.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_t90/t90.abi - output file -> t90.abo - root for input files -> t90i - root for output files -> t90o DATASET 1 : space group P2 2 2 (# 16); Bravais oP (primitive ortho.) ================================================================================ Values of the parameters that define the memory need for DATASET 1. intxc = 1 ionmov = 0 iscf = 7 lmnmax = 3 lnmax = 3 mgfft = 10 mpssoang = 2 mqgrid = 3001 natom = 8 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 4 n1xccc = 0 ntypat = 1 occopt = 0 xclevel = 1 - mband = 16 mffmem = 1 mkmem = 4 mpw = 54 nfft = 1000 nkpt = 4 ================================================================================ P This job should need less than 0.943 Mbytes of memory. P Max. in main chain + nonlop.f + opernl.f P 15 blocks of mpw integer numbers, for 0.003 Mbytes. P 159 blocks of mpw real(dp) numbers, for 0.066 Mbytes. P 2 blocks of nfft integer numbers, for 0.008 Mbytes. P 34 blocks of nfft real(dp) numbers, for 0.259 Mbytes. P Additional real(dp) numbers, for 0.335 Mbytes. P With residue estimated to be 0.272 Mbytes. P P Comparison of the memory needs of different chains P Main chain + fourwf.f 0.911 Mbytes. P Main chain + nonlop.f + opernl.f 0.943 Mbytes. P XC chain 0.829 Mbytes. P mkrho chain 0.803 Mbytes. P fourdp chain 0.802 Mbytes. - parallel k-point chain 0.782 Mbytes. P newvtr chain 0.795 Mbytes. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.055 Mbytes ; DEN or POT disk file : 0.010 Mbytes. ================================================================================ DATASET 2 : space group P2 2 2 (# 16); Bravais oP (primitive ortho.) ================================================================================ Values of the parameters that define the memory need for DATASET 2. intxc = 1 ionmov = 0 iscf = 7 lmnmax = 3 lnmax = 3 mgfft = 10 mpssoang = 2 mqgrid = 3001 natom = 8 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 4 n1xccc = 0 ntypat = 1 occopt = 0 xclevel = 1 - mband = 16 mffmem = 1 mkmem = 4 mpw = 54 nfft = 1000 nkpt = 4 ================================================================================ P This job should need less than 0.943 Mbytes of memory. P Max. in main chain + nonlop.f + opernl.f P 15 blocks of mpw integer numbers, for 0.003 Mbytes. P 159 blocks of mpw real(dp) numbers, for 0.066 Mbytes. P 2 blocks of nfft integer numbers, for 0.008 Mbytes. P 34 blocks of nfft real(dp) numbers, for 0.259 Mbytes. P Additional real(dp) numbers, for 0.335 Mbytes. P With residue estimated to be 0.272 Mbytes. P P Comparison of the memory needs of different chains P Main chain + fourwf.f 0.911 Mbytes. P Main chain + nonlop.f + opernl.f 0.943 Mbytes. P XC chain 0.829 Mbytes. P mkrho chain 0.803 Mbytes. P fourdp chain 0.802 Mbytes. - parallel k-point chain 0.782 Mbytes. P newvtr chain 0.795 Mbytes. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.055 Mbytes ; DEN or POT disk file : 0.010 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 1.0263110000E+01 1.0263110000E+01 1.0263110000E+01 Bohr amu 2.80855000E+01 diemac 1.20000000E+01 ecut 1.00000000E+00 Hartree enunit 2 - fftalg 312 intxc 1 jdtset 1 2 kpt 1.00000000E+00 1.00000000E+00 1.00000000E+00 -1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 -1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 -1.00000000E+00 kptnrm 4.00000000E+00 kptopt 0 P mkmem 4 natom 8 nband 16 ndtset 2 ngfft 10 10 10 nkpt 4 nline 1 nstep 1 nsym 4 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 occopt 0 ortalg 4 prtvol 10 spgroup 16 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 tolwfr 1.00000000E-13 typat 1 1 1 1 1 1 1 1 wtk 0.25000 0.25000 0.25000 0.25000 xangst1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.3577509753E+00 1.3577509753E+00 1.3577509753E+00 0.0000000000E+00 2.7155019506E+00 2.7155019506E+00 1.3577509753E+00 4.0732529259E+00 4.0732529259E+00 2.7155019506E+00 0.0000000000E+00 2.7155019506E+00 4.0732529259E+00 1.3577509753E+00 4.0732529259E+00 2.7155019506E+00 2.7155019506E+00 0.0000000000E+00 4.0732529259E+00 4.0732529259E+00 1.3577509753E+00 xangst2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.3577509753E+00 1.3577509753E+00 1.3577509753E+00 0.0000000000E+00 2.7155019506E+00 2.7155019506E+00 2.7155019506E+00 0.0000000000E+00 2.7155019506E+00 2.7155019506E+00 2.7155019506E+00 0.0000000000E+00 1.3577509753E+00 4.0732529259E+00 4.0732529259E+00 4.0732529259E+00 1.3577509753E+00 4.0732529259E+00 4.0732529259E+00 4.0732529259E+00 1.3577509753E+00 xcart1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.5657775000E+00 2.5657775000E+00 2.5657775000E+00 0.0000000000E+00 5.1315550000E+00 5.1315550000E+00 2.5657775000E+00 7.6973325000E+00 7.6973325000E+00 5.1315550000E+00 0.0000000000E+00 5.1315550000E+00 7.6973325000E+00 2.5657775000E+00 7.6973325000E+00 5.1315550000E+00 5.1315550000E+00 0.0000000000E+00 7.6973325000E+00 7.6973325000E+00 2.5657775000E+00 xcart2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.5657775000E+00 2.5657775000E+00 2.5657775000E+00 0.0000000000E+00 5.1315550000E+00 5.1315550000E+00 5.1315550000E+00 0.0000000000E+00 5.1315550000E+00 5.1315550000E+00 5.1315550000E+00 0.0000000000E+00 2.5657775000E+00 7.6973325000E+00 7.6973325000E+00 7.6973325000E+00 2.5657775000E+00 7.6973325000E+00 7.6973325000E+00 7.6973325000E+00 2.5657775000E+00 xred1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.5000000000E-01 2.5000000000E-01 2.5000000000E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 2.5000000000E-01 7.5000000000E-01 7.5000000000E-01 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 7.5000000000E-01 2.5000000000E-01 7.5000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 7.5000000000E-01 7.5000000000E-01 2.5000000000E-01 xred2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.5000000000E-01 2.5000000000E-01 2.5000000000E-01 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 2.5000000000E-01 7.5000000000E-01 7.5000000000E-01 7.5000000000E-01 2.5000000000E-01 7.5000000000E-01 7.5000000000E-01 7.5000000000E-01 2.5000000000E-01 znucl 14.00000 ================================================================================ 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: 8, nkpt: 4, mband: 16, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, } cutoff_energies: {ecut: 1.0, pawecutdg: -1.0, } electrons: {nelect: 3.20000000E+01, charge: 0.00000000E+00, occopt: 0.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 10.2631100 0.0000000 0.0000000 G(1)= 0.0974364 0.0000000 0.0000000 R(2)= 0.0000000 10.2631100 0.0000000 G(2)= 0.0000000 0.0974364 0.0000000 R(3)= 0.0000000 0.0000000 10.2631100 G(3)= 0.0000000 0.0000000 0.0974364 Unit cell volume ucvol= 1.0810280E+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= 10 10 10 ecut(hartree)= 1.000 => boxcut(ratio)= 2.16449 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/PseudosGTH_pwteter/14si.pspgth - pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/PseudosGTH_pwteter/14si.pspgth - Goedecker-Teter-Hutter Fri May 31 17:22:04 EDT 1996 - 14.00000 4.00000 960531 znucl, zion, pspdat 2 1 1 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well rloc= 0.4400000 cc1= -6.9136286; cc2= 0.0000000; cc3= 0.0000000; cc4= 0.0000000 rrs= 0.4243338; h1s= 3.2081318; h2s= 2.5888808 rrp= 0.4853587; h1p= 2.6562230 - 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= -4.40972757 --- l ekb(1:nproj) --> 0 0.868920 0.186986 1 0.169080 pspatm: atomic psp has been read and splines computed -1.12889026E+03 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- P newkpt: treating 16 bands with npw= 54 for ikpt= 1 by node 0 P newkpt: treating 16 bands with npw= 54 for ikpt= 2 by node 0 P newkpt: treating 16 bands with npw= 54 for ikpt= 3 by node 0 P newkpt: treating 16 bands with npw= 54 for ikpt= 4 by node 0 _setup2: Arith. and geom. avg. npw (full set) are 54.000 54.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 1, } solver: {iscf: 7, nstep: 1, nline: 1, wfoptalg: 0, } tolerances: {tolwfr: 1.00E-13, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -29.591808574144 -2.959E+01 6.830E-03 1.146E+00 prteigrs : about to open file t90o_DS1_EIG Fermi (or HOMO) energy (hartree) = 0.35686 Average Vxc (hartree)= -0.34930 Eigenvalues (hartree) for nkpt= 4 k points: kpt# 1, nband= 16, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.13487 -0.05823 -0.05823 -0.05819 0.04693 0.04695 0.04699 0.14163 0.15408 0.15415 0.15424 0.21192 0.21284 0.22227 0.34943 0.35686 kpt# 2, nband= 16, wtk= 0.25000, kpt= -0.2500 0.2500 0.2500 (reduced coord) -0.13490 -0.05823 -0.05821 -0.05818 0.04694 0.04695 0.04707 0.14161 0.15411 0.15418 0.15426 0.21183 0.21229 0.21629 0.34998 0.35638 kpt# 3, nband= 16, wtk= 0.25000, kpt= 0.2500 -0.2500 0.2500 (reduced coord) -0.13491 -0.05823 -0.05822 -0.05819 0.04694 0.04695 0.04699 0.14166 0.15409 0.15415 0.15427 0.21181 0.21310 0.21699 0.33935 0.35651 kpt# 4, nband= 16, wtk= 0.25000, kpt= 0.2500 0.2500 -0.2500 (reduced coord) -0.13488 -0.05824 -0.05821 -0.05820 0.04692 0.04693 0.04699 0.14153 0.15410 0.15413 0.15425 0.21181 0.21216 0.22294 0.34755 0.35344 Fermi (or HOMO) energy (eV) = 9.71061 Average Vxc (eV)= -9.50505 Eigenvalues ( eV ) for nkpt= 4 k points: kpt# 1, nband= 16, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -3.66993 -1.58464 -1.58441 -1.58344 1.27700 1.27756 1.27856 3.85391 4.19276 4.19452 4.19700 5.76672 5.79176 6.04827 9.50859 9.71061 kpt# 2, nband= 16, wtk= 0.25000, kpt= -0.2500 0.2500 0.2500 (reduced coord) -3.67095 -1.58464 -1.58405 -1.58304 1.27719 1.27747 1.28092 3.85349 4.19358 4.19548 4.19772 5.76430 5.77663 5.88555 9.52352 9.69770 kpt# 3, nband= 16, wtk= 0.25000, kpt= 0.2500 -0.2500 0.2500 (reduced coord) -3.67104 -1.58457 -1.58438 -1.58344 1.27733 1.27759 1.27860 3.85484 4.19306 4.19463 4.19782 5.76362 5.79885 5.90468 9.23429 9.70122 kpt# 4, nband= 16, wtk= 0.25000, kpt= 0.2500 0.2500 -0.2500 (reduced coord) -3.67037 -1.58487 -1.58408 -1.58381 1.27674 1.27713 1.27855 3.85129 4.19323 4.19403 4.19735 5.76358 5.77305 6.06652 9.45729 9.61771 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 6.88781108E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 6.96712416E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 6.32125938E-04 sigma(2 1)= 0.00000000E+00 scprqt: WARNING - nstep= 1 was not enough SCF cycles to converge; maximum residual= 6.830E-03 exceeds tolwfr= 1.000E-13 --- !ResultsGS iteration_state: {dtset: 1, } comment : Summary of ground state results lattice_vectors: - [ 10.2631100, 0.0000000, 0.0000000, ] - [ 0.0000000, 10.2631100, 0.0000000, ] - [ 0.0000000, 0.0000000, 10.2631100, ] lattice_lengths: [ 10.26311, 10.26311, 10.26311, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0810280E+03 convergence: {deltae: -2.959E+01, res2: 1.146E+00, residm: 6.830E-03, diffor: null, } etotal : -2.95918086E+01 entropy : 0.00000000E+00 fermie : 3.56858240E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 6.88781108E-04, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 6.96712416E-04, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 6.32125938E-04, ] pressure_GPa: -1.9787E+01 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Si] - [ 2.5000E-01, 2.5000E-01, 2.5000E-01, Si] - [ 0.0000E+00, 5.0000E-01, 5.0000E-01, Si] - [ 2.5000E-01, 7.5000E-01, 7.5000E-01, Si] - [ 5.0000E-01, 0.0000E+00, 5.0000E-01, Si] - [ 7.5000E-01, 2.5000E-01, 7.5000E-01, Si] - [ 5.0000E-01, 5.0000E-01, 0.0000E+00, Si] - [ 7.5000E-01, 7.5000E-01, 2.5000E-01, Si] cartesian_forces: # hartree/bohr - [ -0.00000000E+00, 1.08420217E-19, -0.00000000E+00, ] - [ 2.99940304E-03, -7.07159424E-03, 9.59066381E-04, ] - [ -0.00000000E+00, 1.08420217E-19, -0.00000000E+00, ] - [ 2.99940304E-03, 7.07159424E-03, -9.59066381E-04, ] - [ -0.00000000E+00, 1.08420217E-19, -0.00000000E+00, ] - [ -2.99940304E-03, -7.07159424E-03, -9.59066381E-04, ] - [ -0.00000000E+00, 1.08420217E-19, -0.00000000E+00, ] - [ -2.99940304E-03, 7.07159424E-03, 9.59066381E-04, ] force_length_stats: {min: 1.08420217E-19, max: 7.74103817E-03, mean: 3.87051909E-03, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.22908698 2 2.00000 1.43177276 3 2.00000 1.23261787 4 2.00000 1.43177276 5 2.00000 1.19653333 6 2.00000 1.43177276 7 2.00000 1.23810897 8 2.00000 1.43177276 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 20.319E-04; max= 68.302E-04 0.2500 0.2500 0.2500 1 6.83018E-03 kpt; spin; max resid(k); each band: 2.33E-03 1.37E-03 1.72E-03 2.28E-03 1.44E-03 1.71E-03 1.95E-03 3.61E-03 8.98E-04 1.39E-03 1.93E-03 1.36E-03 1.55E-03 6.83E-03 1.46E-03 1.14E-03 -0.2500 0.2500 0.2500 1 5.36026E-03 kpt; spin; max resid(k); each band: 2.20E-03 1.18E-03 1.56E-03 1.93E-03 1.40E-03 1.84E-03 2.75E-03 4.00E-03 1.04E-03 1.41E-03 1.97E-03 1.15E-03 1.56E-03 5.36E-03 1.48E-03 1.10E-03 0.2500 -0.2500 0.2500 1 6.27748E-03 kpt; spin; max resid(k); each band: 2.27E-03 1.35E-03 1.55E-03 2.03E-03 1.40E-03 1.82E-03 2.25E-03 3.92E-03 1.09E-03 1.44E-03 1.55E-03 1.59E-03 1.89E-03 6.28E-03 1.62E-03 1.09E-03 0.2500 0.2500 -0.2500 1 6.43689E-03 kpt; spin; max resid(k); each band: 2.47E-03 1.21E-03 1.55E-03 2.17E-03 1.30E-03 1.62E-03 1.78E-03 3.63E-03 1.18E-03 1.38E-03 1.45E-03 1.26E-03 1.74E-03 6.44E-03 1.50E-03 1.35E-03 reduced coordinates (array xred) for 8 atoms 0.000000000000 0.000000000000 0.000000000000 0.250000000000 0.250000000000 0.250000000000 0.000000000000 0.500000000000 0.500000000000 0.250000000000 0.750000000000 0.750000000000 0.500000000000 0.000000000000 0.500000000000 0.750000000000 0.250000000000 0.750000000000 0.500000000000 0.500000000000 0.000000000000 0.750000000000 0.750000000000 0.250000000000 rms dE/dt= 3.2434E-02; max dE/dt= 7.2577E-02; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 2 -0.030783203337 0.072576549513 -0.009843003767 3 0.000000000000 0.000000000000 0.000000000000 4 -0.030783203337 -0.072576549513 0.009843003767 5 0.000000000000 0.000000000000 0.000000000000 6 0.030783203337 0.072576549513 0.009843003767 7 0.000000000000 0.000000000000 0.000000000000 8 0.030783203337 -0.072576549513 -0.009843003767 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 2 1.35775097531303 1.35775097531303 1.35775097531303 3 0.00000000000000 2.71550195062606 2.71550195062606 4 1.35775097531303 4.07325292593909 4.07325292593909 5 2.71550195062606 0.00000000000000 2.71550195062606 6 4.07325292593909 1.35775097531303 4.07325292593909 7 2.71550195062606 2.71550195062606 0.00000000000000 8 4.07325292593909 4.07325292593909 1.35775097531303 cartesian forces (hartree/bohr) at end: 1 -0.00000000000000 0.00000000000000 -0.00000000000000 2 0.00299940304032 -0.00707159423533 0.00095906638112 3 -0.00000000000000 0.00000000000000 -0.00000000000000 4 0.00299940304032 0.00707159423533 -0.00095906638112 5 -0.00000000000000 0.00000000000000 -0.00000000000000 6 -0.00299940304032 -0.00707159423533 -0.00095906638112 7 -0.00000000000000 0.00000000000000 -0.00000000000000 8 -0.00299940304032 0.00707159423533 0.00095906638112 frms,max,avg= 3.1602656E-03 7.0715942E-03 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 0.15423549267848 -0.36363596563876 0.04931717205554 3 -0.00000000000000 0.00000000000000 -0.00000000000000 4 0.15423549267848 0.36363596563876 -0.04931717205554 5 -0.00000000000000 0.00000000000000 -0.00000000000000 6 -0.15423549267848 -0.36363596563876 -0.04931717205554 7 -0.00000000000000 0.00000000000000 -0.00000000000000 8 -0.15423549267848 0.36363596563876 0.04931717205554 frms,max,avg= 1.6250738E-01 3.6363597E-01 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.263110000000 10.263110000000 10.263110000000 bohr = 5.431003901252 5.431003901252 5.431003901252 angstroms prteigrs : about to open file t90o_DS1_EIG Fermi (or HOMO) energy (hartree) = 0.35686 Average Vxc (hartree)= -0.34930 Eigenvalues (hartree) for nkpt= 4 k points: kpt# 1, nband= 16, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.13487 -0.05823 -0.05823 -0.05819 0.04693 0.04695 0.04699 0.14163 0.15408 0.15415 0.15424 0.21192 0.21284 0.22227 0.34943 0.35686 kpt# 2, nband= 16, wtk= 0.25000, kpt= -0.2500 0.2500 0.2500 (reduced coord) -0.13490 -0.05823 -0.05821 -0.05818 0.04694 0.04695 0.04707 0.14161 0.15411 0.15418 0.15426 0.21183 0.21229 0.21629 0.34998 0.35638 kpt# 3, nband= 16, wtk= 0.25000, kpt= 0.2500 -0.2500 0.2500 (reduced coord) -0.13491 -0.05823 -0.05822 -0.05819 0.04694 0.04695 0.04699 0.14166 0.15409 0.15415 0.15427 0.21181 0.21310 0.21699 0.33935 0.35651 kpt# 4, nband= 16, wtk= 0.25000, kpt= 0.2500 0.2500 -0.2500 (reduced coord) -0.13488 -0.05824 -0.05821 -0.05820 0.04692 0.04693 0.04699 0.14153 0.15410 0.15413 0.15425 0.21181 0.21216 0.22294 0.34755 0.35344 Fermi (or HOMO) energy (eV) = 9.71061 Average Vxc (eV)= -9.50505 Eigenvalues ( eV ) for nkpt= 4 k points: kpt# 1, nband= 16, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -3.66993 -1.58464 -1.58441 -1.58344 1.27700 1.27756 1.27856 3.85391 4.19276 4.19452 4.19700 5.76672 5.79176 6.04827 9.50859 9.71061 kpt# 2, nband= 16, wtk= 0.25000, kpt= -0.2500 0.2500 0.2500 (reduced coord) -3.67095 -1.58464 -1.58405 -1.58304 1.27719 1.27747 1.28092 3.85349 4.19358 4.19548 4.19772 5.76430 5.77663 5.88555 9.52352 9.69770 kpt# 3, nband= 16, wtk= 0.25000, kpt= 0.2500 -0.2500 0.2500 (reduced coord) -3.67104 -1.58457 -1.58438 -1.58344 1.27733 1.27759 1.27860 3.85484 4.19306 4.19463 4.19782 5.76362 5.79885 5.90468 9.23429 9.70122 kpt# 4, nband= 16, wtk= 0.25000, kpt= 0.2500 0.2500 -0.2500 (reduced coord) -3.67037 -1.58487 -1.58408 -1.58381 1.27674 1.27713 1.27855 3.85129 4.19323 4.19403 4.19735 5.76358 5.77305 6.06652 9.45729 9.61771 Total charge density [el/Bohr^3] ) Maximum= 5.0209E-02 at reduced coord. 0.1000 0.9000 0.9000 )Next maximum= 5.0209E-02 at reduced coord. 0.9000 0.1000 0.9000 ) Minimum= 6.0674E-03 at reduced coord. 0.0000 0.5000 0.0000 )Next minimum= 6.9241E-03 at reduced coord. 0.5000 0.5000 0.5000 Integrated= 3.2000E+01 --- !EnergyTerms iteration_state : {dtset: 1, } comment : Components of total free energy in Hartree kinetic : 1.01920490110579E+01 hartree : 7.47375712443595E-01 xc : -9.00040873903722E+00 Ewald energy : -3.35916768723201E+01 psp_core : -1.04427474204814E+00 local_psp : -6.86542708800254E+00 non_local_psp : 9.97055414376207E+00 total_energy : -2.95918085741445E+01 total_energy_eV : -8.05234062222685E+02 band_energy : 3.56380564414297E+00 ... ===> 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 -0.000000000000 4 -0.000000000000 0.000000000000 0.000000000000 5 -0.000000000000 0.000000000000 -0.000000000000 6 0.000000000000 -0.000000000000 0.000000000000 7 -0.000000000000 -0.000000000000 0.000000000000 8 0.000000000000 0.000000000000 -0.000000000000 nonlocal contribution to red. grads 1 0.000000000000 0.000000000000 0.000000000000 2 0.175569151772 -0.166144334116 0.108732459308 3 0.000000000000 0.000000000000 0.000000000000 4 0.175569151772 0.166144334116 -0.108732459308 5 0.000000000000 0.000000000000 0.000000000000 6 -0.175569151772 -0.166144334116 -0.108732459308 7 0.000000000000 0.000000000000 0.000000000000 8 -0.175569151772 0.166144334116 0.108732459308 local psp contribution to red. grads 1 0.000000000000 0.000000000000 0.000000000000 2 -0.260462335676 0.348778764363 -0.129764204584 3 -0.000000000000 0.000000000000 0.000000000000 4 -0.260462335676 -0.348778764363 0.129764204584 5 -0.000000000000 -0.000000000000 0.000000000000 6 0.260462335676 0.348778764363 0.129764204584 7 0.000000000000 0.000000000000 -0.000000000000 8 0.260462335676 -0.348778764363 -0.129764204584 residual contribution to red. grads 1 0.000000000000 -0.000000000000 0.000000000000 2 0.054109980568 -0.110057880734 0.011188741509 3 0.000000000000 -0.000000000000 -0.000000000000 4 0.054109980568 0.110057880734 -0.011188741509 5 0.000000000000 -0.000000000000 0.000000000000 6 -0.054109980568 -0.110057880734 -0.011188741509 7 -0.000000000000 0.000000000000 -0.000000000000 8 -0.054109980568 0.110057880734 0.011188741509 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 6.88781108E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 6.96712416E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 6.32125938E-04 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -1.9787E+01 GPa] - sigma(1 1)= 2.02646364E+01 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 2.04979835E+01 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 1.85977841E+01 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: 8, nkpt: 4, mband: 16, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, } cutoff_energies: {ecut: 1.0, pawecutdg: -1.0, } electrons: {nelect: 3.20000000E+01, charge: 0.00000000E+00, occopt: 0.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 10.2631100 0.0000000 0.0000000 G(1)= 0.0974364 0.0000000 0.0000000 R(2)= 0.0000000 10.2631100 0.0000000 G(2)= 0.0000000 0.0974364 0.0000000 R(3)= 0.0000000 0.0000000 10.2631100 G(3)= 0.0000000 0.0000000 0.0974364 Unit cell volume ucvol= 1.0810280E+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= 10 10 10 ecut(hartree)= 1.000 => boxcut(ratio)= 2.16449 -------------------------------------------------------------------------------- P newkpt: treating 16 bands with npw= 54 for ikpt= 1 by node 0 P newkpt: treating 16 bands with npw= 54 for ikpt= 2 by node 0 P newkpt: treating 16 bands with npw= 54 for ikpt= 3 by node 0 P newkpt: treating 16 bands with npw= 54 for ikpt= 4 by node 0 _setup2: Arith. and geom. avg. npw (full set) are 54.000 54.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 2, } solver: {iscf: 7, nstep: 1, nline: 1, wfoptalg: 0, } tolerances: {tolwfr: 1.00E-13, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -29.591808574144 -2.959E+01 6.830E-03 1.146E+00 prteigrs : about to open file t90o_DS2_EIG Fermi (or HOMO) energy (hartree) = 0.35686 Average Vxc (hartree)= -0.34930 Eigenvalues (hartree) for nkpt= 4 k points: kpt# 1, nband= 16, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.13487 -0.05823 -0.05823 -0.05819 0.04693 0.04695 0.04699 0.14163 0.15408 0.15415 0.15424 0.21192 0.21284 0.22227 0.34943 0.35686 kpt# 2, nband= 16, wtk= 0.25000, kpt= -0.2500 0.2500 0.2500 (reduced coord) -0.13490 -0.05823 -0.05821 -0.05818 0.04694 0.04695 0.04707 0.14161 0.15411 0.15418 0.15426 0.21183 0.21229 0.21629 0.34998 0.35638 kpt# 3, nband= 16, wtk= 0.25000, kpt= 0.2500 -0.2500 0.2500 (reduced coord) -0.13491 -0.05823 -0.05822 -0.05819 0.04694 0.04695 0.04699 0.14166 0.15409 0.15415 0.15427 0.21181 0.21310 0.21699 0.33935 0.35651 kpt# 4, nband= 16, wtk= 0.25000, kpt= 0.2500 0.2500 -0.2500 (reduced coord) -0.13488 -0.05824 -0.05821 -0.05820 0.04692 0.04693 0.04699 0.14153 0.15410 0.15413 0.15425 0.21181 0.21216 0.22294 0.34755 0.35344 Fermi (or HOMO) energy (eV) = 9.71061 Average Vxc (eV)= -9.50505 Eigenvalues ( eV ) for nkpt= 4 k points: kpt# 1, nband= 16, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -3.66993 -1.58464 -1.58441 -1.58344 1.27700 1.27756 1.27856 3.85391 4.19276 4.19452 4.19700 5.76672 5.79176 6.04827 9.50859 9.71061 kpt# 2, nband= 16, wtk= 0.25000, kpt= -0.2500 0.2500 0.2500 (reduced coord) -3.67095 -1.58464 -1.58405 -1.58304 1.27719 1.27747 1.28092 3.85349 4.19358 4.19548 4.19772 5.76430 5.77663 5.88555 9.52352 9.69770 kpt# 3, nband= 16, wtk= 0.25000, kpt= 0.2500 -0.2500 0.2500 (reduced coord) -3.67104 -1.58457 -1.58438 -1.58344 1.27733 1.27759 1.27860 3.85484 4.19306 4.19463 4.19782 5.76362 5.79885 5.90468 9.23429 9.70122 kpt# 4, nband= 16, wtk= 0.25000, kpt= 0.2500 0.2500 -0.2500 (reduced coord) -3.67037 -1.58487 -1.58408 -1.58381 1.27674 1.27713 1.27855 3.85129 4.19323 4.19403 4.19735 5.76358 5.77305 6.06652 9.45729 9.61771 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 6.88781108E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 6.96712416E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 6.32125938E-04 sigma(2 1)= 0.00000000E+00 scprqt: WARNING - nstep= 1 was not enough SCF cycles to converge; maximum residual= 6.830E-03 exceeds tolwfr= 1.000E-13 --- !ResultsGS iteration_state: {dtset: 2, } comment : Summary of ground state results lattice_vectors: - [ 10.2631100, 0.0000000, 0.0000000, ] - [ 0.0000000, 10.2631100, 0.0000000, ] - [ 0.0000000, 0.0000000, 10.2631100, ] lattice_lengths: [ 10.26311, 10.26311, 10.26311, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0810280E+03 convergence: {deltae: -2.959E+01, res2: 1.146E+00, residm: 6.830E-03, diffor: null, } etotal : -2.95918086E+01 entropy : 0.00000000E+00 fermie : 3.56858240E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 6.88781108E-04, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 6.96712416E-04, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 6.32125938E-04, ] pressure_GPa: -1.9787E+01 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Si] - [ 2.5000E-01, 2.5000E-01, 2.5000E-01, Si] - [ 0.0000E+00, 5.0000E-01, 5.0000E-01, Si] - [ 5.0000E-01, 0.0000E+00, 5.0000E-01, Si] - [ 5.0000E-01, 5.0000E-01, 0.0000E+00, Si] - [ 2.5000E-01, 7.5000E-01, 7.5000E-01, Si] - [ 7.5000E-01, 2.5000E-01, 7.5000E-01, Si] - [ 7.5000E-01, 7.5000E-01, 2.5000E-01, Si] cartesian_forces: # hartree/bohr - [ -0.00000000E+00, -2.16840434E-19, -2.71050543E-20, ] - [ 2.99940304E-03, -7.07159424E-03, 9.59066381E-04, ] - [ -0.00000000E+00, -2.16840434E-19, -2.71050543E-20, ] - [ -0.00000000E+00, -2.16840434E-19, -2.71050543E-20, ] - [ -0.00000000E+00, -2.16840434E-19, -2.71050543E-20, ] - [ 2.99940304E-03, 7.07159424E-03, -9.59066381E-04, ] - [ -2.99940304E-03, -7.07159424E-03, -9.59066381E-04, ] - [ -2.99940304E-03, 7.07159424E-03, 9.59066381E-04, ] force_length_stats: {min: 2.18527934E-19, max: 7.74103817E-03, mean: 3.87051909E-03, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.22908698 2 2.00000 1.43177276 3 2.00000 1.23261787 4 2.00000 1.19653333 5 2.00000 1.23810897 6 2.00000 1.43177276 7 2.00000 1.43177276 8 2.00000 1.43177276 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 20.319E-04; max= 68.302E-04 0.2500 0.2500 0.2500 1 6.83018E-03 kpt; spin; max resid(k); each band: 2.33E-03 1.37E-03 1.72E-03 2.28E-03 1.44E-03 1.71E-03 1.95E-03 3.61E-03 8.98E-04 1.39E-03 1.93E-03 1.36E-03 1.55E-03 6.83E-03 1.46E-03 1.14E-03 -0.2500 0.2500 0.2500 1 5.36026E-03 kpt; spin; max resid(k); each band: 2.20E-03 1.18E-03 1.56E-03 1.93E-03 1.40E-03 1.84E-03 2.75E-03 4.00E-03 1.04E-03 1.41E-03 1.97E-03 1.15E-03 1.56E-03 5.36E-03 1.48E-03 1.10E-03 0.2500 -0.2500 0.2500 1 6.27748E-03 kpt; spin; max resid(k); each band: 2.27E-03 1.35E-03 1.55E-03 2.03E-03 1.40E-03 1.82E-03 2.25E-03 3.92E-03 1.09E-03 1.44E-03 1.55E-03 1.59E-03 1.89E-03 6.28E-03 1.62E-03 1.09E-03 0.2500 0.2500 -0.2500 1 6.43689E-03 kpt; spin; max resid(k); each band: 2.47E-03 1.21E-03 1.55E-03 2.17E-03 1.30E-03 1.62E-03 1.78E-03 3.63E-03 1.18E-03 1.38E-03 1.45E-03 1.26E-03 1.74E-03 6.44E-03 1.50E-03 1.35E-03 reduced coordinates (array xred) for 8 atoms 0.000000000000 0.000000000000 0.000000000000 0.250000000000 0.250000000000 0.250000000000 0.000000000000 0.500000000000 0.500000000000 0.500000000000 0.000000000000 0.500000000000 0.500000000000 0.500000000000 0.000000000000 0.250000000000 0.750000000000 0.750000000000 0.750000000000 0.250000000000 0.750000000000 0.750000000000 0.750000000000 0.250000000000 rms dE/dt= 3.2434E-02; max dE/dt= 7.2577E-02; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 2 -0.030783203337 0.072576549513 -0.009843003767 3 0.000000000000 0.000000000000 0.000000000000 4 0.000000000000 0.000000000000 0.000000000000 5 0.000000000000 0.000000000000 0.000000000000 6 -0.030783203337 -0.072576549513 0.009843003767 7 0.030783203337 0.072576549513 0.009843003767 8 0.030783203337 -0.072576549513 -0.009843003767 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 2 1.35775097531303 1.35775097531303 1.35775097531303 3 0.00000000000000 2.71550195062606 2.71550195062606 4 2.71550195062606 0.00000000000000 2.71550195062606 5 2.71550195062606 2.71550195062606 0.00000000000000 6 1.35775097531303 4.07325292593909 4.07325292593909 7 4.07325292593909 1.35775097531303 4.07325292593909 8 4.07325292593909 4.07325292593909 1.35775097531303 cartesian forces (hartree/bohr) at end: 1 -0.00000000000000 -0.00000000000000 -0.00000000000000 2 0.00299940304032 -0.00707159423533 0.00095906638112 3 -0.00000000000000 -0.00000000000000 -0.00000000000000 4 -0.00000000000000 -0.00000000000000 -0.00000000000000 5 -0.00000000000000 -0.00000000000000 -0.00000000000000 6 0.00299940304032 0.00707159423533 -0.00095906638112 7 -0.00299940304032 -0.00707159423533 -0.00095906638112 8 -0.00299940304032 0.00707159423533 0.00095906638112 frms,max,avg= 3.1602656E-03 7.0715942E-03 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 0.15423549267847 -0.36363596563877 0.04931717205553 3 -0.00000000000000 -0.00000000000000 -0.00000000000000 4 -0.00000000000000 -0.00000000000000 -0.00000000000000 5 -0.00000000000000 -0.00000000000000 -0.00000000000000 6 0.15423549267847 0.36363596563877 -0.04931717205553 7 -0.15423549267847 -0.36363596563877 -0.04931717205553 8 -0.15423549267847 0.36363596563877 0.04931717205553 frms,max,avg= 1.6250738E-01 3.6363597E-01 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.263110000000 10.263110000000 10.263110000000 bohr = 5.431003901252 5.431003901252 5.431003901252 angstroms prteigrs : about to open file t90o_DS2_EIG Fermi (or HOMO) energy (hartree) = 0.35686 Average Vxc (hartree)= -0.34930 Eigenvalues (hartree) for nkpt= 4 k points: kpt# 1, nband= 16, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.13487 -0.05823 -0.05823 -0.05819 0.04693 0.04695 0.04699 0.14163 0.15408 0.15415 0.15424 0.21192 0.21284 0.22227 0.34943 0.35686 kpt# 2, nband= 16, wtk= 0.25000, kpt= -0.2500 0.2500 0.2500 (reduced coord) -0.13490 -0.05823 -0.05821 -0.05818 0.04694 0.04695 0.04707 0.14161 0.15411 0.15418 0.15426 0.21183 0.21229 0.21629 0.34998 0.35638 kpt# 3, nband= 16, wtk= 0.25000, kpt= 0.2500 -0.2500 0.2500 (reduced coord) -0.13491 -0.05823 -0.05822 -0.05819 0.04694 0.04695 0.04699 0.14166 0.15409 0.15415 0.15427 0.21181 0.21310 0.21699 0.33935 0.35651 kpt# 4, nband= 16, wtk= 0.25000, kpt= 0.2500 0.2500 -0.2500 (reduced coord) -0.13488 -0.05824 -0.05821 -0.05820 0.04692 0.04693 0.04699 0.14153 0.15410 0.15413 0.15425 0.21181 0.21216 0.22294 0.34755 0.35344 Fermi (or HOMO) energy (eV) = 9.71061 Average Vxc (eV)= -9.50505 Eigenvalues ( eV ) for nkpt= 4 k points: kpt# 1, nband= 16, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -3.66993 -1.58464 -1.58441 -1.58344 1.27700 1.27756 1.27856 3.85391 4.19276 4.19452 4.19700 5.76672 5.79176 6.04827 9.50859 9.71061 kpt# 2, nband= 16, wtk= 0.25000, kpt= -0.2500 0.2500 0.2500 (reduced coord) -3.67095 -1.58464 -1.58405 -1.58304 1.27719 1.27747 1.28092 3.85349 4.19358 4.19548 4.19772 5.76430 5.77663 5.88555 9.52352 9.69770 kpt# 3, nband= 16, wtk= 0.25000, kpt= 0.2500 -0.2500 0.2500 (reduced coord) -3.67104 -1.58457 -1.58438 -1.58344 1.27733 1.27759 1.27860 3.85484 4.19306 4.19463 4.19782 5.76362 5.79885 5.90468 9.23429 9.70122 kpt# 4, nband= 16, wtk= 0.25000, kpt= 0.2500 0.2500 -0.2500 (reduced coord) -3.67037 -1.58487 -1.58408 -1.58381 1.27674 1.27713 1.27855 3.85129 4.19323 4.19403 4.19735 5.76358 5.77305 6.06652 9.45729 9.61771 Total charge density [el/Bohr^3] ) Maximum= 5.0209E-02 at reduced coord. 0.1000 0.9000 0.9000 )Next maximum= 5.0209E-02 at reduced coord. 0.9000 0.1000 0.9000 ) Minimum= 6.0674E-03 at reduced coord. 0.0000 0.5000 0.0000 )Next minimum= 6.9241E-03 at reduced coord. 0.5000 0.5000 0.5000 Integrated= 3.2000E+01 --- !EnergyTerms iteration_state : {dtset: 2, } comment : Components of total free energy in Hartree kinetic : 1.01920490110579E+01 hartree : 7.47375712443594E-01 xc : -9.00040873903722E+00 Ewald energy : -3.35916768723201E+01 psp_core : -1.04427474204814E+00 local_psp : -6.86542708800253E+00 non_local_psp : 9.97055414376207E+00 total_energy : -2.95918085741445E+01 total_energy_eV : -8.05234062222685E+02 band_energy : 3.56380564414297E+00 ... ===> 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 -0.000000000000 4 -0.000000000000 0.000000000000 -0.000000000000 5 -0.000000000000 -0.000000000000 0.000000000000 6 0.000000000000 -0.000000000000 -0.000000000000 7 -0.000000000000 0.000000000000 -0.000000000000 8 -0.000000000000 -0.000000000000 0.000000000000 nonlocal contribution to red. grads 1 0.000000000000 0.000000000000 0.000000000000 2 0.175569151772 -0.166144334116 0.108732459308 3 0.000000000000 0.000000000000 0.000000000000 4 0.000000000000 0.000000000000 0.000000000000 5 0.000000000000 0.000000000000 0.000000000000 6 0.175569151772 0.166144334116 -0.108732459308 7 -0.175569151772 -0.166144334116 -0.108732459308 8 -0.175569151772 0.166144334116 0.108732459308 local psp contribution to red. grads 1 -0.000000000000 -0.000000000000 -0.000000000000 2 -0.260462335676 0.348778764363 -0.129764204584 3 -0.000000000000 0.000000000000 0.000000000000 4 -0.000000000000 -0.000000000000 -0.000000000000 5 0.000000000000 0.000000000000 -0.000000000000 6 -0.260462335676 -0.348778764363 0.129764204584 7 0.260462335676 0.348778764363 0.129764204584 8 0.260462335676 -0.348778764363 -0.129764204584 residual contribution to red. grads 1 0.000000000000 -0.000000000000 0.000000000000 2 0.054109980568 -0.110057880734 0.011188741509 3 0.000000000000 -0.000000000000 -0.000000000000 4 0.000000000000 -0.000000000000 0.000000000000 5 -0.000000000000 0.000000000000 -0.000000000000 6 0.054109980568 0.110057880734 -0.011188741509 7 -0.054109980568 -0.110057880734 -0.011188741509 8 -0.054109980568 0.110057880734 0.011188741509 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 6.88781108E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 6.96712416E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 6.32125938E-04 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -1.9787E+01 GPa] - sigma(1 1)= 2.02646364E+01 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 2.04979835E+01 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 1.85977841E+01 sigma(2 1)= 0.00000000E+00 == END DATASET(S) ============================================================== ================================================================================ -outvars: echo values of variables after computation -------- acell 1.0263110000E+01 1.0263110000E+01 1.0263110000E+01 Bohr amu 2.80855000E+01 diemac 1.20000000E+01 ecut 1.00000000E+00 Hartree enunit 2 etotal1 -2.9591808574E+01 etotal2 -2.9591808574E+01 fcart1 -0.0000000000E+00 1.0842021725E-19 -0.0000000000E+00 2.9994030403E-03 -7.0715942353E-03 9.5906638112E-04 -0.0000000000E+00 1.0842021725E-19 -0.0000000000E+00 2.9994030403E-03 7.0715942353E-03 -9.5906638112E-04 -0.0000000000E+00 1.0842021725E-19 -0.0000000000E+00 -2.9994030403E-03 -7.0715942353E-03 -9.5906638112E-04 -0.0000000000E+00 1.0842021725E-19 -0.0000000000E+00 -2.9994030403E-03 7.0715942353E-03 9.5906638112E-04 fcart2 -0.0000000000E+00 -2.1684043450E-19 -2.7105054312E-20 2.9994030403E-03 -7.0715942353E-03 9.5906638112E-04 -0.0000000000E+00 -2.1684043450E-19 -2.7105054312E-20 -0.0000000000E+00 -2.1684043450E-19 -2.7105054312E-20 -0.0000000000E+00 -2.1684043450E-19 -2.7105054312E-20 2.9994030403E-03 7.0715942353E-03 -9.5906638112E-04 -2.9994030403E-03 -7.0715942353E-03 -9.5906638112E-04 -2.9994030403E-03 7.0715942353E-03 9.5906638112E-04 - fftalg 312 intxc 1 jdtset 1 2 kpt 1.00000000E+00 1.00000000E+00 1.00000000E+00 -1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 -1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 -1.00000000E+00 kptnrm 4.00000000E+00 kptopt 0 P mkmem 4 natom 8 nband 16 ndtset 2 ngfft 10 10 10 nkpt 4 nline 1 nstep 1 nsym 4 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 occopt 0 ortalg 4 prtvol 10 spgroup 16 strten1 6.8878110756E-04 6.9671241596E-04 6.3212593845E-04 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten2 6.8878110756E-04 6.9671241596E-04 6.3212593845E-04 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 tolwfr 1.00000000E-13 typat 1 1 1 1 1 1 1 1 wtk 0.25000 0.25000 0.25000 0.25000 xangst1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.3577509753E+00 1.3577509753E+00 1.3577509753E+00 0.0000000000E+00 2.7155019506E+00 2.7155019506E+00 1.3577509753E+00 4.0732529259E+00 4.0732529259E+00 2.7155019506E+00 0.0000000000E+00 2.7155019506E+00 4.0732529259E+00 1.3577509753E+00 4.0732529259E+00 2.7155019506E+00 2.7155019506E+00 0.0000000000E+00 4.0732529259E+00 4.0732529259E+00 1.3577509753E+00 xangst2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.3577509753E+00 1.3577509753E+00 1.3577509753E+00 0.0000000000E+00 2.7155019506E+00 2.7155019506E+00 2.7155019506E+00 0.0000000000E+00 2.7155019506E+00 2.7155019506E+00 2.7155019506E+00 0.0000000000E+00 1.3577509753E+00 4.0732529259E+00 4.0732529259E+00 4.0732529259E+00 1.3577509753E+00 4.0732529259E+00 4.0732529259E+00 4.0732529259E+00 1.3577509753E+00 xcart1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.5657775000E+00 2.5657775000E+00 2.5657775000E+00 0.0000000000E+00 5.1315550000E+00 5.1315550000E+00 2.5657775000E+00 7.6973325000E+00 7.6973325000E+00 5.1315550000E+00 0.0000000000E+00 5.1315550000E+00 7.6973325000E+00 2.5657775000E+00 7.6973325000E+00 5.1315550000E+00 5.1315550000E+00 0.0000000000E+00 7.6973325000E+00 7.6973325000E+00 2.5657775000E+00 xcart2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.5657775000E+00 2.5657775000E+00 2.5657775000E+00 0.0000000000E+00 5.1315550000E+00 5.1315550000E+00 5.1315550000E+00 0.0000000000E+00 5.1315550000E+00 5.1315550000E+00 5.1315550000E+00 0.0000000000E+00 2.5657775000E+00 7.6973325000E+00 7.6973325000E+00 7.6973325000E+00 2.5657775000E+00 7.6973325000E+00 7.6973325000E+00 7.6973325000E+00 2.5657775000E+00 xred1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.5000000000E-01 2.5000000000E-01 2.5000000000E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 2.5000000000E-01 7.5000000000E-01 7.5000000000E-01 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 7.5000000000E-01 2.5000000000E-01 7.5000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 7.5000000000E-01 7.5000000000E-01 2.5000000000E-01 xred2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.5000000000E-01 2.5000000000E-01 2.5000000000E-01 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 2.5000000000E-01 7.5000000000E-01 7.5000000000E-01 7.5000000000E-01 2.5000000000E-01 7.5000000000E-01 7.5000000000E-01 7.5000000000E-01 2.5000000000E-01 znucl 14.00000 ================================================================================ 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= 1.0 wall= 1.1 ================================================================================ Calculation completed. .Delivered 4 WARNINGs and 12 COMMENTs to log file. +Overall time at end (sec) : cpu= 1.0 wall= 1.1