def set_nospin(vasp: Vasp, structure=None): ''' :param vasp: Vasp :param structure: :return: ''' vasp.ispin = 1 return vasp
def get_eigen_nospin(vasp: Vasp, structure=None): # Start vasp.istart = 0 vasp.icharg = 2 vasp.ispin = 1 # Electronic vasp.prec = "Accurate" vasp.nelm = 200 vasp.ediff = 5e-4 vasp.nelmdl = -15 # Ionic vasp.nsw = 5 vasp.ediffg = -1 # Output vasp.lwave = True vasp.lcharg = True return vasp
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