#PBS -l nodes=5:ppn=4:opteron
#PBS -l walltime=0:25:0
#PBS -e stderr.log
#PBS -o stdout.log

from ase.visualize import view
from ase.structure import bulk
from gpaw import GPAW, Mixer

from gpaw.atom.generator import Generator
from gpaw.atom.configurations import parameters


#Ti = {'core': '[Ar]',
#      'rcut': [2.48, 2.56, 2.60],
#      'vbar': ('poly', 2.57),
#      'rcutcomp': 2.48,
#      'filter': (0.59, 1.71),
#      'extra': {0: [0.85], 1: [], 2: [0.85]},
#      'empty_states': '4p'}

#Ti = {'core': '[Ar]', 'rcut': 2.7,
#      'vbar': ('poly', 1.8), 'rcutcomp': 2.3,
#            }

Ti = {'core': '[Ar]', 'rcut': [2.70, 2.7, 2.0],
      'vbar': ('f', 2.5), 'rcutcomp': 2.3,
      #'filter': (0.61, 1.65),
      'empty_states': '4p'}


g = Generator('Ti', xcname='RPBE', scalarrel=True)

import os
name = 'test.%s' % os.path.split(os.getcwd())[1]

from gpaw.mpi import world
if world.rank == 0:
    import shutil
    setup = g.run(name=name,
                  use_restart_file=False, write_xml=True, **Ti)
    shutil.move('Ti.%s.RPBE' % name, '/home/camp/askhl/setups/')
world.barrier()

system = bulk('Ti', 'hcp')

calc = GPAW(kpts=(8, 8, 8),
            setups={'Ti': name},
            txt='gpaw.txt',
            xc='RPBE',
            h=0.17,
            mixer=Mixer(0.05, 7, 50.0),
            eigensolver='cg',
            nbands=24)

system.set_calculator(calc)
system.get_potential_energy()
calc.write('dump.gpw')