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

35 tests

• prt_model 52
• ncell 42
• dipdip 40
• dipdip_prt, dynamics, ntime, temperature 36
• coefficients, ncoeff 18
• nctime, optcell 14
• fit_coeff, fit_iatom, fit_ncoeff, ngqpt 12
• energy_reference 11
• fit_cutoff 10
• spin_dt, spin_dynamics, spin_init_state, spin_nctime, spin_ntime, spin_temperature 9
• dtion 8
• spin_mag_field 7
• fit_nfixcoeff 6
• fit_fixcoeff 5
• spin_init_qpoint, spin_ntime_pre, spin_write_traj 4
• restartxf, slc_coupling, spin_damping, spin_init_orientation, spin_init_rotate_axis, spin_projection_qpoint, strtarget 3
• bound_model, spin_sia_add, spin_sia_k1amp, spin_sia_k1dir 2
• analyze_anh_pot, bound_cell, bound_cutoff, bound_step, bound_temp, dyn_chksym, dyn_tolsym, latt_friction, latt_taut, 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_generatecoeff, fit_initializedata, fit_nbancoeff, fit_rangepower, fit_spc_maxs, fit_spcoupling, fit_tolmsde, fit_tolmsdf, fit_tolmsdfs, fit_tolmsds, latt_taup, nnos, nqshft, qmass, sel_efs, 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

atdep

1 tests

• brav, multiplicity, natom, natom_unitcell, nstep_max, nstep_min, temperature, typat, typat_unitcell, xred_unitcell 1
• amu, angle, bzpath, dosdeltae, enunit, ngqpt1, ngqpt2, ntypat, order, rcut, rprimd, slice, use_ideal_positions 0

anaddb

73 tests

• ifcflag 59
• ngqpt, nph1l 58
• qph1l 57
• dipdip, nqshft, q1shft 55
• brav 51
• ifcout 46
• chneut 41
• dieflag 37
• eivec 35
• ifcana 34
• atifc, natifc 33
• asr, nph2l, qph2l 25
• nqpath, qpath 23
• ng2qpt 21
• elphflag, mustar, thmflag 17
• ntemper, temperinc, tempermin 14
• prtdos 13
• enunit, symdynmat 11
• rfmeth 8
• ep_keepbands, ifltransport, kptrlatt, nchan, ngrids, nwchan, prtnest, selectz, thmtol 7
• elaflag, ep_scalprod, instrflag, ndivsm, telphint 6
• freeze_displ, iatprj_bs, natprj_bs, nlflag, nsphere, piezoflag 5
• q2shft 4
• alphon, band_gap, dostol, ep_extrael, frmax, frmin, nfreq, polflag, prtmbm, ramansr, relaxat, relaxstr 3
• ddb_filepath, elph_fermie, elphsmear, output_file, targetpol 2
• a2fsmear, ddk_filepath, dipquad, 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, nstrfix, outboltztrap, outdata_prefix, prt_ifc, prtddb, prtphbands, prtvol, qgrid_type, qrefine, quadquad, rifcsph, symgkq, thermal_supercell, vs_qrad_tolkms 1
• dos_maxmode, dosdeltae, ep_int_gkk, iatfix, kptrlatt_fine, natfix, outscphon, prtbltztrp, prtfsurf, prtsrlr, use_k_fine 0

abinit

1018 tests

• ecut 1101
• nline 1098
• pp_dirpath, pseudos 1097
• kpt 1091
• natom, typat, znucl 1078
• acell 1077
• ntypat 1068
• nstep 1029
• nband 952
• xred 902
• kptopt 893
• rprim 870
• ndtset 740
• ngkpt 653
• occ 616
• shiftk 614
• occopt 582
• nshiftk 549
• diemac 527
• nkpt 523
• getwfk 521
• tolwfr 520
• ixc 382
• nsym 367
• tolvrs 365
• prtden 357
• iscf 328
• toldfe 319
• tsmear 292
• structure 288
• istwfk 272
• rfdir 252
• wtk 235
• getden 233
• prtvol 232
• enunit 230
• diemix 227
• qpt 224
• pawecutdg 217
• nsppol 213
• nbdbuf 205
• nqpt 204
• tnons 202
• prtwf 199
• xcart 192
• rfphon 186
• rfatpol, symrel 185
• optdriver 165
• intxc 144
• ecutsm, paral_kgb 143
• ntime 141
• ionmov 136
• spinat 135
• prteig 130
• rfelfd 109
• kptnrm 106
• toldff, vel 100
• ecuteps, jdtset, nspden 97
• tolmxf 93
• timopt 92
• irdwfk 88
• ecutwfn 87
• nspinor 85
• kptgw, nkptgw 82
• ecutsigx 81
• amu 78
• getddk 77
• bdgw 76
• getscr 75
• chksymbreak 74
• symsigma 70
• dilatmx 69
• dielng, icutcoul 68
• gw_icutcoul, inclvkb 67
• ngfft 66
• chkprim 65
• charge, kptrlatt, optcell 64
• angdeg 60
• gwpara 59
• gwcalctyp 55
• spinmagntarget 53
• natrd 52
• %usepaw 51
• lpawu, nnsclo, usepawu 50
• optforces, so_psp 49
• udtset 47
• optstress 45
• jpawu, upawu 43
• dmatpuopt 42
• localrdwf 41
• berryopt 40
• prtdos 39
• chksymtnons, densfor_pred, getwfq 37
• awtr, npband, spgroup 36
• symchi 35
• densty, fftalg, get1den, icoulomb, natfix 33
• get1wf, iatfix, nfreqim, npfft, pawprtvol 32
• ngqpt 31
• symmorphi 30
• brvltt, ppmfrq 29
• dmftbandf, dmftbandi, prtpot, rfstrs, usedmft 28
• iprcel, usewvl, wvl_hgrid 27
• dmft_iter, dmft_nwli, dmft_nwlo, ieig2rf, iomode, nfreqre, smdelta 26
• dmft_solv, efield 25
• getddb 24
• d3e_pert1_atpol, d3e_pert1_dir, d3e_pert1_elfd, d3e_pert1_phon, d3e_pert2_dir, d3e_pert2_elfd, d3e_pert3_dir, d3e_pert3_elfd, ddb_ngqpt, dtion, eph_task, npsp, zcut 23
• dmftcheck, nimage, prepanl, vacuum 22
• dmft_mxsf, dmft_rslf, ntimimage, vis 21
• spgroupma, wvl_crmult, wvl_frmult 20
• bandpp, boxcutmin, elph2_imagden, imgmov, ratsph, useylm 19
• kptrlen, mbpt_sciss, ppmodel, prtvhxc, wvl_bigdft_comp 18
• accuracy, bs_algorithm, bs_calctype, bs_coulomb_term, bs_coupling, bs_exchange_term, bs_loband, dmft_occnd_imag, nscforder, output_file, tmesh, wvl_nprccg 17
• autoparal, bs_freq_mesh, freqremax, getdvdb, ixc_sigma, nwfshist, prtdensph, prtkpt, rcut, tolimg, wfoptalg 16
• bdeigrf, dmft_dc, getqps, kptbounds, pawmixdg, ph_ngqpt, prtvha, prtvxc, tolsym, usexcnhat 15
• bs_haydock_niter, bs_haydock_tol, builtintest, diemixmag, dmatpawu, dmftqmc_l, dmftqmc_n, eph_ngqpt_fine, f4of2_sla, fftgw, istatr, nfreqsp, prtphdos, prtwant, tolrff, usedmatpu 14
• cellcharge, diecut, dmftqmc_therm, dynimage, getdkdk, getwfk_filepath, magcon_lambda, mixprec, pawxcdev, ph_intmeth, prt1dm, qptopt, rf2_dkdk, rfddk, tolrde, usekden 13
• constraint_kind, eph_intmeth, freqspmax, getdvdb_filepath, ixcrot, mdtemp, nbandkss, ngfftdg, npulayit, ortalg, pawspnorb, ratsm 12
• boxcenter, getddb_filepath, getxred, iqpt, kssform, mdf_epsinf, paral_atom, positron 11
• fockdownsampling, getdelfd, getdkde, gw_qprange, gwcomp, gwencomp, ixcpositron, ndivk, nphf, prtefg, rf2_dkde, usepead 10
• fxcartfactor, getwfkfine, iatsph, irdscr, nloc_alg, nonlinear_info, posocc, prtkden, rhoqpmix, sigma_erange, strfact, w90iniprj, w90prtunk 9
• chkdilatmx, diegap, dielam, dmft_t2g, dmftctqmc_gmove, getxcart, gwmem, mixalch, mqgrid, natsph, nbandhf, ndivsm, nkpthf, npimage, ntypalch, quadmom, shiftq, spgaxor, use_gemm_nonlop 8
• bdberry, bs_hayd_term, chrgat, efmas, efmas_bands, efmas_ntheta, freqspmin, isecur, mqgriddg, nnsclohf, nomegasi, pawoptmix, pawovlp, ph_nqpath, ph_qpath, prtfc, tfkinfunc, ucrpa, use_gpu_cuda, vdw_xc 7
• asr, dmftctqmc_order, efmas_calc_dirs, efmas_dirs, efmas_n_dirs, freqremin, imgwfstor, nomegasf, nshiftq, posnstep, prtgeo, prtvolimg, sigma_ngkpt, spmeth, wfk_task 6
• bs_interp_kmult, bs_interp_mode, ddamp, dmft_read_occnd, einterp, fockoptmix, gw1rdm, irdddk, irdwfq, kberry, mixesimgf, pawfatbnd, pawprtdos, prepgkk, prtgkk, prtnest, prtsuscep, rmm_diis, scalecart, tphysel, ucrpa_bands, use_nonscf_gkk, wvl_ngauss 5
• bfield, bs_interp_method, bs_nstates, cprj_update_lvl, dfield, dipdip, 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, hyb_mixing, indata_prefix, iprcfc, irdbsreso, irdden, jellslab, macro_uj, nberry, nonlop_ylm_count, nppert, outdata_prefix, paral_rf, pawcpxocc, pawnphi, pawntheta, pawoptosc, postoldfe, prtebands, prtgden, prtlden, prtvclmb, prtvpsp, rfasr, rfmagn, sigma_shiftk, slabwsrad, slabzbeg, slabzend, use_slk, vdw_tol 4
• chkexit, chneut, dmft_entropy, dmft_nlambda, dmft_tolfreq, dmftctqmc_triqs_nleg, effmass_free, eph_fsewin, eph_fsmear, fband, fermie_nest, frzfermi, 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, nucdipmom, objaat, objan, objarf, objatr, ph_ndivsm, ph_wstep, posdoppler, prepalw, prtatlist, prtefmas, prtelf, prteliash, prtnabla, prtstm, recefermi, recnpath, recnrec, recptrott, recrcut, rectolden, red_efield, restartxf, %rprimd, sigma_nshiftk, spgorig, strprecon, strtarget, tim1rev, tmpdata_prefix, vdw_nfrag, vdw_supercell, vdw_typfrag, wfmix, wtatcon, x1rdm 3
• atvshift, chempot, cpus, ddb_shiftq, delayperm, dmft_charge_prec, dmftqmc_seed, dosdeltae, eph_fermie, eph_frohlichm, friction, getefmas, getgam_eig2nkq, 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, maxestep, natfixx, natfixy, natvshift, nbdblock, nc_xccc_gspace, nctime, neb_algo, nkpath, nnos, np_slk, nzchempot, objaax, objaro, objbat, objbn, objbrf, objbtr, omegasimax, orbmag, pawujat, pawujrad, pawujv, ph_nqshift, ph_qshift, ph_smear, pitransform, plowan_bandf, plowan_bandi, plowan_compute, plowan_iatom, plowan_it, plowan_lcalc, plowan_natom, plowan_nbl, plowan_nt, plowan_projcalc, plowan_realspace, prtbltztrp, prtcif, prtfsurf, qmass, qprtrb, %qptn, qptnrm, recgratio, red_dfield, red_efieldbar, rfmeth, rifcsph, rmm_diis_savemem, signperm, spnorbscl, 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, eph_phwinfact, 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, 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, hmcsst, hmctt, 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_qdrpl, magconon, max_ncpus, maxnsym, mdwall, mem_test, natsph_extra, neb_spring, %nelect, nloc_mem, nomegasrd, noseinert, npvel, nqfd, nqptdm, objbax, objbro, omegasrdmax, optnlxccc, pawlcutd, pawlmix, pawnhatxc, pawnzlm, pawprtwf, pawstgylm, pawusecp, pimass, pimd_constraint, polcen, postoldff, prtbbb, prtchkprdm, prtdipole, prtdosm, prtfull1wf, prtgsr, prtkbff, prtphbands, prtphsurf, prtposcar, prtprocar, prtpsps, prtspcur, prtwf_full, prtxml, ptcharge, pvelmax, pw_unbal_thresh, qptdm, qptrlatt, random_atpos, ratsph_extra, rectesteg, 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, 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, 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, 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, rf2_pert1_dir, rf2_pert2_dir, rfstrs_ref, rfuser, scphon_supercell, scphon_temp, symdynmat, %usefock, %userec, useria, 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