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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

17 tests

• dipdip, prt_model 34
• dipdip_prt 32
• dynamics, ncell, ntime, temperature 22
• coefficients, ncoeff 17
• optcell 12
• fit_coeff, fit_ncoeff 11
• energy_reference 10
• fit_cutoff 9
• fit_nfixcoeff 7
• fit_fixcoeff, ngqpt 6
• fit_rangePower 5
• fit_generateCoeff 2
• bound_SPCoupling, bound_anhaStrain, bound_cell, bound_cutoff, bound_maxCoeff, bound_model, bound_rangePower, bound_step, bound_temp, fit_initializeData, nctime 1
• bmass, dipdip_range, dtion, fit_SPCoupling, fit_anhaStrain, fit_bancoeff, fit_nbancoeff, fit_tolMSDE, fit_tolMSDF, fit_tolMSDFS, fit_tolMSDS, nnos, nqshft, qmass, restartxf, strtarget, ts_option 0

tdep

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

optic

7 tests

• broadening, ddkfile, domega, lin_comp, maxomega, nonlin_comp, num_lin_comp, num_nonlin_comp, scissor, tolerance, wfkfile 7

anaddb

65 tests

• nph1l 55
• qph1l 54
• ifcflag, ngqpt 52
• brav, nqshft, q1shft 50
• dipdip 48
• ifcout 45
• chneut 39
• dieflag 36
• eivec 35
• ifcana 34
• atifc, natifc 33
• nph2l, qph2l 21
• asr 20
• nqpath, qpath 19
• elphflag, mustar, ng2qpt, thmflag 17
• ntemper, temperinc, tempermin 14
• enunit, symdynmat 11
• prtdos 9
• 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
• q2shft 4
• alphon, band_gap, dostol, ep_extrael, frmax, frmin, nfreq, polflag, prtmbm, ramansr, relaxat, relaxstr 3
• elph_fermie, elphsmear, ndivsm, targetpol 2
• a2fsmear, dossmear, dossum, ep_b_max, ep_b_min, ep_nqpt, ep_nspline, ep_prt_yambo, ep_qptlist, gkqwrite, gruns_ddbs, gruns_nddbs, istrfix, nstrfix, outboltztrap, prt_ifc, prtddb, prtphbands, prtvol, qgrid_type, qrefine, rifcsph, symgkq, thermal_supercell, vs_qrad_tolkms 1
• dosdeltae, ep_int_gkk, iatfix, kptrlatt_fine, natfix, outscphon, prtbltztrp, prtfsurf, prtsrlr, use_k_fine 0

abinit

921 tests

• ecut, natom, typat, znucl 998
• acell 997
• nline 995
• kpt 994
• ntypat 988
• nstep 950
• nband 873
• xred 837
• kptopt 827
• rprim 813
• ndtset 673
• occ 576
• ngkpt 567
• occopt 546
• shiftk 536
• nkpt 501
• diemac 498
• nshiftk 485
• getwfk 473
• tolwfr 469
• ixc 398
• nsym 364
• prtden 336
• tolvrs 322
• toldfe 318
• iscf 308
• tsmear 269
• istwfk 247
• rfdir 241
• wtk 237
• enunit 233
• diemix 229
• getden 220
• prtvol 212
• qpt 194
• nsppol 193
• nbdbuf, nqpt 191
• symrel 185
• pawecutdg, rfphon 180
• rfatpol 179
• prtwf 173
• tnons 165
• xcart 157
• intxc 148
• ntime 139
• ecutsm, optdriver 136
• ionmov 130
• paral_kgb 125
• spinat 122
• prteig 115
• kptnrm 109
• rfelfd 104
• jdtset 100
• irdwfk, toldff 94
• chksymbreak, ecuteps, vel 92
• ecutwfn, tolmxf 88
• nspden 84
• timopt 82
• amu 81
• getddk 76
• dilatmx, nspinor 74
• ecutsigx 73
• getscr 70
• kptgw, nkptgw 69
• icutcoul, ngfft 65
• bdgw, kptrlatt 64
• optcell 63
• dielng, inclvkb 61
• chkprim 60
• angdeg 59
• gwpara 57
• natrd 54
• optforces, spinmagntarget 51
• gwcalctyp 48
• lpawu, %usepaw, usepawu 46
• nnsclo 45
• charge 44
• so_psp 43
• udtset 42
• localrdwf 41
• berryopt 40
• jpawu, upawu 39
• dmatpuopt, optstress, prtdos 38
• densfor_pred, getwfq, npkpt, spgroup 37
• awtr, fftalg 34
• densty, get1den 33
• symchi 32
• get1wf 31
• npband, ppmfrq 30
• brvltt, icoulomb, iomode, natfix, npfft, symmorphi 29
• iatfix 28
• d3e_pert1_atpol, d3e_pert1_dir, d3e_pert1_elfd, d3e_pert1_phon, d3e_pert2_dir, d3e_pert2_elfd, d3e_pert3_dir, d3e_pert3_elfd, iprcel, nfreqim, xangst 27
• ieig2rf, pawprtvol, prepanl, prtpot, rfstrs, smdelta 26
• efield, nfreqre 25
• dmftbandf, dmftbandi, symsigma, usedmft 24
• dmft_iter, dmft_nwli, dmft_nwlo, usewvl, wvl_bigdft_comp, wvl_hgrid 23
• dmft_solv, dtion, npsp, nscforder, vacuum, wvl_nprccg 22
• spgroupma, vis 20
• dmftcheck, elph2_imagden, ppmodel 19
• dmft_mxsf, dmft_rslf, mbpt_sciss, prtvhxc, zcut 18
• bs_algorithm, bs_calctype, bs_coulomb_term, bs_coupling, bs_exchange_term, bs_loband, kptrlen, prtdensph 17
• accuracy, bs_freq_mesh, nimage, prtkpt, wfoptalg, wvl_crmult, wvl_frmult 16
• bdeigrf, freqremax, getqps, ntimimage, pawmixdg, prtvha, prtvxc 15
• bs_haydock_niter, bs_haydock_tol, builtintest, diemixmag, dmatpawu, fftgw, istatr, rcut, usedmatpu 14
• diecut, imgmov, kptbounds, prt1dm, prtwant, usexcnhat 13
• ixcrot, ngqpt, npulayit, ortalg, qptopt 12
• autoparal, boxcenter, dmft_dc, dmftqmc_l, dmftqmc_n, dynimage, getxred, mdf_epsinf, mdtemp, ngfftdg, positron, tolrde, usekden 11
• dmftqmc_therm, f4of2_sla, fockdownsampling, gwcomp, gwencomp, iqpt, ixc_sigma, ixcpositron, nfreqsp, nphf, nwfshist, pawspnorb, prtefg, rfddk, tolimg, tolrff 10
• fxcartfactor, getdelfd, getdkde, getdkdk, iatsph, irdscr, isecur, nbandkss, ndivk, nonlinear_info, paral_atom, pawxcdev, posocc, prtkden, rf2_dkde, rf2_dkdk, rhoqpmix, strfact, usepead 9
• bandpp, chkdilatmx, diegap, dielam, freqspmax, getxcart, gwmem, irdden, kssform, mixalch, natsph, nbandhf, nkpthf, ntypalch, pawovlp, quadmom, shiftq, spgaxor, w90iniprj, w90prtunk 8
• bdberry, boxcutmin, bs_hayd_term, irdddk, mqgrid, pawoptmix, prtfc, ratsph, tfkinfunc, use_gpu_cuda, useylm, vdw_xc, wvl_ngauss 7
• asr, efmas, efmas_bands, efmas_ntheta, freqspmin, getddb, getwfkfine, gw_qprange, mqgriddg, ndivsm, nnsclohf, nomegasf, nshiftq, posnstep, prtgeo, prtvolimg, spmeth 6
• bs_interp_mode, ddamp, ddb_ngqpt, dmft_read_occnd, dmft_t2g, dmftctqmc_gmove, efmas_calc_dirs, efmas_dirs, efmas_n_dirs, freqremin, irdwfq, kberry, nloc_alg, pawprtdos, prepgkk, prtgkk, prtsuscep, tphysel, ucrpa, use_nonscf_gkk 5
• bfield, bs_interp_kmult, bs_interp_method, bs_nstates, chkexit, dfield, dmftctqmc_basis, dmftctqmc_check, dmftctqmc_correl, dmftctqmc_grnns, dmftctqmc_meas, dmftctqmc_mov, dmftctqmc_mrka, dmftctqmc_order, eph_task, fband, fockoptmix, getbseig, getbsreso, getcell, gpu_linalg_limit, gwgamma, hyb_mixing, iprcfc, irdbsreso, jellslab, macro_uj, nberry, npimage, nppert, paral_rf, postoldfe, prtgden, prtlden, prtnest, prtvclmb, prtvpsp, rfasr, rfmagn, slabwsrad, slabzbeg, slabzend, ucrpa_bands, use_slk, vdw_tol 4
• cpus, dmft_entropy, dmft_nlambda, effmass_free, eph_ngqpt_fine, fermie_nest, frzfermi, gpu_devices, gw_customnfreqsp, gw_freqsp, hyb_mixing_sr, iatcon, iatfixz, irdqps, mep_mxstep, mep_solver, natcon, natfixz, nconeq, nobj, objaat, objan, objarf, objatr, pawcpxocc, pawfatbnd, pawoptosc, ph_ngqpt, posdoppler, prtatlist, prtcif, prtebands, prtelf, prtnabla, prtstm, recefermi, recnpath, recnrec, recptrott, recrcut, rectolden, red_efield, restartxf, spgorig, strprecon, strtarget, tim1rev, use_gemm_nonlop, vdw_nfrag, vdw_supercell, vdw_typfrag, wfmix, wtatcon 3
• atvshift, chempot, ddb_shiftq, delayperm, dmft_tolfreq, dmftctqmc_triqs_nleg, dmftqmc_seed, dosdeltae, einterp, friction, getgam_eig2nkq, getocc, getsuscep, gwls_band_index, gwls_kmax_complement, gwls_recycle, gwls_stern_kmax, hyb_range_dft, hyb_range_fock, iatfixx, iatfixy, imgwfstor, irandom, ird1wf, irdbseig, irdddb, irdsuscep, istatimg, maxestep, natfixx, natfixy, natvshift, nbdblock, nc_xccc_gspace, nctime, neb_algo, nkpath, nnos, np_slk, npspinor, nucdipmom, nzchempot, objaax, objaro, objbat, objbn, objbrf, objbtr, pawujat, pawujrad, pawujv, ph_intmeth, ph_ndivsm, ph_nqpath, ph_nqshift, ph_qpath, ph_qshift, ph_smear, ph_wstep, pitransform, plowan_bandf, plowan_bandi, plowan_compute, plowan_iatom, plowan_it, plowan_lcalc, plowan_natom, plowan_nbl, plowan_nt, plowan_projcalc, plowan_realspace, prtbltztrp, prtefmas, prtfsurf, prtphdos, qmass, qprtrb, %qptn, qptnrm, recgratio, red_dfield, red_efieldbar, rfmeth, signperm, tmesh, tolsym, vprtrb 2
• adpimd, adpimd_gamma, algalch, auxc_ixc, auxc_scal, berrysav, berrystep, bmass, 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, chneut, cineb_start, d3e_pert2_atpol, d3e_pert2_phon, d3e_pert3_atpol, d3e_pert3_phon, dfpt_sciss, dipdip, dmatudiag, dmft_tollc, efmas_deg, efmas_deg_tol, efmas_dim, eph_extrael, eph_fermie, eph_frohlichm, eph_fsewin, eph_fsmear, eph_intmeth, eph_mustar, eph_transport, eshift, esmear, exchmix, exchn2n3d, extrapwf, f6of2_sla, fftcache, freqim_alpha, ga_fitness, ga_n_rules, ga_opt_percent, ga_rules, genafm, getefmas, goprecon, goprecprm, gw_frqim_inzgrid, gw_frqre_inzgrid, gw_frqre_tangrid, gw_invalid_freq, gw_nqlwl, gw_qlwl, gw_sigxcore, 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, gwrpacorr, hmcsst, hmctt, iboxcut, ird1den, irdwfkfine, istatshft, jfielddir, ldaminushalf, lexexch, lotf_classic, lotf_nitex, lotf_nneigx, lotf_version, magcon_lambda, magconon, max_ncpus, maxnsym, mdwall, mem_test, mixesimgf, natsph_extra, neb_spring, nloc_mem, nomegasi, nomegasrd, noseinert, npvel, nqptdm, objbax, objbro, omegasimax, omegasrdmax, optnlxccc, orbmag, pawlcutd, pawlmix, pawnhatxc, pawnphi, pawntheta, pawnzlm, pawprtwf, pawstgylm, pawusecp, pimass, pimd_constraint, polcen, postoldff, prtbbb, prtdipole, prtdosm, prtfull1wf, prtgsr, prtkbff, prtphbands, prtphsurf, prtposcar, prtpsps, prtspcur, prtwf_full, prtxml, ptcharge, pvelmax, pw_unbal_thresh, qptdm, qptrlatt, random_atpos, ratsph_extra, rectesteg, scalecart, slk_rankpp, spbroad, spnorbscl, stmbias, string_algo, symafm, td_maxene, td_mexcit, tfw_toldfe, tl_nprccg, tl_radius, tolmxde, ucrpa_window, useexexch, usepotzero, vaclst, vacnum, vacwidth, vcutgeo, vdw_tol_3bt, wtq, xc_denpos, xc_tb09_c, xredsph_extra, xyzfile, zeemanfield 1
• bs_eh_cutoff, cd_subset_freq, cpuh, cpum, diismemory, ga_algor, getbscoup, gethaydock, getvel, gw_nstep, gw_sctype, gw_toldfeig, irdbscoup, irdefmas, irdhaydock, irdvdw, %kptns, %kptns_hf, %mband, %mgfft, %mgfftdg, %mpw, %natpawu, %ndynimage, %nelect, %nfft, %nfftdg, nfreqmidm, normpawu, %npspalch, %npweps, npwkss, %npwsigx, %npwwfn, %ntyppure, papiopt, pawcross, pawprt_b, pawprt_k, pawprtden, pawsushat, prepscphon, prtvdw, %ptgroupma, rf2_pert1_dir, rf2_pert2_dir, rfuser, %rprimd, 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, follow, 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, folstp, lapout, ngrid, phimin, rsurdir, rsurf, scal, thetamin, vpts 0