.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_t91/t91.abi - output file -> t91.abo - root for input files -> t91i - root for output files -> t91o DATASET 1 : space group Pm m 2 (# 25); 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 = 4 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 4 n1xccc = 0 ntypat = 1 occopt = 1 xclevel = 1 - mband = 8 mffmem = 1 mkmem = 4 mpw = 54 nfft = 1000 nkpt = 4 ================================================================================ P This job should need less than 0.864 Mbytes of memory. P Max. in main chain + nonlop.f + opernl.f P 15 blocks of mpw integer numbers, for 0.003 Mbytes. P 87 blocks of mpw real(dp) numbers, for 0.036 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 0.309 Mbytes. P With residue estimated to be 0.249 Mbytes. P P Comparison of the memory needs of different chains P Main chain + fourwf.f 0.834 Mbytes. P Main chain + nonlop.f + opernl.f 0.864 Mbytes. P XC chain 0.774 Mbytes. P mkrho chain 0.748 Mbytes. P fourdp chain 0.747 Mbytes. - parallel k-point chain 0.726 Mbytes. P newvtr chain 0.741 Mbytes. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.028 Mbytes ; DEN or POT disk file : 0.010 Mbytes. ================================================================================ DATASET 2 : space group Pm m 2 (# 25); 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 = 4 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 4 n1xccc = 0 ntypat = 1 occopt = 1 xclevel = 1 - mband = 8 mffmem = 1 mkmem = 4 mpw = 54 nfft = 1000 nkpt = 4 ================================================================================ P This job should need less than 0.864 Mbytes of memory. P Max. in main chain + nonlop.f + opernl.f P 15 blocks of mpw integer numbers, for 0.003 Mbytes. P 87 blocks of mpw real(dp) numbers, for 0.036 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 0.309 Mbytes. P With residue estimated to be 0.249 Mbytes. P P Comparison of the memory needs of different chains P Main chain + fourwf.f 0.834 Mbytes. P Main chain + nonlop.f + opernl.f 0.864 Mbytes. P XC chain 0.774 Mbytes. P mkrho chain 0.748 Mbytes. P fourdp chain 0.747 Mbytes. - parallel k-point chain 0.726 Mbytes. P newvtr chain 0.741 Mbytes. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.028 Mbytes ; DEN or POT disk file : 0.010 Mbytes. ================================================================================ DATASET 3 : space group Pm m 2 (# 25); Bravais oP (primitive ortho.) ================================================================================ Values of the parameters that define the memory need for DATASET 3. intxc = 1 ionmov = 0 iscf = 7 lmnmax = 3 lnmax = 3 mgfft = 10 mpssoang = 2 mqgrid = 3001 natom = 4 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 4 n1xccc = 0 ntypat = 1 occopt = 1 xclevel = 1 - mband = 8 mffmem = 1 mkmem = 4 mpw = 54 nfft = 1000 nkpt = 4 ================================================================================ P This job should need less than 0.864 Mbytes of memory. P Max. in main chain + nonlop.f + opernl.f P 15 blocks of mpw integer numbers, for 0.003 Mbytes. P 87 blocks of mpw real(dp) numbers, for 0.036 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 0.309 Mbytes. P With residue estimated to be 0.249 Mbytes. P P Comparison of the memory needs of different chains P Main chain + fourwf.f 0.834 Mbytes. P Main chain + nonlop.f + opernl.f 0.864 Mbytes. P XC chain 0.774 Mbytes. P mkrho chain 0.748 Mbytes. P fourdp chain 0.747 Mbytes. - parallel k-point chain 0.726 Mbytes. P newvtr chain 0.741 Mbytes. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.028 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 3 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 4 nband 8 ndtset 3 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 prtvol 10 spgroup 25 symrel1 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 symrel2 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 symrel3 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 wtk 0.25000 0.25000 0.25000 0.25000 xangst1 5.4310039013E-01 1.0862007803E+00 1.6293011704E+00 4.8879035111E+00 1.0862007803E+00 1.6293011704E+00 5.4310039013E-01 4.3448031210E+00 1.6293011704E+00 4.8879035111E+00 4.3448031210E+00 1.6293011704E+00 xangst2 5.4310039013E-01 1.0862007803E+00 1.6293011704E+00 4.8879035111E+00 4.3448031210E+00 1.6293011704E+00 5.4310039013E-01 4.3448031210E+00 1.6293011704E+00 4.8879035111E+00 1.0862007803E+00 1.6293011704E+00 xangst3 5.4310039013E-01 1.0862007803E+00 1.6293011704E+00 4.8879035111E+00 1.0862007803E+00 1.6293011704E+00 5.4310039013E-01 4.3448031210E+00 1.6293011704E+00 4.8879035111E+00 4.3448031210E+00 1.6293011704E+00 xcart1 1.0263110000E+00 2.0526220000E+00 3.0789330000E+00 9.2367990000E+00 2.0526220000E+00 3.0789330000E+00 1.0263110000E+00 8.2104880000E+00 3.0789330000E+00 9.2367990000E+00 8.2104880000E+00 3.0789330000E+00 xcart2 1.0263110000E+00 2.0526220000E+00 3.0789330000E+00 9.2367990000E+00 8.2104880000E+00 3.0789330000E+00 1.0263110000E+00 8.2104880000E+00 3.0789330000E+00 9.2367990000E+00 2.0526220000E+00 3.0789330000E+00 xcart3 1.0263110000E+00 2.0526220000E+00 3.0789330000E+00 9.2367990000E+00 2.0526220000E+00 3.0789330000E+00 1.0263110000E+00 8.2104880000E+00 3.0789330000E+00 9.2367990000E+00 8.2104880000E+00 3.0789330000E+00 xred1 1.0000000000E-01 2.0000000000E-01 3.0000000000E-01 9.0000000000E-01 2.0000000000E-01 3.0000000000E-01 1.0000000000E-01 8.0000000000E-01 3.0000000000E-01 9.0000000000E-01 8.0000000000E-01 3.0000000000E-01 xred2 1.0000000000E-01 2.0000000000E-01 3.0000000000E-01 9.0000000000E-01 8.0000000000E-01 3.0000000000E-01 1.0000000000E-01 8.0000000000E-01 3.0000000000E-01 9.0000000000E-01 2.0000000000E-01 3.0000000000E-01 xred3 1.0000000000E-01 2.0000000000E-01 3.0000000000E-01 9.0000000000E-01 2.0000000000E-01 3.0000000000E-01 1.0000000000E-01 8.0000000000E-01 3.0000000000E-01 9.0000000000E-01 8.0000000000E-01 3.0000000000E-01 znucl 14.00000 ================================================================================ chkinp: Checking input parameters for consistency, jdtset= 1. chkinp: Checking input parameters for consistency, jdtset= 2. chkinp: Checking input parameters for consistency, jdtset= 3. ================================================================================ == DATASET 1 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 1, } dimensions: {natom: 4, nkpt: 4, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, } cutoff_energies: {ecut: 1.0, pawecutdg: -1.0, } electrons: {nelect: 1.60000000E+01, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... Exchange-correlation functional for the present dataset will be: LDA: 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 -2.82222564E+02 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- P newkpt: treating 8 bands with npw= 54 for ikpt= 1 by node 0 P newkpt: treating 8 bands with npw= 54 for ikpt= 2 by node 0 P newkpt: treating 8 bands with npw= 54 for ikpt= 3 by node 0 P newkpt: treating 8 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 -9.8982835280428 -9.898E+00 5.316E-02 1.220E+01 prteigrs : about to open file t91o_DS1_EIG Fermi (or HOMO) energy (hartree) = 0.17236 Average Vxc (hartree)= -0.25273 Eigenvalues (hartree) for nkpt= 4 k points: kpt# 1, nband= 8, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.57784 -0.35394 -0.18297 -0.16849 -0.13857 -0.01497 0.01878 0.16327 kpt# 2, nband= 8, wtk= 0.25000, kpt= -0.2500 0.2500 0.2500 (reduced coord) -0.58108 -0.35453 -0.18163 -0.17199 -0.14308 -0.01356 0.00953 0.17236 kpt# 3, nband= 8, wtk= 0.25000, kpt= 0.2500 -0.2500 0.2500 (reduced coord) -0.58077 -0.35483 -0.18362 -0.16375 -0.14306 -0.01776 0.01684 0.16604 kpt# 4, nband= 8, wtk= 0.25000, kpt= 0.2500 0.2500 -0.2500 (reduced coord) -0.58105 -0.35111 -0.18459 -0.15031 -0.12412 -0.01561 0.03488 0.16660 Fermi (or HOMO) energy (eV) = 4.69023 Average Vxc (eV)= -6.87717 Eigenvalues ( eV ) for nkpt= 4 k points: kpt# 1, nband= 8, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -15.72393 -9.63127 -4.97882 -4.58477 -3.77073 -0.40723 0.51114 4.44288 kpt# 2, nband= 8, wtk= 0.25000, kpt= -0.2500 0.2500 0.2500 (reduced coord) -15.81188 -9.64716 -4.94232 -4.68004 -3.89331 -0.36903 0.25929 4.69023 kpt# 3, nband= 8, wtk= 0.25000, kpt= 0.2500 -0.2500 0.2500 (reduced coord) -15.80368 -9.65546 -4.99659 -4.45597 -3.89294 -0.48317 0.45820 4.51818 kpt# 4, nband= 8, wtk= 0.25000, kpt= 0.2500 0.2500 -0.2500 (reduced coord) -15.81115 -9.55427 -5.02305 -4.09007 -3.37749 -0.42478 0.94924 4.53334 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -9.01906660E-03 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -6.47997940E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 3.97221158E-03 sigma(2 1)= 0.00000000E+00 scprqt: WARNING - nstep= 1 was not enough SCF cycles to converge; maximum residual= 5.316E-02 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: -9.898E+00, res2: 1.220E+01, residm: 5.316E-02, diffor: null, } etotal : -9.89828353E+00 entropy : 0.00000000E+00 fermie : 1.72362639E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -9.01906660E-03, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -6.47997940E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 3.97221158E-03, ] pressure_GPa: 5.0130E+01 xred : - [ 1.0000E-01, 2.0000E-01, 3.0000E-01, Si] - [ 9.0000E-01, 2.0000E-01, 3.0000E-01, Si] - [ 1.0000E-01, 8.0000E-01, 3.0000E-01, Si] - [ 9.0000E-01, 8.0000E-01, 3.0000E-01, Si] cartesian_forces: # hartree/bohr - [ 3.07424645E+00, 3.27116412E-01, 8.67361738E-19, ] - [ -3.07424645E+00, 3.27116412E-01, 8.67361738E-19, ] - [ 3.07424645E+00, -3.27116412E-01, -8.67361738E-19, ] - [ -3.07424645E+00, -3.27116412E-01, -8.67361738E-19, ] force_length_stats: {min: 3.09160095E+00, max: 3.09160095E+00, mean: 3.09160095E+00, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.46335847 2 2.00000 1.46335847 3 2.00000 1.46335847 4 2.00000 1.46335847 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 28.084E-03; max= 53.158E-03 0.2500 0.2500 0.2500 1 5.31577E-02 kpt; spin; max resid(k); each band: 4.03E-02 2.89E-02 2.57E-02 3.09E-02 5.32E-02 2.78E-02 3.42E-02 7.06E-03 -0.2500 0.2500 0.2500 1 3.87009E-02 kpt; spin; max resid(k); each band: 3.40E-02 2.70E-02 2.59E-02 2.93E-02 3.87E-02 2.33E-02 2.95E-02 9.63E-03 0.2500 -0.2500 0.2500 1 4.77542E-02 kpt; spin; max resid(k); each band: 3.92E-02 2.93E-02 2.24E-02 2.73E-02 4.78E-02 2.32E-02 2.66E-02 8.57E-03 0.2500 0.2500 -0.2500 1 3.84817E-02 kpt; spin; max resid(k); each band: 3.85E-02 3.57E-02 1.80E-02 2.55E-02 3.61E-02 2.44E-02 2.10E-02 9.89E-03 reduced coordinates (array xred) for 4 atoms 0.100000000000 0.200000000000 0.300000000000 0.900000000000 0.200000000000 0.300000000000 0.100000000000 0.800000000000 0.300000000000 0.900000000000 0.800000000000 0.300000000000 rms dE/dt= 1.8319E+01; max dE/dt= 3.1551E+01; dE/dt below (all hartree) 1 -31.551329529183 -3.357231722721 -0.063951521727 2 31.551329529183 -3.357231722721 -0.063951521727 3 -31.551329529183 3.357231722721 -0.063951521727 4 31.551329529183 3.357231722721 -0.063951521727 cartesian coordinates (angstrom) at end: 1 0.54310039012521 1.08620078025042 1.62930117037563 2 4.88790351112690 1.08620078025042 1.62930117037563 3 0.54310039012521 4.34480312100169 1.62930117037563 4 4.88790351112690 4.34480312100169 1.62930117037563 cartesian forces (hartree/bohr) at end: 1 3.07424645445510 0.32711641234684 0.00000000000000 2 -3.07424645445510 0.32711641234684 0.00000000000000 3 3.07424645445510 -0.32711641234684 -0.00000000000000 4 -3.07424645445510 -0.32711641234684 -0.00000000000000 frms,max,avg= 1.7849366E+00 3.0742465E+00 0.000E+00 0.000E+00 6.231E-03 h/b cartesian forces (eV/Angstrom) at end: 1 158.08409544946275 16.82100082691306 0.00000000000000 2 -158.08409544946275 16.82100082691306 0.00000000000000 3 158.08409544946278 -16.82100082691306 -0.00000000000000 4 -158.08409544946278 -16.82100082691306 -0.00000000000000 frms,max,avg= 9.1785125E+01 1.5808410E+02 0.000E+00 0.000E+00 3.204E-01 e/A length scales= 10.263110000000 10.263110000000 10.263110000000 bohr = 5.431003901252 5.431003901252 5.431003901252 angstroms prteigrs : about to open file t91o_DS1_EIG Fermi (or HOMO) energy (hartree) = 0.17236 Average Vxc (hartree)= -0.25273 Eigenvalues (hartree) for nkpt= 4 k points: kpt# 1, nband= 8, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.57784 -0.35394 -0.18297 -0.16849 -0.13857 -0.01497 0.01878 0.16327 kpt# 2, nband= 8, wtk= 0.25000, kpt= -0.2500 0.2500 0.2500 (reduced coord) -0.58108 -0.35453 -0.18163 -0.17199 -0.14308 -0.01356 0.00953 0.17236 kpt# 3, nband= 8, wtk= 0.25000, kpt= 0.2500 -0.2500 0.2500 (reduced coord) -0.58077 -0.35483 -0.18362 -0.16375 -0.14306 -0.01776 0.01684 0.16604 kpt# 4, nband= 8, wtk= 0.25000, kpt= 0.2500 0.2500 -0.2500 (reduced coord) -0.58105 -0.35111 -0.18459 -0.15031 -0.12412 -0.01561 0.03488 0.16660 Fermi (or HOMO) energy (eV) = 4.69023 Average Vxc (eV)= -6.87717 Eigenvalues ( eV ) for nkpt= 4 k points: kpt# 1, nband= 8, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -15.72393 -9.63127 -4.97882 -4.58477 -3.77073 -0.40723 0.51114 4.44288 kpt# 2, nband= 8, wtk= 0.25000, kpt= -0.2500 0.2500 0.2500 (reduced coord) -15.81188 -9.64716 -4.94232 -4.68004 -3.89331 -0.36903 0.25929 4.69023 kpt# 3, nband= 8, wtk= 0.25000, kpt= 0.2500 -0.2500 0.2500 (reduced coord) -15.80368 -9.65546 -4.99659 -4.45597 -3.89294 -0.48317 0.45820 4.51818 kpt# 4, nband= 8, wtk= 0.25000, kpt= 0.2500 0.2500 -0.2500 (reduced coord) -15.81115 -9.55427 -5.02305 -4.09007 -3.37749 -0.42478 0.94924 4.53334 Total charge density [el/Bohr^3] ) Maximum= 6.6110E-02 at reduced coord. 0.0000 0.0000 0.3000 )Next maximum= 6.3407E-02 at reduced coord. 0.0000 0.0000 0.2000 ) Minimum= 4.0294E-04 at reduced coord. 0.0000 0.0000 0.8000 )Next minimum= 5.8804E-04 at reduced coord. 0.0000 0.1000 0.8000 Integrated= 1.6000E+01 --- !EnergyTerms iteration_state : {dtset: 1, } comment : Components of total free energy in Hartree kinetic : 4.95602599119808E+00 hartree : 4.12142750549707E+00 xc : -4.29051535438301E+00 Ewald energy : -2.07584922171572E+00 psp_core : -2.61068685512035E-01 local_psp : -1.87472989623984E+01 non_local_psp : 6.39899519927123E+00 total_energy : -9.89828352804276E+00 total_energy_eV : -2.69345992636687E+02 band_energy : -2.49246072273595E+00 ... ===> extra information on forces <=== ewald contribution to reduced grads 1 -40.560274195640 -9.418181941810 -0.000000000000 2 40.560274195640 -9.418181941810 -0.000000000000 3 -40.560274195640 9.418181941810 0.000000000000 4 40.560274195640 9.418181941810 0.000000000000 nonlocal contribution to red. grads 1 -1.212620704265 -0.660674005533 0.057498644553 2 1.212620704265 -0.660674005533 0.057498644553 3 -1.212620704265 0.660674005533 0.057498644553 4 1.212620704265 0.660674005533 0.057498644553 local psp contribution to red. grads 1 9.178669251336 5.511290312600 -0.198387372052 2 -9.178669251336 5.511290312600 -0.198387372052 3 9.178669251336 -5.511290312600 -0.198387372052 4 -9.178669251336 -5.511290312600 -0.198387372052 residual contribution to red. grads 1 1.042896119386 1.210333912022 0.076937205772 2 -1.042896119386 1.210333912022 0.076937205772 3 1.042896119386 -1.210333912022 0.076937205772 4 -1.042896119386 -1.210333912022 0.076937205772 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -9.01906660E-03 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -6.47997940E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 3.97221158E-03 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 5.0130E+01 GPa] - sigma(1 1)= -2.65350056E+02 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -1.90647544E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 1.16866480E+02 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 2 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 2, } dimensions: {natom: 4, nkpt: 4, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, } cutoff_energies: {ecut: 1.0, pawecutdg: -1.0, } electrons: {nelect: 1.60000000E+01, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... Exchange-correlation functional for the present dataset will be: LDA: 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 8 bands with npw= 54 for ikpt= 1 by node 0 P newkpt: treating 8 bands with npw= 54 for ikpt= 2 by node 0 P newkpt: treating 8 bands with npw= 54 for ikpt= 3 by node 0 P newkpt: treating 8 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 -9.8982835280428 -9.898E+00 5.316E-02 1.220E+01 prteigrs : about to open file t91o_DS2_EIG Fermi (or HOMO) energy (hartree) = 0.17236 Average Vxc (hartree)= -0.25273 Eigenvalues (hartree) for nkpt= 4 k points: kpt# 1, nband= 8, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.57784 -0.35394 -0.18297 -0.16849 -0.13857 -0.01497 0.01878 0.16327 kpt# 2, nband= 8, wtk= 0.25000, kpt= -0.2500 0.2500 0.2500 (reduced coord) -0.58108 -0.35453 -0.18163 -0.17199 -0.14308 -0.01356 0.00953 0.17236 kpt# 3, nband= 8, wtk= 0.25000, kpt= 0.2500 -0.2500 0.2500 (reduced coord) -0.58077 -0.35483 -0.18362 -0.16375 -0.14306 -0.01776 0.01684 0.16604 kpt# 4, nband= 8, wtk= 0.25000, kpt= 0.2500 0.2500 -0.2500 (reduced coord) -0.58105 -0.35111 -0.18459 -0.15031 -0.12412 -0.01561 0.03488 0.16660 Fermi (or HOMO) energy (eV) = 4.69023 Average Vxc (eV)= -6.87717 Eigenvalues ( eV ) for nkpt= 4 k points: kpt# 1, nband= 8, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -15.72393 -9.63127 -4.97882 -4.58477 -3.77073 -0.40723 0.51114 4.44288 kpt# 2, nband= 8, wtk= 0.25000, kpt= -0.2500 0.2500 0.2500 (reduced coord) -15.81188 -9.64716 -4.94232 -4.68004 -3.89331 -0.36903 0.25929 4.69023 kpt# 3, nband= 8, wtk= 0.25000, kpt= 0.2500 -0.2500 0.2500 (reduced coord) -15.80368 -9.65546 -4.99659 -4.45597 -3.89294 -0.48317 0.45820 4.51818 kpt# 4, nband= 8, wtk= 0.25000, kpt= 0.2500 0.2500 -0.2500 (reduced coord) -15.81115 -9.55427 -5.02305 -4.09007 -3.37749 -0.42478 0.94924 4.53334 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -9.01906660E-03 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -6.47997940E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 3.97221158E-03 sigma(2 1)= 0.00000000E+00 scprqt: WARNING - nstep= 1 was not enough SCF cycles to converge; maximum residual= 5.316E-02 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: -9.898E+00, res2: 1.220E+01, residm: 5.316E-02, diffor: null, } etotal : -9.89828353E+00 entropy : 0.00000000E+00 fermie : 1.72362639E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -9.01906660E-03, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -6.47997940E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 3.97221158E-03, ] pressure_GPa: 5.0130E+01 xred : - [ 1.0000E-01, 2.0000E-01, 3.0000E-01, Si] - [ 9.0000E-01, 8.0000E-01, 3.0000E-01, Si] - [ 1.0000E-01, 8.0000E-01, 3.0000E-01, Si] - [ 9.0000E-01, 2.0000E-01, 3.0000E-01, Si] cartesian_forces: # hartree/bohr - [ 3.07424645E+00, 3.27116412E-01, 0.00000000E+00, ] - [ -3.07424645E+00, -3.27116412E-01, 0.00000000E+00, ] - [ 3.07424645E+00, -3.27116412E-01, 0.00000000E+00, ] - [ -3.07424645E+00, 3.27116412E-01, 0.00000000E+00, ] force_length_stats: {min: 3.09160095E+00, max: 3.09160095E+00, mean: 3.09160095E+00, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.46335847 2 2.00000 1.46335847 3 2.00000 1.46335847 4 2.00000 1.46335847 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 28.084E-03; max= 53.158E-03 0.2500 0.2500 0.2500 1 5.31577E-02 kpt; spin; max resid(k); each band: 4.03E-02 2.89E-02 2.57E-02 3.09E-02 5.32E-02 2.78E-02 3.42E-02 7.06E-03 -0.2500 0.2500 0.2500 1 3.87009E-02 kpt; spin; max resid(k); each band: 3.40E-02 2.70E-02 2.59E-02 2.93E-02 3.87E-02 2.33E-02 2.95E-02 9.63E-03 0.2500 -0.2500 0.2500 1 4.77542E-02 kpt; spin; max resid(k); each band: 3.92E-02 2.93E-02 2.24E-02 2.73E-02 4.78E-02 2.32E-02 2.66E-02 8.57E-03 0.2500 0.2500 -0.2500 1 3.84817E-02 kpt; spin; max resid(k); each band: 3.85E-02 3.57E-02 1.80E-02 2.55E-02 3.61E-02 2.44E-02 2.10E-02 9.89E-03 reduced coordinates (array xred) for 4 atoms 0.100000000000 0.200000000000 0.300000000000 0.900000000000 0.800000000000 0.300000000000 0.100000000000 0.800000000000 0.300000000000 0.900000000000 0.200000000000 0.300000000000 rms dE/dt= 1.8319E+01; max dE/dt= 3.1551E+01; dE/dt below (all hartree) 1 -31.551329529183 -3.357231722721 -0.063951521727 2 31.551329529183 3.357231722721 -0.063951521727 3 -31.551329529183 3.357231722721 -0.063951521727 4 31.551329529183 -3.357231722721 -0.063951521727 cartesian coordinates (angstrom) at end: 1 0.54310039012521 1.08620078025042 1.62930117037563 2 4.88790351112690 4.34480312100169 1.62930117037563 3 0.54310039012521 4.34480312100169 1.62930117037563 4 4.88790351112690 1.08620078025042 1.62930117037563 cartesian forces (hartree/bohr) at end: 1 3.07424645445510 0.32711641234684 0.00000000000000 2 -3.07424645445510 -0.32711641234684 0.00000000000000 3 3.07424645445510 -0.32711641234684 0.00000000000000 4 -3.07424645445510 0.32711641234684 0.00000000000000 frms,max,avg= 1.7849366E+00 3.0742465E+00 0.000E+00 0.000E+00 6.231E-03 h/b cartesian forces (eV/Angstrom) at end: 1 158.08409544946275 16.82100082691306 0.00000000000000 2 -158.08409544946275 -16.82100082691306 0.00000000000000 3 158.08409544946275 -16.82100082691306 0.00000000000000 4 -158.08409544946275 16.82100082691306 0.00000000000000 frms,max,avg= 9.1785125E+01 1.5808410E+02 0.000E+00 0.000E+00 3.204E-01 e/A length scales= 10.263110000000 10.263110000000 10.263110000000 bohr = 5.431003901252 5.431003901252 5.431003901252 angstroms prteigrs : about to open file t91o_DS2_EIG Fermi (or HOMO) energy (hartree) = 0.17236 Average Vxc (hartree)= -0.25273 Eigenvalues (hartree) for nkpt= 4 k points: kpt# 1, nband= 8, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.57784 -0.35394 -0.18297 -0.16849 -0.13857 -0.01497 0.01878 0.16327 kpt# 2, nband= 8, wtk= 0.25000, kpt= -0.2500 0.2500 0.2500 (reduced coord) -0.58108 -0.35453 -0.18163 -0.17199 -0.14308 -0.01356 0.00953 0.17236 kpt# 3, nband= 8, wtk= 0.25000, kpt= 0.2500 -0.2500 0.2500 (reduced coord) -0.58077 -0.35483 -0.18362 -0.16375 -0.14306 -0.01776 0.01684 0.16604 kpt# 4, nband= 8, wtk= 0.25000, kpt= 0.2500 0.2500 -0.2500 (reduced coord) -0.58105 -0.35111 -0.18459 -0.15031 -0.12412 -0.01561 0.03488 0.16660 Fermi (or HOMO) energy (eV) = 4.69023 Average Vxc (eV)= -6.87717 Eigenvalues ( eV ) for nkpt= 4 k points: kpt# 1, nband= 8, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -15.72393 -9.63127 -4.97882 -4.58477 -3.77073 -0.40723 0.51114 4.44288 kpt# 2, nband= 8, wtk= 0.25000, kpt= -0.2500 0.2500 0.2500 (reduced coord) -15.81188 -9.64716 -4.94232 -4.68004 -3.89331 -0.36903 0.25929 4.69023 kpt# 3, nband= 8, wtk= 0.25000, kpt= 0.2500 -0.2500 0.2500 (reduced coord) -15.80368 -9.65546 -4.99659 -4.45597 -3.89294 -0.48317 0.45820 4.51818 kpt# 4, nband= 8, wtk= 0.25000, kpt= 0.2500 0.2500 -0.2500 (reduced coord) -15.81115 -9.55427 -5.02305 -4.09007 -3.37749 -0.42478 0.94924 4.53334 Total charge density [el/Bohr^3] ) Maximum= 6.6110E-02 at reduced coord. 0.0000 0.0000 0.3000 )Next maximum= 6.3407E-02 at reduced coord. 0.0000 0.0000 0.2000 ) Minimum= 4.0294E-04 at reduced coord. 0.0000 0.0000 0.8000 )Next minimum= 5.8804E-04 at reduced coord. 0.0000 0.1000 0.8000 Integrated= 1.6000E+01 --- !EnergyTerms iteration_state : {dtset: 2, } comment : Components of total free energy in Hartree kinetic : 4.95602599119808E+00 hartree : 4.12142750549707E+00 xc : -4.29051535438301E+00 Ewald energy : -2.07584922171572E+00 psp_core : -2.61068685512035E-01 local_psp : -1.87472989623984E+01 non_local_psp : 6.39899519927123E+00 total_energy : -9.89828352804275E+00 total_energy_eV : -2.69345992636686E+02 band_energy : -2.49246072273595E+00 ... ===> extra information on forces <=== ewald contribution to reduced grads 1 -40.560274195640 -9.418181941810 -0.000000000000 2 40.560274195640 9.418181941810 0.000000000000 3 -40.560274195640 9.418181941810 0.000000000000 4 40.560274195640 -9.418181941810 -0.000000000000 nonlocal contribution to red. grads 1 -1.212620704265 -0.660674005533 0.057498644553 2 1.212620704265 0.660674005533 0.057498644553 3 -1.212620704265 0.660674005533 0.057498644553 4 1.212620704265 -0.660674005533 0.057498644553 local psp contribution to red. grads 1 9.178669251336 5.511290312600 -0.198387372052 2 -9.178669251336 -5.511290312600 -0.198387372052 3 9.178669251336 -5.511290312600 -0.198387372052 4 -9.178669251336 5.511290312600 -0.198387372052 residual contribution to red. grads 1 1.042896119386 1.210333912022 0.076937205772 2 -1.042896119386 -1.210333912022 0.076937205772 3 1.042896119386 -1.210333912022 0.076937205772 4 -1.042896119386 1.210333912022 0.076937205772 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -9.01906660E-03 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -6.47997940E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 3.97221158E-03 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 5.0130E+01 GPa] - sigma(1 1)= -2.65350056E+02 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -1.90647544E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 1.16866480E+02 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 3 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 3, } dimensions: {natom: 4, nkpt: 4, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, } cutoff_energies: {ecut: 1.0, pawecutdg: -1.0, } electrons: {nelect: 1.60000000E+01, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... Exchange-correlation functional for the present dataset will be: LDA: 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 8 bands with npw= 54 for ikpt= 1 by node 0 P newkpt: treating 8 bands with npw= 54 for ikpt= 2 by node 0 P newkpt: treating 8 bands with npw= 54 for ikpt= 3 by node 0 P newkpt: treating 8 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: 3, } solver: {iscf: 7, nstep: 1, nline: 1, wfoptalg: 0, } tolerances: {tolwfr: 1.00E-13, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -9.8982835280428 -9.898E+00 5.316E-02 1.220E+01 prteigrs : about to open file t91o_DS3_EIG Fermi (or HOMO) energy (hartree) = 0.17236 Average Vxc (hartree)= -0.25273 Eigenvalues (hartree) for nkpt= 4 k points: kpt# 1, nband= 8, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.57784 -0.35394 -0.18297 -0.16849 -0.13857 -0.01497 0.01878 0.16327 kpt# 2, nband= 8, wtk= 0.25000, kpt= -0.2500 0.2500 0.2500 (reduced coord) -0.58108 -0.35453 -0.18163 -0.17199 -0.14308 -0.01356 0.00953 0.17236 kpt# 3, nband= 8, wtk= 0.25000, kpt= 0.2500 -0.2500 0.2500 (reduced coord) -0.58077 -0.35483 -0.18362 -0.16375 -0.14306 -0.01776 0.01684 0.16604 kpt# 4, nband= 8, wtk= 0.25000, kpt= 0.2500 0.2500 -0.2500 (reduced coord) -0.58105 -0.35111 -0.18459 -0.15031 -0.12412 -0.01561 0.03488 0.16660 Fermi (or HOMO) energy (eV) = 4.69023 Average Vxc (eV)= -6.87717 Eigenvalues ( eV ) for nkpt= 4 k points: kpt# 1, nband= 8, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -15.72393 -9.63127 -4.97882 -4.58477 -3.77073 -0.40723 0.51114 4.44288 kpt# 2, nband= 8, wtk= 0.25000, kpt= -0.2500 0.2500 0.2500 (reduced coord) -15.81188 -9.64716 -4.94232 -4.68004 -3.89331 -0.36903 0.25929 4.69023 kpt# 3, nband= 8, wtk= 0.25000, kpt= 0.2500 -0.2500 0.2500 (reduced coord) -15.80368 -9.65546 -4.99659 -4.45597 -3.89294 -0.48317 0.45820 4.51818 kpt# 4, nband= 8, wtk= 0.25000, kpt= 0.2500 0.2500 -0.2500 (reduced coord) -15.81115 -9.55427 -5.02305 -4.09007 -3.37749 -0.42478 0.94924 4.53334 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -9.01906660E-03 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -6.47997940E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 3.97221158E-03 sigma(2 1)= 0.00000000E+00 scprqt: WARNING - nstep= 1 was not enough SCF cycles to converge; maximum residual= 5.316E-02 exceeds tolwfr= 1.000E-13 --- !ResultsGS iteration_state: {dtset: 3, } 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: -9.898E+00, res2: 1.220E+01, residm: 5.316E-02, diffor: null, } etotal : -9.89828353E+00 entropy : 0.00000000E+00 fermie : 1.72362639E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -9.01906660E-03, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -6.47997940E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 3.97221158E-03, ] pressure_GPa: 5.0130E+01 xred : - [ 1.0000E-01, 2.0000E-01, 3.0000E-01, Si] - [ 9.0000E-01, 2.0000E-01, 3.0000E-01, Si] - [ 1.0000E-01, 8.0000E-01, 3.0000E-01, Si] - [ 9.0000E-01, 8.0000E-01, 3.0000E-01, Si] cartesian_forces: # hartree/bohr - [ 3.07424645E+00, 3.27116412E-01, 0.00000000E+00, ] - [ -3.07424645E+00, 3.27116412E-01, -1.73472348E-18, ] - [ 3.07424645E+00, -3.27116412E-01, -1.73472348E-18, ] - [ -3.07424645E+00, -3.27116412E-01, 0.00000000E+00, ] force_length_stats: {min: 3.09160095E+00, max: 3.09160095E+00, mean: 3.09160095E+00, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.46335847 2 2.00000 1.46335847 3 2.00000 1.46335847 4 2.00000 1.46335847 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 28.084E-03; max= 53.158E-03 0.2500 0.2500 0.2500 1 5.31577E-02 kpt; spin; max resid(k); each band: 4.03E-02 2.89E-02 2.57E-02 3.09E-02 5.32E-02 2.78E-02 3.42E-02 7.06E-03 -0.2500 0.2500 0.2500 1 3.87009E-02 kpt; spin; max resid(k); each band: 3.40E-02 2.70E-02 2.59E-02 2.93E-02 3.87E-02 2.33E-02 2.95E-02 9.63E-03 0.2500 -0.2500 0.2500 1 4.77542E-02 kpt; spin; max resid(k); each band: 3.92E-02 2.93E-02 2.24E-02 2.73E-02 4.78E-02 2.32E-02 2.66E-02 8.57E-03 0.2500 0.2500 -0.2500 1 3.84817E-02 kpt; spin; max resid(k); each band: 3.85E-02 3.57E-02 1.80E-02 2.55E-02 3.61E-02 2.44E-02 2.10E-02 9.89E-03 reduced coordinates (array xred) for 4 atoms 0.100000000000 0.200000000000 0.300000000000 0.900000000000 0.200000000000 0.300000000000 0.100000000000 0.800000000000 0.300000000000 0.900000000000 0.800000000000 0.300000000000 rms dE/dt= 1.8319E+01; max dE/dt= 3.1551E+01; dE/dt below (all hartree) 1 -31.551329529183 -3.357231722721 -0.063951521727 2 31.551329529183 -3.357231722721 -0.063951521727 3 -31.551329529183 3.357231722721 -0.063951521727 4 31.551329529183 3.357231722721 -0.063951521727 cartesian coordinates (angstrom) at end: 1 0.54310039012521 1.08620078025042 1.62930117037563 2 4.88790351112690 1.08620078025042 1.62930117037563 3 0.54310039012521 4.34480312100169 1.62930117037563 4 4.88790351112690 4.34480312100169 1.62930117037563 cartesian forces (hartree/bohr) at end: 1 3.07424645445510 0.32711641234684 0.00000000000000 2 -3.07424645445510 0.32711641234684 -0.00000000000000 3 3.07424645445510 -0.32711641234684 -0.00000000000000 4 -3.07424645445510 -0.32711641234684 0.00000000000000 frms,max,avg= 1.7849366E+00 3.0742465E+00 0.000E+00 0.000E+00 6.231E-03 h/b cartesian forces (eV/Angstrom) at end: 1 158.08409544946275 16.82100082691306 0.00000000000000 2 -158.08409544946278 16.82100082691306 -0.00000000000000 3 158.08409544946278 -16.82100082691306 -0.00000000000000 4 -158.08409544946275 -16.82100082691306 0.00000000000000 frms,max,avg= 9.1785125E+01 1.5808410E+02 0.000E+00 0.000E+00 3.204E-01 e/A length scales= 10.263110000000 10.263110000000 10.263110000000 bohr = 5.431003901252 5.431003901252 5.431003901252 angstroms prteigrs : about to open file t91o_DS3_EIG Fermi (or HOMO) energy (hartree) = 0.17236 Average Vxc (hartree)= -0.25273 Eigenvalues (hartree) for nkpt= 4 k points: kpt# 1, nband= 8, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.57784 -0.35394 -0.18297 -0.16849 -0.13857 -0.01497 0.01878 0.16327 kpt# 2, nband= 8, wtk= 0.25000, kpt= -0.2500 0.2500 0.2500 (reduced coord) -0.58108 -0.35453 -0.18163 -0.17199 -0.14308 -0.01356 0.00953 0.17236 kpt# 3, nband= 8, wtk= 0.25000, kpt= 0.2500 -0.2500 0.2500 (reduced coord) -0.58077 -0.35483 -0.18362 -0.16375 -0.14306 -0.01776 0.01684 0.16604 kpt# 4, nband= 8, wtk= 0.25000, kpt= 0.2500 0.2500 -0.2500 (reduced coord) -0.58105 -0.35111 -0.18459 -0.15031 -0.12412 -0.01561 0.03488 0.16660 Fermi (or HOMO) energy (eV) = 4.69023 Average Vxc (eV)= -6.87717 Eigenvalues ( eV ) for nkpt= 4 k points: kpt# 1, nband= 8, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -15.72393 -9.63127 -4.97882 -4.58477 -3.77073 -0.40723 0.51114 4.44288 kpt# 2, nband= 8, wtk= 0.25000, kpt= -0.2500 0.2500 0.2500 (reduced coord) -15.81188 -9.64716 -4.94232 -4.68004 -3.89331 -0.36903 0.25929 4.69023 kpt# 3, nband= 8, wtk= 0.25000, kpt= 0.2500 -0.2500 0.2500 (reduced coord) -15.80368 -9.65546 -4.99659 -4.45597 -3.89294 -0.48317 0.45820 4.51818 kpt# 4, nband= 8, wtk= 0.25000, kpt= 0.2500 0.2500 -0.2500 (reduced coord) -15.81115 -9.55427 -5.02305 -4.09007 -3.37749 -0.42478 0.94924 4.53334 Total charge density [el/Bohr^3] ) Maximum= 6.6110E-02 at reduced coord. 0.0000 0.0000 0.3000 )Next maximum= 6.3407E-02 at reduced coord. 0.0000 0.0000 0.2000 ) Minimum= 4.0294E-04 at reduced coord. 0.0000 0.0000 0.8000 )Next minimum= 5.8804E-04 at reduced coord. 0.0000 0.1000 0.8000 Integrated= 1.6000E+01 --- !EnergyTerms iteration_state : {dtset: 3, } comment : Components of total free energy in Hartree kinetic : 4.95602599119808E+00 hartree : 4.12142750549707E+00 xc : -4.29051535438301E+00 Ewald energy : -2.07584922171572E+00 psp_core : -2.61068685512035E-01 local_psp : -1.87472989623984E+01 non_local_psp : 6.39899519927123E+00 total_energy : -9.89828352804276E+00 total_energy_eV : -2.69345992636687E+02 band_energy : -2.49246072273595E+00 ... ===> extra information on forces <=== ewald contribution to reduced grads 1 -40.560274195640 -9.418181941810 -0.000000000000 2 40.560274195640 -9.418181941810 -0.000000000000 3 -40.560274195640 9.418181941810 0.000000000000 4 40.560274195640 9.418181941810 0.000000000000 nonlocal contribution to red. grads 1 -1.212620704265 -0.660674005533 0.057498644553 2 1.212620704265 -0.660674005533 0.057498644553 3 -1.212620704265 0.660674005533 0.057498644553 4 1.212620704265 0.660674005533 0.057498644553 local psp contribution to red. grads 1 9.178669251336 5.511290312600 -0.198387372052 2 -9.178669251336 5.511290312600 -0.198387372052 3 9.178669251336 -5.511290312600 -0.198387372052 4 -9.178669251336 -5.511290312600 -0.198387372052 residual contribution to red. grads 1 1.042896119386 1.210333912022 0.076937205772 2 -1.042896119386 1.210333912022 0.076937205772 3 1.042896119386 -1.210333912022 0.076937205772 4 -1.042896119386 -1.210333912022 0.076937205772 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -9.01906660E-03 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -6.47997940E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 3.97221158E-03 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 5.0130E+01 GPa] - sigma(1 1)= -2.65350056E+02 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -1.90647544E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 1.16866480E+02 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 -9.8982835280E+00 etotal2 -9.8982835280E+00 etotal3 -9.8982835280E+00 fcart1 3.0742464545E+00 3.2711641235E-01 8.6736173799E-19 -3.0742464545E+00 3.2711641235E-01 8.6736173799E-19 3.0742464545E+00 -3.2711641235E-01 -8.6736173799E-19 -3.0742464545E+00 -3.2711641235E-01 -8.6736173799E-19 fcart2 3.0742464545E+00 3.2711641235E-01 0.0000000000E+00 -3.0742464545E+00 -3.2711641235E-01 0.0000000000E+00 3.0742464545E+00 -3.2711641235E-01 0.0000000000E+00 -3.0742464545E+00 3.2711641235E-01 0.0000000000E+00 fcart3 3.0742464545E+00 3.2711641235E-01 0.0000000000E+00 -3.0742464545E+00 3.2711641235E-01 -1.7347234760E-18 3.0742464545E+00 -3.2711641235E-01 -1.7347234760E-18 -3.0742464545E+00 -3.2711641235E-01 0.0000000000E+00 - fftalg 312 intxc 1 jdtset 1 2 3 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 4 nband 8 ndtset 3 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 prtvol 10 spgroup 25 strten1 -9.0190665995E-03 -6.4799793950E-05 3.9722115837E-03 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten2 -9.0190665995E-03 -6.4799793950E-05 3.9722115837E-03 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten3 -9.0190665995E-03 -6.4799793950E-05 3.9722115837E-03 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 symrel1 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 symrel2 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 symrel3 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 wtk 0.25000 0.25000 0.25000 0.25000 xangst1 5.4310039013E-01 1.0862007803E+00 1.6293011704E+00 4.8879035111E+00 1.0862007803E+00 1.6293011704E+00 5.4310039013E-01 4.3448031210E+00 1.6293011704E+00 4.8879035111E+00 4.3448031210E+00 1.6293011704E+00 xangst2 5.4310039013E-01 1.0862007803E+00 1.6293011704E+00 4.8879035111E+00 4.3448031210E+00 1.6293011704E+00 5.4310039013E-01 4.3448031210E+00 1.6293011704E+00 4.8879035111E+00 1.0862007803E+00 1.6293011704E+00 xangst3 5.4310039013E-01 1.0862007803E+00 1.6293011704E+00 4.8879035111E+00 1.0862007803E+00 1.6293011704E+00 5.4310039013E-01 4.3448031210E+00 1.6293011704E+00 4.8879035111E+00 4.3448031210E+00 1.6293011704E+00 xcart1 1.0263110000E+00 2.0526220000E+00 3.0789330000E+00 9.2367990000E+00 2.0526220000E+00 3.0789330000E+00 1.0263110000E+00 8.2104880000E+00 3.0789330000E+00 9.2367990000E+00 8.2104880000E+00 3.0789330000E+00 xcart2 1.0263110000E+00 2.0526220000E+00 3.0789330000E+00 9.2367990000E+00 8.2104880000E+00 3.0789330000E+00 1.0263110000E+00 8.2104880000E+00 3.0789330000E+00 9.2367990000E+00 2.0526220000E+00 3.0789330000E+00 xcart3 1.0263110000E+00 2.0526220000E+00 3.0789330000E+00 9.2367990000E+00 2.0526220000E+00 3.0789330000E+00 1.0263110000E+00 8.2104880000E+00 3.0789330000E+00 9.2367990000E+00 8.2104880000E+00 3.0789330000E+00 xred1 1.0000000000E-01 2.0000000000E-01 3.0000000000E-01 9.0000000000E-01 2.0000000000E-01 3.0000000000E-01 1.0000000000E-01 8.0000000000E-01 3.0000000000E-01 9.0000000000E-01 8.0000000000E-01 3.0000000000E-01 xred2 1.0000000000E-01 2.0000000000E-01 3.0000000000E-01 9.0000000000E-01 8.0000000000E-01 3.0000000000E-01 1.0000000000E-01 8.0000000000E-01 3.0000000000E-01 9.0000000000E-01 2.0000000000E-01 3.0000000000E-01 xred3 1.0000000000E-01 2.0000000000E-01 3.0000000000E-01 9.0000000000E-01 2.0000000000E-01 3.0000000000E-01 1.0000000000E-01 8.0000000000E-01 3.0000000000E-01 9.0000000000E-01 8.0000000000E-01 3.0000000000E-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= 0.8 wall= 0.9 ================================================================================ Calculation completed. .Delivered 6 WARNINGs and 23 COMMENTs to log file. +Overall time at end (sec) : cpu= 0.8 wall= 0.9