def no_relax(vasp: Vasp, structure=None):
vasp.ibrion = 3
vasp.potim = 0
vasp.nelmin = 5
vasp.nsw = 5000
vasp.nelm = 200
vasp.ediff = 1e-5
vasp.ediffg = 1e-4
vasp.add_keyword('lmaxmix', None)
vasp.add_keyword('iopt', 0)
return vasp
def single_point(vasp: Vasp, structure=None):
vasp.istart = 1
vasp.icharg = 1
vasp.ibrion = 3
vasp.potim = 0
vasp.nelmin = 3
vasp.nsw = 5000
vasp.nelm = 30
vasp.ediff = 1e-5
vasp.ediffg = 1e-5
vasp.add_keyword('lmaxmix', None)
vasp.add_keyword('iopt', 0)
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 full_converge(vasp: Vasp, structure=None):
# Start
vasp.istart = 1
vasp.icharg = 1
# Electronic
vasp.prec = "Accurate"
vasp.nelm = 200
vasp.ediff = 1e-6
vasp.nelmdl = 0
# Ionic
vasp.nsw = 5000
vasp.ediffg = -0.02
# Output
vasp.lwave = True
vasp.lcharg = True
return vasp
def get_eigen(vasp: Vasp, structure=None):
# Start
vasp.istart = 1
vasp.icharg = 1
# Electronic
vasp.prec = "Accurate"
vasp.nelm = 200
vasp.ediff = 1e-5
vasp.nelmdl = 0
# Ionic
vasp.nsw = 5000
vasp.ediffg = -0.05
# Output
vasp.lwave = True
vasp.lcharg = True
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 rough_converge(vasp: Vasp, structure=None):
# Start
vasp.istart = 0
vasp.icharg = 2
# Electronic
vasp.prec = "Accurate"
vasp.nelm = 60
vasp.nelmin = 8
vasp.ediff = 5e-4
vasp.nelmdl = -15
# Ionic
vasp.nsw = 5000
vasp.ediffg = -0.1
# Output
vasp.lwave = False
vasp.lcharg = False
return vasp
def awful_converge(vasp: Vasp, structure=None):
# Start
vasp.istart = 0
vasp.icharg = 2
# Electronic
vasp.prec = "Normal"
vasp.nelm = 60
vasp.nelmin = 12
vasp.ediff = 1e-4
vasp.nelmdl = -15
# Ionic
vasp.nsw = 5000
vasp.ediffg = -0.5
# Output
vasp.lwave = False
vasp.lcharg = False
return vasp
def bulk_standard(vasp: Vasp, structure):
# Electronic
vasp.add_keyword('GGA', 'PS')
vasp.ismear = -5
vasp.prec = "Accurate"
vasp.nelm = 60
vasp.ediff = 1e-5
vasp.nelmdl = 0
# Ionic
vasp.nsw = 5000
vasp.ediffg = -0.02
# Output
vasp.lwave = True
vasp.lcharg = True
#TODO: Get these automatically
x=2; y=2 ; z=2
packing = 'Gamma'
vasp.kpoints = "Gamma_Mesh\n0\n{}\n{} {} {}".format(packing, x, y, z)
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
def set_nelm_200(vasp: Vasp, structure=None):
vasp.nelm = 200
return vasp
def set_nelm_9999(vasp: Vasp, structure=None):
vasp.nelm = 9999
return vasp