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