.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 : Sat 15 Jul 2023. - ( at 12h08 ) - input file -> /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/TestBot_MPI1/v8_t66/t66.abi - output file -> t66.abo - root for input files -> t66i - root for output files -> t66o DATASET 1 : space group Im -3 m (#229); Bravais cI (body-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 1. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 20 mpssoang = 3 mqgrid = 3001 natom = 1 nloc_mem = 1 nspden = 2 nspinor = 1 nsppol = 2 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 3 xclevel = 1 - mband = 22 mffmem = 1 mkmem = 8 mpw = 370 nfft = 8000 nkpt = 8 ================================================================================ P This job should need less than 7.084 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 1.989 Mbytes ; DEN or POT disk file : 0.124 Mbytes. ================================================================================ DATASET 2 : space group Im -3 m (#229); Bravais cI (body-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 2 (RF). intxc = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 20 mpssoang = 3 mqgrid = 3001 natom = 1 nloc_mem = 1 nspden = 2 nspinor = 1 nsppol = 2 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 3 xclevel = 1 - mband = 22 mffmem = 1 mkmem = 8 - mkqmem = 8 mk1mem = 8 mpw = 370 nfft = 8000 nkpt = 8 ================================================================================ P This job should need less than 9.505 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 1.989 Mbytes ; DEN or POT disk file : 0.124 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 5.4200000000E+00 5.4200000000E+00 5.4200000000E+00 Bohr amu 5.58470000E+01 ecut 2.00000000E+01 Hartree - fftalg 312 getwfk1 0 getwfk2 1 istwfk 1 1 1 1 1 1 1 1 jdtset 1 2 kpt 0.00000000E+00 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 kptopt 3 kptrlatt 2 0 0 0 2 0 0 0 2 kptrlen 9.38771538E+00 P mkmem 8 P mkqmem 8 P mk1mem 8 natom 1 nband 22 ndtset 2 ngfft 20 20 20 nkpt 8 nspden 2 nsppol 2 nstep 50 nsym 48 ntypat 1 occ 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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0.000000 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 occopt 3 optdriver1 0 optdriver2 1 prtpot1 0 prtpot2 1 prtvol 1 prtwf1 1 prtwf2 -1 rfdir1 1 1 1 rfdir2 0 0 1 rfmagn1 0 rfmagn2 1 rprim -5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 -5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 -5.0000000000E-01 so_psp 0 spgroup 229 spinat 0.0000000000E+00 0.0000000000E+00 4.0000000000E+00 symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1 -1 -1 -1 0 0 1 0 1 0 1 1 1 0 0 -1 0 -1 0 0 1 0 1 0 0 -1 -1 -1 0 -1 0 -1 0 0 1 1 1 0 0 1 -1 -1 -1 1 0 0 0 0 -1 1 1 1 -1 0 0 0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1 -1 -1 -1 0 0 1 1 0 0 1 1 1 0 0 -1 -1 0 0 1 0 0 0 1 0 -1 -1 -1 -1 0 0 0 -1 0 1 1 1 0 0 1 -1 -1 -1 0 1 0 0 0 -1 1 1 1 0 -1 0 -1 -1 -1 1 0 0 0 0 1 1 1 1 -1 0 0 0 0 -1 0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0 1 0 0 -1 -1 -1 0 1 0 -1 0 0 1 1 1 0 -1 0 0 0 1 0 1 0 -1 -1 -1 0 0 -1 0 -1 0 1 1 1 1 0 0 -1 -1 -1 0 0 1 -1 0 0 1 1 1 0 0 -1 0 1 0 0 0 1 -1 -1 -1 0 -1 0 0 0 -1 1 1 1 -1 -1 -1 1 0 0 0 1 0 1 1 1 -1 0 0 0 -1 0 0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0 0 1 0 -1 -1 -1 0 0 1 0 -1 0 1 1 1 0 0 -1 1 0 0 0 0 1 -1 -1 -1 -1 0 0 0 0 -1 1 1 1 -1 -1 -1 0 1 0 1 0 0 1 1 1 0 -1 0 -1 0 0 0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 -1 0 1 0 0 0 1 1 1 1 0 -1 0 0 0 -1 1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0 0 1 0 -1 -1 -1 1 0 0 0 -1 0 1 1 1 -1 0 0 0 0 1 1 0 0 -1 -1 -1 0 0 -1 -1 0 0 1 1 1 toldfe1 0.00000000E+00 Hartree toldfe2 1.00000000E-06 Hartree tolvrs1 1.00000000E-10 tolvrs2 0.00000000E+00 typat 1 wtk 0.12500 0.12500 0.12500 0.12500 0.12500 0.12500 0.12500 0.12500 znucl 26.00000 ================================================================================ chkinp: Checking input parameters for consistency, jdtset= 1. chkinp: Checking input parameters for consistency, jdtset= 2. ================================================================================ == DATASET 1 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 1, } dimensions: {natom: 1, nkpt: 8, mband: 22, nsppol: 2, nspinor: 1, nspden: 2, mpw: 370, } cutoff_energies: {ecut: 20.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 3.00000000E+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)= -2.7100000 2.7100000 2.7100000 G(1)= 0.0000000 0.1845018 0.1845018 R(2)= 2.7100000 -2.7100000 2.7100000 G(2)= 0.1845018 0.0000000 0.1845018 R(3)= 2.7100000 2.7100000 -2.7100000 G(3)= 0.1845018 0.1845018 0.0000000 Unit cell volume ucvol= 7.9610044E+01 bohr^3 Angles (23,13,12)= 1.09471221E+02 1.09471221E+02 1.09471221E+02 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 20 20 20 ecut(hartree)= 20.000 => boxcut(ratio)= 2.12179 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/PseudosTM_pwteter/26fe.pspnc - pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/PseudosTM_pwteter/26fe.pspnc - Troullier-Martins psp for element Fe Thu Oct 27 17:35:05 EDT 1994 - 26.00000 8.00000 940714 znucl, zion, pspdat 1 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well 0 4.333 10.868 0 2.2918558 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 1 1.213 4.197 1 2.8345121 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 2 18.664 23.972 1 2.2918558 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 1.56404770202776 2.06158206779471 6.88331421535388 rchrg,fchrg,qchrg pspatm : epsatm= 62.03296659 --- l ekb(1:nproj) --> 1 1.561134 2 -8.115829 pspatm: atomic psp has been read and splines computed 4.96263733E+02 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- P newkpt: treating 22 bands with npw= 321 for ikpt= 1 by node 0 P newkpt: treating 22 bands with npw= 340 for ikpt= 2 by node 0 P newkpt: treating 22 bands with npw= 340 for ikpt= 3 by node 0 P newkpt: treating 22 bands with npw= 340 for ikpt= 4 by node 0 P newkpt: treating 22 bands with npw= 340 for ikpt= 5 by node 0 P newkpt: treating 22 bands with npw= 340 for ikpt= 6 by node 0 P newkpt: treating 22 bands with npw= 340 for ikpt= 7 by node 0 P newkpt: treating 22 bands with npw= 370 for ikpt= 8 by node 0 P newkpt: treating 22 bands with npw= 321 for ikpt= 1 by node 0 P newkpt: treating 22 bands with npw= 340 for ikpt= 2 by node 0 P newkpt: treating 22 bands with npw= 340 for ikpt= 3 by node 0 P newkpt: treating 22 bands with npw= 340 for ikpt= 4 by node 0 P newkpt: treating 22 bands with npw= 340 for ikpt= 5 by node 0 P newkpt: treating 22 bands with npw= 340 for ikpt= 6 by node 0 P newkpt: treating 22 bands with npw= 340 for ikpt= 7 by node 0 P newkpt: treating 22 bands with npw= 370 for ikpt= 8 by node 0 _setup2: Arith. and geom. avg. npw (full set) are 341.375 341.152 ================================================================================ --- !BeginCycle iteration_state: {dtset: 1, } solver: {iscf: 7, nstep: 50, nline: 4, wfoptalg: 0, } tolerances: {tolvrs: 1.00E-10, } ... iter Etot(hartree) deltaE(h) residm vres2 magn ETOT 1 -23.632504525289 -2.36E+01 1.65E-01 3.32E+03 1.996 ETOT 2 -24.234271448877 -6.02E-01 2.75E-02 1.59E+03 1.490 ETOT 3 -24.785954211467 -5.52E-01 3.75E-02 1.24E+01 2.412 ETOT 4 -24.793505400464 -7.55E-03 2.98E-03 1.26E+00 2.695 ETOT 5 -24.788284614512 5.22E-03 1.66E-03 1.82E+01 3.235 ETOT 6 -24.795957173316 -7.67E-03 1.58E-03 1.78E+00 3.181 ETOT 7 -24.796939237943 -9.82E-04 6.59E-04 6.13E-02 3.309 ETOT 8 -24.796940183493 -9.46E-07 4.14E-04 3.35E-02 3.287 ETOT 9 -24.796955560787 -1.54E-05 1.66E-04 2.52E-02 3.316 ETOT 10 -24.796965780060 -1.02E-05 9.91E-05 3.26E-03 3.319 ETOT 11 -24.796967648858 -1.87E-06 3.85E-05 1.27E-04 3.324 ETOT 12 -24.796967734778 -8.59E-08 2.39E-05 4.00E-07 3.325 ETOT 13 -24.796967735085 -3.08E-10 8.46E-06 5.23E-10 3.325 ETOT 14 -24.796967735085 4.62E-14 5.63E-06 1.30E-11 3.325 At SCF step 14 vres2 = 1.30E-11 < tolvrs= 1.00E-10 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 8.98033673E-03 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 8.98033673E-03 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 8.98033673E-03 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 1, } comment : Summary of ground state results lattice_vectors: - [ -2.7100000, 2.7100000, 2.7100000, ] - [ 2.7100000, -2.7100000, 2.7100000, ] - [ 2.7100000, 2.7100000, -2.7100000, ] lattice_lengths: [ 4.69386, 4.69386, 4.69386, ] lattice_angles: [109.471, 109.471, 109.471, ] # degrees, (23, 13, 12) lattice_volume: 7.9610044E+01 convergence: {deltae: 4.619E-14, res2: 1.295E-11, residm: 5.631E-06, diffor: null, } etotal : -2.47969677E+01 entropy : 0.00000000E+00 fermie : -2.60907191E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 8.98033673E-03, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 8.98033673E-03, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 8.98033673E-03, ] pressure_GPa: -2.6421E+02 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Fe] cartesian_forces: # hartree/bohr - [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, } ... Integrated electronic and magnetization densities in atomic spheres: --------------------------------------------------------------------- Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment. Atom Radius up_density dn_density Total(up+dn) Diff(up-dn) 1 2.00000 4.496153 1.611719 6.107872 2.884434 --------------------------------------------------------------------- Sum: 4.496153 1.611719 6.107872 2.884434 Total magnetization (from the atomic spheres): 2.884434 Total magnetization (exact up - dn): 3.325184 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 38.496E-09; max= 56.307E-07 reduced coordinates (array xred) for 1 atoms 0.000000000000 0.000000000000 0.000000000000 rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 -0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 5.420000000000 5.420000000000 5.420000000000 bohr = 2.868140470558 2.868140470558 2.868140470558 angstroms prteigrs : about to open file t66o_DS1_EIG Fermi (or HOMO) energy (hartree) = -0.26091 Average Vxc (hartree)= -0.51312 Magnetization (Bohr magneton)= 3.32518413E+00 Total spin up = 5.66259207E+00 Total spin down = 2.33740793E+00 Eigenvalues (hartree) for nkpt= 8 k points, SPIN UP: kpt# 1, nband= 22, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.62230 -0.37163 -0.37163 -0.37163 -0.31874 -0.31874 0.64562 0.64562 0.64562 0.84412 0.84412 0.84412 0.87260 0.87260 1.10866 1.10866 1.10866 1.36529 2.12279 2.12279 2.12279 2.24968 occupation numbers for kpt# 1 1.00000 0.99998 0.99998 0.99998 0.99693 0.99693 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 prteigrs : prtvol=0 or 1, do not print more k-points. Eigenvalues (hartree) for nkpt= 8 k points, SPIN DOWN: kpt# 1, nband= 22, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.57329 -0.26883 -0.26883 -0.26883 -0.19121 -0.19121 0.68681 0.68681 0.68681 0.91117 0.91117 0.91117 0.92634 0.92634 1.16600 1.16600 1.16600 1.43522 2.17564 2.17564 2.17564 2.31682 occupation numbers for kpt# 1 1.00000 0.68822 0.68822 0.68822 0.00094 0.00094 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 prteigrs : prtvol=0 or 1, do not print more k-points. --- !EnergyTerms iteration_state : {dtset: 1, } comment : Components of total free energy in Hartree kinetic : 2.50984481684638E+01 hartree : 2.60445328508493E+00 xc : -1.05729496438424E+01 Ewald energy : -2.14862491483900E+01 psp_core : 6.23368243229720E+00 local_psp : 2.13329840037356E+00 non_local_psp : -2.87947870449617E+01 internal : -2.47841035509747E+01 '-kT*entropy' : -1.28641841106005E-02 total_energy : -2.47969677350853E+01 total_energy_eV : -6.74759807603441E+02 band_energy : -2.87194765928066E+00 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 8.98033673E-03 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 8.98033673E-03 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 8.98033673E-03 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -2.6421E+02 GPa] - sigma(1 1)= 2.64210584E+02 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 2.64210584E+02 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 2.64210584E+02 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 2 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 2, } dimensions: {natom: 1, nkpt: 8, mband: 22, nsppol: 2, nspinor: 1, nspden: 2, mpw: 370, } cutoff_energies: {ecut: 20.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 3.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 1, rfmagn: 1, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 1. 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)= -2.7100000 2.7100000 2.7100000 G(1)= 0.0000000 0.1845018 0.1845018 R(2)= 2.7100000 -2.7100000 2.7100000 G(2)= 0.1845018 0.0000000 0.1845018 R(3)= 2.7100000 2.7100000 -2.7100000 G(3)= 0.1845018 0.1845018 0.0000000 Unit cell volume ucvol= 7.9610044E+01 bohr^3 Angles (23,13,12)= 1.09471221E+02 1.09471221E+02 1.09471221E+02 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 20 20 20 ecut(hartree)= 20.000 => boxcut(ratio)= 2.12179 -------------------------------------------------------------------------------- ==> initialize data related to q vector <== The list of irreducible perturbations for this q vector is: 1) idir= 3 ipert= 6 ================================================================================ -------------------------------------------------------------------------------- Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000 The set of symmetries contains only one element for this perturbation. symkpt : not enough symmetry to change the number of k points. -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- dfpt_looppert : total number of electrons, from k and k+q fully or partially occupied states are 8.000000E+00 and 8.000000E+00. Initialisation of the first-order wave-functions : ireadwf= 0 --- !BeginCycle iteration_state: {dtset: 2, } solver: {iscf: 7, nstep: 50, nline: 4, wfoptalg: 0, } tolerances: {toldfe: 1.00E-06, } ... iter 2DEtotal(Ha) deltaE(Ha) residm vres2 -ETOT 1 12.142549007310 1.214E+01 3.309E-32 7.265E+03 ETOT 2 17.562182618412 5.420E+00 1.358E-03 1.388E+04 ETOT 3 12.291330265289 -5.271E+00 1.303E-03 1.174E+03 ETOT 4 13.719978999341 1.429E+00 1.161E-04 6.635E+00 ETOT 5 14.967390527019 1.247E+00 2.222E-05 8.231E-02 ETOT 6 15.084638355986 1.172E-01 5.407E-07 9.984E-05 ETOT 7 15.088474507841 3.836E-03 5.031E-08 6.622E-07 ETOT 8 15.088595886723 1.214E-04 1.861E-09 7.020E-10 ETOT 9 15.088601729536 5.843E-06 3.014E-09 1.571E-12 ETOT 10 15.088602269660 5.401E-07 4.547E-10 1.314E-14 ETOT 11 15.088602270626 9.653E-10 7.403E-10 2.017E-15 At SCF step 11, etot is converged : for the second time, diff in etot= 9.653E-10 < toldfe= 1.000E-06 ------------------------------------------------------------------------ Integrals of the first order density n^(1) and magnetization m^(1): ------------------------------------------------------------------------ n^(1) = 0.00000000E+00 m^(1) = 0.30177205E+02 ------------------------------------------------------------------------ ================================================================================ ----iterations are completed or convergence reached---- dfpt_looppert: DFPT cycle converged with prtwf=-1. Will skip output of the 1st-order WFK file. Mean square residual over all n,k,spin= 23.508E-13; max= 74.026E-11 Eight components of 2nd-order total energy (hartree) are 1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions kin0= 1.28559452E-01 eigvalue= 7.57409117E-03 local= -6.76904161E-03 4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs loc psp = 0.00000000E+00 Hartree= 1.99038581E+00 xc= -1.52507994E+01 note that "loc psp" includes a xc core correction that could be resolved 7,8,9: eventually, occupation + non-local contributions edocc= 2.82485854E+01 enl0= -2.89340622E-02 enl1= 0.00000000E+00 1-9 gives the relaxation energy (to be shifted if some occ is /=2.0) erelax= 1.50886023E+01 ================================================================================ ---- first-order wavefunction calculations are completed ---- ==> Compute Derivative Database <== 2nd-order matrix (non-cartesian coordinates, masses not included, asr not included ) j1 j2 matrix element dir pert dir pert real part imaginary part 1 1 2 3 0.0000000000 0.0000000000 1 1 3 3 0.0000000000 0.0000000000 2 1 1 3 0.0000000000 0.0000000000 2 1 3 3 0.0000000000 0.0000000000 3 1 1 3 0.0000000000 0.0000000000 3 1 2 3 0.0000000000 0.0000000000 1 3 2 1 0.0000000000 0.0000000000 1 3 3 1 0.0000000000 0.0000000000 2 3 1 1 0.0000000000 0.0000000000 2 3 3 1 0.0000000000 0.0000000000 3 3 1 1 0.0000000000 0.0000000000 3 3 2 1 0.0000000000 0.0000000000 == END DATASET(S) ============================================================== ================================================================================ -outvars: echo values of variables after computation -------- acell 5.4200000000E+00 5.4200000000E+00 5.4200000000E+00 Bohr amu 5.58470000E+01 ecut 2.00000000E+01 Hartree etotal1 -2.4796967735E+01 etotal2 1.5088602271E+01 fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 fcart2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 - fftalg 312 getwfk1 0 getwfk2 1 istwfk 1 1 1 1 1 1 1 1 jdtset 1 2 kpt 0.00000000E+00 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 kptopt 3 kptrlatt 2 0 0 0 2 0 0 0 2 kptrlen 9.38771538E+00 P mkmem 8 P mkqmem 8 P mk1mem 8 natom 1 nband 22 ndtset 2 ngfft 20 20 20 nkpt 8 nspden 2 nsppol 2 nstep 50 nsym 48 ntypat 1 occ 1.000000 0.999984 0.999984 0.999984 0.996930 0.996930 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 1.000000 0.999172 0.996642 0.977766 0.757901 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 1.000000 0.999172 0.996642 0.977766 0.757901 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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 0.688217 0.688217 0.688217 0.000939 0.000939 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.999997 0.997797 0.266839 0.006497 0.000713 0.000039 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.999997 0.997797 0.266839 0.006497 0.000713 0.000039 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.999997 0.997797 0.266839 0.006497 0.000713 0.000039 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.999997 0.997797 0.266839 0.006497 0.000713 0.000039 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.999997 0.997797 0.266839 0.006497 0.000713 0.000039 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.999997 0.997797 0.266839 0.006497 0.000713 0.000039 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.999984 0.999984 0.000490 0.000490 0.000490 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 occopt 3 optdriver1 0 optdriver2 1 prtpot1 0 prtpot2 1 prtvol 1 prtwf1 1 prtwf2 -1 rfdir1 1 1 1 rfdir2 0 0 1 rfmagn1 0 rfmagn2 1 rprim -5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 -5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 -5.0000000000E-01 so_psp 0 spgroup 229 spinat 0.0000000000E+00 0.0000000000E+00 4.0000000000E+00 strten1 8.9803367345E-03 8.9803367345E-03 8.9803367345E-03 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1 -1 -1 -1 0 0 1 0 1 0 1 1 1 0 0 -1 0 -1 0 0 1 0 1 0 0 -1 -1 -1 0 -1 0 -1 0 0 1 1 1 0 0 1 -1 -1 -1 1 0 0 0 0 -1 1 1 1 -1 0 0 0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1 -1 -1 -1 0 0 1 1 0 0 1 1 1 0 0 -1 -1 0 0 1 0 0 0 1 0 -1 -1 -1 -1 0 0 0 -1 0 1 1 1 0 0 1 -1 -1 -1 0 1 0 0 0 -1 1 1 1 0 -1 0 -1 -1 -1 1 0 0 0 0 1 1 1 1 -1 0 0 0 0 -1 0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0 1 0 0 -1 -1 -1 0 1 0 -1 0 0 1 1 1 0 -1 0 0 0 1 0 1 0 -1 -1 -1 0 0 -1 0 -1 0 1 1 1 1 0 0 -1 -1 -1 0 0 1 -1 0 0 1 1 1 0 0 -1 0 1 0 0 0 1 -1 -1 -1 0 -1 0 0 0 -1 1 1 1 -1 -1 -1 1 0 0 0 1 0 1 1 1 -1 0 0 0 -1 0 0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0 0 1 0 -1 -1 -1 0 0 1 0 -1 0 1 1 1 0 0 -1 1 0 0 0 0 1 -1 -1 -1 -1 0 0 0 0 -1 1 1 1 -1 -1 -1 0 1 0 1 0 0 1 1 1 0 -1 0 -1 0 0 0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 -1 0 1 0 0 0 1 1 1 1 0 -1 0 0 0 -1 1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0 0 1 0 -1 -1 -1 1 0 0 0 -1 0 1 1 1 -1 0 0 0 0 1 1 0 0 -1 -1 -1 0 0 -1 -1 0 0 1 1 1 toldfe1 0.00000000E+00 Hartree toldfe2 1.00000000E-06 Hartree tolvrs1 1.00000000E-10 tolvrs2 0.00000000E+00 typat 1 wtk 0.12500 0.12500 0.12500 0.12500 0.12500 0.12500 0.12500 0.12500 znucl 26.00000 ================================================================================ - 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= 10.3 wall= 10.3 ================================================================================ Calculation completed. .Delivered 0 WARNINGs and 3 COMMENTs to log file. +Overall time at end (sec) : cpu= 10.3 wall= 10.3