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