本文整理汇总了Python中pylada.vasp.Vasp.lcharg方法的典型用法代码示例。如果您正苦于以下问题：Python Vasp.lcharg方法的具体用法？Python Vasp.lcharg怎么用？Python Vasp.lcharg使用的例子？那么恭喜您, 这里精选的方法代码示例或许可以为您提供帮助。您也可以进一步了解该方法所在类pylada.vasp.Vasp的用法示例。
在下文中一共展示了Vasp.lcharg方法的1个代码示例，这些例子默认根据受欢迎程度排序。您可以为喜欢或者感觉有用的代码点赞，您的评价将有助于系统推荐出更棒的Python代码示例。
示例1: __call__
# 需要导入模块: from pylada.vasp import Vasp [as 别名]
# 或者: from pylada.vasp.Vasp import lcharg [as 别名]
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)