def cell_relax(vasp: Vasp, structure=None): vasp.isif = 3 vasp.ibrion = 1 vasp.potim = 0.4 vasp.ediffg = -0.005 vasp.add_keyword('iopt', 0) return vasp
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 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(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
def set_isif_7(vasp: Vasp, structure=None): vasp.ediffg = 1e-4 vasp.isif = 7 return vasp
def set_ediffg_1e6(vasp: Vasp, structure=None): vasp.ediffg = 1e6 return vasp
def set_ediffg_03(vasp: Vasp, structure=None): vasp.ediffg = -0.03 return vasp
def set_low_ediffg(vasp: Vasp, structure=None): vasp.ediffg = -0.05 return vasp