def __call__(self, name, atoms):
calculator = GPAWFactory.__call__(self, name, atoms)
calculator.set(nbands=-2)
if name.split('-')[0] in ['Ne', 'Ar', 'Kr', 'Xe', 'Rn',
'K', 'Ca', 'Cs', 'Ba', 'Sr', 'Rb']:
# MDTMP: not enough orbitals - use dzp!
calculator.set(nbands=-1)
calculator.set(basis='dzp')
if name.split('-')[0] in ['Rb']:
calculator.set(nbands=-1)
if name.split('-')[0] in ['In', 'Cs', 'Sb', 'Ni', 'Ta', 'As',
'V', 'Ni', 'Li', 'Rb', 'Tl']:
calculator.set(nbands=-3)
if name.split('-')[0] in ['Ca', 'Zn', 'Zr', 'Pb', 'Sr',
'Xe', 'Rn', 'Ru', 'N', 'Os',
'Cl', 'Cd']:
calculator.set(nbands=-4)
if name.split('-')[0] in ['Sc']:
calculator.set(nbands=-5)
if name.split('-')[0] in ['Ba', 'Os']:
calculator.set(nbands=-6)
if name.split('-')[0] in ['K']:
calculator.set(nbands=-7)
if name.split('-')[0] in ['Ne', 'Ar', 'Kr']:
calculator.set(nbands=-8)
if name.split('-')[0] in ['Cr']:
calculator.set(nbands=-10)
if name.split('-')[0] in ['Ti', 'Cr', 'Fe', 'Y', 'Nb', 'Mo',
'Te', 'Hf', 'Re', 'Hg', 'Sb', 'Ca',
'Pd', 'Ni', 'Ta',
'Ru', 'Rh', 'V', 'Ag', 'Ir',
'W', 'Pt', 'Mn', 'Sn',
'Zn', 'Os', 'Mg', 'Zn',
'Na', 'Bi', 'Sc', 'Zr',
]:
calculator.set(eigensolver='cg')
calculator.set(parallel={'band': 1})
if name.split('-')[0] in ['Li', 'Na']:
# https://listserv.fysik.dtu.dk/pipermail/gpaw-developers/2012-May/002870.html
calculator.set(h=0.05)
if name.split('-')[0] in ['Cs']:
calculator.set(usesymm=False)
calculator.set(eigensolver='cg')
calculator.set(parallel={'band': 1})
if name.split('-')[0] in ['Mn']:
calculator.set(mixer=MixerDif())
calculator.set(maxiter=450)
if name.split('-')[0] in ['Cr']:
calculator.set(mixer=MixerDif())
calculator.set(maxiter=650)
return calculator
def __call__(self, name, atoms):
calculator = GPAWFactory.__call__(self, name, atoms)
if name.split('-')[0] in ['Li', 'Na']:
# https://listserv.fysik.dtu.dk/pipermail/gpaw-developers/2012-May/002870.html
calculator.set(h=0.11)
if self.inititer > 0:
try:
calculator.set(eigensolver='cg')
calculator.set(maxiter=self.inititer)
atoms.set_calculator(calculator)
atoms.get_potential_energy()
except ConvergenceError:
pass
calculator.set(maxiter=self.maxiter)
calculator.set(eigensolver=self.eigensolver)
return calculator
def __call__(self, name, atoms):
calculator = GPAWFactory.__call__(self, name, atoms)
if name.split('-')[0] in ['Li', 'Na']:
# https://listserv.fysik.dtu.dk/pipermail/gpaw-developers/2012-May/002870.html
calculator.set(h=0.11)
if self.inititer > 0:
try:
calculator.set(eigensolver='cg')
calculator.set(maxiter=self.inititer)
atoms.set_calculator(calculator)
atoms.get_potential_energy()
except ConvergenceError:
pass
calculator.set(maxiter=self.maxiter)
calculator.set(eigensolver=self.eigensolver)
return calculator
def __call__(self, name, atoms):
calculator = GPAWFactory.__call__(self, name, atoms)
calculator.set(nbands=-2)
if name.split('-')[0] in [
'Ne', 'Ar', 'Kr', 'Xe', 'Rn', 'K', 'Ca', 'Cs', 'Ba', 'Sr', 'Rb'
]:
# MDTMP: not enough orbitals - use dzp!
calculator.set(nbands=-1)
calculator.set(basis='dzp')
if name.split('-')[0] in ['Rb']:
calculator.set(nbands=-1)
if name.split('-')[0] in [
'In', 'Cs', 'Sb', 'Ni', 'Ta', 'As', 'V', 'Ni', 'Li', 'Rb', 'Tl'
]:
calculator.set(nbands=-3)
if name.split('-')[0] in [
'Ca', 'Zn', 'Zr', 'Pb', 'Sr', 'Xe', 'Rn', 'Ru', 'N', 'Os',
'Cl', 'Cd'
]:
calculator.set(nbands=-4)
if name.split('-')[0] in ['Sc']:
calculator.set(nbands=-5)
if name.split('-')[0] in ['Ba', 'Os']:
calculator.set(nbands=-6)
if name.split('-')[0] in ['K']:
calculator.set(nbands=-7)
if name.split('-')[0] in ['Ne', 'Ar', 'Kr']:
calculator.set(nbands=-8)
if name.split('-')[0] in ['Cr']:
calculator.set(nbands=-10)
if name.split('-')[0] in [
'Ti',
'Cr',
'Fe',
'Y',
'Nb',
'Mo',
'Te',
'Hf',
'Re',
'Hg',
'Sb',
'Ca',
'Pd',
'Ni',
'Ta',
'Ru',
'Rh',
'V',
'Ag',
'Ir',
'W',
'Pt',
'Mn',
'Sn',
'Zn',
'Os',
'Mg',
'Zn',
'Na',
'Bi',
'Sc',
'Zr',
]:
calculator.set(eigensolver='cg')
calculator.set(parallel={'band': 1})
if name.split('-')[0] in ['Li', 'Na']:
# https://listserv.fysik.dtu.dk/pipermail/gpaw-developers/2012-May/002870.html
calculator.set(h=0.05)
if name.split('-')[0] in ['Cs']:
calculator.set(symmetry='off')
calculator.set(eigensolver='cg')
calculator.set(parallel={'band': 1})
if name.split('-')[0] in ['Mn']:
calculator.set(mixer=MixerDif())
calculator.set(maxiter=450)
if name.split('-')[0] in ['Cr']:
calculator.set(mixer=MixerDif())
calculator.set(maxiter=650)
return calculator
