DeltaCodesDFTTask.__init__(self, **kwargs)
def calculate(self, name, atoms):
data = DeltaCodesDFTTask.calculate(self, name, atoms)
try:
steps = atoms.get_calculator().get_number_of_iterations()
except (AttributeError, NotImplemented):
steps = None
data['calculator steps'] = steps
return data
calcfactory = calculator_factory('jacapo',
xc=xc,
pw=340,
dw=340,
symmetry=True,
ft=0.1,
# need to be set explicitly
spinpol=True,
)
task = Task(
calcfactory=calcfactory,
tag=tag,
use_lock_files=True,
)
if __name__ == '__main__':
keys = set(psp.keys()).intersection(set(task.collection.names))
for m in ['Zn', 'Zr']:
keys.remove(m) # do not converge
def set_calculator_factory(self, calcfactory):
if isinstance(calcfactory, str):
calcfactory = calculator_factory(calcfactory)
self.calcfactory = calcfactory
def set_calculator_factory(self, calcfactory):
if isinstance(calcfactory, str):
calcfactory = calculator_factory(calcfactory)
self.calcfactory = calcfactory
pw = 700
dw = 1000
kd = 8.0
tag = 'dcdft_%s_jacapo' % xc.lower()
calcfactory = calculator_factory('jacapo',
pw=pw,
dw=dw,
xc='PBE',
#convergence={
#'energy':0.00001,
#'density':0.000001, # 0.0001
#'occupation':0.001, # 0.001
#'maxsteps':None,
#'maxtime':None
#},
ft=w,
symmetry=True,
spinpol=True, # must set explicitly
calculate_stress=False,
deletenc=True, # start fresh every time
kptdensity=kd,
)
taskopts = {}
task = Task(
calcfactory=calcfactory,
tag=tag,
fit=fit,
