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