def vasp():
from os.path import join, dirname
from pylada.vasp import Vasp
vasp = Vasp()
vasp.kpoints = "Automatic generation\n0\nMonkhorst\n2 2 2\n0 0 0"
vasp.precision = "accurate"
vasp.ediff = 1e-5
vasp.encut = 1
vasp.ismear = "metal"
vasp.sigma = 0.06
vasp.relaxation = "volume"
vasp.add_specie = "Si", join(dirname(__file__), 'pseudos', 'Si')
vasp.add_keyword('gga', 'PS')
return vasp
def vasp():
from os.path import join, dirname
from pylada.vasp import Vasp
vasp = Vasp()
vasp.kpoints = "Automatic generation\n0\nMonkhorst\n2 2 2\n0 0 0"
vasp.precision = "accurate"
vasp.ediff = 1e-5
vasp.encut = 1
vasp.ismear = "metal"
vasp.sigma = 0.06
vasp.relaxation = "volume"
vasp.add_specie = "Si", join(dirname(__file__), "pseudos", "Si")
vasp.add_keyword("gga", "PS")
return vasp
def __call__(self, structure, outdir=None, vasp=None, **kwargs ):
from copy import deepcopy
from os import getcwd
from os.path import join
from pylada.misc import RelativePath
from pylada.error import ExternalRunFailed
from pylada.vasp.extract import Extract, MassExtract
from pylada.vasp import Vasp
from pylada.vasp.relax import Relax
# make this function stateless.
structure_ = structure.copy()
outdir = getcwd() if outdir is None else RelativePath(outdir).path
############ Calc 1 ###############
name = self.names[0]
## functional for Calc 1
relax = Relax(copy=vasp)
relax.relaxation = "volume ionic cellshape"
relax.maxiter = 10
relax.keep_steps = True
relax.first_trial = { "kpoints": "\n0\nAuto\n10", "encut": 0.9 }
## end of the functional
params = deepcopy(kwargs)
fulldir = join(outdir, name)
## if this calculation has not been done run it
output = relax(structure_, outdir=fulldir, restart=None, **params)
if not output.success:
raise ExternalRunFailed("VASP calculation did not succeed.")
############ Calc 2 ###############
name = self.names[1]
## functional for Calc 2
final = Vasp(copy=vasp)
final.nbands=24*len(structure_)
final.kpoints="\n0\nGamma\n2 2 2\n0. 0. 0.\n"
final.loptics=True
final.relaxation="static"
## end of the functional
params = deepcopy(kwargs)
fulldir = join(outdir, name)
## if this calculation has not been done, run it
output = final(structure_, outdir=fulldir, restart=output, **params)
if not output.success:
raise ExternalRunFailed("VASP calculation did not succeed.")
############## GW Loop ########################
for name in self.names[2:]:
gw = Vasp(copy=vasp)
gw.kpoints ="\n0\nGamma\n2 2 2\n0. 0. 0.\n"
gw.nbands =24*len(structure_)
gw.lcharg = True
gw.add_keyword('nelm',1)
gw.add_keyword('algo','gw')
gw.add_keyword('LMAXFOCKAE',4)
gw.add_keyword('nomega',64)
gw.add_keyword('precfock','fast')
gw.add_keyword('encutgw',50)
gw.add_keyword('encutlf',50)
gw.add_keyword('lrpa',False)
gw.add_keyword('nkred',2)
params = deepcopy(kwargs)
fulldir = join(outdir, name)
## if this calculation has not been done, run it
output = gw(structure_, outdir=fulldir, restart=output, **params)
if not output.success:
raise ExternalRunFailed("VASP calculation did not succeed.")
#########################
return self.Extract(fulldir)
def __call__(self, structure, outdir=None, vasp=None, **kwargs):
from copy import deepcopy
from os import getcwd
from os.path import join
from pylada.misc import RelativePath
from pylada.error import ExternalRunFailed
from pylada.vasp.extract import Extract, MassExtract
from pylada.vasp import Vasp
from pylada.vasp.relax import Relax
# make this function stateless.
structure_ = structure.copy()
outdir = getcwd() if outdir is None else RelativePath(outdir).path
############ Calc 1 ###############
name = self.names[0]
## functional for Calc 1
relax = Relax(copy=vasp)
relax.relaxation = "volume ionic cellshape"
relax.maxiter = 10
relax.keep_steps = True
relax.first_trial = {"kpoints": "\n0\nAuto\n10", "encut": 0.9}
## end of the functional
params = deepcopy(kwargs)
fulldir = join(outdir, name)
## if this calculation has not been done run it
output = relax(structure_, outdir=fulldir, restart=None, **params)
if not output.success:
raise ExternalRunFailed("VASP calculation did not succeed.")
############ Calc 2 ###############
name = self.names[1]
## functional for Calc 2
final = Vasp(copy=vasp)
final.nbands = 24 * len(structure_)
final.kpoints = "\n0\nGamma\n2 2 2\n0. 0. 0.\n"
final.loptics = True
final.relaxation = "static"
## end of the functional
params = deepcopy(kwargs)
fulldir = join(outdir, name)
## if this calculation has not been done, run it
output = final(structure_, outdir=fulldir, restart=output, **params)
if not output.success:
raise ExternalRunFailed("VASP calculation did not succeed.")
############## GW Loop ########################
for name in self.names[2:]:
gw = Vasp(copy=vasp)
gw.kpoints = "\n0\nGamma\n2 2 2\n0. 0. 0.\n"
gw.nbands = 24 * len(structure_)
gw.lcharg = True
gw.add_keyword('nelm', 1)
gw.add_keyword('algo', 'gw')
gw.add_keyword('LMAXFOCKAE', 4)
gw.add_keyword('nomega', 64)
gw.add_keyword('precfock', 'fast')
gw.add_keyword('encutgw', 50)
gw.add_keyword('encutlf', 50)
gw.add_keyword('lrpa', False)
gw.add_keyword('nkred', 2)
params = deepcopy(kwargs)
fulldir = join(outdir, name)
## if this calculation has not been done, run it
output = gw(structure_, outdir=fulldir, restart=output, **params)
if not output.success:
raise ExternalRunFailed("VASP calculation did not succeed.")
#########################
return self.Extract(fulldir)
