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 set_gamma(vasp: Vasp, structure=None):
x = 1
y = 1
z = 1
packing = 'Gamma'
vasp.kpoints = "Gamma_Mesh\n0\n{}\n{} {} {}".format(packing, x, y, z)
vasp.ismear = 0
vasp.add_keyword('kpar', 1)
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 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 set_kpoints_auto_20(vasp: Vasp, structure=None):
x = 20
packing = 'Auto'
vasp.kpoints = "Automatic\n0\n{}\n{}".format(packing, x)
kpoint_str = vasp.kpoints.split('\n')[3]
kpoints = [int(x) for x in kpoint_str.split()]
if len(kpoints) > 1:
num_kpoints = kpoints[0] * kpoints[1] * kpoints[2]
else:
density = kpoints[0]
num_kpoints = math.ceil(
density / np.linalg.norm(structure.cell[:, 0])) * math.ceil(
density / np.linalg.norm(structure.cell[:, 1])) * math.ceil(
density / np.linalg.norm(structure.cell[:, 2]))
if num_kpoints < 4:
vasp.ismear = 0
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 tetrahedron(vasp: Vasp, structure=None):
vasp.ismear = -5
return vasp
def set_nkred_221(vasp: Vasp, structure=None):
vasp.add_keyword('nkredx', 2)
vasp.add_keyword('nkredy', 2)
vasp.add_keyword('kpar', 1)
vasp.ismear = 0
return vasp
def set_nkred_333(vasp: Vasp, structure=None):
vasp.add_keyword('nkred', 3)
vasp.add_keyword('kpar', 1)
vasp.ismear = 0
return vasp
def set_nkred_222(vasp: Vasp, structure=None):
vasp.add_keyword('nkred', 2)
vasp.ismear = 0
vasp.add_keyword('kpar', 1)
return vasp
def set_ismear_1(vasp: Vasp, structure=None):
vasp.ismear = 1
return vasp