.Version 9.11.2 of ABINIT .(MPI version, prepared for a x86_64_linux_gnu9.3 computer) .Copyright (C) 1998-2024 ABINIT group . ABINIT comes with ABSOLUTELY NO WARRANTY. It is free software, and you are welcome to redistribute it under certain conditions (GNU General Public License, see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt). ABINIT is a project of the Universite Catholique de Louvain, Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt . Please read https://docs.abinit.org/theory/acknowledgments for suggested acknowledgments of the ABINIT effort. For more information, see https://www.abinit.org . .Starting date : Mon 17 Jul 2023. - ( at 17h10 ) - input file -> /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/TestBot_MPI1/v9_t197/t197.abi - output file -> t197.abo - root for input files -> t197i - root for output files -> t197o Symmetries : space group P2_1/c (# 14); Bravais mP (primitive monocl.) ================================================================================ Values of the parameters that define the memory need of the present run intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6 lnmax = 6 mgfft = 27 mpssoang = 3 mqgrid = 3001 natom = 28 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 4 n1xccc = 0 ntypat = 3 occopt = 1 xclevel = 1 - mband = 80 mffmem = 1 mkmem = 1 mpw = 128 nfft = 4860 nkpt = 1 ================================================================================ P This job should need less than 3.417 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.158 Mbytes ; DEN or POT disk file : 0.039 Mbytes. ================================================================================ -------------------------------------------------------------------------------- ------------- Echo of variables that govern the present computation ------------ -------------------------------------------------------------------------------- - - outvars: echo of selected default values - iomode0 = 0 , fftalg0 =312 , wfoptalg0 = 0 - - outvars: echo of global parameters not present in the input file - max_nthreads = 0 - -outvars: echo values of preprocessed input variables -------- acell 8.7194501874E+00 1.0922825660E+01 1.8867677666E+01 Bohr amu 9.01218200E+00 5.19961000E+01 1.59994000E+01 ecut 2.00000000E+00 Hartree - fftalg 312 istwfk 2 kptrlatt 1 0 0 0 1 0 0 0 1 kptrlen 8.71945019E+00 P mkmem 1 natom 28 nband 80 ngfft 12 15 27 nkpt 1 nline 1 nstep 1 nsym 4 ntypat 3 occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000 rprim -9.9999993268E-01 -1.9505283969E-06 3.6691606400E-04 3.6850507263E-04 -5.1902122906E-07 -9.9999993210E-01 1.9507192292E-06 -1.0000000000E+00 5.1974011428E-07 spgroup 14 symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1 tnons 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 tolwfr 1.00000000E-12 typat 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 xangst -4.2897687223E+00 -4.0652340346E+00 -4.3335621690E+00 -2.6282116792E+00 -9.0574032936E+00 -4.3340565107E+00 -3.2221580106E-01 -5.9191229654E+00 -1.4448496417E+00 -1.9837728442E+00 -9.2695370636E-01 -1.4443553001E+00 -2.2896423739E+00 -2.3035249050E+00 -4.3300615894E+00 -1.4210900719E-02 -7.2956929710E+00 -4.3392519215E+00 -2.3223421494E+00 -7.6808320950E+00 -1.4483502214E+00 -4.5977736226E+00 -2.6886640290E+00 -1.4391598892E+00 -2.3059922617E+00 -4.9921785000E+00 -2.8892059054E+00 -4.6120040000E+00 -1.1999999999E-05 -5.7784170000E+00 -2.3049272617E+00 -4.9921800000E+00 -5.7792609054E+00 -4.6130495233E+00 -9.9843555000E+00 -2.8883568107E+00 -1.2615259539E+00 -4.0647513761E+00 -4.3359420142E+00 -1.0423204494E+00 -9.0569234472E+00 -4.3333696659E+00 -3.3504585695E+00 -5.9196056239E+00 -1.4424697965E+00 -3.5696640739E+00 -9.2743355282E-01 -1.4450421448E+00 -3.3525233557E+00 -5.9568729603E-01 -4.3349887456E+00 -3.5654705820E+00 -5.5878602102E+00 -4.3326335406E+00 -1.2594611677E+00 -9.3886697040E+00 -1.4434230652E+00 -1.0465139413E+00 -4.3964967898E+00 -1.4457782701E+00 -3.5061042889E+00 -3.3647090714E+00 -5.6332735360E+00 -3.4118788456E+00 -8.3568800369E+00 -3.0343458718E+00 -1.1021791073E+00 -6.6207475505E+00 -2.7448925910E+00 -1.2038068006E+00 -1.6285738971E+00 -1.4431162153E-01 -1.1058802345E+00 -6.6196479286E+00 -1.4513827472E-01 -1.2001056777E+00 -1.6274769631E+00 -2.7440659389E+00 -3.5098054160E+00 -3.3636094495E+00 -3.0335192198E+00 -3.4081777227E+00 -8.3557831029E+00 -5.6341001892E+00 xcart -8.1064880585E+00 -7.6821789915E+00 -8.1892456792E+00 -4.9666002929E+00 -1.7116011700E+01 -8.1901798496E+00 -6.0889961969E-01 -1.1185521351E+01 -2.7303701261E+00 -3.7487873854E+00 -1.7516886429E+00 -2.7294359557E+00 -4.3267970290E+00 -4.3530312106E+00 -8.1826305425E+00 -2.6854710460E-02 -1.3786861665E+01 -8.1999977533E+00 -4.3885906493E+00 -1.4514669132E+01 -2.7369852629E+00 -8.6885329678E+00 -5.0808386781E+00 -2.7196180520E+00 -4.3576938391E+00 -9.4338501715E+00 -5.4598079027E+00 -8.7154244838E+00 -2.2676713594E-05 -1.0919625612E+01 -4.3556812808E+00 -9.4338530061E+00 -1.0921220362E+01 -8.7174002366E+00 -1.8867697508E+01 -5.4582033463E+00 -2.3839385624E+00 -7.6812668991E+00 -8.1937429349E+00 -1.9697001921E+00 -1.7115104922E+01 -8.1888819012E+00 -6.3314491159E+00 -1.1186433444E+01 -2.7258728704E+00 -6.7456874861E+00 -1.7525954213E+00 -2.7307339041E+00 -6.3353509963E+00 -1.1256858503E+00 -8.1919415182E+00 -6.7377629348E+00 -1.0559525466E+01 -8.1874908259E+00 -2.3800366819E+00 -1.7742014493E+01 -2.7276742871E+00 -1.9776247434E+00 -8.3081748768E+00 -2.7321249794E+00 -6.6255768993E+00 -6.3583786618E+00 -1.0645344215E+01 -6.4475166168E+00 -1.5792214595E+01 -5.7340826902E+00 -2.0828166622E+00 -1.2511399665E+01 -5.1870952611E+00 -2.2748651700E+00 -3.0775586527E+00 -2.7270944248E-01 -2.0898107789E+00 -1.2509321681E+01 -2.7427159062E-01 -2.2678710614E+00 -3.0754857479E+00 -5.1855331151E+00 -6.6325710160E+00 -6.3563006775E+00 -5.7325205442E+00 -6.4405225082E+00 -1.5790141690E+01 -1.0646906363E+01 xred 9.3004975000E-01 7.5000975000E-01 4.0715975000E-01 5.6995025000E-01 7.4999025000E-01 9.0715975000E-01 6.9950250000E-02 2.4999025000E-01 5.9284025000E-01 4.3004975000E-01 2.5000975000E-01 9.2840250000E-02 4.9657050000E-01 7.4927700000E-01 2.3071300000E-01 3.4295000000E-03 7.5072300000E-01 7.3071300000E-01 5.0342950000E-01 2.5072300000E-01 7.6928700000E-01 9.9657050000E-01 2.4927700000E-01 2.6928700000E-01 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 1.0000000000E+00 1.0000000000E+00 -5.5511151231E-17 5.0000000000E-01 1.0000000000E+00 5.0000000000E-01 1.0000000000E+00 5.0000000000E-01 1.0000000000E+00 2.7375275000E-01 7.5022925000E-01 4.0711200000E-01 2.2624725000E-01 7.4977075000E-01 9.0711200000E-01 7.2624725000E-01 2.4977075000E-01 5.9288800000E-01 7.7375275000E-01 2.5022925000E-01 9.2888000000E-02 7.2692350000E-01 7.5019675000E-01 5.9661250000E-02 7.7307650000E-01 7.4980325000E-01 5.5966125000E-01 2.7307650000E-01 2.4980325000E-01 9.4033875000E-01 2.2692350000E-01 2.5019675000E-01 4.4033875000E-01 7.6031325000E-01 9.7481925000E-01 3.3699750000E-01 7.3968675000E-01 5.2518075000E-01 8.3699750000E-01 2.3909225000E-01 4.7495650000E-01 6.6311250000E-01 2.6090775000E-01 2.5043500000E-02 1.6311250000E-01 2.3968675000E-01 2.5180750000E-02 6.6300250000E-01 2.6031325000E-01 4.7481925000E-01 1.6300250000E-01 7.6090775000E-01 5.2504350000E-01 3.3688750000E-01 7.3909225000E-01 9.7495650000E-01 8.3688750000E-01 znucl 4.00000 24.00000 8.00000 ================================================================================ chkinp: Checking input parameters for consistency. ================================================================================ == DATASET 1 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 1, } dimensions: {natom: 28, nkpt: 1, mband: 80, nsppol: 1, nspinor: 1, nspden: 1, mpw: 128, } cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, } electrons: {nelect: 1.52000000E+02, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= -8.7194496 -0.0000170 0.0031993 G(1)= -0.1146862 -0.0000002 -0.0000423 R(2)= 0.0040251 -0.0000057-10.9228249 G(2)= -0.0000336 -0.0000000 -0.0915514 R(3)= 0.0000368-18.8676777 0.0000098 G(3)= 0.0000001 -0.0530007 0.0000000 Unit cell volume ucvol= 1.7969766E+03 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00421365E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 15 27 ecut(hartree)= 2.000 => boxcut(ratio)= 2.01332 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/PseudosHGH_pwteter/4be.2.hgh - pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/PseudosHGH_pwteter/4be.2.hgh - Hartwigsen-Goedecker-Hutter psp for Be, from PRB58, 3641 (1998) - 4.00000 2.00000 10605 znucl, zion, pspdat 3 1 1 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well rloc= 0.7390090 cc1 = -2.5929510; cc2 = 0.3548390; cc3 = 0.0000000; cc4 = 0.0000000 rrs = 0.5287970; h11s= 3.0616660; h22s= 0.0000000; h33s= 0.0000000 rrp = 0.6581530; h11p= 0.0924620; h22p= 0.0000000; h33p= 0.0000000 k11p= 0.0001290; k22p= 0.0000000; k33p= 0.0000000 - Local part computed in reciprocal space. pspatm : COMMENT - the projectors are not normalized, so that the KB energies are not consistent with definition in PRB44, 8503 (1991). However, this does not influence the results obtained hereafter. pspatm : epsatm= -2.85258556 --- l ekb(1:nproj) --> 0 1.604832 1 0.080953 pspatm: atomic psp has been read and splines computed - pspini: atom type 2 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/PseudosHGH_pwteter/24cr.6.hgh - pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/PseudosHGH_pwteter/24cr.6.hgh - Hartwigsen-Goedecker-Hutter psp for Cr, from PRB58, 3641 (1998) - 24.00000 6.00000 10605 znucl, zion, pspdat 3 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well rloc= 0.6600000 cc1 = 0.0000000; cc2 = 0.0000000; cc3 = 0.0000000; cc4 = 0.0000000 rrs = 0.4985780; h11s= 2.4007560; h22s= 2.0723370; h33s= 2.9521790 rrp = 0.7197680; h11p= 1.1455570; h22p= 0.2782360; h33p= 0.0000000 k11p= -0.0131760; k22p= 0.0356250; k33p= 0.0000000 rrd = 0.3543410; h11d= -6.6158780; h22d= 0.0000000; h33d= 0.0000000 k11d= 0.0035140; k22d= 0.0000000; k33d= 0.0000000 - Local part computed in reciprocal space. pspatm : COMMENT - the projectors are not normalized, so that the KB energies are not consistent with definition in PRB44, 8503 (1991). However, this does not influence the results obtained hereafter. pspatm : epsatm= 16.42173312 --- l ekb(1:nproj) --> 0 0.254556 0.863566 2.144124 1 0.359632 1.590412 2 -0.065796 pspatm: atomic psp has been read and splines computed - pspini: atom type 3 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/PseudosHGH_pwteter/8o.6.hgh - pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/PseudosHGH_pwteter/8o.6.hgh - Hartwigsen-Goedecker-Hutter psp for O, from PRB58, 3641 (1998) - 8.00000 6.00000 10605 znucl, zion, pspdat 3 1 1 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well rloc= 0.2476210 cc1 = -16.5803180; cc2 = 2.3957010; cc3 = 0.0000000; cc4 = 0.0000000 rrs = 0.2217860; h11s= 18.2669170; h22s= 0.0000000; h33s= 0.0000000 rrp = 0.2568290; h11p= 0.0000000; h22p= 0.0000000; h33p= 0.0000000 k11p= 0.0044760; k22p= 0.0000000; k33p= 0.0000000 - Local part computed in reciprocal space. pspatm : COMMENT - the projectors are not normalized, so that the KB energies are not consistent with definition in PRB44, 8503 (1991). However, this does not influence the results obtained hereafter. pspatm : epsatm= 0.06537478 --- l ekb(1:nproj) --> 0 0.706436 pspatm: atomic psp has been read and splines computed 1.83934469E+04 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 255.000 255.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 1, } solver: {iscf: 7, nstep: 1, nline: 1, wfoptalg: 0, } tolerances: {tolwfr: 1.00E-12, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -248.93141563483 -2.489E+02 2.744E-02 9.806E+02 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.67260594E-02 sigma(3 2)= -1.10347508E-09 sigma(2 2)= 9.85069117E-03 sigma(3 1)= 3.06927192E-05 sigma(3 3)= 7.61236488E-03 sigma(2 1)= 1.34278653E-08 scprqt: WARNING - nstep= 1 was not enough SCF cycles to converge; maximum residual= 2.744E-02 exceeds tolwfr= 1.000E-12 --- !ResultsGS iteration_state: {dtset: 1, } comment : Summary of ground state results lattice_vectors: - [ -8.7194496, -0.0000170, 0.0031993, ] - [ 0.0040251, -0.0000057, -10.9228249, ] - [ 0.0000368, -18.8676777, 0.0000098, ] lattice_lengths: [ 8.71945, 10.92283, 18.86768, ] lattice_angles: [ 90.000, 90.000, 90.042, ] # degrees, (23, 13, 12) lattice_volume: 1.7969766E+03 convergence: {deltae: -2.489E+02, res2: 9.806E+02, residm: 2.744E-02, diffor: null, } etotal : -2.48931416E+02 entropy : 0.00000000E+00 fermie : 7.47839257E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 1.67260594E-02, 1.34278653E-08, 3.06927192E-05, ] - [ 1.34278653E-08, 9.85069117E-03, -1.10347508E-09, ] - [ 3.06927192E-05, -1.10347508E-09, 7.61236488E-03, ] pressure_GPa: -3.3529E+02 xred : - [ 9.3005E-01, 7.5001E-01, 4.0716E-01, Be] - [ 5.6995E-01, 7.4999E-01, 9.0716E-01, Be] - [ 6.9950E-02, 2.4999E-01, 5.9284E-01, Be] - [ 4.3005E-01, 2.5001E-01, 9.2840E-02, Be] - [ 4.9657E-01, 7.4928E-01, 2.3071E-01, Cr] - [ 3.4295E-03, 7.5072E-01, 7.3071E-01, Cr] - [ 5.0343E-01, 2.5072E-01, 7.6929E-01, Cr] - [ 9.9657E-01, 2.4928E-01, 2.6929E-01, Cr] - [ 5.0000E-01, 5.0000E-01, 5.0000E-01, Cr] - [ 1.0000E+00, 1.0000E+00, -5.5511E-17, Cr] - [ 5.0000E-01, 1.0000E+00, 5.0000E-01, Cr] - [ 1.0000E+00, 5.0000E-01, 1.0000E+00, Cr] - [ 2.7375E-01, 7.5023E-01, 4.0711E-01, O] - [ 2.2625E-01, 7.4977E-01, 9.0711E-01, O] - [ 7.2625E-01, 2.4977E-01, 5.9289E-01, O] - [ 7.7375E-01, 2.5023E-01, 9.2888E-02, O] - [ 7.2692E-01, 7.5020E-01, 5.9661E-02, O] - [ 7.7308E-01, 7.4980E-01, 5.5966E-01, O] - [ 2.7308E-01, 2.4980E-01, 9.4034E-01, O] - [ 2.2692E-01, 2.5020E-01, 4.4034E-01, O] - [ 7.6031E-01, 9.7482E-01, 3.3700E-01, O] - [ 7.3969E-01, 5.2518E-01, 8.3700E-01, O] - [ 2.3909E-01, 4.7496E-01, 6.6311E-01, O] - [ 2.6091E-01, 2.5044E-02, 1.6311E-01, O] - [ 2.3969E-01, 2.5181E-02, 6.6300E-01, O] - [ 2.6031E-01, 4.7482E-01, 1.6300E-01, O] - [ 7.6091E-01, 5.2504E-01, 3.3689E-01, O] - [ 7.3909E-01, 9.7496E-01, 8.3689E-01, O] cartesian_forces: # hartree/bohr - [ 2.79556771E-01, 2.69520725E-02, 1.54235514E-02, ] - [ -2.79556877E-01, 2.69509658E-02, -1.54235794E-02, ] - [ -2.79556771E-01, -2.69520725E-02, -1.54235514E-02, ] - [ 2.79556877E-01, -2.69509658E-02, 1.54235794E-02, ] - [ -3.92595024E-02, -2.41744952E-01, -2.23335492E-03, ] - [ 3.92604456E-02, -2.41744796E-01, 2.23360621E-03, ] - [ 3.92595024E-02, 2.41744952E-01, 2.23335492E-03, ] - [ -3.92604456E-02, 2.41744796E-01, -2.23360621E-03, ] - [ -0.00000000E+00, -1.61081466E-18, -1.23908820E-19, ] - [ -0.00000000E+00, -1.61081466E-18, -1.23908820E-19, ] - [ -0.00000000E+00, -1.61081466E-18, -1.23908820E-19, ] - [ -0.00000000E+00, -1.61081466E-18, -1.23908820E-19, ] - [ 7.61768935E-01, -7.44315666E-02, -2.27861045E-02, ] - [ -7.61768644E-01, -7.44345149E-02, 2.27861818E-02, ] - [ -7.61768935E-01, 7.44315666E-02, 2.27861045E-02, ] - [ 7.61768644E-01, 7.44345149E-02, -2.27861818E-02, ] - [ 5.23539676E-01, 1.21812664E-01, 1.17344787E-03, ] - [ -5.23540152E-01, 1.21810620E-01, -1.17357449E-03, ] - [ -5.23539676E-01, -1.21812664E-01, -1.17344787E-03, ] - [ 5.23540152E-01, -1.21810620E-01, 1.17357449E-03, ] - [ -3.66068747E-01, -2.67659113E-02, 2.76394983E-02, ] - [ 3.66068851E-01, -2.67645118E-02, -2.76394704E-02, ] - [ 3.43682646E-01, 1.45822690E-02, 2.55811763E-02, ] - [ -3.43682703E-01, 1.45809015E-02, -2.55811915E-02, ] - [ 3.66068747E-01, 2.67659113E-02, -2.76394983E-02, ] - [ -3.66068851E-01, 2.67645118E-02, 2.76394704E-02, ] - [ -3.43682646E-01, -1.45822690E-02, -2.55811763E-02, ] - [ 3.43682703E-01, -1.45809015E-02, 2.55811915E-02, ] force_length_stats: {min: 1.61557335E-18, max: 7.65735708E-01, mean: 3.63212342E-01, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 3.39141853 2 2.00000 3.48157561 3 2.00000 3.39141853 4 2.00000 3.48157561 5 2.00000 2.03954879 6 2.00000 2.07780482 7 2.00000 2.03954879 8 2.00000 2.07780482 9 2.00000 2.25159398 10 2.00000 1.76602163 11 2.00000 2.18723384 12 2.00000 2.21262496 13 2.00000 4.15198654 14 2.00000 4.16904579 15 2.00000 4.15198654 16 2.00000 4.16904579 17 2.00000 4.20096073 18 2.00000 4.15554594 19 2.00000 4.20096073 20 2.00000 4.15554594 21 2.00000 4.13753420 22 2.00000 4.24121211 23 2.00000 3.96328510 24 2.00000 4.21049631 25 2.00000 4.13753420 26 2.00000 4.24121211 27 2.00000 3.96328510 28 2.00000 4.21049631 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 95.422E-04; max= 27.443E-03 reduced coordinates (array xred) for 28 atoms 0.930049750000 0.750009750000 0.407159750000 0.569950250000 0.749990250000 0.907159750000 0.069950250000 0.249990250000 0.592840250000 0.430049750000 0.250009750000 0.092840250000 0.496570500000 0.749277000000 0.230713000000 0.003429500000 0.750723000000 0.730713000000 0.503429500000 0.250723000000 0.769287000000 0.996570500000 0.249277000000 0.269287000000 0.500000000000 0.500000000000 0.500000000000 1.000000000000 1.000000000000 -0.000000000000 0.500000000000 1.000000000000 0.500000000000 1.000000000000 0.500000000000 1.000000000000 0.273752750000 0.750229250000 0.407112000000 0.226247250000 0.749770750000 0.907112000000 0.726247250000 0.249770750000 0.592888000000 0.773752750000 0.250229250000 0.092888000000 0.726923500000 0.750196750000 0.059661250000 0.773076500000 0.749803250000 0.559661250000 0.273076500000 0.249803250000 0.940338750000 0.226923500000 0.250196750000 0.440338750000 0.760313250000 0.974819250000 0.336997500000 0.739686750000 0.525180750000 0.836997500000 0.239092250000 0.474956500000 0.663112500000 0.260907750000 0.025043500000 0.163112500000 0.239686750000 0.025180750000 0.663002500000 0.260313250000 0.474819250000 0.163002500000 0.760907750000 0.525043500000 0.336887500000 0.739092250000 0.974956500000 0.836887500000 rms dE/dt= 2.3814E+00; max dE/dt= 6.6423E+00; dE/dt below (all hartree) 1 2.437532292474 0.167343656076 0.508512575096 2 -2.437532292474 -0.167343656076 0.508512575096 3 -2.437532292474 -0.167343656076 -0.508512575096 4 2.437532292474 0.167343656076 -0.508512575096 5 -0.342318218851 -0.024237891192 -4.561164357152 6 0.342318218851 0.024237891192 -4.561164357152 7 0.342318218851 0.024237891192 4.561164357152 8 -0.342318218851 -0.024237891192 4.561164357152 9 0.000000000000 0.000000000000 0.000000000000 10 0.000000000000 0.000000000000 0.000000000000 11 0.000000000000 0.000000000000 0.000000000000 12 0.000000000000 0.000000000000 0.000000000000 13 6.642277468260 -0.251955260346 -1.404378620672 14 -6.642277468260 0.251955260346 -1.404378620672 15 -6.642277468260 0.251955260346 1.404378620672 16 6.642277468260 -0.251955260346 1.404378620672 17 4.564976140350 0.010710747925 2.298302792741 18 -4.564976140350 -0.010710747925 2.298302792741 19 -4.564976140350 -0.010710747925 -2.298302792741 20 4.564976140350 0.010710747925 -2.298302792741 21 -3.192006868093 0.303374718071 -0.504997383799 22 3.192006868093 -0.303374718071 -0.504997383799 23 2.996641918347 0.278035430370 0.275120650588 24 -2.996641918347 -0.278035430370 0.275120650588 25 3.192006868093 -0.303374718071 0.504997383799 26 -3.192006868093 0.303374718071 0.504997383799 27 -2.996641918347 -0.278035430370 -0.275120650588 28 2.996641918347 0.278035430370 -0.275120650588 cartesian coordinates (angstrom) at end: 1 -4.28976872228951 -4.06523403459095 -4.33356216898607 2 -2.62821167916462 -9.05740329363719 -4.33405651066226 3 -0.32221580105670 -5.91912296540954 -1.44484964174932 4 -1.98377284418159 -0.92695370636329 -1.44435530007313 5 -2.28964237391978 -2.30352490495061 -4.33006158938269 6 -0.01421090071888 -7.29569297101985 -4.33925192152339 7 -2.32234214942644 -7.68083209504987 -1.44835022135270 8 -4.59777362262733 -2.68866402898063 -1.43915988921200 9 -2.30599226167311 -4.99217850000024 -2.88920590536769 10 -4.61200400000000 -0.00001200000000 -5.77841700000000 11 -2.30492726167311 -4.99218000000024 -5.77926090536769 12 -4.61304952334622 -9.98435550000048 -2.88835681073539 13 -1.26152595388653 -4.06475137610270 -4.33594201419985 14 -1.04232044942763 -9.05692344717794 -4.33336966594405 15 -3.35045856945969 -5.91960562389779 -1.44246979653553 16 -3.56966407391858 -0.92743355282254 -1.44504214479134 17 -3.35252335566999 -0.59568729603303 -4.33498874555899 18 -3.56547058200010 -5.58786021022977 -4.33263354061268 19 -1.25946116767623 -9.38866970396746 -1.44342306517640 20 -1.04651394134612 -4.39649678977071 -1.44577827012271 21 -3.50610428888937 -3.36470907141466 -5.63327353601605 22 -3.41187884561648 -8.35688003686091 -3.03434587181324 23 -1.10217910730392 -6.62074755051257 -2.74489259096952 24 -1.20380680059781 -1.62857389711283 -0.14431162153033 25 -1.10588023445685 -6.61964792858582 -0.14513827471934 26 -1.20010567772974 -1.62747696313958 -2.74406593892215 27 -3.50980541604230 -3.36360944948791 -3.03351921976587 28 -3.40817772274841 -8.35578310288766 -5.63410018920506 cartesian forces (hartree/bohr) at end: 1 0.27955677140786 0.02695207245840 0.01542355143148 2 -0.27955687655756 0.02695096575216 -0.01542357944705 3 -0.27955677140786 -0.02695207245840 -0.01542355143148 4 0.27955687655756 -0.02695096575216 0.01542357944705 5 -0.03925950240422 -0.24174495158882 -0.00223335492029 6 0.03926044555697 -0.24174479609679 0.00223360620931 7 0.03925950240422 0.24174495158882 0.00223335492029 8 -0.03926044555697 0.24174479609679 -0.00223360620931 9 -0.00000000000000 -0.00000000000000 -0.00000000000000 10 -0.00000000000000 -0.00000000000000 -0.00000000000000 11 -0.00000000000000 -0.00000000000000 -0.00000000000000 12 -0.00000000000000 -0.00000000000000 -0.00000000000000 13 0.76176893483012 -0.07443156659991 -0.02278610445706 14 -0.76176864443419 -0.07443451490821 0.02278618182874 15 -0.76176893483012 0.07443156659991 0.02278610445706 16 0.76176864443419 0.07443451490821 -0.02278618182874 17 0.52353967647314 0.12181266364972 0.00117344786898 18 -0.52354015171376 0.12181061987113 -0.00117357448977 19 -0.52353967647314 -0.12181266364972 -0.00117344786898 20 0.52354015171376 -0.12181061987113 0.00117357448977 21 -0.36606874652830 -0.02676591126103 0.02763949826793 22 0.36606885095112 -0.02676451179684 -0.02763947044602 23 0.34368264623132 0.01458226898599 0.02558117634823 24 -0.34368270312048 0.01458090153805 -0.02558119150550 25 0.36606874652830 0.02676591126103 -0.02763949826793 26 -0.36606885095112 0.02676451179684 0.02763947044602 27 -0.34368264623132 -0.01458226898599 -0.02558117634823 28 0.34368270312048 -0.01458090153805 0.02558119150550 frms,max,avg= 2.4580861E-01 7.6176893E-01 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 14.37538596514949 1.38593117311719 0.79311083635818 2 -14.37539137216366 1.38587426399920 -0.79311227697666 3 -14.37538596514949 -1.38593117311719 -0.79311083635818 4 14.37539137216366 -1.38587426399920 0.79311227697666 5 -2.01880461352527 -12.43102417700153 -0.11484371784206 6 2.01885311238547 -12.43101618128047 0.11485663964175 7 2.01880461352527 12.43102417700153 0.11484371784206 8 -2.01885311238547 12.43101618128047 -0.11485663964175 9 -0.00000000000000 -0.00000000000000 -0.00000000000000 10 -0.00000000000000 -0.00000000000000 -0.00000000000000 11 -0.00000000000000 -0.00000000000000 -0.00000000000000 12 -0.00000000000000 -0.00000000000000 -0.00000000000000 13 39.17173030470800 -3.82742472119668 -1.17170850329572 14 -39.17171537195025 -3.82757632929276 1.17171248190684 15 -39.17173030470800 3.82742472119668 1.17170850329572 16 39.17171537195025 3.82757632929276 -1.17171248190684 17 26.92149032723848 6.26385848780930 0.06034111047139 18 -26.92151476509186 6.26375339249714 -0.06034762157382 19 -26.92149032723848 -6.26385848780930 -0.06034111047139 20 26.92151476509186 -6.26375339249714 0.06034762157382 21 -18.82401021667652 -1.37635838026233 1.42128002653485 22 18.82401558631365 -1.37628641692619 -1.42127859587493 23 17.67287075257801 0.74985035728338 1.31543686671012 24 -17.67287367793586 0.74978004028903 -1.31543764612819 25 18.82401021667652 1.37635838026233 -1.42128002653485 26 -18.82401558631365 1.37628641692619 1.42127859587493 27 -17.67287075257801 -0.74985035728338 -1.31543686671012 28 17.67287367793586 -0.74978004028903 1.31543764612819 frms,max,avg= 1.2639986E+01 3.9171730E+01 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 8.719450187391 10.922825659593 18.867677666285 bohr = 4.614134310603 5.780110392459 9.984345000021 angstroms prteigrs : about to open file t197o_EIG Fermi (or HOMO) energy (hartree) = 0.74784 Average Vxc (hartree)= -0.48302 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 80, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.33977 -0.31702 -0.29567 -0.28101 -0.23798 -0.23298 -0.23289 -0.23122 -0.22919 -0.22358 -0.21824 -0.21406 -0.21360 -0.21003 -0.20239 -0.19085 0.14828 0.17836 0.19210 0.19812 0.20837 0.22585 0.23181 0.23202 0.23960 0.27693 0.29065 0.30114 0.30635 0.30635 0.31611 0.34372 0.34494 0.35654 0.36277 0.36518 0.36697 0.36870 0.39218 0.39866 0.40668 0.40982 0.41269 0.41479 0.41598 0.42862 0.44806 0.47435 0.47454 0.49145 0.49516 0.52164 0.52281 0.52458 0.53305 0.54711 0.56307 0.57912 0.58123 0.58184 0.58906 0.59113 0.60759 0.61872 0.62776 0.62902 0.64973 0.66284 0.67369 0.68655 0.69709 0.69867 0.70527 0.71496 0.73808 0.74784 0.76117 0.80173 0.81562 0.83037 --- !EnergyTerms iteration_state : {dtset: 1, } comment : Components of total free energy in Hartree kinetic : 9.64484270723459E+01 hartree : 7.95587855985722E+00 xc : -5.89080495600441E+01 Ewald energy : -2.91382104471072E+02 psp_core : 1.02357740359446E+01 local_psp : -5.28289579781898E+01 non_local_psp : 3.95476167063298E+01 total_energy : -2.48931415634828E+02 total_energy_eV : -6.77376830565251E+03 band_energy : 4.70916573405267E+01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.67260594E-02 sigma(3 2)= -1.10347508E-09 sigma(2 2)= 9.85069117E-03 sigma(3 1)= 3.06927192E-05 sigma(3 3)= 7.61236488E-03 sigma(2 1)= 1.34278653E-08 -Cartesian components of stress tensor (GPa) [Pressure= -3.3529E+02 GPa] - sigma(1 1)= 4.92097575E+02 sigma(3 2)= -3.24653523E-05 - sigma(2 2)= 2.89817291E+02 sigma(3 1)= 9.03010823E-01 - sigma(3 3)= 2.23963469E+02 sigma(2 1)= 3.95061370E-04 == END DATASET(S) ============================================================== ================================================================================ -outvars: echo values of variables after computation -------- acell 8.7194501874E+00 1.0922825660E+01 1.8867677666E+01 Bohr amu 9.01218200E+00 5.19961000E+01 1.59994000E+01 ecut 2.00000000E+00 Hartree etotal -2.4893141563E+02 fcart 2.7955677141E-01 2.6952072458E-02 1.5423551431E-02 -2.7955687656E-01 2.6950965752E-02 -1.5423579447E-02 -2.7955677141E-01 -2.6952072458E-02 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-2.6764511797E-02 -2.7639470446E-02 3.4368264623E-01 1.4582268986E-02 2.5581176348E-02 -3.4368270312E-01 1.4580901538E-02 -2.5581191505E-02 3.6606874653E-01 2.6765911261E-02 -2.7639498268E-02 -3.6606885095E-01 2.6764511797E-02 2.7639470446E-02 -3.4368264623E-01 -1.4582268986E-02 -2.5581176348E-02 3.4368270312E-01 -1.4580901538E-02 2.5581191505E-02 - fftalg 312 istwfk 2 kptrlatt 1 0 0 0 1 0 0 0 1 kptrlen 8.71945019E+00 P mkmem 1 natom 28 nband 80 ngfft 12 15 27 nkpt 1 nline 1 nstep 1 nsym 4 ntypat 3 occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 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-3.0343458718E+00 -1.1021791073E+00 -6.6207475505E+00 -2.7448925910E+00 -1.2038068006E+00 -1.6285738971E+00 -1.4431162153E-01 -1.1058802345E+00 -6.6196479286E+00 -1.4513827472E-01 -1.2001056777E+00 -1.6274769631E+00 -2.7440659389E+00 -3.5098054160E+00 -3.3636094495E+00 -3.0335192198E+00 -3.4081777227E+00 -8.3557831029E+00 -5.6341001892E+00 xcart -8.1064880585E+00 -7.6821789915E+00 -8.1892456792E+00 -4.9666002929E+00 -1.7116011700E+01 -8.1901798496E+00 -6.0889961969E-01 -1.1185521351E+01 -2.7303701261E+00 -3.7487873854E+00 -1.7516886429E+00 -2.7294359557E+00 -4.3267970290E+00 -4.3530312106E+00 -8.1826305425E+00 -2.6854710460E-02 -1.3786861665E+01 -8.1999977533E+00 -4.3885906493E+00 -1.4514669132E+01 -2.7369852629E+00 -8.6885329678E+00 -5.0808386781E+00 -2.7196180520E+00 -4.3576938391E+00 -9.4338501715E+00 -5.4598079027E+00 -8.7154244838E+00 -2.2676713594E-05 -1.0919625612E+01 -4.3556812808E+00 -9.4338530061E+00 -1.0921220362E+01 -8.7174002366E+00 -1.8867697508E+01 -5.4582033463E+00 -2.3839385624E+00 -7.6812668991E+00 -8.1937429349E+00 -1.9697001921E+00 -1.7115104922E+01 -8.1888819012E+00 -6.3314491159E+00 -1.1186433444E+01 -2.7258728704E+00 -6.7456874861E+00 -1.7525954213E+00 -2.7307339041E+00 -6.3353509963E+00 -1.1256858503E+00 -8.1919415182E+00 -6.7377629348E+00 -1.0559525466E+01 -8.1874908259E+00 -2.3800366819E+00 -1.7742014493E+01 -2.7276742871E+00 -1.9776247434E+00 -8.3081748768E+00 -2.7321249794E+00 -6.6255768993E+00 -6.3583786618E+00 -1.0645344215E+01 -6.4475166168E+00 -1.5792214595E+01 -5.7340826902E+00 -2.0828166622E+00 -1.2511399665E+01 -5.1870952611E+00 -2.2748651700E+00 -3.0775586527E+00 -2.7270944248E-01 -2.0898107789E+00 -1.2509321681E+01 -2.7427159062E-01 -2.2678710614E+00 -3.0754857479E+00 -5.1855331151E+00 -6.6325710160E+00 -6.3563006775E+00 -5.7325205442E+00 -6.4405225082E+00 -1.5790141690E+01 -1.0646906363E+01 xred 9.3004975000E-01 7.5000975000E-01 4.0715975000E-01 5.6995025000E-01 7.4999025000E-01 9.0715975000E-01 6.9950250000E-02 2.4999025000E-01 5.9284025000E-01 4.3004975000E-01 2.5000975000E-01 9.2840250000E-02 4.9657050000E-01 7.4927700000E-01 2.3071300000E-01 3.4295000000E-03 7.5072300000E-01 7.3071300000E-01 5.0342950000E-01 2.5072300000E-01 7.6928700000E-01 9.9657050000E-01 2.4927700000E-01 2.6928700000E-01 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 1.0000000000E+00 1.0000000000E+00 -5.5511151231E-17 5.0000000000E-01 1.0000000000E+00 5.0000000000E-01 1.0000000000E+00 5.0000000000E-01 1.0000000000E+00 2.7375275000E-01 7.5022925000E-01 4.0711200000E-01 2.2624725000E-01 7.4977075000E-01 9.0711200000E-01 7.2624725000E-01 2.4977075000E-01 5.9288800000E-01 7.7375275000E-01 2.5022925000E-01 9.2888000000E-02 7.2692350000E-01 7.5019675000E-01 5.9661250000E-02 7.7307650000E-01 7.4980325000E-01 5.5966125000E-01 2.7307650000E-01 2.4980325000E-01 9.4033875000E-01 2.2692350000E-01 2.5019675000E-01 4.4033875000E-01 7.6031325000E-01 9.7481925000E-01 3.3699750000E-01 7.3968675000E-01 5.2518075000E-01 8.3699750000E-01 2.3909225000E-01 4.7495650000E-01 6.6311250000E-01 2.6090775000E-01 2.5043500000E-02 1.6311250000E-01 2.3968675000E-01 2.5180750000E-02 6.6300250000E-01 2.6031325000E-01 4.7481925000E-01 1.6300250000E-01 7.6090775000E-01 5.2504350000E-01 3.3688750000E-01 7.3909225000E-01 9.7495650000E-01 8.3688750000E-01 znucl 4.00000 24.00000 8.00000 ================================================================================ - Timing analysis has been suppressed with timopt=0 ================================================================================ Suggested references for the acknowledgment of ABINIT usage. The users of ABINIT have little formal obligations with respect to the ABINIT group (those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt). However, it is common practice in the scientific literature, to acknowledge the efforts of people that have made the research possible. In this spirit, please find below suggested citations of work written by ABINIT developers, corresponding to implementations inside of ABINIT that you have used in the present run. Note also that it will be of great value to readers of publications presenting these results, to read papers enabling them to understand the theoretical formalism and details of the ABINIT implementation. For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments. - - [1] The Abinit project: Impact, environment and recent developments. - Computer Phys. Comm. 248, 107042 (2020). - X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken, - J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval, - G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier, - J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras, - D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet, - W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins, - H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon, - S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent, - M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig - Comment: the fifth generic paper describing the ABINIT project. - Note that a version of this paper, that is not formatted for Computer Phys. Comm. - is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf . - The licence allows the authors to put it on the Web. - DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020 - - [2] ABINIT: Overview, and focus on selected capabilities - J. Chem. Phys. 152, 124102 (2020). - A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet, - J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval, - G.Brunin, D.Caliste, M.Cote, - J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras, - D.R.Hamann, G.Hautier, F.Jollet, G. Jomard, - A.Martin, - H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes, - S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent, - M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze. - Comment: a global overview of ABINIT, with focus on selected capabilities . - Note that a version of this paper, that is not formatted for J. Chem. Phys - is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf . - The licence allows the authors to put it on the Web. - DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020 - - [3] Recent developments in the ABINIT software package. - Computer Phys. Comm. 205, 106 (2016). - X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt, - C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval - D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro, - B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi, - Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux, - A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins, - M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese, - A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent, - M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor, - B.Xu, A.Zhou, J.W.Zwanziger. - Comment: the fourth generic paper describing the ABINIT project. - Note that a version of this paper, that is not formatted for Computer Phys. Comm. - is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf . - The licence allows the authors to put it on the Web. - DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016 - - And optionally: - - [4] ABINIT: First-principles approach of materials and nanosystem properties. - Computer Phys. Comm. 180, 2582-2615 (2009). - X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval, - D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi - S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet, - M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf, - M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger - Comment: the third generic paper describing the ABINIT project. - Note that a version of this paper, that is not formatted for Computer Phys. Comm. - is available at https://www.abinit.org/sites/default/files/ABINIT_CPC_v10.pdf . - The licence allows the authors to put it on the Web. - DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2009 - - Proc. 0 individual time (sec): cpu= 1.7 wall= 1.7 ================================================================================ Calculation completed. .Delivered 3 WARNINGs and 5 COMMENTs to log file. +Overall time at end (sec) : cpu= 1.7 wall= 1.7