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¶
1055 tests
- ecut 1138
- nline 1135
- pp_dirpath, pseudos 1134
- kpt 1128
- natom, typat, znucl 1113
- acell 1111
- ntypat 1103
- nstep 1063
- nband 989
- xred 932
- kptopt 923
- rprim 900
- ndtset 774
- ngkpt 685
- occ 641
- shiftk 637
- occopt 606
- nshiftk 572
- getwfk 545
- diemac 541
- tolwfr 539
- nkpt 528
- tolvrs 392
- ixc 390
- nsym 374
- prtden 365
- iscf 344
- toldfe 322
- tsmear 303
- structure 294
- istwfk 282
- prtvol 244
- getden 240
- pawecutdg 239
- wtk 237
- enunit 235
- qpt 232
- diemix 229
- nsppol 226
- tnons 214
- nbdbuf 211
- nqpt, prtwf 210
- xcart 197
- rfphon 193
- symrel 189
- optdriver 175
- rfdir 170
- paral_kgb 149
- spinat 145
- ecutsm, intxc 144
- ntime 141
- ionmov 138
- prteig 133
- rfelfd 115
- nspden 111
- kptnrm 106
- nspinor, vel 103
- toldff 102
- ecuteps, jdtset 97
- timopt, tolmxf 94
- irdwfk 90
- ecutwfn 87
- chksymbreak, getddk 83
- kptgw, nkptgw 82
- ecutsigx, rfatpol 81
- amu 80
- bdgw 76
- getscr 75
- dilatmx, symsigma 70
- dielng, icutcoul 69
- chkprim 68
- gw_icutcoul, inclvkb 67
- kptrlatt, ngfft, optcell 66
- charge 64
- angdeg 62
- gwpara, %usepaw 59
- lpawu, usepawu 58
- gwcalctyp, optforces, spinmagntarget 55
- chksymtnons 53
- jpawu, natrd, upawu 52
- nnsclo, so_psp 50
- dmatpuopt, optstress 49
- udtset 48
- np_spkpt 44
- prtdos 42
- localrdwf 41
- berryopt 40
- pawprtvol 39
- get1den, get1wf, npband 38
- densfor_pred, getwfq 37
- awtr, spgroup 36
- symchi 35
- densty, ngqpt, npfft, symmorphi 34
- fftalg, icoulomb, natfix 33
- iatfix, nfreqim 32
- brvltt, iomode, ppmfrq, rfstrs 29
- prtpot 28
- getddb, iprcel, usewvl, wvl_hgrid 27
- ddb_ngqpt, eph_task, ieig2rf, nfreqre, npsp, smdelta, useylm 26
- efield 25
- dmftbandf, dmftbandi 24
- d3e_pert1_elfd, d3e_pert1_phon, d3e_pert2_elfd, d3e_pert3_elfd, vis, zcut 23
- dmft_solv, dmftcheck, dtion, nimage, pawxcdev, prepanl, usedmft, vacuum 22
- bandpp, boxcutmin, dmft_iter, dmft_mxsf, dmft_nwli, dmft_nwlo, dmft_rslf, ntimimage, output_file, usexcnhat 21
- ratsph, spgroupma, wvl_crmult, wvl_frmult 20
- elph2_imagden, imgmov 19
- getdkdk, getdvdb, kptbounds, kptrlen, mbpt_sciss, ppmodel, prtvhxc, rf2_dkdk, rfddk, wvl_bigdft_comp 18
- accuracy, autoparal, bs_algorithm, bs_calctype, bs_coulomb_term, bs_coupling, bs_exchange_term, bs_loband, dmft_occnd_imag, getwfk_filepath, nscforder, ph_ngqpt, prtphdos, tmesh, wvl_nprccg 17
- bs_freq_mesh, eph_ngqpt_fine, freqremax, ixc_sigma, nwfshist, pawspnorb, prtdensph, prtkpt, rcut, tolimg, wfoptalg 16
- bdeigrf, diemixmag, dmft_dc, getqps, mixprec, nfreqsp, paral_atom, pawmixdg, ph_intmeth, prtvha, prtvxc, prtwant, tolsym 15
- bs_haydock_niter, bs_haydock_tol, builtintest, dmatpawu, dmftqmc_l, dmftqmc_n, eph_intmeth, f4of2_sla, fftgw, getdvdb_filepath, istatr, tolrff, usedmatpu 14
- cellcharge, diecut, dmftqmc_therm, dynimage, freqspmax, getddb_filepath, magcon_lambda, prt1dm, qptopt, tolrde, usekden 13
- constraint_kind, 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, rf2_dkde, usepead, w90iniprj, w90prtunk 10
- fxcartfactor, getwfkfine, iatsph, irdscr, nloc_alg, nonlinear_info, outdata_prefix, posocc, prtkden, rhoqpmix, rmm_diis, 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, pawcpxocc, ph_nqpath, ph_qpath, plowan_bandf, plowan_bandi, plowan_compute, plowan_iatom, plowan_lcalc, plowan_natom, plowan_nbl, plowan_projcalc, prepalw, quadmom, shiftq, spgaxor, use_gemm_nonlop 8
- bdberry, bs_hayd_term, chrgat, efmas_calc_dirs, efmas_dirs, efmas_n_dirs, freqspmin, indata_prefix, isecur, mqgriddg, nnsclohf, nomegasi, nucdipmom, orbmag, pawoptmix, pawovlp, tfkinfunc, tmpdata_prefix, use_gpu_cuda, vdw_xc 7
- asr, dipdip, dmftctqmc_order, freqremin, imgwfstor, nomegasf, nshiftq, pawfatbnd, pawprtdos, posnstep, prtgeo, prtvolimg, sigma_ngkpt, spmeth, tphysel, ucrpa, wfk_task 6
- bs_interp_kmult, bs_interp_mode, d3e_pert1_atpol, ddamp, dmft_read_occnd, dmft_wanorthnorm, einterp, eph_doping, eph_fsewin, eph_fsmear, fockoptmix, gw1rdm, hyb_mixing, irdddk, irdwfq, kberry, lambsig, mixesimgf, nucfc, pawnphi, pawntheta, prepgkk, prtebands, prtgkk, prtnabla, prtnest, prtsuscep, scalecart, 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_extrael, eph_stern, fft_count, getbseig, getbsreso, getcell, getden_filepath, getpot_filepath, gpu_linalg_limit, gwgamma, iprcfc, irdbsreso, jellslab, lw_qdrpl, macro_uj, nberry, nonlop_ylm_count, nppert, paral_rf, pawoptosc, postoldfe, prtefmas, prtgden, prtgsr, prtlden, prtvclmb, prtvpsp, rfasr, 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, fband, fermie_nest, frzfermi, getefmas, getkerange_filepath, getwfkfine_filepath, gpu_devices, gw_customnfreqsp, gw_freqsp, hyb_mixing_sr, iatcon, iatfixz, irdden, irdqps, ivalence, lw_flexo, mep_mxstep, mep_solver, natcon, natfixz, 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, spnorbscl, strtarget, tim1rev, vcutgeo, 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, getsigeph_filepath, 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, maxestep, natfixx, natfixy, natvshift, nbdblock, nc_xccc_gspace, 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 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, 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, 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, maxnsym, 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, 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, gwr_boxcutmin, gwr_chi_algo, gwr_max_hwtene, gwr_np_kgts, gwr_nstep, gwr_ntau, gwr_rpa_ncut, gwr_sigma_algo, gwr_task, gwr_tolqpe, gwr_ucsc_batch, 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, 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