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_ncore_auto(vasp: Vasp, structure=None):
vasp.npar = None
try:
vasp.add_keyword('ncore', int(os.environ['PBS_NUM_PPN']))
except:
vasp.add_keyword('ncore', int(os.environ['SLURM_CPUS_ON_NODE']))
return vasp
def set_kpar_auto(vasp: Vasp, structure=None):
try:
nodes = int(os.environ['PBS_NUM_NODES'])
procs = int(os.environ['PBS_NP'])
except:
nodes = int(os.environ['SLURM_JOB_NUM_NODES'])
procs = int(os.environ['SLURM_NTASKS'])
atoms = len(structure)
if procs / atoms > 1:
kpar = math.ceil(procs / atoms) * 2
print(vasp.kpoints)
print(vasp.kpoints)
print(vasp.kpoints)
print(vasp.kpoints)
print(vasp.kpoints)
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]))
while kpar > 1:
if num_kpoints % kpar == 0 and nodes % kpar == 0:
vasp.add_keyword('kpar', kpar)
vasp.npar = int(nodes / kpar)
return vasp
else:
kpar = kpar - 1
vasp.add_keyword('kpar', 1)
vasp.npar = int(nodes)
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_ncore_12(vasp: Vasp, structure=None):
vasp.npar = None
vasp.add_keyword('ncore', 12)
return vasp
def set_npar_1(vasp: Vasp, structure=None):
vasp.npar = 1
return vasp
def set_npar_2(vasp: Vasp, structure=None):
vasp.npar = 2
return vasp