.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_t77/t77.abi - output file -> t77.abo - root for input files -> t77i - root for output files -> t77o DATASET 1 : space group F-4 3 m (#216); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 1. intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 12 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 4 mffmem = 1 mkmem = 2 mpw = 63 nfft = 1728 nkpt = 2 ================================================================================ P This job should need less than 1.099 Mbytes of memory. P Max. in main chain + nonlop.f + opernl.f P 9 blocks of mpw integer numbers, for 0.002 Mbytes. P 33 blocks of mpw real(dp) numbers, for 0.016 Mbytes. P 2 blocks of nfft integer numbers, for 0.013 Mbytes. P 35 blocks of nfft real(dp) numbers, for 0.461 Mbytes. P Additional real(dp) numbers, for 0.369 Mbytes. P With residue estimated to be 0.237 Mbytes. P P Comparison of the memory needs of different chains P Main chain + fourwf.f 1.095 Mbytes. P Main chain + nonlop.f + opernl.f 1.099 Mbytes. P XC chain 1.026 Mbytes. P mkrho chain 0.966 Mbytes. P fourdp chain 0.965 Mbytes. - parallel k-point chain 0.930 Mbytes. P newvtr chain 0.956 Mbytes. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.010 Mbytes ; DEN or POT disk file : 0.015 Mbytes. ================================================================================ DATASET 2 : space group F-4 3 m (#216); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 2. intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 4 mffmem = 1 mkmem = 2 mpw = 108 nfft = 3375 nkpt = 2 ================================================================================ P This job should need less than 1.602 Mbytes of memory. P Max. in main chain + fourwf.f P 9 blocks of mpw integer numbers, for 0.004 Mbytes. P 33 blocks of mpw real(dp) numbers, for 0.027 Mbytes. P 2 blocks of nfft integer numbers, for 0.026 Mbytes. P 39 blocks of nfft real(dp) numbers, for 1.004 Mbytes. P Additional real(dp) numbers, for 0.303 Mbytes. P With residue estimated to be 0.237 Mbytes. P P Comparison of the memory needs of different chains P Main chain + fourwf.f 1.602 Mbytes. P Main chain + nonlop.f + opernl.f 1.561 Mbytes. P XC chain 1.481 Mbytes. P mkrho chain 1.354 Mbytes. P fourdp chain 1.353 Mbytes. - parallel k-point chain 1.301 Mbytes. P newvtr chain 1.353 Mbytes. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.015 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 3 : space group F-4 3 m (#216); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 3. intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 16 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 4 mffmem = 1 mkmem = 2 mpw = 174 nfft = 4096 nkpt = 2 ================================================================================ P This job should need less than 1.857 Mbytes of memory. P Max. in main chain + fourwf.f P 9 blocks of mpw integer numbers, for 0.006 Mbytes. P 33 blocks of mpw real(dp) numbers, for 0.044 Mbytes. P 2 blocks of nfft integer numbers, for 0.031 Mbytes. P 39 blocks of nfft real(dp) numbers, for 1.219 Mbytes. P Additional real(dp) numbers, for 0.319 Mbytes. P With residue estimated to be 0.237 Mbytes. P P Comparison of the memory needs of different chains P Main chain + fourwf.f 1.857 Mbytes. P Main chain + nonlop.f + opernl.f 1.786 Mbytes. P XC chain 1.697 Mbytes. P mkrho chain 1.552 Mbytes. P fourdp chain 1.549 Mbytes. - parallel k-point chain 1.471 Mbytes. P newvtr chain 1.533 Mbytes. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.023 Mbytes ; DEN or POT disk file : 0.033 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 1.0000000000E+01 1.0000000000E+01 1.0000000000E+01 Bohr amu 2.80855000E+01 chkdilatmx 0 diemac 1.20000000E+01 dilatmx1 1.00000000E+00 dilatmx2 1.20000000E+00 dilatmx3 1.40000000E+00 ecut 3.00000000E+00 Hartree enunit 2 - fftalg 312 getwfk -1 intxc 1 jdtset 1 2 3 kpt 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 2.00000000E+00 2.00000000E+00 kptnrm 4.00000000E+00 kptopt 0 P mkmem 2 natom 2 nband 4 ndtset 3 ngfft1 12 12 12 ngfft2 15 15 15 ngfft3 16 16 16 nkpt 2 nline 3 nstep 10 nsym 24 ntypat 1 occ 2.000000 2.000000 2.000000 2.000000 prtvol 10 rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 spgroup 216 symrel 1 0 0 0 1 0 0 0 1 0 1 -1 1 0 -1 0 0 -1 0 -1 1 0 -1 0 1 -1 0 -1 0 0 -1 0 1 -1 1 0 0 1 0 0 0 1 1 0 0 1 0 -1 0 0 -1 0 1 -1 0 -1 0 1 -1 0 0 -1 1 -1 0 1 -1 1 0 -1 0 0 0 0 1 1 0 0 0 1 0 0 0 -1 0 1 -1 1 0 -1 1 -1 0 0 -1 1 0 -1 0 -1 1 0 -1 0 0 -1 0 1 1 0 -1 0 1 -1 0 0 -1 0 1 0 1 0 0 0 0 1 -1 0 1 -1 0 0 -1 1 0 0 -1 0 0 -1 1 1 -1 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 0 -1 0 0 -1 1 0 0 -1 1 0 -1 0 1 -1 0 0 1 0 1 0 1 0 0 0 -1 1 1 -1 0 0 -1 0 -1 0 0 -1 1 0 -1 0 1 1 0 0 0 0 1 0 1 0 0 1 -1 0 0 -1 1 0 -1 toldfe 1.00000000E-10 Hartree typat 1 1 wtk 0.25000 0.75000 xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.3229430215E+00 1.3229430215E+00 1.3229430215E+00 xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.5000000000E+00 2.5000000000E+00 2.5000000000E+00 xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.5000000000E-01 2.5000000000E-01 2.5000000000E-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: 2, nkpt: 2, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 63, } cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... Exchange-correlation functional for the present dataset will be: 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)= 0.0000000 5.0000000 5.0000000 G(1)= -0.1000000 0.1000000 0.1000000 R(2)= 5.0000000 0.0000000 5.0000000 G(2)= 0.1000000 -0.1000000 0.1000000 R(3)= 5.0000000 5.0000000 0.0000000 G(3)= 0.1000000 0.1000000 -0.1000000 Unit cell volume ucvol= 2.5000000E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12 ecut(hartree)= 3.000 => boxcut(ratio)= 2.17656 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/PseudosTM_pwteter/14si.pspnc - pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/PseudosTM_pwteter/14si.pspnc - Troullier-Martins psp for element Si Thu Oct 27 17:31:21 EDT 1994 - 14.00000 4.00000 940714 znucl, zion, pspdat 1 1 2 2 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well 0 5.907 14.692 1 2.0872718 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 1 2.617 4.181 1 2.0872718 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 2 0.000 0.000 0 2.0872718 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 1.80626423934776 0.22824404341771 1.17378968127746 rchrg,fchrg,qchrg pspatm : epsatm= 1.43386982 --- l ekb(1:nproj) --> 0 3.287949 1 1.849886 pspatm: atomic psp has been read and splines computed 2.29419171E+01 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- P newkpt: treating 4 bands with npw= 62 for ikpt= 1 by node 0 P newkpt: treating 4 bands with npw= 63 for ikpt= 2 by node 0 _setup2: Arith. and geom. avg. npw (full set) are 62.750 62.748 ================================================================================ --- !BeginCycle iteration_state: {dtset: 1, } solver: {iscf: 7, nstep: 10, nline: 3, wfoptalg: 0, } tolerances: {toldfe: 1.00E-10, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -8.7916236909096 -8.792E+00 1.178E-02 1.123E+00 prteigrs : about to open file t77o_DS1_EIG Fermi (or HOMO) energy (hartree) = 0.19375 Average Vxc (hartree)= -0.36101 Eigenvalues (hartree) for nkpt= 2 k points: kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.19447 0.07750 0.19091 0.19375 kpt# 2, nband= 4, wtk= 0.75000, kpt= 0.2500 0.5000 0.5000 (reduced coord) -0.11942 -0.01119 0.08779 0.13457 Fermi (or HOMO) energy (eV) = 5.27214 Average Vxc (eV)= -9.82368 Eigenvalues ( eV ) for nkpt= 2 k points: kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -5.29167 2.10875 5.19482 5.27214 kpt# 2, nband= 4, wtk= 0.75000, kpt= 0.2500 0.5000 0.5000 (reduced coord) -3.24969 -0.30440 2.38886 3.66173 ETOT 2 -8.7966448445638 -5.021E-03 3.902E-07 3.118E-02 prteigrs : about to open file t77o_DS1_EIG Fermi (or HOMO) energy (hartree) = 0.21650 Average Vxc (hartree)= -0.36310 Eigenvalues (hartree) for nkpt= 2 k points: kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.17492 0.09843 0.21650 0.21650 kpt# 2, nband= 4, wtk= 0.75000, kpt= 0.2500 0.5000 0.5000 (reduced coord) -0.09832 0.00954 0.10681 0.15696 Fermi (or HOMO) energy (eV) = 5.89129 Average Vxc (eV)= -9.88053 Eigenvalues ( eV ) for nkpt= 2 k points: kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -4.75977 2.67835 5.89128 5.89129 kpt# 2, nband= 4, wtk= 0.75000, kpt= 0.2500 0.5000 0.5000 (reduced coord) -2.67544 0.25949 2.90638 4.27100 ETOT 3 -8.7967172064676 -7.236E-05 3.772E-07 8.966E-04 prteigrs : about to open file t77o_DS1_EIG Fermi (or HOMO) energy (hartree) = 0.21680 Average Vxc (hartree)= -0.36341 Eigenvalues (hartree) for nkpt= 2 k points: kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.17548 0.09805 0.21680 0.21680 kpt# 2, nband= 4, wtk= 0.75000, kpt= 0.2500 0.5000 0.5000 (reduced coord) -0.09864 0.00913 0.10619 0.15689 Fermi (or HOMO) energy (eV) = 5.89955 Average Vxc (eV)= -9.88877 Eigenvalues ( eV ) for nkpt= 2 k points: kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -4.77508 2.66813 5.89955 5.89955 kpt# 2, nband= 4, wtk= 0.75000, kpt= 0.2500 0.5000 0.5000 (reduced coord) -2.68403 0.24851 2.88953 4.26917 ETOT 4 -8.7967196906276 -2.484E-06 3.419E-08 6.107E-05 prteigrs : about to open file t77o_DS1_EIG Fermi (or HOMO) energy (hartree) = 0.21668 Average Vxc (hartree)= -0.36343 Eigenvalues (hartree) for nkpt= 2 k points: kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.17565 0.09789 0.21668 0.21668 kpt# 2, nband= 4, wtk= 0.75000, kpt= 0.2500 0.5000 0.5000 (reduced coord) -0.09878 0.00898 0.10601 0.15675 Fermi (or HOMO) energy (eV) = 5.89612 Average Vxc (eV)= -9.88935 Eigenvalues ( eV ) for nkpt= 2 k points: kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -4.77967 2.66378 5.89612 5.89612 kpt# 2, nband= 4, wtk= 0.75000, kpt= 0.2500 0.5000 0.5000 (reduced coord) -2.68805 0.24423 2.88466 4.26545 ETOT 5 -8.7967199084034 -2.178E-07 1.769E-09 2.336E-07 prteigrs : about to open file t77o_DS1_EIG Fermi (or HOMO) energy (hartree) = 0.21670 Average Vxc (hartree)= -0.36343 Eigenvalues (hartree) for nkpt= 2 k points: kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.17564 0.09791 0.21670 0.21670 kpt# 2, nband= 4, wtk= 0.75000, kpt= 0.2500 0.5000 0.5000 (reduced coord) -0.09876 0.00899 0.10602 0.15677 Fermi (or HOMO) energy (eV) = 5.89674 Average Vxc (eV)= -9.88951 Eigenvalues ( eV ) for nkpt= 2 k points: kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -4.77930 2.66420 5.89674 5.89674 kpt# 2, nband= 4, wtk= 0.75000, kpt= 0.2500 0.5000 0.5000 (reduced coord) -2.68753 0.24468 2.88493 4.26600 ETOT 6 -8.7967199089056 -5.022E-10 2.940E-12 1.082E-09 prteigrs : about to open file t77o_DS1_EIG Fermi (or HOMO) energy (hartree) = 0.21670 Average Vxc (hartree)= -0.36343 Eigenvalues (hartree) for nkpt= 2 k points: kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.17564 0.09791 0.21670 0.21670 kpt# 2, nband= 4, wtk= 0.75000, kpt= 0.2500 0.5000 0.5000 (reduced coord) -0.09877 0.00899 0.10602 0.15677 Fermi (or HOMO) energy (eV) = 5.89670 Average Vxc (eV)= -9.88953 Eigenvalues ( eV ) for nkpt= 2 k points: kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -4.77936 2.66415 5.89670 5.89670 kpt# 2, nband= 4, wtk= 0.75000, kpt= 0.2500 0.5000 0.5000 (reduced coord) -2.68757 0.24464 2.88484 4.26594 ETOT 7 -8.7967199089096 -4.079E-12 3.587E-14 4.644E-12 prteigrs : about to open file t77o_DS1_EIG Fermi (or HOMO) energy (hartree) = 0.21670 Average Vxc (hartree)= -0.36343 Eigenvalues (hartree) for nkpt= 2 k points: kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.17564 0.09790 0.21670 0.21670 kpt# 2, nband= 4, wtk= 0.75000, kpt= 0.2500 0.5000 0.5000 (reduced coord) -0.09877 0.00899 0.10601 0.15677 Fermi (or HOMO) energy (eV) = 5.89667 Average Vxc (eV)= -9.88953 Eigenvalues ( eV ) for nkpt= 2 k points: kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -4.77939 2.66412 5.89667 5.89667 kpt# 2, nband= 4, wtk= 0.75000, kpt= 0.2500 0.5000 0.5000 (reduced coord) -2.68760 0.24461 2.88481 4.26591 ETOT 8 -8.7967199089096 3.553E-15 7.577E-17 1.663E-14 prteigrs : about to open file t77o_DS1_EIG Fermi (or HOMO) energy (hartree) = 0.21670 Average Vxc (hartree)= -0.36343 Eigenvalues (hartree) for nkpt= 2 k points: kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.17564 0.09790 0.21670 0.21670 kpt# 2, nband= 4, wtk= 0.75000, kpt= 0.2500 0.5000 0.5000 (reduced coord) -0.09877 0.00899 0.10601 0.15677 Fermi (or HOMO) energy (eV) = 5.89667 Average Vxc (eV)= -9.88953 Eigenvalues ( eV ) for nkpt= 2 k points: kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -4.77939 2.66412 5.89667 5.89667 kpt# 2, nband= 4, wtk= 0.75000, kpt= 0.2500 0.5000 0.5000 (reduced coord) -2.68760 0.24461 2.88481 4.26591 At SCF step 8, etot is converged : for the second time, diff in etot= 3.553E-15 < toldfe= 1.000E-10 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.03537995E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.03537995E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.03537995E-04 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 1, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.0000000, 5.0000000, ] - [ 5.0000000, 0.0000000, 5.0000000, ] - [ 5.0000000, 5.0000000, 0.0000000, ] lattice_lengths: [ 7.07107, 7.07107, 7.07107, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.5000000E+02 convergence: {deltae: 3.553E-15, res2: 1.663E-14, residm: 7.577E-17, diffor: null, } etotal : -8.79671991E+00 entropy : 0.00000000E+00 fermie : 2.16698575E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 1.03537995E-04, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 1.03537995E-04, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 1.03537995E-04, ] pressure_GPa: -3.0462E+00 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Si] - [ 2.5000E-01, 2.5000E-01, 2.5000E-01, Si] cartesian_forces: # hartree/bohr - [ -5.51453742E-26, 5.51453742E-26, 1.65436123E-25, ] - [ 5.51453742E-26, -5.51453742E-26, -1.65436123E-25, ] force_length_stats: {min: 1.82896515E-25, max: 1.82896515E-25, mean: 1.82896515E-25, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.73338275 2 2.00000 1.73338277 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 37.183E-18; max= 75.772E-18 0.2500 0.2500 0.2500 1 4.52685E-17 kpt; spin; max resid(k); each band: 3.42E-17 4.53E-17 1.49E-17 1.44E-17 0.2500 0.5000 0.5000 1 7.57720E-17 kpt; spin; max resid(k); each band: 4.57E-17 7.58E-17 6.29E-17 4.26E-18 reduced coordinates (array xred) for 2 atoms 0.000000000000 0.000000000000 0.000000000000 0.250000000000 0.250000000000 0.250000000000 rms dE/dt= 1.0068E-24; max dE/dt= 2.2058E-24; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 2 0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 2 1.32294302147500 1.32294302147500 1.32294302147500 cartesian forces (hartree/bohr) at end: 1 -0.00000000000000 0.00000000000000 0.00000000000000 2 0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 1.0559535E-25 1.6543612E-25 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00000000000000 0.00000000000000 0.00000000000000 2 0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 5.4299309E-24 8.5070667E-24 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.000000000000 10.000000000000 10.000000000000 bohr = 5.291772085900 5.291772085900 5.291772085900 angstroms prteigrs : about to open file t77o_DS1_EIG Fermi (or HOMO) energy (hartree) = 0.21670 Average Vxc (hartree)= -0.36343 Eigenvalues (hartree) for nkpt= 2 k points: kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.17564 0.09790 0.21670 0.21670 kpt# 2, nband= 4, wtk= 0.75000, kpt= 0.2500 0.5000 0.5000 (reduced coord) -0.09877 0.00899 0.10601 0.15677 Fermi (or HOMO) energy (eV) = 5.89667 Average Vxc (eV)= -9.88953 Eigenvalues ( eV ) for nkpt= 2 k points: kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -4.77939 2.66412 5.89667 5.89667 kpt# 2, nband= 4, wtk= 0.75000, kpt= 0.2500 0.5000 0.5000 (reduced coord) -2.68760 0.24461 2.88481 4.26591 Total charge density [el/Bohr^3] ) Maximum= 8.8098E-02 at reduced coord. 0.1667 0.1667 0.5833 )Next maximum= 8.8098E-02 at reduced coord. 0.0833 0.1667 0.5833 ) Minimum= 3.9714E-03 at reduced coord. 0.7500 0.7500 0.7500 )Next minimum= 3.9714E-03 at reduced coord. 0.5000 0.5000 0.5000 Integrated= 8.0000E+00 --- !EnergyTerms iteration_state : {dtset: 1, } comment : Components of total free energy in Hartree kinetic : 3.02652103959711E+00 hartree : 4.99339596635276E-01 xc : -3.57550015699916E+00 Ewald energy : -8.61887687062694E+00 psp_core : 9.17676685691355E-02 local_psp : -2.30247297419820E+00 non_local_psp : 2.08250178811314E+00 total_energy : -8.79671990890964E+00 total_energy_eV : -2.39370922150244E+02 band_energy : 4.37340081690497E-01 ... ===> extra information on forces <=== ewald contribution to reduced grads 1 0.000000000000 0.000000000000 0.000000000000 2 -0.000000000000 -0.000000000000 -0.000000000000 nonlocal contribution to red. grads 1 0.000000000000 0.000000000000 -0.000000000000 2 0.000000000000 0.000000000000 0.000000000000 local psp contribution to red. grads 1 0.000000133941 0.000000133941 0.000000133941 2 -0.000000133940 -0.000000133940 -0.000000133940 core charge xc contribution to reduced grads 1 -0.000000133930 -0.000000133930 -0.000000133930 2 0.000000133930 0.000000133930 0.000000133930 residual contribution to red. grads 1 -0.000000000010 -0.000000000010 -0.000000000010 2 0.000000000010 0.000000000010 0.000000000010 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.03537995E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.03537995E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.03537995E-04 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -3.0462E+00 GPa] - sigma(1 1)= 3.04619247E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 3.04619247E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 3.04619247E+00 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: 2, nkpt: 2, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 108, } cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 1. 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)= 0.0000000 5.0000000 5.0000000 G(1)= -0.1000000 0.1000000 0.1000000 R(2)= 5.0000000 0.0000000 5.0000000 G(2)= 0.1000000 -0.1000000 0.1000000 R(3)= 5.0000000 5.0000000 0.0000000 G(3)= 0.1000000 0.1000000 -0.1000000 Unit cell volume ucvol= 2.5000000E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 4.320 => boxcut(ratio)= 2.12687 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/PseudosTM_pwteter/14si.pspnc - pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/PseudosTM_pwteter/14si.pspnc - Troullier-Martins psp for element Si Thu Oct 27 17:31:21 EDT 1994 - 14.00000 4.00000 940714 znucl, zion, pspdat 1 1 2 2 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well 0 5.907 14.692 1 2.0872718 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 1 2.617 4.181 1 2.0872718 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 2 0.000 0.000 0 2.0872718 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 1.80626423934776 0.22824404341771 1.17378968127746 rchrg,fchrg,qchrg pspatm : epsatm= 1.43386982 --- l ekb(1:nproj) --> 0 3.287949 1 1.849886 pspatm: atomic psp has been read and splines computed -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t77o_DS1_WFK - newkpt: read input wf with ikpt,npw= 1 62, make ikpt,npw= 1 107 - newkpt: read input wf with ikpt,npw= 2 63, make ikpt,npw= 2 108 _setup2: Arith. and geom. avg. npw (full set) are 107.750 107.749 ================================================================================ --- !BeginCycle iteration_state: {dtset: 2, } solver: {iscf: 7, nstep: 10, nline: 3, wfoptalg: 0, } tolerances: {toldfe: 1.00E-10, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -8.7967198524816 -8.797E+00 3.840E-20 1.517E-13 prteigrs : about to open file t77o_DS2_EIG Fermi (or HOMO) energy (hartree) = 0.21670 Average Vxc (hartree)= -0.36343 Eigenvalues (hartree) for nkpt= 2 k points: kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.17564 0.09790 0.21670 0.21670 kpt# 2, nband= 4, wtk= 0.75000, kpt= 0.2500 0.5000 0.5000 (reduced coord) -0.09877 0.00899 0.10601 0.15677 Fermi (or HOMO) energy (eV) = 5.89667 Average Vxc (eV)= -9.88953 Eigenvalues ( eV ) for nkpt= 2 k points: kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -4.77939 2.66412 5.89667 5.89667 kpt# 2, nband= 4, wtk= 0.75000, kpt= 0.2500 0.5000 0.5000 (reduced coord) -2.68760 0.24461 2.88481 4.26591 ETOT 2 -8.7967198524816 2.309E-14 9.057E-23 6.496E-15 prteigrs : about to open file t77o_DS2_EIG Fermi (or HOMO) energy (hartree) = 0.21670 Average Vxc (hartree)= -0.36343 Eigenvalues (hartree) for nkpt= 2 k points: kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.17564 0.09790 0.21670 0.21670 kpt# 2, nband= 4, wtk= 0.75000, kpt= 0.2500 0.5000 0.5000 (reduced coord) -0.09877 0.00899 0.10601 0.15677 Fermi (or HOMO) energy (eV) = 5.89667 Average Vxc (eV)= -9.88953 Eigenvalues ( eV ) for nkpt= 2 k points: kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -4.77939 2.66412 5.89667 5.89667 kpt# 2, nband= 4, wtk= 0.75000, kpt= 0.2500 0.5000 0.5000 (reduced coord) -2.68760 0.24461 2.88481 4.26591 ETOT 3 -8.7967198524816 1.954E-14 1.192E-19 5.555E-16 prteigrs : about to open file t77o_DS2_EIG Fermi (or HOMO) energy (hartree) = 0.21670 Average Vxc (hartree)= -0.36343 Eigenvalues (hartree) for nkpt= 2 k points: kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.17564 0.09790 0.21670 0.21670 kpt# 2, nband= 4, wtk= 0.75000, kpt= 0.2500 0.5000 0.5000 (reduced coord) -0.09877 0.00899 0.10601 0.15677 Fermi (or HOMO) energy (eV) = 5.89667 Average Vxc (eV)= -9.88953 Eigenvalues ( eV ) for nkpt= 2 k points: kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -4.77939 2.66412 5.89667 5.89667 kpt# 2, nband= 4, wtk= 0.75000, kpt= 0.2500 0.5000 0.5000 (reduced coord) -2.68760 0.24461 2.88481 4.26591 At SCF step 3, etot is converged : for the second time, diff in etot= 1.954E-14 < toldfe= 1.000E-10 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.03541464E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.03541464E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.03541464E-04 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 2, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.0000000, 5.0000000, ] - [ 5.0000000, 0.0000000, 5.0000000, ] - [ 5.0000000, 5.0000000, 0.0000000, ] lattice_lengths: [ 7.07107, 7.07107, 7.07107, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.5000000E+02 convergence: {deltae: 1.954E-14, res2: 5.555E-16, residm: 1.192E-19, diffor: null, } etotal : -8.79671985E+00 entropy : 0.00000000E+00 fermie : 2.16698573E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 1.03541464E-04, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 1.03541464E-04, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 1.03541464E-04, ] pressure_GPa: -3.0463E+00 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Si] - [ 2.5000E-01, 2.5000E-01, 2.5000E-01, Si] cartesian_forces: # hartree/bohr - [ 1.16774872E-47, -1.16774872E-47, -1.68290326E-30, ] - [ -1.16774872E-47, 1.16774872E-47, 1.68290326E-30, ] force_length_stats: {min: 1.68290326E-30, max: 1.68290326E-30, mean: 1.68290326E-30, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.81175087 2 2.00000 1.75878148 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 59.818E-21; max= 11.916E-20 0.2500 0.2500 0.2500 1 6.63357E-20 kpt; spin; max resid(k); each band: 6.56E-20 6.63E-20 3.08E-20 3.08E-20 0.2500 0.5000 0.5000 1 1.19155E-19 kpt; spin; max resid(k); each band: 1.19E-19 1.11E-19 5.11E-20 3.87E-21 reduced coordinates (array xred) for 2 atoms 0.000000000000 0.000000000000 0.000000000000 0.250000000000 0.250000000000 0.250000000000 rms dE/dt= 9.7162E-30; max dE/dt= 0.0000E+00; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 2 -0.000000000000 -0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 2 1.32294302147500 1.32294302147500 1.32294302147500 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 -0.00000000000000 -0.00000000000000 2 -0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 9.7162465E-31 1.6829033E-30 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 -0.00000000000000 -0.00000000000000 2 -0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 4.9962944E-29 8.6538358E-29 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.000000000000 10.000000000000 10.000000000000 bohr = 5.291772085900 5.291772085900 5.291772085900 angstroms prteigrs : about to open file t77o_DS2_EIG Fermi (or HOMO) energy (hartree) = 0.21670 Average Vxc (hartree)= -0.36343 Eigenvalues (hartree) for nkpt= 2 k points: kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.17564 0.09790 0.21670 0.21670 kpt# 2, nband= 4, wtk= 0.75000, kpt= 0.2500 0.5000 0.5000 (reduced coord) -0.09877 0.00899 0.10601 0.15677 Fermi (or HOMO) energy (eV) = 5.89667 Average Vxc (eV)= -9.88953 Eigenvalues ( eV ) for nkpt= 2 k points: kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -4.77939 2.66412 5.89667 5.89667 kpt# 2, nband= 4, wtk= 0.75000, kpt= 0.2500 0.5000 0.5000 (reduced coord) -2.68760 0.24461 2.88481 4.26591 Total charge density [el/Bohr^3] ) Maximum= 9.3109E-02 at reduced coord. 0.1333 0.1333 0.6000 )Next maximum= 9.3109E-02 at reduced coord. 0.1333 0.6000 0.1333 ) Minimum= 4.0851E-03 at reduced coord. 0.7333 0.7333 0.7333 )Next minimum= 4.0851E-03 at reduced coord. 0.8000 0.7333 0.7333 Integrated= 8.0000E+00 --- !EnergyTerms iteration_state : {dtset: 2, } comment : Components of total free energy in Hartree kinetic : 3.02652104642826E+00 hartree : 4.99339607256309E-01 xc : -3.57550011122968E+00 Ewald energy : -8.61887687062694E+00 psp_core : 9.17676685691355E-02 local_psp : -2.30247315081620E+00 non_local_psp : 2.08250195793756E+00 total_energy : -8.79671985248155E+00 total_energy_eV : -2.39370920614758E+02 band_energy : 4.37340066630726E-01 ... ===> extra information on forces <=== ewald contribution to reduced grads 1 0.000000000000 0.000000000000 0.000000000000 2 -0.000000000000 -0.000000000000 -0.000000000000 nonlocal contribution to red. grads 1 0.000000000000 0.000000000000 0.000000000000 2 -0.000000000000 -0.000000000000 -0.000000000000 local psp contribution to red. grads 1 0.000000000001 0.000000000001 0.000000000001 2 -0.000000000002 -0.000000000002 -0.000000000002 core charge xc contribution to reduced grads 1 -0.000000000001 -0.000000000001 -0.000000000001 2 0.000000000002 0.000000000002 0.000000000002 residual contribution to red. grads 1 -0.000000000000 -0.000000000000 -0.000000000000 2 0.000000000000 0.000000000000 0.000000000000 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.03541464E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.03541464E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.03541464E-04 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -3.0463E+00 GPa] - sigma(1 1)= 3.04629454E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 3.04629454E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 3.04629454E+00 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: 2, nkpt: 2, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 174, } cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 2. 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)= 0.0000000 5.0000000 5.0000000 G(1)= -0.1000000 0.1000000 0.1000000 R(2)= 5.0000000 0.0000000 5.0000000 G(2)= 0.1000000 -0.1000000 0.1000000 R(3)= 5.0000000 5.0000000 0.0000000 G(3)= 0.1000000 0.1000000 -0.1000000 Unit cell volume ucvol= 2.5000000E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16 ecut(hartree)= 5.880 => boxcut(ratio)= 2.07291 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/PseudosTM_pwteter/14si.pspnc - pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/PseudosTM_pwteter/14si.pspnc - Troullier-Martins psp for element Si Thu Oct 27 17:31:21 EDT 1994 - 14.00000 4.00000 940714 znucl, zion, pspdat 1 1 2 2 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well 0 5.907 14.692 1 2.0872718 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 1 2.617 4.181 1 2.0872718 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 2 0.000 0.000 0 2.0872718 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 1.80626423934776 0.22824404341771 1.17378968127746 rchrg,fchrg,qchrg pspatm : epsatm= 1.43386982 --- l ekb(1:nproj) --> 0 3.287949 1 1.849886 pspatm: atomic psp has been read and splines computed -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t77o_DS2_WFK - newkpt: read input wf with ikpt,npw= 1 107, make ikpt,npw= 1 168 - newkpt: read input wf with ikpt,npw= 2 108, make ikpt,npw= 2 174 _setup2: Arith. and geom. avg. npw (full set) are 172.500 172.480 ================================================================================ --- !BeginCycle iteration_state: {dtset: 3, } solver: {iscf: 7, nstep: 10, nline: 3, wfoptalg: 0, } tolerances: {toldfe: 1.00E-10, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -8.7967198520910 -8.797E+00 1.485E-24 5.370E-16 prteigrs : about to open file t77o_DS3_EIG Fermi (or HOMO) energy (hartree) = 0.21670 Average Vxc (hartree)= -0.36343 Eigenvalues (hartree) for nkpt= 2 k points: kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.17564 0.09790 0.21670 0.21670 kpt# 2, nband= 4, wtk= 0.75000, kpt= 0.2500 0.5000 0.5000 (reduced coord) -0.09877 0.00899 0.10601 0.15677 Fermi (or HOMO) energy (eV) = 5.89667 Average Vxc (eV)= -9.88953 Eigenvalues ( eV ) for nkpt= 2 k points: kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -4.77939 2.66412 5.89667 5.89667 kpt# 2, nband= 4, wtk= 0.75000, kpt= 0.2500 0.5000 0.5000 (reduced coord) -2.68760 0.24461 2.88481 4.26591 ETOT 2 -8.7967198520909 8.882E-14 5.788E-25 5.664E-17 prteigrs : about to open file t77o_DS3_EIG Fermi (or HOMO) energy (hartree) = 0.21670 Average Vxc (hartree)= -0.36343 Eigenvalues (hartree) for nkpt= 2 k points: kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.17564 0.09790 0.21670 0.21670 kpt# 2, nband= 4, wtk= 0.75000, kpt= 0.2500 0.5000 0.5000 (reduced coord) -0.09877 0.00899 0.10601 0.15677 Fermi (or HOMO) energy (eV) = 5.89667 Average Vxc (eV)= -9.88953 Eigenvalues ( eV ) for nkpt= 2 k points: kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -4.77939 2.66412 5.89667 5.89667 kpt# 2, nband= 4, wtk= 0.75000, kpt= 0.2500 0.5000 0.5000 (reduced coord) -2.68760 0.24461 2.88481 4.26591 ETOT 3 -8.7967198520910 -7.461E-14 1.037E-21 4.391E-20 prteigrs : about to open file t77o_DS3_EIG Fermi (or HOMO) energy (hartree) = 0.21670 Average Vxc (hartree)= -0.36343 Eigenvalues (hartree) for nkpt= 2 k points: kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.17564 0.09790 0.21670 0.21670 kpt# 2, nband= 4, wtk= 0.75000, kpt= 0.2500 0.5000 0.5000 (reduced coord) -0.09877 0.00899 0.10601 0.15677 Fermi (or HOMO) energy (eV) = 5.89667 Average Vxc (eV)= -9.88953 Eigenvalues ( eV ) for nkpt= 2 k points: kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -4.77939 2.66412 5.89667 5.89667 kpt# 2, nband= 4, wtk= 0.75000, kpt= 0.2500 0.5000 0.5000 (reduced coord) -2.68760 0.24461 2.88481 4.26591 At SCF step 3, etot is converged : for the second time, diff in etot= 7.461E-14 < toldfe= 1.000E-10 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.03541500E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.03541500E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.03541500E-04 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 3, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.0000000, 5.0000000, ] - [ 5.0000000, 0.0000000, 5.0000000, ] - [ 5.0000000, 5.0000000, 0.0000000, ] lattice_lengths: [ 7.07107, 7.07107, 7.07107, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.5000000E+02 convergence: {deltae: -7.461E-14, res2: 4.391E-20, residm: 1.037E-21, diffor: null, } etotal : -8.79671985E+00 entropy : 0.00000000E+00 fermie : 2.16698573E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 1.03541500E-04, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 1.03541500E-04, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 1.03541500E-04, ] pressure_GPa: -3.0463E+00 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Si] - [ 2.5000E-01, 2.5000E-01, 2.5000E-01, Si] cartesian_forces: # hartree/bohr - [ 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, ] force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.79277707 2 2.00000 1.79277707 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 43.003E-23; max= 10.366E-22 0.2500 0.2500 0.2500 1 5.45082E-22 kpt; spin; max resid(k); each band: 5.45E-22 5.04E-22 9.95E-23 9.95E-23 0.2500 0.5000 0.5000 1 1.03655E-21 kpt; spin; max resid(k); each band: 1.04E-21 8.64E-22 2.84E-22 7.87E-24 reduced coordinates (array xred) for 2 atoms 0.000000000000 0.000000000000 0.000000000000 0.250000000000 0.250000000000 0.250000000000 rms dE/dt= 8.5880E-31; max dE/dt= 1.0518E-30; dE/dt below (all hartree) 1 0.000000000000 -0.000000000000 0.000000000000 2 0.000000000000 -0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 2 1.32294302147500 1.32294302147500 1.32294302147500 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 2 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 2 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.000000000000 10.000000000000 10.000000000000 bohr = 5.291772085900 5.291772085900 5.291772085900 angstroms prteigrs : about to open file t77o_DS3_EIG Fermi (or HOMO) energy (hartree) = 0.21670 Average Vxc (hartree)= -0.36343 Eigenvalues (hartree) for nkpt= 2 k points: kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.17564 0.09790 0.21670 0.21670 kpt# 2, nband= 4, wtk= 0.75000, kpt= 0.2500 0.5000 0.5000 (reduced coord) -0.09877 0.00899 0.10601 0.15677 Fermi (or HOMO) energy (eV) = 5.89667 Average Vxc (eV)= -9.88953 Eigenvalues ( eV ) for nkpt= 2 k points: kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -4.77939 2.66412 5.89667 5.89667 kpt# 2, nband= 4, wtk= 0.75000, kpt= 0.2500 0.5000 0.5000 (reduced coord) -2.68760 0.24461 2.88481 4.26591 Total charge density [el/Bohr^3] ) Maximum= 9.3837E-02 at reduced coord. 0.1250 0.1250 0.6250 )Next maximum= 9.3837E-02 at reduced coord. 0.1250 0.6250 0.1250 ) Minimum= 3.9714E-03 at reduced coord. 0.5000 0.5000 0.5000 )Next minimum= 3.9714E-03 at reduced coord. 0.7500 0.7500 0.7500 Integrated= 8.0000E+00 --- !EnergyTerms iteration_state : {dtset: 3, } comment : Components of total free energy in Hartree kinetic : 3.02652104597999E+00 hartree : 4.99339606906207E-01 xc : -3.57550011067091E+00 Ewald energy : -8.61887687062694E+00 psp_core : 9.17676685691355E-02 local_psp : -2.30247314985537E+00 non_local_psp : 2.08250195760688E+00 total_energy : -8.79671985209101E+00 total_energy_eV : -2.39370920604131E+02 band_energy : 4.37340066782848E-01 ... ===> extra information on forces <=== ewald contribution to reduced grads 1 0.000000000000 0.000000000000 0.000000000000 2 -0.000000000000 -0.000000000000 -0.000000000000 nonlocal contribution to red. grads 1 0.000000000000 -0.000000000000 -0.000000000000 2 0.000000000000 0.000000000000 0.000000000000 local psp contribution to red. grads 1 0.000000000000 0.000000000000 0.000000000000 2 -0.000000000000 -0.000000000000 -0.000000000000 core charge xc contribution to reduced grads 1 -0.000000000000 -0.000000000000 -0.000000000000 2 0.000000000000 0.000000000000 0.000000000000 residual contribution to red. grads 1 0.000000000000 -0.000000000000 0.000000000000 2 0.000000000000 0.000000000000 0.000000000000 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.03541500E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.03541500E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.03541500E-04 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -3.0463E+00 GPa] - sigma(1 1)= 3.04629560E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 3.04629560E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 3.04629560E+00 sigma(2 1)= 0.00000000E+00 == END DATASET(S) ============================================================== ================================================================================ -outvars: echo values of variables after computation -------- acell 1.0000000000E+01 1.0000000000E+01 1.0000000000E+01 Bohr amu 2.80855000E+01 chkdilatmx 0 diemac 1.20000000E+01 dilatmx1 1.00000000E+00 dilatmx2 1.20000000E+00 dilatmx3 1.40000000E+00 ecut 3.00000000E+00 Hartree enunit 2 etotal1 -8.7967199089E+00 etotal2 -8.7967198525E+00 etotal3 -8.7967198521E+00 fcart1 -5.5145374170E-26 5.5145374170E-26 1.6543612251E-25 5.5145374170E-26 -5.5145374170E-26 -1.6543612251E-25 fcart2 1.1677487203E-47 -1.1677487203E-47 -1.6829032645E-30 -1.1677487203E-47 1.1677487203E-47 1.6829032645E-30 fcart3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 - fftalg 312 getwfk -1 intxc 1 jdtset 1 2 3 kpt 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 2.00000000E+00 2.00000000E+00 kptnrm 4.00000000E+00 kptopt 0 P mkmem 2 natom 2 nband 4 ndtset 3 ngfft1 12 12 12 ngfft2 15 15 15 ngfft3 16 16 16 nkpt 2 nline 3 nstep 10 nsym 24 ntypat 1 occ 2.000000 2.000000 2.000000 2.000000 prtvol 10 rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 spgroup 216 strten1 1.0353799491E-04 1.0353799491E-04 1.0353799491E-04 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten2 1.0354146429E-04 1.0354146429E-04 1.0354146429E-04 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten3 1.0354150042E-04 1.0354150042E-04 1.0354150042E-04 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 symrel 1 0 0 0 1 0 0 0 1 0 1 -1 1 0 -1 0 0 -1 0 -1 1 0 -1 0 1 -1 0 -1 0 0 -1 0 1 -1 1 0 0 1 0 0 0 1 1 0 0 1 0 -1 0 0 -1 0 1 -1 0 -1 0 1 -1 0 0 -1 1 -1 0 1 -1 1 0 -1 0 0 0 0 1 1 0 0 0 1 0 0 0 -1 0 1 -1 1 0 -1 1 -1 0 0 -1 1 0 -1 0 -1 1 0 -1 0 0 -1 0 1 1 0 -1 0 1 -1 0 0 -1 0 1 0 1 0 0 0 0 1 -1 0 1 -1 0 0 -1 1 0 0 -1 0 0 -1 1 1 -1 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 0 -1 0 0 -1 1 0 0 -1 1 0 -1 0 1 -1 0 0 1 0 1 0 1 0 0 0 -1 1 1 -1 0 0 -1 0 -1 0 0 -1 1 0 -1 0 1 1 0 0 0 0 1 0 1 0 0 1 -1 0 0 -1 1 0 -1 toldfe 1.00000000E-10 Hartree typat 1 1 wtk 0.25000 0.75000 xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.3229430215E+00 1.3229430215E+00 1.3229430215E+00 xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.5000000000E+00 2.5000000000E+00 2.5000000000E+00 xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.5000000000E-01 2.5000000000E-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= 1.1 wall= 1.2 ================================================================================ Calculation completed. .Delivered 18 WARNINGs and 8 COMMENTs to log file. +Overall time at end (sec) : cpu= 1.1 wall= 1.2