def scan(vasp: Vasp, structure=None):
vasp.add_keyword('metagga', 'SCAN')
vasp.add_keyword('lhfcalc', False)
vasp.algo = 'Normal'
vasp.ldau = False
no_U(vasp, structure)
return vasp
def hse06(vasp: Vasp, structure=None):
vasp.nelmdl = 0
vasp.nelm = 1000
vasp.add_keyword('lhfcalc', True)
vasp.precfock = 'Fast'
vasp.add_keyword('hfscreen', 0.2)
vasp.algo = 'All'
vasp.npar = None
vasp.ldau = False
vasp.lwave = True
vasp.lcharg = True
vasp.ismear = 0
vasp.add_keyword('metagga', False)
vasp.add_keyword('ncore', 8)
return vasp
def ggau(vasp: Vasp, structure=None):
vasp.add_keyword('metagga', None)
vasp.add_keyword('lhfcalc', False)
vasp.algo = 'Normal'
vasp.ldau = True
return vasp
def no_hse06(vasp: Vasp, structure=None):
vasp.add_keyword('lhfcalc', False)
vasp.algo = 'Normal'
vasp.ldau = True
return vasp