def band_path(line_density):
"""
for band calculation
"""
poscar = Poscar.from_file('POSCAR', check_for_POTCAR=False)
highsymmkp = MyHighSymmKpath(poscar.structure)
kpts = highsymmkp.get_kpoints(line_density)
args = {'comment': "Kpoints for band calc",
'kpts': kpts[0],
'num_kpts': len(kpts[0]),
'labels': kpts[1],
'style': 'Reciprocal',
'kpts_weights': [1]*len(kpts[0])}
kpoints = Kpoints(**args)
kpoints.write_file('KPOINTS_band')
def vasp_converge_files(structure,
input_dir=None,
incar_settings=None,
config=None):
"""
Generates input files for single-shot GGA convergence test calculations.
Automatically sets ISMEAR (in INCAR) to 2 (if metallic) or 0 if not.
Recommended to use with vaspup2.0
Args:
structure (Structure object):
Structure to create input files for
input_dir (str):
Folder in which to create 'input' folder with VASP input files
(default: None)
incar_settings (dict):
Dictionary of user INCAR settings (AEXX, NCORE etc.) to override default settings.
Highly recommended to look at output INCARs or DefectsWithTheBoys.vasp_input
source code, to see what the default INCAR settings are.
(default: None)
config (str):
CONFIG file string. If provided, will also write the CONFIG file to each 'input' directory
(default: None)
"""
# Variable parameters first
vaspconvergeincardict = {
'# May need to change ISMEAR, NCORE, KPAR, AEXX, ENCUT, NUPDOWN, ISPIN':
'variable parameters',
'NUPDOWN':
"0 # But could be 1 etc. if ya think we got a bit of magnetic shit going down",
'NCORE': 12,
'#KPAR': 1,
'ENCUT': 450,
'ISMEAR': "0 # Change to 2 for Metals",
'ISPIN': 2,
'ICORELEVEL': 0,
'GGA': 'PS',
'ALGO': 'Normal',
'ADDGRID': True,
'EDIFF': 1e-07,
'EDIFFG': -0.01,
'IBRION': -1,
'ICHARG': 1,
'ISIF': 3,
'LASPH': True,
'LORBIT': 11,
'LREAL': False,
'LVHAR': True,
'LWAVE': True,
'NEDOS': 2000,
'NELM': 100,
'NSW': 0,
'PREC': 'Accurate',
'SIGMA': 0.2
}
if all(is_metal(element) for element in structure.composition.elements):
vaspconvergeincardict['ISMEAR'] = 2 # If metals only
else:
vaspconvergeincardict['ISMEAR'] = 0 # Gaussian smearing otherwise
if incar_settings:
vaspconvergeincardict.update(incar_settings)
# Directory
vaspconvergeinputdir = input_dir + "/input/" if input_dir else 'VASP_Files/input/'
if not os.path.exists(vaspconvergeinputdir):
os.makedirs(vaspconvergeinputdir)
vasppotcardict = {
'POTCAR': {
'Ac': 'Ac',
'Ag': 'Ag',
'Al': 'Al',
'Ar': 'Ar',
'As': 'As',
'Au': 'Au',
'B': 'B',
'Ba': 'Ba_sv',
'Be': 'Be_sv',
'Bi': 'Bi',
'Br': 'Br',
'C': 'C',
'Ca': 'Ca_sv',
'Cd': 'Cd',
'Ce': 'Ce',
'Cl': 'Cl',
'Co': 'Co',
'Cr': 'Cr_pv',
'Cs': 'Cs_sv',
'Cu': 'Cu_pv',
'Dy': 'Dy_3',
'Er': 'Er_3',
'Eu': 'Eu',
'F': 'F',
'Fe': 'Fe_pv',
'Ga': 'Ga_d',
'Gd': 'Gd',
'Ge': 'Ge_d',
'H': 'H',
'He': 'He',
'Hf': 'Hf_pv',
'Hg': 'Hg',
'Ho': 'Ho_3',
'I': 'I',
'In': 'In_d',
'Ir': 'Ir',
'K': 'K_sv',
'Kr': 'Kr',
'La': 'La',
'Li': 'Li_sv',
'Lu': 'Lu_3',
'Mg': 'Mg_pv',
'Mn': 'Mn_pv',
'Mo': 'Mo_pv',
'N': 'N',
'Na': 'Na_pv',
'Nb': 'Nb_pv',
'Nd': 'Nd_3',
'Ne': 'Ne',
'Ni': 'Ni_pv',
'Np': 'Np',
'O': 'O',
'Os': 'Os_pv',
'P': 'P',
'Pa': 'Pa',
'Pb': 'Pb_d',
'Pd': 'Pd',
'Pm': 'Pm_3',
'Pr': 'Pr_3',
'Pt': 'Pt',
'Pu': 'Pu',
'Rb': 'Rb_sv',
'Re': 'Re_pv',
'Rh': 'Rh_pv',
'Ru': 'Ru_pv',
'S': 'S',
'Sb': 'Sb',
'Sc': 'Sc_sv',
'Se': 'Se',
'Si': 'Si',
'Sm': 'Sm_3',
'Sn': 'Sn_d',
'Sr': 'Sr_sv',
'Ta': 'Ta_pv',
'Tb': 'Tb_3',
'Tc': 'Tc_pv',
'Te': 'Te',
'Th': 'Th',
'Ti': 'Ti_pv',
'Tl': 'Tl_d',
'Tm': 'Tm_3',
'U': 'U',
'V': 'V_pv',
'W': 'W_pv',
'Xe': 'Xe',
'Y': 'Y_sv',
'Yb': 'Yb_2',
'Zn': 'Zn',
'Zr': 'Zr_sv'
}
}
vaspconvergekpts = Kpoints().from_dict({
'comment': 'Kpoints from vasp_gam_files',
'generation_style': 'Gamma'
})
vaspconvergeincar = Incar.from_dict(vaspconvergeincardict)
vaspconvergeinput = DictSet(structure, config_dict=vasppotcardict)
vaspconvergeinput.potcar.write_file(vaspconvergeinputdir + 'POTCAR')
vaspconvergeposcar = Poscar(structure)
vaspconvergeposcar.write_file(vaspconvergeinputdir + 'POSCAR')
with zopen(vaspconvergeinputdir + 'INCAR', "wt") as f:
f.write(vaspconvergeincar.get_string())
vaspconvergekpts.write_file(vaspconvergeinputdir + 'KPOINTS')
# generate CONFIG file
if config:
with open(vaspconvergeinputdir + 'CONFIG', 'w+') as config_file:
config_file.write(config)
with open(vaspconvergeinputdir + 'CONFIG', 'a') as config_file:
config_file.write(f"""\nname="{input_dir[13:]}" # input_dir""")
def vasp_gam_files(single_defect_dict, input_dir=None, incar_settings=None):
"""
Generates input files for VASP Gamma-point-only rough relaxation (before more expensive vasp_std relaxation)
Args:
single_defect_dict (dict):
Single defect-dictionary from prepare_vasp_defect_inputs()
output dictionary of defect calculations (see example notebook)
input_dir (str):
Folder in which to create vasp_gam calculation inputs folder
(Recommended to set as the key of the prepare_vasp_defect_inputs()
output directory)
(default: None)
incar_settings (dict):
Dictionary of user INCAR settings (AEXX, NCORE etc.) to override default settings.
Highly recommended to look at output INCARs or DefectsWithTheBoys.vasp_input
source code, to see what the default INCAR settings are.
(default: None)
"""
supercell = single_defect_dict['Defect Structure']
NELECT = single_defect_dict['NELECT']
POSCAR_Comment = single_defect_dict[
'POSCAR Comment'] if single_defect_dict['POSCAR Comment'] else None
# Variable parameters first
vaspgamincardict = {
'# May need to change NELECT, IBRION, NCORE, KPAR, AEXX, ENCUT, NUPDOWN, ISPIN, POTIM':
'variable parameters',
'NELECT':
NELECT,
'IBRION':
'2 # vasp_gam cheap enough, this is more reliable',
'NUPDOWN':
f"{NELECT % 2:.0f} # But could be {NELECT % 2 + 2:.0f} if ya think we got a bit of crazy ferromagnetic shit going down",
'NCORE':
12,
'#KPAR':
'One pal, only one k-point yeh',
'AEXX':
0.25,
'ENCUT':
450,
'POTIM':
0.2,
'ISPIN':
2,
'ICORELEVEL':
0,
'LSUBROT':
True,
'ALGO':
'All',
'ADDGRID':
True,
'EDIFF':
1e-06,
'EDIFFG':
-0.005,
'HFSCREEN':
0.2,
'ICHARG':
1,
'ISIF':
2,
'ISYM':
0,
'ISMEAR':
0,
'LASPH':
True,
'LHFCALC':
True,
'LORBIT':
11,
'LREAL':
False,
'LVHAR':
True,
'LWAVE':
True,
'NEDOS':
2000,
'NELM':
100,
'NSW':
300,
'PREC':
'Accurate',
'PRECFOCK':
'Fast',
'SIGMA':
0.05
}
if incar_settings:
vaspgamincardict.update(incar_settings)
# Directory
vaspgaminputdir = input_dir + "/vasp_gam/" if input_dir else 'VASP_Files/vasp_gam/'
if not os.path.exists(vaspgaminputdir):
os.makedirs(vaspgaminputdir)
vasppotcardict = {
'POTCAR': {
'Ac': 'Ac',
'Ag': 'Ag',
'Al': 'Al',
'Ar': 'Ar',
'As': 'As',
'Au': 'Au',
'B': 'B',
'Ba': 'Ba_sv',
'Be': 'Be_sv',
'Bi': 'Bi',
'Br': 'Br',
'C': 'C',
'Ca': 'Ca_sv',
'Cd': 'Cd',
'Ce': 'Ce',
'Cl': 'Cl',
'Co': 'Co',
'Cr': 'Cr_pv',
'Cs': 'Cs_sv',
'Cu': 'Cu_pv',
'Dy': 'Dy_3',
'Er': 'Er_3',
'Eu': 'Eu',
'F': 'F',
'Fe': 'Fe_pv',
'Ga': 'Ga_d',
'Gd': 'Gd',
'Ge': 'Ge_d',
'H': 'H',
'He': 'He',
'Hf': 'Hf_pv',
'Hg': 'Hg',
'Ho': 'Ho_3',
'I': 'I',
'In': 'In_d',
'Ir': 'Ir',
'K': 'K_sv',
'Kr': 'Kr',
'La': 'La',
'Li': 'Li_sv',
'Lu': 'Lu_3',
'Mg': 'Mg_pv',
'Mn': 'Mn_pv',
'Mo': 'Mo_pv',
'N': 'N',
'Na': 'Na_pv',
'Nb': 'Nb_pv',
'Nd': 'Nd_3',
'Ne': 'Ne',
'Ni': 'Ni_pv',
'Np': 'Np',
'O': 'O',
'Os': 'Os_pv',
'P': 'P',
'Pa': 'Pa',
'Pb': 'Pb_d',
'Pd': 'Pd',
'Pm': 'Pm_3',
'Pr': 'Pr_3',
'Pt': 'Pt',
'Pu': 'Pu',
'Rb': 'Rb_sv',
'Re': 'Re_pv',
'Rh': 'Rh_pv',
'Ru': 'Ru_pv',
'S': 'S',
'Sb': 'Sb',
'Sc': 'Sc_sv',
'Se': 'Se',
'Si': 'Si',
'Sm': 'Sm_3',
'Sn': 'Sn_d',
'Sr': 'Sr_sv',
'Ta': 'Ta_pv',
'Tb': 'Tb_3',
'Tc': 'Tc_pv',
'Te': 'Te',
'Th': 'Th',
'Ti': 'Ti_pv',
'Tl': 'Tl_d',
'Tm': 'Tm_3',
'U': 'U',
'V': 'V_pv',
'W': 'W_pv',
'Xe': 'Xe',
'Y': 'Y_sv',
'Yb': 'Yb_2',
'Zn': 'Zn',
'Zr': 'Zr_sv'
}
}
vaspgamkpts = Kpoints().from_dict({
'comment': 'Kpoints from DefectsWithTheBoys.vasp_gam_files',
'generation_style': 'Gamma'
})
vaspgamincar = Incar.from_dict(vaspgamincardict)
vaspgaminput = DictSet(supercell, config_dict=vasppotcardict)
vaspgamposcar = vaspgaminput.poscar
vaspgaminput.potcar.write_file(vaspgaminputdir + 'POTCAR')
if POSCAR_Comment:
vaspgamposcar.comment = POSCAR_Comment
vaspgamposcar.write_file(vaspgaminputdir + 'POSCAR')
with zopen(vaspgaminputdir + 'INCAR', "wt") as f:
f.write(vaspgamincar.get_string())
vaspgamkpts.write_file(vaspgaminputdir + 'KPOINTS')
