Coverage for /builds/kinetik161/ase/ase/calculators/vasp/create_input.py: 63.87%

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

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

3 

4Developed on the basis of modules by Jussi Enkovaara and John 

5Kitchin. The path of the directory containing the pseudopotential 

6directories (potpaw,potpaw_GGA, potpaw_PBE, ...) should be set 

7by the environmental flag $VASP_PP_PATH. 

8 

9The user should also set the environmental flag $VASP_SCRIPT pointing 

10to a python script looking something like:: 

11 

12 import os 

13 exitcode = os.system('vasp') 

14 

15Alternatively, user can set the environmental flag $VASP_COMMAND pointing 

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

17 

18http://cms.mpi.univie.ac.at/vasp/ 

19""" 

20 

21import os 

22import shutil 

23import warnings 

24from os.path import isfile, islink, join 

25from typing import List, Sequence, Tuple 

26 

27import numpy as np 

28 

29import ase 

30from ase.calculators.calculator import kpts2ndarray 

31from ase.calculators.vasp.setups import get_default_setups 

32from ase.config import cfg 

33from ase.io.vasp_parsers.incar_writer import write_incar 

34 

35FLOAT_FORMAT = '5.6f' 

36EXP_FORMAT = '5.2e' 

37 

38 

39def check_ichain(ichain, ediffg, iopt): 

40 ichain_dct = {} 

41 if ichain > 0: 

42 ichain_dct['ibrion'] = 1 

43 ichain_dct['potim'] = 0.0 

44 if iopt is None: 

45 warnings.warn( 

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

47 ichain_dct['iopt'] = 1 

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

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

50 return ichain_dct 

51 

52 

53def set_magmom(ispin, spinpol, atoms, magmom_input, sorting): 

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

55 magmom_dct = {} 

56 if magmom_input is not None: 

57 if not len(magmom_input) == len(atoms): 

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

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

60 len(atoms), len(magmom_input)) 

61 raise ValueError(msg) 

62 

63 # Check if user remembered to specify ispin 

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

65 if not ispin: 

66 spinpol = True 

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

68 # matter 

69 magmom_dct['ispin'] = 2 

70 magmom = np.array(magmom_input) 

71 magmom = magmom[sorting] 

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

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

74 # but we could still be doing a spinpol calculation 

75 if not ispin: 

76 magmom_dct['ispin'] = 2 

77 # Write out initial magnetic moments 

78 magmom = atoms.get_initial_magnetic_moments()[sorting] 

79 # unpack magmom array if three components specified 

80 if magmom.ndim > 1: 

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

82 else: 

83 return spinpol, {} 

84 # Compactify the magmom list to symbol order 

85 lst = [[1, magmom[0]]] 

86 for n in range(1, len(magmom)): 

87 if magmom[n] == magmom[n - 1]: 

88 lst[-1][0] += 1 

89 else: 

90 lst.append([1, magmom[n]]) 

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

92 for mom in lst]) 

93 magmom_dct['magmom'] = line 

94 return spinpol, magmom_dct 

95 

96 

97def set_ldau(ldau_param, luj_params, symbol_count): 

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

99 ldau_dct = {} 

100 if ldau_param is None: 

101 ldau_dct['ldau'] = '.TRUE.' 

102 llist = [] 

103 ulist = [] 

104 jlist = [] 

105 for symbol in symbol_count: 

106 # default: No +U 

107 luj = luj_params.get( 

108 symbol[0], 

109 {'L': -1, 'U': 0.0, 'J': 0.0} 

110 ) 

111 llist.append(int(luj['L'])) 

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

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

114 ldau_dct['ldaul'] = llist 

115 ldau_dct['ldauu'] = ulist 

116 ldau_dct['ldauj'] = jlist 

117 return ldau_dct 

118 

119 

120def test_nelect_charge_compitability(nelect, charge, nelect_from_ppp): 

121 # We need to determine the nelect resulting from a given 

122 # charge in any case if it's != 0, but if nelect is 

123 # additionally given explicitly, then we need to determine it 

124 # even for net charge of 0 to check for conflicts 

125 if charge is not None and charge != 0: 

126 nelect_from_charge = nelect_from_ppp - charge 

127 if nelect and nelect != nelect_from_charge: 

128 raise ValueError('incompatible input parameters: ' 

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

130 '(neutral nelect is ' 

131 f'{nelect_from_ppp})') 

132 print(nelect_from_charge) 

133 return nelect_from_charge 

134 else: 

135 return nelect 

136 

137 

138def get_pp_setup(setup) -> Tuple[dict, Sequence[int]]: 

139 """ 

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

141 

142 Parameters 

143 ---------- 

144 setup : [str, dict] 

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

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

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

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

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

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

151 available. The default is 'minimal 

152 

153 Returns 

154 ------- 

155 setups : dict 

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

157 as values. 

158 special_setups : list 

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

160 """ 

161 special_setups = [] 

162 

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

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

165 setups_defaults = get_default_setups() 

166 

167 # Default to minimal basis 

168 if setup is None: 

169 setup = {'base': 'minimal'} 

170 

171 # String shortcuts are initialised to dict form 

172 elif isinstance(setup, str): 

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

174 setup = {'base': setup} 

175 

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

177 if 'base' in setup: 

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

179 else: 

180 setups = {} 

181 

182 # Override defaults with user-defined setups 

183 if setup is not None: 

184 setups.update(setup) 

185 

186 for m in setups: 

187 try: 

188 special_setups.append(int(m)) 

189 except ValueError: 

190 pass 

191 return setups, special_setups 

192 

193 

194def format_kpoints(kpts, atoms, reciprocal=False, gamma=False): 

195 tokens = [] 

196 append = tokens.append 

197 

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

199 

200 if isinstance(kpts, dict): 

201 kpts = kpts2ndarray(kpts, atoms=atoms) 

202 reciprocal = True 

203 

204 shape = np.array(kpts).shape 

205 

206 # Wrap scalar in list if necessary 

207 if shape == (): 

208 kpts = [kpts] 

209 shape = (1, ) 

210 

211 if len(shape) == 1: 

212 append('0\n') 

213 if shape == (1, ): 

214 append('Auto\n') 

215 elif gamma: 

216 append('Gamma\n') 

217 else: 

218 append('Monkhorst-Pack\n') 

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

220 append('\n0 0 0\n') 

221 elif len(shape) == 2: 

222 append('%i \n' % (len(kpts))) 

223 if reciprocal: 

224 append('Reciprocal\n') 

225 else: 

226 append('Cartesian\n') 

227 for n in range(len(kpts)): 

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

229 if shape[1] == 4: 

230 append('\n') 

231 elif shape[1] == 3: 

232 append('1.0 \n') 

233 return ''.join(tokens) 

234 

235 

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

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

238 

239float_keys = [ 

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

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

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

243 'aldac', # Fraction of LDA correlation energy 

244 'amin', # 

245 'amix', # 

246 'amix_mag', # 

247 'bmix', # tags for mixing 

248 'bmix_mag', # 

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

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

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

252 # (EDIFF/N-BANDS/4) 

253 'efield', # applied electrostatic field 

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

255 'emin', # 

256 'enaug', # Density cutoff 

257 'encut', # Planewave cutoff 

258 'encutgw', # energy cutoff for response function 

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

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

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

262 # file is not present. KSPACING is the smallest 

263 # allowed spacing between k-points in units of 

264 # $\AA$^{-1}$. 

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

266 'nelect', # total number of electrons 

267 'param1', # Exchange parameter 

268 'param2', # Exchange parameter 

269 'pomass', # mass of ions in am 

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

271 # pstress 

272 'sigma', # broadening in eV 

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

274 'spring', # spring constant for NEB 

275 'time', # special control tag 

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

277 'zab_vdw', # vdW-DF parameter 

278 'zval', # ionic valence 

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

280 # group at UT Austin 

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

282 'ddr', # (DdR) dimer separation 

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

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

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

286 'sltol', # convergence ratio for minimum eigenvalue 

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

288 # size when translating 

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

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

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

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

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

294 'ftimemax', # Max time step 

295 'ftimedec', # Factor to dec. dt 

296 'ftimeinc', # Factor to inc. dt 

297 'falpha', # Parameter for velocity damping 

298 'falphadec', # Factor to dec. alpha 

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

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

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

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

303 # correction 

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

305 # and Scheffler's DFT-TS dispersion corrections 

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

307 # Grimme's DFT-D3 dispersion correction 

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

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

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

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

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

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

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

315 'eb_k', # solvent permitivity in Vaspsol 

316 'tau', # surface tension parameter in Vaspsol 

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

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

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

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

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

322 'tebeg', # 

323 'teend', # temperature during run 

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

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

326 'auger_ecblo', # Undocumented parameter for Auger calculations 

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

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

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

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

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

332 'auger_occ_fac_eeh', # Undocumented parameter for Auger calculations 

333 'auger_occ_fac_ehh', # Undocumented parameter for Auger calculations 

334 'auger_temp', # Temperature for Auger calculation 

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

356 'deg_threshold', # Degeneracy threshold 

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

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

359 'rtime', # Undocumented parameter 

360 'wplasma', # Undocumented parameter 

361 'wplasmai', # Undocumented parameter 

362 'dfield', # Undocumented parameter 

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

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

365 'encutlf', # Undocumented parameter 

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

367 'dimer_dist', # Distance between dimer images 

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

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

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

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

372 'shaketol', # Tolerance for SHAKE algorithm 

373 'shaketolsoft', # Soft tolerance for SHAKE algorithm 

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

375 'hills_stride', # Undocumented metadynamics parameter 

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

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

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

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

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

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

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

383 'dvvdelta0', # Undocumented parameter 

384 'dvvvnorm0', # Undocumented parameter 

385 'dvvminpotim', # Undocumented parameter 

386 'dvvmaxpotim', # Undocumented parameter 

387 'enchg', # Undocumented charge fitting parameter 

388 'tau0', # Undocumented charge fitting parameter 

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

390 'param3', # Undocumented HF parameter 

391 'model_eps0', # Undocumented HF parameter 

392 'model_alpha', # Undocumented HF parameter 

393 'qmaxfockae', # Undocumented HF parameter 

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

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

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

397 'encutsubrotscf', # Undocumented subspace rotation SCF parameter 

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

399 'wc', # Undocumented mixing parameter 

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

401 'scalee', # Undocumented parameter 

402 'eref', # Reference energy 

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

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

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

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

407 'lj_radius', # Undocumented classical vdW parameter 

408 'lj_epsilon', # Undocumented classical vdW parameter 

409 'lj_sigma', # Undocumented classical vdW parameter 

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

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

412 'hitoler', # Iterative Hirschfeld partitioning tolerance 

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

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

415 'maxpwamp', # Undocumented HF parameter 

416 'vcutoff', # Undocumented parameter 

417 'mdtemp', # Temperature for AIMD 

418 'mdgamma', # Undocumented AIMD parameter 

419 'mdalpha', # Undocumented AIMD parameter 

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

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

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

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

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

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

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

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

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

429 'qtpz', # Temperature (instanton) 

430 'qftol', # Tolerance (instanton) 

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

432] 

433 

434exp_keys = [ 

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

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

437 'symprec', # precession in symmetry routines 

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

439 # group at UT Austin 

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

441] 

442 

443string_keys = [ 

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

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

446 'metagga', # 

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

448 'system', # name of System 

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

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

451 'localized_basis', # Basis to use in CRPA 

452 'proutine', # Select profiling routine 

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

454] 

455 

456int_keys = [ 

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

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

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

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

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

462 'imix', # specifies density mixing 

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

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

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

466 'ispin', # spin-polarized calculation 

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

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

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

470 'kpar', # k-point parallelization paramater 

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

472 # written 

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

474 'lmaxmix', # 

475 'lorbit', # create PROOUT 

476 'maxmix', # 

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

478 'ngxf', # FFT mesh for charges x 

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

480 'ngyf', # FFT mesh for charges y 

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

482 'ngzf', # FFT mesh for charges z 

483 'nbands', # Number of bands 

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

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

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

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

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

489 'nelmin', 

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

491 # finite differences 

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

493 # nkredx=nkredy=nkredz 

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

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

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

497 'nomega', # number of frequency points 

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

499 'npar', # parallelization over bands 

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

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

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

503 'vdwgr', # extra keyword for Andris program 

504 'vdwrn', # extra keyword for Andris program 

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

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

507 # group at UT Austin 

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

509 # 1=DynMat, 2=Dimer, 3=Lanczos) if ichain > 3, then both 

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

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

512 # and potim = 0.0 

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

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

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

516 'icorelevel', # core level shifts 

517 'clnt', # species index 

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

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

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

521 'nbandsgw', # Number of bands for GW 

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

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

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

525 # by npar 

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

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

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

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

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

531 # response function calc. 

532 'taupar', 

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

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

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

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

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

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

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

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

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

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

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

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

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

546 'ibse', # Type of BSE calculation 

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

548 'naturalo', # Use NATURALO (?) 

549 'nbandsexact', # Undocumented parameter 

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

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

552 'omegagrid', # Undocumented parameter 

553 'telescope', # Undocumented parameter 

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

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

556 'dim', # Undocumented parameter 

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

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

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

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

561 'lmaxmp2', # Undocumented parameter 

562 'switch', # Undocumented dimer parameter 

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

564 'engine', # Undocumented dimer parameter 

565 'restartcg', # Undocumented dimer parameter 

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

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

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

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

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

571 'hills_maxstride', # Undocumented metadynamics parameter 

572 'dvvehistory', # Undocumented parameter 

573 'ipead', # Undocumented parameter 

574 'ngaus', # Undocumented charge fitting parameter 

575 'exxoep', # Undocumented HF parameter 

576 'fourorbit', # Undocumented HF parameter 

577 'model_gw', # Undocumented HF parameter 

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

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

580 'lmaxfockae', # Undocumented HF parameter 

581 'nmaxfockae', # Undocumented HF parameter 

582 'nblock_fock', # Undocumented HF parameter 

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

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

585 'mremove', # Undocumented mixing parameter 

586 'inimix', # Undocumented mixing parameter 

587 'mixpre', # Undocumented mixing parameter 

588 'nelmall', # Undocumented parameter 

589 'nblock', # How frequently to write data 

590 'kblock', # How frequently to write data 

591 'npaco', # Undocumented pair correlation function parameter 

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

593 'irestart', # Undocumented parameter 

594 'nreboot', # Undocumented parameter 

595 'nmin', # Undocumented parameter 

596 'nlspline', # Undocumented parameter 

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

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

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

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

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

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

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

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

605 'nbands_out', # Undocumented QP parameter 

606 'kpts_out', # Undocumented QP parameter 

607 'isp_out', # Undocumented QP parameter 

608 'nomega_out', # Undocumented QP parameter 

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

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

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

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

613 'ncore_in_image1', # Undocumented parameter 

614 'kimages', # Undocumented parameter 

615 'ncores_per_band', # Undocumented parameter 

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

617 'ncrpalow', # Undocumented CRPA parameter 

618 'ncrpahigh', # Undocumented CRPA parameter 

619 'nwlow', # Undocumented parameter 

620 'nwhigh', # Undocumented parameter 

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

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

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

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

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

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

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

628] 

629 

630bool_keys = [ 

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

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

633 # centred at the $\Gamma$ 

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

635 # (KGAMMA=.TRUE.) 

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

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

638 # VASP.5.X) 

639 'lasync', # overlap communcation with calculations 

640 'lcharg', # 

641 'lcorr', # Harris-correction to forces 

642 'ldau', # L(S)DA+U 

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

644 'ldipol', # potential correction mode 

645 'lelf', # create ELFCAR 

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

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

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

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

650 # density 

651 'lplane', # parallelisation over the FFT grid 

652 'lscalapack', # switch off scaLAPACK 

653 'lscalu', # switch of LU decomposition 

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

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

656 'lthomas', # 

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

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

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

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

661 'lwave', # 

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

663 # group at UT Austin 

664 'lclimb', # Turn on CI-NEB 

665 'ltangentold', # Old central difference tangent 

666 'ldneb', # Turn on modified double nudging 

667 'lnebcell', # Turn on SS-NEB 

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

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

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

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

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

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

674 # tensors (vasp 5.2) 

675 'lvdw', # Turns on dispersion correction 

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

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

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

679 # polarizability 

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

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

682 'lsorbit', # Enable spin-orbit coupling 

683 'lsol', # turn on solvation for Vaspsol 

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

685 'interactive', # Enables interactive calculation for VaspInteractive 

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

716 'lmixtau', # Undocumented MetaGGA parameter 

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

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

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

720 'lnabla', # Undocumented parameter 

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

722 'lvel', # Undocumented parameter 

723 'lrpaforce', # Calculate RPA forces 

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

725 'ladder', # Use ladder diagrams 

726 'lfxc', # Use approximate ladder diagrams 

727 'lrsrpa', # Undocumented parameter 

728 'lsingles', # Calculate HF singles 

729 'lfermigw', # Iterate Fermi level 

730 'ltcte', # Undocumented parameter 

731 'ltete', # Undocumented parameter 

732 'ltriplet', # Undocumented parameter 

733 'lfxceps', # Undocumented parameter 

734 'lfxheg', # Undocumented parameter 

735 'l2order', # Undocumented parameter 

736 'lmp2lt', # Undocumented parameter 

737 'lgwlf', # Undocumented parameter 

738 'lusew', # Undocumented parameter 

739 'selfenergy', # Undocumented parameter 

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

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

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

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

744 'fletcher_reeves', # Undocumented dimer parameter 

745 'lidm_selective', # Undocumented dimer parameter 

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

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

748 'dvvminus', # Undocumented parameter 

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

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

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

752 'lchgfit', # Turn on charge fitting 

753 'lgausrc', # Undocumented charge fitting parameter 

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

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

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

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

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

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

760 'shiftred', # Undocumented HF parameter 

761 'hfkident', # Undocumented HF parameter 

762 'oddonly', # Undocumented HF parameter 

763 'evenonly', # Undocumented HF parameter 

764 'lfockaedft', # Undocumented HF parameter 

765 'lsubrot', # Enable subspace rotation diagonalization 

766 'mixfirst', # Mix before diagonalization 

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

768 'lcompat', # Enable "full compatibility" 

769 'lmusic', # "Joke" parameter 

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

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

772 'lorbitalreal', # Undocumented parameter 

773 'lmetagga', # Undocumented parameter 

774 'lspiral', # Undocumented parameter 

775 'lzeroz', # Undocumented parameter 

776 'lmono', # Enable "monopole" corrections 

777 'lrelcore', # Perform relaxed core calculation 

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

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

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

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

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

783 'lrelvol', # Undocumented classical vdW parameter 

784 'lj_only', # Undocumented classical vdW parameter 

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

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

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

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

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

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

791 'lvdw_relvolone', # Undocumented classical vdW parameter 

792 'lberry', # Enable Berry-phase calculation 

793 'lpade_fit', # Undocumented QP parameter 

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

795 'l_wr_moments', # Undocumented parameter 

796 'l_wr_density', # Undocumented parameter 

797 'lkotani', # Undocumented parameter 

798 'ldyson', # Undocumented parameter 

799 'laddherm', # Undocumented parameter 

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

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

802 'ldisentangle', # Disentangle bands in CRPA 

803 'lweighted', # "Weighted" CRPA approach 

804 'luseorth_lcaos', # Use orthogonalized LCAOs in CRPA 

805 'lfrpa', # Use full RPA in CRPA 

806 'lregularize', # Regularize projectors in CRPA 

807 'ldrude', # Include Drude term in CRPA 

808 'ldmatrix', # Undocumented parameter 

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

810 'lhyperfine', # Enable Hyperfine calculation 

811 'lwannier', # Enable Wannier interface 

812 'localize', # Undocumented Wannier parameter 

813 'lintpol_wpot', # Interpolate WPOT for Wannier 

814 'lintpol_orb', # Interpolate orbitals for Wannier 

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

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

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

818 'lintpol_velocity', # Interpolate electron velocity for Wannier 

819 'lintpol_conductivity', # Interpolate conductivity for Wannier 

820 'lwannierinterpol', # Undocumented Wannier parameter 

821 'wanproj', # Undocumented Wannier parameter 

822 'lorbmom', # Undocumented LDA+U parameter 

823 'lwannier90_run', # Undocumented WANNIER90 parameter 

824 'lwrite_wanproj', # Write UWAN files for WANNIER90 

825 'lwrite_unk', # Write UNK files for WANNIER90 

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

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

828 'lrhfatm', # Undocumented HF parameter 

829 'lvpot', # Calculate unscreened potential 

830 'lwpot', # Calculate screened potential 

831 'lwswq', # Undocumented parameter 

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

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

834 'qdo_ins', # Find instanton 

835 'qdo_pre', # Calculate prefactor (instanton) 

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

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

838 'lnbo', # Enable NBO analysis 

839] 

840 

841list_int_keys = [ 

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

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

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

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

846 # (Bucko) 

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

848 'auger_bmax_eeh', # 4 ints | calculations 

849 'auger_bmin_ehh', # 4 ints | 

850 'auger_bmax_ehh', # 4 ints | 

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

852 'kpoint_bse', # 4 ints | Undocumented parameter 

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

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

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

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

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

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

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

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

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

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

863] 

864 

865list_bool_keys = [ 

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

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

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

869] 

870 

871list_float_keys = [ 

872 'dipol', # center of cell for dipol 

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

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

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

876 'magmom', # initial magnetic moments 

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

878 'rwigs', # Wigner-Seitz radii 

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

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

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

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

883 # when a calculation is set up 

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

885 # species (DFT-D2 and DFT-TS) 

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

887 # (DFT-TS) 

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

889 # species (DFT-D2 and DFT-TS) 

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

891 # (DFT-TS) 

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

893 # species (DFT-TS) 

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

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

896 'auger_emax_eeh', # 4 floats | calculations 

897 'auger_emin_ehh', # 4 floats | 

898 'auger_emax_ehh', # 4 floats | 

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

931 'qspiral', # 3 floats | Undocumented parameter 

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

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

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

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

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

937 'ofield_k', # 3 floats | Undocumented parameter 

938 'paripot', # ? floats | Undocumented parameter 

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

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

941] 

942 

943special_keys = [ 

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

945] 

946 

947dict_keys = [ 

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

949 # 'U':4.0, 'J':0.9}, ...} 

950] 

951 

952keys: List[str] = [ 

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

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

955 # 'WEIMIN, EBREAK, DEPER special control tags 

956] 

957 

958 

959class GenerateVaspInput: 

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

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

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

963 xc_defaults = { 

964 'lda': { 

965 'pp': 'LDA' 

966 }, 

967 # GGAs 

968 'blyp': { # https://www.vasp.at/forum/viewtopic.php?p=17234 

969 'pp': 'PBE', 

970 'gga': 'B5', 

971 'aldax': 1.00, 

972 'aggax': 1.00, 

973 'aggac': 1.00, 

974 'aldac': 0.00 

975 }, 

976 'pw91': { 

977 'pp': 'PW91', 

978 'gga': '91' 

979 }, 

980 'pbe': { 

981 'pp': 'PBE', 

982 'gga': 'PE' 

983 }, 

984 'pbesol': { 

985 'gga': 'PS' 

986 }, 

987 'revpbe': { 

988 'gga': 'RE' 

989 }, 

990 'rpbe': { 

991 'gga': 'RP'