.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_t41/t41.abi - output file -> t41.abo - root for input files -> t41i - root for output files -> t41o Symmetries : space group P4/m m m (#123); Bravais tP (primitive tetrag.) ================================================================================ Values of the parameters that define the memory need of the present run intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 54 mpssoang = 3 mqgrid = 3001 natom = 10 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 16 n1xccc = 2501 ntypat = 1 occopt = 4 xclevel = 1 - mband = 36 mffmem = 1 mkmem = 1 mpw = 1083 nfft = 17496 nkpt = 1 ================================================================================ P This job should need less than 7.674 Mbytes of memory. P Max. in main chain + fourwf.f P 6 blocks of mpw integer numbers, for 0.025 Mbytes. P 105 blocks of mpw real(dp) numbers, for 0.868 Mbytes. P 2 blocks of nfft integer numbers, for 0.133 Mbytes. P 39 blocks of nfft real(dp) numbers, for 5.206 Mbytes. P Additional integer numbers, for 0.002 Mbytes. P Additional real(dp) numbers, for 0.463 Mbytes. P With residue estimated to be 0.978 Mbytes. P P Comparison of the memory needs of different chains P Main chain + fourwf.f 7.674 Mbytes. P Main chain + nonlop.f + opernl.f 7.195 Mbytes. P XC chain 6.074 Mbytes. P mkrho chain 6.300 Mbytes. P fourdp chain 6.135 Mbytes. - parallel k-point chain 5.807 Mbytes. P newvtr chain 6.074 Mbytes. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.597 Mbytes ; DEN or POT disk file : 0.135 Mbytes. ================================================================================ -------------------------------------------------------------------------------- ------------- Echo of variables that govern the present computation ------------ -------------------------------------------------------------------------------- - - outvars: echo of selected default values - iomode0 = 0 , fftalg0 =312 , wfoptalg0 = 0 - - outvars: echo of global parameters not present in the input file - max_nthreads = 0 - -outvars: echo values of preprocessed input variables -------- acell 8.5200000000E+00 8.5200000000E+00 2.4160000000E+01 Bohr amu 9.59400000E+01 diemac 1.00000000E+00 diemix 1.25000000E-01 ecut 5.50000000E+00 Hartree enunit 2 - fftalg 312 kpt 1.00000000E+00 1.00000000E+00 1.00000000E+00 kptnrm 4.00000000E+00 kptopt 0 P mkmem 1 natom 10 nband 36 ngfft 18 18 54 nkpt 1 nline 3 nstep 2 nsym 16 ntypat 1 occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 occopt 4 optforces 1 ortalg -2 prtvol 10 spgroup 123 symrel 1 0 0 0 1 0 0 0 1 0 1 0 1 0 0 0 0 1 1 0 0 0 1 0 0 0 -1 0 1 0 1 0 0 0 0 -1 1 0 0 0 -1 0 0 0 1 0 1 0 -1 0 0 0 0 1 1 0 0 0 -1 0 0 0 -1 0 1 0 -1 0 0 0 0 -1 -1 0 0 0 1 0 0 0 1 0 -1 0 1 0 0 0 0 1 -1 0 0 0 1 0 0 0 -1 0 -1 0 1 0 0 0 0 -1 -1 0 0 0 -1 0 0 0 1 0 -1 0 -1 0 0 0 0 1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 toldff 1.00000000E-05 tsmear 4.00000000E-02 Hartree typat 1 1 1 1 1 1 1 1 1 1 xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.2542949086E+00 2.2542949086E+00 0.0000000000E+00 2.2542949086E+00 0.0000000000E+00 1.5981151699E+00 0.0000000000E+00 2.2542949086E+00 1.5981151699E+00 0.0000000000E+00 0.0000000000E+00 3.1962303399E+00 2.2542949086E+00 2.2542949086E+00 3.1962303399E+00 2.2542949086E+00 0.0000000000E+00 -1.5981151699E+00 0.0000000000E+00 2.2542949086E+00 -1.5981151699E+00 0.0000000000E+00 0.0000000000E+00 -3.1962303399E+00 2.2542949086E+00 2.2542949086E+00 -3.1962303399E+00 xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 4.2600000000E+00 4.2600000000E+00 0.0000000000E+00 4.2600000000E+00 0.0000000000E+00 3.0200000000E+00 0.0000000000E+00 4.2600000000E+00 3.0200000000E+00 0.0000000000E+00 0.0000000000E+00 6.0400000000E+00 4.2600000000E+00 4.2600000000E+00 6.0400000000E+00 4.2600000000E+00 0.0000000000E+00 -3.0200000000E+00 0.0000000000E+00 4.2600000000E+00 -3.0200000000E+00 0.0000000000E+00 0.0000000000E+00 -6.0400000000E+00 4.2600000000E+00 4.2600000000E+00 -6.0400000000E+00 xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 0.0000000000E+00 1.2500000000E-01 0.0000000000E+00 5.0000000000E-01 1.2500000000E-01 0.0000000000E+00 0.0000000000E+00 2.5000000000E-01 5.0000000000E-01 5.0000000000E-01 2.5000000000E-01 5.0000000000E-01 0.0000000000E+00 -1.2500000000E-01 0.0000000000E+00 5.0000000000E-01 -1.2500000000E-01 0.0000000000E+00 0.0000000000E+00 -2.5000000000E-01 5.0000000000E-01 5.0000000000E-01 -2.5000000000E-01 znucl 42.00000 ================================================================================ 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: 10, nkpt: 1, mband: 36, nsppol: 1, nspinor: 1, nspden: 1, mpw: 1083, } cutoff_energies: {ecut: 5.5, pawecutdg: -1.0, } electrons: {nelect: 6.00000000E+01, charge: 0.00000000E+00, occopt: 4.00000000E+00, tsmear: 4.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 8.5200000 0.0000000 0.0000000 G(1)= 0.1173709 0.0000000 0.0000000 R(2)= 0.0000000 8.5200000 0.0000000 G(2)= 0.0000000 0.1173709 0.0000000 R(3)= 0.0000000 0.0000000 24.1600000 G(3)= 0.0000000 0.0000000 0.0413907 Unit cell volume ucvol= 1.7537841E+03 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= 18 18 54 ecut(hartree)= 5.500 => boxcut(ratio)= 2.00118 --- 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/42mo.pspnc - pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/PseudosTM_pwteter/42mo.pspnc - Troullier-Martins psp for element Mo Thu Oct 27 17:40:28 EDT 1994 - 42.00000 6.00000 940714 znucl, zion, pspdat 1 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well 0 4.276 7.035 0 2.8930462 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 1 1.499 2.758 1 3.1973167 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 2 11.774 15.725 1 2.1974630 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 2.63204696240783 0.28531456933550 4.53995799271176 rchrg,fchrg,qchrg pspatm : epsatm= 89.23647829 --- l ekb(1:nproj) --> 1 0.432305 2 -4.457359 pspatm: atomic psp has been read and splines computed 5.35418870E+04 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- P newkpt: treating 36 bands with npw= 1083 for ikpt= 1 by node 0 _setup2: Arith. and geom. avg. npw (full set) are 1083.000 1083.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 1, } solver: {iscf: 7, nstep: 2, nline: 3, wfoptalg: 0, } tolerances: {toldff: 1.00E-05, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -89.095228773965 -8.910E+01 2.789E-02 2.883E+02 3.751E-02 3.751E-02 cartesian forces (ha/bohr); non-corrected avg= 0.00E+00 0.00E+00 0.00E+00 1 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 2 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 3 0.00000000000E+00 0.00000000000E+00 3.21969294047E-03 4 0.00000000000E+00 0.00000000000E+00 3.21969294047E-03 5 0.00000000000E+00 0.00000000000E+00 3.75080510865E-02 6 0.00000000000E+00 0.00000000000E+00 3.37600727533E-02 7 0.00000000000E+00 0.00000000000E+00 -3.21969294047E-03 8 0.00000000000E+00 0.00000000000E+00 -3.21969294047E-03 9 0.00000000000E+00 0.00000000000E+00 -3.75080510865E-02 10 0.00000000000E+00 0.00000000000E+00 -3.37600727533E-02 prteigrs : about to open file t41o_EIG Fermi (or HOMO) energy (hartree) = -0.09258 Average Vxc (hartree)= -0.38551 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 36, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.50030 -0.44025 -0.37532 -0.37021 -0.36675 -0.34300 -0.32093 -0.31911 -0.31216 -0.31078 -0.28390 -0.26448 -0.25308 -0.24638 -0.23845 -0.23578 -0.22758 -0.22497 -0.22191 -0.21888 -0.20146 -0.17772 -0.17196 -0.16206 -0.14368 -0.12888 -0.12164 -0.10908 -0.10423 -0.09902 -0.08953 -0.08537 -0.07930 -0.06182 -0.03930 -0.02656 occupation numbers for kpt# 1 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00001 2.00002 2.00006 2.00009 2.00014 2.00022 2.00214 2.02413 2.03811 2.07309 2.14048 2.07046 1.94264 1.54805 1.34901 1.12160 0.71510 0.55626 0.36003 0.05265 0.00083 0.00488 Fermi (or HOMO) energy (eV) = -2.51929 Average Vxc (eV)= -10.49026 Eigenvalues ( eV ) for nkpt= 1 k points: kpt# 1, nband= 36, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -13.61384 -11.97975 -10.21293 -10.07387 -9.97987 -9.33348 -8.73301 -8.68340 -8.49438 -8.45672 -7.72544 -7.19694 -6.88658 -6.70422 -6.48856 -6.41583 -6.19277 -6.12180 -6.03836 -5.95595 -5.48192 -4.83613 -4.67921 -4.40994 -3.90974 -3.50700 -3.30987 -2.96816 -2.83611 -2.69442 -2.43624 -2.32292 -2.15798 -1.68208 -1.06944 -0.72260 ETOT 2 -89.421944966444 -3.267E-01 2.410E-03 9.408E+02 8.376E-02 4.626E-02 cartesian forces (ha/bohr); non-corrected avg= 0.00E+00 0.00E+00 0.00E+00 1 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 2 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 3 0.00000000000E+00 0.00000000000E+00 3.13624147052E-02 4 0.00000000000E+00 0.00000000000E+00 3.13624147052E-02 5 0.00000000000E+00 0.00000000000E+00 -4.62559553333E-02 6 0.00000000000E+00 0.00000000000E+00 -4.55561740772E-02 7 0.00000000000E+00 0.00000000000E+00 -3.13624147052E-02 8 0.00000000000E+00 0.00000000000E+00 -3.13624147052E-02 9 0.00000000000E+00 0.00000000000E+00 4.62559553333E-02 10 0.00000000000E+00 0.00000000000E+00 4.55561740772E-02 prteigrs : about to open file t41o_EIG Fermi (or HOMO) energy (hartree) = -0.13343 Average Vxc (hartree)= -0.37654 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 36, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.53515 -0.47163 -0.41288 -0.40793 -0.40008 -0.38125 -0.35735 -0.35400 -0.34563 -0.34304 -0.31646 -0.29689 -0.28973 -0.28287 -0.27546 -0.27123 -0.26307 -0.25674 -0.25540 -0.24948 -0.23970 -0.22301 -0.21930 -0.21435 -0.17483 -0.16289 -0.16109 -0.15832 -0.14147 -0.13650 -0.12964 -0.12735 -0.12084 -0.11574 -0.09877 -0.09195 occupation numbers for kpt# 1 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00001 2.00002 2.00004 2.00013 2.00033 2.00040 2.00088 2.00291 2.01638 2.02270 2.03392 2.11894 1.95162 1.90924 1.83495 1.19221 0.97293 0.68563 0.59759 0.37987 0.24675 0.02727 0.00528 Fermi (or HOMO) energy (eV) = -3.63095 Average Vxc (eV)= -10.24619 Eigenvalues ( eV ) for nkpt= 1 k points: kpt# 1, nband= 36, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -14.56204 -12.83383 -11.23512 -11.10046 -10.88677 -10.37440 -9.72391 -9.63294 -9.40510 -9.33467 -8.61136 -8.07883 -7.88391 -7.69722 -7.49561 -7.38050 -7.15844 -6.98622 -6.94965 -6.78881 -6.52269 -6.06828 -5.96748 -5.83273 -4.75731 -4.43240 -4.38340 -4.30805 -3.84962 -3.71423 -3.52774 -3.46529 -3.28826 -3.14937 -2.68757 -2.50209 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 4.26897152E-03 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 4.26897152E-03 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 3.89939626E-03 sigma(2 1)= 0.00000000E+00 scprqt: WARNING - nstep= 2 was not enough SCF cycles to converge; maximum force difference= 8.376E-02 exceeds toldff= 1.000E-05 --- !ResultsGS iteration_state: {dtset: 1, } comment : Summary of ground state results lattice_vectors: - [ 8.5200000, 0.0000000, 0.0000000, ] - [ 0.0000000, 8.5200000, 0.0000000, ] - [ 0.0000000, 0.0000000, 24.1600000, ] lattice_lengths: [ 8.52000, 8.52000, 24.16000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.7537841E+03 convergence: {deltae: -3.267E-01, res2: 9.408E+02, residm: 2.410E-03, diffor: 8.376E-02, } etotal : -8.94219450E+01 entropy : 0.00000000E+00 fermie : -1.33434970E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 4.26897152E-03, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 4.26897152E-03, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 3.89939626E-03, ] pressure_GPa: -1.2197E+02 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Mo] - [ 5.0000E-01, 5.0000E-01, 0.0000E+00, Mo] - [ 5.0000E-01, 0.0000E+00, 1.2500E-01, Mo] - [ 0.0000E+00, 5.0000E-01, 1.2500E-01, Mo] - [ 0.0000E+00, 0.0000E+00, 2.5000E-01, Mo] - [ 5.0000E-01, 5.0000E-01, 2.5000E-01, Mo] - [ 5.0000E-01, 0.0000E+00, -1.2500E-01, Mo] - [ 0.0000E+00, 5.0000E-01, -1.2500E-01, Mo] - [ 0.0000E+00, 0.0000E+00, -2.5000E-01, Mo] - [ 5.0000E-01, 5.0000E-01, -2.5000E-01, Mo] cartesian_forces: # hartree/bohr - [ 2.66194261E-32, 2.77767924E-32, -0.00000000E+00, ] - [ 2.66194261E-32, 2.77767924E-32, -0.00000000E+00, ] - [ 2.66194261E-32, 2.77767924E-32, 3.13624147E-02, ] - [ 2.66194261E-32, 2.77767924E-32, 3.13624147E-02, ] - [ 2.66194261E-32, 2.77767924E-32, -4.62559553E-02, ] - [ 2.66194261E-32, 2.77767924E-32, -4.55561741E-02, ] - [ -1.12264536E-31, -1.11107170E-31, -3.13624147E-02, ] - [ 2.66194261E-32, -1.11107170E-31, -3.13624147E-02, ] - [ -1.00690873E-31, 2.77767924E-32, 4.62559553E-02, ] - [ 2.66194261E-32, 2.77767924E-32, 4.55561741E-02, ] force_length_stats: {min: 3.84726402E-32, max: 4.62559553E-02, mean: 3.09073918E-02, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.04302621 2 2.00000 2.03017691 3 2.00000 2.22593674 4 2.00000 2.22593674 5 2.00000 1.65664605 6 2.00000 1.66382559 7 2.00000 2.22593674 8 2.00000 2.22593674 9 2.00000 1.65664605 10 2.00000 1.66382559 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 35.836E-05; max= 24.097E-04 0.2500 0.2500 0.2500 1 2.40965E-03 kpt; spin; max resid(k); each band: 9.86E-05 7.84E-05 4.78E-05 6.47E-05 3.25E-05 3.75E-05 2.30E-05 3.24E-05 2.24E-05 2.26E-05 2.86E-05 4.21E-05 3.57E-05 5.24E-05 7.45E-05 4.71E-05 9.09E-05 5.61E-05 4.25E-05 7.53E-05 9.32E-05 2.68E-04 4.34E-04 2.96E-04 3.08E-04 2.89E-04 4.43E-04 1.05E-03 5.41E-04 9.49E-04 3.69E-04 7.46E-04 6.89E-04 1.64E-03 1.37E-03 2.41E-03 reduced coordinates (array xred) for 10 atoms 0.000000000000 0.000000000000 0.000000000000 0.500000000000 0.500000000000 0.000000000000 0.500000000000 0.000000000000 0.125000000000 0.000000000000 0.500000000000 0.125000000000 0.000000000000 0.000000000000 0.250000000000 0.500000000000 0.500000000000 0.250000000000 0.500000000000 0.000000000000 -0.125000000000 0.000000000000 0.500000000000 -0.125000000000 0.000000000000 0.000000000000 -0.250000000000 0.500000000000 0.500000000000 -0.250000000000 rms dE/dt= 4.9048E-01; max dE/dt= 1.1175E+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 -0.757715939278 4 0.000000000000 0.000000000000 -0.757715939278 5 0.000000000000 0.000000000000 1.117543880851 6 0.000000000000 0.000000000000 1.100637165705 7 0.000000000000 0.000000000000 0.757715939278 8 0.000000000000 0.000000000000 0.757715939278 9 0.000000000000 0.000000000000 -1.117543880851 10 0.000000000000 0.000000000000 -1.100637165705 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 2 2.25429490859340 2.25429490859340 0.00000000000000 3 2.25429490859340 0.00000000000000 1.59811516994180 4 0.00000000000000 2.25429490859340 1.59811516994180 5 0.00000000000000 0.00000000000000 3.19623033988360 6 2.25429490859340 2.25429490859340 3.19623033988360 7 2.25429490859340 0.00000000000000 -1.59811516994180 8 0.00000000000000 2.25429490859340 -1.59811516994180 9 0.00000000000000 0.00000000000000 -3.19623033988360 10 2.25429490859340 2.25429490859340 -3.19623033988360 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 0.03136241470523 4 0.00000000000000 0.00000000000000 0.03136241470523 5 0.00000000000000 0.00000000000000 -0.04625595533325 6 0.00000000000000 0.00000000000000 -0.04555617407718 7 -0.00000000000000 -0.00000000000000 -0.03136241470523 8 0.00000000000000 -0.00000000000000 -0.03136241470523 9 -0.00000000000000 0.00000000000000 0.04625595533325 10 0.00000000000000 0.00000000000000 0.04555617407718 frms,max,avg= 2.0301364E-02 4.6255955E-02 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 1.61272007083288 4 0.00000000000000 0.00000000000000 1.61272007083288 5 0.00000000000000 0.00000000000000 -2.37857665816320 6 0.00000000000000 0.00000000000000 -2.34259246219294 7 -0.00000000000000 -0.00000000000000 -1.61272007083288 8 0.00000000000000 -0.00000000000000 -1.61272007083288 9 -0.00000000000000 0.00000000000000 2.37857665816320 10 0.00000000000000 0.00000000000000 2.34259246219294 frms,max,avg= 1.0439380E+00 2.3785767E+00 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 8.520000000000 8.520000000000 24.160000000000 bohr = 4.508589817187 4.508589817187 12.784921359534 angstroms prteigrs : about to open file t41o_EIG Fermi (or HOMO) energy (hartree) = -0.13343 Average Vxc (hartree)= -0.37654 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 36, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.53515 -0.47163 -0.41288 -0.40793 -0.40008 -0.38125 -0.35735 -0.35400 -0.34563 -0.34304 -0.31646 -0.29689 -0.28973 -0.28287 -0.27546 -0.27123 -0.26307 -0.25674 -0.25540 -0.24948 -0.23970 -0.22301 -0.21930 -0.21435 -0.17483 -0.16289 -0.16109 -0.15832 -0.14147 -0.13650 -0.12964 -0.12735 -0.12084 -0.11574 -0.09877 -0.09195 occupation numbers for kpt# 1 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00001 2.00002 2.00004 2.00013 2.00033 2.00040 2.00088 2.00291 2.01638 2.02270 2.03392 2.11894 1.95162 1.90924 1.83495 1.19221 0.97293 0.68563 0.59759 0.37987 0.24675 0.02727 0.00528 Fermi (or HOMO) energy (eV) = -3.63095 Average Vxc (eV)= -10.24619 Eigenvalues ( eV ) for nkpt= 1 k points: kpt# 1, nband= 36, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -14.56204 -12.83383 -11.23512 -11.10046 -10.88677 -10.37440 -9.72391 -9.63294 -9.40510 -9.33467 -8.61136 -8.07883 -7.88391 -7.69722 -7.49561 -7.38050 -7.15844 -6.98622 -6.94965 -6.78881 -6.52269 -6.06828 -5.96748 -5.83273 -4.75731 -4.43240 -4.38340 -4.30805 -3.84962 -3.71423 -3.52774 -3.46529 -3.28826 -3.14937 -2.68757 -2.50209 Total charge density [el/Bohr^3] ) Maximum= 9.4952E-02 at reduced coord. 0.5000 0.8333 0.9074 )Next maximum= 9.4952E-02 at reduced coord. 0.8333 0.5000 0.9074 ) Minimum= 4.0378E-04 at reduced coord. 0.3333 0.1111 0.5000 )Next minimum= 4.0378E-04 at reduced coord. 0.6667 0.1111 0.5000 Integrated= 6.0000E+01 --- !EnergyTerms iteration_state : {dtset: 1, } comment : Components of total free energy in Hartree kinetic : 4.55678536262271E+01 hartree : 8.50950137484902E+01 xc : -4.26017765665563E+01 Ewald energy : -1.30618349926233E+01 psp_core : 3.05293496914060E+01 local_psp : -1.62380517173158E+02 non_local_psp : -3.25336654088745E+01 internal : -8.93855770750891E+01 '-kT*entropy' : -3.63678913552135E-02 total_energy : -8.94219449664443E+01 total_energy_eV : -2.43329486998971E+03 band_energy : -1.71728315081218E+01 ... ===> extra information on forces <=== ewald contribution to reduced grads 1 0.000000000000 0.000000000000 0.000000000000 2 -0.000000000000 -0.000000000000 0.000000000000 3 -0.000000000000 0.000000000000 -114.070059227188 4 0.000000000000 -0.000000000000 -114.070059227188 5 0.000000000000 0.000000000000 -208.313652860283 6 -0.000000000000 -0.000000000000 -208.313652860283 7 -0.000000000000 0.000000000000 114.070059227188 8 0.000000000000 -0.000000000000 114.070059227188 9 0.000000000000 0.000000000000 208.313652860283 10 -0.000000000000 -0.000000000000 208.313652860283 nonlocal contribution to red. grads 1 0.000000000000 0.000000000000 0.000000000000 2 0.000000000000 0.000000000000 0.000000000000 3 -0.000000000000 -0.000000000000 0.413517283138 4 -0.000000000000 0.000000000000 0.413517283138 5 -0.000000000000 -0.000000000000 8.400279671035 6 0.000000000000 -0.000000000000 8.335698124026 7 -0.000000000000 0.000000000000 -0.413517283138 8 0.000000000000 0.000000000000 -0.413517283138 9 0.000000000000 -0.000000000000 -8.400279671035 10 0.000000000000 0.000000000000 -8.335698124026 local psp contribution to red. grads 1 -0.000000000000 -0.000000000000 -0.000000000000 2 -0.000000000000 0.000000000000 -0.000000000000 3 -0.000000000000 -0.000000000000 122.548393459652 4 -0.000000000000 -0.000000000000 122.548393459652 5 -0.000000000000 -0.000000000000 210.810469868888 6 -0.000000000000 0.000000000000 210.790748998533 7 -0.000000000000 -0.000000000000 -122.548393459652 8 -0.000000000000 -0.000000000000 -122.548393459652 9 -0.000000000000 -0.000000000000 -210.810469868888 10 -0.000000000000 0.000000000000 -210.790748998533 core charge xc contribution to reduced grads 1 0.000000000000 0.000000000000 0.000000000000 2 0.000000000000 -0.000000000000 0.000000000000 3 0.000000000000 -0.000000000000 0.023918096238 4 0.000000000000 0.000000000000 0.023918096237 5 0.000000000000 0.000000000000 2.232946219588 6 0.000000000000 -0.000000000000 2.220404847789 7 0.000000000000 -0.000000000000 -0.023918096237 8 0.000000000000 0.000000000000 -0.023918096237 9 0.000000000000 0.000000000000 -2.232946219588 10 0.000000000000 -0.000000000000 -2.220404847789 residual contribution to red. grads 1 0.000000000000 0.000000000000 0.000000000000 2 0.000000000000 0.000000000000 0.000000000000 3 0.000000000000 -0.000000000000 -9.673485551118 4 0.000000000000 0.000000000000 -9.673485551118 5 -0.000000000000 -0.000000000000 -12.012499018375 6 -0.000000000000 0.000000000000 -11.932561944361 7 0.000000000000 -0.000000000000 9.673485551118 8 0.000000000000 0.000000000000 9.673485551118 9 -0.000000000000 -0.000000000000 12.012499018376 10 -0.000000000000 0.000000000000 11.932561944361 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 4.26897152E-03 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 4.26897152E-03 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 3.89939626E-03 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -1.2197E+02 GPa] - sigma(1 1)= 1.25597457E+02 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 1.25597457E+02 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 1.14724179E+02 sigma(2 1)= 0.00000000E+00 == END DATASET(S) ============================================================== ================================================================================ -outvars: echo values of variables after computation -------- acell 8.5200000000E+00 8.5200000000E+00 2.4160000000E+01 Bohr amu 9.59400000E+01 diemac 1.00000000E+00 diemix 1.25000000E-01 ecut 5.50000000E+00 Hartree enunit 2 etotal -8.9421944966E+01 fcart 2.6619426086E-32 2.7776792437E-32 -0.0000000000E+00 2.6619426086E-32 2.7776792437E-32 -0.0000000000E+00 2.6619426086E-32 2.7776792437E-32 3.1362414705E-02 2.6619426086E-32 2.7776792437E-32 3.1362414705E-02 2.6619426086E-32 2.7776792437E-32 -4.6255955333E-02 2.6619426086E-32 2.7776792437E-32 -4.5556174077E-02 -1.1226453610E-31 -1.1110716975E-31 -3.1362414705E-02 2.6619426086E-32 -1.1110716975E-31 -3.1362414705E-02 -1.0069087259E-31 2.7776792437E-32 4.6255955333E-02 2.6619426086E-32 2.7776792437E-32 4.5556174077E-02 - fftalg 312 kpt 1.00000000E+00 1.00000000E+00 1.00000000E+00 kptnrm 4.00000000E+00 kptopt 0 P mkmem 1 natom 10 nband 36 ngfft 18 18 54 nkpt 1 nline 3 nstep 2 nsym 16 ntypat 1 occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000002 2.000005 2.000019 2.000038 2.000133 2.000331 2.000398 2.000877 2.002911 2.016382 2.022697 2.033916 2.118935 1.951624 1.909243 1.834954 1.192214 0.972930 0.685629 0.597586 0.379875 0.246750 0.027268 0.005282 occopt 4 optforces 1 ortalg -2 prtvol 10 spgroup 123 strten 4.2689715216E-03 4.2689715216E-03 3.8993962573E-03 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 symrel 1 0 0 0 1 0 0 0 1 0 1 0 1 0 0 0 0 1 1 0 0 0 1 0 0 0 -1 0 1 0 1 0 0 0 0 -1 1 0 0 0 -1 0 0 0 1 0 1 0 -1 0 0 0 0 1 1 0 0 0 -1 0 0 0 -1 0 1 0 -1 0 0 0 0 -1 -1 0 0 0 1 0 0 0 1 0 -1 0 1 0 0 0 0 1 -1 0 0 0 1 0 0 0 -1 0 -1 0 1 0 0 0 0 -1 -1 0 0 0 -1 0 0 0 1 0 -1 0 -1 0 0 0 0 1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 toldff 1.00000000E-05 tsmear 4.00000000E-02 Hartree typat 1 1 1 1 1 1 1 1 1 1 xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.2542949086E+00 2.2542949086E+00 0.0000000000E+00 2.2542949086E+00 0.0000000000E+00 1.5981151699E+00 0.0000000000E+00 2.2542949086E+00 1.5981151699E+00 0.0000000000E+00 0.0000000000E+00 3.1962303399E+00 2.2542949086E+00 2.2542949086E+00 3.1962303399E+00 2.2542949086E+00 0.0000000000E+00 -1.5981151699E+00 0.0000000000E+00 2.2542949086E+00 -1.5981151699E+00 0.0000000000E+00 0.0000000000E+00 -3.1962303399E+00 2.2542949086E+00 2.2542949086E+00 -3.1962303399E+00 xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 4.2600000000E+00 4.2600000000E+00 0.0000000000E+00 4.2600000000E+00 0.0000000000E+00 3.0200000000E+00 0.0000000000E+00 4.2600000000E+00 3.0200000000E+00 0.0000000000E+00 0.0000000000E+00 6.0400000000E+00 4.2600000000E+00 4.2600000000E+00 6.0400000000E+00 4.2600000000E+00 0.0000000000E+00 -3.0200000000E+00 0.0000000000E+00 4.2600000000E+00 -3.0200000000E+00 0.0000000000E+00 0.0000000000E+00 -6.0400000000E+00 4.2600000000E+00 4.2600000000E+00 -6.0400000000E+00 xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 0.0000000000E+00 1.2500000000E-01 0.0000000000E+00 5.0000000000E-01 1.2500000000E-01 0.0000000000E+00 0.0000000000E+00 2.5000000000E-01 5.0000000000E-01 5.0000000000E-01 2.5000000000E-01 5.0000000000E-01 0.0000000000E+00 -1.2500000000E-01 0.0000000000E+00 5.0000000000E-01 -1.2500000000E-01 0.0000000000E+00 0.0000000000E+00 -2.5000000000E-01 5.0000000000E-01 5.0000000000E-01 -2.5000000000E-01 znucl 42.00000 ================================================================================ 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= 1.7 wall= 1.7 ================================================================================ Calculation completed. .Delivered 1 WARNINGs and 4 COMMENTs to log file. +Overall time at end (sec) : cpu= 1.7 wall= 1.7