244 1.13036 0.00000 245 1.18366 0.00000 246 1.26629 0.00000 247 1.30325 0.00000 248 1.54105 0.00000 249 1.68842 0.00000 Total Charge: -0.000000 electrons Dipole Moment: [-0.28737011 -0.07218308 -0.07825928] Forces in eV/Ang: 0 Au -0.04377 -0.04022 -0.09709 1 Au -0.09555 -0.04324 -0.03636 2 Au 0.04711 0.04921 0.05994 3 Au 0.05372 -0.04950 0.05052 4 Au 0.03865 0.00879 0.01106 5 Au 0.02349 -0.05492 -0.00645 6 Au 0.00815 0.09853 -0.02910 7 Au -0.02429 0.02116 -0.01597 8 Au 0.05931 -0.02087 -0.03439 9 Au 0.00607 0.00901 0.02600 10 Au 0.00426 -0.00245 0.06738 11 Au -0.05039 0.05328 0.02195 12 Au 0.00971 0.02855 0.02333 13 Au 0.00403 0.04902 0.01621 14 Au 0.02708 -0.03204 0.01214 15 Au -0.04916 0.02871 0.05477 16 Au -0.06935 -0.04090 -0.01950 17 Au -0.00608 -0.01722 0.02988 18 Au 0.03680 -0.05600 0.03522 19 Au 0.02515 -0.00393 -0.00605 20 Au 0.02406 0.06911 -0.02772 21 Au 0.01597 0.03167 -0.03083 22 Au -0.05663 -0.02843 0.03111 23 Au 0.00169 0.06213 -0.01202 24 Au -0.05786 -0.05083 -0.03483 25 Au 0.02700 0.01644 -0.01657 26 Au -0.01018 0.03673 -0.06789 27 Au 0.03072 -0.04594 -0.04346 28 Au 0.04297 0.02240 0.02817 29 Au -0.03335 -0.03605 0.04647 30 Au -0.03569 0.05301 -0.00502 31 Au -0.00455 -0.00483 0.01622 32 Au -0.14048 -0.05289 0.04259 33 Au -0.04205 0.00084 0.03962 34 Au -0.02092 -0.00296 -0.03740 35 Au -0.02835 -0.04389 0.00464 36 Au -0.01697 0.01992 -0.02908 37 Au 0.04439 -0.05813 -0.06240 38 C 0.46499 0.32343 0.23259 39 O -0.29092 -0.28765 -0.28098 Forces in eV/Ang: 0 Au -0.04377 -0.04022 -0.09709 1 Au -0.09555 -0.04324 -0.03636 2 Au 0.04711 0.04921 0.05994 3 Au 0.05372 -0.04950 0.05052 4 Au 0.03865 0.00879 0.01106 5 Au 0.02349 -0.05492 -0.00645 6 Au 0.00815 0.09853 -0.02910 7 Au -0.02429 0.02116 -0.01597 8 Au 0.05931 -0.02087 -0.03439 9 Au 0.00607 0.00901 0.02600 10 Au 0.00426 -0.00245 0.06738 11 Au -0.05039 0.05328 0.02195 12 Au 0.00971 0.02855 0.02333 13 Au 0.00403 0.04902 0.01621 14 Au 0.02708 -0.03204 0.01214 15 Au -0.04916 0.02871 0.05477 16 Au -0.06935 -0.04090 -0.01950 17 Au -0.00608 -0.01722 0.02988 18 Au 0.03680 -0.05600 0.03522 19 Au 0.02515 -0.00393 -0.00605 20 Au 0.02406 0.06911 -0.02772 21 Au 0.01597 0.03167 -0.03083 22 Au -0.05663 -0.02843 0.03111 23 Au 0.00169 0.06213 -0.01202 24 Au -0.05786 -0.05083 -0.03483 25 Au 0.02700 0.01644 -0.01657 26 Au -0.01018 0.03673 -0.06789 27 Au 0.03072 -0.04594 -0.04346 28 Au 0.04297 0.02240 0.02817 29 Au -0.03335 -0.03605 0.04647 30 Au -0.03569 0.05301 -0.00502 31 Au -0.00455 -0.00483 0.01622 32 Au -0.14048 -0.05289 0.04259 33 Au -0.04205 0.00084 0.03962 34 Au -0.02092 -0.00296 -0.03740 35 Au -0.02835 -0.04389 0.00464 36 Au -0.01697 0.01992 -0.02908 37 Au 0.04439 -0.05813 -0.06240 38 C 0.46499 0.32343 0.23259 39 O -0.29092 -0.28765 -0.28098 Positions: 0 Au 11.0807 10.0279 10.0326 1 Au 7.1164 10.0430 10.0313 2 Au 9.0059 12.0280 10.0251 3 Au 9.1196 8.0235 10.0043 4 Au 9.0074 10.0114 12.0267 5 Au 9.1190 10.0295 8.0144 6 Au 8.9958 11.9968 14.0805 7 Au 9.1190 12.0574 5.9749 8 Au 9.0648 8.0200 14.0247 9 Au 9.1360 7.9924 5.9731 10 Au 13.1973 9.9838 12.0713 11 Au 13.1442 10.0151 8.0194 12 Au 5.0865 9.9848 12.0291 13 Au 5.1854 10.0106 8.0163 14 Au 10.9935 13.9891 10.0481 15 Au 11.1136 5.9892 10.0198 16 Au 7.0311 14.0991 10.0034 17 Au 7.1695 5.9568 10.0349 18 Au 8.9749 14.0448 12.0751 19 Au 9.0564 14.0286 7.9854 20 Au 9.1182 5.9958 12.0574 21 Au 9.1359 5.9751 7.9806 22 Au 11.0728 10.0241 13.9595 23 Au 11.1223 10.0287 6.0008 24 Au 6.9839 9.9842 14.1030 25 Au 7.1662 10.0443 5.9558 26 Au 13.1535 12.0969 10.0008 27 Au 13.1477 7.9981 9.9981 28 Au 5.0971 12.0476 9.9945 29 Au 5.1956 8.0145 9.9992 30 Au 11.1304 12.1534 12.1570 31 Au 11.2302 12.1306 7.9324 32 Au 11.2422 7.9201 12.1142 33 Au 11.2500 7.8994 7.8940 34 Au 6.8818 12.1663 12.1918 35 Au 6.8858 12.2484 7.7698 36 Au 6.8849 7.7652 12.2418 37 Au 7.0051 7.8423 7.8332 38 C 14.4477 11.7063 11.7087 39 O 15.2543 12.3200 12.3195 .------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | Au | | | Au Au | | | Au Au O | | | Au Au C | | | Au AuAu Au Au | | | AuAu Au Au Au | | | Au Au Au | | | Au | | | Au Au Au AuAu | | | AuAu Au Au Au | | | AuAu | | | Au Au Au | | | Au | | .--------------Au--------------------------------. | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / |/ / *------------------------------------------------* Unit Cell: Periodic Length Points Spacing ----------------------------------------- x-axis no 20.0000 112 0.1786 y-axis no 20.0000 112 0.1786 z-axis no 20.0000 112 0.1786 Using the PBE Exchange-Correlation Functional. Spin-Paired Calculation Au-setup: name : Gold id : b12133f335f6ca0d89c4b1ccaa844e9a Z : 79 valence: 11 core : 68 charge : 0.0 file : /home/camp/askhl/setups/Au.PBE.gz cutoffs: 1.32(comp), 2.33(filt), 2.81(core), lmax=2 valence states: energy radius 6s(1) -5.728 1.323 6p(0) -0.775 1.323 5d(10) -6.891 1.323 *s 21.484 1.323 *p 26.436 1.323 *d 20.321 1.323 C-setup: name : Carbon id : 4aa54d4b901d75f77cc0ea3eec22967b Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/camp/askhl/setups/C.PBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2) -13.751 0.635 2p(2) -5.284 0.635 *s 13.461 0.635 *p 21.927 0.635 *d 0.000 0.635 O-setup: name : Oxygen id : c7d727ddbf81696289a2bba6bb064aec Z : 8 valence: 6 core : 2 charge : 0.0 file : /home/camp/askhl/setups/O.PBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -23.961 0.741 2p(4) -9.029 0.741 *s 3.251 0.741 *p 18.182 0.741 *d 0.000 0.741 Total Charge: 0.000000 Fermi Temperature: 0.010000 Mode: lcao Eigen Solver: lcao (direct) Diagonalizer: Lapack Inverse Cholesky: Lapack Poisson Solver: GaussSeidel (Mehrstellen finite-difference stencil) Interpolation: 6th Order Reference Energy: -19633809.731714 Gamma Point Calculation Using Domain Decomposition: 2 x 2 x 1 1 k-point in the Irreducible Part of the Brillouin Zone (total: 1) Linear Mixing Parameter: 0.1 Pulay Mixing with 5 Old Densities Damping of Long Wave Oscillations: 100 Convergence Criteria: Total Energy Change per Atom: 0.001 eV / atom Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 250 Bands to Converge: Occupied States Only Number of Valence Electrons: 428 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 08:17:04 -79.04339 3 5 iter: 2 08:17:25 -3.1 -79.03459 3 3 iter: 3 08:17:43 -3.4 -79.03216 3 2 iter: 4 08:18:02 -3.6 -79.03262 2 2 iter: 5 08:18:21 -3.8 -79.03405 2 2 iter: 6 08:18:40 -4.0 -79.03368 2 2 ------------------------------------ Converged After 6 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -19633809.73171) ------------------------- Kinetic: -481.02747 Potential: +458.06722 External: +0.00000 XC: -57.38314 Entropy (-ST): -0.00110 Local: +1.31026 ------------------------- Free Energy: -79.03423 Zero Kelvin: -79.03368 Fermi Level: -4.35503493981 Band Eigenvalues Occupancy 0 -27.95412 2.00000 1 -14.63676 2.00000 2 -12.92987 2.00000 3 -11.99572 2.00000 4 -11.75326 2.00000 5 -11.74265 2.00000 6 -11.60665 2.00000 7 -11.49678 2.00000 8 -11.08642 2.00000 9 -10.96694 2.00000 10 -10.94308 2.00000 11 -10.88990 2.00000 12 -10.81941 2.00000 13 -10.73871 2.00000 14 -10.71202 2.00000 15 -10.69184 2.00000 16 -10.65638 2.00000 17 -10.62727 2.00000 18 -10.62113 2.00000 19 -10.46714 2.00000 20 -10.44656 2.00000 21 -10.42241 2.00000 22 -10.31620 2.00000 23 -10.27554 2.00000 24 -10.26563 2.00000 25 -10.14307 2.00000 26 -10.11756 2.00000 27 -10.11371 2.00000 28 -10.06699 2.00000 29 -10.03500 2.00000 30 -10.00695 2.00000 31 -10.00248 2.00000 32 -9.95489 2.00000 33 -9.94519 2.00000 34 -9.92920 2.00000 35 -9.90671 2.00000 36 -9.88762 2.00000 37 -9.88145 2.00000 38 -9.87365 2.00000 39 -9.87226 2.00000 40 -9.86297 2.00000 41 -9.84834 2.00000 42 -9.83468 2.00000 43 -9.78036 2.00000 44 -9.74958 2.00000 45 -9.72039 2.00000 46 -9.65613 2.00000 47 -9.64683 2.00000 48 -9.51222 2.00000 49 -9.50451 2.00000 50 -9.49521 2.00000 51 -9.48775 2.00000 52 -9.48418 2.00000 53 -9.44662 2.00000 54 -9.36037 2.00000 55 -9.25599 2.00000 56 -9.24366 2.00000 57 -9.24084 2.00000 58 -9.21735 2.00000 59 -9.19204 2.00000 60 -9.18157 2.00000 61 -9.15407 2.00000 62 -9.15083 2.00000 63 -9.13803 2.00000 64 -9.13226 2.00000 65 -9.11326 2.00000 66 -9.11122 2.00000 67 -9.09988 2.00000 68 -9.08558 2.00000 69 -9.06913 2.00000 70 -9.03745 2.00000 71 -9.02422 2.00000 72 -9.00122 2.00000 73 -8.98933 2.00000 74 -8.97845 2.00000 75 -8.97769 2.00000 76 -8.93011 2.00000 77 -8.92797 2.00000 78 -8.88010 2.00000 79 -8.85371 2.00000 80 -8.83026 2.00000 81 -8.82431 2.00000 82 -8.74758 2.00000 83 -8.74479 2.00000 84 -8.70602 2.00000 85 -8.68351 2.00000 86 -8.66503 2.00000 87 -8.65144 2.00000 88 -8.64178 2.00000 89 -8.57370 2.00000 90 -8.56222 2.00000 91 -8.51347 2.00000 92 -8.50601 2.00000 93 -8.45379 2.00000 94 -8.43077 2.00000 95 -8.41720 2.00000 96 -8.39607 2.00000 97 -8.35730 2.00000 98 -8.34939 2.00000 99 -8.31044 2.00000 100 -8.29120 2.00000 101 -8.26590 2.00000 102 -8.26182 2.00000 103 -8.25026 2.00000 104 -8.24526 2.00000 105 -8.22659 2.00000 106 -8.22370 2.00000 107 -8.17788 2.00000 108 -8.17333 2.00000 109 -8.14980 2.00000 110 -8.12441 2.00000 111 -8.11256 2.00000 112 -8.08862 2.00000 113 -8.07902 2.00000 114 -8.06301 2.00000 115 -8.05171 2.00000 116 -8.04944 2.00000 117 -8.02553 2.00000 118 -8.02251 2.00000 119 -7.98932 2.00000 120 -7.94999 2.00000 121 -7.93757 2.00000 122 -7.92946 2.00000 123 -7.91312 2.00000 124 -7.89369 2.00000 125 -7.70595 2.00000 126 -7.63443 2.00000 127 -7.59450 2.00000 128 -7.59272 2.00000 129 -7.57551 2.00000 130 -7.56609 2.00000 131 -7.55188 2.00000 132 -7.53645 2.00000 133 -7.52843 2.00000 134 -7.48929 2.00000 135 -7.48514 2.00000 136 -7.46182 2.00000 137 -7.45026 2.00000 138 -7.42878 2.00000 139 -7.40759 2.00000 140 -7.38674 2.00000 141 -7.36736 2.00000 142 -7.32435 2.00000 143 -7.31748 2.00000 144 -7.28661 2.00000 145 -7.27227 2.00000 146 -7.26798 2.00000 147 -7.25230 2.00000 148 -7.24646 2.00000 149 -7.23922 2.00000 150 -7.21564 2.00000 151 -7.18151 2.00000 152 -7.16803 2.00000 153 -7.16168 2.00000 154 -7.15131 2.00000 155 -7.13599 2.00000 156 -7.10598 2.00000 157 -7.10169 2.00000 158 -7.04966 2.00000 159 -7.03935 2.00000 160 -7.02393 2.00000 161 -7.01143 2.00000 162 -7.00425 2.00000 163 -6.98843 2.00000 164 -6.98360 2.00000 165 -6.98199 2.00000 166 -6.95852 2.00000 167 -6.95560 2.00000 168 -6.93904 2.00000 169 -6.93446 2.00000 170 -6.93038 2.00000 171 -6.92702 2.00000 172 -6.92106 2.00000 173 -6.91837 2.00000 174 -6.90466 2.00000 175 -6.89908 2.00000 176 -6.89448 2.00000 177 -6.88466 2.00000 178 -6.88072 2.00000 179 -6.87890 2.00000 180 -6.87020 2.00000 181 -6.86297 2.00000 182 -6.85577 2.00000 183 -6.84637 2.00000 184 -6.84581 2.00000 185 -6.84179 2.00000 186 -6.80244 2.00000 187 -6.80014 2.00000 188 -6.76652 2.00000 189 -6.74527 2.00000 190 -6.66047 2.00000 191 -6.63291 2.00000 192 -6.61437 2.00000 193 -6.58725 2.00000 194 -6.57811 2.00000 195 -6.56653 2.00000 196 -6.56485 2.00000 197 -6.54969 2.00000 198 -6.50777 2.00000 199 -6.46380 2.00000 200 -6.44574 2.00000 201 -6.35117 2.00000 202 -6.34768 2.00000 203 -6.34062 2.00000 204 -6.30306 2.00000 205 -5.94631 2.00000 206 -5.90510 2.00000 207 -5.73660 2.00000 208 -5.72174 2.00000 209 -5.71091 2.00000 210 -5.56426 2.00000 211 -5.13899 2.00000 212 -4.52680 2.00000 213 -4.40955 1.99145 214 -4.30050 0.00852 215 -4.24008 0.00002 216 -4.11054 0.00000 217 -4.03001 0.00000 218 -3.97152 0.00000 219 -3.78898 0.00000 220 -3.66561 0.00000 221 -3.61499 0.00000 222 -3.51380 0.00000 223 -2.96624 0.00000 224 -2.86032 0.00000 225 -2.37478 0.00000 226 -2.25506 0.00000 227 -2.12856 0.00000 228 -2.08373 0.00000 229 -1.88579 0.00000 230 -1.85484 0.00000 231 -1.56913 0.00000 232 -1.32212 0.00000 233 -1.08906 0.00000 234 -1.05685 0.00000 235 -0.51226 0.00000 236 -0.48858 0.00000 237 -0.24266 0.00000 238 -0.22371 0.00000 239 0.52432 0.00000 240 0.59741 0.00000 241 0.78985 0.00000 242 0.81651 0.00000 243 1.01854 0.00000 244 1.13738 0.00000 245 1.18571 0.00000 246 1.26369 0.00000 247 1.30504 0.00000 248 1.54553 0.00000 249 1.68685 0.00000 Total Charge: 0.000000 electrons Dipole Moment: [-0.25995671 -0.06228612 -0.06756413] Forces in eV/Ang: 0 Au -0.02545 -0.01946 -0.02107 1 Au 0.04437 -0.01445 0.01840 2 Au -0.00694 -0.06233 0.02345 3 Au 0.00205 0.01266 -0.00603 4 Au -0.01342 0.05366 -0.01688 5 Au 0.01252 -0.05201 0.04984 6 Au -0.02424 -0.00270 -0.02028 7 Au -0.00559 0.05073 -0.01385 8 Au -0.02955 -0.01792 0.01010 9 Au 0.03213 0.00019 0.03285 10 Au -0.04451 -0.06940 -0.00474 11 Au -0.01889 0.04850 -0.01143 12 Au -0.00974 0.04109 0.04102 13 Au -0.02139 -0.03063 -0.04672 14 Au 0.06179 0.01842 -0.00127 15 Au 0.00355 0.01534 0.00263 16 Au -0.03579 -0.03286 -0.02090 17 Au 0.00923 -0.00706 -0.00457 18 Au -0.00338 0.00729 0.02040 19 Au -0.02557 -0.01910 0.00306 20 Au -0.01460 -0.02874 0.02064 21 Au 0.01548 0.03038 -0.01380 22 Au -0.04457 0.03978 0.03318 23 Au 0.00602 0.01247 -0.01256 24 Au 0.02383 -0.02436 -0.05325 25 Au -0.03226 -0.01094 -0.00799 26 Au 0.02085 0.02549 -0.00901 27 Au -0.00351 -0.01685 0.06101 28 Au 0.00816 0.04458 0.03794 29 Au -0.05047 -0.05774 -0.03881 30 Au -0.01724 0.00405 0.02119 31 Au -0.02395 0.00990 0.01261 32 Au 0.00150 0.01764 -0.02411 33 Au -0.06327 -0.00163 0.01024 34 Au 0.00995 -0.00980 -0.02195 35 Au 0.02799 0.01910 -0.00325 36 Au 0.02381 0.01797 0.03631 37 Au 0.00894 0.00128 -0.00837 38 C -0.07574 -0.11223 -0.16716 39 O 0.23724 0.16316 0.14533 Forces in eV/Ang: 0 Au -0.02545 -0.01946 -0.02107 1 Au 0.04437 -0.01445 0.01840 2 Au -0.00694 -0.06233 0.02345 3 Au 0.00205 0.01266 -0.00603 4 Au -0.01342 0.05366 -0.01688 5 Au 0.01252 -0.05201 0.04984 6 Au -0.02424 -0.00270 -0.02028 7 Au -0.00559 0.05073 -0.01385 8 Au -0.02955 -0.01792 0.01010 9 Au 0.03213 0.00019 0.03285 10 Au -0.04451 -0.06940 -0.00474 11 Au -0.01889 0.04850 -0.01143 12 Au -0.00974 0.04109 0.04102 13 Au -0.02139 -0.03063 -0.04672 14 Au 0.06179 0.01842 -0.00127 15 Au 0.00355 0.01534 0.00263 16 Au -0.03579 -0.03286 -0.02090 17 Au 0.00923 -0.00706 -0.00457 18 Au -0.00338 0.00729 0.02040 19 Au -0.02557 -0.01910 0.00306 20 Au -0.01460 -0.02874 0.02064 21 Au 0.01548 0.03038 -0.01380 22 Au -0.04457 0.03978 0.03318 23 Au 0.00602 0.01247 -0.01256 24 Au 0.02383 -0.02436 -0.05325 25 Au -0.03226 -0.01094 -0.00799 26 Au 0.02085 0.02549 -0.00901 27 Au -0.00351 -0.01685 0.06101 28 Au 0.00816 0.04458 0.03794 29 Au -0.05047 -0.05774 -0.03881 30 Au -0.01724 0.00405 0.02119 31 Au -0.02395 0.00990 0.01261 32 Au 0.00150 0.01764 -0.02411 33 Au -0.06327 -0.00163 0.01024 34 Au 0.00995 -0.00980 -0.02195 35 Au 0.02799 0.01910 -0.00325 36 Au 0.02381 0.01797 0.03631 37 Au 0.00894 0.00128 -0.00837 38 C -0.07574 -0.11223 -0.16716 39 O 0.23724 0.16316 0.14533 Positions: 0 Au 11.0762 10.0326 10.0368 1 Au 7.1139 10.0387 10.0307 2 Au 9.0000 12.0273 10.0282 3 Au 9.1171 8.0242 10.0067 4 Au 9.0015 10.0143 12.0282 5 Au 9.1163 10.0286 8.0155 6 Au 8.9865 12.0041 14.0763 7 Au 9.1155 12.0600 5.9752 8 Au 9.0583 8.0192 14.0240 9 Au 9.1367 7.9930 5.9753 10 Au 13.1904 9.9869 12.0762 11 Au 13.1417 10.0183 8.0203 12 Au 5.0857 9.9843 12.0278 13 Au 5.1847 10.0047 8.0120 14 Au 10.9936 13.9894 10.0478 15 Au 11.1131 5.9908 10.0214 16 Au 7.0224 14.0963 10.0041 17 Au 7.1705 5.9596 10.0344 18 Au 8.9670 14.0491 12.0712 19 Au 9.0532 14.0292 7.9897 20 Au 9.1135 5.9855 12.0612 21 Au 9.1359 5.9753 7.9807 22 Au 11.0620 10.0254 13.9652 23 Au 11.1199 10.0308 6.0022 24 Au 6.9803 9.9902 14.1005 25 Au 7.1629 10.0436 5.9542 26 Au 13.1543 12.0995 10.0025 27 Au 13.1452 8.0050 10.0067 28 Au 5.0967 12.0450 9.9933 29 Au 5.1914 8.0121 9.9990 30 Au 11.1253 12.1565 12.1631 31 Au 11.2263 12.1308 7.9332 32 Au 11.2373 7.9231 12.1150 33 Au 11.2470 7.9039 7.8992 34 Au 6.8724 12.1682 12.1914 35 Au 6.8863 12.2486 7.7689 36 Au 6.8866 7.7644 12.2425 37 Au 7.0003 7.8374 7.8285 38 C 14.4533 11.7008 11.7028 39 O 15.2730 12.3086 12.3080 .------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | Au | | | Au Au | | | Au Au O | | | Au Au C | | | Au AuAu Au Au | | | AuAu Au Au Au | | | Au Au Au | | | Au | | | Au Au Au AuAu | | | AuAu Au Au Au | | | AuAu | | | Au Au Au | | | Au | | .--------------Au--------------------------------. | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / |/ / *------------------------------------------------* Unit Cell: Periodic Length Points Spacing ----------------------------------------- x-axis no 20.0000 112 0.1786 y-axis no 20.0000 112 0.1786 z-axis no 20.0000 112 0.1786 Using the PBE Exchange-Correlation Functional. Spin-Paired Calculation Au-setup: name : Gold id : b12133f335f6ca0d89c4b1ccaa844e9a Z : 79 valence: 11 core : 68 charge : 0.0 file : /home/camp/askhl/setups/Au.PBE.gz cutoffs: 1.32(comp), 2.33(filt), 2.81(core), lmax=2 valence states: energy radius 6s(1) -5.728 1.323 6p(0) -0.775 1.323 5d(10) -6.891 1.323 *s 21.484 1.323 *p 26.436 1.323 *d 20.321 1.323 C-setup: name : Carbon id : 4aa54d4b901d75f77cc0ea3eec22967b Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/camp/askhl/setups/C.PBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2) -13.751 0.635 2p(2) -5.284 0.635 *s 13.461 0.635 *p 21.927 0.635 *d 0.000 0.635 O-setup: name : Oxygen id : c7d727ddbf81696289a2bba6bb064aec Z : 8 valence: 6 core : 2 charge : 0.0 file : /home/camp/askhl/setups/O.PBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -23.961 0.741 2p(4) -9.029 0.741 *s 3.251 0.741 *p 18.182 0.741 *d 0.000 0.741 Total Charge: 0.000000 Fermi Temperature: 0.010000 Mode: lcao Eigen Solver: lcao (direct) Diagonalizer: Lapack Inverse Cholesky: Lapack Poisson Solver: GaussSeidel (Mehrstellen finite-difference stencil) Interpolation: 6th Order Reference Energy: -19633809.731714 Gamma Point Calculation Using Domain Decomposition: 2 x 2 x 1 1 k-point in the Irreducible Part of the Brillouin Zone (total: 1) Linear Mixing Parameter: 0.1 Pulay Mixing with 5 Old Densities Damping of Long Wave Oscillations: 100 Convergence Criteria: Total Energy Change per Atom: 0.001 eV / atom Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 250 Bands to Converge: Occupied States Only Number of Valence Electrons: 428 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 08:19:33 -79.04153 2 5 iter: 2 08:19:53 -3.5 -79.04018 2 3 iter: 3 08:20:12 -3.8 -79.03984 1 2 iter: 4 08:20:31 -3.9 -79.03986 1 2 iter: 5 08:20:49 -4.1 -79.04010 2 2 ------------------------------------ Converged After 5 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -19633809.73171) ------------------------- Kinetic: -482.12036 Potential: +459.06496 External: +0.00000 XC: -57.24545 Entropy (-ST): -0.00114 Local: +1.26132 ------------------------- Free Energy: -79.04068 Zero Kelvin: -79.04010 Fermi Level: -4.35675202062 Band Eigenvalues Occupancy 0 -27.88614 2.00000 1 -14.62636 2.00000 2 -12.93147 2.00000 3 -11.97521 2.00000 4 -11.74764 2.00000 5 -11.74419 2.00000 6 -11.60069 2.00000 7 -11.46990 2.00000 8 -11.04901 2.00000 9 -10.97049 2.00000 10 -10.94261 2.00000 11 -10.88802 2.00000 12 -10.82010 2.00000 13 -10.74123 2.00000 14 -10.71319 2.00000 15 -10.69109 2.00000 16 -10.65693 2.00000 17 -10.62811 2.00000 18 -10.61883 2.00000 19 -10.46691 2.00000 20 -10.44681 2.00000 21 -10.42479 2.00000 22 -10.31461 2.00000 23 -10.27729 2.00000 24 -10.26600 2.00000 25 -10.14202 2.00000 26 -10.11868 2.00000 27 -10.11509 2.00000 28 -10.06296 2.00000 29 -10.03498 2.00000 30 -10.00521 2.00000 31 -10.00204 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2.00000 82 -8.74695 2.00000 83 -8.74349 2.00000 84 -8.70604 2.00000 85 -8.68354 2.00000 86 -8.66454 2.00000 87 -8.65280 2.00000 88 -8.64192 2.00000 89 -8.57682 2.00000 90 -8.56627 2.00000 91 -8.51496 2.00000 92 -8.50707 2.00000 93 -8.45396 2.00000 94 -8.43045 2.00000 95 -8.41754 2.00000 96 -8.39826 2.00000 97 -8.35840 2.00000 98 -8.35129 2.00000 99 -8.30946 2.00000 100 -8.29389 2.00000 101 -8.26599 2.00000 102 -8.26356 2.00000 103 -8.25004 2.00000 104 -8.24477 2.00000 105 -8.22837 2.00000 106 -8.22430 2.00000 107 -8.17789 2.00000 108 -8.17558 2.00000 109 -8.15171 2.00000 110 -8.12669 2.00000 111 -8.11091 2.00000 112 -8.08785 2.00000 113 -8.07933 2.00000 114 -8.06441 2.00000 115 -8.05473 2.00000 116 -8.04850 2.00000 117 -8.02700 2.00000 118 -8.02486 2.00000 119 -7.99037 2.00000 120 -7.95348 2.00000 121 -7.93774 2.00000 122 -7.93058 2.00000 123 -7.91430 2.00000 124 -7.89464 2.00000 125 -7.70695 2.00000 126 -7.63477 2.00000 127 -7.59485 2.00000 128 -7.59308 2.00000 129 -7.57556 2.00000 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2.00000 178 -6.88256 2.00000 179 -6.87950 2.00000 180 -6.87218 2.00000 181 -6.86447 2.00000 182 -6.85692 2.00000 183 -6.84917 2.00000 184 -6.84794 2.00000 185 -6.84366 2.00000 186 -6.80392 2.00000 187 -6.80136 2.00000 188 -6.76816 2.00000 189 -6.74724 2.00000 190 -6.66204 2.00000 191 -6.63428 2.00000 192 -6.61490 2.00000 193 -6.58858 2.00000 194 -6.57925 2.00000 195 -6.56730 2.00000 196 -6.56635 2.00000 197 -6.55108 2.00000 198 -6.50976 2.00000 199 -6.46594 2.00000 200 -6.44747 2.00000 201 -6.35279 2.00000 202 -6.35004 2.00000 203 -6.34191 2.00000 204 -6.30548 2.00000 205 -5.94678 2.00000 206 -5.90550 2.00000 207 -5.73854 2.00000 208 -5.72198 2.00000 209 -5.71288 2.00000 210 -5.56611 2.00000 211 -5.13872 2.00000 212 -4.53091 2.00000 213 -4.41086 1.99110 214 -4.30262 0.00888 215 -4.24178 0.00002 216 -4.11198 0.00000 217 -4.03012 0.00000 218 -3.97307 0.00000 219 -3.78981 0.00000 220 -3.66766 0.00000 221 -3.61721 0.00000 222 -3.51364 0.00000 223 -2.96839 0.00000 224 -2.86450 0.00000 225 -2.37649 0.00000 226 -2.25705 0.00000 227 -2.12694 0.00000 228 -2.09023 0.00000 229 -1.88536 0.00000 230 -1.85947 0.00000 231 -1.56961 0.00000 232 -1.32257 0.00000 233 -1.09217 0.00000 234 -1.06001 0.00000 235 -0.51282 0.00000 236 -0.48898 0.00000 237 -0.24576 0.00000 238 -0.22397 0.00000 239 0.52334 0.00000 240 0.59597 0.00000 241 0.78745 0.00000 242 0.81363 0.00000 243 1.01744 0.00000 244 1.13510 0.00000 245 1.18562 0.00000 246 1.26302 0.00000 247 1.30184 0.00000 248 1.54465 0.00000 249 1.68537 0.00000 Total Charge: -0.000000 electrons Dipole Moment: [-0.27031923 -0.06630837 -0.06966415] Forces in eV/Ang: 0 Au -0.01750 -0.01687 -0.03823 1 Au 0.01922 -0.01432 -0.00021 2 Au 0.01671 -0.03085 0.01723 3 Au 0.02099 -0.00896 0.00518 4 Au 0.00458 0.04257 -0.01336 5 Au 0.00423 -0.04157 0.03960 6 Au -0.00883 0.00310 -0.00388 7 Au -0.00066 0.03235 -0.01249 8 Au -0.00627 -0.02517 0.00082 9 Au 0.01482 0.00058 0.02222 10 Au -0.01935 -0.02497 0.02934 11 Au -0.02105 0.03669 -0.00217 12 Au -0.02248 0.01808 0.03345 13 Au -0.01967 0.00780 -0.02347 14 Au 0.04336 -0.00290 0.01708 15 Au -0.01562 0.02296 0.01963 16 Au -0.02834 -0.01587 -0.02683 17 Au -0.00231 -0.01603 -0.00285 18 Au 0.01284 0.00302 0.01153 19 Au -0.01221 -0.02401 0.01292 20 Au 0.02110 0.01625 0.00659 21 Au 0.01508 0.03251 -0.01108 22 Au -0.04533 0.03829 0.02223 23 Au 0.00465 0.01895 -0.01516 24 Au 0.01693 -0.04571 -0.03156 25 Au -0.01023 -0.00552 -0.00741 26 Au 0.01475 0.03589 0.00126 27 Au -0.01432 -0.02040 0.01392 28 Au -0.01387 0.01879 0.00849 29 Au -0.03676 -0.04997 -0.02692 30 Au -0.01160 0.01677 -0.00390 31 Au -0.02027 0.01298 0.02274 32 Au -0.04729 -0.00530 0.00271 33 Au -0.04623 -0.00017 0.02207 34 Au 0.02253 0.01250 -0.01471 35 Au -0.00481 -0.01516 -0.00076 36 Au -0.01093 0.02193 0.01094 37 Au 0.02198 0.00298 0.00194 38 C 0.13317 -0.01000 -0.05300 39 O 0.05429 0.01458 0.00524 Forces in eV/Ang: 0 Au -0.01750 -0.01687 -0.03823 1 Au 0.01922 -0.01432 -0.00021 2 Au 0.01671 -0.03085 0.01723 3 Au 0.02099 -0.00896 0.00518 4 Au 0.00458 0.04257 -0.01336 5 Au 0.00423 -0.04157 0.03960 6 Au -0.00883 0.00310 -0.00388 7 Au -0.00066 0.03235 -0.01249 8 Au -0.00627 -0.02517 0.00082 9 Au 0.01482 0.00058 0.02222 10 Au -0.01935 -0.02497 0.02934 11 Au -0.02105 0.03669 -0.00217 12 Au -0.02248 0.01808 0.03345 13 Au -0.01967 0.00780 -0.02347 14 Au 0.04336 -0.00290 0.01708 15 Au -0.01562 0.02296 0.01963 16 Au -0.02834 -0.01587 -0.02683 17 Au -0.00231 -0.01603 -0.00285 18 Au 0.01284 0.00302 0.01153 19 Au -0.01221 -0.02401 0.01292 20 Au 0.02110 0.01625 0.00659 21 Au 0.01508 0.03251 -0.01108 22 Au -0.04533 0.03829 0.02223 23 Au 0.00465 0.01895 -0.01516 24 Au 0.01693 -0.04571 -0.03156 25 Au -0.01023 -0.00552 -0.00741 26 Au 0.01475 0.03589 0.00126 27 Au -0.01432 -0.02040 0.01392 28 Au -0.01387 0.01879 0.00849 29 Au -0.03676 -0.04997 -0.02692 30 Au -0.01160 0.01677 -0.00390 31 Au -0.02027 0.01298 0.02274 32 Au -0.04729 -0.00530 0.00271 33 Au -0.04623 -0.00017 0.02207 34 Au 0.02253 0.01250 -0.01471 35 Au -0.00481 -0.01516 -0.00076 36 Au -0.01093 0.02193 0.01094 37 Au 0.02198 0.00298 0.00194 38 C 0.13317 -0.01000 -0.05300 39 O 0.05429 0.01458 0.00524 Positions: 0 Au 11.0658 10.0410 10.0426 1 Au 7.1073 10.0269 10.0276 2 Au 8.9886 12.0258 10.0375 3 Au 9.1119 8.0236 10.0136 4 Au 8.9901 10.0213 12.0309 5 Au 9.1084 10.0265 8.0182 6 Au 8.9657 12.0291 14.0642 7 Au 9.1048 12.0670 5.9742 8 Au 9.0455 8.0142 14.0189 9 Au 9.1382 7.9954 5.9812 10 Au 13.1734 10.0021 12.0940 11 Au 13.1353 10.0275 8.0243 12 Au 5.0820 9.9840 12.0239 13 Au 5.1820 9.9915 8.0046 14 Au 10.9940 13.9883 10.0481 15 Au 11.1087 5.9943 10.0286 16 Au 7.0001 14.0871 10.0051 17 Au 7.1709 5.9665 10.0349 18 Au 8.9500 14.0576 12.0611 19 Au 9.0480 14.0282 7.9995 20 Au 9.1013 5.9626 12.0681 21 Au 9.1353 5.9768 7.9816 22 Au 11.0321 10.0267 13.9808 23 Au 11.1129 10.0391 6.0046 24 Au 6.9707 10.0048 14.0924 25 Au 7.1564 10.0424 5.9504 26 Au 13.1573 12.1090 10.0086 27 Au 13.1415 8.0203 10.0266 28 Au 5.0952 12.0379 9.9904 29 Au 5.1786 8.0066 10.0011 30 Au 11.1137 12.1644 12.1769 31 Au 11.2193 12.1307 7.9361 32 Au 11.2210 7.9294 12.1178 33 Au 11.2386 7.9147 7.9133 34 Au 6.8506 12.1726 12.1891 35 Au 6.8863 12.2446 7.7699 36 Au 6.8898 7.7664 12.2418 37 Au 6.9857 7.8224 7.8155 38 C 14.4781 11.6805 11.6789 39 O 15.3024 12.2895 12.2889 .------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | Au | | | Au Au | | | Au AuAu O | | | Au C | | | Au AuAu Au Au | | | AuAu Au Au Au | | | Au Au Au | | | Au | | | Au Au Au AuAu | | | AuAu Au Au Au | | | AuAu | | | Au Au Au | | | Au | | .--------------Au--------------------------------. | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / |/ / *------------------------------------------------* Unit Cell: Periodic Length Points Spacing ----------------------------------------- x-axis no 20.0000 112 0.1786 y-axis no 20.0000 112 0.1786 z-axis no 20.0000 112 0.1786 Using the PBE Exchange-Correlation Functional. Spin-Paired Calculation Au-setup: name : Gold id : b12133f335f6ca0d89c4b1ccaa844e9a Z : 79 valence: 11 core : 68 charge : 0.0 file : /home/camp/askhl/setups/Au.PBE.gz cutoffs: 1.32(comp), 2.33(filt), 2.81(core), lmax=2 valence states: energy radius 6s(1) -5.728 1.323 6p(0) -0.775 1.323 5d(10) -6.891 1.323 *s 21.484 1.323 *p 26.436 1.323 *d 20.321 1.323 C-setup: name : Carbon id : 4aa54d4b901d75f77cc0ea3eec22967b Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/camp/askhl/setups/C.PBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2) -13.751 0.635 2p(2) -5.284 0.635 *s 13.461 0.635 *p 21.927 0.635 *d 0.000 0.635 O-setup: name : Oxygen id : c7d727ddbf81696289a2bba6bb064aec Z : 8 valence: 6 core : 2 charge : 0.0 file : /home/camp/askhl/setups/O.PBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -23.961 0.741 2p(4) -9.029 0.741 *s 3.251 0.741 *p 18.182 0.741 *d 0.000 0.741 Total Charge: 0.000000 Fermi Temperature: 0.010000 Mode: lcao Eigen Solver: lcao (direct) Diagonalizer: Lapack Inverse Cholesky: Lapack Poisson Solver: GaussSeidel (Mehrstellen finite-difference stencil) Interpolation: 6th Order Reference Energy: -19633809.731714 Gamma Point Calculation Using Domain Decomposition: 2 x 2 x 1 1 k-point in the Irreducible Part of the Brillouin Zone (total: 1) Linear Mixing Parameter: 0.1 Pulay Mixing with 5 Old Densities Damping of Long Wave Oscillations: 100 Convergence Criteria: Total Energy Change per Atom: 0.001 eV / atom Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 250 Bands to Converge: Occupied States Only Number of Valence Electrons: 428 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 08:21:42 -79.05145 2 5 iter: 2 08:22:02 -3.1 -79.04412 3 3 iter: 3 08:22:21 -3.4 -79.04267 2 2 iter: 4 08:22:40 -3.5 -79.04191 2 2 iter: 5 08:22:59 -3.8 -79.04255 2 2 iter: 6 08:23:18 -4.0 -79.04261 2 2 iter: 7 08:23:37 -4.2 -79.04257 2 2 ------------------------------------ Converged After 7 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -19633809.73171) ------------------------- Kinetic: -483.34668 Potential: +460.10129 External: +0.00000 XC: -57.05137 Entropy (-ST): -0.00137 Local: +1.25489 ------------------------- Free Energy: -79.04325 Zero Kelvin: -79.04257 Fermi Level: -4.36063510945 Band Eigenvalues Occupancy 0 -27.76157 2.00000 1 -14.60995 2.00000 2 -12.93647 2.00000 3 -11.93846 2.00000 4 -11.74830 2.00000 5 -11.74296 2.00000 6 -11.59069 2.00000 7 -11.42109 2.00000 8 -10.98416 2.00000 9 -10.97102 2.00000 10 -10.94336 2.00000 11 -10.88198 2.00000 12 -10.82518 2.00000 13 -10.74879 2.00000 14 -10.72058 2.00000 15 -10.68770 2.00000 16 -10.66125 2.00000 17 -10.62858 2.00000 18 -10.61637 2.00000 19 -10.46743 2.00000 20 -10.44977 2.00000 21 -10.43081 2.00000 22 -10.31197 2.00000 23 -10.28266 2.00000 24 -10.26830 2.00000 25 -10.13759 2.00000 26 -10.12321 2.00000 27 -10.12119 2.00000 28 -10.05855 2.00000 29 -10.03432 2.00000 30 -10.00615 2.00000 31 -9.99751 2.00000 32 -9.95726 2.00000 33 -9.94553 2.00000 34 -9.92709 2.00000 35 -9.91311 2.00000 36 -9.89671 2.00000 37 -9.88686 2.00000 38 -9.88244 2.00000 39 -9.87741 2.00000 40 -9.86075 2.00000 41 -9.85642 2.00000 42 -9.83927 2.00000 43 -9.78578 2.00000 44 -9.75242 2.00000 45 -9.73495 2.00000 46 -9.64989 2.00000 47 -9.64497 2.00000 48 -9.51569 2.00000 49 -9.51332 2.00000 50 -9.49592 2.00000 51 -9.48269 2.00000 52 -9.47619 2.00000 53 -9.45014 2.00000 54 -9.36700 2.00000 55 -9.26149 2.00000 56 -9.24058 2.00000 57 -9.23932 2.00000 58 -9.21319 2.00000 59 -9.19626 2.00000 60 -9.18618 2.00000 61 -9.16028 2.00000 62 -9.15311 2.00000 63 -9.14686 2.00000 64 -9.13298 2.00000 65 -9.12072 2.00000 66 -9.11161 2.00000 67 -9.09847 2.00000 68 -9.08633 2.00000 69 -9.07777 2.00000 70 -9.04720 2.00000 71 -9.03125 2.00000 72 -9.00421 2.00000 73 -8.99643 2.00000 74 -8.98695 2.00000 75 -8.97716 2.00000 76 -8.93858 2.00000 77 -8.93206 2.00000 78 -8.89039 2.00000 79 -8.85900 2.00000 80 -8.83524 2.00000 81 -8.82762 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130 -7.56779 2.00000 131 -7.55810 2.00000 132 -7.54127 2.00000 133 -7.53134 2.00000 134 -7.49956 2.00000 135 -7.48470 2.00000 136 -7.46671 2.00000 137 -7.46259 2.00000 138 -7.43474 2.00000 139 -7.40827 2.00000 140 -7.40011 2.00000 141 -7.37059 2.00000 142 -7.33004 2.00000 143 -7.32011 2.00000 144 -7.29736 2.00000 145 -7.28247 2.00000 146 -7.27241 2.00000 147 -7.25791 2.00000 148 -7.25094 2.00000 149 -7.24326 2.00000 150 -7.21653 2.00000 151 -7.18826 2.00000 152 -7.17643 2.00000 153 -7.16397 2.00000 154 -7.15152 2.00000 155 -7.14164 2.00000 156 -7.11047 2.00000 157 -7.10746 2.00000 158 -7.05203 2.00000 159 -7.04119 2.00000 160 -7.03402 2.00000 161 -7.01495 2.00000 162 -7.00869 2.00000 163 -6.99352 2.00000 164 -6.99049 2.00000 165 -6.98424 2.00000 166 -6.96196 2.00000 167 -6.95865 2.00000 168 -6.94437 2.00000 169 -6.94190 2.00000 170 -6.93687 2.00000 171 -6.93271 2.00000 172 -6.93040 2.00000 173 -6.92186 2.00000 174 -6.90820 2.00000 175 -6.89961 2.00000 176 -6.89741 2.00000 177 -6.88916 2.00000 178 -6.88524 2.00000 179 -6.87996 2.00000 180 -6.87444 2.00000 181 -6.86716 2.00000 182 -6.85797 2.00000 183 -6.85613 2.00000 184 -6.85054 2.00000 185 -6.84743 2.00000 186 -6.80825 2.00000 187 -6.80122 2.00000 188 -6.77134 2.00000 189 -6.75027 2.00000 190 -6.66398 2.00000 191 -6.63781 2.00000 192 -6.61437 2.00000 193 -6.59191 2.00000 194 -6.58223 2.00000 195 -6.56956 2.00000 196 -6.56760 2.00000 197 -6.55264 2.00000 198 -6.51360 2.00000 199 -6.47026 2.00000 200 -6.45065 2.00000 201 -6.35783 2.00000 202 -6.35379 2.00000 203 -6.34516 2.00000 204 -6.31185 2.00000 205 -5.94525 2.00000 206 -5.90519 2.00000 207 -5.74264 2.00000 208 -5.72267 2.00000 209 -5.71624 2.00000 210 -5.56638 2.00000 211 -5.14420 2.00000 212 -4.54298 2.00000 213 -4.41258 1.98897 214 -4.30867 0.01101 215 -4.24749 0.00002 216 -4.11231 0.00000 217 -4.02613 0.00000 218 -3.97796 0.00000 219 -3.78811 0.00000 220 -3.66923 0.00000 221 -3.62420 0.00000 222 -3.51353 0.00000 223 -2.98391 0.00000 224 -2.87674 0.00000 225 -2.37909 0.00000 226 -2.25731 0.00000 227 -2.12157 0.00000 228 -2.10183 0.00000 229 -1.88172 0.00000 230 -1.86709 0.00000 231 -1.57067 0.00000 232 -1.33126 0.00000 233 -1.09997 0.00000 234 -1.06773 0.00000 235 -0.51241 0.00000 236 -0.49036 0.00000 237 -0.25648 0.00000 238 -0.22314 0.00000 239 0.52402 0.00000 240 0.59276 0.00000 241 0.78652 0.00000 242 0.80920 0.00000 243 1.01190 0.00000 244 1.12427 0.00000 245 1.18628 0.00000 246 1.26225 0.00000 247 1.29295 0.00000 248 1.53878 0.00000 249 1.68042 0.00000 Total Charge: 0.000000 electrons Dipole Moment: [-0.2901509 -0.07091423 -0.06960522] Forces in eV/Ang: 0 Au 0.02784 -0.00436 -0.02743 1 Au 0.00603 -0.00832 -0.01261 2 Au 0.02393 0.00182 -0.02506 3 Au 0.02747 -0.02072 -0.01192 4 Au 0.01078 0.02770 -0.00729 5 Au -0.01210 -0.02979 0.02287 6 Au -0.00531 -0.01304 0.05256 7 Au 0.01969 -0.00337 -0.00614 8 Au -0.00439 -0.02279 0.02196 9 Au -0.00304 -0.00199 0.00208 10 Au -0.03606 -0.02379 0.02470 11 Au -0.02136 0.00872 0.01534 12 Au -0.05892 -0.01523 0.02284 13 Au -0.02078 0.04500 -0.00186 14 Au 0.02221 -0.03332 0.04224 15 Au -0.01838 0.02677 0.01887 16 Au 0.00169 0.03876 -0.04862 17 Au -0.03308 -0.04474 -0.02456 18 Au 0.03189 0.02620 0.00336 19 Au -0.01754 -0.03250 0.03150 20 Au 0.06245 0.07491 -0.00914 21 Au 0.01572 0.03149 -0.00537 22 Au -0.02709 0.04996 -0.01097 23 Au -0.00151 0.00529 -0.02073 24 Au 0.04687 -0.08050 0.02007 25 Au 0.02058 -0.01276 -0.00149 26 Au -0.02678 0.00493 -0.01645 27 Au -0.04850 -0.01852 -0.02815 28 Au -0.08083 -0.02961 -0.04040 29 Au -0.00506 -0.04731 -0.03869 30 Au 0.02314 -0.00146 -0.05079 31 Au -0.02772 0.03143 0.03334 32 Au -0.04769 -0.00463 0.02698 33 Au -0.01512 0.00108 0.02911 34 Au 0.05208 0.04632 0.01428 35 Au -0.04121 -0.04565 -0.00800 36 Au -0.07172 0.01764 -0.02258 37 Au 0.04189 0.01206 0.03724 38 C 0.43918 0.31382 0.29501 39 O -0.26881 -0.27450 -0.27622 Forces in eV/Ang: 0 Au 0.02784 -0.00436 -0.02743 1 Au 0.00603 -0.00832 -0.01261 2 Au 0.02393 0.00182 -0.02506 3 Au 0.02747 -0.02072 -0.01192 4 Au 0.01078 0.02770 -0.00729 5 Au -0.01210 -0.02979 0.02287 6 Au -0.00531 -0.01304 0.05256 7 Au 0.01969 -0.00337 -0.00614 8 Au -0.00439 -0.02279 0.02196 9 Au -0.00304 -0.00199 0.00208 10 Au -0.03606 -0.02379 0.02470 11 Au -0.02136 0.00872 0.01534 12 Au -0.05892 -0.01523 0.02284 13 Au -0.02078 0.04500 -0.00186 14 Au 0.02221 -0.03332 0.04224 15 Au -0.01838 0.02677 0.01887 16 Au 0.00169 0.03876 -0.04862 17 Au -0.03308 -0.04474 -0.02456 18 Au 0.03189 0.02620 0.00336 19 Au -0.01754 -0.03250 0.03150 20 Au 0.06245 0.07491 -0.00914 21 Au 0.01572 0.03149 -0.00537 22 Au -0.02709 0.04996 -0.01097 23 Au -0.00151 0.00529 -0.02073 24 Au 0.04687 -0.08050 0.02007 25 Au 0.02058 -0.01276 -0.00149 26 Au -0.02678 0.00493 -0.01645 27 Au -0.04850 -0.01852 -0.02815 28 Au -0.08083 -0.02961 -0.04040 29 Au -0.00506 -0.04731 -0.03869 30 Au 0.02314 -0.00146 -0.05079 31 Au -0.02772 0.03143 0.03334 32 Au -0.04769 -0.00463 0.02698 33 Au -0.01512 0.00108 0.02911 34 Au 0.05208 0.04632 0.01428 35 Au -0.04121 -0.04565 -0.00800 36 Au -0.07172 0.01764 -0.02258 37 Au 0.04189 0.01206 0.03724 38 C 0.43918 0.31382 0.29501 39 O -0.26881 -0.27450 -0.27622 Positions: 0 Au 11.0670 10.0394 10.0411 1 Au 7.1085 10.0285 10.0282 2 Au 8.9907 12.0252 10.0358 3 Au 9.1127 8.0243 10.0121 4 Au 8.9918 10.0213 12.0300 5 Au 9.1087 10.0258 8.0195 6 Au 8.9686 12.0232 14.0665 7 Au 9.1054 12.0656 5.9738 8 Au 9.0461 8.0152 14.0210 9 Au 9.1381 7.9945 5.9807 10 Au 13.1737 9.9973 12.0921 11 Au 13.1355 10.0274 8.0240 12 Au 5.0815 9.9844 12.0253 13 Au 5.1806 9.9929 8.0038 14 Au 10.9953 13.9893 10.0477 15 Au 11.1096 5.9937 10.0277 16 Au 7.0035 14.0883 10.0034 17 Au 7.1727 5.9654 10.0339 18 Au 8.9533 14.0569 12.0622 19 Au 9.0481 14.0284 8.0003 20 Au 9.1038 5.9663 12.0672 21 Au 9.1356 5.9771 7.9817 22 Au 11.0365 10.0268 13.9796 23 Au 11.1138 10.0370 6.0034 24 Au 6.9733 10.0022 14.0928 25 Au 7.1568 10.0424 5.9511 26 Au 13.1561 12.1084 10.0081 27 Au 13.1413 8.0177 10.0235 28 Au 5.0938 12.0385 9.9904 29 Au 5.1799 8.0067 9.9989 30 Au 11.1166 12.1631 12.1739 31 Au 11.2200 12.1314 7.9360 32 Au 11.2227 7.9294 12.1180 33 Au 11.2374 7.9121 7.9109 34 Au 6.8574 12.1716 12.1874 35 Au 6.8866 12.2451 7.7700 36 Au 6.8892 7.7666 12.2425 37 Au 6.9884 7.8248 7.8177 38 C 14.4767 11.6826 11.6804 39 O 15.3314 12.2700 12.2693 .------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | Au | | | Au Au | | | Au AuAu O | | | Au C | | | Au AuAu Au Au | | | AuAu Au Au Au | | | Au Au Au | | | Au | | | Au Au Au AuAu | | | AuAu Au Au Au | | | AuAu | | | Au Au Au | | | Au | | .--------------Au--------------------------------. | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / |/ / *------------------------------------------------* Unit Cell: Periodic Length Points Spacing ----------------------------------------- x-axis no 20.0000 112 0.1786 y-axis no 20.0000 112 0.1786 z-axis no 20.0000 112 0.1786 Using the PBE Exchange-Correlation Functional. Spin-Paired Calculation Au-setup: name : Gold id : b12133f335f6ca0d89c4b1ccaa844e9a Z : 79 valence: 11 core : 68 charge : 0.0 file : /home/camp/askhl/setups/Au.PBE.gz cutoffs: 1.32(comp), 2.33(filt), 2.81(core), lmax=2 valence states: energy radius 6s(1) -5.728 1.323 6p(0) -0.775 1.323 5d(10) -6.891 1.323 *s 21.484 1.323 *p 26.436 1.323 *d 20.321 1.323 C-setup: name : Carbon id : 4aa54d4b901d75f77cc0ea3eec22967b Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/camp/askhl/setups/C.PBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2) -13.751 0.635 2p(2) -5.284 0.635 *s 13.461 0.635 *p 21.927 0.635 *d 0.000 0.635 O-setup: name : Oxygen id : c7d727ddbf81696289a2bba6bb064aec Z : 8 valence: 6 core : 2 charge : 0.0 file : /home/camp/askhl/setups/O.PBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -23.961 0.741 2p(4) -9.029 0.741 *s 3.251 0.741 *p 18.182 0.741 *d 0.000 0.741 Total Charge: 0.000000 Fermi Temperature: 0.010000 Mode: lcao Eigen Solver: lcao (direct) Diagonalizer: Lapack Inverse Cholesky: Lapack Poisson Solver: GaussSeidel (Mehrstellen finite-difference stencil) Interpolation: 6th Order Reference Energy: -19633809.731714 Gamma Point Calculation Using Domain Decomposition: 2 x 2 x 1 1 k-point in the Irreducible Part of the Brillouin Zone (total: 1) Linear Mixing Parameter: 0.1 Pulay Mixing with 5 Old Densities Damping of Long Wave Oscillations: 100 Convergence Criteria: Total Energy Change per Atom: 0.001 eV / atom Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 250 Bands to Converge: Occupied States Only Number of Valence Electrons: 428 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 08:24:29 -79.04654 1 5 iter: 2 08:24:48 -3.7 -79.04710 2 2 iter: 3 08:25:07 -3.9 -79.04738 2 2 iter: 4 08:25:26 -4.1 -79.04689 2 2 ------------------------------------ Converged After 4 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -19633809.73171) ------------------------- Kinetic: -483.65517 Potential: +460.34927 External: +0.00000 XC: -57.02476 Entropy (-ST): -0.00135 Local: +1.28445 ------------------------- Free Energy: -79.04757 Zero Kelvin: -79.04689 Fermi Level: -4.36227883318 Band Eigenvalues Occupancy 0 -27.76145 2.00000 1 -14.60339 2.00000 2 -12.93965 2.00000 3 -11.93696 2.00000 4 -11.75161 2.00000 5 -11.74271 2.00000 6 -11.58866 2.00000 7 -11.41493 2.00000 8 -10.98626 2.00000 9 -10.97163 2.00000 10 -10.94410 2.00000 11 -10.88427 2.00000 12 -10.82645 2.00000 13 -10.74962 2.00000 14 -10.71942 2.00000 15 -10.69083 2.00000 16 -10.66228 2.00000 17 -10.63208 2.00000 18 -10.61772 2.00000 19 -10.46898 2.00000 20 -10.45101 2.00000 21 -10.43326 2.00000 22 -10.31317 2.00000 23 -10.28274 2.00000 24 -10.26790 2.00000 25 -10.14002 2.00000 26 -10.12510 2.00000 27 -10.12164 2.00000 28 -10.05749 2.00000 29 -10.03535 2.00000 30 -10.00483 2.00000 31 -9.99746 2.00000 32 -9.95780 2.00000 33 -9.94648 2.00000 34 -9.92949 2.00000 35 -9.91227 2.00000 36 -9.89604 2.00000 37 -9.88703 2.00000 38 -9.88152 2.00000 39 -9.87688 2.00000 40 -9.86113 2.00000 41 -9.85623 2.00000 42 -9.83986 2.00000 43 -9.78561 2.00000 44 -9.75134 2.00000 45 -9.73382 2.00000 46 -9.65060 2.00000 47 -9.64617 2.00000 48 -9.51552 2.00000 49 -9.51314 2.00000 50 -9.49422 2.00000 51 -9.48254 2.00000 52 -9.47599 2.00000 53 -9.45012 2.00000 54 -9.36628 2.00000 55 -9.26137 2.00000 56 -9.24090 2.00000 57 -9.24020 2.00000 58 -9.21389 2.00000 59 -9.19746 2.00000 60 -9.18478 2.00000 61 -9.15963 2.00000 62 -9.15148 2.00000 63 -9.14708 2.00000 64 -9.13372 2.00000 65 -9.12005 2.00000 66 -9.11135 2.00000 67 -9.09928 2.00000 68 -9.08552 2.00000 69 -9.07661 2.00000 70 -9.04743 2.00000 71 -9.03201 2.00000 72 -9.00440 2.00000 73 -8.99634 2.00000 74 -8.98724 2.00000 75 -8.97945 2.00000 76 -8.93798 2.00000 77 -8.93286 2.00000 78 -8.88979 2.00000 79 -8.85944 2.00000 80 -8.83624 2.00000 81 -8.82817 2.00000 82 -8.74690 2.00000 83 -8.74043 2.00000 84 -8.70659 2.00000 85 -8.68307 2.00000 86 -8.66493 2.00000 87 -8.65811 2.00000 88 -8.63997 2.00000 89 -8.58376 2.00000 90 -8.57376 2.00000 91 -8.51744 2.00000 92 -8.50982 2.00000 93 -8.45101 2.00000 94 -8.43334 2.00000 95 -8.41774 2.00000 96 -8.40154 2.00000 97 -8.36203 2.00000 98 -8.35578 2.00000 99 -8.30798 2.00000 100 -8.29799 2.00000 101 -8.26703 2.00000 102 -8.26570 2.00000 103 -8.25233 2.00000 104 -8.24681 2.00000 105 -8.23193 2.00000 106 -8.22506 2.00000 107 -8.18328 2.00000 108 -8.17744 2.00000 109 -8.15826 2.00000 110 -8.13145 2.00000 111 -8.10656 2.00000 112 -8.08916 2.00000 113 -8.08136 2.00000 114 -8.06910 2.00000 115 -8.06372 2.00000 116 -8.04580 2.00000 117 -8.03169 2.00000 118 -8.02944 2.00000 119 -7.99280 2.00000 120 -7.96333 2.00000 121 -7.93912 2.00000 122 -7.93403 2.00000 123 -7.91710 2.00000 124 -7.90129 2.00000 125 -7.70572 2.00000 126 -7.63627 2.00000 127 -7.59651 2.00000 128 -7.59422 2.00000 129 -7.57695 2.00000 130 -7.56732 2.00000 131 -7.55828 2.00000 132 -7.54239 2.00000 133 -7.53301 2.00000 134 -7.49860 2.00000 135 -7.48541 2.00000 136 -7.46533 2.00000 137 -7.46294 2.00000 138 -7.43512 2.00000 139 -7.40802 2.00000 140 -7.39819 2.00000 141 -7.37206 2.00000 142 -7.32972 2.00000 143 -7.32128 2.00000 144 -7.29656 2.00000 145 -7.28213 2.00000 146 -7.27193 2.00000 147 -7.25825 2.00000 148 -7.25145 2.00000 149 -7.24254 2.00000 150 -7.21664 2.00000 151 -7.18890 2.00000 152 -7.17580 2.00000 153 -7.16421 2.00000 154 -7.15251 2.00000 155 -7.14223 2.00000 156 -7.11074 2.00000 157 -7.10794 2.00000 158 -7.05212 2.00000 159 -7.04187 2.00000 160 -7.03250 2.00000 161 -7.01490 2.00000 162 -7.00888 2.00000 163 -6.99332 2.00000 164 -6.99148 2.00000 165 -6.98496 2.00000 166 -6.96267 2.00000 167 -6.95954 2.00000 168 -6.94397 2.00000 169 -6.94139 2.00000 170 -6.93666 2.00000 171 -6.93346 2.00000 172 -6.93061 2.00000 173 -6.92278 2.00000 174 -6.90894 2.00000 175 -6.90001 2.00000 176 -6.89816 2.00000 177 -6.89021 2.00000 178 -6.88546 2.00000 179 -6.88037 2.00000 180 -6.87481 2.00000 181 -6.86794 2.00000 182 -6.85875 2.00000 183 -6.85617 2.00000 184 -6.85091 2.00000 185 -6.84831 2.00000 186 -6.80859 2.00000 187 -6.80270 2.00000 188 -6.77184 2.00000 189 -6.75047 2.00000 190 -6.66500 2.00000 191 -6.63865 2.00000 192 -6.61583 2.00000 193 -6.59300 2.00000 194 -6.58262 2.00000 195 -6.57033 2.00000 196 -6.56834 2.00000 197 -6.55277 2.00000 198 -6.51417 2.00000 199 -6.47081 2.00000 200 -6.45043 2.00000 201 -6.35830 2.00000 202 -6.35468 2.00000 203 -6.34624 2.00000 204 -6.31228 2.00000 205 -5.94608 2.00000 206 -5.90609 2.00000 207 -5.74348 2.00000 208 -5.72375 2.00000 209 -5.71596 2.00000 210 -5.56693 2.00000 211 -5.14029 2.00000 212 -4.54201 2.00000 213 -4.41438 1.98914 214 -4.31016 0.01084 215 -4.24765 0.00002 216 -4.11371 0.00000 217 -4.02836 0.00000 218 -3.97718 0.00000 219 -3.78898 0.00000 220 -3.66928 0.00000 221 -3.62289 0.00000 222 -3.51366 0.00000 223 -2.97422 0.00000 224 -2.87644 0.00000 225 -2.37987 0.00000 226 -2.26074 0.00000 227 -2.12316 0.00000 228 -2.10799 0.00000 229 -1.88372 0.00000 230 -1.86873 0.00000 231 -1.56941 0.00000 232 -1.32490 0.00000 233 -1.09959 0.00000 234 -1.06758 0.00000 235 -0.51623 0.00000 236 -0.49222 0.00000 237 -0.25776 0.00000 238 -0.22417 0.00000 239 0.51860 0.00000 240 0.59101 0.00000 241 0.78034 0.00000 242 0.80863 0.00000 243 1.01315 0.00000 244 1.13060 0.00000 245 1.18693 0.00000 246 1.25842 0.00000 247 1.29312 0.00000 248 1.53867 0.00000 249 1.67944 0.00000 Total Charge: 0.000000 electrons Dipole Moment: [-0.2911511 -0.07103372 -0.0705713 ] Forces in eV/Ang: 0 Au 0.02956 -0.00652 -0.02573 1 Au -0.03064 -0.01692 -0.01508 2 Au 0.03597 0.01501 -0.01059 3 Au 0.02744 -0.03188 0.01216 4 Au 0.02865 0.01497 0.00154 5 Au 0.00378 -0.01899 -0.01153 6 Au 0.01328 0.01203 0.03865 7 Au 0.02688 -0.00164 0.00564 8 Au 0.00699 -0.02171 0.01011 9 Au 0.00022 0.00650 -0.01126 10 Au 0.00264 0.01571 0.02237 11 Au -0.03771 0.00373 0.01426 12 Au -0.05622 -0.00808 0.01752 13 Au -0.01382 0.04315 0.00756 14 Au 0.01515 -0.02841 0.04692 15 Au -0.01887 0.02355 0.02337 16 Au -0.01681 0.02591 -0.03315 17 Au -0.04073 -0.03640 -0.00632 18 Au 0.04040 0.02227 0.01238 19 Au -0.00988 -0.03142 0.01126 20 Au 0.05013 0.07851 -0.00995 21 Au 0.01745 0.01736 -0.00789 22 Au -0.03245 0.04759 -0.00450 23 Au -0.00520 0.01521 -0.01478 24 Au 0.02600 -0.07502 0.00799 25 Au 0.01910 -0.01251 0.00077 26 Au -0.01146 0.00054 0.00747 27 Au -0.05344 -0.01010 -0.02331 28 Au -0.06816 -0.01799 -0.02762 29 Au -0.00340 -0.03764 -0.02029 30 Au 0.00029 0.00438 -0.02735 31 Au -0.03320 0.01787 0.01708 32 Au -0.05805 -0.01377 0.02244 33 Au 0.01033 0.01491 0.02688 34 Au 0.01848 0.03671 0.00303 35 Au -0.04739 -0.04549 -0.00709 36 Au -0.06827 0.01072 -0.03150 37 Au 0.02768 0.01507 0.02978 38 C 0.49255 0.25686 0.25896 39 O -0.30429 -0.26321 -0.26094 Forces in eV/Ang: 0 Au 0.02956 -0.00652 -0.02573 1 Au -0.03064 -0.01692 -0.01508 2 Au 0.03597 0.01501 -0.01059 3 Au 0.02744 -0.03188 0.01216 4 Au 0.02865 0.01497 0.00154 5 Au 0.00378 -0.01899 -0.01153 6 Au 0.01328 0.01203 0.03865 7 Au 0.02688 -0.00164 0.00564 8 Au 0.00699 -0.02171 0.01011 9 Au 0.00022 0.00650 -0.01126 10 Au 0.00264 0.01571 0.02237 11 Au -0.03771 0.00373 0.01426 12 Au -0.05622 -0.00808 0.01752 13 Au -0.01382 0.04315 0.00756 14 Au 0.01515 -0.02841 0.04692 15 Au -0.01887 0.02355 0.02337 16 Au -0.01681 0.02591 -0.03315 17 Au -0.04073 -0.03640 -0.00632 18 Au 0.04040 0.02227 0.01238 19 Au -0.00988 -0.03142 0.01126 20 Au 0.05013 0.07851 -0.00995 21 Au 0.01745 0.01736 -0.00789 22 Au -0.03245 0.04759 -0.00450 23 Au -0.00520 0.01521 -0.01478 24 Au 0.02600 -0.07502 0.00799 25 Au 0.01910 -0.01251 0.00077 26 Au -0.01146 0.00054 0.00747 27 Au -0.05344 -0.01010 -0.02331 28 Au -0.06816 -0.01799 -0.02762 29 Au -0.00340 -0.03764 -0.02029 30 Au 0.00029 0.00438 -0.02735 31 Au -0.03320 0.01787 0.01708 32 Au -0.05805 -0.01377 0.02244 33 Au 0.01033 0.01491 0.02688 34 Au 0.01848 0.03671 0.00303 35 Au -0.04739 -0.04549 -0.00709 36 Au -0.06827 0.01072 -0.03150 37 Au 0.02768 0.01507 0.02978 38 C 0.49255 0.25686 0.25896 39 O -0.30429 -0.26321 -0.26094 Positions: 0 Au 11.0707 10.0355 10.0369 1 Au 7.1098 10.0290 10.0274 2 Au 8.9965 12.0247 10.0349 3 Au 9.1150 8.0243 10.0118 4 Au 8.9974 10.0217 12.0285 5 Au 9.1107 10.0245 8.0209 6 Au 8.9745 12.0213 14.0689 7 Au 9.1069 12.0631 5.9732 8 Au 9.0513 8.0135 14.0213 9 Au 9.1373 7.9929 5.9802 10 Au 13.1759 9.9943 12.0900 11 Au 13.1350 10.0275 8.0238 12 Au 5.0799 9.9874 12.0287 13 Au 5.1780 9.9962 8.0050 14 Au 10.9986 13.9890 10.0485 15 Au 11.1088 5.9933 10.0260 16 Au 7.0074 14.0879 10.0002 17 Au 7.1719 5.9643 10.0332 18 Au 8.9604 14.0558 12.0653 19 Au 9.0520 14.0260 7.9986 20 Au 9.1065 5.9730 12.0630 21 Au 9.1350 5.9780 7.9805 22 Au 11.0402 10.0278 13.9774 23 Au 11.1146 10.0345 6.0013 24 Au 6.9782 9.9968 14.0914 25 Au 7.1584 10.0409 5.9529 26 Au 13.1565 12.1068 10.0069 27 Au 13.1413 8.0129 10.0200 28 Au 5.0919 12.0409 9.9922 29 Au 5.1795 8.0063 9.9986 30 Au 11.1218 12.1609 12.1693 31 Au 11.2233 12.1320 7.9351 32 Au 11.2245 7.9277 12.1182 33 Au 11.2359 7.9093 7.9085 34 Au 6.8664 12.1704 12.1850 35 Au 6.8860 12.2431 7.7718 36 Au 6.8875 7.7692 12.2420 37 Au 6.9898 7.8283 7.8212 38 C 14.4833 11.6832 11.6788 39 O 15.3604 12.2506 12.2498 .------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | Au | | | Au Au | | | Au AuAu O | | | Au C | | | Au AuAu Au Au | | | AuAu Au Au Au | | | Au Au Au | | | Au | | | Au Au Au AuAu | | | AuAu Au Au Au | | | AuAu | | | Au Au Au | | | Au | | .--------------Au--------------------------------. | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / |/ / *------------------------------------------------* Unit Cell: Periodic Length Points Spacing ----------------------------------------- x-axis no 20.0000 112 0.1786 y-axis no 20.0000 112 0.1786 z-axis no 20.0000 112 0.1786 Using the PBE Exchange-Correlation Functional. Spin-Paired Calculation Au-setup: name : Gold id : b12133f335f6ca0d89c4b1ccaa844e9a Z : 79 valence: 11 core : 68 charge : 0.0 file : /home/camp/askhl/setups/Au.PBE.gz cutoffs: 1.32(comp), 2.33(filt), 2.81(core), lmax=2 valence states: energy radius 6s(1) -5.728 1.323 6p(0) -0.775 1.323 5d(10) -6.891 1.323 *s 21.484 1.323 *p 26.436 1.323 *d 20.321 1.323 C-setup: name : Carbon id : 4aa54d4b901d75f77cc0ea3eec22967b Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/camp/askhl/setups/C.PBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2) -13.751 0.635 2p(2) -5.284 0.635 *s 13.461 0.635 *p 21.927 0.635 *d 0.000 0.635 O-setup: name : Oxygen id : c7d727ddbf81696289a2bba6bb064aec Z : 8 valence: 6 core : 2 charge : 0.0 file : /home/camp/askhl/setups/O.PBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -23.961 0.741 2p(4) -9.029 0.741 *s 3.251 0.741 *p 18.182 0.741 *d 0.000 0.741 Total Charge: 0.000000 Fermi Temperature: 0.010000 Mode: lcao Eigen Solver: lcao (direct) Diagonalizer: Lapack Inverse Cholesky: Lapack Poisson Solver: GaussSeidel (Mehrstellen finite-difference stencil) Interpolation: 6th Order Reference Energy: -19633809.731714 Gamma Point Calculation Using Domain Decomposition: 2 x 2 x 1 1 k-point in the Irreducible Part of the Brillouin Zone (total: 1) Linear Mixing Parameter: 0.1 Pulay Mixing with 5 Old Densities Damping of Long Wave Oscillations: 100 Convergence Criteria: Total Energy Change per Atom: 0.001 eV / atom Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 250 Bands to Converge: Occupied States Only Number of Valence Electrons: 428 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 08:26:18 -79.05279 2 5 iter: 2 08:26:37 -3.5 -79.05270 2 2 iter: 3 08:26:55 -3.7 -79.05266 2 2 iter: 4 08:27:14 -4.0 -79.05195 2 2 iter: 5 08:27:32 -4.2 -79.05180 2 2 ------------------------------------ Converged After 5 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -19633809.73171) ------------------------- Kinetic: -483.29172 Potential: +460.01554 External: +0.00000 XC: -57.07510 Entropy (-ST): -0.00138 Local: +1.30018 ------------------------- Free Energy: -79.05249 Zero Kelvin: -79.05180 Fermi Level: -4.36193651644 Band Eigenvalues Occupancy 0 -27.81419 2.00000 1 -14.59611 2.00000 2 -12.93931 2.00000 3 -11.94725 2.00000 4 -11.75265 2.00000 5 -11.74173 2.00000 6 -11.58972 2.00000 7 -11.42471 2.00000 8 -11.00045 2.00000 9 -10.97789 2.00000 10 -10.94223 2.00000 11 -10.88600 2.00000 12 -10.82456 2.00000 13 -10.74817 2.00000 14 -10.71488 2.00000 15 -10.69136 2.00000 16 -10.66208 2.00000 17 -10.63367 2.00000 18 -10.62063 2.00000 19 -10.46828 2.00000 20 -10.45005 2.00000 21 -10.43332 2.00000 22 -10.31393 2.00000 23 -10.28061 2.00000 24 -10.26539 2.00000 25 -10.14003 2.00000 26 -10.12515 2.00000 27 -10.12000 2.00000 28 -10.05893 2.00000 29 -10.03400 2.00000 30 -10.00298 2.00000 31 -9.99729 2.00000 32 -9.95509 2.00000 33 -9.94468 2.00000 34 -9.92809 2.00000 35 -9.90902 2.00000 36 -9.89367 2.00000 37 -9.88385 2.00000 38 -9.88001 2.00000 39 -9.87388 2.00000 40 -9.85977 2.00000 41 -9.85372 2.00000 42 -9.83877 2.00000 43 -9.78361 2.00000 44 -9.75064 2.00000 45 -9.73195 2.00000 46 -9.64959 2.00000 47 -9.64577 2.00000 48 -9.51169 2.00000 49 -9.50980 2.00000 50 -9.49269 2.00000 51 -9.48137 2.00000 52 -9.47683 2.00000 53 -9.44866 2.00000 54 -9.36320 2.00000 55 -9.25660 2.00000 56 -9.23880 2.00000 57 -9.23808 2.00000 58 -9.21351 2.00000 59 -9.19670 2.00000 60 -9.18172 2.00000 61 -9.15689 2.00000 62 -9.14779 2.00000 63 -9.14513 2.00000 64 -9.13276 2.00000 65 -9.11825 2.00000 66 -9.10928 2.00000 67 -9.09837 2.00000 68 -9.08374 2.00000 69 -9.07402 2.00000 70 -9.04509 2.00000 71 -9.03031 2.00000 72 -9.00397 2.00000 73 -8.99412 2.00000 74 -8.98612 2.00000 75 -8.97851 2.00000 76 -8.93655 2.00000 77 -8.93172 2.00000 78 -8.88504 2.00000 79 -8.85853 2.00000 80 -8.83499 2.00000 81 -8.82647 2.00000 82 -8.74451 2.00000 83 -8.73986 2.00000 84 -8.70495 2.00000 85 -8.68183 2.00000 86 -8.66426 2.00000 87 -8.65502 2.00000 88 -8.64037 2.00000 89 -8.58047 2.00000 90 -8.56973 2.00000 91 -8.51423 2.00000 92 -8.50898 2.00000 93 -8.44671 2.00000 94 -8.43232 2.00000 95 -8.41565 2.00000 96 -8.39955 2.00000 97 -8.35932 2.00000 98 -8.35363 2.00000 99 -8.30641 2.00000 100 -8.29676 2.00000 101 -8.26654 2.00000 102 -8.26329 2.00000 103 -8.25192 2.00000 104 -8.24530 2.00000 105 -8.23148 2.00000 106 -8.22441 2.00000 107 -8.18091 2.00000 108 -8.17817 2.00000 109 -8.15847 2.00000 110 -8.12777 2.00000 111 -8.10593 2.00000 112 -8.08980 2.00000 113 -8.08068 2.00000 114 -8.06841 2.00000 115 -8.06242 2.00000 116 -8.04664 2.00000 117 -8.03092 2.00000 118 -8.02847 2.00000 119 -7.99308 2.00000 120 -7.96120 2.00000 121 -7.93725 2.00000 122 -7.93344 2.00000 123 -7.91506 2.00000 124 -7.90324 2.00000 125 -7.70172 2.00000 126 -7.63375 2.00000 127 -7.59467 2.00000 128 -7.59125 2.00000 129 -7.57534 2.00000 130 -7.56540 2.00000 131 -7.55570 2.00000 132 -7.53931 2.00000 133 -7.53298 2.00000 134 -7.49606 2.00000 135 -7.48366 2.00000 136 -7.46239 2.00000 137 -7.45973 2.00000 138 -7.43243 2.00000 139 -7.40716 2.00000 140 -7.39535 2.00000 141 -7.37110 2.00000 142 -7.32805 2.00000 143 -7.31913 2.00000 144 -7.29460 2.00000 145 -7.27901 2.00000 146 -7.26978 2.00000 147 -7.25565 2.00000 148 -7.25012 2.00000 149 -7.24027 2.00000 150 -7.21432 2.00000 151 -7.18673 2.00000 152 -7.17319 2.00000 153 -7.16210 2.00000 154 -7.15114 2.00000 155 -7.14061 2.00000 156 -7.10980 2.00000 157 -7.10666 2.00000 158 -7.04973 2.00000 159 -7.04062 2.00000 160 -7.02909 2.00000 161 -7.01251 2.00000 162 -7.00628 2.00000 163 -6.99087 2.00000 164 -6.98922 2.00000 165 -6.98409 2.00000 166 -6.96029 2.00000 167 -6.95748 2.00000 168 -6.94202 2.00000 169 -6.93989 2.00000 170 -6.93329 2.00000 171 -6.93097 2.00000 172 -6.92759 2.00000 173 -6.92130 2.00000 174 -6.90823 2.00000 175 -6.89769 2.00000 176 -6.89656 2.00000 177 -6.88842 2.00000 178 -6.88285 2.00000 179 -6.87951 2.00000 180 -6.87285 2.00000 181 -6.86628 2.00000 182 -6.85644 2.00000 183 -6.85403 2.00000 184 -6.84903 2.00000 185 -6.84694 2.00000 186 -6.80794 2.00000 187 -6.80054 2.00000 188 -6.76997 2.00000 189 -6.74830 2.00000 190 -6.66242 2.00000 191 -6.63702 2.00000 192 -6.61431 2.00000 193 -6.59152 2.00000 194 -6.58095 2.00000 195 -6.56822 2.00000 196 -6.56662 2.00000 197 -6.55098 2.00000 198 -6.51205 2.00000 199 -6.46921 2.00000 200 -6.44820 2.00000 201 -6.35681 2.00000 202 -6.35301 2.00000 203 -6.34532 2.00000 204 -6.31026 2.00000 205 -5.94388 2.00000 206 -5.90427 2.00000 207 -5.74224 2.00000 208 -5.72342 2.00000 209 -5.71334 2.00000 210 -5.56442 2.00000 211 -5.13947 2.00000 212 -4.53829 2.00000 213 -4.41374 1.98881 214 -4.31011 0.01117 215 -4.24620 0.00002 216 -4.11157 0.00000 217 -4.02827 0.00000 218 -3.97542 0.00000 219 -3.78872 0.00000 220 -3.66630 0.00000 221 -3.61961 0.00000 222 -3.51176 0.00000 223 -2.96725 0.00000 224 -2.87599 0.00000 225 -2.37650 0.00000 226 -2.26305 0.00000 227 -2.12371 0.00000 228 -2.11348 0.00000 229 -1.88313 0.00000 230 -1.86538 0.00000 231 -1.56557 0.00000 232 -1.32043 0.00000 233 -1.09678 0.00000 234 -1.06675 0.00000 235 -0.51815 0.00000 236 -0.49270 0.00000 237 -0.25900 0.00000 238 -0.22417 0.00000 239 0.51645 0.00000 240 0.59311 0.00000 241 0.77544 0.00000 242 0.81186 0.00000 243 1.01289 0.00000 244 1.13729 0.00000 245 1.18988 0.00000 246 1.25662 0.00000 247 1.29508 0.00000 248 1.53816 0.00000 249 1.67800 0.00000 Total Charge: -0.000000 electrons Dipole Moment: [-0.28618207 -0.06432313 -0.06569852] Forces in eV/Ang: 0 Au 0.02910 0.00177 -0.00210 1 Au -0.03931 -0.00858 0.00717 2 Au 0.01934 0.00602 -0.01489 3 Au 0.00206 -0.02904 0.00995 4 Au 0.01178 0.00393 -0.00270 5 Au 0.00507 -0.00746 -0.03394 6 Au 0.00446 0.00872 0.03328 7 Au 0.02295 0.00137 0.01842 8 Au -0.01236 -0.01799 0.00737 9 Au 0.00273 0.01096 -0.01439 10 Au 0.00358 0.02693 0.00370 11 Au -0.03217 -0.00788 0.00555 12 Au -0.03261 -0.00047 -0.00136 13 Au -0.00248 0.02454 0.01458 14 Au 0.01726 -0.00987 0.03298 15 Au -0.00323 0.00860 0.01444 16 Au -0.00058 0.01483 -0.01837 17 Au -0.03128 -0.02489 -0.00298 18 Au 0.02308 0.02147 -0.00561 19 Au -0.02045 -0.02899 0.00547 20 Au 0.02566 0.04790 0.00454 21 Au 0.00952 0.00110 -0.00443 22 Au -0.02214 0.04092 0.00360 23 Au -0.00779 0.01674 -0.00386 24 Au 0.03114 -0.05159 0.00163 25 Au 0.01301 -0.00676 0.00388 26 Au 0.00292 -0.00198 0.02102 27 Au -0.04756 -0.00241 -0.01002 28 Au -0.04386 -0.02510 -0.01213 29 Au 0.00100 -0.01846 -0.01534 30 Au -0.00296 0.00258 -0.00722 31 Au -0.04080 0.01299 0.00660 32 Au -0.02966 0.00062 0.01488 33 Au 0.03100 0.02277 0.01848 34 Au -0.00124 0.02235 -0.00100 35 Au -0.02156 -0.03145 -0.01590 36 Au -0.04284 0.00004 -0.03144 37 Au 0.02629 0.01440 0.02651 38 C 0.39816 0.12457 0.15257 39 O -0.23681 -0.18364 -0.18895 Forces in eV/Ang: 0 Au 0.02910 0.00177 -0.00210 1 Au -0.03931 -0.00858 0.00717 2 Au 0.01934 0.00602 -0.01489 3 Au 0.00206 -0.02904 0.00995 4 Au 0.01178 0.00393 -0.00270 5 Au 0.00507 -0.00746 -0.03394 6 Au 0.00446 0.00872 0.03328 7 Au 0.02295 0.00137 0.01842 8 Au -0.01236 -0.01799 0.00737 9 Au 0.00273 0.01096 -0.01439 10 Au 0.00358 0.02693 0.00370 11 Au -0.03217 -0.00788 0.00555 12 Au -0.03261 -0.00047 -0.00136 13 Au -0.00248 0.02454 0.01458 14 Au 0.01726 -0.00987 0.03298 15 Au -0.00323 0.00860 0.01444 16 Au -0.00058 0.01483 -0.01837 17 Au -0.03128 -0.02489 -0.00298 18 Au 0.02308 0.02147 -0.00561 19 Au -0.02045 -0.02899 0.00547 20 Au 0.02566 0.04790 0.00454 21 Au 0.00952 0.00110 -0.00443 22 Au -0.02214 0.04092 0.00360 23 Au -0.00779 0.01674 -0.00386 24 Au 0.03114 -0.05159 0.00163 25 Au 0.01301 -0.00676 0.00388 26 Au 0.00292 -0.00198 0.02102 27 Au -0.04756 -0.00241 -0.01002 28 Au -0.04386 -0.02510 -0.01213 29 Au 0.00100 -0.01846 -0.01534 30 Au -0.00296 0.00258 -0.00722 31 Au -0.04080 0.01299 0.00660 32 Au -0.02966 0.00062 0.01488 33 Au 0.03100 0.02277 0.01848 34 Au -0.00124 0.02235 -0.00100 35 Au -0.02156 -0.03145 -0.01590 36 Au -0.04284 0.00004 -0.03144 37 Au 0.02629 0.01440 0.02651 38 C 0.39816 0.12457 0.15257 39 O -0.23681 -0.18364 -0.18895 Positions: 0 Au 11.0727 10.0353 10.0353 1 Au 7.1102 10.0259 10.0261 2 Au 8.9961 12.0236 10.0362 3 Au 9.1161 8.0230 10.0145 4 Au 8.9962 10.0252 12.0279 5 Au 9.1092 10.0244 8.0236 6 Au 8.9700 12.0307 14.0699 7 Au 9.1051 12.0642 5.9726 8 Au 9.0509 8.0084 14.0204 9 Au 9.1375 7.9913 5.9825 10 Au 13.1701 9.9995 12.0952 11 Au 13.1331 10.0315 8.0270 12 Au 5.0747 9.9892 12.0307 13 Au 5.1758 9.9944 8.0040 14 Au 10.9991 13.9861 10.0527 15 Au 11.1061 5.9953 10.0260 16 Au 7.0036 14.0870 9.9958 17 Au 7.1703 5.9645 10.0322 18 Au 8.9593 14.0601 12.0649 19 Au 9.0529 14.0221 8.0010 20 Au 9.1056 5.9754 12.0611 21 Au 9.1344 5.9812 7.9790 22 Au 11.0279 10.0325 13.9800 23 Au 11.1132 10.0339 6.0004 24 Au 6.9808 9.9945 14.0894 25 Au 7.1613 10.0380 5.9540 26 Au 13.1571 12.1088 10.0100 27 Au 13.1402 8.0139 10.0244 28 Au 5.0865 12.0395 9.9912 29 Au 5.1766 8.0033 9.9974 30 Au 11.1234 12.1608 12.1679 31 Au 11.2239 12.1335 7.9372 32 Au 11.2195 7.9299 12.1201 33 Au 11.2318 7.9131 7.9141 34 Au 6.8680 12.1723 12.1827 35 Au 6.8827 12.2374 7.7737 36 Au 6.8832 7.7732 12.2402 37 Au 6.9876 7.8266 7.8220 38 C 14.5077 11.6725 11.6638 39 O 15.3888 12.2308 12.2298 .------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | Au | | | Au Au | | | Au AuAu O | | | Au C | | | Au AuAu Au Au | | | AuAu Au Au Au | | | Au Au Au | | | Au | | | Au Au Au AuAu | | | AuAu Au Au Au | | | AuAu | | | Au Au Au | | | Au | | .--------------Au--------------------------------. | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / |/ / *------------------------------------------------* Unit Cell: Periodic Length Points Spacing ----------------------------------------- x-axis no 20.0000 112 0.1786 y-axis no 20.0000 112 0.1786 z-axis no 20.0000 112 0.1786 Using the PBE Exchange-Correlation Functional. Spin-Paired Calculation Au-setup: name : Gold id : b12133f335f6ca0d89c4b1ccaa844e9a Z : 79 valence: 11 core : 68 charge : 0.0 file : /home/camp/askhl/setups/Au.PBE.gz cutoffs: 1.32(comp), 2.33(filt), 2.81(core), lmax=2 valence states: energy radius 6s(1) -5.728 1.323 6p(0) -0.775 1.323 5d(10) -6.891 1.323 *s 21.484 1.323 *p 26.436 1.323 *d 20.321 1.323 C-setup: name : Carbon id : 4aa54d4b901d75f77cc0ea3eec22967b Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/camp/askhl/setups/C.PBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2) -13.751 0.635 2p(2) -5.284 0.635 *s 13.461 0.635 *p 21.927 0.635 *d 0.000 0.635 O-setup: name : Oxygen id : c7d727ddbf81696289a2bba6bb064aec Z : 8 valence: 6 core : 2 charge : 0.0 file : /home/camp/askhl/setups/O.PBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -23.961 0.741 2p(4) -9.029 0.741 *s 3.251 0.741 *p 18.182 0.741 *d 0.000 0.741 Total Charge: 0.000000 Fermi Temperature: 0.010000 Mode: lcao Eigen Solver: lcao (direct) Diagonalizer: Lapack Inverse Cholesky: Lapack Poisson Solver: GaussSeidel (Mehrstellen finite-difference stencil) Interpolation: 6th Order Reference Energy: -19633809.731714 Gamma Point Calculation Using Domain Decomposition: 2 x 2 x 1 1 k-point in the Irreducible Part of the Brillouin Zone (total: 1) Linear Mixing Parameter: 0.1 Pulay Mixing with 5 Old Densities Damping of Long Wave Oscillations: 100 Convergence Criteria: Total Energy Change per Atom: 0.001 eV / atom Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 250 Bands to Converge: Occupied States Only Number of Valence Electrons: 428 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 08:28:24 -79.06149 3 5 iter: 2 08:28:44 -3.3 -79.05829 3 3 iter: 3 08:29:02 -3.6 -79.05746 2 2 iter: 4 08:29:21 -3.8 -79.05739 2 2 iter: 5 08:29:40 -4.0 -79.05808 1 2 ------------------------------------ Converged After 5 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -19633809.73171) ------------------------- Kinetic: -482.47545 Potential: +459.27416 External: +0.00000 XC: -57.17885 Entropy (-ST): -0.00133 Local: +1.32272 ------------------------- Free Energy: -79.05875 Zero Kelvin: -79.05808 Fermi Level: -4.36178040028 Band Eigenvalues Occupancy 0 -27.89404 2.00000 1 -14.57526 2.00000 2 -12.94202 2.00000 3 -11.96001 2.00000 4 -11.75591 2.00000 5 -11.74258 2.00000 6 -11.59202 2.00000 7 -11.43995 2.00000 8 -11.02808 2.00000 9 -10.97927 2.00000 10 -10.94290 2.00000 11 -10.88763 2.00000 12 -10.82704 2.00000 13 -10.74812 2.00000 14 -10.71493 2.00000 15 -10.69178 2.00000 16 -10.66331 2.00000 17 -10.63708 2.00000 18 -10.62614 2.00000 19 -10.46864 2.00000 20 -10.45057 2.00000 21 -10.43545 2.00000 22 -10.31623 2.00000 23 -10.27941 2.00000 24 -10.26561 2.00000 25 -10.14152 2.00000 26 -10.12608 2.00000 27 -10.11956 2.00000 28 -10.06038 2.00000 29 -10.03537 2.00000 30 -10.00355 2.00000 31 -9.99537 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-2.37282 0.00000 226 -2.25797 0.00000 227 -2.12302 0.00000 228 -2.10623 0.00000 229 -1.88011 0.00000 230 -1.86318 0.00000 231 -1.56105 0.00000 232 -1.32381 0.00000 233 -1.09364 0.00000 234 -1.06839 0.00000 235 -0.51949 0.00000 236 -0.49324 0.00000 237 -0.26268 0.00000 238 -0.22125 0.00000 239 0.51617 0.00000 240 0.59320 0.00000 241 0.77566 0.00000 242 0.81680 0.00000 243 1.01041 0.00000 244 1.13852 0.00000 245 1.19214 0.00000 246 1.25739 0.00000 247 1.29498 0.00000 248 1.53686 0.00000 249 1.67355 0.00000 Total Charge: -0.000000 electrons Dipole Moment: [-0.27485835 -0.05932652 -0.05985688] Forces in eV/Ang: 0 Au 0.00791 0.01630 0.02905 1 Au -0.09405 0.00370 0.03108 2 Au 0.00674 0.02477 -0.01547 3 Au -0.02819 -0.00372 -0.00066 4 Au 0.00891 -0.00973 0.00964 5 Au 0.01749 -0.00435 -0.06029 6 Au 0.00798 -0.00055 0.02473 7 Au 0.02784 -0.00981 0.03098 8 Au -0.03170 -0.00569 0.00692 9 Au -0.00087 0.01832 -0.02406 10 Au 0.01672 0.02386 -0.00538 11 Au -0.01943 -0.02443 -0.01461 12 Au 0.00047 0.00856 -0.02848 13 Au -0.00569 0.01380 0.02207 14 Au 0.02080 0.01574 0.01800 15 Au 0.01860 -0.01003 0.01718 16 Au 0.00537 0.00447 -0.00753 17 Au -0.02656 -0.02691 0.00070 18 Au 0.02223 0.01282 -0.02255 19 Au -0.03471 -0.02586 0.00390 20 Au 0.00758 0.02020 0.01561 21 Au 0.00193 -0.02299 0.00429 22 Au -0.00052 0.03590 0.00484 23 Au -0.01216 0.02686 0.01668 24 Au 0.03036 -0.03306 0.00082 25 Au 0.00217 -0.00472 0.00082 26 Au 0.02488 -0.00409 0.01865 27 Au -0.04508 -0.00280 -0.00957 28 Au -0.01640 -0.04089 0.00434 29 Au -0.00558 0.00792 -0.00830 30 Au -0.01791 0.00664 0.02465 31 Au -0.04675 0.00532 -0.01242 32 Au 0.00070 0.01457 0.01867 33 Au 0.05569 0.02806 -0.00135 34 Au -0.03347 -0.00038 -0.01470 35 Au 0.00348 -0.00771 -0.02371 36 Au -0.02064 -0.01710 -0.02892 37 Au 0.02707 0.01865 0.01791 38 C 0.12395 0.04367 0.04437 39 O -0.02819 -0.03124 -0.03852 Forces in eV/Ang: 0 Au 0.00791 0.01630 0.02905 1 Au -0.09405 0.00370 0.03108 2 Au 0.00674 0.02477 -0.01547 3 Au -0.02819 -0.00372 -0.00066 4 Au 0.00891 -0.00973 0.00964 5 Au 0.01749 -0.00435 -0.06029 6 Au 0.00798 -0.00055 0.02473 7 Au 0.02784 -0.00981 0.03098 8 Au -0.03170 -0.00569 0.00692 9 Au -0.00087 0.01832 -0.02406 10 Au 0.01672 0.02386 -0.00538 11 Au -0.01943 -0.02443 -0.01461 12 Au 0.00047 0.00856 -0.02848 13 Au -0.00569 0.01380 0.02207 14 Au 0.02080 0.01574 0.01800 15 Au 0.01860 -0.01003 0.01718 16 Au 0.00537 0.00447 -0.00753 17 Au -0.02656 -0.02691 0.00070 18 Au 0.02223 0.01282 -0.02255 19 Au -0.03471 -0.02586 0.00390 20 Au 0.00758 0.02020 0.01561 21 Au 0.00193 -0.02299 0.00429 22 Au -0.00052 0.03590 0.00484 23 Au -0.01216 0.02686 0.01668 24 Au 0.03036 -0.03306 0.00082 25 Au 0.00217 -0.00472 0.00082 26 Au 0.02488 -0.00409 0.01865 27 Au -0.04508 -0.00280 -0.00957 28 Au -0.01640 -0.04089 0.00434 29 Au -0.00558 0.00792 -0.00830 30 Au -0.01791 0.00664 0.02465 31 Au -0.04675 0.00532 -0.01242 32 Au 0.00070 0.01457 0.01867 33 Au 0.05569 0.02806 -0.00135 34 Au -0.03347 -0.00038 -0.01470 35 Au 0.00348 -0.00771 -0.02371 36 Au -0.02064 -0.01710 -0.02892 37 Au 0.02707 0.01865 0.01791 38 C 0.12395 0.04367 0.04437 39 O -0.02819 -0.03124 -0.03852 Positions: 0 Au 11.0728 10.0370 10.0368 1 Au 7.1083 10.0241 10.0266 2 Au 8.9937 12.0230 10.0370 3 Au 9.1151 8.0221 10.0157 4 Au 8.9936 10.0271 12.0279 5 Au 9.1074 10.0246 8.0236 6 Au 8.9650 12.0349 14.0696 7 Au 9.1037 12.0671 5.9725 8 Au 9.0471 8.0066 14.0197 9 Au 9.1375 7.9913 5.9833 10 Au 13.1678 10.0039 12.1001 11 Au 13.1316 10.0329 8.0276 12 Au 5.0721 9.9895 12.0302 13 Au 5.1752 9.9915 8.0030 14 Au 10.9994 13.9853 10.0544 15 Au 11.1046 5.9962 10.0269 16 Au 6.9990 14.0865 9.9950 17 Au 7.1686 5.9643 10.0328 18 Au 8.9558 14.0630 12.0617 19 Au 9.0503 14.0202 8.0039 20 Au 9.1037 5.9734 12.0631 21 Au 9.1336 5.9817 7.9789 22 Au 11.0208 10.0348 13.9829 23 Au 11.1109 10.0350 6.0008 24 Au 6.9808 9.9952 14.0884 25 Au 7.1613 10.0378 5.9532 26 Au 13.1587 12.1122 10.0137 27 Au 13.1386 8.0160 10.0282 28 Au 5.0837 12.0372 9.9902 29 Au 5.1747 8.0018 9.9958 30 Au 11.1197 12.1622 12.1700 31 Au 11.2210 12.1333 7.9395 32 Au 11.2149 7.9330 12.1205 33 Au 11.2309 7.9167 7.9180 34 Au 6.8645 12.1741 12.1822 35 Au 6.8812 12.2343 7.7741 36 Au 6.8812 7.7747 12.2384 37 Au 6.9860 7.8248 7.8215 38 C 14.5185 11.6677 11.6572 39 O 15.4179 12.2115 12.2103 .------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | Au | | | Au Au | | | Au AuAu O | | | Au C | | | Au AuAu Au Au | | | AuAu Au Au Au | | | Au Au Au | | | Au | | | Au Au Au AuAu | | | AuAu Au Au Au | | | AuAu | | | Au Au Au | | | Au | | .--------------Au--------------------------------. | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / |/ / *------------------------------------------------* Unit Cell: Periodic Length Points Spacing ----------------------------------------- x-axis no 20.0000 112 0.1786 y-axis no 20.0000 112 0.1786 z-axis no 20.0000 112 0.1786 Using the PBE Exchange-Correlation Functional. Spin-Paired Calculation Au-setup: name : Gold id : b12133f335f6ca0d89c4b1ccaa844e9a Z : 79 valence: 11 core : 68 charge : 0.0 file : /home/camp/askhl/setups/Au.PBE.gz cutoffs: 1.32(comp), 2.33(filt), 2.81(core), lmax=2 valence states: energy radius 6s(1) -5.728 1.323 6p(0) -0.775 1.323 5d(10) -6.891 1.323 *s 21.484 1.323 *p 26.436 1.323 *d 20.321 1.323 C-setup: name : Carbon id : 4aa54d4b901d75f77cc0ea3eec22967b Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/camp/askhl/setups/C.PBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2) -13.751 0.635 2p(2) -5.284 0.635 *s 13.461 0.635 *p 21.927 0.635 *d 0.000 0.635 O-setup: name : Oxygen id : c7d727ddbf81696289a2bba6bb064aec Z : 8 valence: 6 core : 2 charge : 0.0 file : /home/camp/askhl/setups/O.PBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -23.961 0.741 2p(4) -9.029 0.741 *s 3.251 0.741 *p 18.182 0.741 *d 0.000 0.741 Total Charge: 0.000000 Fermi Temperature: 0.010000 Mode: lcao Eigen Solver: lcao (direct) Diagonalizer: Lapack Inverse Cholesky: Lapack Poisson Solver: GaussSeidel (Mehrstellen finite-difference stencil) Interpolation: 6th Order Reference Energy: -19633809.731714 Gamma Point Calculation Using Domain Decomposition: 2 x 2 x 1 1 k-point in the Irreducible Part of the Brillouin Zone (total: 1) Linear Mixing Parameter: 0.1 Pulay Mixing with 5 Old Densities Damping of Long Wave Oscillations: 100 Convergence Criteria: Total Energy Change per Atom: 0.001 eV / atom Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 250 Bands to Converge: Occupied States Only Number of Valence Electrons: 428 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 08:30:32 -79.06125 2 5 iter: 2 08:30:51 -3.6 -79.06192 2 2 iter: 3 08:31:09 -3.9 -79.06163 2 2 iter: 4 08:31:28 -4.1 -79.06118 1 2 ------------------------------------ Converged After 4 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -19633809.73171) ------------------------- Kinetic: -482.85657 Potential: +459.63840 External: +0.00000 XC: -57.12689 Entropy (-ST): -0.00137 Local: +1.28457 ------------------------- Free Energy: -79.06186 Zero Kelvin: -79.06118 Fermi Level: -4.3621057065 Band Eigenvalues Occupancy 0 -27.87693 2.00000 1 -14.56649 2.00000 2 -12.94164 2.00000 3 -11.95194 2.00000 4 -11.75567 2.00000 5 -11.74162 2.00000 6 -11.59023 2.00000 7 -11.42816 2.00000 8 -11.01654 2.00000 9 -10.97712 2.00000 10 -10.94263 2.00000 11 -10.88765 2.00000 12 -10.82782 2.00000 13 -10.74763 2.00000 14 -10.71543 2.00000 15 -10.69090 2.00000 16 -10.66435 2.00000 17 -10.63604 2.00000 18 -10.62477 2.00000 19 -10.46730 2.00000 20 -10.45041 2.00000 21 -10.43559 2.00000 22 -10.31560 2.00000 23 -10.27878 2.00000 24 -10.26614 2.00000 25 -10.14166 2.00000 26 -10.12599 2.00000 27 -10.11928 2.00000 28 -10.05945 2.00000 29 -10.03685 2.00000 30 -10.00391 2.00000 31 -9.99327 2.00000 32 -9.95164 2.00000 33 -9.94338 2.00000 34 -9.92799 2.00000 35 -9.90701 2.00000 36 -9.89184 2.00000 37 -9.88242 2.00000 38 -9.88017 2.00000 39 -9.87089 2.00000 40 -9.85909 2.00000 41 -9.85141 2.00000 42 -9.84083 2.00000 43 -9.78117 2.00000 44 -9.75052 2.00000 45 -9.72903 2.00000 46 -9.64867 2.00000 47 -9.64202 2.00000 48 -9.51085 2.00000 49 -9.50603 2.00000 50 -9.49185 2.00000 51 -9.47825 2.00000 52 -9.47439 2.00000 53 -9.44713 2.00000 54 -9.35796 2.00000 55 -9.25147 2.00000 56 -9.23647 2.00000 57 -9.23458 2.00000 58 -9.21146 2.00000 59 -9.19743 2.00000 60 -9.17766 2.00000 61 -9.15326 2.00000 62 -9.14495 2.00000 63 -9.14279 2.00000 64 -9.13042 2.00000 65 -9.11638 2.00000 66 -9.10645 2.00000 67 -9.09229 2.00000 68 -9.08007 2.00000 69 -9.07347 2.00000 70 -9.04310 2.00000 71 -9.02891 2.00000 72 -9.00149 2.00000 73 -8.99157 2.00000 74 -8.98536 2.00000 75 -8.97644 2.00000 76 -8.93547 2.00000 77 -8.92998 2.00000 78 -8.87805 2.00000 79 -8.85693 2.00000 80 -8.83372 2.00000 81 -8.82530 2.00000 82 -8.73965 2.00000 83 -8.73731 2.00000 84 -8.70191 2.00000 85 -8.68299 2.00000 86 -8.66283 2.00000 87 -8.65179 2.00000 88 -8.63687 2.00000 89 -8.57818 2.00000 90 -8.56634 2.00000 91 -8.50918 2.00000 92 -8.50539 2.00000 93 -8.43863 2.00000 94 -8.43488 2.00000 95 -8.41279 2.00000 96 -8.40036 2.00000 97 -8.36175 2.00000 98 -8.35536 2.00000 99 -8.30240 2.00000 100 -8.29768 2.00000 101 -8.26448 2.00000 102 -8.25792 2.00000 103 -8.25389 2.00000 104 -8.24323 2.00000 105 -8.23388 2.00000 106 -8.22081 2.00000 107 -8.18029 2.00000 108 -8.17896 2.00000 109 -8.15959 2.00000 110 -8.12313 2.00000 111 -8.10110 2.00000 112 -8.09141 2.00000 113 -8.07963 2.00000 114 -8.06854 2.00000 115 -8.06406 2.00000 116 -8.04541 2.00000 117 -8.03025 2.00000 118 -8.02797 2.00000 119 -7.99267 2.00000 120 -7.96536 2.00000 121 -7.93770 2.00000 122 -7.93315 2.00000 123 -7.91158 2.00000 124 -7.90747 2.00000 125 -7.69418 2.00000 126 -7.63288 2.00000 127 -7.59165 2.00000 128 -7.58702 2.00000 129 -7.57538 2.00000 130 -7.56221 2.00000 131 -7.55401 2.00000 132 -7.53583 2.00000 133 -7.53361 2.00000 134 -7.49526 2.00000 135 -7.48028 2.00000 136 -7.46042 2.00000 137 -7.45678 2.00000 138 -7.43062 2.00000 139 -7.40476 2.00000 140 -7.39591 2.00000 141 -7.36993 2.00000 142 -7.32662 2.00000 143 -7.31502 2.00000 144 -7.29321 2.00000 145 -7.27686 2.00000 146 -7.26797 2.00000 147 -7.25514 2.00000 148 -7.24617 2.00000 149 -7.23928 2.00000 150 -7.20937 2.00000 151 -7.18546 2.00000 152 -7.17151 2.00000 153 -7.15851 2.00000 154 -7.14787 2.00000 155 -7.13962 2.00000 156 -7.10854 2.00000 157 -7.10509 2.00000 158 -7.04677 2.00000 159 -7.03839 2.00000 160 -7.02648 2.00000 161 -7.00895 2.00000 162 -7.00382 2.00000 163 -6.99010 2.00000 164 -6.98765 2.00000 165 -6.98133 2.00000 166 -6.95821 2.00000 167 -6.95443 2.00000 168 -6.93941 2.00000 169 -6.93765 2.00000 170 -6.93067 2.00000 171 -6.92772 2.00000 172 -6.92583 2.00000 173 -6.91849 2.00000 174 -6.90659 2.00000 175 -6.89377 2.00000 176 -6.89267 2.00000 177 -6.88531 2.00000 178 -6.87939 2.00000 179 -6.87610 2.00000 180 -6.87007 2.00000 181 -6.86466 2.00000 182 -6.85256 2.00000 183 -6.85225 2.00000 184 -6.84630 2.00000 185 -6.84503 2.00000 186 -6.80624 2.00000 187 -6.79552 2.00000 188 -6.76647 2.00000 189 -6.74545 2.00000 190 -6.65996 2.00000 191 -6.63668 2.00000 192 -6.61107 2.00000 193 -6.59005 2.00000 194 -6.57926 2.00000 195 -6.56824 2.00000 196 -6.56318 2.00000 197 -6.54885 2.00000 198 -6.51104 2.00000 199 -6.46782 2.00000 200 -6.44487 2.00000 201 -6.35643 2.00000 202 -6.35022 2.00000 203 -6.34516 2.00000 204 -6.30763 2.00000 205 -5.94082 2.00000 206 -5.90037 2.00000 207 -5.74004 2.00000 208 -5.72220 2.00000 209 -5.70894 2.00000 210 -5.55678 2.00000 211 -5.14753 2.00000 212 -4.53752 2.00000 213 -4.41401 1.98892 214 -4.31019 0.01107 215 -4.24268 0.00001 216 -4.10852 0.00000 217 -4.02301 0.00000 218 -3.97523 0.00000 219 -3.78371 0.00000 220 -3.65834 0.00000 221 -3.61567 0.00000 222 -3.50992 0.00000 223 -2.97217 0.00000 224 -2.87713 0.00000 225 -2.37273 0.00000 226 -2.25837 0.00000 227 -2.12383 0.00000 228 -2.11199 0.00000 229 -1.87906 0.00000 230 -1.86472 0.00000 231 -1.55981 0.00000 232 -1.32380 0.00000 233 -1.09231 0.00000 234 -1.06837 0.00000 235 -0.52032 0.00000 236 -0.49371 0.00000 237 -0.26652 0.00000 238 -0.22217 0.00000 239 0.51454 0.00000 240 0.59195 0.00000 241 0.77265 0.00000 242 0.81886 0.00000 243 1.00961 0.00000 244 1.14050 0.00000 245 1.19339 0.00000 246 1.25659 0.00000 247 1.29347 0.00000 248 1.53373 0.00000 249 1.67023 0.00000 Total Charge: -0.000000 electrons Dipole Moment: [-0.27838893 -0.06017586 -0.05969946] Forces in eV/Ang: 0 Au -0.00523 0.01988 0.02723 1 Au -0.08790 0.00740 0.02677 2 Au 0.00756 0.02670 -0.01405 3 Au -0.02746 0.01241 -0.00210 4 Au 0.01464 -0.01281 0.00804 5 Au 0.01857 -0.00485 -0.04295 6 Au 0.01144 -0.00072 0.01916 7 Au 0.02755 -0.02105 0.02916 8 Au -0.02199 0.00115 0.00720 9 Au -0.00092 0.01713 -0.02323 10 Au 0.02638 0.03305 -0.00315 11 Au -0.01557 -0.01308 -0.00891 12 Au 0.00579 0.00602 -0.02659 13 Au -0.00721 0.01994 0.01698 14 Au 0.01696 0.01851 0.01353 15 Au 0.01799 -0.01346 0.02486 16 Au 0.00181 0.00020 -0.00985 17 Au -0.01873 -0.02854 0.00216 18 Au 0.02552 0.00550 -0.01750 19 Au -0.02929 -0.01899 0.00563 20 Au 0.01099 0.01875 0.00782 21 Au 0.00652 -0.02163 0.00786 22 Au 0.00302 0.03103 0.00646 23 Au -0.01017 0.03158 0.01672 24 Au 0.02019 -0.03330 -0.00090 25 Au 0.00445 -0.00384 0.00030 26 Au 0.02513 -0.00678 0.01286 27 Au -0.04487 0.00113 -0.00796 28 Au -0.01160 -0.03781 0.00256 29 Au -0.00994 0.00725 -0.00125 30 Au -0.01214 0.00386 0.02050 31 Au -0.03794 0.00285 -0.01016 32 Au 0.00266 0.01134 0.02455 33 Au 0.04332 0.01928 -0.00872 34 Au -0.03105 -0.00338 -0.01568 35 Au 0.00354 -0.00201 -0.02208 36 Au -0.01809 -0.02149 -0.02525 37 Au 0.03239 0.02111 0.01370 38 C 0.11271 0.02568 0.03063 39 O -0.09863 -0.07156 -0.08597 Forces in eV/Ang: 0 Au -0.00523 0.01988 0.02723 1 Au -0.08790 0.00740 0.02677 2 Au 0.00756 0.02670 -0.01405 3 Au -0.02746 0.01241 -0.00210 4 Au 0.01464 -0.01281 0.00804 5 Au 0.01857 -0.00485 -0.04295 6 Au 0.01144 -0.00072 0.01916 7 Au 0.02755 -0.02105 0.02916 8 Au -0.02199 0.00115 0.00720 9 Au -0.00092 0.01713 -0.02323 10 Au 0.02638 0.03305 -0.00315 11 Au -0.01557 -0.01308 -0.00891 12 Au 0.00579 0.00602 -0.02659 13 Au -0.00721 0.01994 0.01698 14 Au 0.01696 0.01851 0.01353 15 Au 0.01799 -0.01346 0.02486 16 Au 0.00181 0.00020 -0.00985 17 Au -0.01873 -0.02854 0.00216 18 Au 0.02552 0.00550 -0.01750 19 Au -0.02929 -0.01899 0.00563 20 Au 0.01099 0.01875 0.00782 21 Au 0.00652 -0.02163 0.00786 22 Au 0.00302 0.03103 0.00646 23 Au -0.01017 0.03158 0.01672 24 Au 0.02019 -0.03330 -0.00090 25 Au 0.00445 -0.00384 0.00030 26 Au 0.02513 -0.00678 0.01286 27 Au -0.04487 0.00113 -0.00796 28 Au -0.01160 -0.03781 0.00256 29 Au -0.00994 0.00725 -0.00125 30 Au -0.01214 0.00386 0.02050 31 Au -0.03794 0.00285 -0.01016 32 Au 0.00266 0.01134 0.02455 33 Au 0.04332 0.01928 -0.00872 34 Au -0.03105 -0.00338 -0.01568 35 Au 0.00354 -0.00201 -0.02208 36 Au -0.01809 -0.02149 -0.02525 37 Au 0.03239 0.02111 0.01370 38 C 0.11271 0.02568 0.03063 39 O -0.09863 -0.07156 -0.08597 Positions: 0 Au 11.0766 10.0422 10.0409 1 Au 7.1007 10.0206 10.0303 2 Au 8.9885 12.0224 10.0396 3 Au 9.1129 8.0205 10.0212 4 Au 8.9879 10.0340 12.0284 5 Au 9.1049 10.0248 8.0234 6 Au 8.9490 12.0463 14.0728 7 Au 9.1021 12.0745 5.9723 8 Au 9.0387 8.0003 14.0184 9 Au 9.1392 7.9919 5.9828 10 Au 13.1666 10.0152 12.1147 11 Au 13.1269 10.0372 8.0293 12 Au 5.0623 9.9928 12.0312 13 Au 5.1733 9.9872 8.0027 14 Au 11.0024 13.9852 10.0609 15 Au 11.1004 5.9980 10.0321 16 Au 6.9852 14.0867 9.9893 17 Au 7.1654 5.9611 10.0357 18 Au 8.9465 14.0744 12.0530 19 Au 9.0446 14.0119 8.0118 20 Au 9.0999 5.9710 12.0678 21 Au 9.1337 5.9816 7.9787 22 Au 10.9997 10.0444 13.9920 23 Au 11.1048 10.0409 6.0003 24 Au 6.9837 9.9908 14.0857 25 Au 7.1643 10.0371 5.9511 26 Au 13.1686 12.1235 10.0235 27 Au 13.1327 8.0199 10.0378 28 Au 5.0723 12.0315 9.9885 29 Au 5.1695 7.9975 9.9918 30 Au 11.1068 12.1632 12.1726 31 Au 11.2101 12.1318 7.9492 32 Au 11.2000 7.9454 12.1208 33 Au 11.2269 7.9291 7.9305 34 Au 6.8598 12.1775 12.1776 35 Au 6.8772 12.2258 7.7733 36 Au 6.8740 7.7777 12.2339 37 Au 6.9867 7.8242 7.8241 38 C 14.5485 11.6517 11.6362 39 O 15.4460 12.1915 12.1900 .------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | Au | | | Au Au Au | | | Au Au O | | | Au C | | | Au AuAu Au Au | | | AuAu Au Au Au | | | Au Au Au | | | Au | | | Au Au Au AuAu | | | AuAu Au Au Au | | | AuAu | | | Au Au Au | | | Au | | .--------------Au--------------------------------. | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / |/ / *------------------------------------------------* Unit Cell: Periodic Length Points Spacing ----------------------------------------- x-axis no 20.0000 112 0.1786 y-axis no 20.0000 112 0.1786 z-axis no 20.0000 112 0.1786 Using the PBE Exchange-Correlation Functional. Spin-Paired Calculation Au-setup: name : Gold id : b12133f335f6ca0d89c4b1ccaa844e9a Z : 79 valence: 11 core : 68 charge : 0.0 file : /home/camp/askhl/setups/Au.PBE.gz cutoffs: 1.32(comp), 2.33(filt), 2.81(core), lmax=2 valence states: energy radius 6s(1) -5.728 1.323 6p(0) -0.775 1.323 5d(10) -6.891 1.323 *s 21.484 1.323 *p 26.436 1.323 *d 20.321 1.323 C-setup: name : Carbon id : 4aa54d4b901d75f77cc0ea3eec22967b Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/camp/askhl/setups/C.PBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2) -13.751 0.635 2p(2) -5.284 0.635 *s 13.461 0.635 *p 21.927 0.635 *d 0.000 0.635 O-setup: name : Oxygen id : c7d727ddbf81696289a2bba6bb064aec Z : 8 valence: 6 core : 2 charge : 0.0 file : /home/camp/askhl/setups/O.PBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -23.961 0.741 2p(4) -9.029 0.741 *s 3.251 0.741 *p 18.182 0.741 *d 0.000 0.741 Total Charge: 0.000000 Fermi Temperature: 0.010000 Mode: lcao Eigen Solver: lcao (direct) Diagonalizer: Lapack Inverse Cholesky: Lapack Poisson Solver: GaussSeidel (Mehrstellen finite-difference stencil) Interpolation: 6th Order Reference Energy: -19633809.731714 Gamma Point Calculation Using Domain Decomposition: 2 x 2 x 1 1 k-point in the Irreducible Part of the Brillouin Zone (total: 1) Linear Mixing Parameter: 0.1 Pulay Mixing with 5 Old Densities Damping of Long Wave Oscillations: 100 Convergence Criteria: Total Energy Change per Atom: 0.001 eV / atom Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 250 Bands to Converge: Occupied States Only Number of Valence Electrons: 428 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 08:32:20 -79.06634 3 5 iter: 2 08:32:38 -3.2 -79.06458 2 2 iter: 3 08:32:57 -3.5 -79.06393 2 2 iter: 4 08:33:15 -3.7 -79.06340 1 2 iter: 5 08:33:34 -4.0 -79.06355 2 2 iter: 6 08:33:52 -4.1 -79.06346 2 2 ------------------------------------ Converged After 6 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -19633809.73171) ------------------------- Kinetic: -482.75528 Potential: +459.53387 External: +0.00000 XC: -57.13679 Entropy (-ST): -0.00138 Local: +1.29543 ------------------------- Free Energy: -79.06415 Zero Kelvin: -79.06346 Fermi Level: -4.36385436985 Band Eigenvalues Occupancy 0 -27.92933 2.00000 1 -14.55295 2.00000 2 -12.94236 2.00000 3 -11.95385 2.00000 4 -11.75700 2.00000 5 -11.74784 2.00000 6 -11.59551 2.00000 7 -11.44281 2.00000 8 -11.03154 2.00000 9 -10.96925 2.00000 10 -10.94410 2.00000 11 -10.89065 2.00000 12 -10.83234 2.00000 13 -10.74574 2.00000 14 -10.71475 2.00000 15 -10.68912 2.00000 16 -10.66796 2.00000 17 -10.63326 2.00000 18 -10.62879 2.00000 19 -10.46489 2.00000 20 -10.45240 2.00000 21 -10.43753 2.00000 22 -10.31871 2.00000 23 -10.27612 2.00000 24 -10.26495 2.00000 25 -10.14343 2.00000 26 -10.12565 2.00000 27 -10.11988 2.00000 28 -10.05954 2.00000 29 -10.03920 2.00000 30 -10.00369 2.00000 31 -9.98684 2.00000 32 -9.94608 2.00000 33 -9.94159 2.00000 34 -9.92501 2.00000 35 -9.90539 2.00000 36 -9.89192 2.00000 37 -9.88118 2.00000 38 -9.87497 2.00000 39 -9.86800 2.00000 40 -9.85758 2.00000 41 -9.84673 2.00000 42 -9.83957 2.00000 43 -9.77518 2.00000 44 -9.74424 2.00000 45 -9.72350 2.00000 46 -9.64601 2.00000 47 -9.63004 2.00000 48 -9.50728 2.00000 49 -9.50230 2.00000 50 -9.48357 2.00000 51 -9.47421 2.00000 52 -9.46999 2.00000 53 -9.43971 2.00000 54 -9.35008 2.00000 55 -9.24597 2.00000 56 -9.23064 2.00000 57 -9.22658 2.00000 58 -9.20798 2.00000 59 -9.19303 2.00000 60 -9.17082 2.00000 61 -9.14510 2.00000 62 -9.14169 2.00000 63 -9.13432 2.00000 64 -9.12225 2.00000 65 -9.11092 2.00000 66 -9.09809 2.00000 67 -9.08151 2.00000 68 -9.07301 2.00000 69 -9.06943 2.00000 70 -9.03827 2.00000 71 -9.02711 2.00000 72 -8.99275 2.00000 73 -8.98716 2.00000 74 -8.98010 2.00000 75 -8.96989 2.00000 76 -8.93150 2.00000 77 -8.92849 2.00000 78 -8.86947 2.00000 79 -8.85328 2.00000 80 -8.83162 2.00000 81 -8.82045 2.00000 82 -8.73614 2.00000 83 -8.73100 2.00000 84 -8.69962 2.00000 85 -8.68223 2.00000 86 -8.66436 2.00000 87 -8.64892 2.00000 88 -8.63109 2.00000 89 -8.57294 2.00000 90 -8.56082 2.00000 91 -8.50431 2.00000 92 -8.49674 2.00000 93 -8.43826 2.00000 94 -8.43283 2.00000 95 -8.41350 2.00000 96 -8.40078 2.00000 97 -8.36460 2.00000 98 -8.35912 2.00000 99 -8.29992 2.00000 100 -8.29770 2.00000 101 -8.26356 2.00000 102 -8.25666 2.00000 103 -8.25406 2.00000 104 -8.24564 2.00000 105 -8.23674 2.00000 106 -8.21980 2.00000 107 -8.18024 2.00000 108 -8.17879 2.00000 109 -8.15614 2.00000 110 -8.12123 2.00000 111 -8.09976 2.00000 112 -8.09066 2.00000 113 -8.08001 2.00000 114 -8.07312 2.00000 115 -8.06878 2.00000 116 -8.04546 2.00000 117 -8.02974 2.00000 118 -8.02644 2.00000 119 -7.99052 2.00000 120 -7.96903 2.00000 121 -7.93845 2.00000 122 -7.93145 2.00000 123 -7.91121 2.00000 124 -7.90726 2.00000 125 -7.69026 2.00000 126 -7.63591 2.00000 127 -7.59221 2.00000 128 -7.58285 2.00000 129 -7.57676 2.00000 130 -7.55815 2.00000 131 -7.55263 2.00000 132 -7.53477 2.00000 133 -7.53178 2.00000 134 -7.49310 2.00000 135 -7.47526 2.00000 136 -7.45743 2.00000 137 -7.45538 2.00000 138 -7.42650 2.00000 139 -7.40170 2.00000 140 -7.39657 2.00000 141 -7.36864 2.00000 142 -7.32519 2.00000 143 -7.30838 2.00000 144 -7.29133 2.00000 145 -7.27600 2.00000 146 -7.26632 2.00000 147 -7.25603 2.00000 148 -7.24063 2.00000 149 -7.23933 2.00000 150 -7.20302 2.00000 151 -7.18457 2.00000 152 -7.16869 2.00000 153 -7.15495 2.00000 154 -7.14509 2.00000 155 -7.13873 2.00000 156 -7.10727 2.00000 157 -7.10215 2.00000 158 -7.04523 2.00000 159 -7.03643 2.00000 160 -7.02289 2.00000 161 -7.00673 2.00000 162 -7.00181 2.00000 163 -6.98735 2.00000 164 -6.98339 2.00000 165 -6.97802 2.00000 166 -6.95569 2.00000 167 -6.95195 2.00000 168 -6.93527 2.00000 169 -6.93497 2.00000 170 -6.92706 2.00000 171 -6.92350 2.00000 172 -6.92243 2.00000 173 -6.91593 2.00000 174 -6.90439 2.00000 175 -6.88929 2.00000 176 -6.88866 2.00000 177 -6.88136 2.00000 178 -6.87601 2.00000 179 -6.87285 2.00000 180 -6.86596 2.00000 181 -6.86237 2.00000 182 -6.84971 2.00000 183 -6.84750 2.00000 184 -6.84369 2.00000 185 -6.83999 2.00000 186 -6.80405 2.00000 187 -6.78555 2.00000 188 -6.76192 2.00000 189 -6.74145 2.00000 190 -6.66008 2.00000 191 -6.63687 2.00000 192 -6.60986 2.00000 193 -6.58844 2.00000 194 -6.57967 2.00000 195 -6.57028 2.00000 196 -6.56126 2.00000 197 -6.54564 2.00000 198 -6.51106 2.00000 199 -6.46560 2.00000 200 -6.44070 2.00000 201 -6.35757 2.00000 202 -6.35182 2.00000 203 -6.34660 2.00000 204 -6.30055 2.00000 205 -5.93619 2.00000 206 -5.89728 2.00000 207 -5.73553 2.00000 208 -5.72176 2.00000 209 -5.70574 2.00000 210 -5.54293 2.00000 211 -5.15397 2.00000 212 -4.54336 2.00000 213 -4.41573 1.98890 214 -4.31197 0.01110 215 -4.24088 0.00001 216 -4.10795 0.00000 217 -4.01711 0.00000 218 -3.97570 0.00000 219 -3.77260 0.00000 220 -3.64913 0.00000 221 -3.61102 0.00000 222 -3.50636 0.00000 223 -2.97969 0.00000 224 -2.87992 0.00000 225 -2.37454 0.00000 226 -2.25091 0.00000 227 -2.12723 0.00000 228 -2.09958 0.00000 229 -1.87665 0.00000 230 -1.86431 0.00000 231 -1.55561 0.00000 232 -1.33349 0.00000 233 -1.08637 0.00000 234 -1.06268 0.00000 235 -0.52440 0.00000 236 -0.49221 0.00000 237 -0.27442 0.00000 238 -0.22437 0.00000 239 0.51397 0.00000 240 0.58692 0.00000 241 0.77515 0.00000 242 0.83092 0.00000 243 1.01192 0.00000 244 1.13916 0.00000 245 1.19952 0.00000 246 1.25776 0.00000 247 1.28515 0.00000 248 1.52143 0.00000 249 1.66339 0.00000 Total Charge: 0.000000 electrons Dipole Moment: [-0.27429002 -0.05966911 -0.05713133] Forces in eV/Ang: 0 Au -0.04384 0.04161 0.04542 1 Au -0.05075 0.01425 0.01267 2 Au -0.01306 0.03476 -0.01311 3 Au -0.05399 0.05096 -0.03239 4 Au 0.01021 -0.03886 0.01712 5 Au -0.00330 -0.01289 0.01197 6 Au 0.01799 0.01520 0.00458 7 Au 0.00879 -0.04662 0.02375 8 Au -0.01418 0.02408 0.01934 9 Au -0.00154 0.00033 -0.00437 10 Au -0.00737 0.00828 -0.03880 11 Au 0.01219 0.01529 0.00483 12 Au 0.03402 -0.00808 -0.03084 13 Au -0.01514 0.01317 -0.00902 14 Au 0.01041 0.01861 -0.00215 15 Au 0.02714 -0.01584 0.01690 16 Au 0.00135 -0.01546 -0.00556 17 Au -0.00589 -0.01974 -0.01333 18 Au 0.02178 -0.01796 -0.00637 19 Au -0.03367 0.03242 0.01362 20 Au -0.00257 0.01353 -0.00906 21 Au 0.00951 -0.00013 0.01850 22 Au 0.02600 0.00478 -0.01361 23 Au 0.00605 0.02168 0.02159 24 Au -0.01193 -0.00774 -0.00650 25 Au -0.00916 -0.01139 0.00342 26 Au -0.02157 -0.04309 -0.03890 27 Au -0.01448 0.01268 0.00598 28 Au 0.01305 -0.02915 -0.00454 29 Au -0.02274 0.00893 0.01700 30 Au 0.01235 0.01151 0.02477 31 Au 0.02586 0.00231 -0.00306 32 Au 0.05098 0.01302 0.05048 33 Au 0.01691 -0.02337 -0.04580 34 Au -0.04574 -0.01537 -0.00825 35 Au 0.00099 0.02547 -0.00657 36 Au -0.00141 -0.03334 -0.01638 37 Au 0.04630 0.01768 -0.00037 38 C -0.12813 -0.04607 0.04031 39 O 0.10363 0.03696 0.02301 Forces in eV/Ang: 0 Au -0.04384 0.04161 0.04542 1 Au -0.05075 0.01425 0.01267 2 Au -0.01306 0.03476 -0.01311 3 Au -0.05399 0.05096 -0.03239 4 Au 0.01021 -0.03886 0.01712 5 Au -0.00330 -0.01289 0.01197 6 Au 0.01799 0.01520 0.00458 7 Au 0.00879 -0.04662 0.02375 8 Au -0.01418 0.02408 0.01934 9 Au -0.00154 0.00033 -0.00437 10 Au -0.00737 0.00828 -0.03880 11 Au 0.01219 0.01529 0.00483 12 Au 0.03402 -0.00808 -0.03084 13 Au -0.01514 0.01317 -0.00902 14 Au 0.01041 0.01861 -0.00215 15 Au 0.02714 -0.01584 0.01690 16 Au 0.00135 -0.01546 -0.00556 17 Au -0.00589 -0.01974 -0.01333 18 Au 0.02178 -0.01796 -0.00637 19 Au -0.03367 0.03242 0.01362 20 Au -0.00257 0.01353 -0.00906 21 Au 0.00951 -0.00013 0.01850 22 Au 0.02600 0.00478 -0.01361 23 Au 0.00605 0.02168 0.02159 24 Au -0.01193 -0.00774 -0.00650 25 Au -0.00916 -0.01139 0.00342 26 Au -0.02157 -0.04309 -0.03890 27 Au -0.01448 0.01268 0.00598 28 Au 0.01305 -0.02915 -0.00454 29 Au -0.02274 0.00893 0.01700 30 Au 0.01235 0.01151 0.02477 31 Au 0.02586 0.00231 -0.00306 32 Au 0.05098 0.01302 0.05048 33 Au 0.01691 -0.02337 -0.04580 34 Au -0.04574 -0.01537 -0.00825 35 Au 0.00099 0.02547 -0.00657 36 Au -0.00141 -0.03334 -0.01638 37 Au 0.04630 0.01768 -0.00037 38 C -0.12813 -0.04607 0.04031 39 O 0.10363 0.03696 0.02301 Positions: 0 Au 11.0737 10.0408 10.0401 1 Au 7.1018 10.0219 10.0295 2 Au 8.9896 12.0231 10.0385 3 Au 9.1125 8.0221 10.0192 4 Au 8.9895 10.0312 12.0286 5 Au 9.1055 10.0249 8.0234 6 Au 8.9549 12.0415 14.0717 7 Au 9.1031 12.0710 5.9734 8 Au 9.0407 8.0034 14.0200 9 Au 9.1391 7.9921 5.9828 10 Au 13.1666 10.0100 12.1080 11 Au 13.1285 10.0354 8.0282 12 Au 5.0661 9.9909 12.0299 13 Au 5.1735 9.9890 8.0022 14 Au 11.0013 13.9861 10.0584 15 Au 11.1030 5.9973 10.0307 16 Au 6.9897 14.0867 9.9916 17 Au 7.1669 5.9618 10.0344 18 Au 8.9498 14.0703 12.0560 19 Au 9.0457 14.0158 8.0098 20 Au 9.1013 5.9720 12.0661 21 Au 9.1343 5.9813 7.9795 22 Au 11.0079 10.0412 13.9888 23 Au 11.1073 10.0393 6.0011 24 Au 6.9824 9.9929 14.0868 25 Au 7.1623 10.0373 5.9516 26 Au 13.1646 12.1183 10.0194 27 Au 13.1340 8.0186 10.0343 28 Au 5.0762 12.0324 9.9885 29 Au 5.1710 7.9990 9.9932 30 Au 11.1117 12.1634 12.1727 31 Au 11.2139 12.1331 7.9449 32 Au 11.2063 7.9408 12.1219 33 Au 11.2287 7.9243 7.9251 34 Au 6.8595 12.1769 12.1797 35 Au 6.8790 12.2298 7.7730 36 Au 6.8768 7.7757 12.2358 37 Au 6.9873 7.8247 7.8230 38 C 14.5392 11.6552 11.6421 39 O 15.4719 12.1735 12.1716 .------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | Au | | | Au Au Au | | | Au Au O | | | Au C | | | Au AuAu Au Au | | | AuAu Au Au Au | | | Au Au Au | | | Au | | | Au Au Au AuAu | | | AuAu Au Au Au | | | AuAu | | | Au Au Au | | | Au | | .--------------Au--------------------------------. | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / |/ / *------------------------------------------------* Unit Cell: Periodic Length Points Spacing ----------------------------------------- x-axis no 20.0000 112 0.1786 y-axis no 20.0000 112 0.1786 z-axis no 20.0000 112 0.1786 Using the PBE Exchange-Correlation Functional. Spin-Paired Calculation Au-setup: name : Gold id : b12133f335f6ca0d89c4b1ccaa844e9a Z : 79 valence: 11 core : 68 charge : 0.0 file : /home/camp/askhl/setups/Au.PBE.gz cutoffs: 1.32(comp), 2.33(filt), 2.81(core), lmax=2 valence states: energy radius 6s(1) -5.728 1.323 6p(0) -0.775 1.323 5d(10) -6.891 1.323 *s 21.484 1.323 *p 26.436 1.323 *d 20.321 1.323 C-setup: name : Carbon id : 4aa54d4b901d75f77cc0ea3eec22967b Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/camp/askhl/setups/C.PBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2) -13.751 0.635 2p(2) -5.284 0.635 *s 13.461 0.635 *p 21.927 0.635 *d 0.000 0.635 O-setup: name : Oxygen id : c7d727ddbf81696289a2bba6bb064aec Z : 8 valence: 6 core : 2 charge : 0.0 file : /home/camp/askhl/setups/O.PBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -23.961 0.741 2p(4) -9.029 0.741 *s 3.251 0.741 *p 18.182 0.741 *d 0.000 0.741 Total Charge: 0.000000 Fermi Temperature: 0.010000 Mode: lcao Eigen Solver: lcao (direct) Diagonalizer: Lapack Inverse Cholesky: Lapack Poisson Solver: GaussSeidel (Mehrstellen finite-difference stencil) Interpolation: 6th Order Reference Energy: -19633809.731714 Gamma Point Calculation Using Domain Decomposition: 2 x 2 x 1 1 k-point in the Irreducible Part of the Brillouin Zone (total: 1) Linear Mixing Parameter: 0.1 Pulay Mixing with 5 Old Densities Damping of Long Wave Oscillations: 100 Convergence Criteria: Total Energy Change per Atom: 0.001 eV / atom Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 250 Bands to Converge: Occupied States Only Number of Valence Electrons: 428 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 08:34:45 -79.07267 3 5 iter: 2 08:35:04 -3.3 -79.06807 3 3 iter: 3 08:35:23 -3.7 -79.06731 2 2 iter: 4 08:35:41 -3.8 -79.06707 2 2 iter: 5 08:36:01 -4.0 -79.06644 2 3 ------------------------------------ Converged After 5 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -19633809.73171) ------------------------- Kinetic: -484.37239 Potential: +460.98754 External: +0.00000 XC: -56.93644 Entropy (-ST): -0.00141 Local: +1.25556 ------------------------- Free Energy: -79.06715 Zero Kelvin: -79.06644 Fermi Level: -4.36466586082 Band Eigenvalues Occupancy 0 -27.79672 2.00000 1 -14.54992 2.00000 2 -12.94181 2.00000 3 -11.92795 2.00000 4 -11.75557 2.00000 5 -11.74166 2.00000 6 -11.58523 2.00000 7 -11.38893 2.00000 8 -10.97791 2.00000 9 -10.96397 2.00000 10 -10.94306 2.00000 11 -10.88828 2.00000 12 -10.83012 2.00000 13 -10.74664 2.00000 14 -10.71629 2.00000 15 -10.69164 2.00000 16 -10.66693 2.00000 17 -10.63536 2.00000 18 -10.62128 2.00000 19 -10.46638 2.00000 20 -10.45162 2.00000 21 -10.43710 2.00000 22 -10.31509 2.00000 23 -10.27778 2.00000 24 -10.26713 2.00000 25 -10.14353 2.00000 26 -10.12563 2.00000 27 -10.11949 2.00000 28 -10.05805 2.00000 29 -10.03992 2.00000 30 -10.00555 2.00000 31 -9.98994 2.00000 32 -9.94984 2.00000 33 -9.94396 2.00000 34 -9.92817 2.00000 35 -9.90756 2.00000 36 -9.89335 2.00000 37 -9.88244 2.00000 38 -9.87696 2.00000 39 -9.87245 2.00000 40 -9.85937 2.00000 41 -9.85006 2.00000 42 -9.84068 2.00000 43 -9.77953 2.00000 44 -9.74726 2.00000 45 -9.72748 2.00000 46 -9.64845 2.00000 47 -9.63541 2.00000 48 -9.51028 2.00000 49 -9.50623 2.00000 50 -9.48773 2.00000 51 -9.47746 2.00000 52 -9.47253 2.00000 53 -9.44401 2.00000 54 -9.35575 2.00000 55 -9.24937 2.00000 56 -9.23434 2.00000 57 -9.23108 2.00000 58 -9.21092 2.00000 59 -9.19550 2.00000 60 -9.17549 2.00000 61 -9.14875 2.00000 62 -9.14407 2.00000 63 -9.13920 2.00000 64 -9.12664 2.00000 65 -9.11502 2.00000 66 -9.10294 2.00000 67 -9.08645 2.00000 68 -9.07957 2.00000 69 -9.07186 2.00000 70 -9.04113 2.00000 71 -9.02931 2.00000 72 -8.99773 2.00000 73 -8.98997 2.00000 74 -8.98393 2.00000 75 -8.97488 2.00000 76 -8.93463 2.00000 77 -8.93137 2.00000 78 -8.87497 2.00000 79 -8.85633 2.00000 80 -8.83516 2.00000 81 -8.82396 2.00000 82 -8.73987 2.00000 83 -8.73485 2.00000 84 -8.70312 2.00000 85 -8.68300 2.00000 86 -8.66674 2.00000 87 -8.65211 2.00000 88 -8.63484 2.00000 89 -8.57651 2.00000 90 -8.56549 2.00000 91 -8.50762 2.00000 92 -8.50133 2.00000 93 -8.43768 2.00000 94 -8.43468 2.00000 95 -8.41387 2.00000 96 -8.40272 2.00000 97 -8.36369 2.00000 98 -8.35921 2.00000 99 -8.30226 2.00000 100 -8.29925 2.00000 101 -8.26510 2.00000 102 -8.25839 2.00000 103 -8.25671 2.00000 104 -8.24607 2.00000 105 -8.23750 2.00000 106 -8.22194 2.00000 107 -8.18211 2.00000 108 -8.18157 2.00000 109 -8.15924 2.00000 110 -8.12474 2.00000 111 -8.10200 2.00000 112 -8.09195 2.00000 113 -8.08156 2.00000 114 -8.07301 2.00000 115 -8.06788 2.00000 116 -8.04817 2.00000 117 -8.03185 2.00000 118 -8.02872 2.00000 119 -7.99399 2.00000 120 -7.96790 2.00000 121 -7.93977 2.00000 122 -7.93286 2.00000 123 -7.91263 2.00000 124 -7.91132 2.00000 125 -7.69274 2.00000 126 -7.63457 2.00000 127 -7.59362 2.00000 128 -7.58632 2.00000 129 -7.57818 2.00000 130 -7.56116 2.00000 131 -7.55509 2.00000 132 -7.53754 2.00000 133 -7.53501 2.00000 134 -7.49593 2.00000 135 -7.48079 2.00000 136 -7.46136 2.00000 137 -7.45855 2.00000 138 -7.43064 2.00000 139 -7.40500 2.00000 140 -7.39674 2.00000 141 -7.37136 2.00000 142 -7.32820 2.00000 143 -7.31354 2.00000 144 -7.29296 2.00000 145 -7.27812 2.00000 146 -7.26781 2.00000 147 -7.25743 2.00000 148 -7.24550 2.00000 149 -7.24148 2.00000 150 -7.20811 2.00000 151 -7.18726 2.00000 152 -7.17160 2.00000 153 -7.15941 2.00000 154 -7.14872 2.00000 155 -7.14124 2.00000 156 -7.11036 2.00000 157 -7.10496 2.00000 158 -7.04775 2.00000 159 -7.03942 2.00000 160 -7.02680 2.00000 161 -7.01069 2.00000 162 -7.00562 2.00000 163 -6.98994 2.00000 164 -6.98704 2.00000 165 -6.98155 2.00000 166 -6.95895 2.00000 167 -6.95607 2.00000 168 -6.93860 2.00000 169 -6.93778 2.00000 170 -6.93055 2.00000 171 -6.92748 2.00000 172 -6.92625 2.00000 173 -6.92045 2.00000 174 -6.90872 2.00000 175 -6.89278 2.00000 176 -6.89260 2.00000 177 -6.88549 2.00000 178 -6.87966 2.00000 179 -6.87658 2.00000 180 -6.87042 2.00000 181 -6.86554 2.00000 182 -6.85329 2.00000 183 -6.85184 2.00000 184 -6.84682 2.00000 185 -6.84474 2.00000 186 -6.80743 2.00000 187 -6.79153 2.00000 188 -6.76651 2.00000 189 -6.74546 2.00000 190 -6.66206 2.00000 191 -6.63831 2.00000 192 -6.61288 2.00000 193 -6.59127 2.00000 194 -6.58220 2.00000 195 -6.57176 2.00000 196 -6.56483 2.00000 197 -6.54842 2.00000 198 -6.51339 2.00000 199 -6.46892 2.00000 200 -6.44393 2.00000 201 -6.35963 2.00000 202 -6.35287 2.00000 203 -6.34821 2.00000 204 -6.30515 2.00000 205 -5.94038 2.00000 206 -5.90140 2.00000 207 -5.73935 2.00000 208 -5.72395 2.00000 209 -5.70908 2.00000 210 -5.55198 2.00000 211 -5.14971 2.00000 212 -4.54295 2.00000 213 -4.41622 1.98853 214 -4.31310 0.01146 215 -4.24418 0.00001 216 -4.11083 0.00000 217 -4.02192 0.00000 218 -3.97711 0.00000 219 -3.78039 0.00000 220 -3.65614 0.00000 221 -3.61399 0.00000 222 -3.50988 0.00000 223 -2.97241 0.00000 224 -2.88471 0.00000 225 -2.37614 0.00000 226 -2.26024 0.00000 227 -2.12976 0.00000 228 -2.12149 0.00000 229 -1.88038 0.00000 230 -1.86724 0.00000 231 -1.55950 0.00000 232 -1.32630 0.00000 233 -1.09161 0.00000 234 -1.06648 0.00000 235 -0.52408 0.00000 236 -0.49452 0.00000 237 -0.27461 0.00000 238 -0.22699 0.00000 239 0.50940 0.00000 240 0.58713 0.00000 241 0.76554 0.00000 242 0.82301 0.00000 243 1.00819 0.00000 244 1.14370 0.00000 245 1.19532 0.00000 246 1.25418 0.00000 247 1.28811 0.00000 248 1.52468 0.00000 249 1.66391 0.00000 Total Charge: 0.000000 electrons Dipole Moment: [-0.30216683 -0.06650139 -0.06464353] Forces in eV/Ang: 0 Au -0.01836 0.02785 0.02839 1 Au -0.03701 0.01677 0.01462 2 Au 0.00165 0.02403 -0.00336 3 Au -0.02029 0.02509 -0.01194 4 Au 0.01677 -0.01594 0.00854 5 Au 0.00890 -0.00406 -0.00207 6 Au 0.01264 0.00840 -0.00053 7 Au 0.01361 -0.02835 0.02696 8 Au -0.00689 0.01372 0.00866 9 Au -0.00489 0.01074 -0.01094 10 Au 0.04203 0.03785 -0.02790 11 Au 0.00401 0.00448 0.01554 12 Au 0.02056 -0.00763 -0.01392 13 Au -0.00526 0.01340 -0.00216 14 Au 0.00015 0.00730 0.00105 15 Au 0.01396 -0.00470 0.02534 16 Au 0.00407 -0.00615 -0.00568 17 Au -0.01114 -0.02007 -0.00317 18 Au 0.02149 -0.01852 -0.00852 19 Au -0.02365 0.01563 0.00228 20 Au 0.01370 0.02943 -0.00262 21 Au 0.01056 -0.00064 0.01915 22 Au 0.00245 0.01069 -0.00128 23 Au -0.00047 0.02562 0.01835 24 Au -0.00221 -0.01955 -0.00069 25 Au 0.00174 -0.00305 0.00181 26 Au 0.02398 -0.03202 -0.00613 27 Au -0.01966 0.01489 -0.00450 28 Au 0.00430 -0.01847 -0.00600 29 Au -0.01191 -0.00078 0.00616 30 Au -0.02140 0.00594 0.01166 31 Au -0.00228 0.00325 0.00863 32 Au 0.01492 0.00767 0.03345 33 Au 0.02651 -0.00083 -0.01474 34 Au -0.01687 -0.00878 -0.00830 35 Au -0.00113 0.01021 -0.01272 36 Au -0.01007 -0.02442 -0.01722 37 Au 0.03831 0.02327 0.01078 38 C 0.38413 0.13260 0.18734 39 O -0.39080 -0.25938 -0.27808 Forces in eV/Ang: 0 Au -0.01836 0.02785 0.02839 1 Au -0.03701 0.01677 0.01462 2 Au 0.00165 0.02403 -0.00336 3 Au -0.02029 0.02509 -0.01194 4 Au 0.01677 -0.01594 0.00854 5 Au 0.00890 -0.00406 -0.00207 6 Au 0.01264 0.00840 -0.00053 7 Au 0.01361 -0.02835 0.02696 8 Au -0.00689 0.01372 0.00866 9 Au -0.00489 0.01074 -0.01094 10 Au 0.04203 0.03785 -0.02790 11 Au 0.00401 0.00448 0.01554 12 Au 0.02056 -0.00763 -0.01392 13 Au -0.00526 0.01340 -0.00216 14 Au 0.00015 0.00730 0.00105 15 Au 0.01396 -0.00470 0.02534 16 Au 0.00407 -0.00615 -0.00568 17 Au -0.01114 -0.02007 -0.00317 18 Au 0.02149 -0.01852 -0.00852 19 Au -0.02365 0.01563 0.00228 20 Au 0.01370 0.02943 -0.00262 21 Au 0.01056 -0.00064 0.01915 22 Au 0.00245 0.01069 -0.00128 23 Au -0.00047 0.02562 0.01835 24 Au -0.00221 -0.01955 -0.00069 25 Au 0.00174 -0.00305 0.00181 26 Au 0.02398 -0.03202 -0.00613 27 Au -0.01966 0.01489 -0.00450 28 Au 0.00430 -0.01847 -0.00600 29 Au -0.01191 -0.00078 0.00616 30 Au -0.02140 0.00594 0.01166 31 Au -0.00228 0.00325 0.00863 32 Au 0.01492 0.00767 0.03345 33 Au 0.02651 -0.00083 -0.01474 34 Au -0.01687 -0.00878 -0.00830 35 Au -0.00113 0.01021 -0.01272 36 Au -0.01007 -0.02442 -0.01722 37 Au 0.03831 0.02327 0.01078 38 C 0.38413 0.13260 0.18734 39 O -0.39080 -0.25938 -0.27808 Positions: 0 Au 11.0728 10.0407 10.0403 1 Au 7.0999 10.0230 10.0309 2 Au 8.9883 12.0242 10.0381 3 Au 9.1122 8.0233 10.0198 4 Au 8.9885 10.0313 12.0292 5 Au 9.1061 10.0261 8.0238 6 Au 8.9545 12.0418 14.0740 7 Au 9.1051 12.0703 5.9753 8 Au 9.0413 8.0037 14.0217 9 Au 9.1404 7.9919 5.9830 10 Au 13.1677 10.0085 12.1046 11 Au 13.1293 10.0348 8.0281 12 Au 5.0657 9.9902 12.0295 13 Au 5.1739 9.9906 8.0026 14 Au 10.9997 13.9858 10.0603 15 Au 11.1043 5.9981 10.0304 16 Au 6.9893 14.0885 9.9910 17 Au 7.1670 5.9603 10.0341 18 Au 8.9498 14.0711 12.0572 19 Au 9.0453 14.0162 8.0102 20 Au 9.1024 5.9760 12.0646 21 Au 9.1354 5.9820 7.9798 22 Au 11.0068 10.0436 13.9875 23 Au 11.1084 10.0395 6.0021 24 Au 6.9832 9.9910 14.0883 25 Au 7.1639 10.0362 5.9518 26 Au 13.1647 12.1154 10.0183 27 Au 13.1337 8.0176 10.0338 28 Au 5.0751 12.0315 9.9875 29 Au 5.1718 7.9985 9.9930 30 Au 11.1122 12.1631 12.1724 31 Au 11.2148 12.1344 7.9449 32 Au 11.2077 7.9408 12.1239 33 Au 11.2288 7.9249 7.9247 34 Au 6.8585 12.1780 12.1806 35 Au 6.8780 12.2305 7.7720 36 Au 6.8750 7.7749 12.2364 37 Au 6.9903 7.8266 7.8248 38 C 14.5451 11.6525 11.6400 39 O 15.4915 12.1584 12.1560 .------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | Au | | | Au Au Au | | | Au Au | | | Au C O | | | Au AuAu Au Au | | | AuAu Au Au Au | | | Au Au Au | | | Au | | | Au Au Au AuAu | | | AuAu Au Au Au | | | AuAu | | | Au Au Au | | | Au | | .--------------Au--------------------------------. | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / |/ / *------------------------------------------------* Unit Cell: Periodic Length Points Spacing ----------------------------------------- x-axis no 20.0000 112 0.1786 y-axis no 20.0000 112 0.1786 z-axis no 20.0000 112 0.1786 Using the PBE Exchange-Correlation Functional. Spin-Paired Calculation Au-setup: name : Gold id : b12133f335f6ca0d89c4b1ccaa844e9a Z : 79 valence: 11 core : 68 charge : 0.0 file : /home/camp/askhl/setups/Au.PBE.gz cutoffs: 1.32(comp), 2.33(filt), 2.81(core), lmax=2 valence states: energy radius 6s(1) -5.728 1.323 6p(0) -0.775 1.323 5d(10) -6.891 1.323 *s 21.484 1.323 *p 26.436 1.323 *d 20.321 1.323 C-setup: name : Carbon id : 4aa54d4b901d75f77cc0ea3eec22967b Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/camp/askhl/setups/C.PBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2) -13.751 0.635 2p(2) -5.284 0.635 *s 13.461 0.635 *p 21.927 0.635 *d 0.000 0.635 O-setup: name : Oxygen id : c7d727ddbf81696289a2bba6bb064aec Z : 8 valence: 6 core : 2 charge : 0.0 file : /home/camp/askhl/setups/O.PBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -23.961 0.741 2p(4) -9.029 0.741 *s 3.251 0.741 *p 18.182 0.741 *d 0.000 0.741 Total Charge: 0.000000 Fermi Temperature: 0.010000 Mode: lcao Eigen Solver: lcao (direct) Diagonalizer: Lapack Inverse Cholesky: Lapack Poisson Solver: GaussSeidel (Mehrstellen finite-difference stencil) Interpolation: 6th Order Reference Energy: -19633809.731714 Gamma Point Calculation Using Domain Decomposition: 2 x 2 x 1 1 k-point in the Irreducible Part of the Brillouin Zone (total: 1) Linear Mixing Parameter: 0.1 Pulay Mixing with 5 Old Densities Damping of Long Wave Oscillations: 100 Convergence Criteria: Total Energy Change per Atom: 0.001 eV / atom Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 250 Bands to Converge: Occupied States Only Number of Valence Electrons: 428 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 08:36:54 -79.07157 2 5 iter: 2 08:37:14 -3.3 -79.06788 2 3 iter: 3 08:37:32 -3.9 -79.06762 2 2 iter: 4 08:37:51 -4.1 -79.06770 2 2 ------------------------------------ Converged After 4 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -19633809.73171) ------------------------- Kinetic: -484.16005 Potential: +460.75722 External: +0.00000 XC: -56.93603 Entropy (-ST): -0.00128 Local: +1.27179 ------------------------- Free Energy: -79.06834 Zero Kelvin: -79.06770 Fermi Level: -4.3635836159 Band Eigenvalues Occupancy 0 -27.82569 2.00000 1 -14.55494 2.00000 2 -12.94077 2.00000 3 -11.93692 2.00000 4 -11.75472 2.00000 5 -11.74182 2.00000 6 -11.58725 2.00000 7 -11.39615 2.00000 8 -10.98577 2.00000 9 -10.96916 2.00000 10 -10.94276 2.00000 11 -10.88943 2.00000 12 -10.82920 2.00000 13 -10.74527 2.00000 14 -10.71463 2.00000 15 -10.69130 2.00000 16 -10.66603 2.00000 17 -10.63601 2.00000 18 -10.62352 2.00000 19 -10.46596 2.00000 20 -10.45067 2.00000 21 -10.43585 2.00000 22 -10.31594 2.00000 23 -10.27710 2.00000 24 -10.26621 2.00000 25 -10.14332 2.00000 26 -10.12373 2.00000 27 -10.11798 2.00000 28 -10.05981 2.00000 29 -10.03962 2.00000 30 -10.00636 2.00000 31 -9.99119 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-0.01060 13 Au -0.00738 0.00118 -0.00371 14 Au 0.01965 0.00836 -0.00370 15 Au 0.00915 -0.00636 0.01947 16 Au -0.00455 -0.01949 -0.00079 17 Au -0.01274 -0.01381 -0.00702 18 Au 0.01493 -0.02335 -0.00818 19 Au -0.02827 0.01387 0.00668 20 Au 0.00070 0.01383 0.00013 21 Au 0.00782 -0.00818 0.01673 22 Au 0.01688 0.00304 -0.00136 23 Au 0.00097 0.02145 0.01204 24 Au -0.01011 -0.01026 -0.01460 25 Au -0.00462 -0.00128 0.00363 26 Au 0.00188 -0.01522 -0.00738 27 Au -0.02147 0.01358 -0.00075 28 Au 0.00973 -0.00812 0.00512 29 Au -0.01394 0.00184 0.00319 30 Au -0.01553 0.01057 0.01317 31 Au 0.00963 0.00283 0.01210 32 Au 0.02395 0.01228 0.03074 33 Au 0.02308 -0.00804 -0.01758 34 Au -0.02124 -0.01716 -0.01334 35 Au -0.00117 0.01303 -0.00647 36 Au -0.00357 -0.02293 -0.01654 37 Au 0.03113 0.02049 0.01129 38 C 0.38323 0.07946 0.11562 39 O -0.33618 -0.18040 -0.19419 Forces in eV/Ang: 0 Au -0.01715 0.03422 0.03159 1 Au -0.02411 0.01344 0.00762 2 Au -0.00837 0.01793 0.00457 3 Au -0.03500 0.01996 -0.02564 4 Au 0.00687 -0.01409 0.00673 5 Au -0.00605 -0.01720 0.00245 6 Au 0.00588 0.01314 -0.00662 7 Au 0.00200 -0.02903 0.01754 8 Au -0.01588 0.01605 0.00493 9 Au -0.00412 0.00625 -0.01447 10 Au 0.01820 0.04134 -0.01169 11 Au -0.00185 0.00979 0.01044 12 Au 0.02101 0.00100 -0.01060 13 Au -0.00738 0.00118 -0.00371 14 Au 0.01965 0.00836 -0.00370 15 Au 0.00915 -0.00636 0.01947 16 Au -0.00455 -0.01949 -0.00079 17 Au -0.01274 -0.01381 -0.00702 18 Au 0.01493 -0.02335 -0.00818 19 Au -0.02827 0.01387 0.00668 20 Au 0.00070 0.01383 0.00013 21 Au 0.00782 -0.00818 0.01673 22 Au 0.01688 0.00304 -0.00136 23 Au 0.00097 0.02145 0.01204 24 Au -0.01011 -0.01026 -0.01460 25 Au -0.00462 -0.00128 0.00363 26 Au 0.00188 -0.01522 -0.00738 27 Au -0.02147 0.01358 -0.00075 28 Au 0.00973 -0.00812 0.00512 29 Au -0.01394 0.00184 0.00319 30 Au -0.01553 0.01057 0.01317 31 Au 0.00963 0.00283 0.01210 32 Au 0.02395 0.01228 0.03074 33 Au 0.02308 -0.00804 -0.01758 34 Au -0.02124 -0.01716 -0.01334 35 Au -0.00117 0.01303 -0.00647 36 Au -0.00357 -0.02293 -0.01654 37 Au 0.03113 0.02049 0.01129 38 C 0.38323 0.07946 0.11562 39 O -0.33618 -0.18040 -0.19419 Positions: 0 Au 11.0667 10.0423 10.0425 1 Au 7.0892 10.0238 10.0361 2 Au 8.9806 12.0286 10.0378 3 Au 9.1093 8.0281 10.0219 4 Au 8.9825 10.0325 12.0322 5 Au 9.1056 10.0309 8.0262 6 Au 8.9520 12.0494 14.0813 7 Au 9.1111 12.0667 5.9840 8 Au 9.0422 8.0038 14.0283 9 Au 9.1445 7.9899 5.9856 10 Au 13.1658 10.0061 12.0923 11 Au 13.1311 10.0336 8.0283 12 Au 5.0626 9.9860 12.0255 13 Au 5.1740 9.9957 8.0031 14 Au 10.9923 13.9829 10.0698 15 Au 11.1096 6.0026 10.0284 16 Au 6.9846 14.0932 9.9886 17 Au 7.1648 5.9550 10.0319 18 Au 8.9487 14.0745 12.0609 19 Au 9.0432 14.0181 8.0145 20 Au 9.1052 5.9912 12.0574 21 Au 9.1381 5.9856 7.9797 22 Au 10.9978 10.0533 13.9847 23 Au 11.1118 10.0397 6.0078 24 Au 6.9852 9.9855 14.0917 25 Au 7.1684 10.0302 5.9527 26 Au 13.1638 12.1030 10.0148 27 Au 13.1317 8.0149 10.0339 28 Au 5.0692 12.0247 9.9822 29 Au 5.1706 7.9946 9.9919 30 Au 11.1161 12.1640 12.1741 31 Au 11.2182 12.1416 7.9438 32 Au 11.2116 7.9397 12.1350 33 Au 11.2299 7.9281 7.9248 34 Au 6.8506 12.1839 12.1846 35 Au 6.8729 12.2311 7.7675 36 Au 6.8670 7.7715 12.2371 37 Au 6.9986 7.8299 7.8291 38 C 14.5697 11.6433 11.6336 39 O 15.4809 12.1609 12.1568 .------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | Au | | | Au Au Au | | | Au Au | | | Au C O | | | Au AuAu Au Au | | | AAu Au Au Au | | | Au Au Au | | | Au | | | Au Au Au AuAu | | | AuAu Au Au Au | | | AuAu | | | Au Au Au | | | Au | | .--------------Au--------------------------------. | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / |/ / *------------------------------------------------* Unit Cell: Periodic Length Points Spacing ----------------------------------------- x-axis no 20.0000 112 0.1786 y-axis no 20.0000 112 0.1786 z-axis no 20.0000 112 0.1786 Using the PBE Exchange-Correlation Functional. Spin-Paired Calculation Au-setup: name : Gold id : b12133f335f6ca0d89c4b1ccaa844e9a Z : 79 valence: 11 core : 68 charge : 0.0 file : /home/camp/askhl/setups/Au.PBE.gz cutoffs: 1.32(comp), 2.33(filt), 2.81(core), lmax=2 valence states: energy radius 6s(1) -5.728 1.323 6p(0) -0.775 1.323 5d(10) -6.891 1.323 *s 21.484 1.323 *p 26.436 1.323 *d 20.321 1.323 C-setup: name : Carbon id : 4aa54d4b901d75f77cc0ea3eec22967b Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/camp/askhl/setups/C.PBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2) -13.751 0.635 2p(2) -5.284 0.635 *s 13.461 0.635 *p 21.927 0.635 *d 0.000 0.635 O-setup: name : Oxygen id : c7d727ddbf81696289a2bba6bb064aec Z : 8 valence: 6 core : 2 charge : 0.0 file : /home/camp/askhl/setups/O.PBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -23.961 0.741 2p(4) -9.029 0.741 *s 3.251 0.741 *p 18.182 0.741 *d 0.000 0.741 Total Charge: 0.000000 Fermi Temperature: 0.010000 Mode: lcao Eigen Solver: lcao (direct) Diagonalizer: Lapack Inverse Cholesky: Lapack Poisson Solver: GaussSeidel (Mehrstellen finite-difference stencil) Interpolation: 6th Order Reference Energy: -19633809.731714 Gamma Point Calculation Using Domain Decomposition: 2 x 2 x 1 1 k-point in the Irreducible Part of the Brillouin Zone (total: 1) Linear Mixing Parameter: 0.1 Pulay Mixing with 5 Old Densities Damping of Long Wave Oscillations: 100 Convergence Criteria: Total Energy Change per Atom: 0.001 eV / atom Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 250 Bands to Converge: Occupied States Only Number of Valence Electrons: 428 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 08:38:43 -79.08991 4 5 iter: 2 08:39:04 -2.9 -79.06170 4 4 iter: 3 08:39:24 -3.3 -79.05713 3 3 iter: 4 08:39:44 -3.5 -79.05722 2 3 iter: 5 08:40:04 -3.7 -79.05772 2 3 iter: 6 08:40:22 -3.9 -79.05637 2 2 iter: 7 08:40:41 -4.3 -79.05736 2 2 ------------------------------------ Converged After 7 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -19633809.73171) ------------------------- Kinetic: -481.84556 Potential: +458.76449 External: +0.00000 XC: -57.30437 Entropy (-ST): -0.00103 Local: +1.32860 ------------------------- Free Energy: -79.05787 Zero Kelvin: -79.05736 Fermi Level: -4.35228237663 Band Eigenvalues Occupancy 0 -28.23029 2.00000 1 -14.53647 2.00000 2 -12.92603 2.00000 3 -12.02286 2.00000 4 -11.74694 2.00000 5 -11.74188 2.00000 6 -11.60038 2.00000 7 -11.53084 2.00000 8 -11.19203 2.00000 9 -10.95699 2.00000 10 -10.93209 2.00000 11 -10.88147 2.00000 12 -10.81481 2.00000 13 -10.73030 2.00000 14 -10.70727 2.00000 15 -10.68527 2.00000 16 -10.65214 2.00000 17 -10.63018 2.00000 18 -10.62929 2.00000 19 -10.45486 2.00000 20 -10.43564 2.00000 21 -10.42081 2.00000 22 -10.30992 2.00000 23 -10.26732 2.00000 24 -10.26111 2.00000 25 -10.13169 2.00000 26 -10.11001 2.00000 27 -10.10605 2.00000 28 -10.05527 2.00000 29 -10.03362 2.00000 30 -10.00635 2.00000 31 -9.98971 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130 -7.55147 2.00000 131 -7.54362 2.00000 132 -7.52697 2.00000 133 -7.52308 2.00000 134 -7.49014 2.00000 135 -7.47470 2.00000 136 -7.45263 2.00000 137 -7.44714 2.00000 138 -7.42047 2.00000 139 -7.39257 2.00000 140 -7.38699 2.00000 141 -7.36332 2.00000 142 -7.31770 2.00000 143 -7.30657 2.00000 144 -7.27865 2.00000 145 -7.26347 2.00000 146 -7.25639 2.00000 147 -7.24708 2.00000 148 -7.23931 2.00000 149 -7.22976 2.00000 150 -7.20138 2.00000 151 -7.17779 2.00000 152 -7.16008 2.00000 153 -7.15060 2.00000 154 -7.14121 2.00000 155 -7.12921 2.00000 156 -7.09958 2.00000 157 -7.09290 2.00000 158 -7.03671 2.00000 159 -7.03192 2.00000 160 -7.01588 2.00000 161 -6.99959 2.00000 162 -6.99610 2.00000 163 -6.98093 2.00000 164 -6.97521 2.00000 165 -6.97418 2.00000 166 -6.94999 2.00000 167 -6.94696 2.00000 168 -6.93031 2.00000 169 -6.92667 2.00000 170 -6.92273 2.00000 171 -6.91958 2.00000 172 -6.91622 2.00000 173 -6.91179 2.00000 174 -6.90096 2.00000 175 -6.88796 2.00000 176 -6.88561 2.00000 177 -6.87801 2.00000 178 -6.87120 2.00000 179 -6.87095 2.00000 180 -6.86227 2.00000 181 -6.85497 2.00000 182 -6.84552 2.00000 183 -6.84466 2.00000 184 -6.83592 2.00000 185 -6.83550 2.00000 186 -6.79682 2.00000 187 -6.78574 2.00000 188 -6.75927 2.00000 189 -6.73839 2.00000 190 -6.65032 2.00000 191 -6.62849 2.00000 192 -6.60365 2.00000 193 -6.58048 2.00000 194 -6.57361 2.00000 195 -6.56131 2.00000 196 -6.55309 2.00000 197 -6.54591 2.00000 198 -6.50318 2.00000 199 -6.45863 2.00000 200 -6.43680 2.00000 201 -6.34667 2.00000 202 -6.34117 2.00000 203 -6.33670 2.00000 204 -6.29721 2.00000 205 -5.93829 2.00000 206 -5.89736 2.00000 207 -5.73048 2.00000 208 -5.71238 2.00000 209 -5.69881 2.00000 210 -5.54919 2.00000 211 -5.16052 2.00000 212 -4.52110 2.00000 213 -4.40756 1.99208 214 -4.29699 0.00790 215 -4.23297 0.00001 216 -4.10452 0.00000 217 -4.00795 0.00000 218 -3.96873 0.00000 219 -3.77787 0.00000 220 -3.64707 0.00000 221 -3.60548 0.00000 222 -3.50738 0.00000 223 -2.97356 0.00000 224 -2.86592 0.00000 225 -2.36477 0.00000 226 -2.24780 0.00000 227 -2.12194 0.00000 228 -2.07683 0.00000 229 -1.87312 0.00000 230 -1.85482 0.00000 231 -1.55618 0.00000 232 -1.32538 0.00000 233 -1.07752 0.00000 234 -1.06589 0.00000 235 -0.50682 0.00000 236 -0.48097 0.00000 237 -0.25962 0.00000 238 -0.21512 0.00000 239 0.52053 0.00000 240 0.60190 0.00000 241 0.77407 0.00000 242 0.82711 0.00000 243 1.01141 0.00000 244 1.14772 0.00000 245 1.19980 0.00000 246 1.26546 0.00000 247 1.30799 0.00000 248 1.54206 0.00000 249 1.66632 0.00000 Total Charge: -0.000000 electrons Dipole Moment: [-0.23500053 -0.04440108 -0.04279761] Forces in eV/Ang: 0 Au -0.00352 0.03504 0.02967 1 Au 0.10007 0.02789 -0.00562 2 Au -0.03124 -0.04233 0.03515 3 Au -0.02288 0.00885 -0.03486 4 Au -0.00971 0.00978 -0.01886 5 Au -0.01580 -0.02521 0.03367 6 Au -0.02063 0.00165 -0.05260 7 Au -0.03007 -0.00386 -0.00579 8 Au -0.04059 0.00715 -0.01293 9 Au 0.00386 0.02655 -0.03807 10 Au 0.02224 0.04123 0.01097 11 Au 0.00634 0.00960 0.01508 12 Au 0.01982 0.02564 0.04416 13 Au -0.01688 -0.06308 -0.03789 14 Au 0.07458 0.01258 -0.04325 15 Au -0.01273 -0.00072 0.02465 16 Au -0.02347 -0.04557 0.01473 17 Au 0.00023 -0.00437 -0.00019 18 Au -0.01206 -0.05075 -0.00334 19 Au -0.04174 0.02551 -0.01875 20 Au -0.01596 -0.02674 0.02493 21 Au 0.01755 -0.03312 0.04964 22 Au 0.05813 -0.02782 0.01070 23 Au 0.00507 0.01663 -0.00868 24 Au -0.03015 0.01871 -0.03929 25 Au -0.01520 0.01934 -0.00816 26 Au 0.00967 0.00357 0.00525 27 Au -0.00494 0.02354 0.00102 28 Au 0.02371 0.05874 0.04193 29 Au -0.02688 -0.01038 -0.02920 30 Au -0.03662 0.01308 0.00931 31 Au 0.01337 -0.00809 0.03944 32 Au 0.02133 0.02742 -0.00506 33 Au 0.02047 -0.01791 -0.00402 34 Au 0.00181 -0.04266 -0.02141 35 Au 0.03448 0.03743 0.00154 36 Au 0.04669 -0.02171 0.00928 37 Au -0.01814 0.03202 0.01864 38 C -1.12591 -0.63349 -0.61703 39 O 1.07203 0.57714 0.57653 Forces in eV/Ang: 0 Au -0.00352 0.03504 0.02967 1 Au 0.10007 0.02789 -0.00562 2 Au -0.03124 -0.04233 0.03515 3 Au -0.02288 0.00885 -0.03486 4 Au -0.00971 0.00978 -0.01886 5 Au -0.01580 -0.02521 0.03367 6 Au -0.02063 0.00165 -0.05260 7 Au -0.03007 -0.00386 -0.00579 8 Au -0.04059 0.00715 -0.01293 9 Au 0.00386 0.02655 -0.03807 10 Au 0.02224 0.04123 0.01097 11 Au 0.00634 0.00960 0.01508 12 Au 0.01982 0.02564 0.04416 13 Au -0.01688 -0.06308 -0.03789 14 Au 0.07458 0.01258 -0.04325 15 Au -0.01273 -0.00072 0.02465 16 Au -0.02347 -0.04557 0.01473 17 Au 0.00023 -0.00437 -0.00019 18 Au -0.01206 -0.05075 -0.00334 19 Au -0.04174 0.02551 -0.01875 20 Au -0.01596 -0.02674 0.02493 21 Au 0.01755 -0.03312 0.04964 22 Au 0.05813 -0.02782 0.01070 23 Au 0.00507 0.01663 -0.00868 24 Au -0.03015 0.01871 -0.03929 25 Au -0.01520 0.01934 -0.00816 26 Au 0.00967 0.00357 0.00525 27 Au -0.00494 0.02354 0.00102 28 Au 0.02371 0.05874 0.04193 29 Au -0.02688 -0.01038 -0.02920 30 Au -0.03662 0.01308 0.00931 31 Au 0.01337 -0.00809 0.03944 32 Au 0.02133 0.02742 -0.00506 33 Au 0.02047 -0.01791 -0.00402 34 Au 0.00181 -0.04266 -0.02141 35 Au 0.03448 0.03743 0.00154 36 Au 0.04669 -0.02171 0.00928 37 Au -0.01814 0.03202 0.01864 38 C -1.12591 -0.63349 -0.61703 39 O 1.07203 0.57714 0.57653 Positions: 0 Au 11.0664 10.0467 10.0456 1 Au 7.0894 10.0190 10.0339 2 Au 8.9791 12.0261 10.0413 3 Au 9.1069 8.0268 10.0241 4 Au 8.9805 10.0361 12.0318 5 Au 9.1021 10.0279 8.0267 6 Au 8.9431 12.0568 14.0752 7 Au 9.1048 12.0704 5.9807 8 Au 9.0346 8.0009 14.0246 9 Au 9.1432 7.9917 5.9853 10 Au 13.1607 10.0150 12.1061 11 Au 13.1266 10.0383 8.0300 12 Au 5.0599 9.9890 12.0264 13 Au 5.1710 9.9879 7.9996 14 Au 10.9982 13.9845 10.0673 15 Au 11.1054 6.0018 10.0328 16 Au 6.9764 14.0876 9.9877 17 Au 7.1647 5.9583 10.0326 18 Au 8.9427 14.0786 12.0534 19 Au 9.0402 14.0152 8.0190 20 Au 9.0993 5.9774 12.0629 21 Au 9.1368 5.9838 7.9806 22 Au 10.9877 10.0528 13.9932 23 Au 11.1066 10.0434 6.0059 24 Au 6.9831 9.9912 14.0861 25 Au 7.1638 10.0314 5.9510 26 Au 13.1677 12.1129 10.0204 27 Au 13.1280 8.0219 10.0425 28 Au 5.0670 12.0231 9.9829 29 Au 5.1647 7.9934 9.9917 30 Au 11.1086 12.1667 12.1787 31 Au 11.2127 12.1389 7.9471 32 Au 11.2027 7.9457 12.1326 33 Au 11.2258 7.9328 7.9316 34 Au 6.8457 12.1841 12.1806 35 Au 6.8744 12.2276 7.7695 36 Au 6.8694 7.7740 12.2351 37 Au 6.9908 7.8248 7.8249 38 C 14.5807 11.6307 11.6180 39 O 15.5100 12.1415 12.1375 .------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | Au | | | Au Au Au | | | Au Au | | | Au C O | | | Au AuAu Au Au | | | AAu Au Au Au | | | Au Au Au | | | Au | | | Au Au Au AuAu | | | AuAu Au Au Au | | | AuAu | | | Au Au Au | | | Au | | .--------------Au--------------------------------. | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / |/ / *------------------------------------------------* Unit Cell: Periodic Length Points Spacing ----------------------------------------- x-axis no 20.0000 112 0.1786 y-axis no 20.0000 112 0.1786 z-axis no 20.0000 112 0.1786 Using the PBE Exchange-Correlation Functional. Spin-Paired Calculation Au-setup: name : Gold id : b12133f335f6ca0d89c4b1ccaa844e9a Z : 79 valence: 11 core : 68 charge : 0.0 file : /home/camp/askhl/setups/Au.PBE.gz cutoffs: 1.32(comp), 2.33(filt), 2.81(core), lmax=2 valence states: energy radius 6s(1) -5.728 1.323 6p(0) -0.775 1.323 5d(10) -6.891 1.323 *s 21.484 1.323 *p 26.436 1.323 *d 20.321 1.323 C-setup: name : Carbon id : 4aa54d4b901d75f77cc0ea3eec22967b Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/camp/askhl/setups/C.PBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2) -13.751 0.635 2p(2) -5.284 0.635 *s 13.461 0.635 *p 21.927 0.635 *d 0.000 0.635 O-setup: name : Oxygen id : c7d727ddbf81696289a2bba6bb064aec Z : 8 valence: 6 core : 2 charge : 0.0 file : /home/camp/askhl/setups/O.PBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -23.961 0.741 2p(4) -9.029 0.741 *s 3.251 0.741 *p 18.182 0.741 *d 0.000 0.741 Total Charge: 0.000000 Fermi Temperature: 0.010000 Mode: lcao Eigen Solver: lcao (direct) Diagonalizer: Lapack Inverse Cholesky: Lapack Poisson Solver: GaussSeidel (Mehrstellen finite-difference stencil) Interpolation: 6th Order Reference Energy: -19633809.731714 Gamma Point Calculation Using Domain Decomposition: 2 x 2 x 1 1 k-point in the Irreducible Part of the Brillouin Zone (total: 1) Linear Mixing Parameter: 0.1 Pulay Mixing with 5 Old Densities Damping of Long Wave Oscillations: 100 Convergence Criteria: Total Energy Change per Atom: 0.001 eV / atom Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 250 Bands to Converge: Occupied States Only Number of Valence Electrons: 428 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 08:41:33 -79.07982 3 5 iter: 2 08:41:53 -3.1 -79.07436 3 3 iter: 3 08:42:12 -3.5 -79.07323 2 2 iter: 4 08:42:30 -3.7 -79.07230 2 2 iter: 5 08:42:48 -3.9 -79.07153 2 2 iter: 6 08:43:07 -4.1 -79.07180 2 2 ------------------------------------ Converged After 6 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -19633809.73171) ------------------------- Kinetic: -484.07003 Potential: +460.76761 External: +0.00000 XC: -57.00968 Entropy (-ST): -0.00131 Local: +1.24095 ------------------------- Free Energy: -79.07246 Zero Kelvin: -79.07180 Fermi Level: -4.35898030995 Band Eigenvalues Occupancy 0 -28.02626 2.00000 1 -14.52713 2.00000 2 -12.93333 2.00000 3 -11.97122 2.00000 4 -11.74687 2.00000 5 -11.73840 2.00000 6 -11.59311 2.00000 7 -11.45424 2.00000 8 -11.07644 2.00000 9 -10.96407 2.00000 10 -10.93534 2.00000 11 -10.88430 2.00000 12 -10.82161 2.00000 13 -10.73738 2.00000 14 -10.71050 2.00000 15 -10.68592 2.00000 16 -10.66029 2.00000 17 -10.63143 2.00000 18 -10.62740 2.00000 19 -10.45823 2.00000 20 -10.44190 2.00000 21 -10.42928 2.00000 22 -10.31105 2.00000 23 -10.27109 2.00000 24 -10.26336 2.00000 25 -10.13486 2.00000 26 -10.11664 2.00000 27 -10.11141 2.00000 28 -10.05400 2.00000 29 -10.03447 2.00000 30 -10.00548 2.00000 31 -9.98648 2.00000 32 -9.94141 2.00000 33 -9.93774 2.00000 34 -9.92195 2.00000 35 -9.90224 2.00000 36 -9.88706 2.00000 37 -9.87509 2.00000 38 -9.87270 2.00000 39 -9.86713 2.00000 40 -9.85375 2.00000 41 -9.84404 2.00000 42 -9.83541 2.00000 43 -9.77200 2.00000 44 -9.74158 2.00000 45 -9.71742 2.00000 46 -9.64150 2.00000 47 -9.63137 2.00000 48 -9.50165 2.00000 49 -9.50131 2.00000 50 -9.48104 2.00000 51 -9.47312 2.00000 52 -9.46845 2.00000 53 -9.44019 2.00000 54 -9.34955 2.00000 55 -9.24320 2.00000 56 -9.23026 2.00000 57 -9.22597 2.00000 58 -9.20348 2.00000 59 -9.18941 2.00000 60 -9.17060 2.00000 61 -9.14136 2.00000 62 -9.13496 2.00000 63 -9.13060 2.00000 64 -9.12116 2.00000 65 -9.10840 2.00000 66 -9.09615 2.00000 67 -9.08105 2.00000 68 -9.07513 2.00000 69 -9.06904 2.00000 70 -9.03210 2.00000 71 -9.02256 2.00000 72 -8.99573 2.00000 73 -8.98210 2.00000 74 -8.97647 2.00000 75 -8.97023 2.00000 76 -8.92874 2.00000 77 -8.92451 2.00000 78 -8.86612 2.00000 79 -8.85317 2.00000 80 -8.83055 2.00000 81 -8.81942 2.00000 82 -8.73321 2.00000 83 -8.72882 2.00000 84 -8.69748 2.00000 85 -8.68173 2.00000 86 -8.66493 2.00000 87 -8.64272 2.00000 88 -8.62516 2.00000 89 -8.57044 2.00000 90 -8.55815 2.00000 91 -8.49967 2.00000 92 -8.48919 2.00000 93 -8.43145 2.00000 94 -8.42706 2.00000 95 -8.40315 2.00000 96 -8.39763 2.00000 97 -8.36522 2.00000 98 -8.35140 2.00000 99 -8.29192 2.00000 100 -8.29060 2.00000 101 -8.25594 2.00000 102 -8.25307 2.00000 103 -8.25041 2.00000 104 -8.23732 2.00000 105 -8.23255 2.00000 106 -8.21640 2.00000 107 -8.17741 2.00000 108 -8.17577 2.00000 109 -8.15333 2.00000 110 -8.11828 2.00000 111 -8.09634 2.00000 112 -8.08876 2.00000 113 -8.07399 2.00000 114 -8.06573 2.00000 115 -8.06012 2.00000 116 -8.04150 2.00000 117 -8.02525 2.00000 118 -8.02315 2.00000 119 -7.98889 2.00000 120 -7.96390 2.00000 121 -7.93445 2.00000 122 -7.92771 2.00000 123 -7.90562 2.00000 124 -7.90429 2.00000 125 -7.68463 2.00000 126 -7.62875 2.00000 127 -7.58858 2.00000 128 -7.57707 2.00000 129 -7.57264 2.00000 130 -7.55451 2.00000 131 -7.54860 2.00000 132 -7.53077 2.00000 133 -7.52786 2.00000 134 -7.49378 2.00000 135 -7.47495 2.00000 136 -7.45578 2.00000 137 -7.45382 2.00000 138 -7.42451 2.00000 139 -7.39650 2.00000 140 -7.39495 2.00000 141 -7.36824 2.00000 142 -7.32278 2.00000 143 -7.30745 2.00000 144 -7.28548 2.00000 145 -7.27079 2.00000 146 -7.26129 2.00000 147 -7.25225 2.00000 148 -7.24011 2.00000 149 -7.23507 2.00000 150 -7.20289 2.00000 151 -7.18228 2.00000 152 -7.16526 2.00000 153 -7.15277 2.00000 154 -7.14329 2.00000 155 -7.13532 2.00000 156 -7.10438 2.00000 157 -7.09760 2.00000 158 -7.03977 2.00000 159 -7.03603 2.00000 160 -7.02062 2.00000 161 -7.00397 2.00000 162 -6.99939 2.00000 163 -6.98463 2.00000 164 -6.98011 2.00000 165 -6.97599 2.00000 166 -6.95329 2.00000 167 -6.94998 2.00000 168 -6.93392 2.00000 169 -6.93136 2.00000 170 -6.92664 2.00000 171 -6.92216 2.00000 172 -6.92045 2.00000 173 -6.91484 2.00000 174 -6.90438 2.00000 175 -6.88949 2.00000 176 -6.88847 2.00000 177 -6.88087 2.00000 178 -6.87456 2.00000 179 -6.87279 2.00000 180 -6.86556 2.00000 181 -6.85891 2.00000 182 -6.84997 2.00000 183 -6.84703 2.00000 184 -6.84104 2.00000 185 -6.83892 2.00000 186 -6.80198 2.00000 187 -6.78634 2.00000 188 -6.76251 2.00000 189 -6.74120 2.00000 190 -6.65523 2.00000 191 -6.63352 2.00000 192 -6.60747 2.00000 193 -6.58527 2.00000 194 -6.57831 2.00000 195 -6.56627 2.00000 196 -6.55741 2.00000 197 -6.54746 2.00000 198 -6.50816 2.00000 199 -6.46293 2.00000 200 -6.43982 2.00000 201 -6.35309 2.00000 202 -6.34686 2.00000 203 -6.34266 2.00000 204 -6.30114 2.00000 205 -5.93797 2.00000 206 -5.89933 2.00000 207 -5.73308 2.00000 208 -5.71715 2.00000 209 -5.70232 2.00000 210 -5.54753 2.00000 211 -5.16157 2.00000 212 -4.53338 2.00000 213 -4.41142 1.98950 214 -4.30653 0.01049 215 -4.23884 0.00001 216 -4.10728 0.00000 217 -4.01077 0.00000 218 -3.97332 0.00000 219 -3.77576 0.00000 220 -3.64899 0.00000 221 -3.60930 0.00000 222 -3.50913 0.00000 223 -2.97929 0.00000 224 -2.87971 0.00000 225 -2.37048 0.00000 226 -2.25124 0.00000 227 -2.12417 0.00000 228 -2.10245 0.00000 229 -1.87564 0.00000 230 -1.86158 0.00000 231 -1.55706 0.00000 232 -1.33065 0.00000 233 -1.08726 0.00000 234 -1.06685 0.00000 235 -0.51338 0.00000 236 -0.48664 0.00000 237 -0.27129 0.00000 238 -0.22208 0.00000 239 0.51596 0.00000 240 0.59398 0.00000 241 0.76950 0.00000 242 0.82633 0.00000 243 1.00809 0.00000 244 1.14314 0.00000 245 1.20063 0.00000 246 1.26115 0.00000 247 1.29803 0.00000 248 1.53009 0.00000 249 1.66116 0.00000 Total Charge: 0.000000 electrons Dipole Moment: [-0.26292467 -0.05183533 -0.04871562] Forces in eV/Ang: 0 Au -0.01086 0.03849 0.02913 1 Au 0.03869 0.03148 -0.00379 2 Au -0.01668 0.00172 0.01015 3 Au -0.01483 0.00270 -0.03404 4 Au -0.00113 -0.01211 -0.00096 5 Au -0.01236 -0.01538 0.01930 6 Au -0.00420 0.00228 -0.01755 7 Au -0.01042 -0.02423 0.00369 8 Au -0.01541 0.01435 -0.00566 9 Au -0.00818 0.00895 -0.02205 10 Au 0.03415 0.04982 0.01688 11 Au -0.00479 0.00410 0.01325 12 Au 0.01649 -0.00401 0.01416 13 Au -0.01276 -0.01560 -0.01696 14 Au 0.03370 -0.00382 -0.01949 15 Au -0.00983 0.00308 0.02727 16 Au -0.00517 -0.02062 0.00947 17 Au -0.01264 -0.01290 -0.00660 18 Au -0.00063 -0.03481 -0.01040 19 Au -0.02843 0.02400 -0.00432 20 Au 0.00962 0.01108 0.00941 21 Au 0.01436 -0.01046 0.03211 22 Au 0.05071 -0.01573 -0.01069 23 Au 0.00542 0.01522 0.00050 24 Au -0.02501 0.00312 -0.01368 25 Au -0.00196 0.00996 -0.00416 26 Au 0.00492 0.00429 0.00247 27 Au -0.02314 0.01654 -0.01375 28 Au 0.00309 0.01234 0.00515 29 Au -0.01549 -0.00147 -0.00759 30 Au -0.00816 0.01526 -0.00324 31 Au 0.00827 0.00184 0.03125 32 Au 0.00600 0.01072 0.02236 33 Au 0.02448 -0.02304 -0.01720 34 Au -0.00318 -0.02255 -0.00963 35 Au -0.00164 0.01221 -0.00085 36 Au 0.00737 -0.02522 -0.01385 37 Au 0.01689 0.02176 0.01421 38 C -0.45341 -0.18682 -0.12817 39 O 0.34824 0.14845 0.16353 Forces in eV/Ang: 0 Au -0.01086 0.03849 0.02913 1 Au 0.03869 0.03148 -0.00379 2 Au -0.01668 0.00172 0.01015 3 Au -0.01483 0.00270 -0.03404 4 Au -0.00113 -0.01211 -0.00096 5 Au -0.01236 -0.01538 0.01930 6 Au -0.00420 0.00228 -0.01755 7 Au -0.01042 -0.02423 0.00369 8 Au -0.01541 0.01435 -0.00566 9 Au -0.00818 0.00895 -0.02205 10 Au 0.03415 0.04982 0.01688 11 Au -0.00479 0.00410 0.01325 12 Au 0.01649 -0.00401 0.01416 13 Au -0.01276 -0.01560 -0.01696 14 Au 0.03370 -0.00382 -0.01949 15 Au -0.00983 0.00308 0.02727 16 Au -0.00517 -0.02062 0.00947 17 Au -0.01264 -0.01290 -0.00660 18 Au -0.00063 -0.03481 -0.01040 19 Au -0.02843 0.02400 -0.00432 20 Au 0.00962 0.01108 0.00941 21 Au 0.01436 -0.01046 0.03211 22 Au 0.05071 -0.01573 -0.01069 23 Au 0.00542 0.01522 0.00050 24 Au -0.02501 0.00312 -0.01368 25 Au -0.00196 0.00996 -0.00416 26 Au 0.00492 0.00429 0.00247 27 Au -0.02314 0.01654 -0.01375 28 Au 0.00309 0.01234 0.00515 29 Au -0.01549 -0.00147 -0.00759 30 Au -0.00816 0.01526 -0.00324 31 Au 0.00827 0.00184 0.03125 32 Au 0.00600 0.01072 0.02236 33 Au 0.02448 -0.02304 -0.01720 34 Au -0.00318 -0.02255 -0.00963 35 Au -0.00164 0.01221 -0.00085 36 Au 0.00737 -0.02522 -0.01385 37 Au 0.01689 0.02176 0.01421 38 C -0.45341 -0.18682 -0.12817 39 O 0.34824 0.14845 0.16353 Positions: 0 Au 11.0701 10.0455 10.0448 1 Au 7.0962 10.0220 10.0325 2 Au 8.9840 12.0246 10.0395 3 Au 9.1079 8.0248 10.0203 4 Au 8.9854 10.0328 12.0300 5 Au 9.1030 10.0262 8.0244 6 Au 8.9493 12.0472 14.0732 7 Au 9.1040 12.0704 5.9770 8 Au 9.0354 8.0037 14.0225 9 Au 9.1404 7.9926 5.9822 10 Au 13.1668 10.0156 12.1082 11 Au 13.1271 10.0367 8.0290 12 Au 5.0637 9.9901 12.0281 13 Au 5.1722 9.9876 8.0011 14 Au 11.0018 13.9858 10.0620 15 Au 11.1042 5.9984 10.0330 16 Au 6.9836 14.0867 9.9902 17 Au 7.1654 5.9591 10.0340 18 Au 8.9463 14.0733 12.0529 19 Au 9.0404 14.0160 8.0153 20 Au 9.1004 5.9743 12.0658 21 Au 9.1356 5.9811 7.9813 22 Au 11.0016 10.0465 13.9901 23 Au 11.1065 10.0425 6.0031 24 Au 6.9826 9.9922 14.0860 25 Au 7.1619 10.0356 5.9509 26 Au 13.1679 12.1170 10.0218 27 Au 13.1295 8.0205 10.0377 28 Au 5.0716 12.0276 9.9860 29 Au 5.1679 7.9971 9.9918 30 Au 11.1076 12.1655 12.1763 31 Au 11.2123 12.1348 7.9479 32 Au 11.2052 7.9455 12.1267 33 Au 11.2291 7.9282 7.9274 34 Au 6.8514 12.1801 12.1802 35 Au 6.8769 12.2286 7.7711 36 Au 6.8731 7.7739 12.2340 37 Au 6.9906 7.8259 7.8248 38 C 14.5608 11.6396 11.6287 39 O 15.4939 12.1529 12.1496 .------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | Au | | | Au Au Au | | | Au Au | | | Au C O | | | Au AuAu Au Au | | | AuAu Au Au Au | | | Au Au Au | | | Au | | | Au Au Au AuAu | | | AuAu Au Au Au | | | AuAu | | | Au Au Au | | | Au | | .--------------Au--------------------------------. | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / |/ / *------------------------------------------------* Unit Cell: Periodic Length Points Spacing ----------------------------------------- x-axis no 20.0000 112 0.1786 y-axis no 20.0000 112 0.1786 z-axis no 20.0000 112 0.1786 Using the PBE Exchange-Correlation Functional. Spin-Paired Calculation Au-setup: name : Gold id : b12133f335f6ca0d89c4b1ccaa844e9a Z : 79 valence: 11 core : 68 charge : 0.0 file : /home/camp/askhl/setups/Au.PBE.gz cutoffs: 1.32(comp), 2.33(filt), 2.81(core), lmax=2 valence states: energy radius 6s(1) -5.728 1.323 6p(0) -0.775 1.323 5d(10) -6.891 1.323 *s 21.484 1.323 *p 26.436 1.323 *d 20.321 1.323 C-setup: name : Carbon id : 4aa54d4b901d75f77cc0ea3eec22967b Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/camp/askhl/setups/C.PBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2) -13.751 0.635 2p(2) -5.284 0.635 *s 13.461 0.635 *p 21.927 0.635 *d 0.000 0.635 O-setup: name : Oxygen id : c7d727ddbf81696289a2bba6bb064aec Z : 8 valence: 6 core : 2 charge : 0.0 file : /home/camp/askhl/setups/O.PBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -23.961 0.741 2p(4) -9.029 0.741 *s 3.251 0.741 *p 18.182 0.741 *d 0.000 0.741 Total Charge: 0.000000 Fermi Temperature: 0.010000 Mode: lcao Eigen Solver: lcao (direct) Diagonalizer: Lapack Inverse Cholesky: Lapack Poisson Solver: GaussSeidel (Mehrstellen finite-difference stencil) Interpolation: 6th Order Reference Energy: -19633809.731714 Gamma Point Calculation Using Domain Decomposition: 2 x 2 x 1 1 k-point in the Irreducible Part of the Brillouin Zone (total: 1) Linear Mixing Parameter: 0.1 Pulay Mixing with 5 Old Densities Damping of Long Wave Oscillations: 100 Convergence Criteria: Total Energy Change per Atom: 0.001 eV / atom Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 250 Bands to Converge: Occupied States Only Number of Valence Electrons: 428 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 08:43:59 -79.07428 3 5 iter: 2 08:44:18 -3.4 -79.07602 3 2 iter: 3 08:44:36 -3.7 -79.07534 3 2 iter: 4 08:44:55 -3.9 -79.07281 2 2 iter: 5 08:45:13 -4.1 -79.07304 2 2 ------------------------------------ Converged After 5 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -19633809.73171) ------------------------- Kinetic: -484.60483 Potential: +461.25205 External: +0.00000 XC: -56.97188 Entropy (-ST): -0.00153 Local: +1.25239 ------------------------- Free Energy: -79.07381 Zero Kelvin: -79.07304 Fermi Level: -4.36235154822 Band Eigenvalues Occupancy 0 -27.92110 2.00000 1 -14.55206 2.00000 2 -12.93883 2.00000 3 -11.95524 2.00000 4 -11.74996 2.00000 5 -11.74224 2.00000 6 -11.59431 2.00000 7 -11.43316 2.00000 8 -11.02999 2.00000 9 -10.96985 2.00000 10 -10.93992 2.00000 11 -10.88771 2.00000 12 -10.82717 2.00000 13 -10.74326 2.00000 14 -10.71406 2.00000 15 -10.68894 2.00000 16 -10.66605 2.00000 17 -10.63066 2.00000 18 -10.62590 2.00000 19 -10.46222 2.00000 20 -10.44821 2.00000 21 -10.43394 2.00000 22 -10.31336 2.00000 23 -10.27460 2.00000 24 -10.26531 2.00000 25 -10.13952 2.00000 26 -10.12181 2.00000 27 -10.11662 2.00000 28 -10.05559 2.00000 29 -10.03520 2.00000 30 -10.00381 2.00000 31 -9.98829 2.00000 32 -9.94613 2.00000 33 -9.94127 2.00000 34 -9.92451 2.00000 35 -9.90441 2.00000 36 -9.89045 2.00000 37 -9.87879 2.00000 38 -9.87487 2.00000 39 -9.87001 2.00000 40 -9.85662 2.00000 41 -9.84686 2.00000 42 -9.83782 2.00000 43 -9.77558 2.00000 44 -9.74376 2.00000 45 -9.72278 2.00000 46 -9.64471 2.00000 47 -9.63270 2.00000 48 -9.50553 2.00000 49 -9.50417 2.00000 50 -9.48366 2.00000 51 -9.47436 2.00000 52 -9.46939 2.00000 53 -9.44137 2.00000 54 -9.35278 2.00000 55 -9.24713 2.00000 56 -9.23212 2.00000 57 -9.22725 2.00000 58 -9.20757 2.00000 59 -9.19169 2.00000 60 -9.17201 2.00000 61 -9.14519 2.00000 62 -9.13877 2.00000 63 -9.13470 2.00000 64 -9.12301 2.00000 65 -9.11252 2.00000 66 -9.09931 2.00000 67 -9.08278 2.00000 68 -9.07662 2.00000 69 -9.07078 2.00000 70 -9.03664 2.00000 71 -9.02654 2.00000 72 -8.99584 2.00000 73 -8.98599 2.00000 74 -8.98018 2.00000 75 -8.97171 2.00000 76 -8.93062 2.00000 77 -8.92943 2.00000 78 -8.87116 2.00000 79 -8.85524 2.00000 80 -8.83341 2.00000 81 -8.82234 2.00000 82 -8.73602 2.00000 83 -8.73134 2.00000 84 -8.70012 2.00000 85 -8.68175 2.00000 86 -8.66722 2.00000 87 -8.64882 2.00000 88 -8.63291 2.00000 89 -8.57364 2.00000 90 -8.56199 2.00000 91 -8.50339 2.00000 92 -8.49626 2.00000 93 -8.43407 2.00000 94 -8.43227 2.00000 95 -8.41015 2.00000 96 -8.39948 2.00000 97 -8.36632 2.00000 98 -8.35526 2.00000 99 -8.29698 2.00000 100 -8.29453 2.00000 101 -8.26220 2.00000 102 -8.25505 2.00000 103 -8.25416 2.00000 104 -8.24303 2.00000 105 -8.23505 2.00000 106 -8.22036 2.00000 107 -8.18004 2.00000 108 -8.17853 2.00000 109 -8.15542 2.00000 110 -8.12130 2.00000 111 -8.09957 2.00000 112 -8.08928 2.00000 113 -8.07816 2.00000 114 -8.07053 2.00000 115 -8.06408 2.00000 116 -8.04530 2.00000 117 -8.02874 2.00000 118 -8.02645 2.00000 119 -7.99151 2.00000 120 -7.96639 2.00000 121 -7.93734 2.00000 122 -7.93008 2.00000 123 -7.90934 2.00000 124 -7.90845 2.00000 125 -7.69187 2.00000 126 -7.63266 2.00000 127 -7.59248 2.00000 128 -7.58350 2.00000 129 -7.57552 2.00000 130 -7.55850 2.00000 131 -7.55229 2.00000 132 -7.53471 2.00000 133 -7.53102 2.00000 134 -7.49428 2.00000 135 -7.47695 2.00000 136 -7.45832 2.00000 137 -7.45655 2.00000 138 -7.42756 2.00000 139 -7.40157 2.00000 140 -7.39701 2.00000 141 -7.37164 2.00000 142 -7.32566 2.00000 143 -7.31042 2.00000 144 -7.28935 2.00000 145 -7.27508 2.00000 146 -7.26567 2.00000 147 -7.25462 2.00000 148 -7.24277 2.00000 149 -7.23935 2.00000 150 -7.20607 2.00000 151 -7.18443 2.00000 152 -7.16874 2.00000 153 -7.15565 2.00000 154 -7.14656 2.00000 155 -7.13886 2.00000 156 -7.10696 2.00000 157 -7.10128 2.00000 158 -7.04494 2.00000 159 -7.03857 2.00000 160 -7.02352 2.00000 161 -7.00765 2.00000 162 -7.00230 2.00000 163 -6.98669 2.00000 164 -6.98310 2.00000 165 -6.97855 2.00000 166 -6.95586 2.00000 167 -6.95327 2.00000 168 -6.93531 2.00000 169 -6.93477 2.00000 170 -6.92880 2.00000 171 -6.92460 2.00000 172 -6.92294 2.00000 173 -6.91758 2.00000 174 -6.90589 2.00000 175 -6.89176 2.00000 176 -6.89080 2.00000 177 -6.88327 2.00000 178 -6.87710 2.00000 179 -6.87461 2.00000 180 -6.86806 2.00000 181 -6.86196 2.00000 182 -6.85163 2.00000 183 -6.84972 2.00000 184 -6.84433 2.00000 185 -6.84203 2.00000 186 -6.80489 2.00000 187 -6.78859 2.00000 188 -6.76477 2.00000 189 -6.74310 2.00000 190 -6.65926 2.00000 191 -6.63645 2.00000 192 -6.61083 2.00000 193 -6.58877 2.00000 194 -6.58077 2.00000 195 -6.56961 2.00000 196 -6.56138 2.00000 197 -6.54771 2.00000 198 -6.51062 2.00000 199 -6.46525 2.00000 200 -6.44179 2.00000 201 -6.35568 2.00000 202 -6.35064 2.00000 203 -6.34620 2.00000 204 -6.30289 2.00000 205 -5.93831 2.00000 206 -5.90123 2.00000 207 -5.73507 2.00000 208 -5.72130 2.00000 209 -5.70569 2.00000 210 -5.54926 2.00000 211 -5.15452 2.00000 212 -4.54040 2.00000 213 -4.41297 1.98741 214 -4.31173 0.01258 215 -4.24155 0.00001 216 -4.10923 0.00000 217 -4.01640 0.00000 218 -3.97484 0.00000 219 -3.77596 0.00000 220 -3.65275 0.00000 221 -3.61096 0.00000 222 -3.50973 0.00000 223 -2.97444 0.00000 224 -2.88300 0.00000 225 -2.37410 0.00000 226 -2.25402 0.00000 227 -2.12616 0.00000 228 -2.11129 0.00000 229 -1.87731 0.00000 230 -1.86433 0.00000 231 -1.55843 0.00000 232 -1.32763 0.00000 233 -1.08753 0.00000 234 -1.06685 0.00000 235 -0.51904 0.00000 236 -0.49175 0.00000 237 -0.27395 0.00000 238 -0.22383 0.00000 239 0.51242 0.00000 240 0.58968 0.00000 241 0.76736 0.00000 242 0.82475 0.00000 243 1.00923 0.00000 244 1.14375 0.00000 245 1.19890 0.00000 246 1.25762 0.00000 247 1.29312 0.00000 248 1.52544 0.00000 249 1.66282 0.00000 Total Charge: 0.000000 electrons Dipole Moment: [-0.27919855 -0.05669228 -0.05356601] Forces in eV/Ang: 0 Au -0.01767 0.01985 0.01232 1 Au -0.02086 0.01109 -0.00536 2 Au 0.00270 0.01829 0.00406 3 Au 0.00224 0.00290 -0.02449 4 Au 0.01029 -0.00968 0.01039 5 Au 0.00751 -0.02080 0.00891 6 Au 0.00689 0.00779 -0.00841 7 Au 0.00224 -0.02110 0.01487 8 Au 0.00443 0.01524 -0.00201 9 Au 0.00170 0.00004 -0.00186 10 Au 0.03093 0.00654 -0.01556 11 Au -0.00119 0.01346 0.02125 12 Au 0.00670 -0.01275 -0.00415 13 Au -0.00962 0.00606 -0.00699 14 Au 0.00777 0.00067 -0.00673 15 Au -0.00631 0.01042 0.02294 16 Au -0.01183 -0.01257 0.00086 17 Au -0.01285 -0.01717 -0.00853 18 Au 0.01410 -0.02198 0.00027 19 Au -0.00947 0.01867 -0.00297 20 Au 0.01341 0.02753 -0.00558 21 Au 0.01878 0.00865 0.01218 22 Au 0.01366 -0.00184 0.00161 23 Au 0.00185 0.01314 0.00962 24 Au -0.01980 -0.00968 -0.00904 25 Au -0.00066 -0.00431 -0.00124 26 Au 0.00982 -0.02007 -0.02984 27 Au -0.01588 0.02047 0.00105 28 Au -0.00339 -0.00675 -0.00805 29 Au -0.01347 -0.00280 0.00126 30 Au -0.00717 0.01401 0.00015 31 Au 0.00009 0.00973 0.01117 32 Au 0.00097 -0.00659 0.02705 33 Au -0.00429 -0.01722 -0.01846 34 Au -0.00237 -0.00993 -0.00393 35 Au -0.01131 0.00720 -0.00502 36 Au -0.00599 -0.02014 -0.01126 37 Au 0.02719 0.01603 0.00772 38 C -0.01675 -0.07954 -0.02405 39 O 0.04691 -0.03570 -0.03089 Forces in eV/Ang: 0 Au -0.01767 0.01985 0.01232 1 Au -0.02086 0.01109 -0.00536 2 Au 0.00270 0.01829 0.00406 3 Au 0.00224 0.00290 -0.02449 4 Au 0.01029 -0.00968 0.01039 5 Au 0.00751 -0.02080 0.00891 6 Au 0.00689 0.00779 -0.00841 7 Au 0.00224 -0.02110 0.01487 8 Au 0.00443 0.01524 -0.00201 9 Au 0.00170 0.00004 -0.00186 10 Au 0.03093 0.00654 -0.01556 11 Au -0.00119 0.01346 0.02125 12 Au 0.00670 -0.01275 -0.00415 13 Au -0.00962 0.00606 -0.00699 14 Au 0.00777 0.00067 -0.00673 15 Au -0.00631 0.01042 0.02294 16 Au -0.01183 -0.01257 0.00086 17 Au -0.01285 -0.01717 -0.00853 18 Au 0.01410 -0.02198 0.00027 19 Au -0.00947 0.01867 -0.00297 20 Au 0.01341 0.02753 -0.00558 21 Au 0.01878 0.00865 0.01218 22 Au 0.01366 -0.00184 0.00161 23 Au 0.00185 0.01314 0.00962 24 Au -0.01980 -0.00968 -0.00904 25 Au -0.00066 -0.00431 -0.00124 26 Au 0.00982 -0.02007 -0.02984 27 Au -0.01588 0.02047 0.00105 28 Au -0.00339 -0.00675 -0.00805 29 Au -0.01347 -0.00280 0.00126 30 Au -0.00717 0.01401 0.00015 31 Au 0.00009 0.00973 0.01117 32 Au 0.00097 -0.00659 0.02705 33 Au -0.00429 -0.01722 -0.01846 34 Au -0.00237 -0.00993 -0.00393 35 Au -0.01131 0.00720 -0.00502 36 Au -0.00599 -0.02014 -0.01126 37 Au 0.02719 0.01603 0.00772 38 C -0.01675 -0.07954 -0.02405 39 O 0.04691 -0.03570 -0.03089 Positions: 0 Au 11.0681 10.0474 10.0466 1 Au 7.0932 10.0218 10.0335 2 Au 8.9826 12.0247 10.0398 3 Au 9.1051 8.0256 10.0197 4 Au 8.9848 10.0332 12.0300 5 Au 9.1008 10.0257 8.0250 6 Au 8.9488 12.0490 14.0728 7 Au 9.1032 12.0692 5.9784 8 Au 9.0327 8.0042 14.0233 9 Au 9.1397 7.9923 5.9819 10 Au 13.1668 10.0187 12.1089 11 Au 13.1252 10.0375 8.0289 12 Au 5.0622 9.9900 12.0270 13 Au 5.1694 9.9861 7.9998 14 Au 11.0042 13.9860 10.0625 15 Au 11.1039 5.9985 10.0339 16 Au 6.9809 14.0849 9.9898 17 Au 7.1634 5.9583 10.0333 18 Au 8.9468 14.0734 12.0503 19 Au 9.0379 14.0161 8.0186 20 Au 9.0995 5.9752 12.0653 21 Au 9.1349 5.9809 7.9821 22 Au 11.0009 10.0478 13.9913 23 Au 11.1053 10.0433 6.0036 24 Au 6.9830 9.9926 14.0836 25 Au 7.1596 10.0346 5.9510 26 Au 13.1695 12.1169 10.0236 27 Au 13.1263 8.0208 10.0387 28 Au 5.0688 12.0248 9.9850 29 Au 5.1646 7.9961 9.9906 30 Au 11.1071 12.1671 12.1783 31 Au 11.2123 12.1357 7.9486 32 Au 11.2048 7.9471 12.1296 33 Au 11.2289 7.9280 7.9268 34 Au 6.8492 12.1808 12.1792 35 Au 6.8761 12.2269 7.7712 36 Au 6.8717 7.7738 12.2318 37 Au 6.9909 7.8261 7.8253 38 C 14.5750 11.6289 11.6191 39 O 15.5217 12.1327 12.1292 .------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | Au | | | Au Au Au | | | Au Au | | | Au C O | | | Au AuAu Au Au | | | AAu Au Au Au | | | Au Au Au | | | Au | | | Au Au Au AuAu | | | AuAu Au Au Au | | | AuAu | | | Au Au Au | | | Au | | .--------------Au--------------------------------. | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / |/ / *------------------------------------------------* Unit Cell: Periodic Length Points Spacing ----------------------------------------- x-axis no 20.0000 112 0.1786 y-axis no 20.0000 112 0.1786 z-axis no 20.0000 112 0.1786 Using the PBE Exchange-Correlation Functional. Spin-Paired Calculation Au-setup: name : Gold id : b12133f335f6ca0d89c4b1ccaa844e9a Z : 79 valence: 11 core : 68 charge : 0.0 file : /home/camp/askhl/setups/Au.PBE.gz cutoffs: 1.32(comp), 2.33(filt), 2.81(core), lmax=2 valence states: energy radius 6s(1) -5.728 1.323 6p(0) -0.775 1.323 5d(10) -6.891 1.323 *s 21.484 1.323 *p 26.436 1.323 *d 20.321 1.323 C-setup: name : Carbon id : 4aa54d4b901d75f77cc0ea3eec22967b Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/camp/askhl/setups/C.PBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2) -13.751 0.635 2p(2) -5.284 0.635 *s 13.461 0.635 *p 21.927 0.635 *d 0.000 0.635 O-setup: name : Oxygen id : c7d727ddbf81696289a2bba6bb064aec Z : 8 valence: 6 core : 2 charge : 0.0 file : /home/camp/askhl/setups/O.PBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -23.961 0.741 2p(4) -9.029 0.741 *s 3.251 0.741 *p 18.182 0.741 *d 0.000 0.741 Total Charge: 0.000000 Fermi Temperature: 0.010000 Mode: lcao Eigen Solver: lcao (direct) Diagonalizer: Lapack Inverse Cholesky: Lapack Poisson Solver: GaussSeidel (Mehrstellen finite-difference stencil) Interpolation: 6th Order Reference Energy: -19633809.731714 Gamma Point Calculation Using Domain Decomposition: 2 x 2 x 1 1 k-point in the Irreducible Part of the Brillouin Zone (total: 1) Linear Mixing Parameter: 0.1 Pulay Mixing with 5 Old Densities Damping of Long Wave Oscillations: 100 Convergence Criteria: Total Energy Change per Atom: 0.001 eV / atom Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 250 Bands to Converge: Occupied States Only Number of Valence Electrons: 428 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 08:46:06 -79.07518 2 5 iter: 2 08:46:24 -3.5 -79.07513 2 2 iter: 3 08:46:43 -3.9 -79.07452 2 2 iter: 4 08:47:01 -4.0 -79.07443 2 2 ------------------------------------ Converged After 4 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -19633809.73171) ------------------------- Kinetic: -484.89906 Potential: +461.46486 External: +0.00000 XC: -56.88543 Entropy (-ST): -0.00177 Local: +1.24608 ------------------------- Free Energy: -79.07531 Zero Kelvin: -79.07443 Fermi Level: -4.36318190836 Band Eigenvalues Occupancy 0 -27.88831 2.00000 1 -14.55027 2.00000 2 -12.93749 2.00000 3 -11.94840 2.00000 4 -11.74823 2.00000 5 -11.73833 2.00000 6 -11.59206 2.00000 7 -11.41512 2.00000 8 -11.01054 2.00000 9 -10.96848 2.00000 10 -10.93760 2.00000 11 -10.88592 2.00000 12 -10.82525 2.00000 13 -10.74246 2.00000 14 -10.71207 2.00000 15 -10.68845 2.00000 16 -10.66681 2.00000 17 -10.62927 2.00000 18 -10.62393 2.00000 19 -10.46038 2.00000 20 -10.44685 2.00000 21 -10.43323 2.00000 22 -10.31107 2.00000 23 -10.27398 2.00000 24 -10.26461 2.00000 25 -10.13783 2.00000 26 -10.12144 2.00000 27 -10.11510 2.00000 28 -10.05400 2.00000 29 -10.03370 2.00000 30 -10.00317 2.00000 31 -9.98699 2.00000 32 -9.94543 2.00000 33 -9.94054 2.00000 34 -9.92353 2.00000 35 -9.90394 2.00000 36 -9.88978 2.00000 37 -9.87812 2.00000 38 -9.87528 2.00000 39 -9.86967 2.00000 40 -9.85591 2.00000 41 -9.84648 2.00000 42 -9.83725 2.00000 43 -9.77478 2.00000 44 -9.74298 2.00000 45 -9.72235 2.00000 46 -9.64395 2.00000 47 -9.63136 2.00000 48 -9.50461 2.00000 49 -9.50332 2.00000 50 -9.48282 2.00000 51 -9.47279 2.00000 52 -9.46765 2.00000 53 -9.44151 2.00000 54 -9.35407 2.00000 55 -9.24614 2.00000 56 -9.23180 2.00000 57 -9.22556 2.00000 58 -9.20625 2.00000 59 -9.19125 2.00000 60 -9.17123 2.00000 61 -9.14398 2.00000 62 -9.13778 2.00000 63 -9.13461 2.00000 64 -9.12245 2.00000 65 -9.11257 2.00000 66 -9.09881 2.00000 67 -9.08134 2.00000 68 -9.07631 2.00000 69 -9.07161 2.00000 70 -9.03548 2.00000 71 -9.02716 2.00000 72 -8.99631 2.00000 73 -8.98513 2.00000 74 -8.98023 2.00000 75 -8.97195 2.00000 76 -8.93025 2.00000 77 -8.92942 2.00000 78 -8.87089 2.00000 79 -8.85686 2.00000 80 -8.83433 2.00000 81 -8.82333 2.00000 82 -8.73523 2.00000 83 -8.72965 2.00000 84 -8.69969 2.00000 85 -8.68120 2.00000 86 -8.66935 2.00000 87 -8.64887 2.00000 88 -8.63370 2.00000 89 -8.57318 2.00000 90 -8.56107 2.00000 91 -8.50310 2.00000 92 -8.49576 2.00000 93 -8.43291 2.00000 94 -8.42992 2.00000 95 -8.40834 2.00000 96 -8.39890 2.00000 97 -8.36887 2.00000 98 -8.35389 2.00000 99 -8.29559 2.00000 100 -8.29354 2.00000 101 -8.26234 2.00000 102 -8.25495 2.00000 103 -8.25423 2.00000 104 -8.24262 2.00000 105 -8.23550 2.00000 106 -8.22137 2.00000 107 -8.18071 2.00000 108 -8.17880 2.00000 109 -8.15639 2.00000 110 -8.12089 2.00000 111 -8.09910 2.00000 112 -8.08988 2.00000 113 -8.07765 2.00000 114 -8.07087 2.00000 115 -8.06324 2.00000 116 -8.04550 2.00000 117 -8.02867 2.00000 118 -8.02709 2.00000 119 -7.99283 2.00000 120 -7.96719 2.00000 121 -7.93705 2.00000 122 -7.93060 2.00000 123 -7.91022 2.00000 124 -7.90876 2.00000 125 -7.69199 2.00000 126 -7.63190 2.00000 127 -7.59296 2.00000 128 -7.58338 2.00000 129 -7.57492 2.00000 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2.00000 178 -6.87711 2.00000 179 -6.87513 2.00000 180 -6.86879 2.00000 181 -6.86153 2.00000 182 -6.85283 2.00000 183 -6.85070 2.00000 184 -6.84539 2.00000 185 -6.84263 2.00000 186 -6.80595 2.00000 187 -6.78980 2.00000 188 -6.76623 2.00000 189 -6.74323 2.00000 190 -6.65904 2.00000 191 -6.63687 2.00000 192 -6.61166 2.00000 193 -6.59027 2.00000 194 -6.58124 2.00000 195 -6.57006 2.00000 196 -6.56117 2.00000 197 -6.54812 2.00000 198 -6.51056 2.00000 199 -6.46489 2.00000 200 -6.44206 2.00000 201 -6.35456 2.00000 202 -6.35066 2.00000 203 -6.34656 2.00000 204 -6.30369 2.00000 205 -5.93833 2.00000 206 -5.90253 2.00000 207 -5.73476 2.00000 208 -5.72172 2.00000 209 -5.70503 2.00000 210 -5.55003 2.00000 211 -5.15729 2.00000 212 -4.54065 2.00000 213 -4.41205 1.98503 214 -4.31430 0.01496 215 -4.24269 0.00001 216 -4.10935 0.00000 217 -4.01613 0.00000 218 -3.97515 0.00000 219 -3.77530 0.00000 220 -3.65327 0.00000 221 -3.61134 0.00000 222 -3.51186 0.00000 223 -2.97546 0.00000 224 -2.88810 0.00000 225 -2.37394 0.00000 226 -2.25552 0.00000 227 -2.12768 0.00000 228 -2.12212 0.00000 229 -1.87744 0.00000 230 -1.86475 0.00000 231 -1.55895 0.00000 232 -1.32925 0.00000 233 -1.08999 0.00000 234 -1.06768 0.00000 235 -0.51776 0.00000 236 -0.49345 0.00000 237 -0.27689 0.00000 238 -0.22535 0.00000 239 0.51249 0.00000 240 0.59008 0.00000 241 0.76421 0.00000 242 0.82317 0.00000 243 1.00773 0.00000 244 1.14288 0.00000 245 1.20069 0.00000 246 1.25666 0.00000 247 1.29495 0.00000 248 1.52329 0.00000 249 1.66010 0.00000 Total Charge: 0.000000 electrons Dipole Moment: [-0.28151799 -0.05732951 -0.05458552] Forces in eV/Ang: 0 Au -0.01112 0.01816 0.01020 1 Au -0.00369 0.01017 -0.01522 2 Au 0.00327 0.01067 0.00016 3 Au 0.01753 -0.00580 -0.01556 4 Au 0.00616 -0.01394 0.01009 5 Au 0.01053 -0.01661 0.00947 6 Au -0.00199 0.00905 -0.00904 7 Au -0.00061 -0.01507 0.02063 8 Au 0.00736 0.01034 -0.00819 9 Au 0.00459 0.00632 -0.00013 10 Au 0.01312 0.01334 -0.00619 11 Au -0.01628 0.01292 0.02590 12 Au 0.00377 -0.01486 0.00272 13 Au -0.00459 0.00048 -0.00668 14 Au 0.01555 -0.00960 -0.00625 15 Au -0.01680 0.01649 0.02355 16 Au -0.01897 -0.01448 0.00347 17 Au -0.01347 -0.01569 -0.00516 18 Au 0.00453 -0.02053 0.00481 19 Au -0.00225 0.01235 -0.01139 20 Au 0.01373 0.03424 -0.00635 21 Au 0.02479 0.00736 0.01635 22 Au 0.01394 -0.00211 -0.00467 23 Au -0.00227 0.00803 0.00892 24 Au -0.02235 -0.00655 -0.01069 25 Au 0.00235 -0.00195 -0.00318 26 Au -0.00565 -0.00714 -0.01811 27 Au -0.03357 0.02816 0.00186 28 Au -0.00517 0.00297 -0.00957 29 Au -0.00769 -0.00154 -0.00373 30 Au 0.01253 0.01401 -0.00774 31 Au -0.00361 0.00989 0.01756 32 Au -0.00513 -0.00992 0.01373 33 Au -0.01453 -0.01767 -0.01309 34 Au 0.00570 -0.01208 -0.00010 35 Au -0.01722 0.00640 -0.00424 36 Au -0.00176 -0.02138 -0.00687 37 Au 0.01668 0.01924 0.01218 38 C 0.08250 0.04193 0.07788 39 O -0.10944 -0.08073 -0.07424 Forces in eV/Ang: 0 Au -0.01112 0.01816 0.01020 1 Au -0.00369 0.01017 -0.01522 2 Au 0.00327 0.01067 0.00016 3 Au 0.01753 -0.00580 -0.01556 4 Au 0.00616 -0.01394 0.01009 5 Au 0.01053 -0.01661 0.00947 6 Au -0.00199 0.00905 -0.00904 7 Au -0.00061 -0.01507 0.02063 8 Au 0.00736 0.01034 -0.00819 9 Au 0.00459 0.00632 -0.00013 10 Au 0.01312 0.01334 -0.00619 11 Au -0.01628 0.01292 0.02590 12 Au 0.00377 -0.01486 0.00272 13 Au -0.00459 0.00048 -0.00668 14 Au 0.01555 -0.00960 -0.00625 15 Au -0.01680 0.01649 0.02355 16 Au -0.01897 -0.01448 0.00347 17 Au -0.01347 -0.01569 -0.00516 18 Au 0.00453 -0.02053 0.00481 19 Au -0.00225 0.01235 -0.01139 20 Au 0.01373 0.03424 -0.00635 21 Au 0.02479 0.00736 0.01635 22 Au 0.01394 -0.00211 -0.00467 23 Au -0.00227 0.00803 0.00892 24 Au -0.02235 -0.00655 -0.01069 25 Au 0.00235 -0.00195 -0.00318 26 Au -0.00565 -0.00714 -0.01811 27 Au -0.03357 0.02816 0.00186 28 Au -0.00517 0.00297 -0.00957 29 Au -0.00769 -0.00154 -0.00373 30 Au 0.01253 0.01401 -0.00774 31 Au -0.00361 0.00989 0.01756 32 Au -0.00513 -0.00992 0.01373 33 Au -0.01453 -0.01767 -0.01309 34 Au 0.00570 -0.01208 -0.00010 35 Au -0.01722 0.00640 -0.00424 36 Au -0.00176 -0.02138 -0.00687 37 Au 0.01668 0.01924 0.01218 38 C 0.08250 0.04193 0.07788 39 O -0.10944 -0.08073 -0.07424 Positions: 0 Au 11.0674 10.0466 10.0458 1 Au 7.0925 10.0234 10.0341 2 Au 8.9837 12.0255 10.0392 3 Au 9.1049 8.0264 10.0192 4 Au 8.9863 10.0322 12.0302 5 Au 9.1018 10.0254 8.0253 6 Au 8.9513 12.0477 14.0735 7 Au 9.1042 12.0672 5.9798 8 Au 9.0348 8.0051 14.0243 9 Au 9.1403 7.9930 5.9814 10 Au 13.1686 10.0172 12.1051 11 Au 13.1251 10.0370 8.0289 12 Au 5.0627 9.9899 12.0272 13 Au 5.1688 9.9872 8.0001 14 Au 11.0054 13.9869 10.0622 15 Au 11.1046 5.9986 10.0350 16 Au 6.9819 14.0849 9.9900 17 Au 7.1628 5.9574 10.0325 18 Au 8.9495 14.0719 12.0513 19 Au 9.0388 14.0169 8.0179 20 Au 9.1006 5.9788 12.0639 21 Au 9.1365 5.9812 7.9831 22 Au 11.0042 10.0478 13.9902 23 Au 11.1063 10.0441 6.0038 24 Au 6.9836 9.9911 14.0835 25 Au 7.1596 10.0338 5.9517 26 Au 13.1693 12.1139 10.0213 27 Au 13.1253 8.0196 10.0368 28 Au 5.0686 12.0252 9.9851 29 Au 5.1645 7.9961 9.9905 30 Au 11.1098 12.1672 12.1775 31 Au 11.2140 12.1370 7.9477 32 Au 11.2077 7.9458 12.1313 33 Au 11.2290 7.9260 7.9243 34 Au 6.8509 12.1802 12.1792 35 Au 6.8760 12.2279 7.7707 36 Au 6.8715 7.7727 12.2319 37 Au 6.9931 7.8283 7.8270 38 C 14.5782 11.6267 11.6182 39 O 15.5260 12.1288 12.1253 .------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | Au | | | Au Au Au | | | Au Au | | | Au O | | | Au AuAu Au Au C | | | AAu Au Au Au | | | Au Au Au | | | Au | | | Au Au Au AuAu | | | AuAu Au Au Au | | | AuAu | | | Au Au Au | | | Au | | .--------------Au--------------------------------. | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / |/ / *------------------------------------------------* Unit Cell: Periodic Length Points Spacing ----------------------------------------- x-axis no 20.0000 112 0.1786 y-axis no 20.0000 112 0.1786 z-axis no 20.0000 112 0.1786 Using the PBE Exchange-Correlation Functional. Spin-Paired Calculation Au-setup: name : Gold id : b12133f335f6ca0d89c4b1ccaa844e9a Z : 79 valence: 11 core : 68 charge : 0.0 file : /home/camp/askhl/setups/Au.PBE.gz cutoffs: 1.32(comp), 2.33(filt), 2.81(core), lmax=2 valence states: energy radius 6s(1) -5.728 1.323 6p(0) -0.775 1.323 5d(10) -6.891 1.323 *s 21.484 1.323 *p 26.436 1.323 *d 20.321 1.323 C-setup: name : Carbon id : 4aa54d4b901d75f77cc0ea3eec22967b Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/camp/askhl/setups/C.PBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2) -13.751 0.635 2p(2) -5.284 0.635 *s 13.461 0.635 *p 21.927 0.635 *d 0.000 0.635 O-setup: name : Oxygen id : c7d727ddbf81696289a2bba6bb064aec Z : 8 valence: 6 core : 2 charge : 0.0 file : /home/camp/askhl/setups/O.PBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -23.961 0.741 2p(4) -9.029 0.741 *s 3.251 0.741 *p 18.182 0.741 *d 0.000 0.741 Total Charge: 0.000000 Fermi Temperature: 0.010000 Mode: lcao Eigen Solver: lcao (direct) Diagonalizer: Lapack Inverse Cholesky: Lapack Poisson Solver: GaussSeidel (Mehrstellen finite-difference stencil) Interpolation: 6th Order Reference Energy: -19633809.731714 Gamma Point Calculation Using Domain Decomposition: 2 x 2 x 1 1 k-point in the Irreducible Part of the Brillouin Zone (total: 1) Linear Mixing Parameter: 0.1 Pulay Mixing with 5 Old Densities Damping of Long Wave Oscillations: 100 Convergence Criteria: Total Energy Change per Atom: 0.001 eV / atom Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 250 Bands to Converge: Occupied States Only Number of Valence Electrons: 428 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 08:47:52 -79.07734 3 4 iter: 2 08:48:12 -3.5 -79.07501 3 3 iter: 3 08:48:31 -4.1 -79.07490 2 2 ------------------------------------ Converged After 3 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -19633809.73171) ------------------------- Kinetic: -484.41617 Potential: +460.99514 External: +0.00000 XC: -56.91919 Entropy (-ST): -0.00187 Local: +1.26625 ------------------------- Free Energy: -79.07583 Zero Kelvin: -79.07490 Fermi Level: -4.36369506819 Band Eigenvalues Occupancy 0 -27.90391 2.00000 1 -14.54749 2.00000 2 -12.93850 2.00000 3 -11.95253 2.00000 4 -11.74932 2.00000 5 -11.73910 2.00000 6 -11.59393 2.00000 7 -11.41829 2.00000 8 -11.01673 2.00000 9 -10.97005 2.00000 10 -10.93830 2.00000 11 -10.88770 2.00000 12 -10.82555 2.00000 13 -10.74290 2.00000 14 -10.71285 2.00000 15 -10.69148 2.00000 16 -10.66712 2.00000 17 -10.63189 2.00000 18 -10.62580 2.00000 19 -10.46204 2.00000 20 -10.44781 2.00000 21 -10.43433 2.00000 22 -10.31174 2.00000 23 -10.27533 2.00000 24 -10.26614 2.00000 25 -10.13964 2.00000 26 -10.12264 2.00000 27 -10.11605 2.00000 28 -10.05509 2.00000 29 -10.03522 2.00000 30 -10.00506 2.00000 31 -9.98943 2.00000 32 -9.94699 2.00000 33 -9.94200 2.00000 34 -9.92559 2.00000 35 -9.90554 2.00000 36 -9.89130 2.00000 37 -9.87912 2.00000 38 -9.87735 2.00000 39 -9.87167 2.00000 40 -9.85711 2.00000 41 -9.84769 2.00000 42 -9.83853 2.00000 43 -9.77659 2.00000 44 -9.74404 2.00000 45 -9.72333 2.00000 46 -9.64548 2.00000 47 -9.63440 2.00000 48 -9.50562 2.00000 49 -9.50529 2.00000 50 -9.48412 2.00000 51 -9.47476 2.00000 52 -9.47038 2.00000 53 -9.44319 2.00000 54 -9.35619 2.00000 55 -9.24768 2.00000 56 -9.23355 2.00000 57 -9.22779 2.00000 58 -9.20784 2.00000 59 -9.19254 2.00000 60 -9.17337 2.00000 61 -9.14486 2.00000 62 -9.13907 2.00000 63 -9.13496 2.00000 64 -9.12545 2.00000 65 -9.11375 2.00000 66 -9.10076 2.00000 67 -9.08373 2.00000 68 -9.07862 2.00000 69 -9.07259 2.00000 70 -9.03644 2.00000 71 -9.02775 2.00000 72 -8.99926 2.00000 73 -8.98661 2.00000 74 -8.98130 2.00000 75 -8.97377 2.00000 76 -8.93162 2.00000 77 -8.93028 2.00000 78 -8.87157 2.00000 79 -8.85780 2.00000 80 -8.83620 2.00000 81 -8.82482 2.00000 82 -8.73746 2.00000 83 -8.73069 2.00000 84 -8.70167 2.00000 85 -8.68255 2.00000 86 -8.67141 2.00000 87 -8.65040 2.00000 88 -8.63524 2.00000 89 -8.57407 2.00000 90 -8.56218 2.00000 91 -8.50399 2.00000 92 -8.49675 2.00000 93 -8.43366 2.00000 94 -8.43096 2.00000 95 -8.40841 2.00000 96 -8.39914 2.00000 97 -8.37037 2.00000 98 -8.35394 2.00000 99 -8.29627 2.00000 100 -8.29324 2.00000 101 -8.26285 2.00000 102 -8.25590 2.00000 103 -8.25498 2.00000 104 -8.24318 2.00000 105 -8.23666 2.00000 106 -8.22240 2.00000 107 -8.18191 2.00000 108 -8.18044 2.00000 109 -8.15652 2.00000 110 -8.12285 2.00000 111 -8.10113 2.00000 112 -8.09114 2.00000 113 -8.07810 2.00000 114 -8.07121 2.00000 115 -8.06410 2.00000 116 -8.04751 2.00000 117 -8.02983 2.00000 118 -8.02825 2.00000 119 -7.99542 2.00000 120 -7.96785 2.00000 121 -7.93849 2.00000 122 -7.93271 2.00000 123 -7.91169 2.00000 124 -7.91079 2.00000 125 -7.69245 2.00000 126 -7.63254 2.00000 127 -7.59478 2.00000 128 -7.58436 2.00000 129 -7.57671 2.00000 130 -7.55872 2.00000 131 -7.55358 2.00000 132 -7.53533 2.00000 133 -7.53122 2.00000 134 -7.49614 2.00000 135 -7.47911 2.00000 136 -7.45995 2.00000 137 -7.45704 2.00000 138 -7.42870 2.00000 139 -7.40301 2.00000 140 -7.39929 2.00000 141 -7.37654 2.00000 142 -7.32704 2.00000 143 -7.31168 2.00000 144 -7.28880 2.00000 145 -7.27586 2.00000 146 -7.26614 2.00000 147 -7.25514 2.00000 148 -7.24403 2.00000 149 -7.23956 2.00000 150 -7.20858 2.00000 151 -7.18569 2.00000 152 -7.16942 2.00000 153 -7.15661 2.00000 154 -7.14859 2.00000 155 -7.13983 2.00000 156 -7.10811 2.00000 157 -7.10149 2.00000 158 -7.04615 2.00000 159 -7.04089 2.00000 160 -7.02376 2.00000 161 -7.00926 2.00000 162 -7.00375 2.00000 163 -6.98700 2.00000 164 -6.98388 2.00000 165 -6.97935 2.00000 166 -6.95689 2.00000 167 -6.95500 2.00000 168 -6.93622 2.00000 169 -6.93553 2.00000 170 -6.93014 2.00000 171 -6.92575 2.00000 172 -6.92426 2.00000 173 -6.91963 2.00000 174 -6.90805 2.00000 175 -6.89422 2.00000 176 -6.89297 2.00000 177 -6.88506 2.00000 178 -6.87820 2.00000 179 -6.87667 2.00000 180 -6.87003 2.00000 181 -6.86260 2.00000 182 -6.85372 2.00000 183 -6.85181 2.00000 184 -6.84585 2.00000 185 -6.84376 2.00000 186 -6.80678 2.00000 187 -6.79192 2.00000 188 -6.76704 2.00000 189 -6.74449 2.00000 190 -6.65943 2.00000 191 -6.63710 2.00000 192 -6.61298 2.00000 193 -6.59071 2.00000 194 -6.58264 2.00000 195 -6.57106 2.00000 196 -6.56195 2.00000 197 -6.55035 2.00000 198 -6.51064 2.00000 199 -6.46591 2.00000 200 -6.44349 2.00000 201 -6.35556 2.00000 202 -6.35213 2.00000 203 -6.34774 2.00000 204 -6.30574 2.00000 205 -5.93931 2.00000 206 -5.90391 2.00000 207 -5.73552 2.00000 208 -5.72297 2.00000 209 -5.70591 2.00000 210 -5.55180 2.00000 211 -5.16051 2.00000 212 -4.53852 2.00000 213 -4.41190 1.98400 214 -4.31549 0.01599 215 -4.24404 0.00001 216 -4.10980 0.00000 217 -4.01628 0.00000 218 -3.97546 0.00000 219 -3.77644 0.00000 220 -3.65403 0.00000 221 -3.61259 0.00000 222 -3.51306 0.00000 223 -2.97619 0.00000 224 -2.88796 0.00000 225 -2.37448 0.00000 226 -2.25597 0.00000 227 -2.12667 0.00000 228 -2.11927 0.00000 229 -1.87785 0.00000 230 -1.86421 0.00000 231 -1.56040 0.00000 232 -1.32939 0.00000 233 -1.09005 0.00000 234 -1.07003 0.00000 235 -0.51798 0.00000 236 -0.49439 0.00000 237 -0.27727 0.00000 238 -0.22490 0.00000 239 0.51150 0.00000 240 0.59016 0.00000 241 0.76245 0.00000 242 0.82042 0.00000 243 1.00660 0.00000 244 1.14180 0.00000 245 1.19961 0.00000 246 1.25515 0.00000 247 1.29592 0.00000 248 1.52349 0.00000 249 1.65838 0.00000 Total Charge: 0.000000 electrons Dipole Moment: [-0.28845744 -0.05986685 -0.05746422] Forces in eV/Ang: 0 Au -0.00344 0.01667 0.01167 1 Au 0.00835 0.00838 -0.01331 2 Au 0.00611 0.01177 0.00903 3 Au 0.01933 -0.00881 -0.01391 4 Au 0.00646 -0.00040 0.01138 5 Au 0.01221 -0.01277 0.01007 6 Au -0.00598 0.00547 -0.01472 7 Au -0.00539 -0.00552 0.01558 8 Au 0.00206 0.01719 -0.00557 9 Au 0.00090 0.00115 0.00057 10 Au 0.02511 -0.00615 -0.00650 11 Au 0.00875 0.00720 0.02066 12 Au 0.00048 -0.01343 0.00692 13 Au -0.00432 0.00079 -0.00568 14 Au 0.00105 -0.00956 -0.01024 15 Au -0.01258 0.02046 0.01526 16 Au -0.01499 -0.00336 0.00818 17 Au -0.01013 -0.01528 -0.00579 18 Au -0.00095 -0.01765 0.00273 19 Au -0.00448 0.01594 -0.00516 20 Au 0.00425 0.02363 -0.00010 21 Au 0.01329 0.00758 0.00942 22 Au 0.00584 -0.00522 -0.00004 23 Au 0.00474 0.00282 0.00953 24 Au -0.02261 0.00067 -0.00081 25 Au 0.00095 0.00007 -0.00834 26 Au 0.00429 -0.01059 -0.03396 27 Au 0.00072 0.02803 0.00373 28 Au -0.00229 0.00869 -0.00417 29 Au -0.00480 0.00049 0.00155 30 Au -0.01485 0.00955 -0.00570 31 Au 0.00095 0.01212 0.02034 32 Au 0.00321 0.00122 0.01442 33 Au -0.00408 -0.01001 -0.00775 34 Au 0.00673 -0.00845 0.00424 35 Au -0.01502 0.01154 0.00040 36 Au -0.00034 -0.01453 0.00127 37 Au 0.01855 0.01088 0.00923 38 C 0.07953 0.02276 0.07205 39 O -0.05873 -0.05925 -0.05030 Forces in eV/Ang: 0 Au -0.00344 0.01667 0.01167 1 Au 0.00835 0.00838 -0.01331 2 Au 0.00611 0.01177 0.00903 3 Au 0.01933 -0.00881 -0.01391 4 Au 0.00646 -0.00040 0.01138 5 Au 0.01221 -0.01277 0.01007 6 Au -0.00598 0.00547 -0.01472 7 Au -0.00539 -0.00552 0.01558 8 Au 0.00206 0.01719 -0.00557 9 Au 0.00090 0.00115 0.00057 10 Au 0.02511 -0.00615 -0.00650 11 Au 0.00875 0.00720 0.02066 12 Au 0.00048 -0.01343 0.00692 13 Au -0.00432 0.00079 -0.00568 14 Au 0.00105 -0.00956 -0.01024 15 Au -0.01258 0.02046 0.01526 16 Au -0.01499 -0.00336 0.00818 17 Au -0.01013 -0.01528 -0.00579 18 Au -0.00095 -0.01765 0.00273 19 Au -0.00448 0.01594 -0.00516 20 Au 0.00425 0.02363 -0.00010 21 Au 0.01329 0.00758 0.00942 22 Au 0.00584 -0.00522 -0.00004 23 Au 0.00474 0.00282 0.00953 24 Au -0.02261 0.00067 -0.00081 25 Au 0.00095 0.00007 -0.00834 26 Au 0.00429 -0.01059 -0.03396 27 Au 0.00072 0.02803 0.00373 28 Au -0.00229 0.00869 -0.00417 29 Au -0.00480 0.00049 0.00155 30 Au -0.01485 0.00955 -0.00570 31 Au 0.00095 0.01212 0.02034 32 Au 0.00321 0.00122 0.01442 33 Au -0.00408 -0.01001 -0.00775 34 Au 0.00673 -0.00845 0.00424 35 Au -0.01502 0.01154 0.00040 36 Au -0.00034 -0.01453 0.00127 37 Au 0.01855 0.01088 0.00923 38 C 0.07953 0.02276 0.07205 39 O -0.05873 -0.05925 -0.05030 Positions: 0 Au 11.0546 10.0427 10.0425 1 Au 7.0825 10.0430 10.0406 2 Au 8.9829 12.0391 10.0347 3 Au 9.1030 8.0375 10.0144 4 Au 8.9911 10.0222 12.0367 5 Au 9.1144 10.0249 8.0307 6 Au 8.9662 12.0375 14.0851 7 Au 9.1193 12.0502 6.0016 8 Au 9.0545 8.0196 14.0395 9 Au 9.1561 8.0040 5.9769 10 Au 13.1842 10.0024 12.0715 11 Au 13.1308 10.0317 8.0301 12 Au 5.0676 9.9863 12.0293 13 Au 5.1702 9.9979 8.0011 14 Au 11.0103 13.9964 10.0623 15 Au 11.1140 6.0060 10.0527 16 Au 6.9826 14.0928 9.9941 17 Au 7.1588 5.9410 10.0269 18 Au 8.9674 14.0589 12.0638 19 Au 9.0435 14.0314 8.0136 20 Au 9.1104 6.0160 12.0530 21 Au 9.1613 5.9856 8.0007 22 Au 11.0323 10.0532 13.9761 23 Au 11.1217 10.0612 6.0121 24 Au 6.9811 9.9745 14.0904 25 Au 7.1656 10.0275 5.9552 26 Au 13.1648 12.0841 9.9950 27 Au 13.1170 8.0096 10.0184 28 Au 5.0658 12.0285 9.9834 29 Au 5.1711 7.9940 9.9880 30 Au 11.1286 12.1700 12.1713 31 Au 11.2327 12.1553 7.9435 32 Au 11.2382 7.9350 12.1548 33 Au 11.2343 7.9094 7.9011 34 Au 6.8551 12.1787 12.1859 35 Au 6.8713 12.2441 7.7626 36 Au 6.8653 7.7565 12.2362 37 Au 7.0236 7.8490 7.8425 38 C 14.6100 11.6043 11.6089 39 O 15.5512 12.1070 12.1031 .------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | Au | | | Au Au Au | | | Au Au | | | Au O | | | Au AuAu Au Au C | | | AAu Au Au Au | | | Au Au Au | | | Au | | | Au Au Au AuAu | | | AuAu Au Au Au | | | Au AuAu | | | Au Au | | | Au | | .--------------Au--------------------------------. | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / |/ / *------------------------------------------------* Unit Cell: Periodic Length Points Spacing ----------------------------------------- x-axis no 20.0000 112 0.1786 y-axis no 20.0000 112 0.1786 z-axis no 20.0000 112 0.1786 Using the PBE Exchange-Correlation Functional. Spin-Paired Calculation Au-setup: name : Gold id : b12133f335f6ca0d89c4b1ccaa844e9a Z : 79 valence: 11 core : 68 charge : 0.0 file : /home/camp/askhl/setups/Au.PBE.gz cutoffs: 1.32(comp), 2.33(filt), 2.81(core), lmax=2 valence states: energy radius 6s(1) -5.728 1.323 6p(0) -0.775 1.323 5d(10) -6.891 1.323 *s 21.484 1.323 *p 26.436 1.323 *d 20.321 1.323 C-setup: name : Carbon id : 4aa54d4b901d75f77cc0ea3eec22967b Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/camp/askhl/setups/C.PBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2) -13.751 0.635 2p(2) -5.284 0.635 *s 13.461 0.635 *p 21.927 0.635 *d 0.000 0.635 O-setup: name : Oxygen id : c7d727ddbf81696289a2bba6bb064aec Z : 8 valence: 6 core : 2 charge : 0.0 file : /home/camp/askhl/setups/O.PBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -23.961 0.741 2p(4) -9.029 0.741 *s 3.251 0.741 *p 18.182 0.741 *d 0.000 0.741 Total Charge: 0.000000 Fermi Temperature: 0.010000 Mode: lcao Eigen Solver: lcao (direct) Diagonalizer: Lapack Inverse Cholesky: Lapack Poisson Solver: GaussSeidel (Mehrstellen finite-difference stencil) Interpolation: 6th Order Reference Energy: -19633809.731714 Gamma Point Calculation Using Domain Decomposition: 2 x 2 x 1 1 k-point in the Irreducible Part of the Brillouin Zone (total: 1) Linear Mixing Parameter: 0.1 Pulay Mixing with 5 Old Densities Damping of Long Wave Oscillations: 100 Convergence Criteria: Total Energy Change per Atom: 0.001 eV / atom Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 250 Bands to Converge: Occupied States Only Number of Valence Electrons: 428 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 08:49:24 -79.06790 3 5 iter: 2 08:49:44 -3.0 -79.05425 3 3 iter: 3 08:50:03 -3.2 -79.05151 3 3 iter: 4 08:50:23 -3.4 -79.05191 2 3 iter: 5 08:50:42 -3.6 -79.05161 2 2 iter: 6 08:51:00 -3.9 -79.05133 2 2 iter: 7 08:51:19 -4.1 -79.05170 2 2 ------------------------------------ Converged After 7 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -19633809.73171) ------------------------- Kinetic: -484.47541 Potential: +461.05947 External: +0.00000 XC: -56.92741 Entropy (-ST): -0.00157 Local: +1.29244 ------------------------- Free Energy: -79.05248 Zero Kelvin: -79.05170 Fermi Level: -4.3528809191 Band Eigenvalues Occupancy 0 -28.14612 2.00000 1 -14.51841 2.00000 2 -12.91632 2.00000 3 -12.00229 2.00000 4 -11.73758 2.00000 5 -11.72548 2.00000 6 -11.58445 2.00000 7 -11.48070 2.00000 8 -11.14011 2.00000 9 -10.95499 2.00000 10 -10.91991 2.00000 11 -10.87598 2.00000 12 -10.79568 2.00000 13 -10.72439 2.00000 14 -10.69499 2.00000 15 -10.69070 2.00000 16 -10.64062 2.00000 17 -10.63109 2.00000 18 -10.62814 2.00000 19 -10.45200 2.00000 20 -10.42813 2.00000 21 -10.41196 2.00000 22 -10.30051 2.00000 23 -10.26858 2.00000 24 -10.25419 2.00000 25 -10.12979 2.00000 26 -10.10702 2.00000 27 -10.10147 2.00000 28 -10.04890 2.00000 29 -10.02667 2.00000 30 -10.00328 2.00000 31 -9.99399 2.00000 32 -9.93702 2.00000 33 -9.92928 2.00000 34 -9.91655 2.00000 35 -9.90201 2.00000 36 -9.87949 2.00000 37 -9.87680 2.00000 38 -9.86372 2.00000 39 -9.86129 2.00000 40 -9.85096 2.00000 41 -9.83701 2.00000 42 -9.82472 2.00000 43 -9.76963 2.00000 44 -9.73380 2.00000 45 -9.70949 2.00000 46 -9.64345 2.00000 47 -9.63808 2.00000 48 -9.50224 2.00000 49 -9.49175 2.00000 50 -9.48173 2.00000 51 -9.47797 2.00000 52 -9.46673 2.00000 53 -9.44549 2.00000 54 -9.36281 2.00000 55 -9.24459 2.00000 56 -9.23205 2.00000 57 -9.22915 2.00000 58 -9.20272 2.00000 59 -9.18358 2.00000 60 -9.18174 2.00000 61 -9.13720 2.00000 62 -9.13421 2.00000 63 -9.12502 2.00000 64 -9.12013 2.00000 65 -9.10380 2.00000 66 -9.09882 2.00000 67 -9.09535 2.00000 68 -9.07637 2.00000 69 -9.06581 2.00000 70 -9.02759 2.00000 71 -9.01878 2.00000 72 -9.00909 2.00000 73 -8.97817 2.00000 74 -8.97368 2.00000 75 -8.96849 2.00000 76 -8.92157 2.00000 77 -8.91867 2.00000 78 -8.86486 2.00000 79 -8.85218 2.00000 80 -8.83003 2.00000 81 -8.82446 2.00000 82 -8.73471 2.00000 83 -8.72530 2.00000 84 -8.70421 2.00000 85 -8.67561 2.00000 86 -8.66452 2.00000 87 -8.64261 2.00000 88 -8.62756 2.00000 89 -8.56360 2.00000 90 -8.54909 2.00000 91 -8.49586 2.00000 92 -8.49440 2.00000 93 -8.43308 2.00000 94 -8.42024 2.00000 95 -8.38844 2.00000 96 -8.38328 2.00000 97 -8.36628 2.00000 98 -8.33608 2.00000 99 -8.27923 2.00000 100 -8.26947 2.00000 101 -8.26326 2.00000 102 -8.24872 2.00000 103 -8.23871 2.00000 104 -8.23053 2.00000 105 -8.22526 2.00000 106 -8.21780 2.00000 107 -8.17262 2.00000 108 -8.16425 2.00000 109 -8.13864 2.00000 110 -8.12567 2.00000 111 -8.10746 2.00000 112 -8.08540 2.00000 113 -8.06480 2.00000 114 -8.05643 2.00000 115 -8.04730 2.00000 116 -8.03666 2.00000 117 -8.02290 2.00000 118 -8.01625 2.00000 119 -7.99766 2.00000 120 -7.95133 2.00000 121 -7.93084 2.00000 122 -7.92761 2.00000 123 -7.90361 2.00000 124 -7.88570 2.00000 125 -7.68354 2.00000 126 -7.61562 2.00000 127 -7.58839 2.00000 128 -7.57763 2.00000 129 -7.56918 2.00000 130 -7.54736 2.00000 131 -7.54505 2.00000 132 -7.52840 2.00000 133 -7.51587 2.00000 134 -7.49219 2.00000 135 -7.48025 2.00000 136 -7.45445 2.00000 137 -7.44219 2.00000 138 -7.41905 2.00000 139 -7.39824 2.00000 140 -7.39053 2.00000 141 -7.37774 2.00000 142 -7.32011 2.00000 143 -7.30938 2.00000 144 -7.27421 2.00000 145 -7.26304 2.00000 146 -7.25303 2.00000 147 -7.24676 2.00000 148 -7.23789 2.00000 149 -7.22408 2.00000 150 -7.21277 2.00000 151 -7.18084 2.00000 152 -7.15782 2.00000 153 -7.15562 2.00000 154 -7.14760 2.00000 155 -7.12707 2.00000 156 -7.09698 2.00000 157 -7.08981 2.00000 158 -7.04104 2.00000 159 -7.03749 2.00000 160 -7.01184 2.00000 161 -7.00611 2.00000 162 -6.99976 2.00000 163 -6.98049 2.00000 164 -6.97724 2.00000 165 -6.97202 2.00000 166 -6.95336 2.00000 167 -6.95134 2.00000 168 -6.93142 2.00000 169 -6.92739 2.00000 170 -6.92579 2.00000 171 -6.92456 2.00000 172 -6.91694 2.00000 173 -6.91552 2.00000 174 -6.90474 2.00000 175 -6.89856 2.00000 176 -6.89205 2.00000 177 -6.88266 2.00000 178 -6.87775 2.00000 179 -6.87441 2.00000 180 -6.86689 2.00000 181 -6.85732 2.00000 182 -6.85280 2.00000 183 -6.84673 2.00000 184 -6.83931 2.00000 185 -6.83697 2.00000 186 -6.80096 2.00000 187 -6.79695 2.00000 188 -6.76799 2.00000 189 -6.74253 2.00000 190 -6.64968 2.00000 191 -6.62665 2.00000 192 -6.61099 2.00000 193 -6.58435 2.00000 194 -6.57459 2.00000 195 -6.56402 2.00000 196 -6.55502 2.00000 197 -6.55391 2.00000 198 -6.49658 2.00000 199 -6.45935 2.00000 200 -6.44260 2.00000 201 -6.34521 2.00000 202 -6.34119 2.00000 203 -6.33793 2.00000 204 -6.30675 2.00000 205 -5.93848 2.00000 206 -5.90674 2.00000 207 -5.72857 2.00000 208 -5.71606 2.00000 209 -5.70228 2.00000 210 -5.55994 2.00000 211 -5.17703 2.00000 212 -4.51066 2.00000 213 -4.40314 1.98696 214 -4.30260 0.01302 215 -4.23951 0.00002 216 -4.10455 0.00000 217 -4.00830 0.00000 218 -3.96795 0.00000 219 -3.78039 0.00000 220 -3.65657 0.00000 221 -3.61173 0.00000 222 -3.52004 0.00000 223 -2.97333 0.00000 224 -2.88051 0.00000 225 -2.36725 0.00000 226 -2.25298 0.00000 227 -2.12338 0.00000 228 -2.09610 0.00000 229 -1.88238 0.00000 230 -1.84489 0.00000 231 -1.56844 0.00000 232 -1.32371 0.00000 233 -1.08261 0.00000 234 -1.07296 0.00000 235 -0.49723 0.00000 236 -0.48090 0.00000 237 -0.25283 0.00000 238 -0.21678 0.00000 239 0.52487 0.00000 240 0.61059 0.00000 241 0.76852 0.00000 242 0.80715 0.00000 243 1.00791 0.00000 244 1.14238 0.00000 245 1.20467 0.00000 246 1.25632 0.00000 247 1.32261 0.00000 248 1.55207 0.00000 249 1.66671 0.00000 Total Charge: 0.000000 electrons Dipole Moment: [-0.25492986 -0.04526013 -0.04839697] Forces in eV/Ang: 0 Au 0.10240 0.02040 0.05598 1 Au 0.17998 -0.02669 -0.01022 2 Au 0.01944 -0.09859 0.03061 3 Au 0.00711 -0.07965 0.06941 4 Au -0.04242 0.08722 -0.07001 5 Au -0.05125 0.05591 0.00756 6 Au -0.03873 -0.03669 -0.08121 7 Au -0.08212 0.10686 -0.02346 8 Au -0.06994 -0.02762 -0.03008 9 Au -0.02084 -0.03005 -0.01266 10 Au 0.03146 0.03541 0.03422 11 Au -0.02033 -0.05313 -0.01984 12 Au -0.02148 -0.02649 0.02450 13 Au 0.01142 -0.03286 -0.01818 14 Au 0.01802 -0.04577 -0.00649 15 Au -0.00943 0.00139 -0.03611 16 Au 0.01241 -0.03021 0.02413 17 Au 0.04225 0.04678 0.01215 18 Au -0.05165 -0.00704 -0.00775 19 Au -0.02779 -0.00991 -0.00747 20 Au -0.04223 -0.03895 0.05343 21 Au -0.07934 -0.03075 -0.03483 22 Au 0.02088 0.02691 0.01754 23 Au 0.04297 -0.07370 -0.01306 24 Au 0.01169 0.04610 -0.03845 25 Au -0.01472 0.05004 -0.00256 26 Au 0.12190 0.07489 0.17026 27 Au 0.02425 0.04651 0.01719 28 Au -0.00427 0.06445 0.02203 29 Au 0.02595 0.01661 -0.01104 30 Au -0.02265 -0.01574 -0.03196 31 Au -0.07357 -0.00503 0.02598 32 Au -0.03579 0.04066 -0.07931 33 Au 0.10082 0.05461 0.05248 34 Au 0.06148 -0.02990 0.00039 35 Au 0.02919 -0.02543 0.02013 36 Au 0.05374 0.05446 0.02401 37 Au -0.04107 -0.04576 0.00095 38 C -0.76006 -0.35977 -0.47432 39 O 0.65672 0.35011 0.33450 Forces in eV/Ang: 0 Au 0.10240 0.02040 0.05598 1 Au 0.17998 -0.02669 -0.01022 2 Au 0.01944 -0.09859 0.03061 3 Au 0.00711 -0.07965 0.06941 4 Au -0.04242 0.08722 -0.07001 5 Au -0.05125 0.05591 0.00756 6 Au -0.03873 -0.03669 -0.08121 7 Au -0.08212 0.10686 -0.02346 8 Au -0.06994 -0.02762 -0.03008 9 Au -0.02084 -0.03005 -0.01266 10 Au 0.03146 0.03541 0.03422 11 Au -0.02033 -0.05313 -0.01984 12 Au -0.02148 -0.02649 0.02450 13 Au 0.01142 -0.03286 -0.01818 14 Au 0.01802 -0.04577 -0.00649 15 Au -0.00943 0.00139 -0.03611 16 Au 0.01241 -0.03021 0.02413 17 Au 0.04225 0.04678 0.01215 18 Au -0.05165 -0.00704 -0.00775 19 Au -0.02779 -0.00991 -0.00747 20 Au -0.04223 -0.03895 0.05343 21 Au -0.07934 -0.03075 -0.03483 22 Au 0.02088 0.02691 0.01754 23 Au 0.04297 -0.07370 -0.01306 24 Au 0.01169 0.04610 -0.03845 25 Au -0.01472 0.05004 -0.00256 26 Au 0.12190 0.07489 0.17026 27 Au 0.02425 0.04651 0.01719 28 Au -0.00427 0.06445 0.02203 29 Au 0.02595 0.01661 -0.01104 30 Au -0.02265 -0.01574 -0.03196 31 Au -0.07357 -0.00503 0.02598 32 Au -0.03579 0.04066 -0.07931 33 Au 0.10082 0.05461 0.05248 34 Au 0.06148 -0.02990 0.00039 35 Au 0.02919 -0.02543 0.02013 36 Au 0.05374 0.05446 0.02401 37 Au -0.04107 -0.04576 0.00095 38 C -0.76006 -0.35977 -0.47432 39 O 0.65672 0.35011 0.33450 Positions: 0 Au 11.0656 10.0474 10.0467 1 Au 7.0916 10.0267 10.0350 2 Au 8.9829 12.0276 10.0386 3 Au 9.1042 8.0279 10.0183 4 Au 8.9865 10.0305 12.0313 5 Au 9.1034 10.0251 8.0262 6 Au 8.9524 12.0459 14.0750 7 Au 9.1060 12.0648 5.9835 8 Au 9.0365 8.0078 14.0264 9 Au 9.1429 7.9951 5.9802 10 Au 13.1728 10.0162 12.0996 11 Au 13.1255 10.0370 8.0300 12 Au 5.0636 9.9892 12.0278 13 Au 5.1691 9.9882 7.9999 14 Au 11.0071 13.9882 10.0620 15 Au 11.1058 5.9997 10.0390 16 Au 6.9811 14.0858 9.9907 17 Au 7.1624 5.9545 10.0316 18 Au 8.9513 14.0698 12.0525 19 Au 9.0381 14.0193 8.0175 20 Au 9.1022 5.9855 12.0628 21 Au 9.1409 5.9815 7.9865 22 Au 11.0093 10.0488 13.9879 23 Au 11.1085 10.0476 6.0051 24 Au 6.9825 9.9887 14.0841 25 Au 7.1601 10.0332 5.9521 26 Au 13.1697 12.1096 10.0177 27 Au 13.1229 8.0194 10.0346 28 Au 5.0680 12.0259 9.9848 29 Au 5.1655 7.9959 9.9897 30 Au 11.1113 12.1680 12.1767 31 Au 11.2157 12.1396 7.9488 32 Au 11.2119 7.9457 12.1349 33 Au 11.2303 7.9236 7.9210 34 Au 6.8515 12.1792 12.1796 35 Au 6.8749 12.2303 7.7692 36 Au 6.8704 7.7695 12.2318 37 Au 6.9998 7.8326 7.8302 38 C 14.5865 11.6199 11.6151 39 O 15.5446 12.1133 12.1096 .------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | Au | | | Au Au Au | | | Au Au | | | Au O | | | Au AuAu Au Au C | | | AAu Au Au Au | | | Au Au Au | | | Au | | | Au Au Au AuAu | | | AuAu Au Au Au | | | AuAu | | | Au Au Au | | | Au | | .--------------Au--------------------------------. | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / |/ / *------------------------------------------------* Unit Cell: Periodic Length Points Spacing ----------------------------------------- x-axis no 20.0000 112 0.1786 y-axis no 20.0000 112 0.1786 z-axis no 20.0000 112 0.1786 Using the PBE Exchange-Correlation Functional. Spin-Paired Calculation Au-setup: name : Gold id : b12133f335f6ca0d89c4b1ccaa844e9a Z : 79 valence: 11 core : 68 charge : 0.0 file : /home/camp/askhl/setups/Au.PBE.gz cutoffs: 1.32(comp), 2.33(filt), 2.81(core), lmax=2 valence states: energy radius 6s(1) -5.728 1.323 6p(0) -0.775 1.323 5d(10) -6.891 1.323 *s 21.484 1.323 *p 26.436 1.323 *d 20.321 1.323 C-setup: name : Carbon id : 4aa54d4b901d75f77cc0ea3eec22967b Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/camp/askhl/setups/C.PBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2) -13.751 0.635 2p(2) -5.284 0.635 *s 13.461 0.635 *p 21.927 0.635 *d 0.000 0.635 O-setup: name : Oxygen id : c7d727ddbf81696289a2bba6bb064aec Z : 8 valence: 6 core : 2 charge : 0.0 file : /home/camp/askhl/setups/O.PBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -23.961 0.741 2p(4) -9.029 0.741 *s 3.251 0.741 *p 18.182 0.741 *d 0.000 0.741 Total Charge: 0.000000 Fermi Temperature: 0.010000 Mode: lcao Eigen Solver: lcao (direct) Diagonalizer: Lapack Inverse Cholesky: Lapack Poisson Solver: GaussSeidel (Mehrstellen finite-difference stencil) Interpolation: 6th Order Reference Energy: -19633809.731714 Gamma Point Calculation Using Domain Decomposition: 2 x 2 x 1 1 k-point in the Irreducible Part of the Brillouin Zone (total: 1) Linear Mixing Parameter: 0.1 Pulay Mixing with 5 Old Densities Damping of Long Wave Oscillations: 100 Convergence Criteria: Total Energy Change per Atom: 0.001 eV / atom Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 250 Bands to Converge: Occupied States Only Number of Valence Electrons: 428 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 08:52:11 -79.08858 3 5 iter: 2 08:52:31 -3.1 -79.08252 3 3 iter: 3 08:52:49 -3.3 -79.08079 3 2 iter: 4 08:53:08 -3.4 -79.07879 2 2 iter: 5 08:53:27 -3.6 -79.07685 2 3 iter: 6 08:53:46 -3.9 -79.07752 2 2 iter: 7 08:54:04 -4.2 -79.07663 2 2 ------------------------------------ Converged After 7 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -19633809.73171) ------------------------- Kinetic: -485.20650 Potential: +461.74877 External: +0.00000 XC: -56.88376 Entropy (-ST): -0.00183 Local: +1.26577 ------------------------- Free Energy: -79.07755 Zero Kelvin: -79.07663 Fermi Level: -4.36215836128 Band Eigenvalues Occupancy 0 -27.92563 2.00000 1 -14.54435 2.00000 2 -12.93645 2.00000 3 -11.95757 2.00000 4 -11.74821 2.00000 5 -11.73730 2.00000 6 -11.59267 2.00000 7 -11.42215 2.00000 8 -11.02877 2.00000 9 -10.96870 2.00000 10 -10.93623 2.00000 11 -10.88727 2.00000 12 -10.82236 2.00000 13 -10.74071 2.00000 14 -10.70971 2.00000 15 -10.69297 2.00000 16 -10.66358 2.00000 17 -10.63229 2.00000 18 -10.62711 2.00000 19 -10.46101 2.00000 20 -10.44595 2.00000 21 -10.43235 2.00000 22 -10.31004 2.00000 23 -10.27466 2.00000 24 -10.26483 2.00000 25 -10.13936 2.00000 26 -10.12144 2.00000 27 -10.11533 2.00000 28 -10.05331 2.00000 29 -10.03367 2.00000 30 -10.00388 2.00000 31 -9.99064 2.00000 32 -9.94599 2.00000 33 -9.94081 2.00000 34 -9.92532 2.00000 35 -9.90507 2.00000 36 -9.89008 2.00000 37 -9.87872 2.00000 38 -9.87749 2.00000 39 -9.87026 2.00000 40 -9.85595 2.00000 41 -9.84675 2.00000 42 -9.83662 2.00000 43 -9.77591 2.00000 44 -9.74253 2.00000 45 -9.72183 2.00000 46 -9.64457 2.00000 47 -9.63615 2.00000 48 -9.50525 2.00000 49 -9.50329 2.00000 50 -9.48149 2.00000 51 -9.47398 2.00000 52 -9.47200 2.00000 53 -9.44313 2.00000 54 -9.35772 2.00000 55 -9.24776 2.00000 56 -9.23354 2.00000 57 -9.22763 2.00000 58 -9.20711 2.00000 59 -9.19077 2.00000 60 -9.17381 2.00000 61 -9.14317 2.00000 62 -9.13878 2.00000 63 -9.13213 2.00000 64 -9.12553 2.00000 65 -9.11156 2.00000 66 -9.10102 2.00000 67 -9.08627 2.00000 68 -9.07876 2.00000 69 -9.07177 2.00000 70 -9.03501 2.00000 71 -9.02706 2.00000 72 -9.00093 2.00000 73 -8.98519 2.00000 74 -8.97983 2.00000 75 -8.97393 2.00000 76 -8.93111 2.00000 77 -8.92856 2.00000 78 -8.87100 2.00000 79 -8.85747 2.00000 80 -8.83626 2.00000 81 -8.82540 2.00000 82 -8.73691 2.00000 83 -8.72916 2.00000 84 -8.70252 2.00000 85 -8.68135 2.00000 86 -8.67089 2.00000 87 -8.64965 2.00000 88 -8.63587 2.00000 89 -8.57257 2.00000 90 -8.56065 2.00000 91 -8.50274 2.00000 92 -8.49545 2.00000 93 -8.43286 2.00000 94 -8.43066 2.00000 95 -8.40589 2.00000 96 -8.39678 2.00000 97 -8.37030 2.00000 98 -8.35123 2.00000 99 -8.29362 2.00000 100 -8.28934 2.00000 101 -8.26104 2.00000 102 -8.25733 2.00000 103 -8.25333 2.00000 104 -8.24175 2.00000 105 -8.23506 2.00000 106 -8.22229 2.00000 107 -8.18083 2.00000 108 -8.17817 2.00000 109 -8.15430 2.00000 110 -8.12331 2.00000 111 -8.10223 2.00000 112 -8.09075 2.00000 113 -8.07610 2.00000 114 -8.06824 2.00000 115 -8.06325 2.00000 116 -8.04827 2.00000 117 -8.02941 2.00000 118 -8.02782 2.00000 119 -7.99646 2.00000 120 -7.96573 2.00000 121 -7.93707 2.00000 122 -7.93195 2.00000 123 -7.91186 2.00000 124 -7.90842 2.00000 125 -7.69129 2.00000 126 -7.62928 2.00000 127 -7.59401 2.00000 128 -7.58302 2.00000 129 -7.57577 2.00000 130 -7.55641 2.00000 131 -7.55255 2.00000 132 -7.53427 2.00000 133 -7.52889 2.00000 134 -7.49538 2.00000 135 -7.47919 2.00000 136 -7.45937 2.00000 137 -7.45488 2.00000 138 -7.42701 2.00000 139 -7.40239 2.00000 140 -7.39788 2.00000 141 -7.37763 2.00000 142 -7.32614 2.00000 143 -7.31136 2.00000 144 -7.28682 2.00000 145 -7.27354 2.00000 146 -7.26366 2.00000 147 -7.25313 2.00000 148 -7.24411 2.00000 149 -7.23728 2.00000 150 -7.20903 2.00000 151 -7.18446 2.00000 152 -7.16751 2.00000 153 -7.15638 2.00000 154 -7.14913 2.00000 155 -7.13812 2.00000 156 -7.10640 2.00000 157 -7.09975 2.00000 158 -7.04468 2.00000 159 -7.04103 2.00000 160 -7.02163 2.00000 161 -7.00871 2.00000 162 -7.00333 2.00000 163 -6.98554 2.00000 164 -6.98158 2.00000 165 -6.97897 2.00000 166 -6.95588 2.00000 167 -6.95487 2.00000 168 -6.93524 2.00000 169 -6.93404 2.00000 170 -6.92921 2.00000 171 -6.92547 2.00000 172 -6.92301 2.00000 173 -6.91942 2.00000 174 -6.90737 2.00000 175 -6.89489 2.00000 176 -6.89336 2.00000 177 -6.88482 2.00000 178 -6.87794 2.00000 179 -6.87748 2.00000 180 -6.86960 2.00000 181 -6.86165 2.00000 182 -6.85284 2.00000 183 -6.85199 2.00000 184 -6.84527 2.00000 185 -6.84268 2.00000 186 -6.80599 2.00000 187 -6.79218 2.00000 188 -6.76715 2.00000 189 -6.74411 2.00000 190 -6.65830 2.00000 191 -6.63582 2.00000 192 -6.61310 2.00000 193 -6.58970 2.00000 194 -6.58179 2.00000 195 -6.57017 2.00000 196 -6.56108 2.00000 197 -6.55076 2.00000 198 -6.50879 2.00000 199 -6.46478 2.00000 200 -6.44309 2.00000 201 -6.35375 2.00000 202 -6.35169 2.00000 203 -6.34686 2.00000 204 -6.30495 2.00000 205 -5.93863 2.00000 206 -5.90439 2.00000 207 -5.73410 2.00000 208 -5.72183 2.00000 209 -5.70581 2.00000 210 -5.55262 2.00000 211 -5.16216 2.00000 212 -4.53544 2.00000 213 -4.41058 1.98434 214 -4.31373 0.01564 215 -4.24333 0.00001 216 -4.10881 0.00000 217 -4.01480 0.00000 218 -3.97422 0.00000 219 -3.77617 0.00000 220 -3.65419 0.00000 221 -3.61111 0.00000 222 -3.51383 0.00000 223 -2.97362 0.00000 224 -2.88866 0.00000 225 -2.37355 0.00000 226 -2.25644 0.00000 227 -2.12568 0.00000 228 -2.12204 0.00000 229 -1.87829 0.00000 230 -1.86073 0.00000 231 -1.56084 0.00000 232 -1.32590 0.00000 233 -1.08808 0.00000 234 -1.07058 0.00000 235 -0.51649 0.00000 236 -0.49268 0.00000 237 -0.27535 0.00000 238 -0.22505 0.00000 239 0.51222 0.00000 240 0.59269 0.00000 241 0.76061 0.00000 242 0.81859 0.00000 243 1.00637 0.00000 244 1.14409 0.00000 245 1.20066 0.00000 246 1.25433 0.00000 247 1.29911 0.00000 248 1.52655 0.00000 249 1.65881 0.00000 Total Charge: -0.000000 electrons Dipole Moment: [-0.28342148 -0.05689572 -0.05489902] Forces in eV/Ang: 0 Au -0.00610 0.01230 0.01244 1 Au 0.01220 0.00176 -0.01324 2 Au 0.01360 0.00225 0.01146 3 Au 0.02422 -0.00712 -0.00736 4 Au 0.00556 0.00939 0.00126 5 Au 0.01191 -0.00923 0.01473 6 Au -0.00422 -0.00261 -0.02172 7 Au -0.01041 0.00963 0.00484 8 Au -0.00209 0.01324 -0.00891 9 Au 0.00288 -0.00728 0.00283 10 Au 0.02075 -0.00090 0.02226 11 Au -0.00582 0.00143 0.00866 12 Au -0.00413 -0.01733 0.00305 13 Au -0.00447 0.00267 -0.00361 14 Au 0.00058 -0.01293 -0.00514 15 Au -0.00683 0.01721 0.00841 16 Au -0.01228 -0.01159 0.00767 17 Au -0.00533 -0.00493 -0.00224 18 Au -0.00125 -0.01574 -0.00086 19 Au -0.00200 0.00769 0.00021 20 Au 0.00144 0.00275 0.01036 21 Au 0.00773 0.00458 -0.00301 22 Au 0.00138 0.00218 0.00086 23 Au 0.01110 -0.00574 0.00606 24 Au -0.01614 0.00214 -0.00707 25 Au 0.00091 0.00555 -0.00779 26 Au 0.03168 0.01442 0.00241 27 Au -0.00544 0.01906 0.00230 28 Au -0.00491 0.00838 -0.00534 29 Au 0.00063 0.00493 0.00045 30 Au -0.00318 0.00510 -0.01065 31 Au -0.01048 0.00828 0.01158 32 Au -0.00545 0.00226 0.00192 33 Au 0.00107 -0.00319 -0.00156 34 Au 0.00959 -0.01002 0.00155 35 Au -0.01377 0.00596 0.00500 36 Au 0.00388 -0.00257 0.00628 37 Au 0.00533 0.00241 0.00719 38 C -0.04104 -0.04796 0.00218 39 O -0.01867 -0.03706 -0.02197 Forces in eV/Ang: 0 Au -0.00610 0.01230 0.01244 1 Au 0.01220 0.00176 -0.01324 2 Au 0.01360 0.00225 0.01146 3 Au 0.02422 -0.00712 -0.00736 4 Au 0.00556 0.00939 0.00126 5 Au 0.01191 -0.00923 0.01473 6 Au -0.00422 -0.00261 -0.02172 7 Au -0.01041 0.00963 0.00484 8 Au -0.00209 0.01324 -0.00891 9 Au 0.00288 -0.00728 0.00283 10 Au 0.02075 -0.00090 0.02226 11 Au -0.00582 0.00143 0.00866 12 Au -0.00413 -0.01733 0.00305 13 Au -0.00447 0.00267 -0.00361 14 Au 0.00058 -0.01293 -0.00514 15 Au -0.00683 0.01721 0.00841 16 Au -0.01228 -0.01159 0.00767 17 Au -0.00533 -0.00493 -0.00224 18 Au -0.00125 -0.01574 -0.00086 19 Au -0.00200 0.00769 0.00021 20 Au 0.00144 0.00275 0.01036 21 Au 0.00773 0.00458 -0.00301 22 Au 0.00138 0.00218 0.00086 23 Au 0.01110 -0.00574 0.00606 24 Au -0.01614 0.00214 -0.00707 25 Au 0.00091 0.00555 -0.00779 26 Au 0.03168 0.01442 0.00241 27 Au -0.00544 0.01906 0.00230 28 Au -0.00491 0.00838 -0.00534 29 Au 0.00063 0.00493 0.00045 30 Au -0.00318 0.00510 -0.01065 31 Au -0.01048 0.00828 0.01158 32 Au -0.00545 0.00226 0.00192 33 Au 0.00107 -0.00319 -0.00156 34 Au 0.00959 -0.01002 0.00155 35 Au -0.01377 0.00596 0.00500 36 Au 0.00388 -0.00257 0.00628 37 Au 0.00533 0.00241 0.00719 38 C -0.04104 -0.04796 0.00218 39 O -0.01867 -0.03706 -0.02197 Positions: 0 Au 11.0653 10.0490 10.0483 1 Au 7.0913 10.0269 10.0353 2 Au 8.9821 12.0279 10.0391 3 Au 9.1037 8.0279 10.0181 4 Au 8.9858 10.0308 12.0317 5 Au 9.1030 10.0247 8.0265 6 Au 8.9506 12.0463 14.0746 7 Au 9.1053 12.0652 5.9836 8 Au 9.0350 8.0082 14.0261 9 Au 9.1432 7.9954 5.9796 10 Au 13.1739 10.0172 12.1007 11 Au 13.1247 10.0379 8.0305 12 Au 5.0633 9.9888 12.0278 13 Au 5.1691 9.9876 7.9994 14 Au 11.0078 13.9880 10.0619 15 Au 11.1057 5.9997 10.0406 16 Au 6.9796 14.0853 9.9906 17 Au 7.1627 5.9543 10.0316 18 Au 8.9499 14.0700 12.0515 19 Au 9.0368 14.0194 8.0184 20 Au 9.1021 5.9852 12.0639 21 Au 9.1416 5.9810 7.9870 22 Au 11.0091 10.0490 13.9885 23 Au 11.1083 10.0488 6.0050 24 Au 6.9814 9.9890 14.0836 25 Au 7.1596 10.0336 5.9518 26 Au 13.1714 12.1106 10.0182 27 Au 13.1218 8.0206 10.0353 28 Au 5.0673 12.0255 9.9845 29 Au 5.1651 7.9960 9.9894 30 Au 11.1094 12.1682 12.1768 31 Au 11.2140 12.1391 7.9506 32 Au 11.2109 7.9477 12.1348 33 Au 11.2300 7.9243 7.9216 34 Au 6.8513 12.1784 12.1786 35 Au 6.8746 12.2304 7.7686 36 Au 6.8705 7.7684 12.2315 37 Au 7.0011 7.8331 7.8306 38 C 14.5889 11.6161 11.6130 39 O 15.5536 12.1048 12.1012 .------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | Au | | | Au Au Au | | | Au Au | | | Au O | | | Au AuAu Au Au C | | | AAu Au Au Au | | | Au Au Au | | | Au | | | Au Au Au AuAu | | | AuAu Au Au Au | | | AuAu | | | Au Au Au | | | Au | | .--------------Au--------------------------------. | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / |/ / *------------------------------------------------* Unit Cell: Periodic Length Points Spacing ----------------------------------------- x-axis no 20.0000 112 0.1786 y-axis no 20.0000 112 0.1786 z-axis no 20.0000 112 0.1786 Using the PBE Exchange-Correlation Functional. Spin-Paired Calculation Au-setup: name : Gold id : b12133f335f6ca0d89c4b1ccaa844e9a Z : 79 valence: 11 core : 68 charge : 0.0 file : /home/camp/askhl/setups/Au.PBE.gz cutoffs: 1.32(comp), 2.33(filt), 2.81(core), lmax=2 valence states: energy radius 6s(1) -5.728 1.323 6p(0) -0.775 1.323 5d(10) -6.891 1.323 *s 21.484 1.323 *p 26.436 1.323 *d 20.321 1.323 C-setup: name : Carbon id : 4aa54d4b901d75f77cc0ea3eec22967b Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/camp/askhl/setups/C.PBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2) -13.751 0.635 2p(2) -5.284 0.635 *s 13.461 0.635 *p 21.927 0.635 *d 0.000 0.635 O-setup: name : Oxygen id : c7d727ddbf81696289a2bba6bb064aec Z : 8 valence: 6 core : 2 charge : 0.0 file : /home/camp/askhl/setups/O.PBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -23.961 0.741 2p(4) -9.029 0.741 *s 3.251 0.741 *p 18.182 0.741 *d 0.000 0.741 Total Charge: 0.000000 Fermi Temperature: 0.010000 Mode: lcao Eigen Solver: lcao (direct) Diagonalizer: Lapack Inverse Cholesky: Lapack Poisson Solver: GaussSeidel (Mehrstellen finite-difference stencil) Interpolation: 6th Order Reference Energy: -19633809.731714 Gamma Point Calculation Using Domain Decomposition: 2 x 2 x 1 1 k-point in the Irreducible Part of the Brillouin Zone (total: 1) Linear Mixing Parameter: 0.1 Pulay Mixing with 5 Old Densities Damping of Long Wave Oscillations: 100 Convergence Criteria: Total Energy Change per Atom: 0.001 eV / atom Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 250 Bands to Converge: Occupied States Only Number of Valence Electrons: 428 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 08:54:58 -79.07693 2 5 iter: 2 08:55:16 -3.9 -79.07782 2 2 iter: 3 08:55:35 -4.2 -79.07757 2 2 ------------------------------------ Converged After 3 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -19633809.73171) ------------------------- Kinetic: -485.29245 Potential: +461.82031 External: +0.00000 XC: -56.88136 Entropy (-ST): -0.00185 Local: +1.27685 ------------------------- Free Energy: -79.07850 Zero Kelvin: -79.07757 Fermi Level: -4.36252902587 Band Eigenvalues Occupancy 0 -27.91401 2.00000 1 -14.54689 2.00000 2 -12.93772 2.00000 3 -11.95435 2.00000 4 -11.74920 2.00000 5 -11.73776 2.00000 6 -11.59274 2.00000 7 -11.41944 2.00000 8 -11.02271 2.00000 9 -10.96942 2.00000 10 -10.93673 2.00000 11 -10.88761 2.00000 12 -10.82363 2.00000 13 -10.74162 2.00000 14 -10.70985 2.00000 15 -10.69350 2.00000 16 -10.66425 2.00000 17 -10.63187 2.00000 18 -10.62757 2.00000 19 -10.46135 2.00000 20 -10.44683 2.00000 21 -10.43339 2.00000 22 -10.31002 2.00000 23 -10.27486 2.00000 24 -10.26469 2.00000 25 -10.13961 2.00000 26 -10.12228 2.00000 27 -10.11625 2.00000 28 -10.05249 2.00000 29 -10.03338 2.00000 30 -10.00321 2.00000 31 -9.99019 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-2.37385 0.00000 226 -2.25672 0.00000 227 -2.12573 0.00000 228 -2.12527 0.00000 229 -1.87827 0.00000 230 -1.86017 0.00000 231 -1.55995 0.00000 232 -1.32477 0.00000 233 -1.08779 0.00000 234 -1.06955 0.00000 235 -0.51788 0.00000 236 -0.49234 0.00000 237 -0.27675 0.00000 238 -0.22648 0.00000 239 0.51176 0.00000 240 0.59229 0.00000 241 0.75917 0.00000 242 0.81952 0.00000 243 1.00686 0.00000 244 1.14529 0.00000 245 1.20173 0.00000 246 1.25397 0.00000 247 1.29786 0.00000 248 1.52511 0.00000 249 1.65837 0.00000 Total Charge: -0.000000 electrons Dipole Moment: [-0.28507528 -0.05721038 -0.05437369] Forces in eV/Ang: 0 Au 0.01572 0.01003 0.01164 1 Au 0.01770 -0.00596 -0.01979 2 Au 0.01521 -0.00173 0.00429 3 Au 0.03004 -0.02213 0.00461 4 Au 0.00358 0.01053 -0.00124 5 Au 0.00879 0.00236 0.00233 6 Au -0.00017 0.00338 -0.01856 7 Au -0.01555 0.00918 0.01453 8 Au -0.00124 0.00865 -0.00294 9 Au 0.00169 -0.00393 0.00311 10 Au 0.00966 0.00188 -0.00896 11 Au -0.00355 -0.00066 0.02202 12 Au -0.00779 -0.02034 0.00428 13 Au -0.00010 -0.00106 -0.00825 14 Au 0.00397 -0.01535 0.00131 15 Au -0.01535 0.02078 0.00118 16 Au -0.01521 -0.00306 0.00857 17 Au -0.00278 -0.00628 -0.00318 18 Au 0.00077 -0.00991 0.00973 19 Au 0.00013 0.01456 -0.00751 20 Au -0.00216 0.01196 -0.00266 21 Au 0.00308 0.00573 0.00032 22 Au 0.00633 0.01188 0.00218 23 Au 0.00645 -0.01651 0.00822 24 Au -0.01863 0.00357 -0.00377 25 Au 0.00388 0.00583 -0.00629 26 Au 0.01855 -0.01231 0.01199 27 Au -0.00110 0.03352 0.00380 28 Au -0.00958 0.01086 -0.00453 29 Au 0.00402 -0.00204 -0.00264 30 Au 0.01059 0.00558 -0.01027 31 Au -0.01113 0.00845 0.00978 32 Au -0.00447 -0.00311 -0.00133 33 Au 0.00360 -0.00160 -0.00084 34 Au 0.00928 -0.00571 0.00870 35 Au -0.01477 -0.00068 0.00177 36 Au -0.00091 0.00213 0.00272 37 Au -0.00001 -0.00139 0.00732 38 C 0.01377 -0.09089 -0.08968 39 O -0.08265 -0.03393 -0.02814 Forces in eV/Ang: 0 Au 0.01572 0.01003 0.01164 1 Au 0.01770 -0.00596 -0.01979 2 Au 0.01521 -0.00173 0.00429 3 Au 0.03004 -0.02213 0.00461 4 Au 0.00358 0.01053 -0.00124 5 Au 0.00879 0.00236 0.00233 6 Au -0.00017 0.00338 -0.01856 7 Au -0.01555 0.00918 0.01453 8 Au -0.00124 0.00865 -0.00294 9 Au 0.00169 -0.00393 0.00311 10 Au 0.00966 0.00188 -0.00896 11 Au -0.00355 -0.00066 0.02202 12 Au -0.00779 -0.02034 0.00428 13 Au -0.00010 -0.00106 -0.00825 14 Au 0.00397 -0.01535 0.00131 15 Au -0.01535 0.02078 0.00118 16 Au -0.01521 -0.00306 0.00857 17 Au -0.00278 -0.00628 -0.00318 18 Au 0.00077 -0.00991 0.00973 19 Au 0.00013 0.01456 -0.00751 20 Au -0.00216 0.01196 -0.00266 21 Au 0.00308 0.00573 0.00032 22 Au 0.00633 0.01188 0.00218 23 Au 0.00645 -0.01651 0.00822 24 Au -0.01863 0.00357 -0.00377 25 Au 0.00388 0.00583 -0.00629 26 Au 0.01855 -0.01231 0.01199 27 Au -0.00110 0.03352 0.00380 28 Au -0.00958 0.01086 -0.00453 29 Au 0.00402 -0.00204 -0.00264 30 Au 0.01059 0.00558 -0.01027 31 Au -0.01113 0.00845 0.00978 32 Au -0.00447 -0.00311 -0.00133 33 Au 0.00360 -0.00160 -0.00084 34 Au 0.00928 -0.00571 0.00870 35 Au -0.01477 -0.00068 0.00177 36 Au -0.00091 0.00213 0.00272 37 Au -0.00001 -0.00139 0.00732 38 C 0.01377 -0.09089 -0.08968 39 O -0.08265 -0.03393 -0.02814 Positions: 0 Au 11.0581 10.0774 10.0755 1 Au 7.0809 10.0289 10.0418 2 Au 8.9550 12.0355 10.0516 3 Au 9.0915 8.0299 10.0159 4 Au 8.9611 10.0395 12.0425 5 Au 9.0910 10.0165 8.0348 6 Au 8.9134 12.0597 14.0689 7 Au 9.0899 12.0716 5.9925 8 Au 8.9964 8.0185 14.0238 9 Au 9.1538 8.0026 5.9689 10 Au 13.1954 10.0424 12.1232 11 Au 13.1058 10.0606 8.0459 12 Au 5.0528 9.9783 12.0257 13 Au 5.1684 9.9720 7.9839 14 Au 11.0242 13.9826 10.0648 15 Au 11.1048 6.0036 10.0804 16 Au 6.9404 14.0778 9.9884 17 Au 7.1676 5.9458 10.0298 18 Au 8.9165 14.0787 12.0313 19 Au 9.0039 14.0226 8.0410 20 Au 9.0995 5.9832 12.0869 21 Au 9.1614 5.9706 8.0009 22 Au 10.9963 10.0625 14.0016 23 Au 11.1022 10.0788 6.0078 24 Au 6.9544 9.9954 14.0716 25 Au 7.1475 10.0387 5.9439 26 Au 13.2055 12.1285 10.0292 27 Au 13.0967 8.0462 10.0530 28 Au 5.0460 12.0139 9.9746 29 Au 5.1556 7.9918 9.9783 30 Au 11.0706 12.1759 12.1828 31 Au 11.1885 12.1351 7.9812 32 Au 11.1925 7.9831 12.1378 33 Au 11.2225 7.9425 7.9402 34 Au 6.8410 12.1628 12.1553 35 Au 6.8633 12.2327 7.7523 36 Au 6.8671 7.7427 12.2234 37 Au 7.0344 7.8460 7.8428 38 C 14.6096 11.5874 11.5944 39 O 15.5771 12.0816 12.0786 .------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | Au | | | Au Au | | | Au Au | | | Au Au O | | | Au Au Au Au Au C | | | AAu Au Au Au | | | Au Au Au | | | Au | | | Au Au Au AuAu | | | AuAu Au Au Au | | | Au AuAu | | | Au Au | | | Au | | .--------------Au--------------------------------. | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / |/ / *------------------------------------------------* Unit Cell: Periodic Length Points Spacing ----------------------------------------- x-axis no 20.0000 112 0.1786 y-axis no 20.0000 112 0.1786 z-axis no 20.0000 112 0.1786 Using the PBE Exchange-Correlation Functional. Spin-Paired Calculation Au-setup: name : Gold id : b12133f335f6ca0d89c4b1ccaa844e9a Z : 79 valence: 11 core : 68 charge : 0.0 file : /home/camp/askhl/setups/Au.PBE.gz cutoffs: 1.32(comp), 2.33(filt), 2.81(core), lmax=2 valence states: energy radius 6s(1) -5.728 1.323 6p(0) -0.775 1.323 5d(10) -6.891 1.323 *s 21.484 1.323 *p 26.436 1.323 *d 20.321 1.323 C-setup: name : Carbon id : 4aa54d4b901d75f77cc0ea3eec22967b Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/camp/askhl/setups/C.PBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2) -13.751 0.635 2p(2) -5.284 0.635 *s 13.461 0.635 *p 21.927 0.635 *d 0.000 0.635 O-setup: name : Oxygen id : c7d727ddbf81696289a2bba6bb064aec Z : 8 valence: 6 core : 2 charge : 0.0 file : /home/camp/askhl/setups/O.PBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -23.961 0.741 2p(4) -9.029 0.741 *s 3.251 0.741 *p 18.182 0.741 *d 0.000 0.741 Total Charge: 0.000000 Fermi Temperature: 0.010000 Mode: lcao Eigen Solver: lcao (direct) Diagonalizer: Lapack Inverse Cholesky: Lapack Poisson Solver: GaussSeidel (Mehrstellen finite-difference stencil) Interpolation: 6th Order Reference Energy: -19633809.731714 Gamma Point Calculation Using Domain Decomposition: 2 x 2 x 1 1 k-point in the Irreducible Part of the Brillouin Zone (total: 1) Linear Mixing Parameter: 0.1 Pulay Mixing with 5 Old Densities Damping of Long Wave Oscillations: 100 Convergence Criteria: Total Energy Change per Atom: 0.001 eV / atom Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 250 Bands to Converge: Occupied States Only Number of Valence Electrons: 428 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 08:56:27 -79.06052 2 5 iter: 2 08:56:47 -2.8 -79.05520 3 3 iter: 3 08:57:06 -3.2 -79.05233 3 3 iter: 4 08:57:26 -3.4 -79.05033 2 3 iter: 5 08:57:44 -3.6 -79.04874 2 2 iter: 6 08:58:03 -3.8 -79.04858 2 2 iter: 7 08:58:22 -4.1 -79.04906 2 2 ------------------------------------ Converged After 7 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -19633809.73171) ------------------------- Kinetic: -482.78232 Potential: +459.58689 External: +0.00000 XC: -57.14620 Entropy (-ST): -0.00200 Local: +1.29357 ------------------------- Free Energy: -79.05006 Zero Kelvin: -79.04906 Fermi Level: -4.37607703684 Band Eigenvalues Occupancy 0 -27.81937 2.00000 1 -14.60569 2.00000 2 -12.95920 2.00000 3 -11.94173 2.00000 4 -11.77826 2.00000 5 -11.74861 2.00000 6 -11.61272 2.00000 7 -11.43065 2.00000 8 -10.98828 2.00000 9 -10.97509 2.00000 10 -10.95137 2.00000 11 -10.90545 2.00000 12 -10.84729 2.00000 13 -10.76444 2.00000 14 -10.71186 2.00000 15 -10.70996 2.00000 16 -10.67820 2.00000 17 -10.63784 2.00000 18 -10.62946 2.00000 19 -10.47320 2.00000 20 -10.46392 2.00000 21 -10.45547 2.00000 22 -10.31703 2.00000 23 -10.28749 2.00000 24 -10.26573 2.00000 25 -10.15234 2.00000 26 -10.15078 2.00000 27 -10.14306 2.00000 28 -10.04503 2.00000 29 -10.03572 2.00000 30 -9.99772 2.00000 31 -9.99583 2.00000 32 -9.95361 2.00000 33 -9.94657 2.00000 34 -9.93334 2.00000 35 -9.91160 2.00000 36 -9.89752 2.00000 37 -9.89349 2.00000 38 -9.88963 2.00000 39 -9.86675 2.00000 40 -9.85238 2.00000 41 -9.85099 2.00000 42 -9.83504 2.00000 43 -9.77663 2.00000 44 -9.74044 2.00000 45 -9.72538 2.00000 46 -9.64234 2.00000 47 -9.62490 2.00000 48 -9.51359 2.00000 49 -9.50534 2.00000 50 -9.47384 2.00000 51 -9.46262 2.00000 52 -9.45399 2.00000 53 -9.43647 2.00000 54 -9.35764 2.00000 55 -9.26580 2.00000 56 -9.24020 2.00000 57 -9.21955 2.00000 58 -9.20471 2.00000 59 -9.19404 2.00000 60 -9.17068 2.00000 61 -9.14325 2.00000 62 -9.13801 2.00000 63 -9.11798 2.00000 64 -9.10951 2.00000 65 -9.10514 2.00000 66 -9.09724 2.00000 67 -9.08241 2.00000 68 -9.07949 2.00000 69 -9.06980 2.00000 70 -9.04642 2.00000 71 -9.03233 2.00000 72 -8.99458 2.00000 73 -8.98268 2.00000 74 -8.97780 2.00000 75 -8.96954 2.00000 76 -8.93487 2.00000 77 -8.92167 2.00000 78 -8.87607 2.00000 79 -8.86614 2.00000 80 -8.84121 2.00000 81 -8.82649 2.00000 82 -8.73774 2.00000 83 -8.71461 2.00000 84 -8.69794 2.00000 85 -8.69149 2.00000 86 -8.67338 2.00000 87 -8.66573 2.00000 88 -8.65041 2.00000 89 -8.57864 2.00000 90 -8.56188 2.00000 91 -8.50184 2.00000 92 -8.49990 2.00000 93 -8.44434 2.00000 94 -8.44039 2.00000 95 -8.42466 2.00000 96 -8.39604 2.00000 97 -8.38118 2.00000 98 -8.34918 2.00000 99 -8.30161 2.00000 100 -8.28408 2.00000 101 -8.27739 2.00000 102 -8.26861 2.00000 103 -8.25946 2.00000 104 -8.25563 2.00000 105 -8.24106 2.00000 106 -8.23228 2.00000 107 -8.18288 2.00000 108 -8.17813 2.00000 109 -8.15403 2.00000 110 -8.13555 2.00000 111 -8.11160 2.00000 112 -8.10649 2.00000 113 -8.09017 2.00000 114 -8.08213 2.00000 115 -8.07583 2.00000 116 -8.06982 2.00000 117 -8.04783 2.00000 118 -8.03100 2.00000 119 -8.00383 2.00000 120 -7.97482 2.00000 121 -7.93628 2.00000 122 -7.93305 2.00000 123 -7.92252 2.00000 124 -7.90604 2.00000 125 -7.70592 2.00000 126 -7.63893 2.00000 127 -7.61504 2.00000 128 -7.59341 2.00000 129 -7.58041 2.00000 130 -7.56056 2.00000 131 -7.55521 2.00000 132 -7.54295 2.00000 133 -7.52377 2.00000 134 -7.49477 2.00000 135 -7.47368 2.00000 136 -7.46100 2.00000 137 -7.45417 2.00000 138 -7.42274 2.00000 139 -7.40849 2.00000 140 -7.40577 2.00000 141 -7.39568 2.00000 142 -7.33337 2.00000 143 -7.30985 2.00000 144 -7.29533 2.00000 145 -7.28552 2.00000 146 -7.25973 2.00000 147 -7.25878 2.00000 148 -7.24376 2.00000 149 -7.23736 2.00000 150 -7.21226 2.00000 151 -7.18969 2.00000 152 -7.16434 2.00000 153 -7.16152 2.00000 154 -7.15478 2.00000 155 -7.14086 2.00000 156 -7.10590 2.00000 157 -7.09891 2.00000 158 -7.05647 2.00000 159 -7.04546 2.00000 160 -7.01774 2.00000 161 -7.01393 2.00000 162 -7.00795 2.00000 163 -6.98600 2.00000 164 -6.97822 2.00000 165 -6.97277 2.00000 166 -6.95791 2.00000 167 -6.95445 2.00000 168 -6.93715 2.00000 169 -6.92868 2.00000 170 -6.92744 2.00000 171 -6.92497 2.00000 172 -6.91948 2.00000 173 -6.91344 2.00000 174 -6.90808 2.00000 175 -6.89661 2.00000 176 -6.89358 2.00000 177 -6.88713 2.00000 178 -6.87930 2.00000 179 -6.87719 2.00000 180 -6.86795 2.00000 181 -6.85894 2.00000 182 -6.84981 2.00000 183 -6.84894 2.00000 184 -6.84764 2.00000 185 -6.83395 2.00000 186 -6.80800 2.00000 187 -6.77684 2.00000 188 -6.76863 2.00000 189 -6.73699 2.00000 190 -6.66787 2.00000 191 -6.64269 2.00000 192 -6.62242 2.00000 193 -6.59571 2.00000 194 -6.58768 2.00000 195 -6.57605 2.00000 196 -6.56876 2.00000 197 -6.54821 2.00000 198 -6.51173 2.00000 199 -6.46014 2.00000 200 -6.44021 2.00000 201 -6.36616 2.00000 202 -6.36042 2.00000 203 -6.35653 2.00000 204 -6.28937 2.00000 205 -5.92735 2.00000 206 -5.90343 2.00000 207 -5.73014 2.00000 208 -5.72373 2.00000 209 -5.71052 2.00000 210 -5.52991 2.00000 211 -5.16351 2.00000 212 -4.56123 2.00000 213 -4.42343 1.98259 214 -4.32872 0.01741 215 -4.24877 0.00001 216 -4.10918 0.00000 217 -4.01336 0.00000 218 -3.97607 0.00000 219 -3.74748 0.00000 220 -3.64514 0.00000 221 -3.60193 0.00000 222 -3.50239 0.00000 223 -2.96913 0.00000 224 -2.91090 0.00000 225 -2.38524 0.00000 226 -2.25201 0.00000 227 -2.13533 0.00000 228 -2.10724 0.00000 229 -1.88165 0.00000 230 -1.84964 0.00000 231 -1.55172 0.00000 232 -1.32899 0.00000 233 -1.08271 0.00000 234 -1.05492 0.00000 235 -0.54546 0.00000 236 -0.48878 0.00000 237 -0.29158 0.00000 238 -0.24251 0.00000 239 0.51102 0.00000 240 0.58614 0.00000 241 0.75174 0.00000 242 0.83077 0.00000 243 1.01991 0.00000 244 1.12949 0.00000 245 1.22003 0.00000 246 1.24604 0.00000 247 1.27044 0.00000 248 1.49992 0.00000 249 1.64789 0.00000 Total Charge: -0.000000 electrons Dipole Moment: [-0.3078534 -0.06585629 -0.05921063] Forces in eV/Ang: 0 Au -0.04073 0.00489 0.00651 1 Au -0.08395 -0.08202 -0.10801 2 Au 0.12729 -0.01300 -0.09938 3 Au 0.12298 -0.03552 0.13696 4 Au 0.11124 -0.05269 -0.03236 5 Au 0.06148 0.11349 -0.04994 6 Au 0.03836 0.02043 0.04582 7 Au 0.02340 0.01098 0.03125 8 Au 0.13384 0.02714 0.05952 9 Au 0.01175 -0.01386 0.07677 10 Au -0.18730 -0.09390 0.03334 11 Au 0.02876 -0.02924 0.00775 12 Au -0.05569 -0.07713 -0.03643 13 Au 0.01651 0.04730 0.03769 14 Au -0.08773 -0.00652 0.03117 15 Au -0.04409 0.06954 -0.07398 16 Au -0.05709 0.03804 -0.00915 17 Au -0.01143 -0.01551 -0.01480 18 Au 0.05792 0.06102 0.05039 19 Au 0.13636 0.02188 -0.00779 20 Au 0.00730 0.02794 -0.06939 21 Au 0.01249 0.06634 -0.05410 22 Au -0.03707 0.01218 -0.05267 23 Au -0.01906 -0.08406 0.05483 24 Au -0.04311 -0.02696 0.07126 25 Au 0.07609 -0.04498 -0.01251 26 Au -0.12930 -0.00079 -0.03710 27 Au 0.05547 0.02351 -0.00178 28 Au -0.02920 -0.03862 -0.05852 29 Au 0.08389 -0.01016 0.02271 30 Au 0.12872 0.00291 -0.00175 31 Au -0.01185 0.06960 -0.06302 32 Au -0.02146 -0.03798 0.08462 33 Au -0.01380 -0.03539 -0.04500 34 Au -0.08820 0.08017 0.08375 35 Au -0.11403 -0.04378 0.08320 36 Au -0.13204 0.10985 -0.01535 37 Au -0.07342 -0.06762 -0.02124 38 C 0.22345 0.19814 0.10315 39 O -0.17597 -0.15004 -0.13337 Forces in eV/Ang: 0 Au -0.04073 0.00489 0.00651 1 Au -0.08395 -0.08202 -0.10801 2 Au 0.12729 -0.01300 -0.09938 3 Au 0.12298 -0.03552 0.13696 4 Au 0.11124 -0.05269 -0.03236 5 Au 0.06148 0.11349 -0.04994 6 Au 0.03836 0.02043 0.04582 7 Au 0.02340 0.01098 0.03125 8 Au 0.13384 0.02714 0.05952 9 Au 0.01175 -0.01386 0.07677 10 Au -0.18730 -0.09390 0.03334 11 Au 0.02876 -0.02924 0.00775 12 Au -0.05569 -0.07713 -0.03643 13 Au 0.01651 0.04730 0.03769 14 Au -0.08773 -0.00652 0.03117 15 Au -0.04409 0.06954 -0.07398 16 Au -0.05709 0.03804 -0.00915 17 Au -0.01143 -0.01551 -0.01480 18 Au 0.05792 0.06102 0.05039 19 Au 0.13636 0.02188 -0.00779 20 Au 0.00730 0.02794 -0.06939 21 Au 0.01249 0.06634 -0.05410 22 Au -0.03707 0.01218 -0.05267 23 Au -0.01906 -0.08406 0.05483 24 Au -0.04311 -0.02696 0.07126 25 Au 0.07609 -0.04498 -0.01251 26 Au -0.12930 -0.00079 -0.03710 27 Au 0.05547 0.02351 -0.00178 28 Au -0.02920 -0.03862 -0.05852 29 Au 0.08389 -0.01016 0.02271 30 Au 0.12872 0.00291 -0.00175 31 Au -0.01185 0.06960 -0.06302 32 Au -0.02146 -0.03798 0.08462 33 Au -0.01380 -0.03539 -0.04500 34 Au -0.08820 0.08017 0.08375 35 Au -0.11403 -0.04378 0.08320 36 Au -0.13204 0.10985 -0.01535 37 Au -0.07342 -0.06762 -0.02124 38 C 0.22345 0.19814 0.10315 39 O -0.17597 -0.15004 -0.13337 Positions: 0 Au 11.0616 10.0608 10.0596 1 Au 7.0904 10.0262 10.0349 2 Au 8.9790 12.0285 10.0399 3 Au 9.1030 8.0280 10.0181 4 Au 8.9828 10.0313 12.0327 5 Au 9.1017 10.0247 8.0274 6 Au 8.9413 12.0508 14.0730 7 Au 9.1038 12.0660 5.9849 8 Au 9.0305 8.0095 14.0262 9 Au 9.1444 7.9958 5.9796 10 Au 13.1750 10.0210 12.1035 11 Au 13.1238 10.0399 8.0325 12 Au 5.0621 9.9870 12.0268 13 Au 5.1693 9.9859 7.9976 14 Au 11.0080 13.9870 10.0626 15 Au 11.1056 6.0009 10.0439 16 Au 6.9720 14.0842 9.9904 17 Au 7.1627 5.9533 10.0315 18 Au 8.9447 14.0712 12.0490 19 Au 9.0321 14.0204 8.0217 20 Au 9.1017 5.9861 12.0655 21 Au 9.1433 5.9809 7.9882 22 Au 11.0067 10.0504 13.9895 23 Au 11.1080 10.0511 6.0061 24 Au 6.9784 9.9901 14.0830 25 Au 7.1590 10.0339 5.9508 26 Au 13.1770 12.1138 10.0204 27 Au 13.1170 8.0268 10.0398 28 Au 5.0653 12.0239 9.9829 29 Au 5.1645 7.9950 9.9882 30 Au 11.1035 12.1702 12.1784 31 Au 11.2046 12.1386 7.9620 32 Au 11.2053 7.9580 12.1369 33 Au 11.2300 7.9260 7.9233 34 Au 6.8485 12.1782 12.1779 35 Au 6.8727 12.2300 7.7677 36 Au 6.8695 7.7668 12.2305 37 Au 7.0038 7.8334 7.8312 38 C 14.6268 11.5643 11.5792 39 O 15.6007 12.0586 12.0560 .------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | Au | | | Au Au Au | | | Au Au | | | Au O | | | Au AuAu Au Au C | | | AAu Au Au Au | | | Au Au Au | | | Au | | | Au Au Au AuAu | | | AuAu Au Au Au | | | AuAu | | | Au Au Au | | | Au | | .--------------Au--------------------------------. | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / |/ / *------------------------------------------------* Unit Cell: Periodic Length Points Spacing ----------------------------------------- x-axis no 20.0000 112 0.1786 y-axis no 20.0000 112 0.1786 z-axis no 20.0000 112 0.1786 Using the PBE Exchange-Correlation Functional. Spin-Paired Calculation Au-setup: name : Gold id : b12133f335f6ca0d89c4b1ccaa844e9a Z : 79 valence: 11 core : 68 charge : 0.0 file : /home/camp/askhl/setups/Au.PBE.gz cutoffs: 1.32(comp), 2.33(filt), 2.81(core), lmax=2 valence states: energy radius 6s(1) -5.728 1.323 6p(0) -0.775 1.323 5d(10) -6.891 1.323 *s 21.484 1.323 *p 26.436 1.323 *d 20.321 1.323 C-setup: name : Carbon id : 4aa54d4b901d75f77cc0ea3eec22967b Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/camp/askhl/setups/C.PBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2) -13.751 0.635 2p(2) -5.284 0.635 *s 13.461 0.635 *p 21.927 0.635 *d 0.000 0.635 O-setup: name : Oxygen id : c7d727ddbf81696289a2bba6bb064aec Z : 8 valence: 6 core : 2 charge : 0.0 file : /home/camp/askhl/setups/O.PBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -23.961 0.741 2p(4) -9.029 0.741 *s 3.251 0.741 *p 18.182 0.741 *d 0.000 0.741 Total Charge: 0.000000 Fermi Temperature: 0.010000 Mode: lcao Eigen Solver: lcao (direct) Diagonalizer: Lapack Inverse Cholesky: Lapack Poisson Solver: GaussSeidel (Mehrstellen finite-difference stencil) Interpolation: 6th Order Reference Energy: -19633809.731714 Gamma Point Calculation Using Domain Decomposition: 2 x 2 x 1 1 k-point in the Irreducible Part of the Brillouin Zone (total: 1) Linear Mixing Parameter: 0.1 Pulay Mixing with 5 Old Densities Damping of Long Wave Oscillations: 100 Convergence Criteria: Total Energy Change per Atom: 0.001 eV / atom Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 250 Bands to Converge: Occupied States Only Number of Valence Electrons: 428 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 08:59:14 -79.08885 2 5 iter: 2 08:59:34 -3.0 -79.07614 3 3 iter: 3 08:59:52 -3.2 -79.07342 3 2 iter: 4 09:00:11 -3.4 -79.07426 2 2 iter: 5 09:00:29 -3.6 -79.07587 1 2 iter: 6 09:00:48 -3.9 -79.07668 2 2 iter: 7 09:01:06 -4.2 -79.07626 2 2 ------------------------------------ Converged After 7 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -19633809.73171) ------------------------- Kinetic: -484.59204 Potential: +461.11325 External: +0.00000 XC: -56.85777 Entropy (-ST): -0.00218 Local: +1.26139 ------------------------- Free Energy: -79.07735 Zero Kelvin: -79.07626 Fermi Level: -4.3665898584 Band Eigenvalues Occupancy 0 -27.81373 2.00000 1 -14.53851 2.00000 2 -12.94741 2.00000 3 -11.93309 2.00000 4 -11.75279 2.00000 5 -11.74444 2.00000 6 -11.59186 2.00000 7 -11.37889 2.00000 8 -10.97940 2.00000 9 -10.96011 2.00000 10 -10.94281 2.00000 11 -10.89063 2.00000 12 -10.83382 2.00000 13 -10.74855 2.00000 14 -10.71533 2.00000 15 -10.69993 2.00000 16 -10.67192 2.00000 17 -10.63342 2.00000 18 -10.63239 2.00000 19 -10.46607 2.00000 20 -10.45567 2.00000 21 -10.44101 2.00000 22 -10.31479 2.00000 23 -10.28070 2.00000 24 -10.27050 2.00000 25 -10.14908 2.00000 26 -10.12973 2.00000 27 -10.12150 2.00000 28 -10.05592 2.00000 29 -10.03641 2.00000 30 -10.00702 2.00000 31 -9.99382 2.00000 32 -9.95279 2.00000 33 -9.94701 2.00000 34 -9.92936 2.00000 35 -9.90841 2.00000 36 -9.89611 2.00000 37 -9.88334 2.00000 38 -9.88192 2.00000 39 -9.87364 2.00000 40 -9.85926 2.00000 41 -9.84995 2.00000 42 -9.83986 2.00000 43 -9.77886 2.00000 44 -9.74622 2.00000 45 -9.72611 2.00000 46 -9.64742 2.00000 47 -9.63152 2.00000 48 -9.50923 2.00000 49 -9.50736 2.00000 50 -9.48261 2.00000 51 -9.47330 2.00000 52 -9.47059 2.00000 53 -9.44502 2.00000 54 -9.36111 2.00000 55 -9.25315 2.00000 56 -9.23750 2.00000 57 -9.22761 2.00000 58 -9.21140 2.00000 59 -9.19390 2.00000 60 -9.17626 2.00000 61 -9.14590 2.00000 62 -9.14274 2.00000 63 -9.13272 2.00000 64 -9.12482 2.00000 65 -9.11399 2.00000 66 -9.10232 2.00000 67 -9.08576 2.00000 68 -9.08140 2.00000 69 -9.07613 2.00000 70 -9.03920 2.00000 71 -9.03108 2.00000 72 -9.00178 2.00000 73 -8.98861 2.00000 74 -8.98394 2.00000 75 -8.97614 2.00000 76 -8.93473 2.00000 77 -8.92982 2.00000 78 -8.87556 2.00000 79 -8.86156 2.00000 80 -8.83968 2.00000 81 -8.82897 2.00000 82 -8.73836 2.00000 83 -8.72713 2.00000 84 -8.70367 2.00000 85 -8.68624 2.00000 86 -8.67629 2.00000 87 -8.65775 2.00000 88 -8.63541 2.00000 89 -8.57501 2.00000 90 -8.56515 2.00000 91 -8.50567 2.00000 92 -8.49710 2.00000 93 -8.43538 2.00000 94 -8.43499 2.00000 95 -8.41090 2.00000 96 -8.39832 2.00000 97 -8.38064 2.00000 98 -8.35401 2.00000 99 -8.29689 2.00000 100 -8.29070 2.00000 101 -8.26717 2.00000 102 -8.26147 2.00000 103 -8.25416 2.00000 104 -8.24643 2.00000 105 -8.23924 2.00000 106 -8.22703 2.00000 107 -8.18436 2.00000 108 -8.18086 2.00000 109 -8.15824 2.00000 110 -8.12752 2.00000 111 -8.10585 2.00000 112 -8.09770 2.00000 113 -8.08256 2.00000 114 -8.07643 2.00000 115 -8.06719 2.00000 116 -8.05381 2.00000 117 -8.03700 2.00000 118 -8.03209 2.00000 119 -8.00098 2.00000 120 -7.97391 2.00000 121 -7.94040 2.00000 122 -7.93234 2.00000 123 -7.91441 2.00000 124 -7.91262 2.00000 125 -7.69318 2.00000 126 -7.63348 2.00000 127 -7.59983 2.00000 128 -7.58465 2.00000 129 -7.57963 2.00000 130 -7.55692 2.00000 131 -7.55360 2.00000 132 -7.53651 2.00000 133 -7.52665 2.00000 134 -7.50144 2.00000 135 -7.48014 2.00000 136 -7.46045 2.00000 137 -7.45800 2.00000 138 -7.42914 2.00000 139 -7.40703 2.00000 140 -7.40555 2.00000 141 -7.38497 2.00000 142 -7.32969 2.00000 143 -7.31314 2.00000 144 -7.29114 2.00000 145 -7.27699 2.00000 146 -7.26565 2.00000 147 -7.25666 2.00000 148 -7.24326 2.00000 149 -7.24137 2.00000 150 -7.21013 2.00000 151 -7.18803 2.00000 152 -7.16936 2.00000 153 -7.15872 2.00000 154 -7.15291 2.00000 155 -7.14245 2.00000 156 -7.10955 2.00000 157 -7.09999 2.00000 158 -7.04638 2.00000 159 -7.04185 2.00000 160 -7.02350 2.00000 161 -7.01169 2.00000 162 -7.00583 2.00000 163 -6.98695 2.00000 164 -6.98172 2.00000 165 -6.98044 2.00000 166 -6.95820 2.00000 167 -6.95796 2.00000 168 -6.93806 2.00000 169 -6.93571 2.00000 170 -6.93204 2.00000 171 -6.92728 2.00000 172 -6.92512 2.00000 173 -6.92179 2.00000 174 -6.90854 2.00000 175 -6.89836 2.00000 176 -6.89655 2.00000 177 -6.88666 2.00000 178 -6.88065 2.00000 179 -6.87961 2.00000 180 -6.87132 2.00000 181 -6.86340 2.00000 182 -6.85557 2.00000 183 -6.85536 2.00000 184 -6.84716 2.00000 185 -6.84381 2.00000 186 -6.80821 2.00000 187 -6.79208 2.00000 188 -6.76884 2.00000 189 -6.74504 2.00000 190 -6.66238 2.00000 191 -6.63986 2.00000 192 -6.61724 2.00000 193 -6.59310 2.00000 194 -6.58479 2.00000 195 -6.57427 2.00000 196 -6.56397 2.00000 197 -6.55312 2.00000 198 -6.51244 2.00000 199 -6.46629 2.00000 200 -6.44517 2.00000 201 -6.35803 2.00000 202 -6.35642 2.00000 203 -6.35191 2.00000 204 -6.30578 2.00000 205 -5.93821 2.00000 206 -5.90545 2.00000 207 -5.73342 2.00000 208 -5.72338 2.00000 209 -5.70782 2.00000 210 -5.54808 2.00000 211 -5.17246 2.00000 212 -4.54655 2.00000 213 -4.41287 1.98063 214 -4.32031 0.01935 215 -4.24916 0.00002 216 -4.10931 0.00000 217 -4.00957 0.00000 218 -3.97856 0.00000 219 -3.76874 0.00000 220 -3.65281 0.00000 221 -3.61205 0.00000 222 -3.51957 0.00000 223 -2.98133 0.00000 224 -2.90411 0.00000 225 -2.37707 0.00000 226 -2.25232 0.00000 227 -2.14030 0.00000 228 -2.12622 0.00000 229 -1.88180 0.00000 230 -1.85881 0.00000 231 -1.56117 0.00000 232 -1.33069 0.00000 233 -1.08941 0.00000 234 -1.07253 0.00000 235 -0.52502 0.00000 236 -0.49645 0.00000 237 -0.28628 0.00000 238 -0.23300 0.00000 239 0.51167 0.00000 240 0.58559 0.00000 241 0.75936 0.00000 242 0.81812 0.00000 243 1.00245 0.00000 244 1.13590 0.00000 245 1.20067 0.00000 246 1.25213 0.00000 247 1.29259 0.00000 248 1.51428 0.00000 249 1.65254 0.00000 Total Charge: 0.000000 electrons Dipole Moment: [-0.30416473 -0.0630595 -0.05862572] Forces in eV/Ang: 0 Au 0.03590 -0.04375 -0.04814 1 Au 0.00469 -0.00344 -0.01411 2 Au -0.02165 0.02199 0.01769 3 Au 0.04611 -0.00665 -0.01018 4 Au -0.02320 0.02050 0.02178 5 Au 0.02435 -0.02145 0.00903 6 Au 0.03394 -0.01518 0.00142 7 Au -0.01361 0.01393 0.00743 8 Au -0.00575 0.01192 0.01523 9 Au 0.00299 0.00214 0.00866 10 Au 0.02342 -0.00713 0.01022 11 Au -0.03691 0.00883 0.02760 12 Au -0.00876 -0.01755 -0.00709 13 Au -0.01086 0.00278 -0.00456 14 Au 0.00555 0.00663 0.01923 15 Au -0.01288 0.03105 0.01030 16 Au 0.00411 0.00848 0.00501 17 Au -0.01103 -0.01680 -0.00055 18 Au 0.00773 0.00842 0.00163 19 Au -0.01215 0.03347 -0.00919 20 Au -0.00107 0.00881 -0.00207 21 Au 0.00546 0.00848 0.00418 22 Au -0.00152 0.03978 0.02065 23 Au 0.00910 -0.00329 0.02239 24 Au -0.01550 -0.00487 0.00105 25 Au 0.00188 0.00201 -0.00815 26 Au 0.03124 -0.03192 0.04004 27 Au -0.01240 0.02030 -0.00525 28 Au -0.01666 -0.00801 -0.00166 29 Au -0.00395 0.00140 0.00252 30 Au 0.03457 0.01494 0.00464 31 Au 0.02219 -0.02034 -0.04231 32 Au 0.00886 -0.05126 -0.02058 33 Au 0.00167 0.01698 0.01781 34 Au -0.00813 -0.01399 -0.01100 35 Au -0.01408 0.00774 -0.00424 36 Au -0.00478 -0.00365 0.01027 37 Au 0.00266 -0.00178 0.00510 38 C 0.31043 0.27649 0.18009 39 O -0.42627 -0.28174 -0.23733 Forces in eV/Ang: 0 Au 0.03590 -0.04375 -0.04814 1 Au 0.00469 -0.00344 -0.01411 2 Au -0.02165 0.02199 0.01769 3 Au 0.04611 -0.00665 -0.01018 4 Au -0.02320 0.02050 0.02178 5 Au 0.02435 -0.02145 0.00903 6 Au 0.03394 -0.01518 0.00142 7 Au -0.01361 0.01393 0.00743 8 Au -0.00575 0.01192 0.01523 9 Au 0.00299 0.00214 0.00866 10 Au 0.02342 -0.00713 0.01022 11 Au -0.03691 0.00883 0.02760 12 Au -0.00876 -0.01755 -0.00709 13 Au -0.01086 0.00278 -0.00456 14 Au 0.00555 0.00663 0.01923 15 Au -0.01288 0.03105 0.01030 16 Au 0.00411 0.00848 0.00501 17 Au -0.01103 -0.01680 -0.00055 18 Au 0.00773 0.00842 0.00163 19 Au -0.01215 0.03347 -0.00919 20 Au -0.00107 0.00881 -0.00207 21 Au 0.00546 0.00848 0.00418 22 Au -0.00152 0.03978 0.02065 23 Au 0.00910 -0.00329 0.02239 24 Au -0.01550 -0.00487 0.00105 25 Au 0.00188 0.00201 -0.00815 26 Au 0.03124 -0.03192 0.04004 27 Au -0.01240 0.02030 -0.00525 28 Au -0.01666 -0.00801 -0.00166 29 Au -0.00395 0.00140 0.00252 30 Au 0.03457 0.01494 0.00464 31 Au 0.02219 -0.02034 -0.04231 32 Au 0.00886 -0.05126 -0.02058 33 Au 0.00167 0.01698 0.01781 34 Au -0.00813 -0.01399 -0.01100 35 Au -0.01408 0.00774 -0.00424 36 Au -0.00478 -0.00365 0.01027 37 Au 0.00266 -0.00178 0.00510 38 C 0.31043 0.27649 0.18009 39 O -0.42627 -0.28174 -0.23733 Positions: 0 Au 11.0634 10.0563 10.0555 1 Au 7.0908 10.0270 10.0354 2 Au 8.9768 12.0295 10.0401 3 Au 9.1040 8.0280 10.0185 4 Au 8.9808 10.0314 12.0335 5 Au 9.1030 10.0249 8.0277 6 Au 8.9442 12.0482 14.0747 7 Au 9.1039 12.0659 5.9861 8 Au 9.0316 8.0102 14.0271 9 Au 9.1455 7.9960 5.9798 10 Au 13.1769 10.0178 12.0996 11 Au 13.1239 10.0399 8.0332 12 Au 5.0621 9.9864 12.0271 13 Au 5.1702 9.9862 7.9975 14 Au 11.0068 13.9874 10.0633 15 Au 11.1061 6.0022 10.0440 16 Au 6.9728 14.0860 9.9910 17 Au 7.1630 5.9529 10.0310 18 Au 8.9456 14.0711 12.0506 19 Au 9.0326 14.0216 8.0209 20 Au 9.1024 5.9891 12.0650 21 Au 9.1446 5.9814 7.9884 22 Au 11.0078 10.0514 13.9890 23 Au 11.1089 10.0511 6.0072 24 Au 6.9774 9.9891 14.0842 25 Au 7.1597 10.0334 5.9511 26 Au 13.1762 12.1103 10.0185 27 Au 13.1191 8.0258 10.0378 28 Au 5.0650 12.0244 9.9830 29 Au 5.1655 7.9950 9.9877 30 Au 11.1048 12.1703 12.1782 31 Au 11.2077 12.1396 7.9580 32 Au 11.2081 7.9541 12.1369 33 Au 11.2310 7.9269 7.9240 34 Au 6.8489 12.1774 12.1778 35 Au 6.8723 12.2315 7.7661 36 Au 6.8693 7.7649 12.2315 37 Au 7.0068 7.8354 7.8328 38 C 14.6119 11.5857 11.5936 39 O 15.5758 12.0808 12.0780 .------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | Au | | | Au Au Au | | | Au Au | | | Au O | | | Au AuAu Au Au C | | | AAu Au Au Au | | | Au Au Au | | | Au | | | Au Au Au AuAu | | | AuAu Au Au Au | | | AuAu | | | Au Au Au | | | Au | | .--------------Au--------------------------------. | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / |/ / *------------------------------------------------* Unit Cell: Periodic Length Points Spacing ----------------------------------------- x-axis no 20.0000 112 0.1786 y-axis no 20.0000 112 0.1786 z-axis no 20.0000 112 0.1786 Using the PBE Exchange-Correlation Functional. Spin-Paired Calculation Au-setup: name : Gold id : b12133f335f6ca0d89c4b1ccaa844e9a Z : 79 valence: 11 core : 68 charge : 0.0 file : /home/camp/askhl/setups/Au.PBE.gz cutoffs: 1.32(comp), 2.33(filt), 2.81(core), lmax=2 valence states: energy radius 6s(1) -5.728 1.323 6p(0) -0.775 1.323 5d(10) -6.891 1.323 *s 21.484 1.323 *p 26.436 1.323 *d 20.321 1.323 C-setup: name : Carbon id : 4aa54d4b901d75f77cc0ea3eec22967b Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/camp/askhl/setups/C.PBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2) -13.751 0.635 2p(2) -5.284 0.635 *s 13.461 0.635 *p 21.927 0.635 *d 0.000 0.635 O-setup: name : Oxygen id : c7d727ddbf81696289a2bba6bb064aec Z : 8 valence: 6 core : 2 charge : 0.0 file : /home/camp/askhl/setups/O.PBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -23.961 0.741 2p(4) -9.029 0.741 *s 3.251 0.741 *p 18.182 0.741 *d 0.000 0.741 Total Charge: 0.000000 Fermi Temperature: 0.010000 Mode: lcao Eigen Solver: lcao (direct) Diagonalizer: Lapack Inverse Cholesky: Lapack Poisson Solver: GaussSeidel (Mehrstellen finite-difference stencil) Interpolation: 6th Order Reference Energy: -19633809.731714 Gamma Point Calculation Using Domain Decomposition: 2 x 2 x 1 1 k-point in the Irreducible Part of the Brillouin Zone (total: 1) Linear Mixing Parameter: 0.1 Pulay Mixing with 5 Old Densities Damping of Long Wave Oscillations: 100 Convergence Criteria: Total Energy Change per Atom: 0.001 eV / atom Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 250 Bands to Converge: Occupied States Only Number of Valence Electrons: 428 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 09:01:58 -79.08091 2 5 iter: 2 09:02:18 -3.4 -79.07838 3 3 iter: 3 09:02:37 -3.7 -79.07827 2 2 iter: 4 09:02:55 -3.9 -79.07823 2 2 iter: 5 09:03:14 -4.1 -79.07799 2 2 ------------------------------------ Converged After 5 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -19633809.73171) ------------------------- Kinetic: -483.89946 Potential: +460.48109 External: +0.00000 XC: -56.97071 Entropy (-ST): -0.00184 Local: +1.31202 ------------------------- Free Energy: -79.07891 Zero Kelvin: -79.07799 Fermi Level: -4.36418280801 Band Eigenvalues Occupancy 0 -27.90627 2.00000 1 -14.54788 2.00000 2 -12.94256 2.00000 3 -11.95450 2.00000 4 -11.75306 2.00000 5 -11.74215 2.00000 6 -11.59618 2.00000 7 -11.41679 2.00000 8 -11.01354 2.00000 9 -10.97244 2.00000 10 -10.94058 2.00000 11 -10.89141 2.00000 12 -10.82900 2.00000 13 -10.74498 2.00000 14 -10.71191 2.00000 15 -10.69803 2.00000 16 -10.66645 2.00000 17 -10.63375 2.00000 18 -10.63214 2.00000 19 -10.46394 2.00000 20 -10.45085 2.00000 21 -10.43724 2.00000 22 -10.31300 2.00000 23 -10.27815 2.00000 24 -10.26773 2.00000 25 -10.14490 2.00000 26 -10.12629 2.00000 27 -10.12042 2.00000 28 -10.05401 2.00000 29 -10.03601 2.00000 30 -10.00463 2.00000 31 -9.99267 2.00000 32 -9.94896 2.00000 33 -9.94366 2.00000 34 -9.92723 2.00000 35 -9.90767 2.00000 36 -9.89313 2.00000 37 -9.88228 2.00000 38 -9.88152 2.00000 39 -9.87092 2.00000 40 -9.85682 2.00000 41 -9.84837 2.00000 42 -9.83780 2.00000 43 -9.77718 2.00000 44 -9.74335 2.00000 45 -9.72255 2.00000 46 -9.64521 2.00000 47 -9.63501 2.00000 48 -9.50743 2.00000 49 -9.50452 2.00000 50 -9.48068 2.00000 51 -9.47334 2.00000 52 -9.47077 2.00000 53 -9.44420 2.00000 54 -9.35960 2.00000 55 -9.25135 2.00000 56 -9.23652 2.00000 57 -9.22704 2.00000 58 -9.20891 2.00000 59 -9.19119 2.00000 60 -9.17462 2.00000 61 -9.14354 2.00000 62 -9.14070 2.00000 63 -9.13054 2.00000 64 -9.12383 2.00000 65 -9.11178 2.00000 66 -9.10184 2.00000 67 -9.08637 2.00000 68 -9.08027 2.00000 69 -9.07362 2.00000 70 -9.03739 2.00000 71 -9.02856 2.00000 72 -9.00081 2.00000 73 -8.98636 2.00000 74 -8.98066 2.00000 75 -8.97485 2.00000 76 -8.93291 2.00000 77 -8.92783 2.00000 78 -8.87304 2.00000 79 -8.85975 2.00000 80 -8.83728 2.00000 81 -8.82740 2.00000 82 -8.73678 2.00000 83 -8.72727 2.00000 84 -8.70216 2.00000 85 -8.68389 2.00000 86 -8.67316 2.00000 87 -8.65346 2.00000 88 -8.63565 2.00000 89 -8.57397 2.00000 90 -8.56215 2.00000 91 -8.50316 2.00000 92 -8.49567 2.00000 93 -8.43496 2.00000 94 -8.43311 2.00000 95 -8.40858 2.00000 96 -8.39821 2.00000 97 -8.37655 2.00000 98 -8.35117 2.00000 99 -8.29374 2.00000 100 -8.28870 2.00000 101 -8.26364 2.00000 102 -8.25985 2.00000 103 -8.25390 2.00000 104 -8.24392 2.00000 105 -8.23703 2.00000 106 -8.22477 2.00000 107 -8.18138 2.00000 108 -8.17832 2.00000 109 -8.15565 2.00000 110 -8.12570 2.00000 111 -8.10532 2.00000 112 -8.09468 2.00000 113 -8.07901 2.00000 114 -8.07192 2.00000 115 -8.06649 2.00000 116 -8.05244 2.00000 117 -8.03438 2.00000 118 -8.02931 2.00000 119 -7.99899 2.00000 120 -7.96942 2.00000 121 -7.93837 2.00000 122 -7.93209 2.00000 123 -7.91368 2.00000 124 -7.90853 2.00000 125 -7.69304 2.00000 126 -7.63107 2.00000 127 -7.59714 2.00000 128 -7.58276 2.00000 129 -7.57767 2.00000 130 -7.55553 2.00000 131 -7.55373 2.00000 132 -7.53502 2.00000 133 -7.52673 2.00000 134 -7.49798 2.00000 135 -7.47874 2.00000 136 -7.45878 2.00000 137 -7.45585 2.00000 138 -7.42683 2.00000 139 -7.40420 2.00000 140 -7.40200 2.00000 141 -7.38154 2.00000 142 -7.32747 2.00000 143 -7.31121 2.00000 144 -7.28888 2.00000 145 -7.27490 2.00000 146 -7.26312 2.00000 147 -7.25450 2.00000 148 -7.24276 2.00000 149 -7.23932 2.00000 150 -7.20938 2.00000 151 -7.18584 2.00000 152 -7.16697 2.00000 153 -7.15692 2.00000 154 -7.15156 2.00000 155 -7.13934 2.00000 156 -7.10677 2.00000 157 -7.09880 2.00000 158 -7.04426 2.00000 159 -7.04111 2.00000 160 -7.02168 2.00000 161 -7.00968 2.00000 162 -7.00382 2.00000 163 -6.98599 2.00000 164 -6.97951 2.00000 165 -6.97898 2.00000 166 -6.95624 2.00000 167 -6.95605 2.00000 168 -6.93586 2.00000 169 -6.93381 2.00000 170 -6.93000 2.00000 171 -6.92580 2.00000 172 -6.92300 2.00000 173 -6.91961 2.00000 174 -6.90700 2.00000 175 -6.89657 2.00000 176 -6.89459 2.00000 177 -6.88505 2.00000 178 -6.87968 2.00000 179 -6.87831 2.00000 180 -6.86961 2.00000 181 -6.86167 2.00000 182 -6.85293 2.00000 183 -6.85268 2.00000 184 -6.84592 2.00000 185 -6.84194 2.00000 186 -6.80612 2.00000 187 -6.79073 2.00000 188 -6.76722 2.00000 189 -6.74351 2.00000 190 -6.66029 2.00000 191 -6.63760 2.00000 192 -6.61512 2.00000 193 -6.59039 2.00000 194 -6.58263 2.00000 195 -6.57134 2.00000 196 -6.56235 2.00000 197 -6.55203 2.00000 198 -6.51031 2.00000 199 -6.46433 2.00000 200 -6.44341 2.00000 201 -6.35542 2.00000 202 -6.35428 2.00000 203 -6.34925 2.00000 204 -6.30339 2.00000 205 -5.93751 2.00000 206 -5.90446 2.00000 207 -5.73206 2.00000 208 -5.72170 2.00000 209 -5.70719 2.00000 210 -5.54869 2.00000 211 -5.16842 2.00000 212 -4.54157 2.00000 213 -4.41256 1.98428 214 -4.31579 0.01570 215 -4.24592 0.00001 216 -4.10852 0.00000 217 -4.01005 0.00000 218 -3.97620 0.00000 219 -3.77010 0.00000 220 -3.65268 0.00000 221 -3.60986 0.00000 222 -3.51575 0.00000 223 -2.97700 0.00000 224 -2.89691 0.00000 225 -2.37556 0.00000 226 -2.25249 0.00000 227 -2.12710 0.00000 228 -2.12325 0.00000 229 -1.88008 0.00000 230 -1.85825 0.00000 231 -1.56025 0.00000 232 -1.32820 0.00000 233 -1.08571 0.00000 234 -1.07120 0.00000 235 -0.52227 0.00000 236 -0.49247 0.00000 237 -0.27999 0.00000 238 -0.22927 0.00000 239 0.51277 0.00000 240 0.58959 0.00000 241 0.76044 0.00000 242 0.81920 0.00000 243 1.00594 0.00000 244 1.13881 0.00000 245 1.20169 0.00000 246 1.25295 0.00000 247 1.29415 0.00000 248 1.52145 0.00000 249 1.65558 0.00000 Total Charge: -0.000000 electrons Dipole Moment: [-0.28969068 -0.05795403 -0.05398658] Forces in eV/Ang: 0 Au 0.00321 -0.00411 -0.00562 1 Au -0.00720 -0.01621 -0.02534 2 Au 0.02253 0.00749 0.00596 3 Au 0.03077 -0.00134 0.00166 4 Au 0.01499 0.01249 0.00351 5 Au 0.01357 -0.00328 0.00760 6 Au 0.01346 -0.00184 -0.00787 7 Au -0.00968 0.00861 0.00842 8 Au 0.00031 0.01768 0.00843 9 Au 0.00638 -0.00670 0.00211 10 Au -0.00128 -0.03105 0.01599 11 Au -0.00814 0.01015 0.01882 12 Au -0.00679 -0.02211 -0.00540 13 Au -0.00697 0.00583 -0.00019 14 Au 0.00533 -0.01237 0.00068 15 Au -0.01224 0.01851 -0.00132 16 Au -0.00816 0.00194 0.00589 17 Au -0.00612 -0.01134 -0.00409 18 Au 0.00214 0.00032 0.00892 19 Au -0.00063 0.01763 -0.00055 20 Au -0.00309 -0.00347 -0.00239 21 Au 0.00653 0.00151 -0.00777 22 Au 0.00333 0.01622 -0.00383 23 Au 0.00257 -0.00920 0.01137 24 Au -0.02238 -0.00170 0.00151 25 Au 0.00648 0.00167 -0.01073 26 Au 0.01251 -0.01747 0.00613 27 Au 0.00797 0.02079 0.00450 28 Au -0.00823 -0.00463 -0.00733 29 Au 0.00514 0.00229 0.00339 30 Au 0.01539 -0.00156 -0.01083 31 Au 0.00437 0.00428 -0.01423 32 Au 0.00426 -0.01642 0.00032 33 Au -0.00458 -0.00506 -0.00335 34 Au -0.00681 -0.00428 0.00421 35 Au -0.02125 0.00013 0.01413 36 Au -0.01488 0.01749 0.00600 37 Au -0.01105 -0.01150 0.00132 38 C 0.07926 0.02793 -0.00455 39 O -0.08834 -0.10586 -0.09087 Forces in eV/Ang: 0 Au 0.00321 -0.00411 -0.00562 1 Au -0.00720 -0.01621 -0.02534 2 Au 0.02253 0.00749 0.00596 3 Au 0.03077 -0.00134 0.00166 4 Au 0.01499 0.01249 0.00351 5 Au 0.01357 -0.00328 0.00760 6 Au 0.01346 -0.00184 -0.00787 7 Au -0.00968 0.00861 0.00842 8 Au 0.00031 0.01768 0.00843 9 Au 0.00638 -0.00670 0.00211 10 Au -0.00128 -0.03105 0.01599 11 Au -0.00814 0.01015 0.01882 12 Au -0.00679 -0.02211 -0.00540 13 Au -0.00697 0.00583 -0.00019 14 Au 0.00533 -0.01237 0.00068 15 Au -0.01224 0.01851 -0.00132 16 Au -0.00816 0.00194 0.00589 17 Au -0.00612 -0.01134 -0.00409 18 Au 0.00214 0.00032 0.00892 19 Au -0.00063 0.01763 -0.00055 20 Au -0.00309 -0.00347 -0.00239 21 Au 0.00653 0.00151 -0.00777 22 Au 0.00333 0.01622 -0.00383 23 Au 0.00257 -0.00920 0.01137 24 Au -0.02238 -0.00170 0.00151 25 Au 0.00648 0.00167 -0.01073 26 Au 0.01251 -0.01747 0.00613 27 Au 0.00797 0.02079 0.00450 28 Au -0.00823 -0.00463 -0.00733 29 Au 0.00514 0.00229 0.00339 30 Au 0.01539 -0.00156 -0.01083 31 Au 0.00437 0.00428 -0.01423 32 Au 0.00426 -0.01642 0.00032 33 Au -0.00458 -0.00506 -0.00335 34 Au -0.00681 -0.00428 0.00421 35 Au -0.02125 0.00013 0.01413 36 Au -0.01488 0.01749 0.00600 37 Au -0.01105 -0.01150 0.00132 38 C 0.07926 0.02793 -0.00455 39 O -0.08834 -0.10586 -0.09087 Positions: 0 Au 11.0635 10.0594 10.0586 1 Au 7.0902 10.0281 10.0364 2 Au 8.9708 12.0318 10.0415 3 Au 9.1045 8.0285 10.0190 4 Au 8.9759 10.0324 12.0357 5 Au 9.1041 10.0247 8.0293 6 Au 8.9424 12.0472 14.0762 7 Au 9.1023 12.0655 5.9898 8 Au 9.0300 8.0128 14.0291 9 Au 9.1480 7.9965 5.9798 10 Au 13.1831 10.0150 12.0924 11 Au 13.1222 10.0419 8.0363 12 Au 5.0608 9.9842 12.0268 13 Au 5.1705 9.9852 7.9956 14 Au 11.0066 13.9877 10.0652 15 Au 11.1067 6.0055 10.0471 16 Au 6.9674 14.0871 9.9914 17 Au 7.1627 5.9513 10.0291 18 Au 8.9444 14.0715 12.0506 19 Au 9.0291 14.0246 8.0229 20 Au 9.1036 5.9977 12.0641 21 Au 9.1482 5.9820 7.9900 22 Au 11.0095 10.0548 13.9890 23 Au 11.1102 10.0528 6.0100 24 Au 6.9741 9.9880 14.0846 25 Au 7.1596 10.0319 5.9516 26 Au 13.1816 12.1047 10.0165 27 Au 13.1168 8.0293 10.0380 28 Au 5.0620 12.0236 9.9819 29 Au 5.1651 7.9944 9.9858 30 Au 11.1029 12.1725 12.1793 31 Au 11.2047 12.1410 7.9615 32 Au 11.2089 7.9569 12.1397 33 Au 11.2323 7.9293 7.9258 34 Au 6.8483 12.1754 12.1759 35 Au 6.8700 12.2338 7.7623 36 Au 6.8681 7.7598 12.2319 37 Au 7.0154 7.8408 7.8376 38 C 14.6305 11.5686 11.5826 39 O 15.5992 12.0576 12.0553 .------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | Au | | | Au Au Au | | | Au Au | | | Au O | | | Au AuAu Au Au C | | | AAu Au Au Au | | | Au Au Au | | | Au | | | Au Au Au AuAu | | | AuAu Au Au Au | | | Au AuAu | | | Au Au | | | Au | | .--------------Au--------------------------------. | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / |/ / *------------------------------------------------* Unit Cell: Periodic Length Points Spacing ----------------------------------------- x-axis no 20.0000 112 0.1786 y-axis no 20.0000 112 0.1786 z-axis no 20.0000 112 0.1786 Using the PBE Exchange-Correlation Functional. Spin-Paired Calculation Au-setup: name : Gold id : b12133f335f6ca0d89c4b1ccaa844e9a Z : 79 valence: 11 core : 68 charge : 0.0 file : /home/camp/askhl/setups/Au.PBE.gz cutoffs: 1.32(comp), 2.33(filt), 2.81(core), lmax=2 valence states: energy radius 6s(1) -5.728 1.323 6p(0) -0.775 1.323 5d(10) -6.891 1.323 *s 21.484 1.323 *p 26.436 1.323 *d 20.321 1.323 C-setup: name : Carbon id : 4aa54d4b901d75f77cc0ea3eec22967b Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/camp/askhl/setups/C.PBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2) -13.751 0.635 2p(2) -5.284 0.635 *s 13.461 0.635 *p 21.927 0.635 *d 0.000 0.635 O-setup: name : Oxygen id : c7d727ddbf81696289a2bba6bb064aec Z : 8 valence: 6 core : 2 charge : 0.0 file : /home/camp/askhl/setups/O.PBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -23.961 0.741 2p(4) -9.029 0.741 *s 3.251 0.741 *p 18.182 0.741 *d 0.000 0.741 Total Charge: 0.000000 Fermi Temperature: 0.010000 Mode: lcao Eigen Solver: lcao (direct) Diagonalizer: Lapack Inverse Cholesky: Lapack Poisson Solver: GaussSeidel (Mehrstellen finite-difference stencil) Interpolation: 6th Order Reference Energy: -19633809.731714 Gamma Point Calculation Using Domain Decomposition: 2 x 2 x 1 1 k-point in the Irreducible Part of the Brillouin Zone (total: 1) Linear Mixing Parameter: 0.1 Pulay Mixing with 5 Old Densities Damping of Long Wave Oscillations: 100 Convergence Criteria: Total Energy Change per Atom: 0.001 eV / atom Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 250 Bands to Converge: Occupied States Only Number of Valence Electrons: 428 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 09:04:07 -79.07845 2 5 iter: 2 09:04:25 -3.5 -79.07693 2 2 iter: 3 09:04:44 -3.7 -79.07709 2 2 iter: 4 09:05:02 -3.9 -79.07704 2 2 iter: 5 09:05:21 -4.2 -79.07698 2 2 ------------------------------------ Converged After 5 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -19633809.73171) ------------------------- Kinetic: -483.23910 Potential: +459.91959 External: +0.00000 XC: -57.08283 Entropy (-ST): -0.00167 Local: +1.32619 ------------------------- Free Energy: -79.07782 Zero Kelvin: -79.07698 Fermi Level: -4.36287341027 Band Eigenvalues Occupancy 0 -27.97702 2.00000 1 -14.54724 2.00000 2 -12.94176 2.00000 3 -11.97105 2.00000 4 -11.75643 2.00000 5 -11.74181 2.00000 6 -11.59997 2.00000 7 -11.43999 2.00000 8 -11.05013 2.00000 9 -10.97011 2.00000 10 -10.94016 2.00000 11 -10.89439 2.00000 12 -10.82754 2.00000 13 -10.74397 2.00000 14 -10.70870 2.00000 15 -10.70135 2.00000 16 -10.66200 2.00000 17 -10.63585 2.00000 18 -10.63484 2.00000 19 -10.46351 2.00000 20 -10.44881 2.00000 21 -10.43627 2.00000 22 -10.31204 2.00000 23 -10.27964 2.00000 24 -10.26648 2.00000 25 -10.14614 2.00000 26 -10.12691 2.00000 27 -10.12220 2.00000 28 -10.05137 2.00000 29 -10.03756 2.00000 30 -10.00279 2.00000 31 -9.99360 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2.00000 82 -8.73531 2.00000 83 -8.72502 2.00000 84 -8.70052 2.00000 85 -8.68423 2.00000 86 -8.67207 2.00000 87 -8.65103 2.00000 88 -8.63555 2.00000 89 -8.57342 2.00000 90 -8.55987 2.00000 91 -8.50090 2.00000 92 -8.49415 2.00000 93 -8.43605 2.00000 94 -8.43175 2.00000 95 -8.40681 2.00000 96 -8.39855 2.00000 97 -8.37904 2.00000 98 -8.34744 2.00000 99 -8.28992 2.00000 100 -8.28603 2.00000 101 -8.26285 2.00000 102 -8.25946 2.00000 103 -8.25337 2.00000 104 -8.24111 2.00000 105 -8.23682 2.00000 106 -8.22345 2.00000 107 -8.17949 2.00000 108 -8.17550 2.00000 109 -8.15474 2.00000 110 -8.12635 2.00000 111 -8.10722 2.00000 112 -8.09607 2.00000 113 -8.07745 2.00000 114 -8.07041 2.00000 115 -8.06722 2.00000 116 -8.05343 2.00000 117 -8.03655 2.00000 118 -8.02623 2.00000 119 -8.00103 2.00000 120 -7.96759 2.00000 121 -7.93753 2.00000 122 -7.93206 2.00000 123 -7.91370 2.00000 124 -7.90492 2.00000 125 -7.69373 2.00000 126 -7.62938 2.00000 127 -7.59717 2.00000 128 -7.57955 2.00000 129 -7.57628 2.00000 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2.00000 178 -6.87930 2.00000 179 -6.87739 2.00000 180 -6.86749 2.00000 181 -6.85939 2.00000 182 -6.85062 2.00000 183 -6.84982 2.00000 184 -6.84427 2.00000 185 -6.83903 2.00000 186 -6.80400 2.00000 187 -6.78819 2.00000 188 -6.76559 2.00000 189 -6.74105 2.00000 190 -6.65896 2.00000 191 -6.63568 2.00000 192 -6.61429 2.00000 193 -6.58779 2.00000 194 -6.58043 2.00000 195 -6.56900 2.00000 196 -6.56128 2.00000 197 -6.55223 2.00000 198 -6.50794 2.00000 199 -6.46174 2.00000 200 -6.44175 2.00000 201 -6.35329 2.00000 202 -6.35316 2.00000 203 -6.34788 2.00000 204 -6.29983 2.00000 205 -5.93625 2.00000 206 -5.90328 2.00000 207 -5.72884 2.00000 208 -5.71855 2.00000 209 -5.70610 2.00000 210 -5.54631 2.00000 211 -5.17271 2.00000 212 -4.53846 2.00000 213 -4.41240 1.98596 214 -4.31334 0.01402 215 -4.24442 0.00001 216 -4.10659 0.00000 217 -4.00491 0.00000 218 -3.97482 0.00000 219 -3.76646 0.00000 220 -3.64974 0.00000 221 -3.60609 0.00000 222 -3.51408 0.00000 223 -2.97660 0.00000 224 -2.89667 0.00000 225 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-0.01008 13 Au -0.00574 0.01478 0.00902 14 Au 0.01702 -0.03038 0.00011 15 Au -0.00023 0.01197 -0.01099 16 Au -0.00677 0.00726 0.00241 17 Au -0.00664 -0.01376 -0.00139 18 Au -0.01020 0.00453 0.01235 19 Au 0.00381 0.01498 0.00320 20 Au -0.00702 -0.03323 0.00398 21 Au 0.00555 -0.00507 -0.01291 22 Au 0.00942 0.01258 -0.02266 23 Au 0.00037 -0.00771 0.00651 24 Au -0.02889 -0.00437 0.00819 25 Au 0.01227 0.00666 -0.01719 26 Au -0.01663 0.04168 0.03292 27 Au 0.01642 -0.01932 -0.00410 28 Au 0.00074 -0.01222 -0.01423 29 Au 0.01354 0.00234 0.01210 30 Au 0.04859 -0.01639 -0.02113 31 Au 0.00712 0.00482 -0.01020 32 Au 0.00667 -0.00196 0.00430 33 Au -0.00983 -0.01802 -0.01327 34 Au -0.01230 0.00284 0.01189 35 Au -0.03288 -0.00392 0.03649 36 Au -0.03522 0.04575 0.00548 37 Au -0.03598 -0.03005 -0.00655 38 C -0.21290 -0.00580 -0.10414 39 O 0.13918 0.01803 0.04746 Forces in eV/Ang: 0 Au -0.04166 0.00481 0.00584 1 Au -0.02745 -0.02834 -0.03741 2 Au 0.05247 0.00100 -0.00932 3 Au 0.03767 0.02380 0.01513 4 Au 0.04903 0.00113 -0.00703 5 Au 0.01669 0.01589 0.01371 6 Au 0.00871 0.00225 -0.00677 7 Au -0.00190 0.01422 0.00643 8 Au 0.00581 0.02863 0.01520 9 Au 0.01159 -0.00728 -0.00179 10 Au -0.03678 0.00764 0.07038 11 Au -0.00066 0.00688 -0.01423 12 Au -0.00378 -0.02886 -0.01008 13 Au -0.00574 0.01478 0.00902 14 Au 0.01702 -0.03038 0.00011 15 Au -0.00023 0.01197 -0.01099 16 Au -0.00677 0.00726 0.00241 17 Au -0.00664 -0.01376 -0.00139 18 Au -0.01020 0.00453 0.01235 19 Au 0.00381 0.01498 0.00320 20 Au -0.00702 -0.03323 0.00398 21 Au 0.00555 -0.00507 -0.01291 22 Au 0.00942 0.01258 -0.02266 23 Au 0.00037 -0.00771 0.00651 24 Au -0.02889 -0.00437 0.00819 25 Au 0.01227 0.00666 -0.01719 26 Au -0.01663 0.04168 0.03292 27 Au 0.01642 -0.01932 -0.00410 28 Au 0.00074 -0.01222 -0.01423 29 Au 0.01354 0.00234 0.01210 30 Au 0.04859 -0.01639 -0.02113 31 Au 0.00712 0.00482 -0.01020 32 Au 0.00667 -0.00196 0.00430 33 Au -0.00983 -0.01802 -0.01327 34 Au -0.01230 0.00284 0.01189 35 Au -0.03288 -0.00392 0.03649 36 Au -0.03522 0.04575 0.00548 37 Au -0.03598 -0.03005 -0.00655 38 C -0.21290 -0.00580 -0.10414 39 O 0.13918 0.01803 0.04746 Positions: 0 Au 11.0638 10.0576 10.0568 1 Au 7.0914 10.0265 10.0348 2 Au 8.9750 12.0301 10.0407 3 Au 9.1048 8.0277 10.0184 4 Au 8.9792 10.0319 12.0342 5 Au 9.1031 10.0251 8.0282 6 Au 8.9438 12.0486 14.0746 7 Au 9.1027 12.0668 5.9870 8 Au 9.0308 8.0114 14.0278 9 Au 9.1463 7.9960 5.9803 10 Au 13.1776 10.0171 12.0976 11 Au 13.1237 10.0407 8.0345 12 Au 5.0616 9.9850 12.0263 13 Au 5.1705 9.9855 7.9967 14 Au 11.0060 13.9867 10.0642 15 Au 11.1060 6.0037 10.0447 16 Au 6.9713 14.0864 9.9914 17 Au 7.1626 5.9524 10.0308 18 Au 8.9449 14.0709 12.0509 19 Au 9.0312 14.0233 8.0216 20 Au 9.1025 5.9919 12.0647 21 Au 9.1452 5.9818 7.9887 22 Au 11.0082 10.0524 13.9890 23 Au 11.1094 10.0514 6.0084 24 Au 6.9757 9.9898 14.0848 25 Au 7.1599 10.0333 5.9510 26 Au 13.1775 12.1082 10.0184 27 Au 13.1192 8.0271 10.0383 28 Au 5.0643 12.0239 9.9823 29 Au 5.1655 7.9947 9.9872 30 Au 11.1048 12.1710 12.1786 31 Au 11.2067 12.1397 7.9594 32 Au 11.2082 7.9549 12.1374 33 Au 11.2318 7.9278 7.9249 34 Au 6.8478 12.1772 12.1780 35 Au 6.8714 12.2319 7.7656 36 Au 6.8690 7.7641 12.2318 37 Au 7.0085 7.8359 7.8336 38 C 14.6203 11.5766 11.5867 39 O 15.6194 12.0367 12.0353 .------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | Au | | | Au Au Au | | | Au Au | | | Au O | | | Au AuAu Au Au C | | | AAu Au Au Au | | | Au Au Au | | | Au | | | Au Au Au AuAu | | | AuAu Au Au Au | | | AuAu | | | Au Au Au | | | Au | | .--------------Au--------------------------------. | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / |/ / *------------------------------------------------* Unit Cell: Periodic Length Points Spacing ----------------------------------------- x-axis no 20.0000 112 0.1786 y-axis no 20.0000 112 0.1786 z-axis no 20.0000 112 0.1786 Using the PBE Exchange-Correlation Functional. Spin-Paired Calculation Au-setup: name : Gold id : b12133f335f6ca0d89c4b1ccaa844e9a Z : 79 valence: 11 core : 68 charge : 0.0 file : /home/camp/askhl/setups/Au.PBE.gz cutoffs: 1.32(comp), 2.33(filt), 2.81(core), lmax=2 valence states: energy radius 6s(1) -5.728 1.323 6p(0) -0.775 1.323 5d(10) -6.891 1.323 *s 21.484 1.323 *p 26.436 1.323 *d 20.321 1.323 C-setup: name : Carbon id : 4aa54d4b901d75f77cc0ea3eec22967b Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/camp/askhl/setups/C.PBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2) -13.751 0.635 2p(2) -5.284 0.635 *s 13.461 0.635 *p 21.927 0.635 *d 0.000 0.635 O-setup: name : Oxygen id : c7d727ddbf81696289a2bba6bb064aec Z : 8 valence: 6 core : 2 charge : 0.0 file : /home/camp/askhl/setups/O.PBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -23.961 0.741 2p(4) -9.029 0.741 *s 3.251 0.741 *p 18.182 0.741 *d 0.000 0.741 Total Charge: 0.000000 Fermi Temperature: 0.010000 Mode: lcao Eigen Solver: lcao (direct) Diagonalizer: Lapack Inverse Cholesky: Lapack Poisson Solver: GaussSeidel (Mehrstellen finite-difference stencil) Interpolation: 6th Order Reference Energy: -19633809.731714 Gamma Point Calculation Using Domain Decomposition: 2 x 2 x 1 1 k-point in the Irreducible Part of the Brillouin Zone (total: 1) Linear Mixing Parameter: 0.1 Pulay Mixing with 5 Old Densities Damping of Long Wave Oscillations: 100 Convergence Criteria: Total Energy Change per Atom: 0.001 eV / atom Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 250 Bands to Converge: Occupied States Only Number of Valence Electrons: 428 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 09:06:13 -79.08197 3 5 iter: 2 09:06:33 -3.5 -79.08133 3 3 iter: 3 09:06:51 -3.8 -79.08104 2 2 iter: 4 09:07:10 -3.9 -79.08058 2 2 iter: 5 09:07:28 -4.1 -79.08009 2 2 ------------------------------------ Converged After 5 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -19633809.73171) ------------------------- Kinetic: -484.47262 Potential: +461.05323 External: +0.00000 XC: -56.93047 Entropy (-ST): -0.00183 Local: +1.27070 ------------------------- Free Energy: -79.08100 Zero Kelvin: -79.08009 Fermi Level: -4.3637026675 Band Eigenvalues Occupancy 0 -27.88245 2.00000 1 -14.54280 2.00000 2 -12.94122 2.00000 3 -11.94906 2.00000 4 -11.75313 2.00000 5 -11.73963 2.00000 6 -11.59390 2.00000 7 -11.40331 2.00000 8 -11.00360 2.00000 9 -10.97011 2.00000 10 -10.93965 2.00000 11 -10.89240 2.00000 12 -10.82758 2.00000 13 -10.74387 2.00000 14 -10.71113 2.00000 15 -10.69892 2.00000 16 -10.66449 2.00000 17 -10.63422 2.00000 18 -10.63032 2.00000 19 -10.46312 2.00000 20 -10.44942 2.00000 21 -10.43615 2.00000 22 -10.31170 2.00000 23 -10.27816 2.00000 24 -10.26833 2.00000 25 -10.14581 2.00000 26 -10.12640 2.00000 27 -10.11935 2.00000 28 -10.05339 2.00000 29 -10.03722 2.00000 30 -10.00513 2.00000 31 -9.99385 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130 -7.55590 2.00000 131 -7.55398 2.00000 132 -7.53465 2.00000 133 -7.52755 2.00000 134 -7.49775 2.00000 135 -7.48053 2.00000 136 -7.45897 2.00000 137 -7.45505 2.00000 138 -7.42685 2.00000 139 -7.40467 2.00000 140 -7.40154 2.00000 141 -7.38104 2.00000 142 -7.32762 2.00000 143 -7.31138 2.00000 144 -7.28876 2.00000 145 -7.27482 2.00000 146 -7.26213 2.00000 147 -7.25446 2.00000 148 -7.24287 2.00000 149 -7.23990 2.00000 150 -7.20984 2.00000 151 -7.18610 2.00000 152 -7.16658 2.00000 153 -7.15785 2.00000 154 -7.15183 2.00000 155 -7.13880 2.00000 156 -7.10657 2.00000 157 -7.09839 2.00000 158 -7.04414 2.00000 159 -7.04127 2.00000 160 -7.02235 2.00000 161 -7.01040 2.00000 162 -7.00467 2.00000 163 -6.98577 2.00000 164 -6.97997 2.00000 165 -6.97903 2.00000 166 -6.95661 2.00000 167 -6.95577 2.00000 168 -6.93560 2.00000 169 -6.93339 2.00000 170 -6.92922 2.00000 171 -6.92607 2.00000 172 -6.92242 2.00000 173 -6.91953 2.00000 174 -6.90729 2.00000 175 -6.89642 2.00000 176 -6.89401 2.00000 177 -6.88445 2.00000 178 -6.87938 2.00000 179 -6.87803 2.00000 180 -6.86975 2.00000 181 -6.86158 2.00000 182 -6.85244 2.00000 183 -6.85187 2.00000 184 -6.84570 2.00000 185 -6.84171 2.00000 186 -6.80584 2.00000 187 -6.79066 2.00000 188 -6.76711 2.00000 189 -6.74335 2.00000 190 -6.66004 2.00000 191 -6.63685 2.00000 192 -6.61507 2.00000 193 -6.58956 2.00000 194 -6.58303 2.00000 195 -6.57119 2.00000 196 -6.56304 2.00000 197 -6.55218 2.00000 198 -6.50963 2.00000 199 -6.46388 2.00000 200 -6.44306 2.00000 201 -6.35469 2.00000 202 -6.35340 2.00000 203 -6.34889 2.00000 204 -6.30228 2.00000 205 -5.93792 2.00000 206 -5.90448 2.00000 207 -5.73240 2.00000 208 -5.72092 2.00000 209 -5.70660 2.00000 210 -5.54953 2.00000 211 -5.16713 2.00000 212 -4.54077 2.00000 213 -4.41212 1.98434 214 -4.31527 0.01564 215 -4.24556 0.00001 216 -4.10806 0.00000 217 -4.00957 0.00000 218 -3.97591 0.00000 219 -3.77158 0.00000 220 -3.65209 0.00000 221 -3.60799 0.00000 222 -3.51459 0.00000 223 -2.97165 0.00000 224 -2.89847 0.00000 225 -2.37488 0.00000 226 -2.25606 0.00000 227 -2.13262 0.00000 228 -2.12561 0.00000 229 -1.88015 0.00000 230 -1.85756 0.00000 231 -1.55920 0.00000 232 -1.32341 0.00000 233 -1.08584 0.00000 234 -1.06819 0.00000 235 -0.52285 0.00000 236 -0.49208 0.00000 237 -0.28247 0.00000 238 -0.22892 0.00000 239 0.50959 0.00000 240 0.59017 0.00000 241 0.75158 0.00000 242 0.81917 0.00000 243 1.00424 0.00000 244 1.14727 0.00000 245 1.20236 0.00000 246 1.25128 0.00000 247 1.29468 0.00000 248 1.52242 0.00000 249 1.65342 0.00000 Total Charge: -0.000000 electrons Dipole Moment: [-0.29678826 -0.05970576 -0.0549119 ] Forces in eV/Ang: 0 Au -0.02306 -0.00909 -0.01342 1 Au -0.00928 -0.00945 -0.01701 2 Au 0.02338 0.00364 0.00392 3 Au 0.03377 0.01906 0.01105 4 Au 0.01917 0.01155 -0.00182 5 Au 0.02520 0.00550 0.01439 6 Au 0.01216 -0.00825 -0.00785 7 Au 0.00062 0.01218 0.00958 8 Au 0.00082 0.01866 0.00861 9 Au 0.00402 0.00020 0.00564 10 Au 0.01107 0.00754 0.05158 11 Au -0.01158 0.00734 0.00071 12 Au 0.00081 -0.01614 -0.00216 13 Au -0.00231 0.00609 0.00107 14 Au 0.00442 -0.01056 0.00043 15 Au -0.00130 0.01316 0.00339 16 Au -0.00445 -0.00044 0.00547 17 Au -0.00082 -0.00823 0.00172 18 Au -0.00173 -0.00008 0.00460 19 Au 0.00166 0.00993 -0.00077 20 Au -0.00001 -0.01586 0.00826 21 Au 0.00482 0.00189 -0.00428 22 Au -0.00689 0.01904 -0.00596 23 Au 0.00389 0.00091 0.01223 24 Au -0.01644 -0.00393 0.00157 25 Au 0.01120 0.00464 -0.00927 26 Au 0.01980 0.02421 0.03429 27 Au 0.00284 0.00221 -0.00264 28 Au 0.00082 -0.00347 -0.00431 29 Au 0.01050 0.00101 0.00258 30 Au 0.01547 -0.00303 -0.00904 31 Au -0.00011 0.00037 -0.01494 32 Au -0.00216 -0.01362 -0.00136 33 Au -0.00102 -0.00039 -0.00034 34 Au -0.00466 -0.00792 -0.00322 35 Au -0.01601 0.00597 0.01738 36 Au -0.01367 0.02051 0.00908 37 Au -0.01458 -0.00929 0.00064 38 C 0.13507 0.07810 0.06894 39 O -0.21029 -0.13132 -0.10144 Forces in eV/Ang: 0 Au -0.02306 -0.00909 -0.01342 1 Au -0.00928 -0.00945 -0.01701 2 Au 0.02338 0.00364 0.00392 3 Au 0.03377 0.01906 0.01105 4 Au 0.01917 0.01155 -0.00182 5 Au 0.02520 0.00550 0.01439 6 Au 0.01216 -0.00825 -0.00785 7 Au 0.00062 0.01218 0.00958 8 Au 0.00082 0.01866 0.00861 9 Au 0.00402 0.00020 0.00564 10 Au 0.01107 0.00754 0.05158 11 Au -0.01158 0.00734 0.00071 12 Au 0.00081 -0.01614 -0.00216 13 Au -0.00231 0.00609 0.00107 14 Au 0.00442 -0.01056 0.00043 15 Au -0.00130 0.01316 0.00339 16 Au -0.00445 -0.00044 0.00547 17 Au -0.00082 -0.00823 0.00172 18 Au -0.00173 -0.00008 0.00460 19 Au 0.00166 0.00993 -0.00077 20 Au -0.00001 -0.01586 0.00826 21 Au 0.00482 0.00189 -0.00428 22 Au -0.00689 0.01904 -0.00596 23 Au 0.00389 0.00091 0.01223 24 Au -0.01644 -0.00393 0.00157 25 Au 0.01120 0.00464 -0.00927 26 Au 0.01980 0.02421 0.03429 27 Au 0.00284 0.00221 -0.00264 28 Au 0.00082 -0.00347 -0.00431 29 Au 0.01050 0.00101 0.00258 30 Au 0.01547 -0.00303 -0.00904 31 Au -0.00011 0.00037 -0.01494 32 Au -0.00216 -0.01362 -0.00136 33 Au -0.00102 -0.00039 -0.00034 34 Au -0.00466 -0.00792 -0.00322 35 Au -0.01601 0.00597 0.01738 36 Au -0.01367 0.02051 0.00908 37 Au -0.01458 -0.00929 0.00064 38 C 0.13507 0.07810 0.06894 39 O -0.21029 -0.13132 -0.10144 Positions: 0 Au 11.0630 10.0577 10.0567 1 Au 7.0914 10.0248 10.0341 2 Au 8.9749 12.0297 10.0415 3 Au 9.1055 8.0278 10.0193 4 Au 8.9786 10.0330 12.0341 5 Au 9.1027 10.0258 8.0285 6 Au 8.9407 12.0513 14.0734 7 Au 9.1022 12.0699 5.9858 8 Au 9.0293 8.0113 14.0274 9 Au 9.1470 7.9965 5.9810 10 Au 13.1746 10.0194 12.1026 11 Au 13.1244 10.0414 8.0349 12 Au 5.0612 9.9844 12.0257 13 Au 5.1718 9.9847 7.9971 14 Au 11.0043 13.9857 10.0648 15 Au 11.1054 6.0037 10.0456 16 Au 6.9702 14.0868 9.9913 17 Au 7.1635 5.9523 10.0325 18 Au 8.9417 14.0723 12.0502 19 Au 9.0306 14.0231 8.0226 20 Au 9.1012 5.9881 12.0669 21 Au 9.1450 5.9819 7.9885 22 Au 11.0035 10.0527 13.9902 23 Au 11.1088 10.0528 6.0084 24 Au 6.9746 9.9910 14.0855 25 Au 7.1616 10.0346 5.9495 26 Au 13.1773 12.1113 10.0206 27 Au 13.1207 8.0282 10.0406 28 Au 5.0647 12.0233 9.9819 29 Au 5.1661 7.9944 9.9875 30 Au 11.1027 12.1707 12.1790 31 Au 11.2054 12.1387 7.9603 32 Au 11.2055 7.9561 12.1361 33 Au 11.2311 7.9298 7.9273 34 Au 6.8448 12.1785 12.1791 35 Au 6.8711 12.2311 7.7666 36 Au 6.8689 7.7659 12.2323 37 Au 7.0061 7.8326 7.8311 38 C 14.6170 11.5795 11.5881 39 O 15.6274 12.0255 12.0250 .------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | Au | | | Au Au Au | | | Au Au | | | Au O | | | Au AuAu Au Au C | | | AAu Au Au Au | | | Au Au Au | | | Au | | | Au Au Au AuAu | | | AuAu Au Au Au | | | AuAu | | | Au Au Au | | | Au | | .--------------Au--------------------------------. | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / |/ / *------------------------------------------------* Unit Cell: Periodic Length Points Spacing ----------------------------------------- x-axis no 20.0000 112 0.1786 y-axis no 20.0000 112 0.1786 z-axis no 20.0000 112 0.1786 Using the PBE Exchange-Correlation Functional. Spin-Paired Calculation Au-setup: name : Gold id : b12133f335f6ca0d89c4b1ccaa844e9a Z : 79 valence: 11 core : 68 charge : 0.0 file : /home/camp/askhl/setups/Au.PBE.gz cutoffs: 1.32(comp), 2.33(filt), 2.81(core), lmax=2 valence states: energy radius 6s(1) -5.728 1.323 6p(0) -0.775 1.323 5d(10) -6.891 1.323 *s 21.484 1.323 *p 26.436 1.323 *d 20.321 1.323 C-setup: name : Carbon id : 4aa54d4b901d75f77cc0ea3eec22967b Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/camp/askhl/setups/C.PBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2) -13.751 0.635 2p(2) -5.284 0.635 *s 13.461 0.635 *p 21.927 0.635 *d 0.000 0.635 O-setup: name : Oxygen id : c7d727ddbf81696289a2bba6bb064aec Z : 8 valence: 6 core : 2 charge : 0.0 file : /home/camp/askhl/setups/O.PBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -23.961 0.741 2p(4) -9.029 0.741 *s 3.251 0.741 *p 18.182 0.741 *d 0.000 0.741 Total Charge: 0.000000 Fermi Temperature: 0.010000 Mode: lcao Eigen Solver: lcao (direct) Diagonalizer: Lapack Inverse Cholesky: Lapack Poisson Solver: GaussSeidel (Mehrstellen finite-difference stencil) Interpolation: 6th Order Reference Energy: -19633809.731714 Gamma Point Calculation Using Domain Decomposition: 2 x 2 x 1 1 k-point in the Irreducible Part of the Brillouin Zone (total: 1) Linear Mixing Parameter: 0.1 Pulay Mixing with 5 Old Densities Damping of Long Wave Oscillations: 100 Convergence Criteria: Total Energy Change per Atom: 0.001 eV / atom Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 250 Bands to Converge: Occupied States Only Number of Valence Electrons: 428 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 09:08:21 -79.08110 2 5 iter: 2 09:08:40 -3.7 -79.08014 2 2 iter: 3 09:08:58 -4.0 -79.07992 2 2 iter: 4 09:09:17 -4.2 -79.08006 2 2 ------------------------------------ Converged After 4 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -19633809.73171) ------------------------- Kinetic: -484.34362 Potential: +460.92270 External: +0.00000 XC: -56.93669 Entropy (-ST): -0.00177 Local: +1.27844 ------------------------- Free Energy: -79.08095 Zero Kelvin: -79.08006 Fermi Level: -4.36384706887 Band Eigenvalues Occupancy 0 -27.89030 2.00000 1 -14.54705 2.00000 2 -12.94258 2.00000 3 -11.95023 2.00000 4 -11.75277 2.00000 5 -11.74144 2.00000 6 -11.59539 2.00000 7 -11.40854 2.00000 8 -11.00951 2.00000 9 -10.97155 2.00000 10 -10.94059 2.00000 11 -10.89232 2.00000 12 -10.82915 2.00000 13 -10.74469 2.00000 14 -10.71273 2.00000 15 -10.69702 2.00000 16 -10.66639 2.00000 17 -10.63335 2.00000 18 -10.63228 2.00000 19 -10.46342 2.00000 20 -10.45059 2.00000 21 -10.43693 2.00000 22 -10.31349 2.00000 23 -10.27750 2.00000 24 -10.26847 2.00000 25 -10.14471 2.00000 26 -10.12602 2.00000 27 -10.11857 2.00000 28 -10.05577 2.00000 29 -10.03686 2.00000 30 -10.00567 2.00000 31 -9.99357 2.00000 32 -9.94884 2.00000 33 -9.94310 2.00000 34 -9.92552 2.00000 35 -9.90719 2.00000 36 -9.89164 2.00000 37 -9.88173 2.00000 38 -9.88129 2.00000 39 -9.87156 2.00000 40 -9.85640 2.00000 41 -9.84834 2.00000 42 -9.83766 2.00000 43 -9.77601 2.00000 44 -9.74428 2.00000 45 -9.72319 2.00000 46 -9.64420 2.00000 47 -9.63585 2.00000 48 -9.50616 2.00000 49 -9.50413 2.00000 50 -9.48164 2.00000 51 -9.47285 2.00000 52 -9.47093 2.00000 53 -9.44433 2.00000 54 -9.35879 2.00000 55 -9.25020 2.00000 56 -9.23785 2.00000 57 -9.22654 2.00000 58 -9.20905 2.00000 59 -9.19123 2.00000 60 -9.17287 2.00000 61 -9.14366 2.00000 62 -9.14070 2.00000 63 -9.13089 2.00000 64 -9.12302 2.00000 65 -9.11235 2.00000 66 -9.10164 2.00000 67 -9.08566 2.00000 68 -9.07964 2.00000 69 -9.07304 2.00000 70 -9.03695 2.00000 71 -9.02761 2.00000 72 -8.99946 2.00000 73 -8.98640 2.00000 74 -8.98060 2.00000 75 -8.97467 2.00000 76 -8.93206 2.00000 77 -8.92815 2.00000 78 -8.87308 2.00000 79 -8.86018 2.00000 80 -8.83637 2.00000 81 -8.82715 2.00000 82 -8.73649 2.00000 83 -8.72787 2.00000 84 -8.70143 2.00000 85 -8.68484 2.00000 86 -8.67257 2.00000 87 -8.65263 2.00000 88 -8.63671 2.00000 89 -8.57477 2.00000 90 -8.56295 2.00000 91 -8.50323 2.00000 92 -8.49525 2.00000 93 -8.43547 2.00000 94 -8.43367 2.00000 95 -8.41005 2.00000 96 -8.39885 2.00000 97 -8.37540 2.00000 98 -8.35186 2.00000 99 -8.29445 2.00000 100 -8.28952 2.00000 101 -8.26347 2.00000 102 -8.25875 2.00000 103 -8.25504 2.00000 104 -8.24393 2.00000 105 -8.23696 2.00000 106 -8.22469 2.00000 107 -8.18037 2.00000 108 -8.17766 2.00000 109 -8.15594 2.00000 110 -8.12450 2.00000 111 -8.10441 2.00000 112 -8.09391 2.00000 113 -8.07957 2.00000 114 -8.07266 2.00000 115 -8.06561 2.00000 116 -8.05120 2.00000 117 -8.03395 2.00000 118 -8.02897 2.00000 119 -7.99793 2.00000 120 -7.96923 2.00000 121 -7.93808 2.00000 122 -7.93088 2.00000 123 -7.91194 2.00000 124 -7.90767 2.00000 125 -7.69481 2.00000 126 -7.63119 2.00000 127 -7.59656 2.00000 128 -7.58268 2.00000 129 -7.57792 2.00000 130 -7.55576 2.00000 131 -7.55423 2.00000 132 -7.53462 2.00000 133 -7.52771 2.00000 134 -7.49716 2.00000 135 -7.47890 2.00000 136 -7.45805 2.00000 137 -7.45603 2.00000 138 -7.42660 2.00000 139 -7.40398 2.00000 140 -7.40137 2.00000 141 -7.37902 2.00000 142 -7.32725 2.00000 143 -7.31136 2.00000 144 -7.28987 2.00000 145 -7.27556 2.00000 146 -7.26346 2.00000 147 -7.25464 2.00000 148 -7.24277 2.00000 149 -7.24042 2.00000 150 -7.20898 2.00000 151 -7.18596 2.00000 152 -7.16769 2.00000 153 -7.15765 2.00000 154 -7.15085 2.00000 155 -7.13905 2.00000 156 -7.10651 2.00000 157 -7.09860 2.00000 158 -7.04407 2.00000 159 -7.04104 2.00000 160 -7.02324 2.00000 161 -7.00975 2.00000 162 -7.00440 2.00000 163 -6.98625 2.00000 164 -6.98027 2.00000 165 -6.97910 2.00000 166 -6.95614 2.00000 167 -6.95557 2.00000 168 -6.93544 2.00000 169 -6.93382 2.00000 170 -6.92939 2.00000 171 -6.92533 2.00000 172 -6.92261 2.00000 173 -6.91903 2.00000 174 -6.90628 2.00000 175 -6.89506 2.00000 176 -6.89392 2.00000 177 -6.88393 2.00000 178 -6.87853 2.00000 179 -6.87690 2.00000 180 -6.86921 2.00000 181 -6.86169 2.00000 182 -6.85209 2.00000 183 -6.85142 2.00000 184 -6.84559 2.00000 185 -6.84172 2.00000 186 -6.80509 2.00000 187 -6.79031 2.00000 188 -6.76665 2.00000 189 -6.74306 2.00000 190 -6.66034 2.00000 191 -6.63733 2.00000 192 -6.61412 2.00000 193 -6.58967 2.00000 194 -6.58304 2.00000 195 -6.57122 2.00000 196 -6.56286 2.00000 197 -6.55162 2.00000 198 -6.50996 2.00000 199 -6.46341 2.00000 200 -6.44280 2.00000 201 -6.35495 2.00000 202 -6.35315 2.00000 203 -6.34881 2.00000 204 -6.30287 2.00000 205 -5.93766 2.00000 206 -5.90410 2.00000 207 -5.73321 2.00000 208 -5.72095 2.00000 209 -5.70655 2.00000 210 -5.54911 2.00000 211 -5.16453 2.00000 212 -4.54426 2.00000 213 -4.41265 1.98493 214 -4.31503 0.01506 215 -4.24518 0.00001 216 -4.10830 0.00000 217 -4.01007 0.00000 218 -3.97592 0.00000 219 -3.77269 0.00000 220 -3.65143 0.00000 221 -3.60789 0.00000 222 -3.51360 0.00000 223 -2.97025 0.00000 224 -2.89882 0.00000 225 -2.37536 0.00000 226 -2.25785 0.00000 227 -2.13684 0.00000 228 -2.12608 0.00000 229 -1.87992 0.00000 230 -1.85847 0.00000 231 -1.55884 0.00000 232 -1.32139 0.00000 233 -1.08635 0.00000 234 -1.06693 0.00000 235 -0.52317 0.00000 236 -0.49202 0.00000 237 -0.28438 0.00000 238 -0.22974 0.00000 239 0.50715 0.00000 240 0.58895 0.00000 241 0.74884 0.00000 242 0.82077 0.00000 243 1.00345 0.00000 244 1.15271 0.00000 245 1.20238 0.00000 246 1.25147 0.00000 247 1.29362 0.00000 248 1.52177 0.00000 249 1.65357 0.00000 Total Charge: 0.000000 electrons Dipole Moment: [-0.29431387 -0.05543339 -0.05173748] Forces in eV/Ang: 0 Au -0.00131 -0.00841 -0.01133 1 Au -0.00534 0.00026 -0.00973 2 Au -0.00172 0.00622 0.00212 3 Au 0.01485 0.00242 0.00518 4 Au -0.00031 0.00691 0.00171 5 Au 0.00954 -0.00021 -0.00091 6 Au 0.01020 -0.00987 -0.00257 7 Au 0.00024 0.00001 0.01308 8 Au -0.00009 0.01116 0.00497 9 Au 0.00048 0.00022 0.00613 10 Au 0.00568 0.00578 0.03713 11 Au -0.01075 0.00850 0.00729 12 Au 0.00420 -0.00920 0.00078 13 Au 0.00176 0.00352 -0.00846 14 Au 0.00828 -0.00217 0.00157 15 Au -0.00329 0.01333 0.00463 16 Au -0.00854 -0.00514 0.00747 17 Au 0.00159 -0.00332 -0.00369 18 Au -0.00176 0.00071 0.00547 19 Au -0.00169 0.00697 -0.00414 20 Au 0.00334 -0.00241 0.00213 21 Au 0.00553 0.00432 0.00084 22 Au 0.00475 0.01810 -0.00282 23 Au 0.00056 -0.00028 0.01169 24 Au -0.01796 -0.00222 -0.00294 25 Au 0.01132 -0.00080 0.00041 26 Au 0.00818 0.00539 0.03517 27 Au -0.00076 0.00771 -0.00131 28 Au 0.00186 -0.00423 0.00050 29 Au 0.01289 -0.00577 -0.00089 30 Au 0.02544 0.00358 -0.00390 31 Au 0.00446 0.00587 -0.02242 32 Au 0.00114 -0.02310 0.01027 33 Au 0.00171 -0.00494 -0.00370 34 Au -0.00846 -0.00998 -0.00857 35 Au -0.00876 0.00341 0.01172 36 Au -0.00892 0.01040 0.00244 37 Au -0.00608 0.00099 0.00533 38 C 0.13413 0.03412 0.03135 39 O -0.19054 -0.11146 -0.08697 Forces in eV/Ang: 0 Au -0.00131 -0.00841 -0.01133 1 Au -0.00534 0.00026 -0.00973 2 Au -0.00172 0.00622 0.00212 3 Au 0.01485 0.00242 0.00518 4 Au -0.00031 0.00691 0.00171 5 Au 0.00954 -0.00021 -0.00091 6 Au 0.01020 -0.00987 -0.00257 7 Au 0.00024 0.00001 0.01308 8 Au -0.00009 0.01116 0.00497 9 Au 0.00048 0.00022 0.00613 10 Au 0.00568 0.00578 0.03713 11 Au -0.01075 0.00850 0.00729 12 Au 0.00420 -0.00920 0.00078 13 Au 0.00176 0.00352 -0.00846 14 Au 0.00828 -0.00217 0.00157 15 Au -0.00329 0.01333 0.00463 16 Au -0.00854 -0.00514 0.00747 17 Au 0.00159 -0.00332 -0.00369 18 Au -0.00176 0.00071 0.00547 19 Au -0.00169 0.00697 -0.00414 20 Au 0.00334 -0.00241 0.00213 21 Au 0.00553 0.00432 0.00084 22 Au 0.00475 0.01810 -0.00282 23 Au 0.00056 -0.00028 0.01169 24 Au -0.01796 -0.00222 -0.00294 25 Au 0.01132 -0.00080 0.00041 26 Au 0.00818 0.00539 0.03517 27 Au -0.00076 0.00771 -0.00131 28 Au 0.00186 -0.00423 0.00050 29 Au 0.01289 -0.00577 -0.00089 30 Au 0.02544 0.00358 -0.00390 31 Au 0.00446 0.00587 -0.02242 32 Au 0.00114 -0.02310 0.01027 33 Au 0.00171 -0.00494 -0.00370 34 Au -0.00846 -0.00998 -0.00857 35 Au -0.00876 0.00341 0.01172 36 Au -0.00892 0.01040 0.00244 37 Au -0.00608 0.00099 0.00533 38 C 0.13413 0.03412 0.03135 39 O -0.19054 -0.11146 -0.08697 Positions: 0 Au 11.0607 10.0592 10.0581 1 Au 7.0909 10.0227 10.0330 2 Au 8.9714 12.0303 10.0427 3 Au 9.1064 8.0278 10.0204 4 Au 8.9748 10.0342 12.0349 5 Au 9.1020 10.0271 8.0292 6 Au 8.9357 12.0551 14.0723 7 Au 9.1008 12.0744 5.9863 8 Au 9.0261 8.0128 14.0282 9 Au 9.1495 7.9978 5.9828 10 Au 13.1704 10.0226 12.1086 11 Au 13.1254 10.0433 8.0368 12 Au 5.0603 9.9820 12.0238 13 Au 5.1742 9.9828 7.9961 14 Au 11.0011 13.9846 10.0661 15 Au 11.1052 6.0056 10.0486 16 Au 6.9660 14.0880 9.9921 17 Au 7.1647 5.9511 10.0346 18 Au 8.9365 14.0736 12.0496 19 Au 9.0279 14.0250 8.0251 20 Au 9.0995 5.9860 12.0699 21 Au 9.1465 5.9829 7.9895 22 Au 10.9978 10.0539 13.9921 23 Au 11.1087 10.0563 6.0103 24 Au 6.9706 9.9930 14.0872 25 Au 7.1641 10.0362 5.9473 26 Au 13.1771 12.1142 10.0239 27 Au 13.1228 8.0310 10.0437 28 Au 5.0643 12.0215 9.9801 29 Au 5.1674 7.9929 9.9868 30 Au 11.0999 12.1717 12.1806 31 Au 11.2027 12.1388 7.9627 32 Au 11.2020 7.9584 12.1367 33 Au 11.2316 7.9328 7.9305 34 Au 6.8388 12.1801 12.1809 35 Au 6.8694 12.2307 7.7673 36 Au 6.8679 7.7669 12.2328 37 Au 7.0052 7.8283 7.8281 38 C 14.6198 11.5748 11.5841 39 O 15.6412 12.0060 12.0074 .------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | Au | | | Au Au Au | | | Au Au | | | Au O | | | Au AuAu Au Au C | | | AAu Au Au Au | | | Au Au Au | | | Au | | | Au Au Au AuAu | | | AuAu Au Au Au | | | AuAu | | | Au Au Au | | | Au | | .--------------Au--------------------------------. | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / |/ / *------------------------------------------------* Unit Cell: Periodic Length Points Spacing ----------------------------------------- x-axis no 20.0000 112 0.1786 y-axis no 20.0000 112 0.1786 z-axis no 20.0000 112 0.1786 Using the PBE Exchange-Correlation Functional. Spin-Paired Calculation Au-setup: name : Gold id : b12133f335f6ca0d89c4b1ccaa844e9a Z : 79 valence: 11 core : 68 charge : 0.0 file : /home/camp/askhl/setups/Au.PBE.gz cutoffs: 1.32(comp), 2.33(filt), 2.81(core), lmax=2 valence states: energy radius 6s(1) -5.728 1.323 6p(0) -0.775 1.323 5d(10) -6.891 1.323 *s 21.484 1.323 *p 26.436 1.323 *d 20.321 1.323 C-setup: name : Carbon id : 4aa54d4b901d75f77cc0ea3eec22967b Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/camp/askhl/setups/C.PBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2) -13.751 0.635 2p(2) -5.284 0.635 *s 13.461 0.635 *p 21.927 0.635 *d 0.000 0.635 O-setup: name : Oxygen id : c7d727ddbf81696289a2bba6bb064aec Z : 8 valence: 6 core : 2 charge : 0.0 file : /home/camp/askhl/setups/O.PBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -23.961 0.741 2p(4) -9.029 0.741 *s 3.251 0.741 *p 18.182 0.741 *d 0.000 0.741 Total Charge: 0.000000 Fermi Temperature: 0.010000 Mode: lcao Eigen Solver: lcao (direct) Diagonalizer: Lapack Inverse Cholesky: Lapack Poisson Solver: GaussSeidel (Mehrstellen finite-difference stencil) Interpolation: 6th Order Reference Energy: -19633809.731714 Gamma Point Calculation Using Domain Decomposition: 2 x 2 x 1 1 k-point in the Irreducible Part of the Brillouin Zone (total: 1) Linear Mixing Parameter: 0.1 Pulay Mixing with 5 Old Densities Damping of Long Wave Oscillations: 100 Convergence Criteria: Total Energy Change per Atom: 0.001 eV / atom Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 250 Bands to Converge: Occupied States Only Number of Valence Electrons: 428 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 09:10:09 -79.08222 2 5 iter: 2 09:10:27 -3.7 -79.08138 2 2 iter: 3 09:10:46 -3.9 -79.08132 2 2 iter: 4 09:11:04 -4.1 -79.08120 2 2 ------------------------------------ Converged After 4 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -19633809.73171) ------------------------- Kinetic: -484.07827 Potential: +460.67131 External: +0.00000 XC: -56.95489 Entropy (-ST): -0.00165 Local: +1.28148 ------------------------- Free Energy: -79.08202 Zero Kelvin: -79.08120 Fermi Level: -4.36327338916 Band Eigenvalues Occupancy 0 -27.91059 2.00000 1 -14.54661 2.00000 2 -12.94333 2.00000 3 -11.95290 2.00000 4 -11.75228 2.00000 5 -11.74307 2.00000 6 -11.59611 2.00000 7 -11.41563 2.00000 8 -11.01996 2.00000 9 -10.97346 2.00000 10 -10.94137 2.00000 11 -10.89150 2.00000 12 -10.83068 2.00000 13 -10.74451 2.00000 14 -10.71671 2.00000 15 -10.69613 2.00000 16 -10.66562 2.00000 17 -10.63346 2.00000 18 -10.63266 2.00000 19 -10.46265 2.00000 20 -10.45102 2.00000 21 -10.43668 2.00000 22 -10.31365 2.00000 23 -10.27692 2.00000 24 -10.26940 2.00000 25 -10.14260 2.00000 26 -10.12485 2.00000 27 -10.11810 2.00000 28 -10.05690 2.00000 29 -10.03692 2.00000 30 -10.00711 2.00000 31 -9.99228 2.00000 32 -9.94809 2.00000 33 -9.94267 2.00000 34 -9.92374 2.00000 35 -9.90711 2.00000 36 -9.89109 2.00000 37 -9.88120 2.00000 38 -9.88052 2.00000 39 -9.87174 2.00000 40 -9.85680 2.00000 41 -9.84851 2.00000 42 -9.83722 2.00000 43 -9.77514 2.00000 44 -9.74464 2.00000 45 -9.72421 2.00000 46 -9.64387 2.00000 47 -9.63260 2.00000 48 -9.50656 2.00000 49 -9.50425 2.00000 50 -9.48180 2.00000 51 -9.47246 2.00000 52 -9.47069 2.00000 53 -9.44386 2.00000 54 -9.35809 2.00000 55 -9.25046 2.00000 56 -9.23622 2.00000 57 -9.22618 2.00000 58 -9.20936 2.00000 59 -9.19147 2.00000 60 -9.17179 2.00000 61 -9.14457 2.00000 62 -9.13907 2.00000 63 -9.13122 2.00000 64 -9.12175 2.00000 65 -9.11222 2.00000 66 -9.10105 2.00000 67 -9.08324 2.00000 68 -9.07839 2.00000 69 -9.07227 2.00000 70 -9.03697 2.00000 71 -9.02672 2.00000 72 -8.99856 2.00000 73 -8.98635 2.00000 74 -8.98027 2.00000 75 -8.97377 2.00000 76 -8.93122 2.00000 77 -8.92859 2.00000 78 -8.87260 2.00000 79 -8.85892 2.00000 80 -8.83595 2.00000 81 -8.82596 2.00000 82 -8.73605 2.00000 83 -8.72797 2.00000 84 -8.70129 2.00000 85 -8.68494 2.00000 86 -8.67142 2.00000 87 -8.65239 2.00000 88 -8.63365 2.00000 89 -8.57534 2.00000 90 -8.56375 2.00000 91 -8.50212 2.00000 92 -8.49406 2.00000 93 -8.43485 2.00000 94 -8.43359 2.00000 95 -8.40996 2.00000 96 -8.39795 2.00000 97 -8.37484 2.00000 98 -8.35243 2.00000 99 -8.29431 2.00000 100 -8.28879 2.00000 101 -8.26322 2.00000 102 -8.25805 2.00000 103 -8.25300 2.00000 104 -8.24351 2.00000 105 -8.23553 2.00000 106 -8.22419 2.00000 107 -8.17957 2.00000 108 -8.17637 2.00000 109 -8.15468 2.00000 110 -8.12373 2.00000 111 -8.10313 2.00000 112 -8.09248 2.00000 113 -8.07924 2.00000 114 -8.07287 2.00000 115 -8.06419 2.00000 116 -8.04903 2.00000 117 -8.03270 2.00000 118 -8.02861 2.00000 119 -7.99579 2.00000 120 -7.97028 2.00000 121 -7.93734 2.00000 122 -7.92874 2.00000 123 -7.91125 2.00000 124 -7.90666 2.00000 125 -7.69317 2.00000 126 -7.63012 2.00000 127 -7.59535 2.00000 128 -7.58267 2.00000 129 -7.57840 2.00000 130 -7.55561 2.00000 131 -7.55378 2.00000 132 -7.53454 2.00000 133 -7.52710 2.00000 134 -7.49764 2.00000 135 -7.47823 2.00000 136 -7.45742 2.00000 137 -7.45720 2.00000 138 -7.42627 2.00000 139 -7.40352 2.00000 140 -7.40118 2.00000 141 -7.37683 2.00000 142 -7.32681 2.00000 143 -7.31121 2.00000 144 -7.29011 2.00000 145 -7.27553 2.00000 146 -7.26342 2.00000 147 -7.25463 2.00000 148 -7.24274 2.00000 149 -7.24011 2.00000 150 -7.20804 2.00000 151 -7.18652 2.00000 152 -7.16865 2.00000 153 -7.15820 2.00000 154 -7.15013 2.00000 155 -7.13857 2.00000 156 -7.10643 2.00000 157 -7.09791 2.00000 158 -7.04248 2.00000 159 -7.04046 2.00000 160 -7.02454 2.00000 161 -7.00947 2.00000 162 -7.00501 2.00000 163 -6.98612 2.00000 164 -6.98049 2.00000 165 -6.97868 2.00000 166 -6.95685 2.00000 167 -6.95570 2.00000 168 -6.93558 2.00000 169 -6.93378 2.00000 170 -6.93010 2.00000 171 -6.92544 2.00000 172 -6.92291 2.00000 173 -6.91971 2.00000 174 -6.90490 2.00000 175 -6.89401 2.00000 176 -6.89331 2.00000 177 -6.88374 2.00000 178 -6.87848 2.00000 179 -6.87595 2.00000 180 -6.86907 2.00000 181 -6.86196 2.00000 182 -6.85151 2.00000 183 -6.85070 2.00000 184 -6.84547 2.00000 185 -6.84163 2.00000 186 -6.80415 2.00000 187 -6.78930 2.00000 188 -6.76558 2.00000 189 -6.74312 2.00000 190 -6.66058 2.00000 191 -6.63765 2.00000 192 -6.61304 2.00000 193 -6.58920 2.00000 194 -6.58283 2.00000 195 -6.57156 2.00000 196 -6.56349 2.00000 197 -6.55105 2.00000 198 -6.51026 2.00000 199 -6.46349 2.00000 200 -6.44227 2.00000 201 -6.35578 2.00000 202 -6.35289 2.00000 203 -6.34880 2.00000 204 -6.30303 2.00000 205 -5.93700 2.00000 206 -5.90384 2.00000 207 -5.73368 2.00000 208 -5.72028 2.00000 209 -5.70656 2.00000 210 -5.54830 2.00000 211 -5.16390 2.00000 212 -4.54663 2.00000 213 -4.41294 1.98616 214 -4.31360 0.01383 215 -4.24450 0.00001 216 -4.10843 0.00000 217 -4.00851 0.00000 218 -3.97621 0.00000 219 -3.77287 0.00000 220 -3.65026 0.00000 221 -3.60812 0.00000 222 -3.51355 0.00000 223 -2.97011 0.00000 224 -2.89857 0.00000 225 -2.37600 0.00000 226 -2.25672 0.00000 227 -2.13662 0.00000 228 -2.12561 0.00000 229 -1.87947 0.00000 230 -1.85900 0.00000 231 -1.55893 0.00000 232 -1.31938 0.00000 233 -1.08615 0.00000 234 -1.06604 0.00000 235 -0.52230 0.00000 236 -0.49093 0.00000 237 -0.28590 0.00000 238 -0.22892 0.00000 239 0.50589 0.00000 240 0.58812 0.00000 241 0.74793 0.00000 242 0.82152 0.00000 243 1.00266 0.00000 244 1.15740 0.00000 245 1.20217 0.00000 246 1.25176 0.00000 247 1.29319 0.00000 248 1.52228 0.00000 249 1.65333 0.00000 Total Charge: -0.000000 electrons Dipole Moment: [-0.29453677 -0.0547568 -0.05071479] Forces in eV/Ang: 0 Au 0.02538 -0.00351 -0.00567 1 Au -0.00208 0.00819 -0.00173 2 Au -0.00937 0.00856 0.00562 3 Au -0.00061 -0.00255 0.00481 4 Au -0.00253 0.01277 0.00682 5 Au 0.00253 -0.00417 -0.01159 6 Au 0.01086 -0.01958 0.00230 7 Au 0.00165 -0.00701 0.01630 8 Au -0.00226 0.00781 0.00455 9 Au -0.00609 0.00273 0.00421 10 Au 0.00444 0.01269 0.02939 11 Au -0.01165 0.01192 0.01324 12 Au 0.00511 0.00242 0.00637 13 Au -0.00277 -0.00267 -0.02102 14 Au 0.01949 0.00249 0.00417 15 Au 0.00430 0.01612 0.00346 16 Au -0.01209 -0.00337 0.00655 17 Au 0.00276 0.00103 -0.01056 18 Au -0.00115 0.00204 0.00367 19 Au -0.00234 0.00204 -0.00698 20 Au 0.00432 0.00999 -0.00129 21 Au 0.00208 0.00337 0.00431 22 Au 0.01296 0.02688 -0.00378 23 Au -0.00046 -0.00154 0.01363 24 Au -0.01654 -0.00131 -0.00117 25 Au 0.01150 -0.00892 0.00811 26 Au -0.00975 0.00223 0.03401 27 Au -0.00791 0.01229 0.00414 28 Au 0.00182 -0.00396 0.00892 29 Au 0.00778 -0.01793 -0.00699 30 Au 0.03300 0.00625 0.00187 31 Au 0.01653 0.01133 -0.01838 32 Au 0.01226 -0.02178 0.01412 33 Au 0.01029 -0.00425 -0.00200 34 Au -0.01243 -0.01179 -0.01388 35 Au 0.00221 0.01079 0.00398 36 Au -0.00321 0.00011 0.00319 37 Au -0.00200 0.01259 0.00953 38 C 0.07482 0.01235 0.01736 39 O -0.13201 -0.07191 -0.04770 Forces in eV/Ang: 0 Au 0.02538 -0.00351 -0.00567 1 Au -0.00208 0.00819 -0.00173 2 Au -0.00937 0.00856 0.00562 3 Au -0.00061 -0.00255 0.00481 4 Au -0.00253 0.01277 0.00682 5 Au 0.00253 -0.00417 -0.01159 6 Au 0.01086 -0.01958 0.00230 7 Au 0.00165 -0.00701 0.01630 8 Au -0.00226 0.00781 0.00455 9 Au -0.00609 0.00273 0.00421 10 Au 0.00444 0.01269 0.02939 11 Au -0.01165 0.01192 0.01324 12 Au 0.00511 0.00242 0.00637 13 Au -0.00277 -0.00267 -0.02102 14 Au 0.01949 0.00249 0.00417 15 Au 0.00430 0.01612 0.00346 16 Au -0.01209 -0.00337 0.00655 17 Au 0.00276 0.00103 -0.01056 18 Au -0.00115 0.00204 0.00367 19 Au -0.00234 0.00204 -0.00698 20 Au 0.00432 0.00999 -0.00129 21 Au 0.00208 0.00337 0.00431 22 Au 0.01296 0.02688 -0.00378 23 Au -0.00046 -0.00154 0.01363 24 Au -0.01654 -0.00131 -0.00117 25 Au 0.01150 -0.00892 0.00811 26 Au -0.00975 0.00223 0.03401 27 Au -0.00791 0.01229 0.00414 28 Au 0.00182 -0.00396 0.00892 29 Au 0.00778 -0.01793 -0.00699 30 Au 0.03300 0.00625 0.00187 31 Au 0.01653 0.01133 -0.01838 32 Au 0.01226 -0.02178 0.01412 33 Au 0.01029 -0.00425 -0.00200 34 Au -0.01243 -0.01179 -0.01388 35 Au 0.00221 0.01079 0.00398 36 Au -0.00321 0.00011 0.00319 37 Au -0.00200 0.01259 0.00953 38 C 0.07482 0.01235 0.01736 39 O -0.13201 -0.07191 -0.04770 Positions: 0 Au 11.0597 10.0607 10.0595 1 Au 7.0906 10.0222 10.0318 2 Au 8.9678 12.0318 10.0433 3 Au 9.1072 8.0286 10.0208 4 Au 8.9718 10.0345 12.0362 5 Au 9.1026 10.0281 8.0302 6 Au 8.9341 12.0552 14.0725 7 Au 9.1004 12.0765 5.9888 8 Au 9.0247 8.0156 14.0299 9 Au 9.1520 7.9988 5.9836 10 Au 13.1690 10.0239 12.1118 11 Au 13.1267 10.0450 8.0391 12 Au 5.0601 9.9798 12.0230 13 Au 5.1757 9.9817 7.9942 14 Au 10.9999 13.9845 10.0669 15 Au 11.1055 6.0083 10.0516 16 Au 6.9626 14.0892 9.9929 17 Au 7.1654 5.9489 10.0356 18 Au 8.9342 14.0734 12.0502 19 Au 9.0255 14.0277 8.0264 20 Au 9.0987 5.9877 12.0714 21 Au 9.1490 5.9836 7.9913 22 Au 10.9977 10.0555 13.9919 23 Au 11.1097 10.0591 6.0129 24 Au 6.9667 9.9933 14.0887 25 Au 7.1659 10.0369 5.9460 26 Au 13.1769 12.1149 10.0258 27 Au 13.1240 8.0331 10.0451 28 Au 5.0637 12.0206 9.9792 29 Au 5.1689 7.9911 9.9855 30 Au 11.0992 12.1730 12.1815 31 Au 11.2025 12.1403 7.9640 32 Au 11.2019 7.9592 12.1389 33 Au 11.2337 7.9339 7.9311 34 Au 6.8348 12.1804 12.1822 35 Au 6.8675 12.2314 7.7675 36 Au 6.8665 7.7665 12.2331 37 Au 7.0070 7.8275 7.8278 38 C 14.6217 11.5707 11.5815 39 O 15.6451 11.9964 11.9997 .------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | Au | | | Au Au Au | | | Au Au | | | Au O | | | Au AuAu Au Au C | | | AAu Au Au Au | | | Au Au Au | | | Au | | | Au Au Au AuAu | | | AuAu Au Au Au | | | AuAu | | | Au Au Au | | | Au | | .--------------Au--------------------------------. | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / |/ / *------------------------------------------------* Unit Cell: Periodic Length Points Spacing ----------------------------------------- x-axis no 20.0000 112 0.1786 y-axis no 20.0000 112 0.1786 z-axis no 20.0000 112 0.1786 Using the PBE Exchange-Correlation Functional. Spin-Paired Calculation Au-setup: name : Gold id : b12133f335f6ca0d89c4b1ccaa844e9a Z : 79 valence: 11 core : 68 charge : 0.0 file : /home/camp/askhl/setups/Au.PBE.gz cutoffs: 1.32(comp), 2.33(filt), 2.81(core), lmax=2 valence states: energy radius 6s(1) -5.728 1.323 6p(0) -0.775 1.323 5d(10) -6.891 1.323 *s 21.484 1.323 *p 26.436 1.323 *d 20.321 1.323 C-setup: name : Carbon id : 4aa54d4b901d75f77cc0ea3eec22967b Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/camp/askhl/setups/C.PBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2) -13.751 0.635 2p(2) -5.284 0.635 *s 13.461 0.635 *p 21.927 0.635 *d 0.000 0.635 O-setup: name : Oxygen id : c7d727ddbf81696289a2bba6bb064aec Z : 8 valence: 6 core : 2 charge : 0.0 file : /home/camp/askhl/setups/O.PBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -23.961 0.741 2p(4) -9.029 0.741 *s 3.251 0.741 *p 18.182 0.741 *d 0.000 0.741 Total Charge: 0.000000 Fermi Temperature: 0.010000 Mode: lcao Eigen Solver: lcao (direct) Diagonalizer: Lapack Inverse Cholesky: Lapack Poisson Solver: GaussSeidel (Mehrstellen finite-difference stencil) Interpolation: 6th Order Reference Energy: -19633809.731714 Gamma Point Calculation Using Domain Decomposition: 2 x 2 x 1 1 k-point in the Irreducible Part of the Brillouin Zone (total: 1) Linear Mixing Parameter: 0.1 Pulay Mixing with 5 Old Densities Damping of Long Wave Oscillations: 100 Convergence Criteria: Total Energy Change per Atom: 0.001 eV / atom Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 250 Bands to Converge: Occupied States Only Number of Valence Electrons: 428 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 09:11:57 -79.08350 2 5 iter: 2 09:12:15 -3.8 -79.08215 2 2 iter: 3 09:12:34 -4.0 -79.08229 2 2 ------------------------------------ Converged After 3 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -19633809.73171) ------------------------- Kinetic: -483.83904 Potential: +460.43054 External: +0.00000 XC: -56.97082 Entropy (-ST): -0.00162 Local: +1.29784 ------------------------- Free Energy: -79.08310 Zero Kelvin: -79.08229 Fermi Level: -4.36237351383 Band Eigenvalues Occupancy 0 -27.94785 2.00000 1 -14.55050 2.00000 2 -12.94040 2.00000 3 -11.96177 2.00000 4 -11.75034 2.00000 5 -11.74341 2.00000 6 -11.59724 2.00000 7 -11.43193 2.00000 8 -11.04028 2.00000 9 -10.97120 2.00000 10 -10.94000 2.00000 11 -10.88958 2.00000 12 -10.82832 2.00000 13 -10.74272 2.00000 14 -10.71596 2.00000 15 -10.69508 2.00000 16 -10.66329 2.00000 17 -10.63332 2.00000 18 -10.63150 2.00000 19 -10.46054 2.00000 20 -10.44916 2.00000 21 -10.43446 2.00000 22 -10.31326 2.00000 23 -10.27574 2.00000 24 -10.26852 2.00000 25 -10.14147 2.00000 26 -10.12373 2.00000 27 -10.11733 2.00000 28 -10.05768 2.00000 29 -10.03545 2.00000 30 -10.00659 2.00000 31 -9.99240 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-0.00206 -0.00258 13 Au -0.01914 -0.00405 -0.01484 14 Au 0.01014 0.01190 0.00076 15 Au 0.00837 0.01038 -0.00776 16 Au -0.00460 -0.00491 0.00189 17 Au -0.00315 0.00998 -0.01852 18 Au 0.00140 0.00871 0.00325 19 Au 0.00022 0.00259 0.00063 20 Au 0.01078 0.02054 -0.00279 21 Au 0.00739 -0.00265 -0.00488 22 Au -0.00494 0.01766 0.00560 23 Au -0.00024 -0.00958 0.01234 24 Au -0.00614 -0.00548 -0.00677 25 Au 0.00180 -0.01200 0.01650 26 Au -0.00649 -0.01296 0.00309 27 Au -0.02451 0.02403 0.01352 28 Au -0.01164 -0.01244 0.00092 29 Au -0.00633 -0.01214 -0.00991 30 Au -0.00375 0.00440 -0.00371 31 Au 0.01424 0.01131 -0.00645 32 Au 0.00614 -0.01263 0.00881 33 Au 0.00497 -0.00357 0.00496 34 Au -0.00236 -0.00958 -0.01275 35 Au -0.00048 0.01354 0.00349 36 Au -0.00562 0.00545 0.00749 37 Au -0.00688 0.01298 0.01098 38 C 0.04007 -0.11663 -0.12158 39 O 0.01177 -0.01392 0.00357 Forces in eV/Ang: 0 Au 0.01843 -0.00542 -0.00675 1 Au -0.00694 0.00373 -0.00056 2 Au 0.00811 -0.00040 0.00595 3 Au -0.00069 0.00580 0.00841 4 Au 0.00833 0.01509 -0.00332 5 Au 0.00431 -0.00546 -0.00359 6 Au 0.00830 -0.01950 0.00636 7 Au 0.00349 -0.00731 0.02343 8 Au -0.00289 0.01090 0.00871 9 Au -0.00005 -0.00537 0.00258 10 Au 0.00951 -0.01197 -0.00415 11 Au -0.02181 0.02100 0.02105 12 Au -0.00767 -0.00206 -0.00258 13 Au -0.01914 -0.00405 -0.01484 14 Au 0.01014 0.01190 0.00076 15 Au 0.00837 0.01038 -0.00776 16 Au -0.00460 -0.00491 0.00189 17 Au -0.00315 0.00998 -0.01852 18 Au 0.00140 0.00871 0.00325 19 Au 0.00022 0.00259 0.00063 20 Au 0.01078 0.02054 -0.00279 21 Au 0.00739 -0.00265 -0.00488 22 Au -0.00494 0.01766 0.00560 23 Au -0.00024 -0.00958 0.01234 24 Au -0.00614 -0.00548 -0.00677 25 Au 0.00180 -0.01200 0.01650 26 Au -0.00649 -0.01296 0.00309 27 Au -0.02451 0.02403 0.01352 28 Au -0.01164 -0.01244 0.00092 29 Au -0.00633 -0.01214 -0.00991 30 Au -0.00375 0.00440 -0.00371 31 Au 0.01424 0.01131 -0.00645 32 Au 0.00614 -0.01263 0.00881 33 Au 0.00497 -0.00357 0.00496 34 Au -0.00236 -0.00958 -0.01275 35 Au -0.00048 0.01354 0.00349 36 Au -0.00562 0.00545 0.00749 37 Au -0.00688 0.01298 0.01098 38 C 0.04007 -0.11663 -0.12158 39 O 0.01177 -0.01392 0.00357 Positions: 0 Au 11.0426 10.0863 10.0851 1 Au 7.0793 10.0056 9.9972 2 Au 8.9316 12.0475 10.0499 3 Au 9.1343 8.0539 10.0357 4 Au 8.9349 10.0384 12.0511 5 Au 9.1186 10.0534 8.0567 6 Au 8.8948 12.0596 14.0782 7 Au 9.0954 12.1021 6.0191 8 Au 9.0080 8.0467 14.0486 9 Au 9.1875 8.0134 5.9948 10 Au 13.1542 10.0379 12.1462 11 Au 13.1427 10.0664 8.0689 12 Au 5.0555 9.9429 12.0083 13 Au 5.1979 9.9653 7.9652 14 Au 10.9670 13.9816 10.0893 15 Au 11.1089 6.0354 10.0808 16 Au 6.9256 14.1018 10.0011 17 Au 7.1773 5.9138 10.0506 18 Au 8.8955 14.0707 12.0603 19 Au 9.0009 14.0558 8.0406 20 Au 9.0859 6.0151 12.0976 21 Au 9.1807 5.9930 8.0138 22 Au 10.9945 10.0953 13.9891 23 Au 11.1195 10.0875 6.0393 24 Au 6.9297 9.9965 14.1036 25 Au 7.1964 10.0495 5.9234 26 Au 13.1747 12.1287 10.0633 27 Au 13.1402 8.0637 10.0652 28 Au 5.0458 11.9972 9.9522 29 Au 5.1912 7.9642 9.9660 30 Au 11.0822 12.2030 12.2016 31 Au 11.1970 12.1688 7.9914 32 Au 11.2014 7.9734 12.1763 33 Au 11.2677 7.9515 7.9427 34 Au 6.7966 12.1831 12.1937 35 Au 6.8303 12.2455 7.7715 36 Au 6.8293 7.7538 12.2407 37 Au 7.0434 7.8125 7.8208 38 C 14.6370 11.5396 11.5617 39 O 15.6577 11.9669 11.9759 .------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | Au | | | Au Au Au | | | Au Au | | | Au O | | | Au Au Au Au Au C | | | AAu Au Au Au | | | Au Au | | | Au Au | | | Au Au Au AuAu | | | AuAu Au Au Au | | | AuAu | | | Au Au Au | | | Au | | .--------------Au--------------------------------. | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / |/ / *------------------------------------------------* Unit Cell: Periodic Length Points Spacing ----------------------------------------- x-axis no 20.0000 112 0.1786 y-axis no 20.0000 112 0.1786 z-axis no 20.0000 112 0.1786 Using the PBE Exchange-Correlation Functional. Spin-Paired Calculation Au-setup: name : Gold id : b12133f335f6ca0d89c4b1ccaa844e9a Z : 79 valence: 11 core : 68 charge : 0.0 file : /home/camp/askhl/setups/Au.PBE.gz cutoffs: 1.32(comp), 2.33(filt), 2.81(core), lmax=2 valence states: energy radius 6s(1) -5.728 1.323 6p(0) -0.775 1.323 5d(10) -6.891 1.323 *s 21.484 1.323 *p 26.436 1.323 *d 20.321 1.323 C-setup: name : Carbon id : 4aa54d4b901d75f77cc0ea3eec22967b Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/camp/askhl/setups/C.PBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2) -13.751 0.635 2p(2) -5.284 0.635 *s 13.461 0.635 *p 21.927 0.635 *d 0.000 0.635 O-setup: name : Oxygen id : c7d727ddbf81696289a2bba6bb064aec Z : 8 valence: 6 core : 2 charge : 0.0 file : /home/camp/askhl/setups/O.PBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -23.961 0.741 2p(4) -9.029 0.741 *s 3.251 0.741 *p 18.182 0.741 *d 0.000 0.741 Total Charge: 0.000000 Fermi Temperature: 0.010000 Mode: lcao Eigen Solver: lcao (direct) Diagonalizer: Lapack Inverse Cholesky: Lapack Poisson Solver: GaussSeidel (Mehrstellen finite-difference stencil) Interpolation: 6th Order Reference Energy: -19633809.731714 Gamma Point Calculation Using Domain Decomposition: 2 x 2 x 1 1 k-point in the Irreducible Part of the Brillouin Zone (total: 1) Linear Mixing Parameter: 0.1 Pulay Mixing with 5 Old Densities Damping of Long Wave Oscillations: 100 Convergence Criteria: Total Energy Change per Atom: 0.001 eV / atom Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 250 Bands to Converge: Occupied States Only Number of Valence Electrons: 428 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 09:13:26 -79.06273 3 5 iter: 2 09:13:46 -3.0 -79.05562 2 3 iter: 3 09:14:04 -3.1 -79.05200 2 2 iter: 4 09:14:24 -3.3 -79.05026 2 3 iter: 5 09:14:43 -3.6 -79.04898 2 2 iter: 6 09:15:01 -3.8 -79.05031 1 2 iter: 7 09:15:20 -4.0 -79.05070 2 2 ------------------------------------ Converged After 7 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -19633809.73171) ------------------------- Kinetic: -486.14004 Potential: +462.49579 External: +0.00000 XC: -56.66839 Entropy (-ST): -0.00132 Local: +1.26260 ------------------------- Free Energy: -79.05136 Zero Kelvin: -79.05070 Fermi Level: -4.35389732552 Band Eigenvalues Occupancy 0 -28.01008 2.00000 1 -14.57575 2.00000 2 -12.92755 2.00000 3 -11.98095 2.00000 4 -11.73968 2.00000 5 -11.72344 2.00000 6 -11.59596 2.00000 7 -11.47010 2.00000 8 -11.08045 2.00000 9 -10.97697 2.00000 10 -10.92035 2.00000 11 -10.87765 2.00000 12 -10.81408 2.00000 13 -10.73381 2.00000 14 -10.72004 2.00000 15 -10.69103 2.00000 16 -10.64558 2.00000 17 -10.62541 2.00000 18 -10.62325 2.00000 19 -10.44573 2.00000 20 -10.43655 2.00000 21 -10.41581 2.00000 22 -10.30496 2.00000 23 -10.27159 2.00000 24 -10.25531 2.00000 25 -10.12260 2.00000 26 -10.10397 2.00000 27 -10.09539 2.00000 28 -10.07245 2.00000 29 -10.02757 2.00000 30 -10.00967 2.00000 31 -9.99119 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130 -7.55491 2.00000 131 -7.54579 2.00000 132 -7.53323 2.00000 133 -7.51179 2.00000 134 -7.49841 2.00000 135 -7.48184 2.00000 136 -7.46395 2.00000 137 -7.45164 2.00000 138 -7.42018 2.00000 139 -7.40882 2.00000 140 -7.40199 2.00000 141 -7.36618 2.00000 142 -7.32294 2.00000 143 -7.31323 2.00000 144 -7.28459 2.00000 145 -7.27081 2.00000 146 -7.26202 2.00000 147 -7.25291 2.00000 148 -7.24449 2.00000 149 -7.23489 2.00000 150 -7.22012 2.00000 151 -7.18847 2.00000 152 -7.17862 2.00000 153 -7.16779 2.00000 154 -7.15278 2.00000 155 -7.13735 2.00000 156 -7.09701 2.00000 157 -7.09286 2.00000 158 -7.04409 2.00000 159 -7.03945 2.00000 160 -7.02541 2.00000 161 -7.01404 2.00000 162 -7.00457 2.00000 163 -6.98548 2.00000 164 -6.98069 2.00000 165 -6.97779 2.00000 166 -6.96185 2.00000 167 -6.95224 2.00000 168 -6.94433 2.00000 169 -6.93969 2.00000 170 -6.93448 2.00000 171 -6.93188 2.00000 172 -6.92315 2.00000 173 -6.92206 2.00000 174 -6.90360 2.00000 175 -6.89686 2.00000 176 -6.89165 2.00000 177 -6.88239 2.00000 178 -6.87619 2.00000 179 -6.87582 2.00000 180 -6.87278 2.00000 181 -6.86260 2.00000 182 -6.85483 2.00000 183 -6.84786 2.00000 184 -6.84494 2.00000 185 -6.83689 2.00000 186 -6.79942 2.00000 187 -6.79633 2.00000 188 -6.76420 2.00000 189 -6.74867 2.00000 190 -6.65781 2.00000 191 -6.63714 2.00000 192 -6.61299 2.00000 193 -6.58942 2.00000 194 -6.57959 2.00000 195 -6.57584 2.00000 196 -6.56788 2.00000 197 -6.55626 2.00000 198 -6.50717 2.00000 199 -6.45767 2.00000 200 -6.44859 2.00000 201 -6.34988 2.00000 202 -6.34694 2.00000 203 -6.34545 2.00000 204 -6.30892 2.00000 205 -5.94657 2.00000 206 -5.90393 2.00000 207 -5.72881 2.00000 208 -5.71969 2.00000 209 -5.70848 2.00000 210 -5.55822 2.00000 211 -5.18170 2.00000 212 -4.55593 2.00000 213 -4.40626 1.98941 214 -4.30152 0.01056 215 -4.24030 0.00002 216 -4.10570 0.00000 217 -4.00379 0.00000 218 -3.97963 0.00000 219 -3.77443 0.00000 220 -3.65283 0.00000 221 -3.62613 0.00000 222 -3.53707 0.00000 223 -2.97892 0.00000 224 -2.91881 0.00000 225 -2.37332 0.00000 226 -2.23671 0.00000 227 -2.12427 0.00000 228 -2.11260 0.00000 229 -1.88265 0.00000 230 -1.84715 0.00000 231 -1.57610 0.00000 232 -1.31610 0.00000 233 -1.09066 0.00000 234 -1.07771 0.00000 235 -0.49385 0.00000 236 -0.47146 0.00000 237 -0.26747 0.00000 238 -0.22389 0.00000 239 0.52452 0.00000 240 0.59869 0.00000 241 0.76706 0.00000 242 0.81056 0.00000 243 0.99756 0.00000 244 1.16783 0.00000 245 1.19860 0.00000 246 1.26183 0.00000 247 1.32164 0.00000 248 1.54495 0.00000 249 1.66877 0.00000 Total Charge: -0.000000 electrons Dipole Moment: [-0.28306577 -0.04946526 -0.05422808] Forces in eV/Ang: 0 Au 0.23235 0.03755 0.05991 1 Au 0.08562 0.12521 0.27766 2 Au -0.06932 -0.09255 0.08951 3 Au -0.20474 -0.23716 0.01557 4 Au -0.03833 0.09634 -0.12662 5 Au -0.07379 -0.08185 -0.28487 6 Au 0.03886 -0.04865 0.02285 7 Au 0.00717 -0.00591 0.03293 8 Au -0.02828 0.00334 -0.01500 9 Au -0.00995 0.03417 0.06305 10 Au 0.09925 0.00933 -0.05793 11 Au -0.07067 0.08633 0.01303 12 Au 0.01860 0.13220 -0.07085 13 Au -0.09990 -0.08543 -0.08248 14 Au 0.06302 0.11876 -0.02672 15 Au 0.06784 0.03336 0.03088 16 Au -0.03686 -0.03792 0.00916 17 Au 0.12326 0.17253 -0.06194 18 Au -0.01672 0.05543 0.00775 19 Au -0.04556 -0.03736 0.02238 20 Au 0.03501 0.05301 -0.03473 21 Au 0.00125 0.02962 0.00906 22 Au -0.10440 -0.05479 0.10164 23 Au 0.00381 0.01898 0.04323 24 Au -0.02709 -0.01950 -0.01436 25 Au 0.05216 -0.04547 0.14402 26 Au -0.10330 -0.00177 -0.08047 27 Au -0.09203 0.00376 0.08243 28 Au 0.03686 -0.03016 0.16417 29 Au -0.07358 -0.03451 -0.07215 30 Au -0.00041 -0.02772 0.00225 31 Au 0.07849 -0.05570 -0.05563 32 Au 0.01763 -0.03850 -0.06956 33 Au -0.06908 -0.02974 0.01829 34 Au -0.09374 -0.09355 -0.14717 35 Au 0.18864 0.04579 -0.11846 36 Au 0.18577 -0.04629 0.06891 37 Au -0.03298 0.06156 0.02111 38 C -0.41478 -0.07509 -0.06011 39 O 0.34807 0.09340 0.10308 Forces in eV/Ang: 0 Au 0.23235 0.03755 0.05991 1 Au 0.08562 0.12521 0.27766 2 Au -0.06932 -0.09255 0.08951 3 Au -0.20474 -0.23716 0.01557 4 Au -0.03833 0.09634 -0.12662 5 Au -0.07379 -0.08185 -0.28487 6 Au 0.03886 -0.04865 0.02285 7 Au 0.00717 -0.00591 0.03293 8 Au -0.02828 0.00334 -0.01500 9 Au -0.00995 0.03417 0.06305 10 Au 0.09925 0.00933 -0.05793 11 Au -0.07067 0.08633 0.01303 12 Au 0.01860 0.13220 -0.07085 13 Au -0.09990 -0.08543 -0.08248 14 Au 0.06302 0.11876 -0.02672 15 Au 0.06784 0.03336 0.03088 16 Au -0.03686 -0.03792 0.00916 17 Au 0.12326 0.17253 -0.06194 18 Au -0.01672 0.05543 0.00775 19 Au -0.04556 -0.03736 0.02238 20 Au 0.03501 0.05301 -0.03473 21 Au 0.00125 0.02962 0.00906 22 Au -0.10440 -0.05479 0.10164 23 Au 0.00381 0.01898 0.04323 24 Au -0.02709 -0.01950 -0.01436 25 Au 0.05216 -0.04547 0.14402 26 Au -0.10330 -0.00177 -0.08047 27 Au -0.09203 0.00376 0.08243 28 Au 0.03686 -0.03016 0.16417 29 Au -0.07358 -0.03451 -0.07215 30 Au -0.00041 -0.02772 0.00225 31 Au 0.07849 -0.05570 -0.05563 32 Au 0.01763 -0.03850 -0.06956 33 Au -0.06908 -0.02974 0.01829 34 Au -0.09374 -0.09355 -0.14717 35 Au 0.18864 0.04579 -0.11846 36 Au 0.18577 -0.04629 0.06891 37 Au -0.03298 0.06156 0.02111 38 C -0.41478 -0.07509 -0.06011 39 O 0.34807 0.09340 0.10308 Positions: 0 Au 11.0259 10.1120 10.1107 1 Au 7.0905 10.0222 10.0318 2 Au 8.8954 12.0632 10.0565 3 Au 9.1072 8.0286 10.0209 4 Au 8.8980 10.0423 12.0661 5 Au 9.1026 10.0281 8.0302 6 Au 8.9341 12.0552 14.0725 7 Au 9.0904 12.1277 6.0494 8 Au 8.9912 8.0778 14.0673 9 Au 9.2230 8.0280 6.0061 10 Au 13.1394 10.0519 12.1806 11 Au 13.1587 10.0878 8.0987 12 Au 5.0508 9.9060 11.9936 13 Au 5.2199 9.9489 7.9362 14 Au 10.9999 13.9845 10.0669 15 Au 11.1123 6.0625 10.1100 16 Au 6.8886 14.1144 10.0094 17 Au 7.1893 5.8787 10.0657 18 Au 8.8569 14.0680 12.0703 19 Au 8.9763 14.0839 8.0549 20 Au 9.0730 6.0424 12.1238 21 Au 9.2124 6.0023 8.0364 22 Au 10.9977 10.0555 13.9921 23 Au 11.1293 10.1159 6.0658 24 Au 6.8927 9.9996 14.1185 25 Au 7.2269 10.0620 5.9007 26 Au 13.1774 12.1149 10.0258 27 Au 13.1563 8.0943 10.0853 28 Au 5.0637 12.0206 9.9792 29 Au 5.2134 7.9373 9.9464 30 Au 11.0992 12.1729 12.1815 31 Au 11.2026 12.1404 7.9639 32 Au 11.2009 7.9877 12.2137 33 Au 11.3017 7.9691 7.9543 34 Au 6.7584 12.1859 12.2052 35 Au 6.8555 12.2368 7.7681 36 Au 6.8665 7.7664 12.2331 37 Au 7.0072 7.8278 7.8280 38 C 14.6524 11.5084 11.5419 39 O 15.6704 11.9373 11.9520 .------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | Au | | | Au Au Au | | | Au Au | | | Au O | | | Au Au Au Au Au C | | | AAu Au Au Au | | | Au Au Au Au | | | | | | Au Au Au AuAu | | | AuAu Au Au Au | | | AuAu | | | Au Au Au | | | Au | | .--------------Au--------------------------------. | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / |/ / *------------------------------------------------* Unit Cell: Periodic Length Points Spacing ----------------------------------------- x-axis no 20.0000 112 0.1786 y-axis no 20.0000 112 0.1786 z-axis no 20.0000 112 0.1786 Using the PBE Exchange-Correlation Functional. Spin-Paired Calculation Au-setup: name : Gold id : b12133f335f6ca0d89c4b1ccaa844e9a Z : 79 valence: 11 core : 68 charge : 0.0 file : /home/camp/askhl/setups/Au.PBE.gz cutoffs: 1.32(comp), 2.33(filt), 2.81(core), lmax=2 valence states: energy radius 6s(1) -5.728 1.323 6p(0) -0.775 1.323 5d(10) -6.891 1.323 *s 21.484 1.323 *p 26.436 1.323 *d 20.321 1.323 C-setup: name : Carbon id : 4aa54d4b901d75f77cc0ea3eec22967b Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/camp/askhl/setups/C.PBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2) -13.751 0.635 2p(2) -5.284 0.635 *s 13.461 0.635 *p 21.927 0.635 *d 0.000 0.635 O-setup: name : Oxygen id : c7d727ddbf81696289a2bba6bb064aec Z : 8 valence: 6 core : 2 charge : 0.0 file : /home/camp/askhl/setups/O.PBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -23.961 0.741 2p(4) -9.029 0.741 *s 3.251 0.741 *p 18.182 0.741 *d 0.000 0.741 Total Charge: 0.000000 Fermi Temperature: 0.010000 Mode: lcao Eigen Solver: lcao (direct) Diagonalizer: Lapack Inverse Cholesky: Lapack Poisson Solver: GaussSeidel (Mehrstellen finite-difference stencil) Interpolation: 6th Order Reference Energy: -19633809.731714 Gamma Point Calculation Using Domain Decomposition: 2 x 2 x 1 1 k-point in the Irreducible Part of the Brillouin Zone (total: 1) Linear Mixing Parameter: 0.1 Pulay Mixing with 5 Old Densities Damping of Long Wave Oscillations: 100 Convergence Criteria: Total Energy Change per Atom: 0.001 eV / atom Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 250 Bands to Converge: Occupied States Only Number of Valence Electrons: 428 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 09:16:12 -78.96927 2 5 iter: 2 09:16:31 -2.8 -78.95548 3 3 iter: 3 09:16:51 -3.0 -78.94941 2 3 iter: 4 09:17:11 -3.1 -78.94780 2 3 iter: 5 09:17:31 -3.3 -78.94603 2 3 iter: 6 09:17:50 -3.6 -78.94564 2 2 iter: 7 09:18:08 -3.8 -78.94620 2 2 iter: 8 09:18:27 -4.1 -78.94639 2 2 ------------------------------------ Converged After 8 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -19633809.73171) ------------------------- Kinetic: -483.76304 Potential: +460.40629 External: +0.00000 XC: -56.86162 Entropy (-ST): -0.00218 Local: +1.27307 ------------------------- Free Energy: -78.94748 Zero Kelvin: -78.94639 Fermi Level: -4.35690271308 Band Eigenvalues Occupancy 0 -28.07463 2.00000 1 -14.51075 2.00000 2 -12.90425 2.00000 3 -11.97537 2.00000 4 -11.76438 2.00000 5 -11.69987 2.00000 6 -11.56325 2.00000 7 -11.47574 2.00000 8 -11.09930 2.00000 9 -10.94454 2.00000 10 -10.93441 2.00000 11 -10.86798 2.00000 12 -10.81309 2.00000 13 -10.73367 2.00000 14 -10.71764 2.00000 15 -10.67186 2.00000 16 -10.64130 2.00000 17 -10.61198 2.00000 18 -10.61014 2.00000 19 -10.43490 2.00000 20 -10.41876 2.00000 21 -10.40531 2.00000 22 -10.30998 2.00000 23 -10.26745 2.00000 24 -10.25443 2.00000 25 -10.13497 2.00000 26 -10.11899 2.00000 27 -10.10486 2.00000 28 -10.06931 2.00000 29 -10.02678 2.00000 30 -10.01587 2.00000 31 -10.00412 2.00000 32 -9.94052 2.00000 33 -9.92523 2.00000 34 -9.91698 2.00000 35 -9.90825 2.00000 36 -9.88813 2.00000 37 -9.88048 2.00000 38 -9.87498 2.00000 39 -9.86034 2.00000 40 -9.85592 2.00000 41 -9.84200 2.00000 42 -9.81174 2.00000 43 -9.77397 2.00000 44 -9.72784 2.00000 45 -9.72587 2.00000 46 -9.64463 2.00000 47 -9.62349 2.00000 48 -9.50667 2.00000 49 -9.49987 2.00000 50 -9.49649 2.00000 51 -9.46825 2.00000 52 -9.45858 2.00000 53 -9.44462 2.00000 54 -9.37067 2.00000 55 -9.27555 2.00000 56 -9.24925 2.00000 57 -9.24047 2.00000 58 -9.21820 2.00000 59 -9.19285 2.00000 60 -9.18428 2.00000 61 -9.15709 2.00000 62 -9.14267 2.00000 63 -9.12962 2.00000 64 -9.12194 2.00000 65 -9.11174 2.00000 66 -9.10398 2.00000 67 -9.09010 2.00000 68 -9.06185 2.00000 69 -9.05172 2.00000 70 -9.02664 2.00000 71 -9.00902 2.00000 72 -8.99469 2.00000 73 -8.97781 2.00000 74 -8.95306 2.00000 75 -8.94093 2.00000 76 -8.93138 2.00000 77 -8.92234 2.00000 78 -8.86206 2.00000 79 -8.83933 2.00000 80 -8.82159 2.00000 81 -8.81833 2.00000 82 -8.71800 2.00000 83 -8.71044 2.00000 84 -8.69415 2.00000 85 -8.68056 2.00000 86 -8.65371 2.00000 87 -8.62510 2.00000 88 -8.62072 2.00000 89 -8.58094 2.00000 90 -8.56648 2.00000 91 -8.50294 2.00000 92 -8.47659 2.00000 93 -8.44827 2.00000 94 -8.41989 2.00000 95 -8.41278 2.00000 96 -8.38009 2.00000 97 -8.36547 2.00000 98 -8.33903 2.00000 99 -8.30143 2.00000 100 -8.27588 2.00000 101 -8.25384 2.00000 102 -8.24370 2.00000 103 -8.23257 2.00000 104 -8.22551 2.00000 105 -8.21429 2.00000 106 -8.19101 2.00000 107 -8.16099 2.00000 108 -8.15486 2.00000 109 -8.13024 2.00000 110 -8.10271 2.00000 111 -8.08716 2.00000 112 -8.07186 2.00000 113 -8.05854 2.00000 114 -8.03617 2.00000 115 -8.03347 2.00000 116 -8.01906 2.00000 117 -8.00802 2.00000 118 -8.00019 2.00000 119 -7.98059 2.00000 120 -7.96284 2.00000 121 -7.95149 2.00000 122 -7.92404 2.00000 123 -7.91665 2.00000 124 -7.85832 2.00000 125 -7.69169 2.00000 126 -7.62047 2.00000 127 -7.59987 2.00000 128 -7.59596 2.00000 129 -7.58081 2.00000 130 -7.57141 2.00000 131 -7.55045 2.00000 132 -7.52245 2.00000 133 -7.50693 2.00000 134 -7.48288 2.00000 135 -7.46564 2.00000 136 -7.45649 2.00000 137 -7.45033 2.00000 138 -7.42112 2.00000 139 -7.40725 2.00000 140 -7.39662 2.00000 141 -7.36223 2.00000 142 -7.32690 2.00000 143 -7.31333 2.00000 144 -7.27875 2.00000 145 -7.27144 2.00000 146 -7.26310 2.00000 147 -7.24563 2.00000 148 -7.23361 2.00000 149 -7.22825 2.00000 150 -7.21076 2.00000 151 -7.17819 2.00000 152 -7.17128 2.00000 153 -7.16217 2.00000 154 -7.15474 2.00000 155 -7.12348 2.00000 156 -7.08415 2.00000 157 -7.07630 2.00000 158 -7.04376 2.00000 159 -7.02901 2.00000 160 -7.02433 2.00000 161 -7.01739 2.00000 162 -7.00768 2.00000 163 -6.98668 2.00000 164 -6.97567 2.00000 165 -6.96999 2.00000 166 -6.96294 2.00000 167 -6.94880 2.00000 168 -6.94575 2.00000 169 -6.93750 2.00000 170 -6.93221 2.00000 171 -6.92840 2.00000 172 -6.92428 2.00000 173 -6.91226 2.00000 174 -6.89820 2.00000 175 -6.89642 2.00000 176 -6.88760 2.00000 177 -6.88362 2.00000 178 -6.87635 2.00000 179 -6.87072 2.00000 180 -6.86429 2.00000 181 -6.86048 2.00000 182 -6.84812 2.00000 183 -6.84118 2.00000 184 -6.83965 2.00000 185 -6.82356 2.00000 186 -6.78612 2.00000 187 -6.78325 2.00000 188 -6.75675 2.00000 189 -6.73853 2.00000 190 -6.65229 2.00000 191 -6.63473 2.00000 192 -6.60663 2.00000 193 -6.58611 2.00000 194 -6.57606 2.00000 195 -6.57076 2.00000 196 -6.56536 2.00000 197 -6.54332 2.00000 198 -6.50199 2.00000 199 -6.45353 2.00000 200 -6.44556 2.00000 201 -6.35485 2.00000 202 -6.34825 2.00000 203 -6.34079 2.00000 204 -6.29968 2.00000 205 -5.92363 2.00000 206 -5.90091 2.00000 207 -5.72628 2.00000 208 -5.71878 2.00000 209 -5.71594 2.00000 210 -5.54161 2.00000 211 -5.19319 2.00000 212 -4.54765 2.00000 213 -4.40321 1.98070 214 -4.31058 0.01928 215 -4.24150 0.00002 216 -4.08512 0.00000 217 -4.00008 0.00000 218 -3.97320 0.00000 219 -3.77518 0.00000 220 -3.66402 0.00000 221 -3.62509 0.00000 222 -3.54328 0.00000 223 -2.95310 0.00000 224 -2.90826 0.00000 225 -2.39034 0.00000 226 -2.23522 0.00000 227 -2.12177 0.00000 228 -2.08640 0.00000 229 -1.88067 0.00000 230 -1.85387 0.00000 231 -1.58148 0.00000 232 -1.30922 0.00000 233 -1.08384 0.00000 234 -1.06039 0.00000 235 -0.49427 0.00000 236 -0.48787 0.00000 237 -0.27866 0.00000 238 -0.21029 0.00000 239 0.53001 0.00000 240 0.61434 0.00000 241 0.77096 0.00000 242 0.83108 0.00000 243 0.99840 0.00000 244 1.16854 0.00000 245 1.18526 0.00000 246 1.26331 0.00000 247 1.31023 0.00000 248 1.53081 0.00000 249 1.68049 0.00000 Total Charge: 0.000000 electrons Dipole Moment: [-0.28236675 -0.03293636 -0.03577041] Forces in eV/Ang: 0 Au -0.04339 -0.23641 -0.14131 1 Au -0.24560 -0.05541 -0.15706 2 Au 0.26596 0.00163 -0.04554 3 Au 0.00741 0.19846 0.13551 4 Au 0.21705 0.09411 -0.13047 5 Au 0.00496 0.05879 0.28239 6 Au -0.11639 -0.10137 -0.03785 7 Au 0.09469 0.03886 -0.13310 8 Au -0.03281 -0.09231 0.13765 9 Au -0.14465 -0.14986 0.06865 10 Au 0.28306 0.01135 -0.17837 11 Au 0.02105 -0.09928 -0.13246 12 Au -0.02560 0.17041 -0.04308 13 Au -0.09716 0.22456 0.20072 14 Au -0.21782 -0.14217 0.04163 15 Au 0.14020 0.06569 0.08536 16 Au 0.06947 0.08471 -0.01364 17 Au 0.09117 0.15731 -0.13991 18 Au 0.19961 -0.03284 -0.11486 19 Au 0.10506 -0.08068 0.14226 20 Au 0.18632 -0.06632 -0.02688 21 Au -0.18337 0.07849 -0.14803 22 Au -0.16322 0.28348 0.25566 23 Au 0.06721 -0.14351 -0.18130 24 Au 0.01104 0.09858 -0.00512 25 Au -0.06157 -0.10977 0.03526 26 Au 0.04069 0.08210 0.15537 27 Au -0.17827 -0.00995 0.15770 28 Au -0.08210 -0.27879 -0.14189 29 Au -0.10712 0.06494 0.11390 30 Au -0.20141 0.20771 0.01572 31 Au -0.11571 0.35279 0.28253 32 Au -0.01606 -0.26478 -0.38989 33 Au -0.11654 -0.03629 0.08418 34 Au 0.10153 -0.10070 0.11107 35 Au -0.05618 0.00888 0.05970 36 Au -0.08194 -0.05727 0.00232 37 Au 0.47466 -0.23801 -0.19332 38 C -0.64991 -0.16210 -0.18234 39 O 0.58145 0.18979 0.18910 Forces in eV/Ang: 0 Au -0.04339 -0.23641 -0.14131 1 Au -0.24560 -0.05541 -0.15706 2 Au 0.26596 0.00163 -0.04554 3 Au 0.00741 0.19846 0.13551 4 Au 0.21705 0.09411 -0.13047 5 Au 0.00496 0.05879 0.28239 6 Au -0.11639 -0.10137 -0.03785 7 Au 0.09469 0.03886 -0.13310 8 Au -0.03281 -0.09231 0.13765 9 Au -0.14465 -0.14986 0.06865 10 Au 0.28306 0.01135 -0.17837 11 Au 0.02105 -0.09928 -0.13246 12 Au -0.02560 0.17041 -0.04308 13 Au -0.09716 0.22456 0.20072 14 Au -0.21782 -0.14217 0.04163 15 Au 0.14020 0.06569 0.08536 16 Au 0.06947 0.08471 -0.01364 17 Au 0.09117 0.15731 -0.13991 18 Au 0.19961 -0.03284 -0.11486 19 Au 0.10506 -0.08068 0.14226 20 Au 0.18632 -0.06632 -0.02688 21 Au -0.18337 0.07849 -0.14803 22 Au -0.16322 0.28348 0.25566 23 Au 0.06721 -0.14351 -0.18130 24 Au 0.01104 0.09858 -0.00512 25 Au -0.06157 -0.10977 0.03526 26 Au 0.04069 0.08210 0.15537 27 Au -0.17827 -0.00995 0.15770 28 Au -0.08210 -0.27879 -0.14189 29 Au -0.10712 0.06494 0.11390 30 Au -0.20141 0.20771 0.01572 31 Au -0.11571 0.35279 0.28253 32 Au -0.01606 -0.26478 -0.38989 33 Au -0.11654 -0.03629 0.08418 34 Au 0.10153 -0.10070 0.11107 35 Au -0.05618 0.00888 0.05970 36 Au -0.08194 -0.05727 0.00232 37 Au 0.47466 -0.23801 -0.19332 38 C -0.64991 -0.16210 -0.18234 39 O 0.58145 0.18979 0.18910 Positions: 0 Au 11.0099 10.1379 10.1367 1 Au 7.0854 10.0162 10.0191 2 Au 8.9316 12.0476 10.0499 3 Au 9.1342 8.0539 10.0359 4 Au 8.9349 10.0386 12.0511 5 Au 9.0981 10.0195 8.0223 6 Au 8.9732 12.0479 14.0678 7 Au 9.0955 12.1018 6.0193 8 Au 9.0081 8.0467 14.0487 9 Au 9.1876 8.0124 5.9958 10 Au 13.1546 10.0378 12.1465 11 Au 13.1424 10.0665 8.0690 12 Au 5.0464 9.8689 11.9794 13 Au 5.1966 9.9664 7.9635 14 Au 10.9925 13.9832 10.0727 15 Au 11.1090 6.0357 10.0806 16 Au 6.9256 14.1018 10.0011 17 Au 7.1914 5.8784 10.0643 18 Au 8.8490 14.0675 12.0731 19 Au 9.0009 14.0558 8.0407 20 Au 9.0697 6.0529 12.1312 21 Au 9.1807 5.9933 8.0137 22 Au 11.0028 10.0159 13.9946 23 Au 11.1196 10.0873 6.0396 24 Au 6.9297 9.9963 14.1036 25 Au 7.2509 10.0707 5.8837 26 Au 13.1806 12.1007 9.9886 27 Au 13.1396 8.0640 10.0652 28 Au 5.0677 12.0259 9.9859 29 Au 5.1904 7.9640 9.9653 30 Au 11.1167 12.1432 12.1612 31 Au 11.2084 12.1120 7.9363 32 Au 11.2018 7.9953 12.2362 33 Au 11.3186 7.9766 7.9588 34 Au 6.7966 12.1829 12.1936 35 Au 6.8930 12.2234 7.7634 36 Au 6.8802 7.7710 12.2300 37 Au 6.9714 7.8438 7.8357 38 C 14.6370 11.5395 11.5617 39 O 15.6578 11.9669 11.9759 .------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | Au | | | Au Au Au | | | Au | | | Au Au O | | | Au Au Au Au Au C | | | AuAu Au Au Au | | | Au Au Au | | | Au | | | Au Au Au AuAu | | | AuAu Au Au Au | | | Au Au Au | | | Au Au | | | Au | | .--------------Au--------------------------------. | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / |/ / *------------------------------------------------* Unit Cell: Periodic Length Points Spacing ----------------------------------------- x-axis no 20.0000 112 0.1786 y-axis no 20.0000 112 0.1786 z-axis no 20.0000 112 0.1786 Using the PBE Exchange-Correlation Functional. Spin-Paired Calculation Au-setup: name : Gold id : b12133f335f6ca0d89c4b1ccaa844e9a Z : 79 valence: 11 core : 68 charge : 0.0 file : /home/camp/askhl/setups/Au.PBE.gz cutoffs: 1.32(comp), 2.33(filt), 2.81(core), lmax=2 valence states: energy radius 6s(1) -5.728 1.323 6p(0) -0.775 1.323 5d(10) -6.891 1.323 *s 21.484 1.323 *p 26.436 1.323 *d 20.321 1.323 C-setup: name : Carbon id : 4aa54d4b901d75f77cc0ea3eec22967b Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/camp/askhl/setups/C.PBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2) -13.751 0.635 2p(2) -5.284 0.635 *s 13.461 0.635 *p 21.927 0.635 *d 0.000 0.635 O-setup: name : Oxygen id : c7d727ddbf81696289a2bba6bb064aec Z : 8 valence: 6 core : 2 charge : 0.0 file : /home/camp/askhl/setups/O.PBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -23.961 0.741 2p(4) -9.029 0.741 *s 3.251 0.741 *p 18.182 0.741 *d 0.000 0.741 Total Charge: 0.000000 Fermi Temperature: 0.010000 Mode: lcao Eigen Solver: lcao (direct) Diagonalizer: Lapack Inverse Cholesky: Lapack Poisson Solver: GaussSeidel (Mehrstellen finite-difference stencil) Interpolation: 6th Order Reference Energy: -19633809.731714 Gamma Point Calculation Using Domain Decomposition: 2 x 2 x 1 1 k-point in the Irreducible Part of the Brillouin Zone (total: 1) Linear Mixing Parameter: 0.1 Pulay Mixing with 5 Old Densities Damping of Long Wave Oscillations: 100 Convergence Criteria: Total Energy Change per Atom: 0.001 eV / atom Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 250 Bands to Converge: Occupied States Only Number of Valence Electrons: 428 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 09:19:19 -78.83775 4 5 iter: 2 09:19:39 -2.8 -78.82038 3 3 iter: 3 09:19:58 -3.0 -78.81233 3 3 iter: 4 09:20:18 -3.2 -78.81194 2 3 iter: 5 09:20:37 -3.4 -78.81261 2 2 iter: 6 09:20:55 -3.6 -78.81230 2 2 iter: 7 09:21:14 -3.8 -78.81152 2 2 iter: 8 09:21:33 -4.2 -78.81150 2 2 ------------------------------------ Converged After 8 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -19633809.73171) ------------------------- Kinetic: -479.06280 Potential: +456.24748 External: +0.00000 XC: -57.29136 Entropy (-ST): -0.00554 Local: +1.29795 ------------------------- Free Energy: -78.81427 Zero Kelvin: -78.81150 Fermi Level: -4.36078522371 Band Eigenvalues Occupancy 0 -28.02187 2.00000 1 -14.50365 2.00000 2 -12.94780 2.00000 3 -11.97026 2.00000 4 -11.79107 2.00000 5 -11.67740 2.00000 6 -11.59750 2.00000 7 -11.45098 2.00000 8 -11.07127 2.00000 9 -10.99311 2.00000 10 -10.94599 2.00000 11 -10.90015 2.00000 12 -10.84305 2.00000 13 -10.75934 2.00000 14 -10.71414 2.00000 15 -10.69851 2.00000 16 -10.66984 2.00000 17 -10.63494 2.00000 18 -10.61756 2.00000 19 -10.48038 2.00000 20 -10.44982 2.00000 21 -10.42436 2.00000 22 -10.33919 2.00000 23 -10.28419 2.00000 24 -10.26757 2.00000 25 -10.15355 2.00000 26 -10.13714 2.00000 27 -10.11297 2.00000 28 -10.06095 2.00000 29 -10.05328 2.00000 30 -10.02976 2.00000 31 -10.00170 2.00000 32 -9.95369 2.00000 33 -9.93852 2.00000 34 -9.92792 2.00000 35 -9.91122 2.00000 36 -9.89770 2.00000 37 -9.89365 2.00000 38 -9.87193 2.00000 39 -9.85786 2.00000 40 -9.84687 2.00000 41 -9.84340 2.00000 42 -9.80894 2.00000 43 -9.78036 2.00000 44 -9.75032 2.00000 45 -9.73407 2.00000 46 -9.64521 2.00000 47 -9.62881 2.00000 48 -9.52426 2.00000 49 -9.50132 2.00000 50 -9.48813 2.00000 51 -9.48121 2.00000 52 -9.46376 2.00000 53 -9.44134 2.00000 54 -9.35352 2.00000 55 -9.26902 2.00000 56 -9.25994 2.00000 57 -9.25442 2.00000 58 -9.23606 2.00000 59 -9.20329 2.00000 60 -9.18355 2.00000 61 -9.16525 2.00000 62 -9.14871 2.00000 63 -9.14265 2.00000 64 -9.12603 2.00000 65 -9.10343 2.00000 66 -9.09423 2.00000 67 -9.08733 2.00000 68 -9.07356 2.00000 69 -9.04687 2.00000 70 -9.02854 2.00000 71 -9.00381 2.00000 72 -8.99810 2.00000 73 -8.98532 2.00000 74 -8.96324 2.00000 75 -8.94984 2.00000 76 -8.93077 2.00000 77 -8.91784 2.00000 78 -8.88160 2.00000 79 -8.85522 2.00000 80 -8.82543 2.00000 81 -8.82022 2.00000 82 -8.74203 2.00000 83 -8.72970 2.00000 84 -8.69637 2.00000 85 -8.68483 2.00000 86 -8.66710 2.00000 87 -8.63719 2.00000 88 -8.62109 2.00000 89 -8.58099 2.00000 90 -8.55814 2.00000 91 -8.51044 2.00000 92 -8.48086 2.00000 93 -8.45872 2.00000 94 -8.42358 2.00000 95 -8.41936 2.00000 96 -8.38641 2.00000 97 -8.36750 2.00000 98 -8.34883 2.00000 99 -8.30121 2.00000 100 -8.27304 2.00000 101 -8.25392 2.00000 102 -8.24813 2.00000 103 -8.23294 2.00000 104 -8.22722 2.00000 105 -8.22098 2.00000 106 -8.19741 2.00000 107 -8.17735 2.00000 108 -8.16399 2.00000 109 -8.11875 2.00000 110 -8.11003 2.00000 111 -8.09899 2.00000 112 -8.07617 2.00000 113 -8.05947 2.00000 114 -8.03985 2.00000 115 -8.03848 2.00000 116 -8.02111 2.00000 117 -8.00686 2.00000 118 -8.00161 2.00000 119 -7.98789 2.00000 120 -7.96136 2.00000 121 -7.94019 2.00000 122 -7.92439 2.00000 123 -7.90255 2.00000 124 -7.87924 2.00000 125 -7.68387 2.00000 126 -7.61708 2.00000 127 -7.60774 2.00000 128 -7.58859 2.00000 129 -7.58535 2.00000 130 -7.57503 2.00000 131 -7.53825 2.00000 132 -7.52944 2.00000 133 -7.50718 2.00000 134 -7.48663 2.00000 135 -7.46863 2.00000 136 -7.45656 2.00000 137 -7.44861 2.00000 138 -7.43229 2.00000 139 -7.40481 2.00000 140 -7.38381 2.00000 141 -7.37415 2.00000 142 -7.33272 2.00000 143 -7.31377 2.00000 144 -7.28173 2.00000 145 -7.26894 2.00000 146 -7.26500 2.00000 147 -7.25183 2.00000 148 -7.24378 2.00000 149 -7.22249 2.00000 150 -7.20905 2.00000 151 -7.18241 2.00000 152 -7.16650 2.00000 153 -7.16090 2.00000 154 -7.15345 2.00000 155 -7.14258 2.00000 156 -7.08996 2.00000 157 -7.08216 2.00000 158 -7.05251 2.00000 159 -7.03090 2.00000 160 -7.01964 2.00000 161 -7.01369 2.00000 162 -7.00437 2.00000 163 -6.99046 2.00000 164 -6.97598 2.00000 165 -6.97190 2.00000 166 -6.96211 2.00000 167 -6.95345 2.00000 168 -6.94886 2.00000 169 -6.93676 2.00000 170 -6.93050 2.00000 171 -6.92162 2.00000 172 -6.91771 2.00000 173 -6.91504 2.00000 174 -6.90237 2.00000 175 -6.89486 2.00000 176 -6.88866 2.00000 177 -6.88164 2.00000 178 -6.87258 2.00000 179 -6.86675 2.00000 180 -6.85960 2.00000 181 -6.85698 2.00000 182 -6.85006 2.00000 183 -6.84433 2.00000 184 -6.83727 2.00000 185 -6.82464 2.00000 186 -6.78390 2.00000 187 -6.78261 2.00000 188 -6.75679 2.00000 189 -6.73340 2.00000 190 -6.65491 2.00000 191 -6.63785 2.00000 192 -6.61540 2.00000 193 -6.60500 2.00000 194 -6.57556 2.00000 195 -6.56746 2.00000 196 -6.56083 2.00000 197 -6.53775 2.00000 198 -6.50864 2.00000 199 -6.44351 2.00000 200 -6.43907 2.00000 201 -6.36097 2.00000 202 -6.34574 2.00000 203 -6.33970 2.00000 204 -6.31604 2.00000 205 -5.93057 2.00000 206 -5.89162 2.00000 207 -5.72787 2.00000 208 -5.71392 2.00000 209 -5.70480 2.00000 210 -5.53563 2.00000 211 -5.19792 2.00000 212 -4.55953 2.00000 213 -4.39521 1.93799 214 -4.32635 0.06191 215 -4.26206 0.00010 216 -4.07900 0.00000 217 -3.99149 0.00000 218 -3.97013 0.00000 219 -3.77892 0.00000 220 -3.66826 0.00000 221 -3.62155 0.00000 222 -3.51856 0.00000 223 -2.95058 0.00000 224 -2.91254 0.00000 225 -2.38182 0.00000 226 -2.23354 0.00000 227 -2.12761 0.00000 228 -2.10831 0.00000 229 -1.87233 0.00000 230 -1.84858 0.00000 231 -1.57942 0.00000 232 -1.30462 0.00000 233 -1.08747 0.00000 234 -1.06937 0.00000 235 -0.51764 0.00000 236 -0.50236 0.00000 237 -0.29487 0.00000 238 -0.20828 0.00000 239 0.50549 0.00000 240 0.60697 0.00000 241 0.73223 0.00000 242 0.86047 0.00000 243 1.00163 0.00000 244 1.17428 0.00000 245 1.19045 0.00000 246 1.29236 0.00000 247 1.31438 0.00000 248 1.51022 0.00000 249 1.68718 0.00000 Total Charge: 0.000000 electrons Dipole Moment: [-0.30257644 -0.03124429 -0.03618429] Forces in eV/Ang: 0 Au 0.34807 -0.45069 -0.48366 1 Au -0.00181 0.09183 0.01245 2 Au -0.00419 0.10852 -0.03744 3 Au -0.07056 -0.23672 -0.12242 4 Au -0.13324 0.13206 0.07976 5 Au 0.08532 -0.03608 0.25676 6 Au -0.13102 -0.07729 -0.03854 7 Au 0.24451 0.19068 -0.14779 8 Au -0.16071 0.01599 0.33929 9 Au -0.00546 -0.15857 0.18371 10 Au 0.27432 -0.00090 -0.09620 11 Au 0.10287 -0.05229 -0.02635 12 Au 0.03049 0.50304 0.17483 13 Au -0.03570 0.27608 -0.02632 14 Au -0.11887 -0.18575 -0.03340 15 Au -0.01529 0.20133 0.18308 16 Au 0.01111 0.05414 -0.06852 17 Au 0.10446 0.33683 -0.14355 18 Au 0.34796 0.00228 -0.06660 19 Au 0.13413 -0.02956 0.08542 20 Au 0.27612 -0.25190 -0.23104 21 Au -0.09872 0.33010 0.01796 22 Au -0.04328 0.61173 0.40350 23 Au 0.02553 -0.18879 -0.20683 24 Au -0.01883 0.11878 -0.09230 25 Au -0.35212 -0.23725 0.09560 26 Au 0.06963 0.10538 0.22712 27 Au -0.18291 0.08155 0.28865 28 Au -0.01442 -0.22446 -0.11643 29 Au -0.08276 -0.26100 -0.01935 30 Au -0.19107 0.36833 0.23168 31 Au -0.12654 0.47749 0.34932 32 Au 0.19925 -0.63341 -0.81342 33 Au -0.51899 -0.21821 -0.07604 34 Au -0.07723 -0.31533 0.10665 35 Au -0.26035 -0.02751 0.14138 36 Au -0.14770 -0.10127 -0.02944 37 Au 0.59315 -0.28694 -0.17568 38 C -0.35176 -0.11022 -0.22036 39 O 0.25316 0.08994 0.06933 Forces in eV/Ang: 0 Au 0.34807 -0.45069 -0.48366 1 Au -0.00181 0.09183 0.01245 2 Au -0.00419 0.10852 -0.03744 3 Au -0.07056 -0.23672 -0.12242 4 Au -0.13324 0.13206 0.07976 5 Au 0.08532 -0.03608 0.25676 6 Au -0.13102 -0.07729 -0.03854 7 Au 0.24451 0.19068 -0.14779 8 Au -0.16071 0.01599 0.33929 9 Au -0.00546 -0.15857 0.18371 10 Au 0.27432 -0.00090 -0.09620 11 Au 0.10287 -0.05229 -0.02635 12 Au 0.03049 0.50304 0.17483 13 Au -0.03570 0.27608 -0.02632 14 Au -0.11887 -0.18575 -0.03340 15 Au -0.01529 0.20133 0.18308 16 Au 0.01111 0.05414 -0.06852 17 Au 0.10446 0.33683 -0.14355 18 Au 0.34796 0.00228 -0.06660 19 Au 0.13413 -0.02956 0.08542 20 Au 0.27612 -0.25190 -0.23104 21 Au -0.09872 0.33010 0.01796 22 Au -0.04328 0.61173 0.40350 23 Au 0.02553 -0.18879 -0.20683 24 Au -0.01883 0.11878 -0.09230 25 Au -0.35212 -0.23725 0.09560 26 Au 0.06963 0.10538 0.22712 27 Au -0.18291 0.08155 0.28865 28 Au -0.01442 -0.22446 -0.11643 29 Au -0.08276 -0.26100 -0.01935 30 Au -0.19107 0.36833 0.23168 31 Au -0.12654 0.47749 0.34932 32 Au 0.19925 -0.63341 -0.81342 33 Au -0.51899 -0.21821 -0.07604 34 Au -0.07723 -0.31533 0.10665 35 Au -0.26035 -0.02751 0.14138 36 Au -0.14770 -0.10127 -0.02944 37 Au 0.59315 -0.28694 -0.17568 38 C -0.35176 -0.11022 -0.22036 39 O 0.25316 0.08994 0.06933 Positions: 0 Au 11.0256 10.1120 10.1106 1 Au 7.0993 10.0323 10.0530 2 Au 8.9678 12.0319 10.0433 3 Au 9.1071 8.0286 10.0208 4 Au 8.9091 10.0410 12.0619 5 Au 9.1121 10.0476 8.0471 6 Au 8.9343 12.0561 14.0722 7 Au 9.0933 12.1113 6.0303 8 Au 9.0249 8.0156 14.0299 9 Au 9.2230 8.0280 6.0060 10 Au 13.1693 10.0237 12.1120 11 Au 13.1590 10.0877 8.0986 12 Au 5.0507 9.9062 11.9932 13 Au 5.2199 9.9491 7.9360 14 Au 11.0236 13.9889 10.0482 15 Au 11.1058 6.0086 10.0513 16 Au 6.9627 14.0893 9.9928 17 Au 7.1947 5.8443 10.0850 18 Au 8.8327 14.0661 12.0722 19 Au 9.0256 14.0277 8.0264 20 Au 9.0681 6.0328 12.1296 21 Au 9.2125 6.0019 8.0364 22 Au 10.9971 10.0554 13.9922 23 Au 11.1099 10.0588 6.0132 24 Au 6.9667 9.9931 14.0887 25 Au 7.2191 10.0603 5.9056 26 Au 13.1771 12.1083 10.0047 27 Au 13.1564 8.0943 10.0852 28 Au 5.0511 12.0037 9.9570 29 Au 5.2134 7.9373 9.9464 30 Au 11.0990 12.1728 12.1815 31 Au 11.2058 12.1203 7.9443 32 Au 11.1980 7.9841 12.1979 33 Au 11.2809 7.9645 7.9531 34 Au 6.8348 12.1801 12.1820 35 Au 6.8557 12.2374 7.7676 36 Au 6.8433 7.7582 12.2390 37 Au 7.0057 7.8255 7.8264 38 C 14.6216 11.5707 11.5815 39 O 15.6452 11.9964 11.9997 .------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | Au | | | Au Au Au | | | Au Au | | | Au O | | | Au AuAu Au Au C | | | AAu Au Au Au | | | Au Au Au | | | Au | | | Au Au Au AuAu | | | AuAu Au Au Au | | | AuAu | | | Au Au Au | | | Au | | .--------------Au--------------------------------. | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / |/ / *------------------------------------------------* Unit Cell: Periodic Length Points Spacing ----------------------------------------- x-axis no 20.0000 112 0.1786 y-axis no 20.0000 112 0.1786 z-axis no 20.0000 112 0.1786 Using the PBE Exchange-Correlation Functional. Spin-Paired Calculation Au-setup: name : Gold id : b12133f335f6ca0d89c4b1ccaa844e9a Z : 79 valence: 11 core : 68 charge : 0.0 file : /home/camp/askhl/setups/Au.PBE.gz cutoffs: 1.32(comp), 2.33(filt), 2.81(core), lmax=2 valence states: energy radius 6s(1) -5.728 1.323 6p(0) -0.775 1.323 5d(10) -6.891 1.323 *s 21.484 1.323 *p 26.436 1.323 *d 20.321 1.323 C-setup: name : Carbon id : 4aa54d4b901d75f77cc0ea3eec22967b Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/camp/askhl/setups/C.PBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2) -13.751 0.635 2p(2) -5.284 0.635 *s 13.461 0.635 *p 21.927 0.635 *d 0.000 0.635 O-setup: name : Oxygen id : c7d727ddbf81696289a2bba6bb064aec Z : 8 valence: 6 core : 2 charge : 0.0 file : /home/camp/askhl/setups/O.PBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -23.961 0.741 2p(4) -9.029 0.741 *s 3.251 0.741 *p 18.182 0.741 *d 0.000 0.741 Total Charge: 0.000000 Fermi Temperature: 0.010000 Mode: lcao Eigen Solver: lcao (direct) Diagonalizer: Lapack Inverse Cholesky: Lapack Poisson Solver: GaussSeidel (Mehrstellen finite-difference stencil) Interpolation: 6th Order Reference Energy: -19633809.731714 Gamma Point Calculation Using Domain Decomposition: 2 x 2 x 1 1 k-point in the Irreducible Part of the Brillouin Zone (total: 1) Linear Mixing Parameter: 0.1 Pulay Mixing with 5 Old Densities Damping of Long Wave Oscillations: 100 Convergence Criteria: Total Energy Change per Atom: 0.001 eV / atom Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 250 Bands to Converge: Occupied States Only Number of Valence Electrons: 428 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 09:22:27 -78.88870 4 5 iter: 2 09:22:47 -2.8 -78.87543 3 3 iter: 3 09:23:06 -2.9 -78.86838 3 3 iter: 4 09:23:26 -3.1 -78.86560 2 3 iter: 5 09:23:46 -3.3 -78.86425 2 3 iter: 6 09:24:04 -3.6 -78.86456 2 2 iter: 7 09:24:23 -3.8 -78.86404 2 2 iter: 8 09:24:41 -4.2 -78.86382 2 2 ------------------------------------ Converged After 8 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -19633809.73171) ------------------------- Kinetic: -478.86870 Potential: +456.02366 External: +0.00000 XC: -57.30159 Entropy (-ST): -0.00239 Local: +1.28400 ------------------------- Free Energy: -78.86501 Zero Kelvin: -78.86382 Fermi Level: -4.35682024325 Band Eigenvalues Occupancy 0 -27.96945 2.00000 1 -14.54459 2.00000 2 -12.95087 2.00000 3 -11.97026 2.00000 4 -11.78701 2.00000 5 -11.70807 2.00000 6 -11.57418 2.00000 7 -11.44497 2.00000 8 -11.05697 2.00000 9 -10.99957 2.00000 10 -10.93285 2.00000 11 -10.89238 2.00000 12 -10.84574 2.00000 13 -10.74962 2.00000 14 -10.74046 2.00000 15 -10.68190 2.00000 16 -10.67041 2.00000 17 -10.63801 2.00000 18 -10.61576 2.00000 19 -10.48088 2.00000 20 -10.45118 2.00000 21 -10.42207 2.00000 22 -10.31587 2.00000 23 -10.28281 2.00000 24 -10.27520 2.00000 25 -10.16683 2.00000 26 -10.12503 2.00000 27 -10.10199 2.00000 28 -10.05713 2.00000 29 -10.02534 2.00000 30 -10.02209 2.00000 31 -10.00405 2.00000 32 -9.95421 2.00000 33 -9.93815 2.00000 34 -9.93146 2.00000 35 -9.91729 2.00000 36 -9.90534 2.00000 37 -9.88329 2.00000 38 -9.87240 2.00000 39 -9.86688 2.00000 40 -9.85929 2.00000 41 -9.84077 2.00000 42 -9.81839 2.00000 43 -9.78355 2.00000 44 -9.75553 2.00000 45 -9.72654 2.00000 46 -9.65438 2.00000 47 -9.63329 2.00000 48 -9.51856 2.00000 49 -9.51042 2.00000 50 -9.48510 2.00000 51 -9.48107 2.00000 52 -9.46713 2.00000 53 -9.43496 2.00000 54 -9.36287 2.00000 55 -9.27452 2.00000 56 -9.25785 2.00000 57 -9.25123 2.00000 58 -9.24707 2.00000 59 -9.19968 2.00000 60 -9.19372 2.00000 61 -9.17226 2.00000 62 -9.16627 2.00000 63 -9.15408 2.00000 64 -9.13928 2.00000 65 -9.13058 2.00000 66 -9.11600 2.00000 67 -9.10462 2.00000 68 -9.09537 2.00000 69 -9.05889 2.00000 70 -9.04473 2.00000 71 -9.02515 2.00000 72 -9.00776 2.00000 73 -8.98408 2.00000 74 -8.97256 2.00000 75 -8.95854 2.00000 76 -8.92771 2.00000 77 -8.90844 2.00000 78 -8.88674 2.00000 79 -8.86156 2.00000 80 -8.81850 2.00000 81 -8.80015 2.00000 82 -8.73642 2.00000 83 -8.71225 2.00000 84 -8.70348 2.00000 85 -8.68235 2.00000 86 -8.66476 2.00000 87 -8.64766 2.00000 88 -8.63595 2.00000 89 -8.59467 2.00000 90 -8.57539 2.00000 91 -8.50170 2.00000 92 -8.48575 2.00000 93 -8.47634 2.00000 94 -8.44179 2.00000 95 -8.40017 2.00000 96 -8.38799 2.00000 97 -8.37341 2.00000 98 -8.35906 2.00000 99 -8.31526 2.00000 100 -8.27697 2.00000 101 -8.25965 2.00000 102 -8.25208 2.00000 103 -8.24624 2.00000 104 -8.23649 2.00000 105 -8.22419 2.00000 106 -8.19651 2.00000 107 -8.18106 2.00000 108 -8.17661 2.00000 109 -8.10791 2.00000 110 -8.10609 2.00000 111 -8.09284 2.00000 112 -8.08310 2.00000 113 -8.07403 2.00000 114 -8.04812 2.00000 115 -8.04081 2.00000 116 -8.02875 2.00000 117 -8.02208 2.00000 118 -8.01112 2.00000 119 -7.96909 2.00000 120 -7.93752 2.00000 121 -7.93501 2.00000 122 -7.92859 2.00000 123 -7.90666 2.00000 124 -7.87492 2.00000 125 -7.71049 2.00000 126 -7.61660 2.00000 127 -7.60761 2.00000 128 -7.60022 2.00000 129 -7.58516 2.00000 130 -7.56900 2.00000 131 -7.55173 2.00000 132 -7.52959 2.00000 133 -7.50595 2.00000 134 -7.49487 2.00000 135 -7.47366 2.00000 136 -7.45871 2.00000 137 -7.44956 2.00000 138 -7.42098 2.00000 139 -7.40877 2.00000 140 -7.39201 2.00000 141 -7.38036 2.00000 142 -7.33786 2.00000 143 -7.32589 2.00000 144 -7.28832 2.00000 145 -7.28103 2.00000 146 -7.25776 2.00000 147 -7.25275 2.00000 148 -7.23763 2.00000 149 -7.23056 2.00000 150 -7.20334 2.00000 151 -7.17628 2.00000 152 -7.16714 2.00000 153 -7.15880 2.00000 154 -7.15759 2.00000 155 -7.15033 2.00000 156 -7.09846 2.00000 157 -7.09237 2.00000 158 -7.04712 2.00000 159 -7.04161 2.00000 160 -7.02575 2.00000 161 -7.02259 2.00000 162 -7.00456 2.00000 163 -7.00063 2.00000 164 -6.98029 2.00000 165 -6.97311 2.00000 166 -6.95936 2.00000 167 -6.95310 2.00000 168 -6.94336 2.00000 169 -6.93514 2.00000 170 -6.93210 2.00000 171 -6.92366 2.00000 172 -6.91842 2.00000 173 -6.91772 2.00000 174 -6.90177 2.00000 175 -6.89762 2.00000 176 -6.89001 2.00000 177 -6.88463 2.00000 178 -6.87369 2.00000 179 -6.87016 2.00000 180 -6.86537 2.00000 181 -6.85831 2.00000 182 -6.85393 2.00000 183 -6.84671 2.00000 184 -6.84006 2.00000 185 -6.82915 2.00000 186 -6.79521 2.00000 187 -6.77986 2.00000 188 -6.75274 2.00000 189 -6.73670 2.00000 190 -6.66483 2.00000 191 -6.63707 2.00000 192 -6.61320 2.00000 193 -6.59308 2.00000 194 -6.57517 2.00000 195 -6.56716 2.00000 196 -6.55798 2.00000 197 -6.55001 2.00000 198 -6.52285 2.00000 199 -6.45181 2.00000 200 -6.44433 2.00000 201 -6.35523 2.00000 202 -6.35092 2.00000 203 -6.34073 2.00000 204 -6.30997 2.00000 205 -5.95280 2.00000 206 -5.88911 2.00000 207 -5.73758 2.00000 208 -5.73356 2.00000 209 -5.69810 2.00000 210 -5.53498 2.00000 211 -5.18836 2.00000 212 -4.56377 2.00000 213 -4.40204 1.97851 214 -4.31150 0.02128 215 -4.26530 0.00021 216 -4.07516 0.00000 217 -4.00164 0.00000 218 -3.98932 0.00000 219 -3.77808 0.00000 220 -3.64722 0.00000 221 -3.61763 0.00000 222 -3.52715 0.00000 223 -2.95477 0.00000 224 -2.92618 0.00000 225 -2.37625 0.00000 226 -2.25051 0.00000 227 -2.12496 0.00000 228 -2.11821 0.00000 229 -1.88569 0.00000 230 -1.84364 0.00000 231 -1.59826 0.00000 232 -1.30254 0.00000 233 -1.10083 0.00000 234 -1.06067 0.00000 235 -0.51695 0.00000 236 -0.49445 0.00000 237 -0.28796 0.00000 238 -0.21414 0.00000 239 0.51908 0.00000 240 0.59448 0.00000 241 0.74081 0.00000 242 0.85188 0.00000 243 1.00192 0.00000 244 1.16829 0.00000 245 1.18091 0.00000 246 1.26719 0.00000 247 1.29848 0.00000 248 1.52978 0.00000 249 1.68894 0.00000 Total Charge: 0.000000 electrons Dipole Moment: [-0.28843884 -0.0339924 -0.02566951] Forces in eV/Ang: 0 Au 0.16584 -0.38339 -0.10091 1 Au -0.35261 -0.10118 -0.31099 2 Au 0.03919 0.34143 0.07471 3 Au -0.02486 0.02437 0.12947 4 Au 0.41539 -0.05926 -0.06475 5 Au -0.08072 -0.17684 -0.07063 6 Au 0.07920 0.01091 0.10925 7 Au 0.10621 -0.09493 -0.24474 8 Au -0.10924 0.14690 0.31086 9 Au -0.33011 -0.21265 0.08431 10 Au 0.07458 0.14026 0.13967 11 Au -0.10754 -0.20776 -0.28309 12 Au 0.02175 0.27887 0.03496 13 Au -0.05657 0.14828 0.22400 14 Au -0.23319 -0.14062 0.15189 15 Au 0.17659 0.29130 0.40416 16 Au -0.15017 -0.03060 -0.12169 17 Au 0.06794 0.32021 -0.21035 18 Au 0.57111 0.14871 -0.06428 19 Au 0.02233 0.11587 0.17415 20 Au 0.26295 -0.21550 -0.25178 21 Au -0.39261 0.05769 -0.23294 22 Au -0.07863 0.21429 0.09915 23 Au 0.19944 0.14545 0.03971 24 Au -0.22690 -0.01080 0.11141 25 Au -0.00514 -0.12945 0.08223 26 Au 0.07005 0.20059 0.26294 27 Au -0.29049 -0.23858 -0.02499 28 Au 0.10430 -0.11990 0.05478 29 Au 0.00256 0.04696 0.06368 30 Au -0.12802 0.21641 -0.00440 31 Au 0.03210 0.21479 0.10686 32 Au 0.09310 -0.30860 -0.50235 33 Au 0.06822 0.05243 0.13441 34 Au -0.47612 -0.29482 -0.07214 35 Au -0.02519 -0.00585 0.01659 36 Au 0.02429 -0.11248 -0.02016 37 Au 0.50314 -0.21222 -0.09969 38 C 0.00475 -0.09603 -0.06853 39 O -0.03703 -0.01661 -0.02669 Forces in eV/Ang: 0 Au 0.16584 -0.38339 -0.10091 1 Au -0.35261 -0.10118 -0.31099 2 Au 0.03919 0.34143 0.07471 3 Au -0.02486 0.02437 0.12947 4 Au 0.41539 -0.05926 -0.06475 5 Au -0.08072 -0.17684 -0.07063 6 Au 0.07920 0.01091 0.10925 7 Au 0.10621 -0.09493 -0.24474 8 Au -0.10924 0.14690 0.31086 9 Au -0.33011 -0.21265 0.08431 10 Au 0.07458 0.14026 0.13967 11 Au -0.10754 -0.20776 -0.28309 12 Au 0.02175 0.27887 0.03496 13 Au -0.05657 0.14828 0.22400 14 Au -0.23319 -0.14062 0.15189 15 Au 0.17659 0.29130 0.40416 16 Au -0.15017 -0.03060 -0.12169 17 Au 0.06794 0.32021 -0.21035 18 Au 0.57111 0.14871 -0.06428 19 Au 0.02233 0.11587 0.17415 20 Au 0.26295 -0.21550 -0.25178 21 Au -0.39261 0.05769 -0.23294 22 Au -0.07863 0.21429 0.09915 23 Au 0.19944 0.14545 0.03971 24 Au -0.22690 -0.01080 0.11141 25 Au -0.00514 -0.12945 0.08223 26 Au 0.07005 0.20059 0.26294 27 Au -0.29049 -0.23858 -0.02499 28 Au 0.10430 -0.11990 0.05478 29 Au 0.00256 0.04696 0.06368 30 Au -0.12802 0.21641 -0.00440 31 Au 0.03210 0.21479 0.10686 32 Au 0.09310 -0.30860 -0.50235 33 Au 0.06822 0.05243 0.13441 34 Au -0.47612 -0.29482 -0.07214 35 Au -0.02519 -0.00585 0.01659 36 Au 0.02429 -0.11248 -0.02016 37 Au 0.50314 -0.21222 -0.09969 38 C 0.00475 -0.09603 -0.06853 39 O -0.03703 -0.01661 -0.02669 Positions: 0 Au 11.0422 10.0860 10.0851 1 Au 7.1131 10.0479 10.0871 2 Au 8.9323 12.0487 10.0506 3 Au 9.1330 8.0546 10.0369 4 Au 8.8735 10.0453 12.0795 5 Au 9.1270 10.0749 8.0723 6 Au 8.9203 12.0542 14.0794 7 Au 9.0905 12.0975 6.0286 8 Au 9.0427 7.9848 14.0116 9 Au 9.1876 8.0125 5.9955 10 Au 13.1878 10.0083 12.0801 11 Au 13.1752 10.1098 8.1278 12 Au 5.0557 9.9430 12.0081 13 Au 5.1974 9.9663 7.9642 14 Au 11.0553 13.9931 10.0242 15 Au 11.1100 6.0359 10.0802 16 Au 6.9995 14.0766 9.9839 17 Au 7.1600 5.8558 10.1011 18 Au 8.8693 14.0671 12.0560 19 Au 9.0028 14.0565 8.0423 20 Au 9.0762 5.9991 12.1097 21 Au 9.2095 5.9991 8.0261 22 Au 11.0034 10.0933 13.9807 23 Au 11.1205 10.0867 6.0398 24 Au 6.9296 9.9959 14.1035 25 Au 7.1887 10.0481 5.9284 26 Au 13.1729 12.1235 10.0415 27 Au 13.1406 8.0639 10.0646 28 Au 5.0346 11.9812 9.9284 29 Au 5.1910 7.9642 9.9658 30 Au 11.0829 12.2035 12.2014 31 Au 11.1984 12.1489 7.9713 32 Au 11.1969 7.9712 12.1601 33 Au 11.2448 7.9495 7.9446 34 Au 6.7965 12.1827 12.1933 35 Au 6.8183 12.2509 7.7718 36 Au 6.8066 7.7450 12.2475 37 Au 7.0404 7.8077 7.8175 38 C 14.6370 11.5395 11.5617 39 O 15.6578 11.9669 11.9759 .------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | Au | | | Au Au Au | | | Au Au | | | Au O | | | Au AuAu Au Au C | | | AAu Au Au Au | | | Au Au Au | | | Au | | | Au Au Au AuAu | | | AuAu Au Au Au | | | AuAu | | | Au Au Au | | | Au | | .--------------Au--------------------------------. | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / |/ / *------------------------------------------------* Unit Cell: Periodic Length Points Spacing ----------------------------------------- x-axis no 20.0000 112 0.1786 y-axis no 20.0000 112 0.1786 z-axis no 20.0000 112 0.1786 Using the PBE Exchange-Correlation Functional. Spin-Paired Calculation Au-setup: name : Gold id : b12133f335f6ca0d89c4b1ccaa844e9a Z : 79 valence: 11 core : 68 charge : 0.0 file : /home/camp/askhl/setups/Au.PBE.gz cutoffs: 1.32(comp), 2.33(filt), 2.81(core), lmax=2 valence states: energy radius 6s(1) -5.728 1.323 6p(0) -0.775 1.323 5d(10) -6.891 1.323 *s 21.484 1.323 *p 26.436 1.323 *d 20.321 1.323 C-setup: name : Carbon id : 4aa54d4b901d75f77cc0ea3eec22967b Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/camp/askhl/setups/C.PBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2) -13.751 0.635 2p(2) -5.284 0.635 *s 13.461 0.635 *p 21.927 0.635 *d 0.000 0.635 O-setup: name : Oxygen id : c7d727ddbf81696289a2bba6bb064aec Z : 8 valence: 6 core : 2 charge : 0.0 file : /home/camp/askhl/setups/O.PBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -23.961 0.741 2p(4) -9.029 0.741 *s 3.251 0.741 *p 18.182 0.741 *d 0.000 0.741 Total Charge: 0.000000 Fermi Temperature: 0.010000 Mode: lcao Eigen Solver: lcao (direct) Diagonalizer: Lapack Inverse Cholesky: Lapack Poisson Solver: GaussSeidel (Mehrstellen finite-difference stencil) Interpolation: 6th Order Reference Energy: -19633809.731714 Gamma Point Calculation Using Domain Decomposition: 2 x 2 x 1 1 k-point in the Irreducible Part of the Brillouin Zone (total: 1) Linear Mixing Parameter: 0.1 Pulay Mixing with 5 Old Densities Damping of Long Wave Oscillations: 100 Convergence Criteria: Total Energy Change per Atom: 0.001 eV / atom Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 250 Bands to Converge: Occupied States Only Number of Valence Electrons: 428 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 09:25:35 -78.88328 5 6 iter: 2 09:25:56 -2.7 -78.85632 4 4 iter: 3 09:26:16 -2.9 -78.84867 3 3 iter: 4 09:26:35 -3.0 -78.84335 3 3 iter: 5 09:26:55 -3.2 -78.84042 3 3 iter: 6 09:27:15 -3.5 -78.84046 2 3 iter: 7 09:27:34 -3.7 -78.84185 2 2 iter: 8 09:27:52 -4.1 -78.84092 1 2 ------------------------------------ Converged After 8 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -19633809.73171) ------------------------- Kinetic: -481.25193 Potential: +458.11700 External: +0.00000 XC: -56.97809 Entropy (-ST): -0.00049 Local: +1.27235 ------------------------- Free Energy: -78.84116 Zero Kelvin: -78.84092 Fermi Level: -4.35305900123 Band Eigenvalues Occupancy 0 -28.02774 2.00000 1 -14.60976 2.00000 2 -12.93433 2.00000 3 -12.00947 2.00000 4 -11.76015 2.00000 5 -11.73728 2.00000 6 -11.54266 2.00000 7 -11.49087 2.00000 8 -11.10577 2.00000 9 -11.00296 2.00000 10 -10.91836 2.00000 11 -10.87130 2.00000 12 -10.83924 2.00000 13 -10.75944 2.00000 14 -10.72737 2.00000 15 -10.68501 2.00000 16 -10.64393 2.00000 17 -10.62452 2.00000 18 -10.59872 2.00000 19 -10.46870 2.00000 20 -10.43047 2.00000 21 -10.39932 2.00000 22 -10.29186 2.00000 23 -10.27374 2.00000 24 -10.26032 2.00000 25 -10.17563 2.00000 26 -10.11054 2.00000 27 -10.07792 2.00000 28 -10.03979 2.00000 29 -10.01897 2.00000 30 -9.99030 2.00000 31 -9.98094 2.00000 32 -9.93639 2.00000 33 -9.92664 2.00000 34 -9.90936 2.00000 35 -9.89701 2.00000 36 -9.88860 2.00000 37 -9.87393 2.00000 38 -9.86923 2.00000 39 -9.84764 2.00000 40 -9.84124 2.00000 41 -9.82028 2.00000 42 -9.80361 2.00000 43 -9.75715 2.00000 44 -9.73770 2.00000 45 -9.71389 2.00000 46 -9.65874 2.00000 47 -9.60362 2.00000 48 -9.51469 2.00000 49 -9.49477 2.00000 50 -9.47508 2.00000 51 -9.46980 2.00000 52 -9.46269 2.00000 53 -9.41650 2.00000 54 -9.36439 2.00000 55 -9.27215 2.00000 56 -9.26440 2.00000 57 -9.25318 2.00000 58 -9.22382 2.00000 59 -9.19152 2.00000 60 -9.17718 2.00000 61 -9.17419 2.00000 62 -9.15074 2.00000 63 -9.14148 2.00000 64 -9.12759 2.00000 65 -9.10574 2.00000 66 -9.09326 2.00000 67 -9.08361 2.00000 68 -9.07486 2.00000 69 -9.05936 2.00000 70 -9.04728 2.00000 71 -9.02731 2.00000 72 -9.00600 2.00000 73 -8.98917 2.00000 74 -8.96274 2.00000 75 -8.95060 2.00000 76 -8.91006 2.00000 77 -8.90110 2.00000 78 -8.88086 2.00000 79 -8.84831 2.00000 80 -8.82607 2.00000 81 -8.79712 2.00000 82 -8.73106 2.00000 83 -8.71154 2.00000 84 -8.69296 2.00000 85 -8.67229 2.00000 86 -8.65348 2.00000 87 -8.64440 2.00000 88 -8.61457 2.00000 89 -8.59085 2.00000 90 -8.57664 2.00000 91 -8.50483 2.00000 92 -8.48927 2.00000 93 -8.46931 2.00000 94 -8.43349 2.00000 95 -8.39954 2.00000 96 -8.39663 2.00000 97 -8.36104 2.00000 98 -8.33412 2.00000 99 -8.31333 2.00000 100 -8.27467 2.00000 101 -8.25502 2.00000 102 -8.24331 2.00000 103 -8.22939 2.00000 104 -8.22292 2.00000 105 -8.21315 2.00000 106 -8.20136 2.00000 107 -8.18422 2.00000 108 -8.15596 2.00000 109 -8.12251 2.00000 110 -8.10311 2.00000 111 -8.08701 2.00000 112 -8.06544 2.00000 113 -8.05424 2.00000 114 -8.04571 2.00000 115 -8.03753 2.00000 116 -8.02677 2.00000 117 -8.00970 2.00000 118 -8.00408 2.00000 119 -7.95928 2.00000 120 -7.94493 2.00000 121 -7.93196 2.00000 122 -7.91628 2.00000 123 -7.91252 2.00000 124 -7.83611 2.00000 125 -7.73048 2.00000 126 -7.62747 2.00000 127 -7.60715 2.00000 128 -7.59785 2.00000 129 -7.57285 2.00000 130 -7.55816 2.00000 131 -7.54281 2.00000 132 -7.53453 2.00000 133 -7.50361 2.00000 134 -7.49161 2.00000 135 -7.47217 2.00000 136 -7.45579 2.00000 137 -7.44815 2.00000 138 -7.42319 2.00000 139 -7.40247 2.00000 140 -7.39281 2.00000 141 -7.35973 2.00000 142 -7.33164 2.00000 143 -7.32015 2.00000 144 -7.28738 2.00000 145 -7.28404 2.00000 146 -7.26033 2.00000 147 -7.25434 2.00000 148 -7.24003 2.00000 149 -7.22435 2.00000 150 -7.20953 2.00000 151 -7.18595 2.00000 152 -7.16646 2.00000 153 -7.16195 2.00000 154 -7.13877 2.00000 155 -7.13645 2.00000 156 -7.09095 2.00000 157 -7.08989 2.00000 158 -7.04371 2.00000 159 -7.03722 2.00000 160 -7.03025 2.00000 161 -7.01760 2.00000 162 -7.00907 2.00000 163 -6.99756 2.00000 164 -6.97451 2.00000 165 -6.97221 2.00000 166 -6.96934 2.00000 167 -6.95260 2.00000 168 -6.94460 2.00000 169 -6.93934 2.00000 170 -6.93049 2.00000 171 -6.92495 2.00000 172 -6.91442 2.00000 173 -6.90572 2.00000 174 -6.89868 2.00000 175 -6.89477 2.00000 176 -6.88216 2.00000 177 -6.87879 2.00000 178 -6.87736 2.00000 179 -6.87153 2.00000 180 -6.86594 2.00000 181 -6.85659 2.00000 182 -6.85221 2.00000 183 -6.83981 2.00000 184 -6.83886 2.00000 185 -6.82964 2.00000 186 -6.79366 2.00000 187 -6.78146 2.00000 188 -6.75534 2.00000 189 -6.73986 2.00000 190 -6.66466 2.00000 191 -6.63533 2.00000 192 -6.60359 2.00000 193 -6.59492 2.00000 194 -6.57718 2.00000 195 -6.56712 2.00000 196 -6.55780 2.00000 197 -6.55101 2.00000 198 -6.51294 2.00000 199 -6.45885 2.00000 200 -6.44553 2.00000 201 -6.35084 2.00000 202 -6.34357 2.00000 203 -6.33289 2.00000 204 -6.31116 2.00000 205 -5.95882 2.00000 206 -5.88836 2.00000 207 -5.73864 2.00000 208 -5.72856 2.00000 209 -5.69773 2.00000 210 -5.54705 2.00000 211 -5.18097 2.00000 212 -4.56157 2.00000 213 -4.41717 1.99672 214 -4.28840 0.00311 215 -4.25972 0.00018 216 -4.09297 0.00000 217 -4.00617 0.00000 218 -3.99299 0.00000 219 -3.76808 0.00000 220 -3.64232 0.00000 221 -3.61732 0.00000 222 -3.53497 0.00000 223 -2.97198 0.00000 224 -2.92477 0.00000 225 -2.37439 0.00000 226 -2.25094 0.00000 227 -2.14353 0.00000 228 -2.10779 0.00000 229 -1.88563 0.00000 230 -1.84103 0.00000 231 -1.59703 0.00000 232 -1.31814 0.00000 233 -1.09764 0.00000 234 -1.07717 0.00000 235 -0.50040 0.00000 236 -0.46966 0.00000 237 -0.24621 0.00000 238 -0.20449 0.00000 239 0.53432 0.00000 240 0.60964 0.00000 241 0.76781 0.00000 242 0.83541 0.00000 243 1.01575 0.00000 244 1.15900 0.00000 245 1.20811 0.00000 246 1.25378 0.00000 247 1.30605 0.00000 248 1.57664 0.00000 249 1.67605 0.00000 Total Charge: 0.000000 electrons Dipole Moment: [-0.24617579 -0.01977069 -0.03010188] Forces in eV/Ang: 0 Au 0.06383 0.04124 0.22835 1 Au -0.71681 -0.36759 -0.70119 2 Au 0.56053 0.16180 0.11214 3 Au -0.38262 -0.26605 0.08850 4 Au 0.78988 -0.07723 0.09944 5 Au -0.27248 -0.26841 -0.36382 6 Au -0.05044 0.01914 0.06747 7 Au -0.01948 -0.00873 -0.03284 8 Au -0.17586 0.32107 0.18829 9 Au -0.05536 0.10721 0.07850 10 Au -0.11033 0.08541 0.20107 11 Au -0.16986 -0.26673 -0.35267 12 Au -0.13654 0.12555 0.00240 13 Au 0.14834 -0.20051 0.13092 14 Au -0.37972 -0.07306 0.31769 15 Au 0.12220 -0.03177 0.10853 16 Au -0.55536 0.12012 0.06155 17 Au 0.20415 0.42533 -0.29046 18 Au 0.36531 0.07091 0.01802 19 Au 0.15719 -0.05691 -0.07390 20 Au 0.06202 -0.07536 -0.20938 21 Au -0.34207 -0.02298 0.04836 22 Au -0.11431 -0.15450 -0.10077 23 Au 0.07376 -0.06106 0.09540 24 Au -0.03754 -0.10991 0.16011 25 Au 0.10684 -0.04975 0.17630 26 Au 0.06461 0.21889 0.18854 27 Au -0.08412 -0.20445 -0.10470 28 Au 0.07978 0.09765 0.28690 29 Au 0.18484 0.07734 -0.14549 30 Au -0.02713 0.08844 -0.25726 31 Au 0.03957 0.07949 -0.06268 32 Au 0.07741 0.06610 -0.02624 33 Au 0.26599 0.22301 0.02171 34 Au -0.23916 0.03486 -0.04748 35 Au 0.21045 -0.00613 -0.19874 36 Au 0.25463 -0.09255 0.07294 37 Au 0.01952 0.05844 0.24253 38 C -0.30111 -0.09509 -0.13562 39 O 0.30988 0.10293 0.07732 Forces in eV/Ang: 0 Au 0.06383 0.04124 0.22835 1 Au -0.71681 -0.36759 -0.70119 2 Au 0.56053 0.16180 0.11214 3 Au -0.38262 -0.26605 0.08850 4 Au 0.78988 -0.07723 0.09944 5 Au -0.27248 -0.26841 -0.36382 6 Au -0.05044 0.01914 0.06747 7 Au -0.01948 -0.00873 -0.03284 8 Au -0.17586 0.32107 0.18829 9 Au -0.05536 0.10721 0.07850 10 Au -0.11033 0.08541 0.20107 11 Au -0.16986 -0.26673 -0.35267 12 Au -0.13654 0.12555 0.00240 13 Au 0.14834 -0.20051 0.13092 14 Au -0.37972 -0.07306 0.31769 15 Au 0.12220 -0.03177 0.10853 16 Au -0.55536 0.12012 0.06155 17 Au 0.20415 0.42533 -0.29046 18 Au 0.36531 0.07091 0.01802 19 Au 0.15719 -0.05691 -0.07390 20 Au 0.06202 -0.07536 -0.20938 21 Au -0.34207 -0.02298 0.04836 22 Au -0.11431 -0.15450 -0.10077 23 Au 0.07376 -0.06106 0.09540 24 Au -0.03754 -0.10991 0.16011 25 Au 0.10684 -0.04975 0.17630 26 Au 0.06461 0.21889 0.18854 27 Au -0.08412 -0.20445 -0.10470 28 Au 0.07978 0.09765 0.28690 29 Au 0.18484 0.07734 -0.14549 30 Au -0.02713 0.08844 -0.25726 31 Au 0.03957 0.07949 -0.06268 32 Au 0.07741 0.06610 -0.02624 33 Au 0.26599 0.22301 0.02171 34 Au -0.23916 0.03486 -0.04748 35 Au 0.21045 -0.00613 -0.19874 36 Au 0.25463 -0.09255 0.07294 37 Au 0.01952 0.05844 0.24253 38 C -0.30111 -0.09509 -0.13562 39 O 0.30988 0.10293 0.07732 Positions: 0 Au 11.0493 10.0790 10.0787 1 Au 7.0998 10.0314 10.0532 2 Au 8.9689 12.0338 10.0447 3 Au 9.1074 8.0281 10.0211 4 Au 8.9100 10.0417 12.0637 5 Au 9.1142 10.0473 8.0464 6 Au 8.9577 12.0568 14.0653 7 Au 9.1066 12.1169 6.0043 8 Au 9.0378 8.0072 14.0255 9 Au 9.1517 7.9978 5.9859 10 Au 13.1687 10.0223 12.1123 11 Au 13.1599 10.0878 8.0980 12 Au 5.0557 9.9439 12.0093 13 Au 5.1761 9.9829 7.9938 14 Au 11.0248 13.9863 10.0491 15 Au 11.1080 6.0161 10.0553 16 Au 6.9628 14.0893 9.9933 17 Au 7.1903 5.8629 10.0760 18 Au 8.8505 14.0664 12.0861 19 Au 9.0271 14.0289 8.0265 20 Au 9.0904 5.9774 12.0793 21 Au 9.1746 5.9974 8.0286 22 Au 10.9996 10.0544 13.9895 23 Au 11.1114 10.0572 6.0144 24 Au 6.9218 9.9954 14.1090 25 Au 7.1697 10.0377 5.9461 26 Au 13.1790 12.1099 10.0043 27 Au 13.1312 8.0307 10.0443 28 Au 5.0518 12.0034 9.9569 29 Au 5.1696 7.9916 9.9856 30 Au 11.1001 12.1736 12.1812 31 Au 11.2061 12.1208 7.9439 32 Au 11.1988 7.9561 12.1231 33 Au 11.2110 7.9316 7.9328 34 Au 6.7713 12.1869 12.2031 35 Au 6.8557 12.2370 7.7690 36 Au 6.8430 7.7597 12.2398 37 Au 7.0198 7.8075 7.8173 38 C 14.6523 11.5084 11.5419 39 O 15.6705 11.9374 11.9520 .------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | Au | | | Au Au Au | | | Au Au | | | Au O | | | Au AuAu Au Au C | | | AAu Au Au Au | | | Au Au Au | | | Au | | | Au Au Au AuAu | | | AuAu Au Au Au | | | AuAu | | | Au Au Au | | | Au | | .--------------Au--------------------------------. | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / |/ / *------------------------------------------------* Unit Cell: Periodic Length Points Spacing ----------------------------------------- x-axis no 20.0000 112 0.1786 y-axis no 20.0000 112 0.1786 z-axis no 20.0000 112 0.1786 Using the PBE Exchange-Correlation Functional. Spin-Paired Calculation Au-setup: name : Gold id : b12133f335f6ca0d89c4b1ccaa844e9a Z : 79 valence: 11 core : 68 charge : 0.0 file : /home/camp/askhl/setups/Au.PBE.gz cutoffs: 1.32(comp), 2.33(filt), 2.81(core), lmax=2 valence states: energy radius 6s(1) -5.728 1.323 6p(0) -0.775 1.323 5d(10) -6.891 1.323 *s 21.484 1.323 *p 26.436 1.323 *d 20.321 1.323 C-setup: name : Carbon id : 4aa54d4b901d75f77cc0ea3eec22967b Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/camp/askhl/setups/C.PBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2) -13.751 0.635 2p(2) -5.284 0.635 *s 13.461 0.635 *p 21.927 0.635 *d 0.000 0.635 O-setup: name : Oxygen id : c7d727ddbf81696289a2bba6bb064aec Z : 8 valence: 6 core : 2 charge : 0.0 file : /home/camp/askhl/setups/O.PBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -23.961 0.741 2p(4) -9.029 0.741 *s 3.251 0.741 *p 18.182 0.741 *d 0.000 0.741 Total Charge: 0.000000 Fermi Temperature: 0.010000 Mode: lcao Eigen Solver: lcao (direct) Diagonalizer: Lapack Inverse Cholesky: Lapack Poisson Solver: GaussSeidel (Mehrstellen finite-difference stencil) Interpolation: 6th Order Reference Energy: -19633809.731714 Gamma Point Calculation Using Domain Decomposition: 2 x 2 x 1 1 k-point in the Irreducible Part of the Brillouin Zone (total: 1) Linear Mixing Parameter: 0.1 Pulay Mixing with 5 Old Densities Damping of Long Wave Oscillations: 100 Convergence Criteria: Total Energy Change per Atom: 0.001 eV / atom Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 250 Bands to Converge: Occupied States Only Number of Valence Electrons: 428 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 09:28:46 -78.99133 3 5 iter: 2 09:29:07 -2.9 -78.96914 2 4 iter: 3 09:29:26 -3.0 -78.96414 2 3 iter: 4 09:29:46 -3.2 -78.96396 2 3 iter: 5 09:30:06 -3.3 -78.96382 2 3 iter: 6 09:30:24 -3.6 -78.96258 2 2 iter: 7 09:30:42 -3.9 -78.96332 2 2 iter: 8 09:31:01 -4.2 -78.96323 2 2 ------------------------------------ Converged After 8 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -19633809.73171) ------------------------- Kinetic: -487.33421 Potential: +463.55308 External: +0.00000 XC: -56.43757 Entropy (-ST): -0.00095 Local: +1.25594 ------------------------- Free Energy: -78.96371 Zero Kelvin: -78.96323 Fermi Level: -4.35527072077 Band Eigenvalues Occupancy 0 -28.08596 2.00000 1 -14.54009 2.00000 2 -12.91158 2.00000 3 -11.98385 2.00000 4 -11.73455 2.00000 5 -11.71914 2.00000 6 -11.56214 2.00000 7 -11.48029 2.00000 8 -11.11500 2.00000 9 -10.96038 2.00000 10 -10.90266 2.00000 11 -10.86103 2.00000 12 -10.80433 2.00000 13 -10.73580 2.00000 14 -10.70995 2.00000 15 -10.66524 2.00000 16 -10.63582 2.00000 17 -10.60961 2.00000 18 -10.60618 2.00000 19 -10.44748 2.00000 20 -10.41789 2.00000 21 -10.39409 2.00000 22 -10.29014 2.00000 23 -10.26388 2.00000 24 -10.24897 2.00000 25 -10.13263 2.00000 26 -10.09145 2.00000 27 -10.07620 2.00000 28 -10.04185 2.00000 29 -10.01091 2.00000 30 -9.99769 2.00000 31 -9.97905 2.00000 32 -9.92010 2.00000 33 -9.90278 2.00000 34 -9.89766 2.00000 35 -9.88562 2.00000 36 -9.87223 2.00000 37 -9.86202 2.00000 38 -9.85512 2.00000 39 -9.84980 2.00000 40 -9.83512 2.00000 41 -9.82564 2.00000 42 -9.79867 2.00000 43 -9.74336 2.00000 44 -9.72197 2.00000 45 -9.70579 2.00000 46 -9.63409 2.00000 47 -9.59607 2.00000 48 -9.48936 2.00000 49 -9.48136 2.00000 50 -9.45813 2.00000 51 -9.45657 2.00000 52 -9.45016 2.00000 53 -9.42036 2.00000 54 -9.35648 2.00000 55 -9.24509 2.00000 56 -9.24247 2.00000 57 -9.21740 2.00000 58 -9.20952 2.00000 59 -9.18355 2.00000 60 -9.15293 2.00000 61 -9.14933 2.00000 62 -9.12685 2.00000 63 -9.11460 2.00000 64 -9.10691 2.00000 65 -9.09747 2.00000 66 -9.08195 2.00000 67 -9.07428 2.00000 68 -9.06974 2.00000 69 -9.04652 2.00000 70 -9.02919 2.00000 71 -9.01206 2.00000 72 -8.98438 2.00000 73 -8.97847 2.00000 74 -8.94884 2.00000 75 -8.94349 2.00000 76 -8.91124 2.00000 77 -8.89570 2.00000 78 -8.87287 2.00000 79 -8.83825 2.00000 80 -8.81563 2.00000 81 -8.79513 2.00000 82 -8.72783 2.00000 83 -8.71682 2.00000 84 -8.67505 2.00000 85 -8.66641 2.00000 86 -8.64453 2.00000 87 -8.63374 2.00000 88 -8.60885 2.00000 89 -8.56915 2.00000 90 -8.55405 2.00000 91 -8.49619 2.00000 92 -8.47880 2.00000 93 -8.44013 2.00000 94 -8.42469 2.00000 95 -8.39655 2.00000 96 -8.38538 2.00000 97 -8.35941 2.00000 98 -8.33518 2.00000 99 -8.29941 2.00000 100 -8.27644 2.00000 101 -8.25241 2.00000 102 -8.23854 2.00000 103 -8.23135 2.00000 104 -8.21272 2.00000 105 -8.20801 2.00000 106 -8.19975 2.00000 107 -8.17146 2.00000 108 -8.15322 2.00000 109 -8.11141 2.00000 110 -8.10336 2.00000 111 -8.07598 2.00000 112 -8.07095 2.00000 113 -8.05340 2.00000 114 -8.04496 2.00000 115 -8.03891 2.00000 116 -8.02541 2.00000 117 -8.01336 2.00000 118 -8.00167 2.00000 119 -7.96116 2.00000 120 -7.95501 2.00000 121 -7.92602 2.00000 122 -7.90535 2.00000 123 -7.89590 2.00000 124 -7.85979 2.00000 125 -7.69837 2.00000 126 -7.62104 2.00000 127 -7.59365 2.00000 128 -7.58437 2.00000 129 -7.57015 2.00000 130 -7.54877 2.00000 131 -7.54104 2.00000 132 -7.51880 2.00000 133 -7.50661 2.00000 134 -7.49554 2.00000 135 -7.46611 2.00000 136 -7.44893 2.00000 137 -7.44053 2.00000 138 -7.41300 2.00000 139 -7.39503 2.00000 140 -7.38935 2.00000 141 -7.35669 2.00000 142 -7.32392 2.00000 143 -7.30908 2.00000 144 -7.28306 2.00000 145 -7.27455 2.00000 146 -7.24851 2.00000 147 -7.24699 2.00000 148 -7.23125 2.00000 149 -7.22372 2.00000 150 -7.19852 2.00000 151 -7.17811 2.00000 152 -7.16185 2.00000 153 -7.15188 2.00000 154 -7.13412 2.00000 155 -7.12806 2.00000 156 -7.09713 2.00000 157 -7.08054 2.00000 158 -7.04502 2.00000 159 -7.03119 2.00000 160 -7.02022 2.00000 161 -7.01375 2.00000 162 -6.99615 2.00000 163 -6.99042 2.00000 164 -6.97597 2.00000 165 -6.96449 2.00000 166 -6.95616 2.00000 167 -6.94778 2.00000 168 -6.93499 2.00000 169 -6.93215 2.00000 170 -6.92915 2.00000 171 -6.91461 2.00000 172 -6.90851 2.00000 173 -6.90687 2.00000 174 -6.89598 2.00000 175 -6.88735 2.00000 176 -6.88248 2.00000 177 -6.87810 2.00000 178 -6.87067 2.00000 179 -6.86391 2.00000 180 -6.86083 2.00000 181 -6.85109 2.00000 182 -6.84532 2.00000 183 -6.83703 2.00000 184 -6.83473 2.00000 185 -6.82844 2.00000 186 -6.78873 2.00000 187 -6.78115 2.00000 188 -6.75394 2.00000 189 -6.73630 2.00000 190 -6.65561 2.00000 191 -6.63067 2.00000 192 -6.60331 2.00000 193 -6.59230 2.00000 194 -6.57979 2.00000 195 -6.56564 2.00000 196 -6.55654 2.00000 197 -6.53592 2.00000 198 -6.51142 2.00000 199 -6.45752 2.00000 200 -6.43606 2.00000 201 -6.35243 2.00000 202 -6.34378 2.00000 203 -6.34072 2.00000 204 -6.30219 2.00000 205 -5.94488 2.00000 206 -5.88584 2.00000 207 -5.73381 2.00000 208 -5.71824 2.00000 209 -5.69861 2.00000 210 -5.53926 2.00000 211 -5.17622 2.00000 212 -4.55814 2.00000 213 -4.41157 1.99285 214 -4.29885 0.00707 215 -4.25438 0.00008 216 -4.09059 0.00000 217 -3.99919 0.00000 218 -3.98408 0.00000 219 -3.77470 0.00000 220 -3.64122 0.00000 221 -3.62018 0.00000 222 -3.52458 0.00000 223 -2.97753 0.00000 224 -2.90048 0.00000 225 -2.37992 0.00000 226 -2.25845 0.00000 227 -2.13502 0.00000 228 -2.10176 0.00000 229 -1.88213 0.00000 230 -1.85881 0.00000 231 -1.59783 0.00000 232 -1.32503 0.00000 233 -1.09642 0.00000 234 -1.05874 0.00000 235 -0.49168 0.00000 236 -0.46751 0.00000 237 -0.26419 0.00000 238 -0.21594 0.00000 239 0.52959 0.00000 240 0.60571 0.00000 241 0.76945 0.00000 242 0.85249 0.00000 243 1.00211 0.00000 244 1.16302 0.00000 245 1.21503 0.00000 246 1.26217 0.00000 247 1.29952 0.00000 248 1.54338 0.00000 249 1.67743 0.00000 Total Charge: 0.000000 electrons Dipole Moment: [-0.25038472 -0.02239741 -0.02605824] Forces in eV/Ang: 0 Au 0.02182 -0.15095 0.04750 1 Au -0.22050 -0.08915 -0.27758 2 Au 0.03696 0.22682 0.16308 3 Au -0.18052 0.06733 0.16415 4 Au 0.31789 -0.03683 -0.01106 5 Au -0.11334 -0.11333 -0.19228 6 Au -0.18811 -0.09924 0.03547 7 Au -0.08548 -0.22974 -0.08162 8 Au -0.12190 0.08620 -0.01636 9 Au 0.00249 0.05097 -0.02644 10 Au -0.00613 -0.04801 -0.02581 11 Au -0.14440 -0.37097 -0.28862 12 Au -0.08366 0.15282 0.06091 13 Au 0.09713 -0.13536 -0.02186 14 Au -0.22414 -0.13461 0.13564 15 Au 0.11014 -0.06970 0.09325 16 Au -0.06561 -0.07672 -0.02062 17 Au -0.12891 0.36003 -0.18273 18 Au 0.30225 -0.02952 -0.17876 19 Au 0.01403 0.03966 0.12519 20 Au 0.08458 0.08627 0.06155 21 Au -0.21563 -0.17070 -0.13345 22 Au -0.04781 -0.04738 -0.10031 23 Au 0.01322 -0.05078 0.08844 24 Au 0.11744 -0.00527 0.00759 25 Au 0.10826 0.05801 0.09499 26 Au 0.06729 0.15573 0.26673 27 Au -0.05923 0.04206 -0.04692 28 Au 0.01797 0.03792 0.11667 29 Au 0.21418 -0.18157 -0.15582 30 Au -0.06212 0.11911 -0.11499 31 Au -0.00405 0.21084 0.08769 32 Au -0.03223 0.07164 0.12522 33 Au 0.34752 0.30722 0.03914 34 Au 0.05853 -0.04624 0.00742 35 Au 0.07722 0.00486 -0.04531 36 Au 0.17584 -0.12990 -0.01144 37 Au -0.11470 0.05682 0.23837 38 C -0.59139 -0.15581 -0.22438 39 O 0.55224 0.20091 0.18228 Forces in eV/Ang: 0 Au 0.02182 -0.15095 0.04750 1 Au -0.22050 -0.08915 -0.27758 2 Au 0.03696 0.22682 0.16308 3 Au -0.18052 0.06733 0.16415 4 Au 0.31789 -0.03683 -0.01106 5 Au -0.11334 -0.11333 -0.19228 6 Au -0.18811 -0.09924 0.03547 7 Au -0.08548 -0.22974 -0.08162 8 Au -0.12190 0.08620 -0.01636 9 Au 0.00249 0.05097 -0.02644 10 Au -0.00613 -0.04801 -0.02581 11 Au -0.14440 -0.37097 -0.28862 12 Au -0.08366 0.15282 0.06091 13 Au 0.09713 -0.13536 -0.02186 14 Au -0.22414 -0.13461 0.13564 15 Au 0.11014 -0.06970 0.09325 16 Au -0.06561 -0.07672 -0.02062 17 Au -0.12891 0.36003 -0.18273 18 Au 0.30225 -0.02952 -0.17876 19 Au 0.01403 0.03966 0.12519 20 Au 0.08458 0.08627 0.06155 21 Au -0.21563 -0.17070 -0.13345 22 Au -0.04781 -0.04738 -0.10031 23 Au 0.01322 -0.05078 0.08844 24 Au 0.11744 -0.00527 0.00759 25 Au 0.10826 0.05801 0.09499 26 Au 0.06729 0.15573 0.26673 27 Au -0.05923 0.04206 -0.04692 28 Au 0.01797 0.03792 0.11667 29 Au 0.21418 -0.18157 -0.15582 30 Au -0.06212 0.11911 -0.11499 31 Au -0.00405 0.21084 0.08769 32 Au -0.03223 0.07164 0.12522 33 Au 0.34752 0.30722 0.03914 34 Au 0.05853 -0.04624 0.00742 35 Au 0.07722 0.00486 -0.04531 36 Au 0.17584 -0.12990 -0.01144 37 Au -0.11470 0.05682 0.23837 38 C -0.59139 -0.15581 -0.22438 39 O 0.55224 0.20091 0.18228 Positions: 0 Au 11.0709 10.0537 10.0566 1 Au 7.0884 10.0141 10.0190 2 Au 9.0070 12.0223 10.0407 3 Au 9.1162 8.0298 10.0257 4 Au 8.9486 10.0396 12.0531 5 Au 9.1033 10.0188 8.0205 6 Au 8.9967 12.0558 14.0565 7 Au 9.1200 12.1084 5.9676 8 Au 9.0324 8.0410 14.0463 9 Au 9.1159 7.9831 5.9758 10 Au 13.1849 10.0014 12.0876 11 Au 13.1433 10.0678 8.0677 12 Au 5.0597 9.9793 12.0277 13 Au 5.1567 9.9956 8.0264 14 Au 10.9962 13.9765 10.0754 15 Au 11.1064 5.9908 10.0244 16 Au 6.9664 14.0865 9.9967 17 Au 7.1798 5.8971 10.0580 18 Au 8.8836 14.0662 12.1086 19 Au 9.0559 14.0100 8.0214 20 Au 9.1079 5.9614 12.0470 21 Au 9.1378 5.9912 8.0140 22 Au 11.0294 10.0565 13.9629 23 Au 11.1030 10.0267 5.9899 24 Au 6.9592 9.9876 14.0971 25 Au 7.1445 10.0217 5.9727 26 Au 13.1880 12.0979 9.9673 27 Au 13.1217 7.9989 10.0219 28 Au 5.0680 12.0255 9.9861 29 Au 5.1494 8.0210 10.0037 30 Au 11.1208 12.1474 12.1592 31 Au 11.2104 12.0939 7.9145 32 Au 11.2060 7.9383 12.0880 33 Au 11.1969 7.9027 7.9091 34 Au 6.8104 12.1906 12.1958 35 Au 6.8925 12.2220 7.7640 36 Au 6.8798 7.7714 12.2296 37 Au 6.9812 7.8165 7.8226 38 C 14.6368 11.5395 11.5616 39 O 15.6579 11.9669 11.9759 .------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | Au | | | Au Au | | | Au Au | | | Au Au O | | | Au AuAu Au Au C | | | AuAu Au Au Au | | | Au Au Au | | | Au | | | Au Au Au AuAu | | | AuAu Au Au Au | | | AuAu | | | Au Au Au | | | Au | | .--------------Au--------------------------------. | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / |/ / *------------------------------------------------* Unit Cell: Periodic Length Points Spacing ----------------------------------------- x-axis no 20.0000 112 0.1786 y-axis no 20.0000 112 0.1786 z-axis no 20.0000 112 0.1786 Using the PBE Exchange-Correlation Functional. Spin-Paired Calculation Au-setup: name : Gold id : b12133f335f6ca0d89c4b1ccaa844e9a Z : 79 valence: 11 core : 68 charge : 0.0 file : /home/camp/askhl/setups/Au.PBE.gz cutoffs: 1.32(comp), 2.33(filt), 2.81(core), lmax=2 valence states: energy radius 6s(1) -5.728 1.323 6p(0) -0.775 1.323 5d(10) -6.891 1.323 *s 21.484 1.323 *p 26.436 1.323 *d 20.321 1.323 C-setup: name : Carbon id : 4aa54d4b901d75f77cc0ea3eec22967b Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/camp/askhl/setups/C.PBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2) -13.751 0.635 2p(2) -5.284 0.635 *s 13.461 0.635 *p 21.927 0.635 *d 0.000 0.635 O-setup: name : Oxygen id : c7d727ddbf81696289a2bba6bb064aec Z : 8 valence: 6 core : 2 charge : 0.0 file : /home/camp/askhl/setups/O.PBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -23.961 0.741 2p(4) -9.029 0.741 *s 3.251 0.741 *p 18.182 0.741 *d 0.000 0.741 Total Charge: 0.000000 Fermi Temperature: 0.010000 Mode: lcao Eigen Solver: lcao (direct) Diagonalizer: Lapack Inverse Cholesky: Lapack Poisson Solver: GaussSeidel (Mehrstellen finite-difference stencil) Interpolation: 6th Order Reference Energy: -19633809.731714 Gamma Point Calculation Using Domain Decomposition: 2 x 2 x 1 1 k-point in the Irreducible Part of the Brillouin Zone (total: 1) Linear Mixing Parameter: 0.1 Pulay Mixing with 5 Old Densities Damping of Long Wave Oscillations: 100 Convergence Criteria: Total Energy Change per Atom: 0.001 eV / atom Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 250 Bands to Converge: Occupied States Only Number of Valence Electrons: 428 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 09:31:54 -78.97644 3 5 iter: 2 09:32:14 -2.9 -78.96304 2 3 iter: 3 09:32:34 -3.0 -78.95660 2 3 iter: 4 09:32:53 -3.3 -78.95687 2 3 iter: 5 09:33:12 -3.5 -78.95699 2 2 iter: 6 09:33:30 -3.7 -78.95595 2 2 iter: 7 09:33:48 -3.9 -78.95543 1 2 iter: 8 09:34:07 -4.3 -78.95563 2 2 ------------------------------------ Converged After 8 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -19633809.73171) ------------------------- Kinetic: -485.70110 Potential: +462.09720 External: +0.00000 XC: -56.62153 Entropy (-ST): -0.00138 Local: +1.27047 ------------------------- Free Energy: -78.95632 Zero Kelvin: -78.95563 Fermi Level: -4.35748692561 Band Eigenvalues Occupancy 0 -28.01246 2.00000 1 -14.50033 2.00000 2 -12.91154 2.00000 3 -11.95203 2.00000 4 -11.72833 2.00000 5 -11.71459 2.00000 6 -11.58699 2.00000 7 -11.43320 2.00000 8 -11.06501 2.00000 9 -10.94736 2.00000 10 -10.91103 2.00000 11 -10.88419 2.00000 12 -10.79582 2.00000 13 -10.73469 2.00000 14 -10.70240 2.00000 15 -10.67213 2.00000 16 -10.64521 2.00000 17 -10.62769 2.00000 18 -10.60469 2.00000 19 -10.44619 2.00000 20 -10.42349 2.00000 21 -10.41477 2.00000 22 -10.30289 2.00000 23 -10.27335 2.00000 24 -10.25117 2.00000 25 -10.13013 2.00000 26 -10.10196 2.00000 27 -10.08535 2.00000 28 -10.05369 2.00000 29 -10.02986 2.00000 30 -10.01191 2.00000 31 -9.98332 2.00000 32 -9.93164 2.00000 33 -9.92624 2.00000 34 -9.90118 2.00000 35 -9.89085 2.00000 36 -9.88401 2.00000 37 -9.86142 2.00000 38 -9.85606 2.00000 39 -9.85225 2.00000 40 -9.83721 2.00000 41 -9.83239 2.00000 42 -9.81708 2.00000 43 -9.74358 2.00000 44 -9.73440 2.00000 45 -9.70439 2.00000 46 -9.63498 2.00000 47 -9.60714 2.00000 48 -9.49590 2.00000 49 -9.48055 2.00000 50 -9.47156 2.00000 51 -9.46293 2.00000 52 -9.44716 2.00000 53 -9.42029 2.00000 54 -9.36132 2.00000 55 -9.24264 2.00000 56 -9.23204 2.00000 57 -9.21098 2.00000 58 -9.19777 2.00000 59 -9.18489 2.00000 60 -9.15126 2.00000 61 -9.13618 2.00000 62 -9.12865 2.00000 63 -9.11191 2.00000 64 -9.10638 2.00000 65 -9.09852 2.00000 66 -9.08384 2.00000 67 -9.06592 2.00000 68 -9.06469 2.00000 69 -9.03810 2.00000 70 -9.02596 2.00000 71 -9.00596 2.00000 72 -8.98924 2.00000 73 -8.98431 2.00000 74 -8.95611 2.00000 75 -8.94296 2.00000 76 -8.91529 2.00000 77 -8.90467 2.00000 78 -8.87367 2.00000 79 -8.85505 2.00000 80 -8.82255 2.00000 81 -8.80860 2.00000 82 -8.74255 2.00000 83 -8.72284 2.00000 84 -8.68729 2.00000 85 -8.67975 2.00000 86 -8.65209 2.00000 87 -8.63494 2.00000 88 -8.61148 2.00000 89 -8.55816 2.00000 90 -8.54315 2.00000 91 -8.50068 2.00000 92 -8.47079 2.00000 93 -8.43750 2.00000 94 -8.42056 2.00000 95 -8.40340 2.00000 96 -8.38515 2.00000 97 -8.35812 2.00000 98 -8.33504 2.00000 99 -8.29341 2.00000 100 -8.28143 2.00000 101 -8.25495 2.00000 102 -8.24082 2.00000 103 -8.23400 2.00000 104 -8.22187 2.00000 105 -8.21386 2.00000 106 -8.20956 2.00000 107 -8.17416 2.00000 108 -8.15586 2.00000 109 -8.12768 2.00000 110 -8.10596 2.00000 111 -8.08001 2.00000 112 -8.07745 2.00000 113 -8.06679 2.00000 114 -8.05149 2.00000 115 -8.04201 2.00000 116 -8.03186 2.00000 117 -8.01090 2.00000 118 -7.99955 2.00000 119 -7.97241 2.00000 120 -7.95432 2.00000 121 -7.93159 2.00000 122 -7.90866 2.00000 123 -7.89610 2.00000 124 -7.88570 2.00000 125 -7.68996 2.00000 126 -7.63033 2.00000 127 -7.59225 2.00000 128 -7.57847 2.00000 129 -7.57510 2.00000 130 -7.54892 2.00000 131 -7.54055 2.00000 132 -7.52585 2.00000 133 -7.50837 2.00000 134 -7.49015 2.00000 135 -7.46495 2.00000 136 -7.45139 2.00000 137 -7.44071 2.00000 138 -7.41251 2.00000 139 -7.38876 2.00000 140 -7.38099 2.00000 141 -7.35818 2.00000 142 -7.31887 2.00000 143 -7.30651 2.00000 144 -7.28126 2.00000 145 -7.27067 2.00000 146 -7.24991 2.00000 147 -7.24220 2.00000 148 -7.22941 2.00000 149 -7.21967 2.00000 150 -7.19426 2.00000 151 -7.18312 2.00000 152 -7.15911 2.00000 153 -7.15190 2.00000 154 -7.13194 2.00000 155 -7.12337 2.00000 156 -7.10408 2.00000 157 -7.08610 2.00000 158 -7.04216 2.00000 159 -7.02750 2.00000 160 -7.02394 2.00000 161 -7.01057 2.00000 162 -6.99353 2.00000 163 -6.98477 2.00000 164 -6.98111 2.00000 165 -6.96692 2.00000 166 -6.95375 2.00000 167 -6.93924 2.00000 168 -6.93430 2.00000 169 -6.92525 2.00000 170 -6.92326 2.00000 171 -6.91423 2.00000 172 -6.91164 2.00000 173 -6.90500 2.00000 174 -6.89977 2.00000 175 -6.88947 2.00000 176 -6.88485 2.00000 177 -6.87332 2.00000 178 -6.87034 2.00000 179 -6.86521 2.00000 180 -6.85585 2.00000 181 -6.84717 2.00000 182 -6.84541 2.00000 183 -6.83753 2.00000 184 -6.83416 2.00000 185 -6.82507 2.00000 186 -6.79304 2.00000 187 -6.78427 2.00000 188 -6.75843 2.00000 189 -6.73309 2.00000 190 -6.65035 2.00000 191 -6.63063 2.00000 192 -6.60887 2.00000 193 -6.59074 2.00000 194 -6.58232 2.00000 195 -6.56412 2.00000 196 -6.55352 2.00000 197 -6.53119 2.00000 198 -6.51170 2.00000 199 -6.45475 2.00000 200 -6.43634 2.00000 201 -6.35144 2.00000 202 -6.34863 2.00000 203 -6.34587 2.00000 204 -6.28835 2.00000 205 -5.93825 2.00000 206 -5.90019 2.00000 207 -5.73670 2.00000 208 -5.70640 2.00000 209 -5.70223 2.00000 210 -5.54376 2.00000 211 -5.16434 2.00000 212 -4.54943 2.00000 213 -4.40937 1.98890 214 -4.30559 0.01108 215 -4.24050 0.00002 216 -4.10504 0.00000 217 -4.00582 0.00000 218 -3.97598 0.00000 219 -3.78390 0.00000 220 -3.65388 0.00000 221 -3.59102 0.00000 222 -3.51068 0.00000 223 -2.98294 0.00000 224 -2.88204 0.00000 225 -2.37758 0.00000 226 -2.28194 0.00000 227 -2.13779 0.00000 228 -2.11014 0.00000 229 -1.87586 0.00000 230 -1.86867 0.00000 231 -1.57323 0.00000 232 -1.33068 0.00000 233 -1.10128 0.00000 234 -1.04201 0.00000 235 -0.50026 0.00000 236 -0.47038 0.00000 237 -0.27761 0.00000 238 -0.23444 0.00000 239 0.51873 0.00000 240 0.60729 0.00000 241 0.74599 0.00000 242 0.85142 0.00000 243 1.00048 0.00000 244 1.15833 0.00000 245 1.21596 0.00000 246 1.26493 0.00000 247 1.30156 0.00000 248 1.51959 0.00000 249 1.67036 0.00000 Total Charge: 0.000000 electrons Dipole Moment: [-0.27498129 -0.0356619 -0.03400311] Forces in eV/Ang: 0 Au -0.07484 -0.07405 -0.03758 1 Au 0.22614 0.16959 0.12259 2 Au -0.28987 -0.00532 0.11839 3 Au -0.19482 0.02167 0.02147 4 Au 0.06913 -0.01744 -0.23341 5 Au 0.03584 0.01348 -0.01300 6 Au -0.24454 -0.11663 0.10933 7 Au -0.13478 -0.25656 -0.00269 8 Au 0.08507 -0.14343 -0.19236 9 Au 0.03468 0.00595 -0.05880 10 Au 0.03914 -0.00024 -0.03877 11 Au -0.09379 -0.43701 -0.26994 12 Au 0.02295 0.06810 0.05582 13 Au -0.03441 -0.00108 -0.18831 14 Au 0.02784 -0.07277 -0.04235 15 Au 0.06836 -0.09400 0.04211 16 Au 0.15363 -0.09882 -0.03910 17 Au -0.16996 0.30845 -0.11390 18 Au 0.20721 0.00466 -0.27530 19 Au -0.05884 0.03416 0.05267 20 Au 0.03715 0.19923 0.22140 21 Au -0.16919 -0.11188 -0.10388 22 Au 0.01216 -0.18727 0.01098 23 Au -0.00835 -0.07245 0.06592 24 Au 0.00761 0.12590 0.01542 25 Au 0.09966 0.13245 -0.05584 26 Au 0.02914 0.18239 0.34415 27 Au 0.02235 0.06796 -0.11179 28 Au -0.00064 0.01910 0.00144 29 Au 0.13636 -0.32728 -0.03177 30 Au 0.02889 0.18695 -0.09378 31 Au -0.04206 0.32796 0.21338 32 Au -0.10257 0.09198 0.35586 33 Au 0.31867 0.32655 0.02940 34 Au 0.07557 -0.11554 0.04490 35 Au -0.03503 0.03696 0.07867 36 Au 0.03713 -0.07970 -0.06318 37 Au -0.03539 -0.05625 0.21227 38 C -0.31812 -0.12616 -0.24211 39 O 0.22814 0.10346 0.06649 Forces in eV/Ang: 0 Au -0.07484 -0.07405 -0.03758 1 Au 0.22614 0.16959 0.12259 2 Au -0.28987 -0.00532 0.11839 3 Au -0.19482 0.02167 0.02147 4 Au 0.06913 -0.01744 -0.23341 5 Au 0.03584 0.01348 -0.01300 6 Au -0.24454 -0.11663 0.10933 7 Au -0.13478 -0.25656 -0.00269 8 Au 0.08507 -0.14343 -0.19236 9 Au 0.03468 0.00595 -0.05880 10 Au 0.03914 -0.00024 -0.03877 11 Au -0.09379 -0.43701 -0.26994 12 Au 0.02295 0.06810 0.05582 13 Au -0.03441 -0.00108 -0.18831 14 Au 0.02784 -0.07277 -0.04235 15 Au 0.06836 -0.09400 0.04211 16 Au 0.15363 -0.09882 -0.03910 17 Au -0.16996 0.30845 -0.11390 18 Au 0.20721 0.00466 -0.27530 19 Au -0.05884 0.03416 0.05267 20 Au 0.03715 0.19923 0.22140 21 Au -0.16919 -0.11188 -0.10388 22 Au 0.01216 -0.18727 0.01098 23 Au -0.00835 -0.07245 0.06592 24 Au 0.00761 0.12590 0.01542 25 Au 0.09966 0.13245 -0.05584 26 Au 0.02914 0.18239 0.34415 27 Au 0.02235 0.06796 -0.11179 28 Au -0.00064 0.01910 0.00144 29 Au 0.13636 -0.32728 -0.03177 30 Au 0.02889 0.18695 -0.09378 31 Au -0.04206 0.32796 0.21338 32 Au -0.10257 0.09198 0.35586 33 Au 0.31867 0.32655 0.02940 34 Au 0.07557 -0.11554 0.04490 35 Au -0.03503 0.03696 0.07867 36 Au 0.03713 -0.07970 -0.06318 37 Au -0.03539 -0.05625 0.21227 38 C -0.31812 -0.12616 -0.24211 39 O 0.22814 0.10346 0.06649 Positions: 0 Au 11.0495 10.0791 10.0789 1 Au 7.0999 10.0316 10.0530 2 Au 8.9687 12.0333 10.0444 3 Au 9.0961 8.0294 10.0148 4 Au 8.9098 10.0413 12.0628 5 Au 9.1133 10.0481 8.0458 6 Au 8.9578 12.0551 14.0659 7 Au 9.1021 12.1107 6.0032 8 Au 9.0347 8.0073 14.0249 9 Au 9.1514 7.9983 5.9863 10 Au 13.1680 10.0248 12.1153 11 Au 13.1599 10.0876 8.0982 12 Au 5.0550 9.9442 12.0090 13 Au 5.1756 9.9813 7.9942 14 Au 11.0241 13.9874 10.0488 15 Au 11.1073 6.0156 10.0557 16 Au 6.9551 14.0947 9.9877 17 Au 7.1756 5.8789 10.0716 18 Au 8.8573 14.0667 12.0784 19 Au 9.0231 14.0316 8.0289 20 Au 9.0925 5.9797 12.0791 21 Au 9.1404 5.9910 8.0099 22 Au 10.9998 10.0563 13.9899 23 Au 11.1099 10.0564 6.0158 24 Au 6.9217 9.9959 14.1083 25 Au 7.1692 10.0383 5.9460 26 Au 13.1798 12.1122 10.0037 27 Au 13.1281 8.0190 10.0323 28 Au 5.0501 12.0027 9.9585 29 Au 5.1693 7.9922 9.9843 30 Au 11.1001 12.1740 12.1808 31 Au 11.2041 12.1208 7.9435 32 Au 11.1983 7.9557 12.1232 33 Au 11.2147 7.9307 7.9314 34 Au 6.7712 12.1858 12.2022 35 Au 6.8549 12.2350 7.7688 36 Au 6.8425 7.7591 12.2370 37 Au 7.0200 7.8077 7.8186 38 C 14.6211 11.5706 11.5813 39 O 15.6454 11.9965 11.9997 .------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | Au | | | Au Au Au | | | Au Au | | | Au O | | | Au Au Au Au Au C | | | AAu Au Au Au | | | Au Au Au | | | Au | | | Au Au Au AuAu | | | AuAu Au Au Au | | | AuAu | | | Au Au Au | | | Au | | .--------------Au--------------------------------. | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / |/ / *------------------------------------------------* Unit Cell: Periodic Length Points Spacing ----------------------------------------- x-axis no 20.0000 112 0.1786 y-axis no 20.0000 112 0.1786 z-axis no 20.0000 112 0.1786 Using the PBE Exchange-Correlation Functional. Spin-Paired Calculation Au-setup: name : Gold id : b12133f335f6ca0d89c4b1ccaa844e9a Z : 79 valence: 11 core : 68 charge : 0.0 file : /home/camp/askhl/setups/Au.PBE.gz cutoffs: 1.32(comp), 2.33(filt), 2.81(core), lmax=2 valence states: energy radius 6s(1) -5.728 1.323 6p(0) -0.775 1.323 5d(10) -6.891 1.323 *s 21.484 1.323 *p 26.436 1.323 *d 20.321 1.323 C-setup: name : Carbon id : 4aa54d4b901d75f77cc0ea3eec22967b Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/camp/askhl/setups/C.PBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2) -13.751 0.635 2p(2) -5.284 0.635 *s 13.461 0.635 *p 21.927 0.635 *d 0.000 0.635 O-setup: name : Oxygen id : c7d727ddbf81696289a2bba6bb064aec Z : 8 valence: 6 core : 2 charge : 0.0 file : /home/camp/askhl/setups/O.PBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -23.961 0.741 2p(4) -9.029 0.741 *s 3.251 0.741 *p 18.182 0.741 *d 0.000 0.741 Total Charge: 0.000000 Fermi Temperature: 0.010000 Mode: lcao Eigen Solver: lcao (direct) Diagonalizer: Lapack Inverse Cholesky: Lapack Poisson Solver: GaussSeidel (Mehrstellen finite-difference stencil) Interpolation: 6th Order Reference Energy: -19633809.731714 Gamma Point Calculation Using Domain Decomposition: 2 x 2 x 1 1 k-point in the Irreducible Part of the Brillouin Zone (total: 1) Linear Mixing Parameter: 0.1 Pulay Mixing with 5 Old Densities Damping of Long Wave Oscillations: 100 Convergence Criteria: Total Energy Change per Atom: 0.001 eV / atom Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 250 Bands to Converge: Occupied States Only Number of Valence Electrons: 428 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 09:34:59 -78.99671 3 5 iter: 2 09:35:19 -2.9 -78.98859 3 3 iter: 3 09:35:37 -3.1 -78.98546 2 2 iter: 4 09:35:57 -3.2 -78.98267 2 3 iter: 5 09:36:17 -3.4 -78.98065 2 3 iter: 6 09:36:35 -3.7 -78.98216 2 2 iter: 7 09:36:54 -4.0 -78.98136 2 2 iter: 8 09:37:12 -4.2 -78.98116 1 2 ------------------------------------ Converged After 8 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -19633809.73171) ------------------------- Kinetic: -489.63031 Potential: +465.53056 External: +0.00000 XC: -56.13038 Entropy (-ST): -0.00102 Local: +1.24949 ------------------------- Free Energy: -78.98167 Zero Kelvin: -78.98116 Fermi Level: -4.35872856967 Band Eigenvalues Occupancy 0 -27.94682 2.00000 1 -14.52934 2.00000 2 -12.91165 2.00000 3 -11.94797 2.00000 4 -11.72882 2.00000 5 -11.70580 2.00000 6 -11.55641 2.00000 7 -11.42028 2.00000 8 -11.03656 2.00000 9 -10.96123 2.00000 10 -10.90217 2.00000 11 -10.85899 2.00000 12 -10.80726 2.00000 13 -10.73060 2.00000 14 -10.71200 2.00000 15 -10.67096 2.00000 16 -10.62746 2.00000 17 -10.60991 2.00000 18 -10.59978 2.00000 19 -10.44639 2.00000 20 -10.41785 2.00000 21 -10.39602 2.00000 22 -10.28277 2.00000 23 -10.26376 2.00000 24 -10.24875 2.00000 25 -10.12785 2.00000 26 -10.09545 2.00000 27 -10.07757 2.00000 28 -10.02990 2.00000 29 -10.00609 2.00000 30 -9.99860 2.00000 31 -9.97890 2.00000 32 -9.92114 2.00000 33 -9.90184 2.00000 34 -9.89292 2.00000 35 -9.88904 2.00000 36 -9.87079 2.00000 37 -9.86069 2.00000 38 -9.85773 2.00000 39 -9.85012 2.00000 40 -9.83197 2.00000 41 -9.82622 2.00000 42 -9.80041 2.00000 43 -9.74678 2.00000 44 -9.72352 2.00000 45 -9.70743 2.00000 46 -9.63011 2.00000 47 -9.59688 2.00000 48 -9.49018 2.00000 49 -9.48187 2.00000 50 -9.46092 2.00000 51 -9.45549 2.00000 52 -9.44927 2.00000 53 -9.42286 2.00000 54 -9.34988 2.00000 55 -9.24471 2.00000 56 -9.24212 2.00000 57 -9.21679 2.00000 58 -9.20715 2.00000 59 -9.17894 2.00000 60 -9.15289 2.00000 61 -9.14483 2.00000 62 -9.12563 2.00000 63 -9.10978 2.00000 64 -9.10409 2.00000 65 -9.09797 2.00000 66 -9.08228 2.00000 67 -9.07942 2.00000 68 -9.07186 2.00000 69 -9.04587 2.00000 70 -9.02892 2.00000 71 -9.00770 2.00000 72 -8.98556 2.00000 73 -8.97893 2.00000 74 -8.95351 2.00000 75 -8.94351 2.00000 76 -8.91315 2.00000 77 -8.89582 2.00000 78 -8.87483 2.00000 79 -8.83901 2.00000 80 -8.81600 2.00000 81 -8.80255 2.00000 82 -8.72250 2.00000 83 -8.71798 2.00000 84 -8.67425 2.00000 85 -8.66557 2.00000 86 -8.64642 2.00000 87 -8.63479 2.00000 88 -8.61599 2.00000 89 -8.56745 2.00000 90 -8.55379 2.00000 91 -8.49624 2.00000 92 -8.47602 2.00000 93 -8.43768 2.00000 94 -8.42615 2.00000 95 -8.39664 2.00000 96 -8.38486 2.00000 97 -8.35799 2.00000 98 -8.33496 2.00000 99 -8.29581 2.00000 100 -8.27772 2.00000 101 -8.24887 2.00000 102 -8.23920 2.00000 103 -8.23457 2.00000 104 -8.21394 2.00000 105 -8.20839 2.00000 106 -8.20690 2.00000 107 -8.16926 2.00000 108 -8.15877 2.00000 109 -8.11813 2.00000 110 -8.10426 2.00000 111 -8.08208 2.00000 112 -8.07128 2.00000 113 -8.05195 2.00000 114 -8.04725 2.00000 115 -8.04168 2.00000 116 -8.02331 2.00000 117 -8.01774 2.00000 118 -8.00378 2.00000 119 -7.96614 2.00000 120 -7.95726 2.00000 121 -7.92805 2.00000 122 -7.90731 2.00000 123 -7.89757 2.00000 124 -7.86473 2.00000 125 -7.69525 2.00000 126 -7.61605 2.00000 127 -7.59531 2.00000 128 -7.58261 2.00000 129 -7.57170 2.00000 130 -7.55174 2.00000 131 -7.54298 2.00000 132 -7.51900 2.00000 133 -7.51124 2.00000 134 -7.49127 2.00000 135 -7.46844 2.00000 136 -7.44867 2.00000 137 -7.44495 2.00000 138 -7.41267 2.00000 139 -7.39722 2.00000 140 -7.38974 2.00000 141 -7.36138 2.00000 142 -7.32539 2.00000 143 -7.30993 2.00000 144 -7.28491 2.00000 145 -7.27583 2.00000 146 -7.25224 2.00000 147 -7.24677 2.00000 148 -7.23447 2.00000 149 -7.22627 2.00000 150 -7.20030 2.00000 151 -7.17984 2.00000 152 -7.16203 2.00000 153 -7.15550 2.00000 154 -7.13906 2.00000 155 -7.13178 2.00000 156 -7.09999 2.00000 157 -7.08304 2.00000 158 -7.04449 2.00000 159 -7.03368 2.00000 160 -7.02697 2.00000 161 -7.01227 2.00000 162 -6.99740 2.00000 163 -6.99285 2.00000 164 -6.97711 2.00000 165 -6.96830 2.00000 166 -6.95817 2.00000 167 -6.95121 2.00000 168 -6.93663 2.00000 169 -6.93562 2.00000 170 -6.93004 2.00000 171 -6.91624 2.00000 172 -6.91209 2.00000 173 -6.90899 2.00000 174 -6.89680 2.00000 175 -6.88952 2.00000 176 -6.88628 2.00000 177 -6.88044 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-2.38171 0.00000 226 -2.27046 0.00000 227 -2.14491 0.00000 228 -2.12962 0.00000 229 -1.88017 0.00000 230 -1.86379 0.00000 231 -1.59797 0.00000 232 -1.32922 0.00000 233 -1.09773 0.00000 234 -1.05752 0.00000 235 -0.49327 0.00000 236 -0.47057 0.00000 237 -0.26813 0.00000 238 -0.23036 0.00000 239 0.52503 0.00000 240 0.60899 0.00000 241 0.76141 0.00000 242 0.85015 0.00000 243 1.00424 0.00000 244 1.16941 0.00000 245 1.21386 0.00000 246 1.26214 0.00000 247 1.29968 0.00000 248 1.53760 0.00000 249 1.66838 0.00000 Total Charge: -0.000000 electrons Dipole Moment: [-0.27007868 -0.03635794 -0.0370718 ] Forces in eV/Ang: 0 Au 0.03088 -0.18448 0.05794 1 Au -0.26592 -0.06903 -0.29211 2 Au 0.03193 0.25454 0.15775 3 Au -0.05426 0.00618 0.17672 4 Au 0.34236 -0.04223 -0.00283 5 Au -0.11126 -0.11821 -0.19106 6 Au -0.19126 -0.07461 0.01529 7 Au -0.06124 -0.17815 -0.06786 8 Au -0.11669 0.09993 -0.00245 9 Au 0.01566 0.06101 -0.02905 10 Au 0.00370 -0.01501 -0.07718 11 Au -0.15213 -0.34806 -0.27124 12 Au -0.08849 0.14793 0.06707 13 Au 0.10244 -0.14070 -0.02007 14 Au -0.21873 -0.12985 0.13690 15 Au -0.01374 -0.03956 0.00139 16 Au -0.05544 -0.10308 0.02041 17 Au -0.06596 0.29297 -0.13867 18 Au 0.24822 -0.05872 -0.17318 19 Au 0.02753 0.00316 0.10010 20 Au 0.04870 0.07045 0.01065 21 Au 0.00656 -0.13640 -0.02148 22 Au -0.06358 -0.05851 -0.10052 23 Au 0.01730 -0.04349 0.08136 24 Au 0.10563 -0.01771 0.00931 25 Au 0.09388 0.03428 0.09713 26 Au 0.05426 0.17059 0.27575 27 Au -0.05366 0.10310 0.02733 28 Au 0.03118 0.04725 0.10865 29 Au 0.17077 -0.14606 -0.16545 30 Au -0.07122 0.11640 -0.11482 31 Au 0.00343 0.21010 0.09027 32 Au -0.01627 0.09285 0.07870 33 Au 0.21497 0.21716 0.03960 34 Au 0.08326 -0.00301 -0.00496 35 Au 0.07288 0.01372 -0.03483 36 Au 0.18118 -0.11108 0.03081 37 Au -0.19716 0.13238 0.18835 38 C 0.02504 -0.09405 -0.03673 39 O -0.08676 -0.03283 -0.04400 Forces in eV/Ang: 0 Au 0.03088 -0.18448 0.05794 1 Au -0.26592 -0.06903 -0.29211 2 Au 0.03193 0.25454 0.15775 3 Au -0.05426 0.00618 0.17672 4 Au 0.34236 -0.04223 -0.00283 5 Au -0.11126 -0.11821 -0.19106 6 Au -0.19126 -0.07461 0.01529 7 Au -0.06124 -0.17815 -0.06786 8 Au -0.11669 0.09993 -0.00245 9 Au 0.01566 0.06101 -0.02905 10 Au 0.00370 -0.01501 -0.07718 11 Au -0.15213 -0.34806 -0.27124 12 Au -0.08849 0.14793 0.06707 13 Au 0.10244 -0.14070 -0.02007 14 Au -0.21873 -0.12985 0.13690 15 Au -0.01374 -0.03956 0.00139 16 Au -0.05544 -0.10308 0.02041 17 Au -0.06596 0.29297 -0.13867 18 Au 0.24822 -0.05872 -0.17318 19 Au 0.02753 0.00316 0.10010 20 Au 0.04870 0.07045 0.01065 21 Au 0.00656 -0.13640 -0.02148 22 Au -0.06358 -0.05851 -0.10052 23 Au 0.01730 -0.04349 0.08136 24 Au 0.10563 -0.01771 0.00931 25 Au 0.09388 0.03428 0.09713 26 Au 0.05426 0.17059 0.27575 27 Au -0.05366 0.10310 0.02733 28 Au 0.03118 0.04725 0.10865 29 Au 0.17077 -0.14606 -0.16545 30 Au -0.07122 0.11640 -0.11482 31 Au 0.00343 0.21010 0.09027 32 Au -0.01627 0.09285 0.07870 33 Au 0.21497 0.21716 0.03960 34 Au 0.08326 -0.00301 -0.00496 35 Au 0.07288 0.01372 -0.03483 36 Au 0.18118 -0.11108 0.03081 37 Au -0.19716 0.13238 0.18835 38 C 0.02504 -0.09405 -0.03673 39 O -0.08676 -0.03283 -0.04400 Positions: 0 Au 11.0493 10.0791 10.0812 1 Au 7.0988 10.0305 10.0453 2 Au 8.9553 12.0362 10.0453 3 Au 9.1032 8.0373 10.0171 4 Au 8.9265 10.0387 12.0528 5 Au 9.1178 10.0560 8.0515 6 Au 8.9409 12.0451 14.0726 7 Au 9.0842 12.0853 6.0111 8 Au 9.0266 8.0050 14.0210 9 Au 9.1645 8.0044 5.9902 10 Au 13.1793 10.0191 12.1093 11 Au 13.1433 10.0683 8.0733 12 Au 5.0532 9.9552 12.0144 13 Au 5.1780 9.9683 7.9884 14 Au 11.0243 13.9901 10.0479 15 Au 11.1065 6.0274 10.0688 16 Au 6.9537 14.0950 9.9871 17 Au 7.1514 5.9033 10.0615 18 Au 8.8855 14.0671 12.0500 19 Au 9.0198 14.0320 8.0371 20 Au 9.0874 5.9984 12.0998 21 Au 9.1371 5.9867 7.9906 22 Au 11.0118 10.0620 13.9833 23 Au 11.1105 10.0663 6.0321 24 Au 6.9369 9.9934 14.0990 25 Au 7.1755 10.0427 5.9406 26 Au 13.1795 12.1306 10.0337 27 Au 13.1302 8.0333 10.0305 28 Au 5.0382 11.9926 9.9498 29 Au 5.1769 7.9836 9.9681 30 Au 11.0975 12.1799 12.1814 31 Au 11.1899 12.1376 7.9570 32 Au 11.1932 7.9636 12.1420 33 Au 11.2434 7.9368 7.9334 34 Au 6.8079 12.1795 12.1874 35 Au 6.8414 12.2353 7.7665 36 Au 6.8316 7.7497 12.2311 37 Au 7.0299 7.8116 7.8253 38 C 14.6358 11.5391 11.5615 39 O 15.6578 11.9669 11.9759 .------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | Au | | | Au Au Au | | | Au Au | | | Au O | | | Au Au Au Au Au C | | | AAu Au Au Au | | | Au Au Au | | | Au | | | Au Au Au AuAu | | | AuAu Au Au Au | | | AuAu | | | Au Au Au | | | Au | | .--------------Au--------------------------------. | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / |/ / *------------------------------------------------* Unit Cell: Periodic Length Points Spacing ----------------------------------------- x-axis no 20.0000 112 0.1786 y-axis no 20.0000 112 0.1786 z-axis no 20.0000 112 0.1786 Using the PBE Exchange-Correlation Functional. Spin-Paired Calculation Au-setup: name : Gold id : b12133f335f6ca0d89c4b1ccaa844e9a Z : 79 valence: 11 core : 68 charge : 0.0 file : /home/camp/askhl/setups/Au.PBE.gz cutoffs: 1.32(comp), 2.33(filt), 2.81(core), lmax=2 valence states: energy radius 6s(1) -5.728 1.323 6p(0) -0.775 1.323 5d(10) -6.891 1.323 *s 21.484 1.323 *p 26.436 1.323 *d 20.321 1.323 C-setup: name : Carbon id : 4aa54d4b901d75f77cc0ea3eec22967b Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/camp/askhl/setups/C.PBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2) -13.751 0.635 2p(2) -5.284 0.635 *s 13.461 0.635 *p 21.927 0.635 *d 0.000 0.635 O-setup: name : Oxygen id : c7d727ddbf81696289a2bba6bb064aec Z : 8 valence: 6 core : 2 charge : 0.0 file : /home/camp/askhl/setups/O.PBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -23.961 0.741 2p(4) -9.029 0.741 *s 3.251 0.741 *p 18.182 0.741 *d 0.000 0.741 Total Charge: 0.000000 Fermi Temperature: 0.010000 Mode: lcao Eigen Solver: lcao (direct) Diagonalizer: Lapack Inverse Cholesky: Lapack Poisson Solver: GaussSeidel (Mehrstellen finite-difference stencil) Interpolation: 6th Order Reference Energy: -19633809.731714 Gamma Point Calculation Using Domain Decomposition: 2 x 2 x 1 1 k-point in the Irreducible Part of the Brillouin Zone (total: 1) Linear Mixing Parameter: 0.1 Pulay Mixing with 5 Old Densities Damping of Long Wave Oscillations: 100 Convergence Criteria: Total Energy Change per Atom: 0.001 eV / atom Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 250 Bands to Converge: Occupied States Only Number of Valence Electrons: 428 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 09:38:04 -79.04364 4 5 iter: 2 09:38:24 -3.0 -79.03610 3 3 iter: 3 09:38:43 -3.2 -79.03356 3 2 iter: 4 09:39:01 -3.4 -79.03375 2 2 iter: 5 09:39:20 -3.6 -79.03492 2 2 iter: 6 09:39:39 -3.9 -79.03367 2 2 iter: 7 09:39:57 -4.1 -79.03315 2 2 ------------------------------------ Converged After 7 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -19633809.73171) ------------------------- Kinetic: -487.62242 Potential: +463.86745 External: +0.00000 XC: -56.56727 Entropy (-ST): -0.00164 Local: +1.28991 ------------------------- Free Energy: -79.03397 Zero Kelvin: -79.03315 Fermi Level: -4.36272051965 Band Eigenvalues Occupancy 0 -27.98478 2.00000 1 -14.56986 2.00000 2 -12.93516 2.00000 3 -11.97042 2.00000 4 -11.75075 2.00000 5 -11.72192 2.00000 6 -11.58136 2.00000 7 -11.45996 2.00000 8 -11.06733 2.00000 9 -10.98332 2.00000 10 -10.91812 2.00000 11 -10.87451 2.00000 12 -10.83087 2.00000 13 -10.73352 2.00000 14 -10.72233 2.00000 15 -10.69564 2.00000 16 -10.63752 2.00000 17 -10.62860 2.00000 18 -10.61730 2.00000 19 -10.45518 2.00000 20 -10.43555 2.00000 21 -10.41606 2.00000 22 -10.29730 2.00000 23 -10.26882 2.00000 24 -10.26224 2.00000 25 -10.13876 2.00000 26 -10.10949 2.00000 27 -10.09789 2.00000 28 -10.04133 2.00000 29 -10.01375 2.00000 30 -10.00105 2.00000 31 -9.98791 2.00000 32 -9.93346 2.00000 33 -9.92040 2.00000 34 -9.89955 2.00000 35 -9.89654 2.00000 36 -9.87841 2.00000 37 -9.87204 2.00000 38 -9.86887 2.00000 39 -9.86264 2.00000 40 -9.84833 2.00000 41 -9.83892 2.00000 42 -9.81462 2.00000 43 -9.76455 2.00000 44 -9.73313 2.00000 45 -9.71736 2.00000 46 -9.62765 2.00000 47 -9.61362 2.00000 48 -9.49308 2.00000 49 -9.49268 2.00000 50 -9.47534 2.00000 51 -9.46892 2.00000 52 -9.46291 2.00000 53 -9.43959 2.00000 54 -9.35141 2.00000 55 -9.25125 2.00000 56 -9.24005 2.00000 57 -9.22409 2.00000 58 -9.21558 2.00000 59 -9.18513 2.00000 60 -9.15969 2.00000 61 -9.14082 2.00000 62 -9.13928 2.00000 63 -9.11537 2.00000 64 -9.11111 2.00000 65 -9.10724 2.00000 66 -9.10302 2.00000 67 -9.08826 2.00000 68 -9.07354 2.00000 69 -9.06548 2.00000 70 -9.03717 2.00000 71 -9.00350 2.00000 72 -8.99836 2.00000 73 -8.98534 2.00000 74 -8.96823 2.00000 75 -8.96016 2.00000 76 -8.91777 2.00000 77 -8.91255 2.00000 78 -8.87154 2.00000 79 -8.85001 2.00000 80 -8.82960 2.00000 81 -8.81626 2.00000 82 -8.72809 2.00000 83 -8.71337 2.00000 84 -8.68304 2.00000 85 -8.67914 2.00000 86 -8.65426 2.00000 87 -8.63910 2.00000 88 -8.62656 2.00000 89 -8.57342 2.00000 90