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