.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 12h03 ) - input file -> /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/TestBot_MPI1/v6_t36/t36.abi - output file -> t36.abo - root for input files -> t36i - root for output files -> t36o DATASET 1 : space group Fm -3 m (#225); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 1. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 4 lnmax = 4 mgfft = 18 mpssoang = 3 mqgrid = 3001 natom = 3 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 2 occopt = 1 xclevel = 1 - mband = 12 mffmem = 1 mkmem = 2 mpw = 232 nfft = 5832 nkpt = 2 ================================================================================ P This job should need less than 2.664 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.087 Mbytes ; DEN or POT disk file : 0.046 Mbytes. ================================================================================ DATASET 2 : space group Fm -3 m (#225); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 2 (RF). intxc = 0 iscf = 7 lmnmax = 4 lnmax = 4 mgfft = 18 mpssoang = 3 mqgrid = 3001 natom = 3 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 2 occopt = 1 xclevel = 1 - mband = 12 mffmem = 1 mkmem = 32 - mkqmem = 32 mk1mem = 32 mpw = 232 nfft = 5832 nkpt = 32 ================================================================================ P This job should need less than 6.716 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 1.361 Mbytes ; DEN or POT disk file : 0.046 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 9.4711884277E+00 9.4711884277E+00 9.4711884277E+00 Bohr amu 9.12240000E+01 1.59994000E+01 diemac 4.00000000E+00 ecut 8.00000000E+00 Hartree - fftalg 312 getwfk1 0 getwfk2 1 ixc 3 jdtset 1 2 kpt1 -2.50000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 0.00000000E+00 0.00000000E+00 kpt2 -2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 -2.50000000E-01 -2.50000000E-01 2.50000000E-01 -2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 2.50000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 2.50000000E-01 5.00000000E-01 -2.50000000E-01 5.00000000E-01 -2.50000000E-01 -2.50000000E-01 -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 0.00000000E+00 2.50000000E-01 0.00000000E+00 2.50000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 -2.50000000E-01 2.50000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 -2.50000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 -2.50000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 2.50000000E-01 2.50000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 kptopt1 1 kptopt2 3 kptrlatt 2 -2 2 -2 2 2 -2 -2 2 kptrlen 1.89423769E+01 P mkmem1 2 P mkmem2 32 P mkqmem1 2 P mkqmem2 32 P mk1mem1 2 P mk1mem2 32 natom 3 nband1 12 nband2 12 ndtset 2 ngfft 18 18 18 nkpt1 2 nkpt2 32 nqpt1 0 nqpt2 1 nstep 16 nsym 48 ntypat 2 occ1 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 occ2 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 optdriver1 0 optdriver2 1 prtpot1 0 prtpot2 1 qpt1 0.00000000E+00 0.00000000E+00 0.00000000E+00 qpt2 5.00000000E-01 0.00000000E+00 5.00000000E-01 rfphon1 0 rfphon2 1 rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01 spgroup 225 symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 -1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0 0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1 -1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1 0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0 1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0 0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0 0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1 0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0 1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1 0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0 0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0 0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0 -1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1 0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0 1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1 0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0 timopt 2 tolvrs1 1.00000000E-15 tolvrs2 1.00000000E-10 typat 1 2 2 wtk1 0.75000 0.25000 wtk2 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.2529842635E+00 1.2529842635E+00 1.2529842635E+00 3.7589527906E+00 3.7589527906E+00 3.7589527906E+00 xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.3677971069E+00 2.3677971069E+00 2.3677971069E+00 7.1033913208E+00 7.1033913208E+00 7.1033913208E+00 xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.5000000000E-01 2.5000000000E-01 2.5000000000E-01 7.5000000000E-01 7.5000000000E-01 7.5000000000E-01 znucl 40.00000 8.00000 ================================================================================ 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: 3, nkpt: 2, mband: 12, nsppol: 1, nspinor: 1, nspden: 1, mpw: 232, } cutoff_energies: {ecut: 8.0, pawecutdg: -1.0, } electrons: {nelect: 2.40000000E+01, 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: old Teter (4/91) fit to Ceperley-Alder data - ixc=3 Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 4.7355942 4.7355942 G(1)= -0.1055834 0.1055834 0.1055834 R(2)= 4.7355942 0.0000000 4.7355942 G(2)= 0.1055834 -0.1055834 0.1055834 R(3)= 4.7355942 4.7355942 0.0000000 G(3)= 0.1055834 0.1055834 -0.1055834 Unit cell volume ucvol= 2.1239948E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 18 ecut(hartree)= 8.000 => boxcut(ratio)= 2.11743 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/40zr.971106_mod - pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/40zr.971106_mod - Zr, exnc+self, no core, rcs=1.75, rcp=1.55, rcd=1.7, ecut 25/34 (Ar+3d10)+4s2 4p - 40.00000 12.00000 971106 znucl, zion, pspdat 4 3 2 2 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well 0 0.000 0.000 2 1.7548441 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 1 0.000 0.000 2 1.5486344 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 2 0.000 0.000 0 1.6965489 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg pspatm : epsatm= 25.64271225 --- l ekb(1:nproj) --> 0 3.332087 -0.826465 1 2.511056 -0.210407 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/8o.phoney_mod - pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/8o.phoney_mod - Compromise psp for oxygen with rc=1.5 ec=25 double reference - 8.00000 6.00000 980710 znucl, zion, pspdat 5 3 1 1 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well 1.000000E-06 3.075239E-02 r1 and al (Hamman grid) 0 0.000 0.000 2 1.4915765 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 1 0.000 0.000 0 1.4915765 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg pspatm : epsatm= 1.43569736 --- l ekb(1:nproj) --> 0 5.763361 -1.798421 pspatm: atomic psp has been read and splines computed 6.84338567E+02 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 231.250 231.250 ================================================================================ --- !BeginCycle iteration_state: {dtset: 1, } solver: {iscf: 7, nstep: 16, nline: 4, wfoptalg: 0, } tolerances: {tolvrs: 1.00E-15, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -73.124528312045 -7.312E+01 2.624E-02 1.540E+03 ETOT 2 -74.211859231024 -1.087E+00 4.478E-04 1.555E+03 ETOT 3 -76.174404055101 -1.963E+00 8.453E-02 1.331E+02 ETOT 4 -76.372668243347 -1.983E-01 2.004E-03 2.597E+01 ETOT 5 -76.363527142821 9.141E-03 2.928E-05 2.618E+01 ETOT 6 -76.404738382196 -4.121E-02 1.142E-03 1.593E+00 ETOT 7 -76.408230292599 -3.492E-03 7.976E-05 1.067E-03 ETOT 8 -76.408234398408 -4.106E-06 6.176E-08 4.458E-04 ETOT 9 -76.408235561723 -1.163E-06 1.559E-08 5.751E-07 ETOT 10 -76.408235565126 -3.403E-09 1.059E-10 7.576E-07 ETOT 11 -76.408235566060 -9.334E-10 6.183E-11 3.200E-08 ETOT 12 -76.408235566118 -5.832E-11 1.904E-12 7.003E-11 ETOT 13 -76.408235566118 3.268E-13 1.291E-15 1.092E-11 ETOT 14 -76.408235566118 -2.984E-13 6.333E-16 2.035E-15 ETOT 15 -76.408235566118 -1.421E-14 5.313E-19 8.832E-16 At SCF step 15 vres2 = 8.83E-16 < tolvrs= 1.00E-15 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 9.99438553E-03 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 9.99438553E-03 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 9.99438553E-03 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 1, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 4.7355942, 4.7355942, ] - [ 4.7355942, 0.0000000, 4.7355942, ] - [ 4.7355942, 4.7355942, 0.0000000, ] lattice_lengths: [ 6.69714, 6.69714, 6.69714, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.1239948E+02 convergence: {deltae: -1.421E-14, res2: 8.832E-16, residm: 5.313E-19, diffor: null, } etotal : -7.64082356E+01 entropy : 0.00000000E+00 fermie : 3.84785713E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 9.99438553E-03, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 9.99438553E-03, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 9.99438553E-03, ] pressure_GPa: -2.9404E+02 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Zr] - [ 2.5000E-01, 2.5000E-01, 2.5000E-01, O] - [ 7.5000E-01, 7.5000E-01, 7.5000E-01, O] cartesian_forces: # hartree/bohr - [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ] - [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ] - [ -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 density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 8.50241118 2 2.00000 5.97702915 3 2.00000 5.97702915 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 42.995E-21; max= 53.132E-20 reduced coordinates (array xred) for 3 atoms 0.000000000000 0.000000000000 0.000000000000 0.250000000000 0.250000000000 0.250000000000 0.750000000000 0.750000000000 0.750000000000 rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 2 0.000000000000 0.000000000000 0.000000000000 3 0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 2 1.25298426354608 1.25298426354608 1.25298426354608 3 3.75895279063824 3.75895279063824 3.75895279063824 cartesian forces (hartree/bohr) at end: 1 -0.00000000000000 -0.00000000000000 -0.00000000000000 2 -0.00000000000000 -0.00000000000000 -0.00000000000000 3 -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 2 -0.00000000000000 -0.00000000000000 -0.00000000000000 3 -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= 9.471188427670 9.471188427670 9.471188427670 bohr = 5.011937054184 5.011937054184 5.011937054184 angstroms prteigrs : about to open file t36o_DS1_EIG Fermi (or HOMO) energy (hartree) = 0.38479 Average Vxc (hartree)= -0.47317 Eigenvalues (hartree) for nkpt= 2 k points: kpt# 1, nband= 12, wtk= 0.75000, kpt= -0.2500 0.5000 0.0000 (reduced coord) -1.30059 -0.61569 -0.57347 -0.54217 -0.46797 -0.42354 0.18587 0.24288 0.24362 0.35579 0.36268 0.38479 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 : 2.97959285324747E+01 hartree : 1.04760061150968E+01 xc : -1.22447023850139E+01 Ewald energy : -6.86159157856296E+01 psp_core : 3.22194095179226E+00 local_psp : -4.70692150659800E+01 non_local_psp : 8.02772207114198E+00 total_energy : -7.64082355661179E+01 total_energy_eV : -2.07917382805494E+03 band_energy : -4.33385153987316E+00 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 9.99438553E-03 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 9.99438553E-03 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 9.99438553E-03 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -2.9404E+02 GPa] - sigma(1 1)= 2.94044925E+02 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 2.94044925E+02 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 2.94044925E+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: 3, nkpt: 32, mband: 12, nsppol: 1, nspinor: 1, nspden: 1, mpw: 232, } cutoff_energies: {ecut: 8.0, pawecutdg: -1.0, } electrons: {nelect: 2.40000000E+01, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 1, rfphon: 1, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 1. Exchange-correlation functional for the present dataset will be: LDA: old Teter (4/91) fit to Ceperley-Alder data - ixc=3 Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 4.7355942 4.7355942 G(1)= -0.1055834 0.1055834 0.1055834 R(2)= 4.7355942 0.0000000 4.7355942 G(2)= 0.1055834 -0.1055834 0.1055834 R(3)= 4.7355942 4.7355942 0.0000000 G(3)= 0.1055834 0.1055834 -0.1055834 Unit cell volume ucvol= 2.1239948E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees setup1 : take into account q-point for computing boxcut. getcut: wavevector= 0.5000 0.0000 0.5000 ngfft= 18 18 18 ecut(hartree)= 8.000 => boxcut(ratio)= 1.99710 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/40zr.971106_mod - pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/40zr.971106_mod - Zr, exnc+self, no core, rcs=1.75, rcp=1.55, rcd=1.7, ecut 25/34 (Ar+3d10)+4s2 4p - 40.00000 12.00000 971106 znucl, zion, pspdat 4 3 2 2 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well 0 0.000 0.000 2 1.7548441 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 1 0.000 0.000 2 1.5486344 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 2 0.000 0.000 0 1.6965489 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg pspatm : epsatm= 25.64271225 --- l ekb(1:nproj) --> 0 3.332087 -0.826465 1 2.511056 -0.210407 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/8o.phoney_mod - pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/8o.phoney_mod - Compromise psp for oxygen with rc=1.5 ec=25 double reference - 8.00000 6.00000 980710 znucl, zion, pspdat 5 3 1 1 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well 1.000000E-06 3.075239E-02 r1 and al (Hamman grid) 0 0.000 0.000 2 1.4915765 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 1 0.000 0.000 0 1.4915765 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg pspatm : epsatm= 1.43569736 --- l ekb(1:nproj) --> 0 5.763361 -1.798421 pspatm: atomic psp has been read and splines computed -------------------------------------------------------------------------------- ==> initialize data related to q vector <== The list of irreducible perturbations for this q vector is: 1) idir= 1 ipert= 1 2) idir= 2 ipert= 1 3) idir= 1 ipert= 2 4) idir= 2 ipert= 2 ================================================================================ The perturbation idir= 3 ipert= 1 is symmetric of a previously calculated perturbation. So, its SCF calculation is not needed. The perturbation idir= 3 ipert= 2 is symmetric of a previously calculated perturbation. So, its SCF calculation is not needed. The perturbation idir= 1 ipert= 3 is symmetric of a previously calculated perturbation. So, its SCF calculation is not needed. The perturbation idir= 2 ipert= 3 is symmetric of a previously calculated perturbation. So, its SCF calculation is not needed. The perturbation idir= 3 ipert= 3 is symmetric of a previously calculated perturbation. So, its SCF calculation is not needed. -------------------------------------------------------------------------------- Perturbation wavevector (in red.coord.) 0.500000 0.000000 0.500000 Perturbation : displacement of atom 1 along direction 1 Found 2 symmetries that leave the perturbation invariant. symkpt : the number of k-points, thanks to the symmetries, is reduced to 16 . -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- Initialisation of the first-order wave-functions : ireadwf= 0 --- !BeginCycle iteration_state: {dtset: 2, } solver: {iscf: 7, nstep: 16, nline: 4, wfoptalg: 0, } tolerances: {tolvrs: 1.00E-10, } ... iter 2DEtotal(Ha) deltaE(Ha) residm vres2 -ETOT 1 1980.1984207945 6.218E+02 2.823E+00 1.659E+06 ETOT 2 1482.6995638093 -4.975E+02 3.604E+00 1.047E+06 ETOT 3 106.81238536193 -1.376E+03 9.286E-01 5.355E+04 ETOT 4 12.458410046381 -9.435E+01 3.864E-02 1.069E+03 ETOT 5 10.954659500472 -1.504E+00 1.298E-03 1.342E+00 ETOT 6 10.948010428779 -6.649E-03 1.536E-05 9.481E-02 ETOT 7 10.947855103932 -1.553E-04 3.904E-07 8.186E-04 ETOT 8 10.947853546733 -1.557E-06 1.993E-09 8.246E-06 ETOT 9 10.947853526467 -2.027E-08 5.455E-11 6.306E-08 ETOT 10 10.947853526305 -1.614E-10 4.018E-13 1.369E-09 ETOT 11 10.947853526315 1.000E-11 1.490E-14 2.155E-11 At SCF step 11 vres2 = 2.16E-11 < tolvrs= 1.00E-10 =>converged. ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 99.026E-17; max= 14.899E-15 Thirteen components of 2nd-order total energy (hartree) are 1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions kin0= 1.45595993E+03 eigvalue= 1.68270511E+02 local= -9.57848691E+02 4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs loc psp = -2.42404826E+03 Hartree= 5.73179852E+02 xc= -9.46569681E+01 note that "loc psp" includes a xc core correction that could be resolved 7,8,9: eventually, occupation + non-local contributions edocc= 0.00000000E+00 enl0= 2.02529625E+02 enl1= -2.70820263E+02 1-9 gives the relaxation energy (to be shifted if some occ is /=2.0) erelax= -1.34743426E+03 10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald fr.local= 9.35640538E+02 fr.nonlo= 1.35049966E+02 Ewald= 2.87691614E+02 13,14 Frozen wf xc core corrections (1) and (2) frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00 Resulting in : 2DEtotal= 0.1094785353E+02 Ha. Also 2DEtotal= 0.297906244748E+03 eV (2DErelax= -1.3474342642E+03 Ha. 2DEnonrelax= 1.3583821177E+03 Ha) ( non-var. 2DEtotal : 1.0947853812E+01 Ha) -------------------------------------------------------------------------------- Perturbation wavevector (in red.coord.) 0.500000 0.000000 0.500000 Perturbation : displacement of atom 1 along direction 2 Found 2 symmetries that leave the perturbation invariant. symkpt : the number of k-points, thanks to the symmetries, is reduced to 20 . -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- Initialisation of the first-order wave-functions : ireadwf= 0 --- !BeginCycle iteration_state: {dtset: 2, } solver: {iscf: 7, nstep: 16, nline: 4, wfoptalg: 0, } tolerances: {tolvrs: 1.00E-10, } ... iter 2DEtotal(Ha) deltaE(Ha) residm vres2 -ETOT 1 985.21071321450 -2.743E+02 1.499E+00 4.979E+05 ETOT 2 242.67190113960 -7.425E+02 1.907E+00 1.136E+05 ETOT 3 3.3007223865382 -2.394E+02 1.940E-01 6.343E+01 ETOT 4 3.0854091201785 -2.153E-01 5.300E-04 1.104E+00 ETOT 5 3.0825324978121 -2.877E-03 7.613E-06 2.730E-01 ETOT 6 3.0821752798145 -3.572E-04 5.640E-07 4.918E-02 ETOT 7 3.0820990181447 -7.626E-05 6.374E-08 4.396E-05 ETOT 8 3.0820988655456 -1.526E-07 7.040E-10 2.960E-06 ETOT 9 3.0820988606946 -4.851E-09 4.473E-12 2.519E-07 ETOT 10 3.0820988604367 -2.578E-10 1.399E-13 1.212E-08 ETOT 11 3.0820988604115 -2.524E-11 1.877E-14 1.627E-11 At SCF step 11 vres2 = 1.63E-11 < tolvrs= 1.00E-10 =>converged. ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 34.135E-16; max= 18.772E-15 Thirteen components of 2nd-order total energy (hartree) are 1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions kin0= 1.40867734E+03 eigvalue= 1.66677858E+02 local= -9.21817308E+02 4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs loc psp = -2.23959164E+03 Hartree= 5.00507524E+02 xc= -9.37433473E+01 note that "loc psp" includes a xc core correction that could be resolved 7,8,9: eventually, occupation + non-local contributions edocc= 0.00000000E+00 enl0= 1.96159777E+02 enl1= -2.73332042E+02 1-9 gives the relaxation energy (to be shifted if some occ is /=2.0) erelax= -1.25646184E+03 10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald fr.local= 9.35640538E+02 fr.nonlo= 1.35049966E+02 Ewald= 1.88853439E+02 13,14 Frozen wf xc core corrections (1) and (2) frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00 Resulting in : 2DEtotal= 0.3082098860E+01 Ha. Also 2DEtotal= 0.838681751851E+02 eV (2DErelax= -1.2564618432E+03 Ha. 2DEnonrelax= 1.2595439421E+03 Ha) ( non-var. 2DEtotal : 3.0820989683E+00 Ha) -------------------------------------------------------------------------------- Perturbation wavevector (in red.coord.) 0.500000 0.000000 0.500000 Perturbation : displacement of atom 2 along direction 1 The set of symmetries contains only one element for this perturbation. symkpt : not enough symmetry to change the number of k points. -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- Initialisation of the first-order wave-functions : ireadwf= 0 --- !BeginCycle iteration_state: {dtset: 2, } solver: {iscf: 7, nstep: 16, nline: 4, wfoptalg: 0, } tolerances: {tolvrs: 1.00E-10, } ... iter 2DEtotal(Ha) deltaE(Ha) residm vres2 -ETOT 1 1031.7395864199 1.639E+02 2.107E+00 8.570E+05 ETOT 2 860.83526610161 -1.709E+02 2.394E+00 7.550E+05 ETOT 3 11.805228267926 -8.490E+02 4.489E-01 5.496E+03 ETOT 4 3.7162274014231 -8.089E+00 7.817E-03 4.244E+01 ETOT 5 3.6378127774649 -7.841E-02 1.286E-04 2.191E+00 ETOT 6 3.6351719208292 -2.641E-03 4.402E-06 1.847E-02 ETOT 7 3.6351439920219 -2.793E-05 3.664E-08 1.951E-03 ETOT 8 3.6351413796357 -2.612E-06 2.469E-09 1.010E-05 ETOT 9 3.6351413619536 -1.768E-08 2.721E-11 6.106E-07 ETOT 10 3.6351413612307 -7.229E-10 7.814E-13 1.215E-09 ETOT 11 3.6351413612180 -1.273E-11 7.996E-15 3.139E-11 At SCF step 11 vres2 = 3.14E-11 < tolvrs= 1.00E-10 =>converged. ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 15.523E-16; max= 79.961E-16 Thirteen components of 2nd-order total energy (hartree) are 1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions kin0= 9.84556450E+02 eigvalue= -9.62139966E+01 local= -3.93904406E+02 4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs loc psp = -1.35844070E+03 Hartree= 3.25657211E+02 xc= -6.49577460E+01 note that "loc psp" includes a xc core correction that could be resolved 7,8,9: eventually, occupation + non-local contributions edocc= 0.00000000E+00 enl0= 1.09068871E+02 enl1= -3.69972066E+02 1-9 gives the relaxation energy (to be shifted if some occ is /=2.0) erelax= -8.64206379E+02 10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald fr.local= 5.39200529E+02 fr.nonlo= 1.93031698E+02 Ewald= 1.35609292E+02 13,14 Frozen wf xc core corrections (1) and (2) frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00 Resulting in : 2DEtotal= 0.3635141361E+01 Ha. Also 2DEtotal= 0.989172269655E+02 eV (2DErelax= -8.6420637871E+02 Ha. 2DEnonrelax= 8.6784152008E+02 Ha) ( non-var. 2DEtotal : 3.6351381720E+00 Ha) -------------------------------------------------------------------------------- Perturbation wavevector (in red.coord.) 0.500000 0.000000 0.500000 Perturbation : displacement of atom 2 along direction 2 Found 2 symmetries that leave the perturbation invariant. symkpt : the number of k-points, thanks to the symmetries, is reduced to 20 . -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- Initialisation of the first-order wave-functions : ireadwf= 0 --- !BeginCycle iteration_state: {dtset: 2, } solver: {iscf: 7, nstep: 16, nline: 4, wfoptalg: 0, } tolerances: {tolvrs: 1.00E-10, } ... iter 2DEtotal(Ha) deltaE(Ha) residm vres2 -ETOT 1 385.66710115686 -4.575E+02 8.682E-01 1.942E+05 ETOT 2 67.306740350273 -3.184E+02 3.050E-01 3.133E+04 ETOT 3 4.4185610367928 -6.289E+01 2.139E-02 1.602E+02 ETOT 4 3.9947596821010 -4.238E-01 4.761E-04 7.331E-01 ETOT 5 3.9932450857871 -1.515E-03 3.623E-06 7.004E-03 ETOT 6 3.9932357432412 -9.343E-06 7.087E-08 2.316E-03 ETOT 7 3.9932319105756 -3.833E-06 6.623E-09 1.842E-04 ETOT 8 3.9932316096028 -3.010E-07 2.753E-10 9.661E-06 ETOT 9 3.9932315970272 -1.258E-08 1.264E-11 1.603E-07 ETOT 10 3.9932315967395 -2.876E-10 4.978E-13 2.337E-08 ETOT 11 3.9932315966909 -4.866E-11 7.888E-14 1.804E-09 ETOT 12 3.9932315966767 -1.421E-11 5.396E-15 6.025E-11 At SCF step 12 vres2 = 6.02E-11 < tolvrs= 1.00E-10 =>converged. ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 78.205E-17; max= 53.961E-16 Thirteen components of 2nd-order total energy (hartree) are 1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions kin0= 9.82468311E+02 eigvalue= -9.54839764E+01 local= -3.92410946E+02 4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs loc psp = -1.30887859E+03 Hartree= 3.00185383E+02 xc= -6.50293615E+01 note that "loc psp" includes a xc core correction that could be resolved 7,8,9: eventually, occupation + non-local contributions edocc= 0.00000000E+00 enl0= 1.09409337E+02 enl1= -3.69398900E+02 1-9 gives the relaxation energy (to be shifted if some occ is /=2.0) erelax= -8.39138745E+02 10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald fr.local= 5.39200529E+02 fr.nonlo= 1.93031698E+02 Ewald= 1.10899749E+02 13,14 Frozen wf xc core corrections (1) and (2) frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00 Resulting in : 2DEtotal= 0.3993231597E+01 Ha. Also 2DEtotal= 0.108661357819E+03 eV (2DErelax= -8.3913874458E+02 Ha. 2DEnonrelax= 8.4313197618E+02 Ha) ( non-var. 2DEtotal : 3.9932300812E+00 Ha) ================================================================================ ---- 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 1 1 10.9478574685 -0.0000000000 1 1 2 1 1.5410494559 -0.0000000000 1 1 3 1 9.4068080126 -0.0000000000 1 1 1 2 -0.0000000000 0.0000000000 1 1 2 2 -1.1398035660 -0.0000000000 1 1 3 2 -1.1398035660 -0.0000000000 1 1 1 3 -0.0000000000 -0.0000000000 1 1 2 3 -1.1398035660 -0.0000000000 1 1 3 3 -1.1398035660 -0.0000000000 2 1 1 1 1.5410494559 -0.0000000000 2 1 2 1 3.0820989118 -0.0000000000 2 1 3 1 1.5410494559 -0.0000000000 2 1 1 2 -1.1398035660 -0.0000000000 2 1 2 2 -2.2796071320 -0.0000000001 2 1 3 2 -1.1398035660 -0.0000000000 2 1 1 3 -1.1398035660 -0.0000000000 2 1 2 3 -2.2796071320 -0.0000000001 2 1 3 3 -1.1398035660 -0.0000000000 3 1 1 1 9.4068080126 -0.0000000000 3 1 2 1 1.5410494559 -0.0000000000 3 1 3 1 10.9478574685 -0.0000000000 3 1 1 2 -1.1398035660 -0.0000000000 3 1 2 2 -1.1398035660 -0.0000000000 3 1 3 2 0.0000000000 0.0000000000 3 1 1 3 -1.1398035660 -0.0000000000 3 1 2 3 -1.1398035660 -0.0000000000 3 1 3 3 -0.0000000000 -0.0000000000 1 2 1 1 -0.0000000000 -0.0000000000 1 2 2 1 -1.1398048870 0.0000000000 1 2 3 1 -1.1398048870 0.0000000000 1 2 1 2 3.6351368529 -0.0000000000 1 2 2 2 1.9966148813 -0.0000000000 1 2 3 2 1.6385219716 -0.0000000000 1 2 1 3 -1.9724444687 -0.0000000120 1 2 2 3 0.3837839611 -0.0000000060 1 2 3 3 -2.3562284298 -0.0000000060 2 2 1 1 -1.1398048870 0.0000000000 2 2 2 1 -2.2796097741 0.0000000001 2 2 3 1 -1.1398048870 0.0000000000 2 2 1 2 1.9966148813 -0.0000000000 2 2 2 2 3.9932297626 -0.0000000000 2 2 3 2 1.9966148813 -0.0000000000 2 2 1 3 0.3837839611 -0.0000000060 2 2 2 3 0.7675679222 -0.0000000120 2 2 3 3 0.3837839611 -0.0000000060 3 2 1 1 -1.1398048870 0.0000000000 3 2 2 1 -1.1398048870 0.0000000000 3 2 3 1 0.0000000000 -0.0000000000 3 2 1 2 1.6385219716 -0.0000000000 3 2 2 2 1.9966148813 -0.0000000000 3 2 3 2 3.6351368529 -0.0000000000 3 2 1 3 -2.3562284298 -0.0000000060 3 2 2 3 0.3837839611 -0.0000000060 3 2 3 3 -1.9724444687 -0.0000000120 1 3 1 1 -0.0000000000 0.0000000000 1 3 2 1 -1.1398048870 0.0000000000 1 3 3 1 -1.1398048870 0.0000000000 1 3 1 2 -1.9724444687 -0.0000000120 1 3 2 2 0.3837839611 -0.0000000060 1 3 3 2 -2.3562284298 -0.0000000060 1 3 1 3 3.6351368529 -0.0000000000 1 3 2 3 1.9966148813 -0.0000000000 1 3 3 3 1.6385219716 -0.0000000000 2 3 1 1 -1.1398048870 0.0000000000 2 3 2 1 -2.2796097741 0.0000000001 2 3 3 1 -1.1398048870 0.0000000000 2 3 1 2 0.3837839611 -0.0000000060 2 3 2 2 0.7675679222 -0.0000000120 2 3 3 2 0.3837839611 -0.0000000060 2 3 1 3 1.9966148813 -0.0000000000 2 3 2 3 3.9932297626 -0.0000000000 2 3 3 3 1.9966148813 -0.0000000000 3 3 1 1 -1.1398048870 0.0000000000 3 3 2 1 -1.1398048870 0.0000000000 3 3 3 1 -0.0000000000 0.0000000000 3 3 1 2 -2.3562284298 -0.0000000060 3 3 2 2 0.3837839611 -0.0000000060 3 3 3 2 -1.9724444687 -0.0000000120 3 3 1 3 1.6385219716 -0.0000000000 3 3 2 3 1.9966148813 -0.0000000000 3 3 3 3 3.6351368529 -0.0000000000 Dynamical matrix, in cartesian coordinates, if specified in the inputs, asr has been imposed j1 j2 matrix element dir pert dir pert real part imaginary part 1 1 1 1 0.0687175416 -0.0000000000 1 1 2 1 -0.0000000000 -0.0000000000 1 1 3 1 0.0000000000 0.0000000000 1 1 1 2 0.0000000000 0.0000000000 1 1 2 2 0.0000000000 -0.0000000000 1 1 3 2 -0.0508254285 -0.0000000000 1 1 1 3 0.0000000000 -0.0000000000 1 1 2 3 0.0000000000 0.0000000000 1 1 3 3 -0.0508254285 -0.0000000000 2 1 1 1 0.0000000000 -0.0000000000 2 1 2 1 0.4194626710 -0.0000000000 2 1 3 1 -0.0000000000 -0.0000000000 2 1 1 2 -0.0000000000 -0.0000000000 2 1 2 2 -0.0000000000 0.0000000000 2 1 3 2 0.0000000000 0.0000000000 2 1 1 3 0.0000000000 0.0000000000 2 1 2 3 -0.0000000000 -0.0000000000 2 1 3 3 -0.0000000000 -0.0000000000 3 1 1 1 0.0000000000 0.0000000000 3 1 2 1 -0.0000000000 0.0000000000 3 1 3 1 0.0687175416 -0.0000000000 3 1 1 2 -0.0508254285 -0.0000000000 3 1 2 2 0.0000000000 0.0000000000 3 1 3 2 -0.0000000000 0.0000000000 3 1 1 3 -0.0508254285 -0.0000000000 3 1 2 3 -0.0000000000 -0.0000000000 3 1 3 3 0.0000000000 -0.0000000000 1 2 1 1 0.0000000000 -0.0000000000 1 2 2 1 0.0000000000 0.0000000000 1 2 3 1 -0.0508254874 0.0000000000 1 2 1 2 0.0890318384 -0.0000000000 1 2 2 2 0.0000000000 -0.0000000000 1 2 3 2 0.0000000000 -0.0000000000 1 2 1 3 0.0171134614 -0.0000000003 1 2 2 3 -0.0000000000 -0.0000000000 1 2 3 3 -0.0000000000 0.0000000000 2 2 1 1 -0.0000000000 0.0000000000 2 2 2 1 -0.0000000000 -0.0000000000 2 2 3 1 0.0000000000 -0.0000000000 2 2 1 2 -0.0000000000 0.0000000000 2 2 2 2 0.0730639768 -0.0000000000 2 2 3 2 0.0000000000 0.0000000000 2 2 1 3 -0.0000000000 0.0000000000 2 2 2 3 -0.1050675074 -0.0000000003 2 2 3 3 0.0000000000 -0.0000000000 3 2 1 1 -0.0508254874 0.0000000000 3 2 2 1 -0.0000000000 -0.0000000000 3 2 3 1 -0.0000000000 -0.0000000000 3 2 1 2 0.0000000000 -0.0000000000 3 2 2 2 0.0000000000 -0.0000000000 3 2 3 2 0.0890318384 -0.0000000000 3 2 1 3 -0.0000000000 0.0000000000 3 2 2 3 -0.0000000000 -0.0000000000 3 2 3 3 0.0171134614 -0.0000000003 1 3 1 1 0.0000000000 0.0000000000 1 3 2 1 0.0000000000 -0.0000000000 1 3 3 1 -0.0508254874 0.0000000000 1 3 1 2 0.0171134614 -0.0000000003 1 3 2 2 -0.0000000000 -0.0000000000 1 3 3 2 -0.0000000000 0.0000000000 1 3 1 3 0.0890318384 -0.0000000000 1 3 2 3 0.0000000000 -0.0000000000 1 3 3 3 0.0000000000 -0.0000000000 2 3 1 1 0.0000000000 -0.0000000000 2 3 2 1 -0.0000000000 0.0000000000 2 3 3 1 0.0000000000 0.0000000000 2 3 1 2 -0.0000000000 -0.0000000000 2 3 2 2 -0.1050675074 -0.0000000003 2 3 3 2 0.0000000000 -0.0000000000 2 3 1 3 0.0000000000 0.0000000000 2 3 2 3 0.0730639768 -0.0000000000 2 3 3 3 0.0000000000 0.0000000000 3 3 1 1 -0.0508254874 0.0000000000 3 3 2 1 -0.0000000000 0.0000000000 3 3 3 1 0.0000000000 0.0000000000 3 3 1 2 -0.0000000000 0.0000000000 3 3 2 2 0.0000000000 -0.0000000000 3 3 3 2 0.0171134614 -0.0000000003 3 3 1 3 0.0000000000 -0.0000000000 3 3 2 3 0.0000000000 -0.0000000000 3 3 3 3 0.0890318384 -0.0000000000 Phonon wavevector (reduced coordinates) : 0.50000 0.00000 0.50000 Phonon energies in Hartree : -1.047531E-03 3.336203E-04 3.336203E-04 1.570320E-03 1.570320E-03 1.588225E-03 1.985294E-03 1.985294E-03 2.471374E-03 Phonon frequencies in cm-1 : - -2.299066E+02 7.322120E+01 7.322120E+01 3.446453E+02 3.446453E+02 - 3.485751E+02 4.357218E+02 4.357218E+02 5.424039E+02 == END DATASET(S) ============================================================== ================================================================================ -outvars: echo values of variables after computation -------- acell 9.4711884277E+00 9.4711884277E+00 9.4711884277E+00 Bohr amu 9.12240000E+01 1.59994000E+01 diemac 4.00000000E+00 ecut 8.00000000E+00 Hartree etotal1 -7.6408235566E+01 etotal2 3.9932315967E+00 fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 fcart2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 - fftalg 312 getwfk1 0 getwfk2 1 ixc 3 jdtset 1 2 kpt1 -2.50000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 0.00000000E+00 0.00000000E+00 kpt2 -2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 -2.50000000E-01 -2.50000000E-01 2.50000000E-01 -2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 2.50000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 2.50000000E-01 5.00000000E-01 -2.50000000E-01 5.00000000E-01 -2.50000000E-01 -2.50000000E-01 -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 0.00000000E+00 2.50000000E-01 0.00000000E+00 2.50000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 -2.50000000E-01 2.50000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 -2.50000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 -2.50000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 2.50000000E-01 2.50000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 kptopt1 1 kptopt2 3 kptrlatt 2 -2 2 -2 2 2 -2 -2 2 kptrlen 1.89423769E+01 P mkmem1 2 P mkmem2 32 P mkqmem1 2 P mkqmem2 32 P mk1mem1 2 P mk1mem2 32 natom 3 nband1 12 nband2 12 ndtset 2 ngfft 18 18 18 nkpt1 2 nkpt2 32 nqpt1 0 nqpt2 1 nstep 16 nsym 48 ntypat 2 occ1 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 occ2 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 optdriver1 0 optdriver2 1 prtpot1 0 prtpot2 1 qpt1 0.00000000E+00 0.00000000E+00 0.00000000E+00 qpt2 5.00000000E-01 0.00000000E+00 5.00000000E-01 rfphon1 0 rfphon2 1 rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01 spgroup 225 strten1 9.9943855339E-03 9.9943855339E-03 9.9943855339E-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 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 -1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0 0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1 -1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1 0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0 1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0 0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0 0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1 0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0 1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1 0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0 0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0 0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0 -1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1 0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0 1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1 0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0 timopt 2 tolvrs1 1.00000000E-15 tolvrs2 1.00000000E-10 typat 1 2 2 wtk1 0.75000 0.25000 wtk2 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.2529842635E+00 1.2529842635E+00 1.2529842635E+00 3.7589527906E+00 3.7589527906E+00 3.7589527906E+00 xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.3677971069E+00 2.3677971069E+00 2.3677971069E+00 7.1033913208E+00 7.1033913208E+00 7.1033913208E+00 xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.5000000000E-01 2.5000000000E-01 2.5000000000E-01 7.5000000000E-01 7.5000000000E-01 7.5000000000E-01 znucl 40.00000 8.00000 ================================================================================ - Total cpu time (s,m,h): 28.0 0.47 0.008 - Total wall clock time (s,m,h): 28.1 0.47 0.008 - - For major independent code sections, cpu and wall times (sec), - as well as % of the time and number of calls for node 0 - - - cpu_time = 28.0, wall_time = 28.1 - - routine cpu % wall % number of calls Gflops Speedup Efficacity - (-1=no count) - fourwf%(pot) 18.378 65.6 18.446 65.5 72209 -1.00 1.00 1.00 - fourwf%(G->r) 3.326 11.9 3.338 11.9 23712 -1.00 1.00 1.00 - nonlop(apply) 1.626 5.8 1.633 5.8 60353 -1.00 1.00 1.00 - projbd 1.093 3.9 1.105 3.9 119890 -1.00 0.99 0.99 - dfpt_cgwf-O(npw) 0.759 2.7 0.752 2.7 -1 -1.00 1.01 1.01 - dfpt_vtowfk(contrib) 0.671 2.4 0.670 2.4 -1 -1.00 1.00 1.00 - nonlop(forces) 0.547 2.0 0.550 2.0 21360 -1.00 0.99 0.99 - getghc(/=fourXX,nonlop,fock_XX) 0.404 1.4 0.394 1.4 -1 -1.00 1.03 1.03 - pspini 0.373 1.3 0.374 1.3 2 -1.00 1.00 1.00 - dfpt_vtorho-kpt loop 0.162 0.6 0.163 0.6 45 -1.00 1.00 1.00 - getgh1c_setup 0.151 0.5 0.151 0.5 988 -1.00 1.00 1.00 - others (149) 0.624 2.2 0.638 2.3 -1 -1.00 0.98 0.98 - - - subtotal 28.115 100.4 28.214 100.2 1.00 1.00 - For major independent code sections, cpu and wall times (sec), - as well as % of the total time and number of calls - - cpu_time = 28.0, wall_time = 28.1 - - routine cpu % wall % number of calls Gflops Speedup Efficacity - (-1=no count) - fourwf%(pot) 18.378 65.6 18.446 65.5 72209 -1.00 1.00 1.00 - fourwf%(G->r) 3.326 11.9 3.338 11.9 23712 -1.00 1.00 1.00 - nonlop(apply) 1.626 5.8 1.633 5.8 60353 -1.00 1.00 1.00 - projbd 1.093 3.9 1.105 3.9 119890 -1.00 0.99 0.99 - dfpt_cgwf-O(npw) 0.759 2.7 0.752 2.7 -1 -1.00 1.01 1.01 - dfpt_vtowfk(contrib) 0.671 2.4 0.670 2.4 -1 -1.00 1.00 1.00 - nonlop(forces) 0.547 2.0 0.550 2.0 21360 -1.00 0.99 0.99 - getghc(/=fourXX,nonlop,fock_XX) 0.404 1.4 0.394 1.4 -1 -1.00 1.03 1.03 - pspini 0.373 1.3 0.374 1.3 2 -1.00 1.00 1.00 - dfpt_vtorho-kpt loop 0.162 0.6 0.163 0.6 45 -1.00 1.00 1.00 - getgh1c_setup 0.151 0.5 0.151 0.5 988 -1.00 1.00 1.00 - others (149) 0.624 2.2 0.638 2.3 -1 -1.00 0.98 0.98 - - subtotal 28.115 100.4 28.214 100.2 1.00 1.00 ================================================================================ 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] First-principles responses of solids to atomic displacements and homogeneous electric fields:, - implementation of a conjugate-gradient algorithm. X. Gonze, Phys. Rev. B55, 10337 (1997). - Comment: Non-vanishing rfphon and/or rfelfd, in the norm-conserving case. - DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze1997 - - [3] Dynamical matrices, Born effective charges, dielectric permittivity tensors, and , - interatomic force constants from density-functional perturbation theory, - X. Gonze and C. Lee, Phys. Rev. B55, 10355 (1997). - Comment: Non-vanishing rfphon and/or rfelfd, in the norm-conserving case. - DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze1997a - - [4] 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 - - [5] 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 - - Proc. 0 individual time (sec): cpu= 28.0 wall= 28.1 ================================================================================ Calculation completed. .Delivered 18 WARNINGs and 3 COMMENTs to log file. +Overall time at end (sec) : cpu= 28.0 wall= 28.1