def mnte_standard(vasp: Vasp, structure):
# Electronic
vasp.add_keyword('METAGGA', 'SCAN')
vasp.ismear = -5
vasp.prec = "Accurate"
vasp.nelm = 200
vasp.ediff = 1e-5
vasp.nelmdl = 0
vasp.add_keyword('KPAR', 2)
vasp.ispin = 2
vasp.encut=800
# Ionic
vasp.nsw = 5000
vasp.ediffg = -0.02
# Output
vasp.lwave = True
vasp.lcharg = True
#TODO: Get these automatically
x=22 ; y='' ; z=''
packing = 'Auto'
vasp.kpoints = "Automatic\n0\n{}\n{} {} {}".format(packing, x, y, z)
return vasp
def set_900(vasp: Vasp, structure=None):
vasp.encut = 900
return vasp
def set_850(vasp: Vasp, structure=None):
vasp.encut = 850
return vasp
def set_encut(vasp: Vasp, structure=None):
vasp.encut = encut
return vasp
def set_encut(vasp: Vasp, structure=None):
vasp.encut = encut
vasp.ediff = convergence_value / 1000
return vasp