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

40 tests

• prt_model 54
• ncell 47
• dipdip 44
• dynamics, ntime, temperature 39
• dipdip_prt 36
• coefficients, ncoeff 19
• nctime, ngqpt 16
• optcell 15
• fit_coeff, fit_iatom, fit_ncoeff 13
• energy_reference, fit_cutoff, randomseed 11
• dtion 10
• spin_dt, spin_dynamics, spin_init_state, spin_nctime, spin_ntime, spin_temperature 9
• spin_mag_field 7
• fit_nfixcoeff 6
• fit_fixcoeff 5
• spin_init_qpoint, spin_ntime_pre, spin_write_traj 4
• bound_model, restartxf, slc_coupling, spin_damping, spin_init_orientation, spin_init_rotate_axis, spin_projection_qpoint, strtarget 3
• bound_penalty, fit_dispterms, spin_sia_add, spin_sia_k1amp, spin_sia_k1dir 2
• analyze_anh_pot, bound_cell, bound_cutoff, bound_factors, bound_step, bound_temp, dyn_chksym, dyn_tolsym, fit_factors, fit_generatecoeff, fit_imposecoeff, 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, 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, dipdip_range, 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, 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

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

abinit

1104 tests

• ecut 1188
• nline 1185
• pp_dirpath, pseudos 1184
• kpt 1178
• natom, typat, znucl 1163
• acell 1161
• ntypat 1153
• nstep 1104
• nband 1037
• xred 979
• kptopt 965
• rprim 947
• ndtset 807
• ngkpt 712
• occ 682
• shiftk 663
• occopt 637
• nshiftk 597
• getwfk 561
• diemac 559
• tolwfr 554
• nkpt 551
• tolvrs 415
• ixc 400
• nsym 399
• prtden 391
• iscf 346
• toldfe 340
• tsmear 324
• istwfk 312
• structure 306
• pawecutdg 270
• prtvol 257
• getden 253
• enunit 240
• wtk 239
• diemix, nsppol 236
• prtwf 233
• qpt 232
• tnons 220
• nbdbuf 215
• nqpt 210
• xcart 200
• rfphon 193
• symrel 192
• optdriver 188
• rfdir 171
• paral_kgb 168
• prteig 154
• spinat 153
• ecutsm 146
• intxc 145
• ntime 144
• ionmov 141
• nspden 119
• rfelfd 116
• timopt 114
• nspinor 110
• ecuteps 108
• kptnrm 107
• vel 105
• jdtset, toldff 103
• chksymbreak 102
• tolmxf 98
• irdwfk 91
• ecutsigx 89
• ecutwfn 87
• kptgw, nkptgw 86
• getddk 83
• amu 82
• chkprim, rfatpol 81
• bdgw 80
• getscr, icutcoul 75
• dielng, gw_icutcoul 73
• dilatmx 71
• symsigma 70
• chneut, kptrlatt, optforces 69
• asr, inclvkb, ngfft 68
• optcell 67
• charge 66
• optstress, %usepaw 63
• angdeg, lpawu, usepawu 62
• gwpara 59
• spinmagntarget 58
• chksymtnons, npband 57
• jpawu, upawu 56
• gwcalctyp 55
• dmatpuopt 53
• natrd, nnsclo 52
• bandpp 51
• npfft, so_psp, udtset 50
• np_spkpt 47
• iomode 44
• prtdos 42
• berryopt, localrdwf, pawprtvol 41
• wfoptalg 40
• fftalg, get1den, get1wf 38
• densfor_pred, getwfq 37
• awtr, spgroup 36
• ngqpt, symchi, symmorphi 35
• densty 34
• icoulomb, natfix 33
• iatfix, nfreqim 32
• boxcutmin, brvltt, ppmfrq, prtpot, rfstrs 29
• useylm 28
• getddb, iprcel, npsp, usewvl, wvl_hgrid 27
• ddb_ngqpt, dmftbandf, dmftbandi, eph_task, gpu_option, ieig2rf, nfreqre, smdelta 26
• efield 25
• dmft_solv, dmftcheck, usedmft, vis, zcut 24
• autoparal, d3e_pert1_elfd, d3e_pert1_phon, d3e_pert2_elfd, d3e_pert3_elfd, dmft_iter, dmft_mxsf, dmft_nwli, dmft_nwlo, dmft_rslf, nfreqsp, pawxcdev, vacuum 23
• dtion, nimage, output_file, prepanl, usexcnhat 22
• freqspmax, ntimimage 21
• mixprec, ratsph, spgroupma, wvl_crmult, wvl_frmult 20
• elph2_imagden, getwfk_filepath, imgmov, kptbounds 19
• accuracy, getdkdk, getdvdb, kptrlen, mbpt_sciss, ppmodel, prtvhxc, prtwant, rf2_dkdk, rfddk, wvl_bigdft_comp 18
• bs_algorithm, bs_calctype, bs_coulomb_term, bs_coupling, bs_exchange_term, bs_loband, dmft_dc, dmft_occnd_imag, nscforder, ph_ngqpt, prtphdos, rcut, tmesh, tolrff, wvl_nprccg 17
• bs_freq_mesh, dmatpawu, dmftqmc_l, dmftqmc_n, eph_ngqpt_fine, freqremax, ixc_sigma, nwfshist, paral_atom, pawspnorb, prtdensph, prtkpt, tolimg, usedmatpu 16
• bdeigrf, diemixmag, dmftqmc_therm, getqps, pawmixdg, ph_intmeth, prtvha, prtvxc, tolsym 15
• bs_haydock_niter, bs_haydock_tol, builtintest, eph_intmeth, f4of2_sla, fftgw, getdvdb_filepath, istatr, ngfftdg, qptopt, usekden 14
• cellcharge, diecut, dynimage, getddb_filepath, magcon_lambda, npkpt, prt1dm, tolrde, w90iniprj 13
• constraint_kind, gw_qprange, iqpt, ixcrot, nbandkss, npulayit, ortalg, prtsuscep, ratsm 12
• boxcenter, getxred, gwr_task, kssform, mdf_epsinf, mdtemp, ndivk, ndivsm, positron, prtkden, w90prtunk 11
• dmftctqmc_gmove, fockdownsampling, getdelfd, getdkde, gwcomp, gwencomp, ixcpositron, nphf, outdata_prefix, rf2_dkde, rmm_diis, usepead 10
• fxcartfactor, getwfkfine, iatsph, irdscr, nloc_alg, nonlinear_info, pawcpxocc, posocc, rhoqpmix, shiftq, sigma_erange, strfact, tolwfr_diago 9
• chkdilatmx, diegap, dielam, dmft_t2g, dmftctqmc_order, efmas, efmas_bands, efmas_ntheta, getxcart, gwmem, gwr_boxcutmin, gwr_ntau, gwr_sigma_algo, indata_prefix, mixalch, mqgrid, natsph, nbandhf, nkpthf, npimage, ntypalch, nucdipmom, nucefg, orbmag, ph_nqpath, ph_qpath, plowan_bandf, plowan_bandi, plowan_compute, plowan_iatom, plowan_lcalc, plowan_natom, plowan_nbl, plowan_projcalc, prepalw, quadmom, spgaxor, tmpdata_prefix, use_gemm_nonlop, wfk_task 8
• bdberry, bs_hayd_term, chrgat, efmas_calc_dirs, efmas_dirs, efmas_n_dirs, freqspmin, isecur, mqgriddg, nnsclohf, nomegasi, nshiftq, pawoptmix, pawovlp, tfkinfunc, vdw_xc 7
• dipdip, eph_frohl_ntheta, freqremin, getden_filepath, imgwfstor, lambsig, nomegasf, pawfatbnd, pawprtdos, posnstep, prtgeo, prtvolimg, scalecart, sigma_ngkpt, spmeth, spnorbscl, tphysel, ucrpa 6
• bs_interp_kmult, bs_interp_mode, d3e_pert1_atpol, ddamp, dmft_read_occnd, dmft_wanorthnorm, einterp, eph_doping, eph_fsewin, eph_fsmear, fockoptmix, getcell, gw1rdm, hyb_mixing, irdddk, irdwfq, kberry, mixesimgf, nucfc, pawnphi, pawntheta, prepgkk, prtebands, prtgkk, prtnabla, prtnest, ucrpa_bands, use_nonscf_gkk, wvl_ngauss 5
• bfield, bs_interp_method, bs_nstates, cprj_update_lvl, dfield, dmftctqmc_basis, dmftctqmc_check, dmftctqmc_config, dmftctqmc_correl, dmftctqmc_grnns, dmftctqmc_meas, dmftctqmc_mov, dmftctqmc_mrka, dmftqmc_seed, eph_extrael, eph_stern, fft_count, getbseig, getbsreso, getpot_filepath, gpu_linalg_limit, gwgamma, iprcfc, irdbsreso, irdden, jellslab, lw_qdrpl, macro_uj, nberry, nblock_lobpcg, nonlop_ylm_count, nppert, paral_rf, pawoptosc, postoldfe, prtefmas, prtgden, prtgsr, prtlden, prtvclmb, prtvpsp, rfmagn, sigma_shiftk, slabwsrad, slabzbeg, slabzend, strprecon, use_slk, vdw_tol 4
• chkexit, d3e_pert1_dir, d3e_pert2_dir, d3e_pert3_dir, dmft_entropy, dmft_nlambda, dmft_tolfreq, dmftctqmc_triqs_nleg, effmass_free, eph_frohlichm, expert_user, fband, fermie_nest, frzfermi, getefmas, getkerange_filepath, getwfkfine_filepath, gpu_devices, gw_customnfreqsp, gw_freqsp, gwr_ucsc_batch, hyb_mixing_sr, iatcon, iatfixz, irdqps, ivalence, lw_flexo, mep_mxstep, mep_solver, natcon, natfixz, nc_xccc_gspace, nconeq, nobj, npspinor, objaat, objan, objarf, objatr, pawujat, pawujv, ph_ndivsm, ph_wstep, posdoppler, prtatlist, prtelf, prteliash, prtphbands, prtstm, recefermi, recnpath, recnrec, recptrott, recrcut, rectolden, red_efield, restartxf, rfstrs_ref, %rprimd, sigma_nshiftk, spgorig, strtarget, tim1rev, vcutgeo, vdw_nfrag, vdw_supercell, vdw_typfrag, wfmix, wtatcon, x1rdm 3
• atvshift, chempot, cpus, ddb_shiftq, delayperm, dmft_charge_prec, dosdeltae, eph_fermie, eph_phrange, friction, getgam_eig2nkq, getgstore_filepath, getkden, getocc, getsigeph_filepath, getsuscep, 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, irandom, irdbseig, irdddb, irdkden, irdsuscep, istatimg, maxestep, maxnsym, natfixx, natfixy, natvshift, nbdblock, nctime, neb_algo, nkpath, nnos, np_slk, nzchempot, objaax, objaro, objbat, objbn, objbrf, objbtr, omegasimax, ph_nqshift, ph_qshift, ph_smear, pitransform, 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, vprtrb, wfinit, xc_taupos 2
• adpimd, adpimd_gamma, algalch, auxc_ixc, auxc_scal, berrysav, berrystep, bmass, 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_qcache_mb, dvdb_qdamp, dvdb_rspace_cell, efmas_deg, efmas_deg_tol, efmas_dim, eph_ahc_type, eph_mustar, eph_phrange_w, eph_phwinfact, eph_prtscratew, eph_restart, eph_tols_idelta, eph_transport, eshift, esmear, exchmix, exchn2n3d, extfpmd_nbcut, extfpmd_nbdbuf, extrapwf, f6of2_sla, ffnl_lw, fftcache, freqim_alpha, ga_fitness, ga_n_rules, ga_opt_percent, ga_rules, genafm, getscr_filepath, getwfq_filepath, goprecon, goprecprm, gstore_brange, gstore_cplex, gstore_erange, gstore_kfilter, gstore_kzone, gstore_qzone, 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_spring, %nelect, nloc_mem, 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_maxene, td_mexcit, tfw_toldfe, tl_nprccg, tl_radius, tolcum, tolmxde, transport_ngkpt, ucrpa_window, use_oldchi, useexexch, useextfpmd, usepotzero, useria, vaclst, vacnum, vacwidth, vdw_tol_3bt, vloc_rcut, write_files, wtq, xc_denpos, xc_tb09_c, xredsph_extra, xyzfile, zeemanfield 1
• bs_eh_cutoff, cd_subset_freq, %cprj_in_memory, cpuh, cpum, diismemory, dipquad, dmft_kspectral_func, eph_ecutosc, eph_np_pqbks, eph_use_ftinterp, field_red, fock_icutcoul, ga_algor, getbscoup, gethaydock, getvel, gpu_kokkos_nthrd, gpu_nl_distrib, gpu_nl_splitsize, gstore_gmode, gwr_max_hwtene, gwr_regterm, gwr_rpa_ncut, hmcsst, hmctt, invovl_blksliced, ird1den, irdbscoup, 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, prtevk, prthist, prtvdw, %ptgroupma, quadquad, rfuser, scphon_supercell, scphon_temp, symdynmat, %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, %xclevel, %ziontypat 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

atdep

42 tests

• brav, multiplicity, natom, natom_unitcell, nstep_max, nstep_min, rcut, temperature, typat, typat_unitcell, xred_unitcell 42
• use_ideal_positions 40
• amu, ntypat, rprimd 38
• enunit, order 36
• ngqpt1 11
• bzpath 10
• ngqpt2 9
• born_charge, dielec_constant 5
• angle 4
• readifc 3
• slice 2
• alloy, bzlength, together, use_weights 1
• dosdeltae 0

anaddb

76 tests

• ifcflag 62
• ngqpt 61
• dipdip, nqshft, q1shft 58
• nph1l 57
• qph1l 56
• brav 51
• ifcout 46
• chneut 44
• dieflag 37
• eivec 35
• ifcana 34
• atifc, natifc 33
• asr 28
• nqpath, qpath 26
• nph2l, qph2l 25
• ng2qpt 21
• elphflag, mustar, thmflag 17
• ntemper, temperinc, tempermin 14
• prtdos 13
• enunit, symdynmat 11
• ndivsm 9
• rfmeth 8
• ep_keepbands, ifltransport, kptrlatt, nchan, ngrids, nwchan, prtnest, selectz, thmtol 7
• elaflag, ep_scalprod, instrflag, telphint 6
• ddb_filepath, freeze_displ, iatprj_bs, natprj_bs, nlflag, nsphere, output_file, piezoflag 5
• dipquad, outdata_prefix, q2shft, quadquad 4
• alphon, band_gap, dostol, ep_extrael, frmax, frmin, lwf_anchor_proj, lwf_disentangle, lwf_ngqpt, lwf_nwann, lwfflag, nfreq, polflag, prtmbm, ramansr, relaxat, relaxstr 3
• elph_fermie, elphsmear, lwf_anchor_qpt, lwf_mu, lwf_sigma, targetpol 2
• a2fsmear, ddk_filepath, dossmear, dossum, ep_b_max, ep_b_min, ep_nqpt, ep_nspline, ep_prt_yambo, ep_qptlist, eph_prefix, flexoflag, gkk_filepath, 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
• dos_maxmode, dosdeltae, ep_int_gkk, iatfix, kptrlatt_fine, lwf_anchor_ibands, natfix, outscphon, prtbltztrp, prtfsurf, prtsrlr, use_k_fine 0