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

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

76 tests

• ifcflag 62
• ngqpt 61
• dipdip, nph1l, nqshft, q1shft 58
• qph1l 57
• brav 51
• ifcout 46
• chneut 44
• dieflag 37
• eivec 35
• ifcana 34
• atifc, natifc 33
• asr 28
• nph2l, nqpath, qpath, qph2l 25
• ng2qpt 21
• elphflag, mustar, thmflag 17
• ntemper, temperinc, tempermin 14
• prtdos 13
• enunit, symdynmat 11
• ndivsm, rfmeth 8
• ep_keepbands, ifltransport, kptrlatt, nchan, ngrids, nwchan, prtnest, selectz, thmtol 7
• elaflag, ep_scalprod, instrflag, telphint 6
• freeze_displ, iatprj_bs, natprj_bs, nlflag, nsphere, piezoflag 5
• dipquad, 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
• ddb_filepath, elph_fermie, elphsmear, lwf_anchor_qpt, lwf_mu, lwf_sigma, output_file, 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, outdata_prefix, 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

atdep

41 tests

• brav, multiplicity, natom, natom_unitcell, nstep_max, nstep_min, rcut, temperature, typat, typat_unitcell, xred_unitcell 41
• use_ideal_positions 39
• amu, ntypat, rprimd 37
• enunit, order 35
• ngqpt1 11
• bzpath 10
• ngqpt2 9
• born_charge, dielec_constant 5
• angle, readifc 3
• slice 2
• alloy, bzlength, together, use_weights 1
• dosdeltae 0

abinit

1038 tests

• ecut 1121
• nline 1118
• pp_dirpath, pseudos 1117
• kpt 1111
• natom, typat, znucl 1096
• acell 1094
• ntypat 1086
• nstep 1047
• nband 972
• xred 917
• kptopt 909
• rprim 885
• ndtset 757
• ngkpt 668
• occ 629
• shiftk 624
• occopt 596
• nshiftk 559
• diemac 534
• getwfk 529
• nkpt, tolwfr 527
• ixc 389
• tolvrs 377
• nsym 367
• prtden 360
• iscf 335
• toldfe 320
• tsmear 302
• structure 294
• istwfk 276
• prtvol 243
• getden 238
• wtk 237
• enunit 235
• pawecutdg 230
• diemix, qpt 228
• nsppol 223
• tnons 213
• nbdbuf 208
• nqpt 206
• prtwf 202
• xcart 195
• rfphon 188
• symrel 184
• optdriver 169
• rfdir 160
• ecutsm, intxc 144
• spinat 143
• paral_kgb 142
• ntime 141
• ionmov 138
• prteig 129
• rfelfd 111
• nspden 107
• kptnrm 106
• toldff 102
• vel 101
• jdtset, nspinor 98
• ecuteps 97
• tolmxf 94
• timopt 92
• irdwfk 88
• ecutwfn 87
• kptgw, nkptgw 82
• ecutsigx 81
• amu, chksymbreak 80
• getddk 79
• bdgw, rfatpol 76
• getscr 75
• dilatmx, symsigma 70
• dielng 69
• icutcoul 68
• chkprim, gw_icutcoul, inclvkb 67
• ngfft, optcell 66
• kptrlatt 65
• charge 64
• angdeg 61
• gwpara 59
• %usepaw 57
• lpawu, usepawu 56
• gwcalctyp 55
• spinmagntarget 54
• chksymtnons, natrd 52
• nnsclo 51
• optforces, so_psp 50
• jpawu, upawu 49
• udtset 48
• dmatpuopt 47
• optstress 44
• localrdwf, prtdos 41
• berryopt 40
• pawprtvol 39
• densfor_pred, getwfq 37
• awtr, npband, spgroup 36
• symchi 35
• get1den, get1wf, ngqpt 34
• densty, fftalg, icoulomb, natfix 33
• iatfix, nfreqim, npfft 32
• brvltt, ppmfrq, symmorphi 29
• prtpot, rfstrs 28
• getddb, iomode, iprcel, usewvl, wvl_hgrid 27
• ddb_ngqpt, eph_task, ieig2rf, nfreqre, smdelta 26
• efield 25
• dmftbandf, dmftbandi 24
• d3e_pert1_elfd, d3e_pert1_phon, d3e_pert2_elfd, d3e_pert3_elfd, npsp, zcut 23
• dmft_solv, dmftcheck, dtion, nimage, prepanl, usedmft, vacuum, vis 22
• boxcutmin, dmft_iter, dmft_mxsf, dmft_nwli, dmft_nwlo, dmft_rslf, ntimimage, useylm 21
• ratsph, spgroupma, wvl_crmult, wvl_frmult 20
• bandpp, elph2_imagden, imgmov 19
• getdvdb, kptbounds, kptrlen, mbpt_sciss, output_file, ppmodel, prtvhxc, wvl_bigdft_comp 18
• accuracy, autoparal, bs_algorithm, bs_calctype, bs_coulomb_term, bs_coupling, bs_exchange_term, bs_loband, dmft_occnd_imag, nscforder, pawxcdev, ph_ngqpt, prtphdos, tmesh, wvl_nprccg 17
• bs_freq_mesh, eph_ngqpt_fine, freqremax, ixc_sigma, nwfshist, prtdensph, prtkpt, rcut, tolimg, usexcnhat, wfoptalg 16
• bdeigrf, dmft_dc, getqps, getwfk_filepath, mixprec, pawmixdg, pawspnorb, ph_intmeth, prtvha, prtvxc, prtwant, tolsym 15
• bs_haydock_niter, bs_haydock_tol, builtintest, diemixmag, dmatpawu, dmftqmc_l, dmftqmc_n, eph_intmeth, f4of2_sla, fftgw, getdkdk, getdvdb_filepath, istatr, nfreqsp, rf2_dkdk, tolrff, usedmatpu 14
• cellcharge, diecut, dmftqmc_therm, dynimage, getddb_filepath, magcon_lambda, prt1dm, qptopt, rfddk, tolrde, usekden 13
• constraint_kind, freqspmax, ixcrot, nbandkss, ngfftdg, npulayit, ortalg, ratsm 12
• boxcenter, getxred, iqpt, kssform, mdf_epsinf, mdtemp, ndivk, positron 11
• fockdownsampling, getdelfd, getdkde, gw_qprange, gwcomp, gwencomp, ixcpositron, ndivsm, nphf, paral_atom, rf2_dkde, usepead, w90iniprj, w90prtunk 10
• fxcartfactor, getwfkfine, iatsph, irdscr, nloc_alg, nonlinear_info, posocc, prtkden, rhoqpmix, sigma_erange, strfact 9
• chkdilatmx, diegap, dielam, dmft_t2g, dmftctqmc_gmove, efmas, efmas_bands, efmas_ntheta, getxcart, gwmem, mixalch, mqgrid, natsph, nbandhf, nkpthf, npimage, ntypalch, nucefg, ph_nqpath, ph_qpath, plowan_bandf, plowan_bandi, plowan_compute, plowan_iatom, plowan_lcalc, plowan_natom, plowan_nbl, plowan_projcalc, quadmom, shiftq, spgaxor, use_gemm_nonlop 8
• bdberry, bs_hayd_term, chrgat, efmas_calc_dirs, efmas_dirs, efmas_n_dirs, freqspmin, isecur, mqgriddg, nnsclohf, nomegasi, pawoptmix, pawovlp, tfkinfunc, use_gpu_cuda, vdw_xc 7
• asr, dipdip, dmftctqmc_order, freqremin, imgwfstor, nomegasf, nshiftq, pawfatbnd, pawprtdos, posnstep, prtgeo, prtvolimg, sigma_ngkpt, spmeth, ucrpa, wfk_task 6
• bs_interp_kmult, bs_interp_mode, d3e_pert1_atpol, ddamp, dmft_read_occnd, dmft_wanorthnorm, einterp, eph_fsewin, eph_fsmear, fockoptmix, gw1rdm, hyb_mixing, indata_prefix, irdddk, irdwfq, kberry, mixesimgf, nucfc, outdata_prefix, pawnphi, pawntheta, prepgkk, prtgkk, prtnabla, prtnest, prtsuscep, rmm_diis, scalecart, tphysel, ucrpa_bands, use_nonscf_gkk, wvl_ngauss 5
• bfield, bs_interp_method, bs_nstates, chneut, cprj_update_lvl, dfield, dmftctqmc_basis, dmftctqmc_check, dmftctqmc_correl, dmftctqmc_grnns, dmftctqmc_meas, dmftctqmc_mov, dmftctqmc_mrka, eph_doping, eph_extrael, eph_stern, fft_count, getbseig, getbsreso, getcell, getden_filepath, getpot_filepath, gpu_linalg_limit, gwgamma, iprcfc, irdbsreso, irdden, jellslab, macro_uj, nberry, nonlop_ylm_count, nppert, paral_rf, pawoptosc, postoldfe, prepalw, prtebands, prtefmas, prtgden, prtlden, prtvclmb, prtvpsp, rfasr, rfmagn, sigma_shiftk, slabwsrad, slabzbeg, slabzend, strprecon, tmpdata_prefix, 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, fband, fermie_nest, frzfermi, getefmas, getkerange_filepath, getwfkfine_filepath, gpu_devices, gw_customnfreqsp, gw_freqsp, hyb_mixing_sr, iatcon, iatfixz, irdqps, ivalence, mep_mxstep, mep_solver, natcon, natfixz, nconeq, nobj, npspinor, objaat, objan, objarf, objatr, pawcpxocc, ph_ndivsm, ph_wstep, posdoppler, prtatlist, prtelf, prteliash, prtphbands, prtstm, recefermi, recnpath, recnrec, recptrott, recrcut, rectolden, red_efield, restartxf, %rprimd, sigma_nshiftk, spgorig, spnorbscl, strtarget, tim1rev, vdw_nfrag, vdw_supercell, vdw_typfrag, wfmix, wtatcon, x1rdm 3
• atvshift, chempot, cpus, ddb_shiftq, delayperm, dmft_charge_prec, dmftctqmc_config, dmftqmc_seed, dosdeltae, eph_fermie, eph_phrange, friction, getgam_eig2nkq, getgstore_filepath, getocc, getsuscep, gwls_band_index, gwls_kmax_complement, gwls_recycle, gwls_stern_kmax, gwrpacorr, hyb_range_dft, hyb_range_fock, iatfixx, iatfixy, irandom, irdbseig, irdddb, irdsuscep, istatimg, lw_flexo, lw_qdrpl, maxestep, natfixx, natfixy, natvshift, nbdblock, nc_xccc_gspace, nctime, neb_algo, nkpath, nnos, np_slk, nucdipmom, nzchempot, objaax, objaro, objbat, objbn, objbrf, objbtr, omegasimax, pawujat, pawujrad, pawujv, ph_nqshift, ph_qshift, ph_smear, pitransform, plowan_it, plowan_nt, plowan_realspace, prtbltztrp, prtcif, prtdosm, prtfsurf, prtgsr, qmass, qprtrb, %qptn, qptnrm, recgratio, red_dfield, red_efieldbar, rfmeth, rifcsph, rmm_diis_savemem, signperm, symafm, vcutgeo, vprtrb 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, 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_mustar, eph_phrange_w, eph_phwinfact, eph_prtscratew, eph_restart, eph_tols_idelta, eph_transport, eshift, esmear, exchmix, exchn2n3d, expert_user, extfpmd_nbcut, extrapwf, f6of2_sla, fftcache, freqim_alpha, ga_fitness, ga_n_rules, ga_opt_percent, ga_rules, genafm, getscr_filepath, getsigeph_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, iboxcut, ibte_abs_tol, ibte_alpha_mix, ibte_niter, ibte_prep, ird1wf, irdchkprdm, irdwfkfine, istatshft, jfielddir, lambsig, ldaminushalf, lexexch, lotf_classic, lotf_nitex, lotf_nneigx, lotf_version, magconon, max_ncpus, maxnsym, mdwall, mem_test, natsph_extra, neb_spring, %nelect, nloc_mem, nomegasrd, noseinert, npvel, nqfd, nqptdm, objbax, objbro, omegasrdmax, optdcmagpawu, optnlxccc, orbmag, pawlcutd, pawlmix, pawnhatxc, pawnzlm, pawprtwf, pawstgylm, pawusecp, pimass, pimd_constraint, polcen, postoldff, prtbbb, prtchkprdm, prtdipole, prtfull1wf, prtkbff, 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, tolmxde, transport_ngkpt, ucrpa_window, use_oldchi, useexexch, useextfpmd, usepotzero, useria, vaclst, vacnum, vacwidth, vdw_tol_3bt, wtq, xc_denpos, xc_tb09_c, xredsph_extra, xyzfile, zeemanfield 1
• bs_eh_cutoff, cd_subset_freq, %cprj_in_memory, cpuh, cpum, diago_apply_block_sliced, diismemory, dipquad, dmft_kspectral_func, eph_ecutosc, eph_np_pqbks, eph_use_ftinterp, fock_icutcoul, ga_algor, getbscoup, gethaydock, getvel, gw_nstep, gw_sctype, gw_toldfeig, hmcsst, hmctt, ird1den, irdbscoup, irddvdb, irdefmas, irdhaydock, irdvdw, %kptns, %kptns_hf, %mband, %mgfft, %mgfftdg, %mpw, %natpawu, %ndynimage, %nfft, %nfftdg, nfreqmidm, normpawu, npkpt, %npspalch, %npweps, npwkss, %npwsigx, %npwwfn, %ntyppure, papiopt, pawcross, pawprt_b, pawprt_k, pawprtden, pawsushat, prepscphon, prtvdw, %ptgroupma, quadquad, rfstrs_ref, rfuser, scphon_supercell, scphon_temp, symdynmat, use_nvtx, %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

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