Input variables, statistics

This document lists the input variables for ABINIT and three post-processors of ABINIT, in order of number of occurrence in the input files provided with the package.

multibinit

48 tests

• prt_model 56
• ncell 55
• dipdip 52
• dynamics, ntime, temperature 45
• dipdip_prt 38
• ngqpt 22
• coefficients, ncoeff, optcell 21
• dtion, nctime 16
• fit_coeff, fit_iatom, fit_ncoeff 15
• energy_reference, fit_cutoff 13
• randomseed 11
• restartxf, spin_dt, spin_dynamics, spin_init_state, spin_nctime, spin_ntime, spin_temperature 9
• spin_mag_field 7
• efield, efield_type, fit_nfixcoeff 6
• efield_background, fit_fixcoeff 5
• efield_phase, spin_init_qpoint, spin_ntime_pre, spin_write_traj 4
• bound_model, efield_lambda, slc_coupling, spin_damping, spin_init_orientation, spin_init_rotate_axis, spin_projection_qpoint, strtarget 3
• bound_penalty, efield_period, fit_dispterms, spin_sia_add, spin_sia_k1amp, spin_sia_k1dir 2
• analyze_anh_pot, bound_cell, bound_cutoff, bound_factors, bound_option, bound_step, bound_temp, dyn_chksym, dyn_tolsym, efield_gmean, efield_gvel, efield_sigma, fit_factors, fit_generatecoeff, fit_imposecoeff, fit_max_nbody, fit_ncoeff_per_iatom, fit_nimposecoeff, latt_friction, latt_taut, lwf_dt, lwf_dynamics, lwf_init_state, lwf_nctime, lwf_ntime, lwf_taut, lwf_temperature_end, lwf_temperature_nstep, lwf_temperature_start, lwf_var_temperature, ncellmat, nefield, opt_coeff, opt_effpot, opt_ncoeff, spin_calc_thermo_obs, spin_temperature_end, spin_temperature_nstep, spin_temperature_start, spin_var_temperature, test_effpot, test_prt_ph 1
• bmass, bound_anhastrain, bound_maxcoeff, bound_rangepower, bound_spcoupling, fit_anhastrain, fit_bancoeff, fit_efs, fit_initializedata, fit_nbancoeff, fit_rangepower, fit_spc_maxs, fit_spcoupling, fit_tolmsde, fit_tolmsdf, fit_tolmsdfs, fit_tolmsds, fit_weight_t, latt_anharm_pot_fname, latt_harm_pot_fname, latt_pot_fname, latt_taup, latt_test_set_fname, latt_training_set_fname, lwf_constraint, lwf_init_hist_fname, lwf_pot_fname, nnos, nqshft, opt_factors, outdata_prefix, prt_gf_csv, qmass, sel_efs, slc_pot_fname, spin_init_hist_fname, spin_pot_fname, strfact, tolmxf, ts_option 0

optic

14 tests

• broadening, ddkfile, domega, lin_comp, linel_comp, maxomega, nonlin_comp, num_lin_comp, num_linel_comp, num_nonlin_comp, scissor, tolerance, wfkfile 14
• prtlincompmatrixelements 1
• nband_sum 0

anaddb

74 tests

• ifcflag 60
• ngqpt 59
• dipdip, nqshft, q1shft 56
• nph1l 55
• qph1l 54
• brav 49
• ifcout 44
• chneut 42
• dieflag 35
• eivec 33
• ifcana 32
• atifc, natifc 31
• asr 28
• nph2l, qph2l 25
• nqpath, qpath 24
• ng2qpt 21
• thmflag 17
• elphflag, mustar 15
• prtdos 13
• ntemper, temperinc, tempermin 12
• enunit, symdynmat 11
• ndivsm 9
• rfmeth 8
• nchan, ngrids, nwchan, selectz, thmtol 7
• elaflag, instrflag, telphint 6
• ep_keepbands, ifltransport, kptrlatt, nlflag, nsphere, piezoflag, prtnest 5
• ddb_filepath, dipquad, ep_scalprod, output_file, q2shft, quadquad 4
• alphon, dostol, freeze_displ, frmax, frmin, iatprj_bs, lwf_anchor_proj, lwf_disentangle, lwf_ngqpt, lwf_nwann, lwfflag, natprj_bs, nfreq, outdata_prefix, polflag, prtmbm, ramansr, relaxat, relaxstr 3
• elph_fermie, elphsmear, lwf_anchor_qpt, lwf_mu, lwf_sigma, targetpol 2
• a2fsmear, band_gap, dossmear, dossum, ep_b_max, ep_b_min, ep_extrael, ep_nqpt, ep_nspline, ep_prt_yambo, ep_qptlist, flexoflag, gkqwrite, gruns_ddbs, gruns_nddbs, istrfix, lwf_projector, nstrfix, outboltztrap, prt_ifc, prtddb, prtphbands, prtvol, qgrid_type, qrefine, rifcsph, symgkq, thermal_supercell, vs_qrad_tolkms 1
• ddk_filepath, dos_maxmode, dosdeltae, ep_int_gkk, eph_prefix, gkk_filepath, iatfix, kptrlatt_fine, lwf_anchor_ibands, natfix, outscphon, prtbltztrp, prtfsurf, prtsrlr, use_k_fine 0

atdep

44 tests

• brav, multiplicity, natom, natom_unitcell, nstep_max, nstep_min, rcut, temperature, typat, typat_unitcell, xred_unitcell 44
• use_ideal_positions 40
• amu, ntypat, rprimd, znucl 38
• enunit, order 36
• ngqpt2 12
• ngqpt1 11
• bzpath, special_qpt 10
• born_charge, dielec_constant 5
• angle 4
• readifc 3
• bzlength, debug_mode, slice 2
• alloy, together, use_weights 1
• dosdeltae, indata_prefix, outdata_prefix, output_file 0

abinit

1230 tests

• ecut 1314
• nline 1311
• pseudos 1310
• pp_dirpath 1305
• kpt 1303
• natom, typat, znucl 1283
• acell 1281
• ntypat 1273
• nstep 1219
• nband 1161
• xred 1093
• kptopt 1078
• rprim 1060
• ndtset 918
• ngkpt 801
• occ 775
• shiftk 748
• occopt 715
• nshiftk 680
• getwfk 607
• diemac 589
• nkpt 582
• tolwfr 580
• tolvrs 512
• prtden 454
• ixc 436
• nsym 419
• istwfk 399
• pawecutdg 363
• iscf 357
• toldfe 355
• tsmear 346
• structure 318
• prtwf 294
• nsppol 290
• prtvol 278
• getden 266
• enunit 265
• nbdbuf 263
• qpt 248
• tnons 244
• diemix, wtk 241
• nqpt 216
• optdriver 214
• prteig 211
• xcart 210
• rfphon 201
• paral_kgb 198
• symrel 195
• rfdir 175
• spinat 165
• ntime 158
• jdtset 153
• ecutsm 151
• intxc 145
• nspden 131
• nspinor 125
• ionmov 123
• rfelfd 120
• npband, timopt 117
• chksymbreak 114
• ecuteps 113
• kptnrm, vel 107
• toldff, wfoptalg 105
• optforces 101
• tolmxf 99
• chkprim 95
• ngfft 94
• ecutsigx, irdwfk 92
• ecutwfn, optstress 91
• getddk, kptgw, nkptgw 88
• amu 85
• bdgw, spinmagntarget 82
• chksymtnons, rfatpol 81
• kptrlatt 80
• icutcoul 77
• dilatmx 76
• getscr, gw_icutcoul, npfft 75
• dielng, gpu_option, %usepaw 74
• lpawu, usepawu 73
• charge, symsigma 71
• chneut, iomode 70
• asr, np_spkpt, optcell 69
• inclvkb 68
• jpawu, upawu 67
• angdeg 66
• bandpp 65
• dmatpuopt 64
• fftalg 63
• gwpara 59
• nnsclo, pawprtvol 57
• gwcalctyp 55
• natrd 53
• so_psp, udtset 52
• prtdos 48
• ngqpt 45
• cprj_in_memory 43
• berryopt 42
• localrdwf 41
• get1wf, ngfftdg 40
• get1den 39
• spgroup, symmorphi 38
• densfor_pred, getddb, getwfq 37
• awtr, ddb_ngqpt, eph_task 36
• getwfk_filepath, symchi 35
• boxcutmin, densty 34
• icoulomb, mdeg_filter, natfix 33
• iatfix, nfreqim, useylm 32
• brvltt, dmftbandf, dmftbandi, rfstrs 31
• prtpot 30
• dmft_solv, dmftcheck, ppmfrq, usedmft, usexcnhat, vis 29
• dmft_iter, dmft_mxsf, dmft_nwli, dmft_nwlo, dmft_rslf 28
• iprcel, nfreqsp, npsp, usewvl, wvl_hgrid 27
• dtion, efield, ieig2rf, nfreqre, smdelta 26
• autoparal, freqspmax, zcut 25
• getdvdb, pawspnorb, prepanl, rfddk 24
• d3e_pert1_elfd, d3e_pert1_phon, d3e_pert2_elfd, d3e_pert3_elfd, dmatpawu, geoopt, nblock_lobpcg, nimage, usedmatpu, vacuum 23
• getddb_filepath, ntimimage, pawxcdev 22
• dmft_occnd_imag, kptbounds, mixprec, output_file, ph_ngqpt, ratsph 21
• diemixmag, eph_ngqpt_fine, getdvdb_filepath, imgmov, paral_atom, spgroupma, wvl_crmult, wvl_frmult 20
• dmft_dc, elph2_imagden, getdkdk, rcut, rf2_dkdk, tolrff 19
• accuracy, dmftqmc_l, dmftqmc_n, kptrlen, mbpt_sciss, ppmodel, prtphdos, prtvhxc, prtwant, tmesh, tolrde, wvl_bigdft_comp 18
• bs_algorithm, bs_calctype, bs_coulomb_term, bs_coupling, bs_exchange_term, bs_loband, dmftqmc_therm, gwr_task, nscforder, prtebands, tolimg, tolsym, usekden, wvl_nprccg 17
• bs_freq_mesh, freqremax, ixc_sigma, nwfshist, ph_intmeth, prtdensph, prtkpt 16
• bdeigrf, dmftctqmc_gmove, f4of2_sla, getqps, mdtemp, npkpt, pawmixdg, prtvha, prtvxc 15
• bs_haydock_niter, bs_haydock_tol, builtintest, dynimage, eph_intmeth, fftgw, gw_qprange, istatr, magcon_lambda, ndivsm, qptopt 14
• cellcharge, constraint_kind, diecut, npulayit, pawcpxocc, prt1dm, ratsm, tolwfr_diago, w90iniprj 13
• getden_filepath, getxred, iqpt, ixcrot, nbandkss, nucdipmom, orbmag, ortalg, pawprtdos, prtgsr, prtkden, prtsuscep 12
• boxcenter, gwr_boxcutmin, gwr_ntau, gwr_sigma_algo, kssform, mdf_epsinf, ndivk, nonlinear_info, positron, use_gemm_nonlop, w90prtunk 11
• dmftctqmc_order, eph_frohl_ntheta, fockdownsampling, fxcartfactor, getdelfd, getdkde, gwcomp, gwencomp, ixcpositron, nbandhf, nkpthf, nphf, ph_nqpath, ph_qpath, rf2_dkde, rmm_diis, sigma_erange, usepead 10
• chkdilatmx, efmas, efmas_bands, efmas_ntheta, getwfkfine, iatsph, irdscr, nloc_alg, outdata_prefix, pawovlp, posocc, prepalw, rhoqpmix, shiftq, spgaxor, strfact 9
• chrgat, diegap, dielam, dipdip, dmft_t2g, dtele, efmas_calc_dirs, efmas_dirs, efmas_n_dirs, getgstore_filepath, getxcart, gwmem, lambsig, mixalch, mqgrid, natsph, nnsclohf, npimage, ntypalch, nucefg, pawnphi, pawntheta, plowan_bandf, plowan_bandi, plowan_compute, plowan_iatom, plowan_lcalc, plowan_natom, plowan_nbl, plowan_projcalc, prtvolimg, quadmom, wfk_task 8
• bdberry, bs_hayd_term, dmft_read_occnd, freqspmin, indata_prefix, isecur, mqgriddg, nomegasi, nshiftq, pawoptmix, spnorbscl, tfkinfunc, tmpdata_prefix, vdw_xc 7
• dmft_wanorthnorm, dmftctqmc_basis, dmftctqmc_check, dmftctqmc_correl, dmftctqmc_grnns, dmftctqmc_meas, dmftctqmc_mov, dmftctqmc_mrka, dmftqmc_seed, eph_doping, fockoptmix, freqremin, friction, getpot_filepath, imgwfstor, nomegasf, pawfatbnd, posnstep, prtgeo, scalecart, sigma_ngkpt, spmeth, td_restart, tphysel, ucrpa 6
• bs_interp_kmult, bs_interp_mode, d3e_pert1_atpol, ddamp, dmftctqmc_config, einterp, eph_fsewin, eph_fsmear, eph_stern, getcell, gw1rdm, hyb_mixing, irdddk, irdwfq, kberry, lw_qdrpl, mixesimgf, nucfc, ph_ndivsm, prepgkk, prtefmas, prtevk, prtgkk, prtnabla, prtnest, restartxf, td_exp_order, ucrpa_bands, use_nonscf_gkk, wvl_ngauss 5
• bfield, bs_interp_method, bs_nstates, chebfi_oracle, cprj_update_lvl, dfield, dmft_entropy, dmft_nlambda, effmass_free, eph_extrael, fft_count, getbseig, getbsreso, gpu_linalg_limit, gpu_nl_splitsize, gwgamma, iprcfc, irandom, irdbsreso, irdden, jellslab, macro_uj, mep_solver, nberry, nctime, nonlop_ylm_count, nppert, oracle_factor, oracle_min_occ, paral_rf, pawoptosc, ph_wstep, pitransform, postoldfe, prteliash, prtgden, prtlden, prtphbands, prtvclmb, prtvpsp, rfmagn, sigma_shiftk, slabwsrad, slabzbeg, slabzend, strprecon, strtarget, td_propagator, td_prtstr, use_slk, vdw_tol, vpq_aseed, vpq_avg_g, vpq_gpr_energy, vpq_nstates, vpq_nstep, vpq_pkind, vpq_tolgrs 4
• chkexit, d3e_pert1_dir, d3e_pert2_dir, d3e_pert3_dir, dmft_tolfreq, dmftctqmc_triqs_nleg, eph_frohlichm, expert_user, fband, fermie_nest, frzfermi, getefmas, getkerange_filepath, getsigeph_filepath, getwfkfine_filepath, gpu_devices, gstore_cplex, gstore_kzone, gstore_qzone, gw_customnfreqsp, gw_freqsp, gwr_ucsc_batch, hyb_mixing_sr, iatcon, iatfixz, irdqps, ivalence, lw_flexo, mep_mxstep, moldyn, natcon, natfixz, nc_xccc_gspace, nconeq, neb_algo, nkpath, nobj, npspinor, objaat, objan, objarf, objatr, pawujat, pawujv, ph_nqshift, ph_qshift, ph_smear, posdoppler, prtatlist, prtcurrent, prtelf, prtstm, recefermi, recnpath, recnrec, recptrott, recrcut, rectolden, red_efield, rfstrs_ref, %rprimd, sigma_nshiftk, spgorig, td_ef_type, td_ef_tzero, tim1rev, vcutgeo, vdw_nfrag, vdw_supercell, vdw_typfrag, wfmix, wtatcon, x1rdm 3
• atvshift, bmass, chempot, cpus, ddb_shiftq, delayperm, dmft_charge_prec, dosdeltae, eph_fermie, eph_phrange, f6of2_sla, getgam_eig2nkq, getkden, getocc, getsuscep, getvpq, getvpq_filepath, gpu_nl_distrib, gstore_brange, gstore_erange, gwls_band_index, gwls_kmax_complement, gwls_recycle, gwls_stern_kmax, gwr_chi_algo, gwr_np_kgts, gwrpacorr, hyb_range_dft, hyb_range_fock, iatfixx, iatfixy, irdbseig, irdddb, irdkden, irdsuscep, istatimg, maxestep, maxnsym, natfixx, natfixy, natvshift, nbdblock, nloc_mem, nnos, np_slk, nzchempot, objaax, objaro, objbat, objbn, objbrf, objbtr, omegasimax, plowan_it, plowan_nt, plowan_realspace, prtbltztrp, prtcif, prtdosm, prtfsurf, prtkbff, qmass, qprtrb, %qptn, qptnrm, recgratio, red_dfield, red_efieldbar, rfmeth, rifcsph, rmm_diis_savemem, signperm, symafm, td_scnmax, td_scthr, tolcum, vpq_mesh_fact, vprtrb, wfinit, xc_taupos, xg_nonlop_option 2
• adpimd, adpimd_gamma, algalch, auxc_ixc, auxc_scal, berrysav, berrystep, brav, bs_interp_m3_width, bs_interp_prep, bs_interp_rl_nb, bxctmindg, cd_customnimfrqs, cd_frqim_method, cd_full_grid, cd_halfway_freq, cd_imfrqs, cd_max_freq, chkparal, cineb_start, d3e_pert2_atpol, d3e_pert2_phon, d3e_pert3_atpol, d3e_pert3_phon, dfpt_sciss, dmatudiag, dmft_tollc, dvdb_add_lr, dvdb_qdamp, dvdb_rspace_cell, efmas_deg, efmas_deg_tol, efmas_dim, eph_ahc_type, eph_fix_korq, eph_fix_wavevec, eph_mustar, eph_path_brange, eph_phrange_w, eph_phwinfact, eph_prtscratew, eph_restart, eph_tols_idelta, eph_transport, eshift, esmear, exchmix, exchn2n3d, extfpmd_nband, extfpmd_nbcut, extfpmd_nbdbuf, extrapwf, ffnl_lw, fftcache, freqim_alpha, frictionbar, ga_fitness, ga_n_rules, ga_opt_percent, ga_rules, genafm, getscr_filepath, getwfq_filepath, goprecon, goprecprm, gpu_thread_limit, gstore_kfilter, gstore_with_vk, gw_frqim_inzgrid, gw_frqre_inzgrid, gw_frqre_tangrid, gw_invalid_freq, gw_nqlwl, gw_qlwl, gw_sigxcore, gwaclowrank, gwgmcorr, gwls_correlation, gwls_diel_model, gwls_exchange, gwls_first_seed, gwls_kmax_analytic, gwls_kmax_numeric, gwls_kmax_poles, gwls_list_proj_freq, gwls_model_parameter, gwls_n_proj_freq, gwls_npt_gauss_quad, gwls_nseeds, gwls_print_debug, gwr_nstep, gwr_tolqpe, iboxcut, ibte_abs_tol, ibte_alpha_mix, ibte_niter, ibte_prep, ird1wf, irdchkprdm, irdwfkfine, istatshft, jfielddir, ldaminushalf, lexexch, lotf_classic, lotf_nitex, lotf_nneigx, lotf_version, lw_natopt, magconon, max_ncpus, mdwall, mem_test, natsph_extra, neb_cell_algo, neb_spring, %nelect, nomegasrd, noseinert, npvel, nqfd, nqptdm, objbax, objbro, omegasrdmax, optdcmagpawu, optnlxccc, pawlcutd, pawlmix, pawnhatxc, pawnzlm, pawprtwf, pawstgylm, pawujrad, pawusecp, pimass, pimd_constraint, polcen, postoldff, prt_lorbmag, prtbbb, prtchkprdm, prtdipole, prtfull1wf, prtphsurf, prtposcar, prtprocar, prtpsps, prtspcur, prtwf_full, prtxml, ptcharge, pvelmax, pw_unbal_thresh, qptdm, qptrlatt, random_atpos, ratsph_extra, rectesteg, rf2_pert1_dir, rf2_pert2_dir, sigma_bsum_range, slk_rankpp, spbroad, stmbias, string_algo, supercell_latt, symv1scf, td_ef_induced_vecpot, td_maxene, td_mexcit, tfw_toldfe, tl_nprccg, tl_radius, tolmxde, transport_ngkpt, ucrpa_window, use_oldchi, useexexch, useextfpmd, usepotzero, useria, vaclst, vacnum, vacwidth, vdw_tol_3bt, vloc_rcut, vpq_nstep_ort, vpq_translate, vpq_trvec, write_files, wtq, xc_denpos, xc_tb09_c, xredsph_extra, xyzfile, zeemanfield 1
• bs_eh_cutoff, cd_subset_freq, cpuh, cpum, diismemory, dipquad, dmft_kspectral_func, eph_ecutosc, eph_np_pqbks, eph_use_ftinterp, field_red, fock_icutcoul, ga_algor, getabiwan, getabiwan_filepath, getbscoup, getdrhodb, getdrhodb_filepath, getgwan, getgwan_filepath, gethaydock, getvel, gpu_kokkos_nthrd, gstore_gmode, gwpt_np_wpqbks, gwr_max_hwtene, gwr_rpa_ncut, hmcsst, hmctt, invovl_blksliced, ird1den, irdbscoup, irddrhodb, irddvdb, irdefmas, irdhaydock, irdvdw, %kptns, %kptns_hf, %mband, %mgfft, %mgfftdg, %mpw, %natpawu, ncout, %ndynimage, %nfft, %nfftdg, nfreqmidm, normpawu, %npspalch, %npweps, npwkss, %npwsigx, %npwwfn, %ntyppure, papiopt, pawcross, pawprt_b, pawprt_k, pawprtden, pawsushat, prepscphon, prtddb, prthist, prtvdw, %ptgroupma, quadquad, rfuser, scphon_supercell, scphon_temp, symdynmat, td_ef_ezero, td_ef_pol, %usefock, %userec, userib, useric, userid, userie, userra, userrb, userrc, userrd, userre, vdw_df_acutmin, vdw_df_aratio, vdw_df_damax, vdw_df_damin, vdw_df_dcut, vdw_df_dratio, vdw_df_dsoft, vdw_df_gcut, vdw_df_ndpts, vdw_df_ngpts, vdw_df_nqpts, vdw_df_nrpts, vdw_df_nsmooth, vdw_df_phisoft, vdw_df_qcut, vdw_df_qratio, vdw_df_rcut, vdw_df_rsoft, vdw_df_threshold, vdw_df_tolerance, vdw_df_tweaks, vdw_df_zab, vel_cell, vpq_gpr_length, vpq_interp, vpq_mix_fact, vpq_select, %xclevel, %ziontypat 0

aim

5 tests

• atom, crit, gpsurf, inpt, irho, maxatd, nphi, ntheta, surf 5
• maxcpd, nsa, nsb, nsc, phimax, thetamax 4
• lgrad, lgrad2, lstep, lstep2 3
• atrad, radstp, ratmin 2
• dpclim, ivol 1
• coff1, coff2, denout, dltyp, foldep, follow, folstp, lapout, ngrid, phimin, rsurdir, rsurf, scal, thetamin, vpts 0