Coverage for /builds/ase/ase/ase/calculators/vasp/create_input.py: 70.60%

1# fmt: off 

2 

3# Copyright (C) 2008 CSC - Scientific Computing Ltd. 

4"""This module defines an ASE interface to VASP. 

5 

6Developed on the basis of modules by Jussi Enkovaara and John 

7Kitchin. The path of the directory containing the pseudopotential 

8directories (potpaw,potpaw_GGA, potpaw_PBE, ...) should be set 

9by the environmental flag $VASP_PP_PATH. 

10 

11The user should also set the environmental flag $VASP_SCRIPT pointing 

12to a python script looking something like:: 

13 

14 import os 

15 exitcode = os.system('vasp') 

16 

17Alternatively, user can set the environmental flag $VASP_COMMAND pointing 

18to the command use the launch vasp e.g. 'vasp' or 'mpirun -n 16 vasp' 

19 

20http://cms.mpi.univie.ac.at/vasp/ 

21""" 

22 

23import os 

24import shutil 

25import warnings 

26from os.path import isfile, islink, join 

27from typing import List, Sequence, TextIO, Tuple, Union 

28 

29import numpy as np 

30 

31import ase 

32from ase import Atoms 

33from ase.calculators.calculator import kpts2ndarray 

34from ase.calculators.vasp.setups import get_default_setups 

35from ase.config import cfg 

36from ase.io.vasp_parsers.incar_writer import write_incar 

37 

38FLOAT_FORMAT = '5.6f' 

39EXP_FORMAT = '5.2e' 

40 

41 

42def check_ichain(ichain, ediffg, iopt): 

43 ichain_dct = {} 

44 if ichain > 0: 

45 ichain_dct['ibrion'] = 3 

46 ichain_dct['potim'] = 0.0 

47 if iopt is None: 

48 warnings.warn( 

49 'WARNING: optimization is set to LFBGS (IOPT = 1)') 

50 ichain_dct['iopt'] = 1 

51 if ediffg is None or float(ediffg > 0.0): 

52 raise RuntimeError('Please set EDIFFG < 0') 

53 return ichain_dct 

54 

55 

56def set_magmom(ispin, spinpol, atoms, magmom_input, sorting): 

57 """Helps to set the magmom tag in the INCAR file with correct formatting""" 

58 magmom_dct = {} 

59 if magmom_input is not None: 

60 if len(magmom_input) != len(atoms): 

61 msg = ('Expected length of magmom tag to be' 

62 ' {}, i.e. 1 value per atom, but got {}').format( 

63 len(atoms), len(magmom_input)) 

64 raise ValueError(msg) 

65 

66 # Check if user remembered to specify ispin 

67 # note: we do not overwrite ispin if ispin=1 

68 if not ispin: 

69 spinpol = True 

70 # note that ispin is an int key, but for the INCAR it does not 

71 # matter 

72 magmom_dct['ispin'] = 2 

73 magmom = np.array(magmom_input) 

74 magmom = magmom[sorting] 

75 elif (spinpol and atoms.get_initial_magnetic_moments().any()): 

76 # We don't want to write magmoms if they are all 0. 

77 # but we could still be doing a spinpol calculation 

78 if not ispin: 

79 magmom_dct['ispin'] = 2 

80 # Write out initial magnetic moments 

81 magmom = atoms.get_initial_magnetic_moments()[sorting] 

82 # unpack magmom array if three components specified 

83 if magmom.ndim > 1: 

84 magmom = [item for sublist in magmom for item in sublist] 

85 else: 

86 return spinpol, {} 

87 # Compactify the magmom list to symbol order 

88 lst = [[1, magmom[0]]] 

89 for n in range(1, len(magmom)): 

90 if magmom[n] == magmom[n - 1]: 

91 lst[-1][0] += 1 

92 else: 

93 lst.append([1, magmom[n]]) 

94 line = ' '.join(['{:d}*{:.4f}'.format(mom[0], mom[1]) 

95 for mom in lst]) 

96 magmom_dct['magmom'] = line 

97 return spinpol, magmom_dct 

98 

99 

100def set_ldau(ldau_param, luj_params, symbol_count): 

101 """Helps to set the ldau tag in the INCAR file with correct formatting""" 

102 ldau_dct = {} 

103 if ldau_param is None: 

104 ldau_dct['ldau'] = '.TRUE.' 

105 llist = [] 

106 ulist = [] 

107 jlist = [] 

108 for symbol in symbol_count: 

109 # default: No +U 

110 luj = luj_params.get( 

111 symbol[0], 

112 {'L': -1, 'U': 0.0, 'J': 0.0} 

113 ) 

114 llist.append(int(luj['L'])) 

115 ulist.append(f'{luj["U"]:{".3f"}}') 

116 jlist.append(f'{luj["J"]:{".3f"}}') 

117 ldau_dct['ldaul'] = llist 

118 ldau_dct['ldauu'] = ulist 

119 ldau_dct['ldauj'] = jlist 

120 return ldau_dct 

121 

122 

123def _calc_nelect_from_charge( 

124 nelect: Union[float, None], 

125 charge: Union[float, None], 

126 nelect_from_ppp: float, 

127) -> Union[float, None]: 

128 """Determine nelect resulting from a given charge if charge != 0.0. 

129 

130 If nelect is additionally given explicitly, then we need to determine it 

131 even for net charge of 0 to check for conflicts. 

132 

133 """ 

134 if charge is not None and charge != 0.0: 

135 nelect_from_charge = nelect_from_ppp - charge 

136 if nelect and nelect != nelect_from_charge: 

137 raise ValueError( 

138 'incompatible input parameters: ' 

139 f'nelect={nelect}, but charge={charge} ' 

140 f'(neutral nelect is {nelect_from_ppp})' 

141 ) 

142 return nelect_from_charge 

143 return nelect # NELECT explicitly given in INCAR (`None` if not given) 

144 

145 

146def get_pp_setup(setup) -> Tuple[dict, Sequence[int]]: 

147 """ 

148 Get the pseudopotential mapping based on the "setpus" input. 

149 

150 Parameters 

151 ---------- 

152 setup : [str, dict] 

153 The setup to use for the calculation. This can be a string 

154 shortcut, or a dict of atom identities and suffixes. 

155 In the dict version it is also possible to select a base setup 

156 e.g.: {'base': 'minimal', 'Ca': '_sv', 2: 'O_s'} 

157 If the key is an integer, this means an atom index. 

158 For the string version, 'minimal', 'recommended' and 'GW' are 

159 available. The default is 'minimal 

160 

161 Returns 

162 ------- 

163 setups : dict 

164 The setup dictionary, with atom indices as keys and suffixes 

165 as values. 

166 special_setups : list 

167 A list of atom indices that have a special setup. 

168 """ 

169 special_setups = [] 

170 

171 # Avoid mutating the module dictionary, so we use a copy instead 

172 # Note, it is a nested dict, so a regular copy is not enough 

173 setups_defaults = get_default_setups() 

174 

175 # Default to minimal basis 

176 if setup is None: 

177 setup = {'base': 'minimal'} 

178 

179 # String shortcuts are initialised to dict form 

180 elif isinstance(setup, str): 

181 if setup.lower() in setups_defaults.keys(): 

182 setup = {'base': setup} 

183 

184 # Dict form is then queried to add defaults from setups.py. 

185 if 'base' in setup: 

186 setups = setups_defaults[setup['base'].lower()] 

187 else: 

188 setups = {} 

189 

190 # Override defaults with user-defined setups 

191 if setup is not None: 

192 setups.update(setup) 

193 

194 for m in setups: 

195 try: 

196 special_setups.append(int(m)) 

197 except ValueError: 

198 pass 

199 return setups, special_setups 

200 

201 

202def format_kpoints(kpts, atoms, reciprocal=False, gamma=False): 

203 tokens = [] 

204 append = tokens.append 

205 

206 append('KPOINTS created by Atomic Simulation Environment\n') 

207 

208 if isinstance(kpts, dict): 

209 kpts = kpts2ndarray(kpts, atoms=atoms) 

210 reciprocal = True 

211 

212 shape = np.array(kpts).shape 

213 

214 # Wrap scalar in list if necessary 

215 if shape == (): 

216 kpts = [kpts] 

217 shape = (1, ) 

218 

219 if len(shape) == 1: 

220 append('0\n') 

221 if shape == (1, ): 

222 append('Auto\n') 

223 elif gamma: 

224 append('Gamma\n') 

225 else: 

226 append('Monkhorst-Pack\n') 

227 append(' '.join(f'{kpt:d}' for kpt in kpts)) 

228 append('\n0 0 0\n') 

229 elif len(shape) == 2: 

230 append('%i \n' % (len(kpts))) 

231 if reciprocal: 

232 append('Reciprocal\n') 

233 else: 

234 append('Cartesian\n') 

235 for n in range(len(kpts)): 

236 [append('%f ' % kpt) for kpt in kpts[n]] 

237 if shape[1] == 4: 

238 append('\n') 

239 elif shape[1] == 3: 

240 append('1.0 \n') 

241 return ''.join(tokens) 

242 

243 

244# Parameters that can be set in INCAR. The values which are None 

245# are not written and default parameters of VASP are used for them. 

246 

247float_keys = [ 

248 'aexx', # Fraction of exact/DFT exchange 

249 'aggac', # Fraction of gradient correction to correlation 

250 'aggax', # Fraction of gradient correction to exchange 

251 'aldac', # Fraction of LDA correlation energy 

252 'amin', # 

253 'amix', # 

254 'amix_mag', # 

255 'bmix', # tags for mixing 

256 'bmix_mag', # 

257 'cshift', # Complex shift for dielectric tensor calculation (LOPTICS) 

258 'deper', # relative stopping criterion for optimization of eigenvalue 

259 'ebreak', # absolute stopping criterion for optimization of eigenvalues 

260 # (EDIFF/N-BANDS/4) 

261 'efield', # applied electrostatic field 

262 'emax', # energy-range for DOSCAR file 

263 'emin', # 

264 'enaug', # Density cutoff 

265 'encut', # Planewave cutoff 

266 'encutgw', # energy cutoff for response function 

267 'encutfock', # FFT grid in the HF related routines 

268 'hfscreen', # attribute to change from PBE0 to HSE 

269 'kspacing', # determines the number of k-points if the KPOINTS 

270 # file is not present. KSPACING is the smallest 

271 # allowed spacing between k-points in units of 

272 # $\AA$^{-1}$. 

273 'potim', # time-step for ion-motion (fs) 

274 'nelect', # total number of electrons 

275 'param1', # Exchange parameter 

276 'param2', # Exchange parameter 

277 'pomass', # mass of ions in am 

278 'pstress', # add this stress to the stress tensor, and energy E = V * 

279 # pstress 

280 'sigma', # broadening in eV 

281 'smass', # Nose mass-parameter (am) 

282 'spring', # spring constant for NEB 

283 'time', # special control tag 

284 'weimin', # maximum weight for a band to be considered empty 

285 'zab_vdw', # vdW-DF parameter 

286 'zval', # ionic valence 

287 # The next keywords pertain to the VTST add-ons from Graeme Henkelman's 

288 # group at UT Austin 

289 'jacobian', # Weight of lattice to atomic motion 

290 'ddr', # (DdR) dimer separation 

291 'drotmax', # (DRotMax) number of rotation steps per translation step 

292 'dfnmin', # (DFNMin) rotational force below which dimer is not rotated 

293 'dfnmax', # (DFNMax) rotational force below which dimer rotation stops 

294 'sltol', # convergence ratio for minimum eigenvalue 

295 'sdr', # finite difference for setting up Lanczos matrix and step 

296 # size when translating 

297 'maxmove', # Max step for translation for IOPT > 0 

298 'invcurv', # Initial curvature for LBFGS (IOPT = 1) 

299 'timestep', # Dynamical timestep for IOPT = 3 and IOPT = 7 

300 'sdalpha', # Ratio between force and step size for IOPT = 4 

301 # The next keywords pertain to IOPT = 7 (i.e. FIRE) 

302 'ftimemax', # Max time step 

303 'ftimedec', # Factor to dec. dt 

304 'ftimeinc', # Factor to inc. dt 

305 'falpha', # Parameter for velocity damping 

306 'falphadec', # Factor to dec. alpha 

307 'clz', # electron count for core level shift 

308 'vdw_radius', # Cutoff radius for Grimme's DFT-D2 and DFT-D3 and 

309 # Tkatchenko and Scheffler's DFT-TS dispersion corrections 

310 'vdw_scaling', # Global scaling parameter for Grimme's DFT-D2 dispersion 

311 # correction 

312 'vdw_d', # Global damping parameter for Grimme's DFT-D2 and Tkatchenko 

313 # and Scheffler's DFT-TS dispersion corrections 

314 'vdw_cnradius', # Cutoff radius for calculating coordination number in 

315 # Grimme's DFT-D3 dispersion correction 

316 'vdw_s6', # Damping parameter for Grimme's DFT-D2 and DFT-D3 and 

317 # Tkatchenko and Scheffler's DFT-TS dispersion corrections 

318 'vdw_s8', # Damping parameter for Grimme's DFT-D3 dispersion correction 

319 'vdw_sr', # Scaling parameter for Grimme's DFT-D2 and DFT-D3 and 

320 # Tkatchenko and Scheffler's DFT-TS dispersion correction 

321 'vdw_a1', # Damping parameter for Grimme's DFT-D3 dispersion correction 

322 'vdw_a2', # Damping parameter for Grimme's DFT-D3 dispersion correction 

323 'eb_k', # solvent permitivity in Vaspsol 

324 'tau', # surface tension parameter in Vaspsol 

325 'langevin_gamma_l', # Friction for lattice degrees of freedom 

326 'pmass', # Mass for latice degrees of freedom 

327 'bparam', # B parameter for nonlocal VV10 vdW functional 

328 'cparam', # C parameter for nonlocal VV10 vdW functional 

329 'aldax', # Fraction of LDA exchange (for hybrid calculations) 

330 'tebeg', # 

331 'teend', # temperature during run 

332 'andersen_prob', # Probability of collision in Andersen thermostat 

333 'apaco', # Distance cutoff for pair correlation function calc. 

334 'auger_ecblo', # Undocumented parameter for Auger calculations 

335 'auger_edens', # Density of electrons in conduction band 

336 'auger_hdens', # Density of holes in valence band 

337 'auger_efermi', # Fixed Fermi level for Auger calculations 

338 'auger_evbhi', # Upper bound for valence band maximum 

339 'auger_ewidth', # Half-width of energy window function 

340 'auger_occ_fac_eeh', # Undocumented parameter for Auger calculations 

341 'auger_occ_fac_ehh', # Undocumented parameter for Auger calculations 

342 'auger_temp', # Temperature for Auger calculation 

343 'dq', # Finite difference displacement magnitude (NMR) 

344 'avgap', # Average gap (Model GW) 

345 'ch_sigma', # Broadening of the core electron absorption spectrum 

346 'bpotim', # Undocumented Bond-Boost parameter (GH patches) 

347 'qrr', # Undocumented Bond-Boost parameter (GH patches) 

348 'prr', # Undocumented Bond-Boost parameter (GH patches) 

349 'rcut', # Undocumented Bond-Boost parameter (GH patches) 

350 'dvmax', # Undocumented Bond-Boost parameter (GH patches) 

351 'bfgsinvcurv', # Initial curvature for BFGS (GH patches) 

352 'damping', # Damping parameter for LBFGS (GH patches) 

353 'efirst', # Energy of first NEB image (GH patches) 

354 'elast', # Energy of final NEB image (GH patches) 

355 'fmagval', # Force magnitude convergence criterion (GH patches) 

356 'cmbj', # Modified Becke-Johnson MetaGGA c-parameter 

357 'cmbja', # Modified Becke-Johnson MetaGGA alpha-parameter 

358 'cmbjb', # Modified Becke-Johnson MetaGGA beta-parameter 

359 'sigma_nc_k', # Width of ion gaussians (VASPsol) 

360 'sigma_k', # Width of dielectric cavidty (VASPsol) 

361 'nc_k', # Cavity turn-on density (VASPsol) 

362 'lambda_d_k', # Debye screening length (VASPsol) 

363 'ediffsol', # Tolerance for solvation convergence (VASPsol) 

364 'soltemp', # Solvent temperature for isol 2 in Vaspsol++ 

365 'a_k', # Smoothing length for FFT for isol 2 in Vaspsol++ 

366 'r_cav', # Offset for solute surface area for isol 2 in Vaspsol++ 

367 'epsilon_inf', # Bulk optical dielectric for isol 2 in Vaspsol++ 

368 'n_mol', # Solvent density for isol 2 in Vaspsol++ 

369 'p_mol', # Solvent dipole moment for isol 2 in Vaspsol++ 

370 'r_solv', # Solvent radius for isol 2 in Vaspsol++ 

371 'r_diel', # Dielectric radius for isol 2 in Vaspsol++ 

372 'r_b', # Bound charge smearing length for isol 2 in Vaspsol++ 

373 'c_molar', # Electrolyte concentration for isol 2 in Vaspsol++ 

374 'zion', # Electrolyte ion valency for isol 2 in Vaspsol++ 

375 'd_ion', # Packing diameter of electrolyte ions for isol 2 in Vaspsol++ 

376 'r_ion', # Ionic radius of electrolyte ions for isol 2 in Vaspsol++ 

377 'efermi_ref', # Potential vs vacuum for isol 2 in Vaspsol++ 

378 'capacitance_init', # Initial guess for isol 2 in Vaspsol++ 

379 'deg_threshold', # Degeneracy threshold 

380 'omegamin', # Minimum frequency for dense freq. grid 

381 'omegamax', # Maximum frequency for dense freq. grid 

382 'rtime', # Undocumented parameter 

383 'wplasma', # Undocumented parameter 

384 'wplasmai', # Undocumented parameter 

385 'dfield', # Undocumented parameter 

386 'omegatl', # Maximum frequency for coarse freq. grid 

387 'encutgwsoft', # Soft energy cutoff for response kernel 

388 'encutlf', # Undocumented parameter 

389 'scissor', # Scissor correction for GW/BSE calcs 

390 'dimer_dist', # Distance between dimer images 

391 'step_size', # Step size for finite difference in dimer calculation 

392 'step_max', # Maximum step size for dimer calculation 

393 'minrot', # Minimum rotation allowed in dimer calculation 

394 'dummy_mass', # Mass of dummy atom(s?) 

395 'shaketol', # Tolerance for SHAKE algorithm 

396 'shaketolsoft', # Soft tolerance for SHAKE algorithm 

397 'shakesca', # Scaling of each step taken in SHAKE algorithm 

398 'hills_stride', # Undocumented metadynamics parameter 

399 'hills_h', # Height (in eV) of gaussian bias for metadynamics 

400 'hills_w', # Width of gaussian bias for metadynamics 

401 'hills_k', # Force constant coupling dummy&real for metadynamics 

402 'hills_m', # Mass of dummy particle for use in metadynamics 

403 'hills_temperature', # Temp. of dummy particle for metadynamics 

404 'hills_andersen_prob', # Probability of thermostat coll. for metadynamics 

405 'hills_sqq', # Nose-hoover particle mass for metadynamics 

406 'dvvdelta0', # Undocumented parameter 

407 'dvvvnorm0', # Undocumented parameter 

408 'dvvminpotim', # Undocumented parameter 

409 'dvvmaxpotim', # Undocumented parameter 

410 'enchg', # Undocumented charge fitting parameter 

411 'tau0', # Undocumented charge fitting parameter 

412 'encut4o', # Cutoff energy for 4-center integrals (HF) 

413 'param3', # Undocumented HF parameter 

414 'model_eps0', # Undocumented HF parameter 

415 'model_alpha', # Undocumented HF parameter 

416 'qmaxfockae', # Undocumented HF parameter 

417 'hfscreenc', # Range-separated screening length for correlations 

418 'hfrcut', # Cutoff radius for HF potential kernel 

419 'encutae', # Undocumented parameter for all-electron density calc. 

420 'encutsubrotscf', # Undocumented subspace rotation SCF parameter 

421 'enini', # Cutoff energy for wavefunctions (?) 

422 'wc', # Undocumented mixing parameter 

423 'enmax', # Cutoff energy for wavefunctions (?) 

424 'scalee', # Undocumented parameter 

425 'eref', # Reference energy 

426 'epsilon', # Dielectric constant of bulk charged cells 

427 'rcmix', # Mixing parameter for core density in rel. core calcs. 

428 'esemicore', # Energetic lower bound for states considered "semicore" 

429 'external_pressure', # Pressure for NPT calcs., equivalent to PSTRESS 

430 'lj_radius', # Undocumented classical vdW parameter 

431 'lj_epsilon', # Undocumented classical vdW parameter 

432 'lj_sigma', # Undocumented classical vdW parameter 

433 'mbd_beta', # TS MBD vdW correction damping parameter 

434 'scsrad', # Cutoff radius for dipole-dipole interaction tensor in SCS 

435 'hitoler', # Iterative Hirschfeld partitioning tolerance 

436 'lambda', # "Spring constant" for magmom constraint calcs. 

437 'kproj_threshold', # Threshold for k-point projection scheme 

438 'maxpwamp', # Undocumented HF parameter 

439 'vcutoff', # Undocumented parameter 

440 'mdtemp', # Temperature for AIMD 

441 'mdgamma', # Undocumented AIMD parameter 

442 'mdalpha', # Undocumented AIMD parameter 

443 'ofield_kappa', # Bias potential strength for interface pinning method 

444 'ofield_q6_near', # Steinhardt-Nelson Q6 parameters for interface pinning 

445 'ofield_q6_far', # Steinhardt-Nelson Q6 parameters for interface pinning 

446 'ofield_a', # Target order parameter for interface pinning method 

447 'pthreshold', # Don't print timings for routines faster than this value 

448 'qltol', # Eigenvalue tolerance for Lanczos iteration (instanton) 

449 'qdr', # Step size for building Lanczos matrix & CG (instanton) 

450 'qmaxmove', # Max step size (instanton) 

451 'qdt', # Timestep for quickmin minimization (instanton) 

452 'qtpz', # Temperature (instanton) 

453 'qftol', # Tolerance (instanton) 

454 'nupdown', # fix spin moment to specified value 

455] 

456 

457exp_keys = [ 

458 'ediff', # stopping-criterion for electronic upd. 

459 'ediffg', # stopping-criterion for ionic upd. 

460 'symprec', # precession in symmetry routines 

461 # The next keywords pertain to the VTST add-ons from Graeme Henkelman's 

462 # group at UT Austin 

463 'fdstep', # Finite diference step for IOPT = 1 or 2 

464] 

465 

466string_keys = [ 

467 'algo', # algorithm: Normal (Davidson) | Fast | Very_Fast (RMM-DIIS) 

468 'gga', # xc-type: PW PB LM or 91 (LDA if not set) 

469 'metagga', # 

470 'prec', # Precission of calculation (Low, Normal, Accurate) 

471 'system', # name of System 

472 'precfock', # FFT grid in the HF related routines 

473 'radeq', # Which type of radial equations to use for rel. core calcs. 

474 'localized_basis', # Basis to use in CRPA 

475 'proutine', # Select profiling routine 

476 'efermi', # Sets the FERMI level in VASP 6.4.0+ 

477] 

478 

479int_keys = [ 

480 'ialgo', # algorithm: use only 8 (CG) or 48 (RMM-DIIS) 

481 'ibrion', # ionic relaxation: 0-MD 1-quasi-New 2-CG 

482 'icharg', # charge: 0-WAVECAR 1-CHGCAR 2-atom 10-const 

483 'idipol', # monopol/dipol and quadropole corrections 

484 'images', # number of images for NEB calculation 

485 'imix', # specifies density mixing 

486 'iniwav', # initial electr wf. : 0-lowe 1-rand 

487 'isif', # calculate stress and what to relax 

488 'ismear', # part. occupancies: -5 Blochl -4-tet -1-fermi 0-gaus >0 MP 

489 'ispin', # spin-polarized calculation 

490 'istart', # startjob: 0-new 1-cont 2-samecut 

491 'isym', # symmetry: 0-nonsym 1-usesym 2-usePAWsym 

492 'iwavpr', # prediction of wf.: 0-non 1-charg 2-wave 3-comb 

493 'kpar', # k-point parallelization paramater 

494 'ldauprint', # 0-silent, 1-occ. matrix written to OUTCAR, 2-1+pot. matrix 

495 # written 

496 'ldautype', # L(S)DA+U: 1-Liechtenstein 2-Dudarev 4-Liechtenstein(LDAU) 

497 'lmaxmix', # 

498 'lorbit', # create PROOUT 

499 'maxmix', # 

500 'ngx', # FFT mesh for wavefunctions, x 

501 'ngxf', # FFT mesh for charges x 

502 'ngy', # FFT mesh for wavefunctions, y 

503 'ngyf', # FFT mesh for charges y 

504 'ngz', # FFT mesh for wavefunctions, z 

505 'ngzf', # FFT mesh for charges z 

506 'nbands', # Number of bands 

507 'nblk', # blocking for some BLAS calls (Sec. 6.5) 

508 'nbmod', # specifies mode for partial charge calculation 

509 'nelm', # nr. of electronic steps (default 60) 

510 'nelmdl', # nr. of initial electronic steps 

511 'nelmgw', # nr. of self-consistency cycles for GW 

512 'nelmin', 

513 'nfree', # number of steps per DOF when calculting Hessian using 

514 # finite differences 

515 'nkred', # define sub grid of q-points for HF with 

516 # nkredx=nkredy=nkredz 

517 'nkredx', # define sub grid of q-points in x direction for HF 

518 'nkredy', # define sub grid of q-points in y direction for HF 

519 'nkredz', # define sub grid of q-points in z direction for HF 

520 'nomega', # number of frequency points 

521 'nomegar', # number of frequency points on real axis 

522 'npar', # parallelization over bands 

523 'nsim', # evaluate NSIM bands simultaneously if using RMM-DIIS 

524 'nsw', # number of steps for ionic upd. 

525 'nwrite', # verbosity write-flag (how much is written) 

526 'vdwgr', # extra keyword for Andris program 

527 'vdwrn', # extra keyword for Andris program 

528 'voskown', # use Vosko, Wilk, Nusair interpolation 

529 # The next keywords pertain to the VTST add-ons from Graeme Henkelman's 

530 # group at UT Austin 

531 'ichain', # Flag for controlling which method is being used (0=NEB, 

532 # 1=DynMat, 2=Dimer, 3=Lanczos) if ichain > 3, then both 

533 # IBRION and POTIM are automatically set in the INCAR file 

534 'iopt', # Controls which optimizer to use. for iopt > 0, ibrion = 3 

535 # and potim = 0.0 

536 'snl', # Maximum dimentionality of the Lanczos matrix 

537 'lbfgsmem', # Steps saved for inverse Hessian for IOPT = 1 (LBFGS) 

538 'fnmin', # Max iter. before adjusting dt and alpha for IOPT = 7 (FIRE) 

539 'icorelevel', # core level shifts 

540 'clnt', # species index 

541 'cln', # main quantum number of excited core electron 

542 'cll', # l quantum number of excited core electron 

543 'ivdw', # Choose which dispersion correction method to use 

544 'nbandsgw', # Number of bands for GW 

545 'nbandso', # Number of occupied bands for electron-hole treatment 

546 'nbandsv', # Number of virtual bands for electron-hole treatment 

547 'ncore', # Number of cores per band, equal to number of cores divided 

548 # by npar 

549 'mdalgo', # Determines which MD method of Tomas Bucko to use 

550 'nedos', # Number of grid points in DOS 

551 'turbo', # Ewald, 0 = Normal, 1 = PME 

552 'omegapar', # Number of groups for response function calc. 

553 # (Possibly Depricated) Number of groups in real time for 

554 # response function calc. 

555 'taupar', 

556 'ntaupar', # Number of groups in real time for response function calc. 

557 'antires', # How to treat antiresonant part of response function 

558 'magatom', # Index of atom at which to place magnetic field (NMR) 

559 'jatom', # Index of atom at which magnetic moment is evaluated (NMR) 

560 'ichibare', # chi_bare stencil size (NMR) 

561 'nbas', # Undocumented Bond-Boost parameter (GH patches) 

562 'rmds', # Undocumented Bond-Boost parameter (GH patches) 

563 'ilbfgsmem', # Number of histories to store for LBFGS (GH patches) 

564 'vcaimages', # Undocumented parameter (GH patches) 

565 'ntemper', # Undocumented subspace diagonalization param. (GH patches) 

566 'ncshmem', # Share memory between this many cores on each process 

567 'lmaxtau', # Undocumented MetaGGA parameter (prob. max ang.mom. for tau) 

568 'kinter', # Additional finer grid (?) 

569 'ibse', # Type of BSE calculation 

570 'nbseeig', # Number of BSE wfns to write 

571 'naturalo', # Use NATURALO (?) 

572 'nbandsexact', # Undocumented parameter 

573 'nbandsgwlow', # Number of bands for which shifts are calculated 

574 'nbandslf', # Number of bands included in local field effect calc. 

575 'omegagrid', # Undocumented parameter 

576 'telescope', # Undocumented parameter 

577 'maxmem', # Amount of memory to allocate per core in MB 

578 'nelmhf', # Number of iterations for HF part (GW) 

579 'dim', # Undocumented parameter 

580 'nkredlf', # Reduce k-points for local field effects 

581 'nkredlfx', # Reduce k-points for local field effects in X 

582 'nkredlfy', # Reduce k-points for local field effects in Y 

583 'nkredlfz', # Reduce k-points for local field effects in Z 

584 'lmaxmp2', # Undocumented parameter 

585 'switch', # Undocumented dimer parameter 

586 'findiff', # Use forward (1) or central (2) finite difference for dimer 

587 'engine', # Undocumented dimer parameter 

588 'restartcg', # Undocumented dimer parameter 

589 'thermostat', # Deprecated parameter for selecting MD method (use MDALGO) 

590 'scaling', # After how many steps velocities should be rescaled 

591 'shakemaxiter', # Maximum # of iterations in SHAKE algorithm 

592 'equi_regime', # Number of steps to equilibrate for 

593 'hills_bin', # Update metadynamics bias after this many steps 

594 'hills_maxstride', # Undocumented metadynamics parameter 

595 'dvvehistory', # Undocumented parameter 

596 'ipead', # Undocumented parameter 

597 'ngaus', # Undocumented charge fitting parameter 

598 'exxoep', # Undocumented HF parameter 

599 'fourorbit', # Undocumented HF parameter 

600 'model_gw', # Undocumented HF parameter 

601 'hflmax', # Maximum L quantum number for HF calculation 

602 'lmaxfock', # Maximum L quantum number for HF calc. (same as above) 

603 'lmaxfockae', # Undocumented HF parameter 

604 'nmaxfockae', # Undocumented HF parameter 

605 'nblock_fock', # Undocumented HF parameter 

606 'idiot', # Determines which warnings/errors to print 

607 'nrmm', # Number of RMM-DIIS iterations 

608 'mremove', # Undocumented mixing parameter 

609 'inimix', # Undocumented mixing parameter 

610 'mixpre', # Undocumented mixing parameter 

611 'nelmall', # Undocumented parameter 

612 'nblock', # How frequently to write data 

613 'kblock', # How frequently to write data 

614 'npaco', # Undocumented pair correlation function parameter 

615 'lmaxpaw', # Max L quantum number for on-site charge expansion 

616 'irestart', # Undocumented parameter 

617 'nreboot', # Undocumented parameter 

618 'nmin', # Undocumented parameter 

619 'nlspline', # Undocumented parameter 

620 'ispecial', # "Select undocumented and unsupported special features" 

621 'rcrep', # Number of steps between printing relaxed core info 

622 'rcndl', # Wait this many steps before updating core density 

623 'rcstrd', # Relax core density after this many SCF steps 

624 'vdw_idampf', # Select type of damping function for TS vdW 

625 'i_constrained_m', # Select type of magmom. constraint to use 

626 'igpar', # "G parallel" direction for Berry phase calculation 

627 'nppstr', # Number of kpts in "igpar' direction for Berry phase calc. 

628 'nbands_out', # Undocumented QP parameter 

629 'kpts_out', # Undocumented QP parameter 

630 'isp_out', # Undocumented QP parameter 

631 'nomega_out', # Undocumented QP parameter 

632 'maxiter_ft', # Max iterations for sloppy Remez algorithm 

633 'nmaxalt', # Max sample points for alternant in Remez algorithms 

634 'itmaxlsq', # Max iterations in LSQ search algorithm 

635 'ndatalsq', # Number of sample points for LSQ search algorithm 

636 'ncore_in_image1', # Undocumented parameter 

637 'kimages', # Undocumented parameter 

638 'ncores_per_band', # Undocumented parameter 

639 'maxlie', # Max iterations in CRPA diagonalization routine 

640 'ncrpalow', # Undocumented CRPA parameter 

641 'ncrpahigh', # Undocumented CRPA parameter 

642 'nwlow', # Undocumented parameter 

643 'nwhigh', # Undocumented parameter 

644 'nkopt', # Number of k-points to include in Optics calculation 

645 'nkoffopt', # K-point "counter offset" for Optics 

646 'nbvalopt', # Number of valence bands to write in OPTICS file 

647 'nbconopt', # Number of conduction bands to write in OPTICS file 

648 'ch_nedos', # Number dielectric function calculation grid points for XAS 

649 'plevel', # No timings for routines with "level" higher than this 

650 'qnl', # Lanczos matrix size (instanton) 

651 'isol', # vaspsol++ flag 1 linear, 2 nonlinear 

652] 

653 

654bool_keys = [ 

655 'addgrid', # finer grid for augmentation charge density 

656 'kgamma', # The generated kpoint grid (from KSPACING) is either 

657 # centred at the $\Gamma$ 

658 # point (e.g. includes the $\Gamma$ point) 

659 # (KGAMMA=.TRUE.) 

660 'laechg', # write AECCAR0/AECCAR1/AECCAR2 

661 'lasph', # non-spherical contributions to XC energy (and pot for 

662 # VASP.5.X) 

663 'lasync', # overlap communcation with calculations 

664 'lcharg', # 

665 'lcorr', # Harris-correction to forces 

666 'ldau', # L(S)DA+U 

667 'ldiag', # algorithm: perform sub space rotation 

668 'ldipol', # potential correction mode 

669 'lelf', # create ELFCAR 

670 'lepsilon', # enables to calculate and to print the BEC tensors 

671 'lhfcalc', # switch to turn on Hartree Fock calculations 

672 'loptics', # calculate the frequency dependent dielectric matrix 

673 'lpard', # evaluate partial (band and/or k-point) decomposed charge 

674 # density 

675 'lplane', # parallelisation over the FFT grid 

676 'lscalapack', # switch off scaLAPACK 

677 'lscalu', # switch of LU decomposition 

678 'lsepb', # write out partial charge of each band separately? 

679 'lsepk', # write out partial charge of each k-point separately? 

680 'lthomas', # 

681 'luse_vdw', # Invoke vdW-DF implementation by Klimes et. al 

682 'lvdw', # Invoke DFT-D2 method of Grimme 

683 'lvhar', # write Hartree potential to LOCPOT (vasp 5.x) 

684 'lvtot', # create WAVECAR/CHGCAR/LOCPOT 

685 'lwave', # 

686 # The next keywords pertain to the VTST add-ons from Graeme Henkelman's 

687 # group at UT Austin 

688 'lclimb', # Turn on CI-NEB 

689 'ltangentold', # Old central difference tangent 

690 'ldneb', # Turn on modified double nudging 

691 'lnebcell', # Turn on SS-NEB 

692 'lglobal', # Optmize NEB globally for LBFGS (IOPT = 1) 

693 'llineopt', # Use force based line minimizer for translation (IOPT = 1) 

694 'lbeefens', # Switch on print of BEE energy contributions in OUTCAR 

695 'lbeefbas', # Switch off print of all BEEs in OUTCAR 

696 'lcalcpol', # macroscopic polarization (vasp5.2). 'lcalceps' 

697 'lcalceps', # Macroscopic dielectric properties and Born effective charge 

698 # tensors (vasp 5.2) 

699 'lvdw', # Turns on dispersion correction 

700 'lvdw_ewald', # Turns on Ewald summation for Grimme's DFT-D2 and 

701 # Tkatchenko and Scheffler's DFT-TS dispersion correction 

702 'lspectral', # Use the spectral method to calculate independent particle 

703 # polarizability 

704 'lrpa', # Include local field effects on the Hartree level only 

705 'lwannier90', # Switches on the interface between VASP and WANNIER90 

706 'lsorbit', # Enable spin-orbit coupling 

707 'lsol', # turn on solvation for Vaspsol 

708 'lnldiel', # turn on nonlinear dielectric in Vaspsol++ 

709 'lnlion', # turn on nonlinear ionic in Vaspsol++ 

710 'lsol_scf', # turn on solvation in SCF cycle in Vaspsol++ 

711 'lautoscale', # automatically calculate inverse curvature for VTST LBFGS 

712 'interactive', # Enables interactive calculation for VaspInteractive 

713 'lauger', # Perform Auger calculation (Auger) 

714 'lauger_eeh', # Calculate EEH processes (Auger) 

715 'lauger_ehh', # Calculate EHH processes (Auger) 

716 'lauger_collect', # Collect wfns before looping over k-points (Auger) 

717 'lauger_dhdk', # Auto-determine E. window width from E. derivs. (Auger) 

718 'lauger_jit', # Distribute wavefunctions for k1-k4 (Auger) 

719 'orbitalmag', # Enable orbital magnetization (NMR) 

720 'lchimag', # Use linear response for shielding tensor (NMR) 

721 'lwrtcur', # Write response of current to mag. field to file (NMR) 

722 'lnmr_sym_red', # Reduce symmetry for finite difference (NMR) 

723 'lzora', # Use ZORA approximation in linear-response NMR (NMR) 

724 'lbone', # Use B-component in AE one-center terms for LR NMR (NMR) 

725 'lmagbloch', # Use Bloch summations to obtain orbital magnetization (NMR) 

726 'lgauge', # Use gauge transformation for zero moment terms (NMR) 

727 'lbfconst', # Use constant B-field with sawtooth vector potential (NMR) 

728 'nucind', # Use nuclear independent calculation (NMR) 

729 'lnicsall', # Use all grid points for 'nucind' calculation (NMR) 

730 'llraug', # Use two-center corrections for induced B-field (NMR) 

731 'lbbm', # Undocumented Bond-Boost parameter (GH patches) 

732 'lnoncollinear', # Do non-collinear spin polarized calculation 

733 'bfgsdfp', # Undocumented BFGS parameter (GH patches) 

734 'linemin', # Use line minimization (GH patches) 

735 'ldneborg', # Undocumented NEB parameter (GH patches) 

736 'dseed', # Undocumented dimer parameter (GH patches) 

737 'linteract', # Undocumented parameter (GH patches) 

738 'lmpmd', # Undocumented parameter (GH patches) 

739 'ltwodim', # Makes stress tensor two-dimensional (GH patches) 

740 'fmagflag', # Use force magnitude as convergence criterion (GH patches) 

741 'ltemper', # Use subspace diagonalization (?) (GH patches) 

742 'qmflag', # Undocumented FIRE parameter (GH patches) 

743 'lmixtau', # Undocumented MetaGGA parameter 

744 'ljdftx', # Undocumented VASPsol parameter (VASPsol) 

745 'lrhob', # Write the bound charge density (VASPsol) 

746 'lrhoion', # Write the ionic charge density (VASPsol) 

747 'lnabla', # Undocumented parameter 

748 'linterfast', # Interpolate in K using linear response routines 

749 'lvel', # Undocumented parameter 

750 'lrpaforce', # Calculate RPA forces 

751 'lhartree', # Use IP approx. in BSE (testing only) 

752 'ladder', # Use ladder diagrams 

753 'lfxc', # Use approximate ladder diagrams 

754 'lrsrpa', # Undocumented parameter 

755 'lsingles', # Calculate HF singles 

756 'lfermigw', # Iterate Fermi level 

757 'ltcte', # Undocumented parameter 

758 'ltete', # Undocumented parameter 

759 'ltriplet', # Undocumented parameter 

760 'lfxceps', # Undocumented parameter 

761 'lfxheg', # Undocumented parameter 

762 'l2order', # Undocumented parameter 

763 'lmp2lt', # Undocumented parameter 

764 'lgwlf', # Undocumented parameter 

765 'lusew', # Undocumented parameter 

766 'selfenergy', # Undocumented parameter 

767 'oddonlygw', # Avoid gamma point in response function calc. 

768 'evenonlygw', # Avoid even points in response function calc. 

769 'lspectralgw', # More accurate self-energy calculation 

770 'ch_lspec', # Calculate matrix elements btw. core and conduction states 

771 'fletcher_reeves', # Undocumented dimer parameter 

772 'lidm_selective', # Undocumented dimer parameter 

773 'lblueout', # Write output of blue-moon algorithm 

774 'hills_variable_w', # Enable variable-width metadynamics bias 

775 'dvvminus', # Undocumented parameter 

776 'lpead', # Calculate cell-periodic orbital derivs. using finite diff. 

777 'skip_edotp', # Skip updating elec. polarization during scf 

778 'skip_scf', # Skip calculation w/ local field effects 

779 'lchgfit', # Turn on charge fitting 

780 'lgausrc', # Undocumented charge fitting parameter 

781 'lstockholder', # Enable ISA charge fitting (?) 

782 'lsymgrad', # Restore symmetry of gradient (HF) 

783 'lhfone', # Calculate one-center terms (HF) 

784 'lrscor', # Include long-range correlation (HF) 

785 'lrhfcalc', # Include long-range HF (HF) 

786 'lmodelhf', # Model HF calculation (HF) 

787 'shiftred', # Undocumented HF parameter 

788 'hfkident', # Undocumented HF parameter 

789 'oddonly', # Undocumented HF parameter 

790 'evenonly', # Undocumented HF parameter 

791 'lfockaedft', # Undocumented HF parameter 

792 'lsubrot', # Enable subspace rotation diagonalization 

793 'mixfirst', # Mix before diagonalization 

794 'lvcader', # Calculate derivs. w.r.t. VCA parameters 

795 'lcompat', # Enable "full compatibility" 

796 'lmusic', # "Joke" parameter 

797 'ldownsample', # Downsample WAVECAR to fewer k-points 

798 'lscaaware', # Disable ScaLAPACK for some things but not all 

799 'lorbitalreal', # Undocumented parameter 

800 'lmetagga', # Undocumented parameter 

801 'lspiral', # Undocumented parameter 

802 'lzeroz', # Undocumented parameter 

803 'lmono', # Enable "monopole" corrections 

804 'lrelcore', # Perform relaxed core calculation 

805 'lmimicfc', # Mimic frozen-core calcs. for relaxed core calcs. 

806 'lmatchrw', # Match PS partial waves at RWIGS? (otherwise PAW cutoff) 

807 'ladaptelin', # Linearize core state energies to avoid divergences 

808 'lonlysemicore', # Only linearize semi-core state energies 

809 'gga_compat', # Enable backwards-compatible symmetrization of GGA derivs. 

810 'lrelvol', # Undocumented classical vdW parameter 

811 'lj_only', # Undocumented classical vdW parameter 

812 'lvdwscs', # Include self-consistent screening in TS vdW correction 

813 'lcfdm', # Use coupled fluctuating dipoles model for TS vdW 

814 'lvdw_sametype', # Include interactions between atoms of the same type 

815 'lrescaler0', # Rescale damping parameters in SCS vdW correction 

816 'lscsgrad', # Calculate gradients for TS+SCS vdW correction energies 

817 'lvdwexpansion', # Write 2-6 body contribs. to MBD vdW correction energy 

818 'lvdw_relvolone', # Undocumented classical vdW parameter 

819 'lberry', # Enable Berry-phase calculation 

820 'lpade_fit', # Undocumented QP parameter 

821 'lkproj', # Enable projection onto k-points 

822 'l_wr_moments', # Undocumented parameter 

823 'l_wr_density', # Undocumented parameter 

824 'lkotani', # Undocumented parameter 

825 'ldyson', # Undocumented parameter 

826 'laddherm', # Undocumented parameter 

827 'lcrpaplot', # Plot bands used in CRPA response func. calc. 

828 'lplotdis', # Plot disentangled bands in CRPA response func. calc. 

829 'ldisentangle', # Disentangle bands in CRPA 

830 'lweighted', # "Weighted" CRPA approach 

831 'luseorth_lcaos', # Use orthogonalized LCAOs in CRPA 

832 'lfrpa', # Use full RPA in CRPA 

833 'lregularize', # Regularize projectors in CRPA 

834 'ldrude', # Include Drude term in CRPA 

835 'ldmatrix', # Undocumented parameter 

836 'lefg', # Calculate electric field gradient at atomic nuclei 

837 'lhyperfine', # Enable Hyperfine calculation 

838 'lwannier', # Enable Wannier interface 

839 'localize', # Undocumented Wannier parameter 

840 'lintpol_wpot', # Interpolate WPOT for Wannier 

841 'lintpol_orb', # Interpolate orbitals for Wannier 

842 'lintpol_kpath', # Interpolate bandstructure on given kpath for Wannier 

843 'lintpol_kpath_orb', # Interpolate orbitals on given kpath for Wannier 

844 'lread_eigenvalues', # Use Eigenvalues from EIGENVALUES.INT file 

845 'lintpol_velocity', # Interpolate electron velocity for Wannier 

846 'lintpol_conductivity', # Interpolate conductivity for Wannier 

847 'lwannierinterpol', # Undocumented Wannier parameter 

848 'wanproj', # Undocumented Wannier parameter 

849 'lorbmom', # Undocumented LDA+U parameter 

850 'lwannier90_run', # Undocumented WANNIER90 parameter 

851 'lwrite_wanproj', # Write UWAN files for WANNIER90 

852 'lwrite_unk', # Write UNK files for WANNIER90 

853 'lwrite_mmn_amn', # Write MMN and AMN files for WANNIER90 

854 'lread_amn', # Read AMN files instead of recomputing (WANNIER90) 

855 'lrhfatm', # Undocumented HF parameter 

856 'lvpot', # Calculate unscreened potential 

857 'lwpot', # Calculate screened potential 

858 'lwswq', # Undocumented parameter 

859 'pflat', # Only print "flat" timings to OUTCAR 

860 'qifcg', # Use CG instead of quickmin (instanton) 

861 'qdo_ins', # Find instanton 

862 'qdo_pre', # Calculate prefactor (instanton) 

863 # The next keyword pertains to the periodic NBO code of JR Schmidt's group 

864 # at UW-Madison (https://github.com/jrschmidt2/periodic-NBO) 

865 'lnbo', # Enable NBO analysis 

866] 

867 

868list_int_keys = [ 

869 'iband', # bands to calculate partial charge for 

870 'kpuse', # k-point to calculate partial charge for 

871 'ldaul', # DFT+U parameters, overruled by dict key 'ldau_luj' 

872 'random_seed', # List of ints used to seed RNG for advanced MD routines 

873 # (Bucko) 

874 'auger_bmin_eeh', # 4 ints | Various undocumented parameters for Auger 

875 'auger_bmax_eeh', # 4 ints | calculations 

876 'auger_bmin_ehh', # 4 ints | 

877 'auger_bmax_ehh', # 4 ints | 

878 'balist', # nbas ints | Undocumented Bond-Boost parameter (GH patches) 

879 'kpoint_bse', # 4 ints | Undocumented parameter 

880 'nsubsys', # <=3 ints | Last atom # for each of up to 3 thermostats 

881 'vdw_refstate', # ntyp ints | Undocumented classical vdW parameter 

882 'vdw_mbd_size', # 3 ints | Supercell size for TS MBD vdW correction 

883 'nbands_index', # nbands_out ints | Undocumented QP parameter 

884 'kpts_index', # kpts_out ints | Undocumented QP parameter 

885 'isp_index', # isp_out ints | Undocumented QP parameter 

886 'nomega_index', # nomega_out ints | Undocumented QP parameter 

887 'ntarget_states', # nbands ints | Undocumented CRPA parameter 

888 'wanproj_i', # nions ints | Undocumented Wannier parameter 

889 'wanproj_l', # ? ints | Undocumented Wannier parameter 

890] 

891 

892list_bool_keys = [ 

893 'lattice_constraints', # 3 bools | Undocumented advanced MD parameter 

894 'lrctype', # ntyp bools | Enable relaxed-core calc. for these atoms 

895 'lvdw_onecell', # 3 bools | Enable periodicity in A, B, C vector for vdW 

896] 

897 

898list_float_keys = [ 

899 'dipol', # center of cell for dipol 

900 'eint', # energy range to calculate partial charge for 

901 'ferwe', # Fixed band occupation (spin-paired) 

902 'ferdo', # Fixed band occupation (spin-plarized) 

903 'magmom', # initial magnetic moments 

904 'ropt', # number of grid points for non-local proj in real space 

905 'rwigs', # Wigner-Seitz radii 

906 'ldauu', # ldau parameters, has potential to redundant w.r.t. dict 

907 'ldauj', # key 'ldau_luj', but 'ldau_luj' can't be read direct from 

908 # the INCAR (since it needs to know information about atomic 

909 # species. In case of conflict 'ldau_luj' gets written out 

910 # when a calculation is set up 

911 'vdw_c6', # List of floats of C6 parameters (J nm^6 mol^-1) for each 

912 # species (DFT-D2 and DFT-TS) 

913 'vdw_c6au', # List of floats of C6 parameters (a.u.) for each species 

914 # (DFT-TS) 

915 'vdw_r0', # List of floats of R0 parameters (angstroms) for each 

916 # species (DFT-D2 and DFT-TS) 

917 'vdw_r0au', # List of floats of R0 parameters (a.u.) for each species 

918 # (DFT-TS) 

919 'vdw_alpha', # List of floats of free-atomic polarizabilities for each 

920 # species (DFT-TS) 

921 'langevin_gamma', # List of floats for langevin friction coefficients 

922 'auger_emin_eeh', # 4 floats | Various undocumented parameters for Auger 

923 'auger_emax_eeh', # 4 floats | calculations 

924 'auger_emin_ehh', # 4 floats | 

925 'auger_emax_ehh', # 4 floats | 

926 'avecconst', # 3 floats | magnitude of magnetic moment (NMR) 

927 'magdipol', # 3 floats | magnitude of magnetic dipole (NMR) 

928 'bconst', # 3 floats | magnitude of constant magnetic field (NMR) 

929 'magpos', # 3 floats | position for magnetic moment w/ 'nucind' (NMR) 

930 'bext', # 3 floats | Undocumented (probably external magnetic field) 

931 'core_c', # ntyp floats | pseudo-core charge magnitude (VASPsol) 

932 'sigma_rc_k', # ntyp floats | width of pseudo-core gaussians (VASPsol) 

933 'darwinr', # ntypd (?) floats | Undocumented parameter 

934 'darwinv', # ntypd (?) floats | Undocumented parameter 

935 'dummy_k', # ? floats | Force const. connecting dummy atoms to sys. 

936 'dummy_r0', # ? floats | Minimum dist., ang., etc. for dummy atom DOFs 

937 'dummy_positions', # 3 floats | Position of dummy atom(s?) 

938 'psubsys', # <=3 floats | Coll. prob. for each of up to 3 thermostats 

939 'tsubsys', # <=3 floats | Temp. for each of up to 3 thermostats 

940 'increm', # ? floats | Undocumented advanced MD parameter 

941 'value_min', # ? floats | Undocumented advanced MD parameter 

942 'value_max', # ? floats | Undocumented advanced MD parameter 

943 'hills_position', # ? floats | Dummy particle(s) pos. for metadynamics 

944 'hills_velocity', # ? floats | Dummy particle(s) vel. for metadynamics 

945 'spring_k', # ? floats | Spring constant for harmonic constraints 

946 'spring_r0', # ? floats | Spring minima for harmonic constraints 

947 'spring_v0', # ? floats | Initial velocity of harmonic constraints 

948 'hills_wall_lower', # ? floats | Undocumented metadynamics parameter 

949 'hills_wall_upper', # ? floats | Undocumented metadynamics parameter 

950 'efield_pead', # 3 floats | homogeneous electric field for PEAD calc. 

951 'zct', # ? floats | Undocumented charge fitting parameter 

952 'rgaus', # ? floats | Undocumented charge fitting parameter 

953 'hfalpha', # 10 floats | Undocumented HF parameter 

954 'mcalpha', # 10 floats | Undocumented HF parameter 

955 'saxis', # 3 floats | Coordinate for collinear spin calculations 

956 'vca', # ? floats | Atom weight for VCA calculations 

957 'stm', # 7 floats | "range for STM data" 

958 'qspiral', # 3 floats | Undocumented parameter 

959 'external_stress', # 6 floats | Target stress (adds w/ external_pressure) 

960 'm_constr', # 3*nions floats | Local magmom assigned to each spin DOF 

961 'quad_efg', # ntyp floats | Nuclear quadrupole moments 

962 'ngyromag', # ntyp floats | Nuclear gyromagnetic ratios 

963 'rcrhocut', # ntyp floats | Core density cutoff rad. for HF relcore calc 

964 'ofield_k', # 3 floats | Undocumented parameter 

965 'paripot', # ? floats | Undocumented parameter 

966 'smearings', # ? floats | ismear,sigma smearing params to loop over 

967 'wanproj_e', # 2 floats | Undocumented Wannier parameter 

968] 

969 

970special_keys = [ 

971 'lreal', # non-local projectors in real space 

972] 

973 

974dict_keys = [ 

975 'ldau_luj', # dictionary with L(S)DA+U parameters, e.g. {'Fe':{'L':2, 

976 # 'U':4.0, 'J':0.9}, ...} 

977] 

978 

979keys: List[str] = [ 

980 # 'NBLOCK' and KBLOCK inner block; outer block 

981 # 'NPACO' and APACO distance and nr. of slots for P.C. 

982 # 'WEIMIN, EBREAK, DEPER special control tags 

983] 

984 

985 

986class GenerateVaspInput: 

987 # Parameters corresponding to 'xc' settings. This may be modified 

988 # by the user in-between loading calculators.vasp submodule and 

989 # instantiating the calculator object with calculators.vasp.Vasp() 

990 xc_defaults = { 

991 'lda': {