.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 11h58 ) - input file -> /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/TestBot_MPI1/v1_t30/t30.abi - output file -> t30.abo - root for input files -> t30i - root for output files -> t30o Symmetries : space group Pm m m (# 47); Bravais oP (primitive ortho.) ================================================================================ Values of the parameters that define the memory need of the present run intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1 lnmax = 1 mgfft = 64 mpssoang = 1 mqgrid = 3184 natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 8 n1xccc = 0 ntypat = 1 occopt = 1 xclevel = 3 - mband = 1 mffmem = 1 mkmem = 1 mpw = 16869 nfft = 262144 nkpt = 1 ================================================================================ P This job should need less than 80.952 Mbytes of memory. P Max. in main chain + fourwf.f P 6 blocks of mpw integer numbers, for 0.386 Mbytes. P 15 blocks of mpw real(dp) numbers, for 1.931 Mbytes. P 2 blocks of nfft integer numbers, for 2.000 Mbytes. P 38 blocks of nfft real(dp) numbers, for 76.000 Mbytes. P Additional real(dp) numbers, for 0.404 Mbytes. P With residue estimated to be 0.231 Mbytes. P P Comparison of the memory needs of different chains P Main chain + fourwf.f 80.952 Mbytes. P Main chain + nonlop.f + opernl.f 72.887 Mbytes. P XC chain 58.834 Mbytes. P mkrho chain 61.343 Mbytes. P fourdp chain 61.086 Mbytes. - parallel k-point chain 56.834 Mbytes. P newvtr chain 60.834 Mbytes. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.259 Mbytes ; DEN or POT disk file : 2.002 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 5.0000000000E+00 5.0000000000E+00 5.0000000000E+00 Bohr amu 4.00260200E+00 diemac 1.00000000E+00 diemix 5.00000000E-01 ecut 2.00000000E+02 Hartree - fftalg 312 ixc 20 kpt 2.50000000E-01 2.50000000E-01 2.50000000E-01 kptopt 0 P mkmem 1 natom 1 nband 1 ngfft 64 64 64 nkpt 1 nline 3 nstep 6 nsym 8 ntypat 1 occ 2.000000 prtvol 10 spgroup 47 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 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 tolwfr 1.00000000E-14 typat 1 znucl 2.00000 ================================================================================ 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: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 16869, } cutoff_energies: {ecut: 200.0, pawecutdg: -1.0, } electrons: {nelect: 2.00000000E+00, 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: Fermi-Amaldi correction - ixc=20 Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000 R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000 R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000 Unit cell volume ucvol= 1.2500000E+02 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 64 64 64 ecut(hartree)= 200.000 => boxcut(ratio)= 2.01062 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/02he.bare - pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/02he.bare - Bare (erfc) Goedecker-Teter-Hutter Wed May 8 14:27:44 EDT 1996 - 2.00000 2.00000 960508 znucl, zion, pspdat 2 1 0 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well rloc= 0.0010000 cc1= 0.0000000; cc2= 0.0000000; cc3= 0.0000000; cc4= 0.0000000 rrs= 0.0000000; h1s= 0.0000000; h2s= 0.0000000 rrp= 0.0000000; h1p= 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= 0.00001257 --- l ekb(1:nproj) --> pspatm: atomic psp has been read and splines computed 2.51327412E-05 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- P newkpt: treating 1 bands with npw= 16869 for ikpt= 1 by node 0 _setup2: Arith. and geom. avg. npw (full set) are 16869.000 16869.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 1, } solver: {iscf: 7, nstep: 6, nline: 3, wfoptalg: 0, } tolerances: {tolwfr: 1.00E-14, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -2.3254284649297 -2.325E+00 1.922E-02 3.478E+01 prteigrs : about to open file t30o_EIG Fermi (or HOMO) energy (hartree) = -0.37384 Average Vxc (hartree)= -0.00000 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.37384 ETOT 2 -2.3267219731472 -1.294E-03 1.313E-08 7.904E+00 prteigrs : about to open file t30o_EIG Fermi (or HOMO) energy (hartree) = -0.36235 Average Vxc (hartree)= -0.00000 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.36235 ETOT 3 -2.3270478414703 -3.259E-04 1.920E-05 4.465E-01 prteigrs : about to open file t30o_EIG Fermi (or HOMO) energy (hartree) = -0.35472 Average Vxc (hartree)= 0.00000 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.35472 ETOT 4 -2.3269941895672 5.365E-05 7.261E-07 2.102E+00 prteigrs : about to open file t30o_EIG Fermi (or HOMO) energy (hartree) = -0.35014 Average Vxc (hartree)= -0.00000 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.35014 ETOT 5 -2.3270618730429 -6.768E-05 2.784E-06 1.428E-04 prteigrs : about to open file t30o_EIG Fermi (or HOMO) energy (hartree) = -0.35870 Average Vxc (hartree)= 0.00000 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.35870 ETOT 6 -2.3270619042282 -3.119E-08 1.915E-09 6.660E-05 prteigrs : about to open file t30o_EIG Fermi (or HOMO) energy (hartree) = -0.35868 Average Vxc (hartree)= 0.00000 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.35868 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.41873348E-03 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.41873352E-03 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.41873353E-03 sigma(2 1)= 0.00000000E+00 scprqt: WARNING - nstep= 6 was not enough SCF cycles to converge; maximum residual= 1.915E-09 exceeds tolwfr= 1.000E-14 --- !ResultsGS iteration_state: {dtset: 1, } comment : Summary of ground state results lattice_vectors: - [ 5.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 5.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 5.0000000, ] lattice_lengths: [ 5.00000, 5.00000, 5.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.2500000E+02 convergence: {deltae: -3.119E-08, res2: 6.660E-05, residm: 1.915E-09, diffor: null, } etotal : -2.32706190E+00 entropy : 0.00000000E+00 fermie : -3.58675582E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 1.41873348E-03, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 1.41873352E-03, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 1.41873353E-03, ] pressure_GPa: -4.1741E+01 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, He] 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 density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.87573044 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 19.152E-10; max= 19.152E-10 0.2500 0.2500 0.2500 1 1.91524E-09 kpt; spin; max resid(k); each band: 1.92E-09 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= 5.000000000000 5.000000000000 5.000000000000 bohr = 2.645886042950 2.645886042950 2.645886042950 angstroms prteigrs : about to open file t30o_EIG Fermi (or HOMO) energy (hartree) = -0.35868 Average Vxc (hartree)= 0.00000 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.35868 Total charge density [el/Bohr^3] ) Maximum= 2.6239E+00 at reduced coord. 0.0000 0.0000 0.0000 )Next maximum= 2.4067E+00 at reduced coord. 0.0000 0.9844 0.0000 ) Minimum= 7.9221E-05 at reduced coord. 0.5000 0.5000 0.5000 )Next minimum= 7.9253E-05 at reduced coord. 0.5000 0.5000 0.4844 Integrated= 2.0000E+00 --- !EnergyTerms iteration_state : {dtset: 1, } comment : Components of total free energy in Hartree kinetic : 2.74481240934274E+00 hartree : 9.49841515111505E-01 xc : -4.74920757555752E-01 Ewald energy : -1.13491899179226E+00 psp_core : 2.01061929829747E-07 local_psp : -4.41187628039637E+00 non_local_psp : 0.00000000000000E+00 total_energy : -2.32706190422821E+00 total_energy_eV : -6.33225747419365E+01 band_energy : -7.17351163996808E-01 ... ===> extra information on forces <=== ewald contribution to reduced grads 1 0.000000000000 -0.000000000000 -0.000000000000 nonlocal contribution to red. grads 1 0.000000000000 0.000000000000 0.000000000000 local psp contribution to red. grads 1 0.000000000000 0.000000000000 0.000000000000 residual contribution to red. grads 1 0.000000000000 0.000000000000 0.000000000000 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.41873348E-03 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.41873352E-03 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.41873353E-03 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -4.1741E+01 GPa] - sigma(1 1)= 4.17405731E+01 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 4.17405742E+01 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 4.17405746E+01 sigma(2 1)= 0.00000000E+00 == END DATASET(S) ============================================================== ================================================================================ -outvars: echo values of variables after computation -------- acell 5.0000000000E+00 5.0000000000E+00 5.0000000000E+00 Bohr amu 4.00260200E+00 diemac 1.00000000E+00 diemix 5.00000000E-01 ecut 2.00000000E+02 Hartree etotal -2.3270619042E+00 fcart -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 - fftalg 312 ixc 20 kpt 2.50000000E-01 2.50000000E-01 2.50000000E-01 kptopt 0 P mkmem 1 natom 1 nband 1 ngfft 64 64 64 nkpt 1 nline 3 nstep 6 nsym 8 ntypat 1 occ 2.000000 prtvol 10 spgroup 47 strten 1.4187334811E-03 1.4187335189E-03 1.4187335315E-03 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 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 1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1 tolwfr 1.00000000E-14 typat 1 znucl 2.00000 ================================================================================ The spacegroup number, the magnetic point group, and/or the number of symmetries have changed between the initial recognition based on the input file and a postprocessing based on the final acell, rprim, and xred. More details in the log file. - 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= 0.6 wall= 0.7 ================================================================================ Calculation completed. .Delivered 8 WARNINGs and 7 COMMENTs to log file. +Overall time at end (sec) : cpu= 0.6 wall= 0.7