def load_default_vasp(vasp: Vasp, structure=None):
vasp.has_nlep = False
vasp.maxiter = 100
if not vasp.kpoints:
if structure == None:
vasp.kpoints = "\n0\nAuto\n14"
else:
kpoints_density = 4000
vasp.kpoints = pylada.gen_kpts(structure, kpoints_density)
vasp.program = '$VASP_PYLADA' # default vasp program
try:
vasp.npar = int(os.environ['PBS_NUM_NODES'])
except:
vasp.npar = int(os.environ['SLURM_JOB_NUM_NODES'])
vasp.prec = "accurate"
vasp.ediff = 1.0e-6 # total, not per atom
vasp.ediffg = -0.02
vasp.addgrid = True
vasp.ismear = 0
vasp.sigma = 0.01
vasp.lwave = True
vasp.lcharg = True
vasp.lmaxmix = 4
vasp.convergence = 1.0e-5
vasp.algo = "Normal"
vasp.lorbit = 11
vasp.nsw = 5000
return (vasp)
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 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_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 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