def vibrations_disp(vasp: Vasp, structure: Structure):
vasp.ibrion = 5
vasp.istart = 1
vasp.icharg = 1
vasp.nelmin = 3
vasp.nsw = 1
vasp.potim = 0.015
vasp.ediff = 1e-8
vasp.add_keyword('iopt', 0)
return vasp
def single_point_hse(vasp: Vasp, structure=None):
vasp.istart = 1
vasp.icharg = 1
vasp.ibrion = -1
vasp.nelmin = 3
vasp.nsw = 0
vasp.potim = 0
vasp.ediff = 1e-5
vasp.ismear = -5
vasp.algo = 'Damped'
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 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 dont_continue(vasp: Vasp, structure: Structure):
vasp.istart = 0
vasp.icharg = 2
return vasp