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 scan(vasp: Vasp, structure=None):
vasp.add_keyword('metagga', 'SCAN')
vasp.add_keyword('lhfcalc', False)
vasp.algo = 'Normal'
vasp.ldau = False
no_U(vasp, structure)
return vasp
def set_algo_normal(vasp: Vasp, structure=None):
'''
:param vasp: Vasp
:param structure:
:return:
'''
vasp.algo = "Normal"
return vasp
def set_algo_normal_optimal_converge(vasp: Vasp, structure=None):
'''
:param vasp: Vasp
:param structure:
:return:
'''
vasp.algo = "Normal"
vasp.add_keyword('nsim', 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_dos(vasp: Vasp, structure=None):
vasp.algo = 'None'
return vasp
def ggau(vasp: Vasp, structure=None):
vasp.add_keyword('metagga', None)
vasp.add_keyword('lhfcalc', False)
vasp.algo = 'Normal'
vasp.ldau = True
return vasp
def no_hse06(vasp: Vasp, structure=None):
vasp.add_keyword('lhfcalc', False)
vasp.algo = 'Normal'
vasp.ldau = True
return vasp
def set_algo_damp025(vasp: Vasp, structure=None):
vasp.algo = "Damped"
vasp.add_keyword('time', 0.25)
return vasp
def set_algo_conj(vasp: Vasp, structure=None):
vasp.algo = "Conjugate"
return vasp
def set_algo_fast(vasp: Vasp, structure=None):
vasp.add_keyword('nsim', 8)
vasp.algo = "Fast"
return vasp
def set_algo_all(vasp: Vasp, structure=None):
vasp.algo = "All"
return vasp