.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 12h06 ) - input file -> /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/TestBot_MPI1/v7_t70/t70.abi - output file -> t70.abo - root for input files -> t70i - root for output files -> t70o - inpspheads : Reading pseudopotential header in XML form from - /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/C.GGA_X_PBE+GGA_C_PBE-paw.xml DATASET 1 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 1. intxc = 0 ionmov = 0 iscf = 17 lmnmax = 8 lnmax = 4 mgfft = 15 mpssoang = 2 mqgrid = 3001 natom = 2 nloc_mem = 2 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 1 ntypat = 1 occopt = 1 xclevel = 2 - mband = 5 mffmem = 1 mkmem = 4 mpw = 117 nfft = 3375 nkpt = 4 PAW method is used; the additional fine FFT grid is defined by: mgfftf= 16 nfftf = 4096 ================================================================================ P This job should need less than 2.518 Mbytes of memory. P Max. in XC chain P 12 blocks of mpw integer numbers, for 0.005 Mbytes. P 56 blocks of mpw real(dp) numbers, for 0.050 Mbytes. P 30 blocks of nfft (fine grid) real(dp) numbers, for 0.938 Mbytes. P 2 blocks of nfft (coarse grid) integer numbers, for 0.026 Mbytes. P 18 blocks of nfft (coarse grid) real(dp) numbers, for 0.463 Mbytes. P Additional integer numbers, for 0.037 Mbytes. P Additional real(dp) numbers, for 0.761 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 2.411 Mbytes. P Main chain + nonlop.f + opernl.f 2.349 Mbytes. P XC chain 2.518 Mbytes. P mkrho chain 2.147 Mbytes. P fourdp chain 2.144 Mbytes. - parallel k-point chain 2.093 Mbytes. P newvtr chain 2.144 Mbytes. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.033 Mbytes. ================================================================================ DATASET 2 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 2. intxc = 0 ionmov = 0 iscf = 17 lmnmax = 8 lnmax = 4 mgfft = 15 mpssoang = 2 mqgrid = 3001 natom = 2 nloc_mem = 2 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 1 ntypat = 1 occopt = 1 xclevel = 0 - mband = 5 mffmem = 1 mkmem = 4 mpw = 117 nfft = 3375 nkpt = 4 PAW method is used; the additional fine FFT grid is defined by: mgfftf= 16 nfftf = 4096 ================================================================================ P This job should need less than 2.317 Mbytes of memory. P Max. in main chain + fourwf.f P 15 blocks of mpw integer numbers, for 0.007 Mbytes. P 89 blocks of mpw real(dp) numbers, for 0.079 Mbytes. P 12 blocks of nfft (fine grid) real(dp) numbers, for 0.375 Mbytes. P 2 blocks of nfft (coarse grid) integer numbers, for 0.026 Mbytes. P 31 blocks of nfft (coarse grid) real(dp) numbers, for 0.798 Mbytes. P Additional integer numbers, for 0.037 Mbytes. P Additional real(dp) numbers, for 0.757 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 2.317 Mbytes. P Main chain + nonlop.f + opernl.f 2.255 Mbytes. P XC chain 1.979 Mbytes. P mkrho chain 2.054 Mbytes. P fourdp chain 2.051 Mbytes. - parallel k-point chain 2.000 Mbytes. P newvtr chain 2.050 Mbytes. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.038 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 = 10 - - outvars: echo of global parameters not present in the input file - max_nthreads = 0 - -outvars: echo values of preprocessed input variables -------- acell 6.7406526010E+00 6.7406526010E+00 6.7406526010E+00 Bohr amu 1.20110000E+01 diemac 1.20000000E+01 ecut 1.00000000E+01 Hartree - fftalg 312 getwfk1 0 getwfk2 -1 istwfk 1 0 0 0 ixc1 11 ixc2 40 jdtset 1 2 kpt 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.33333333E-01 0.00000000E+00 0.00000000E+00 3.33333333E-01 3.33333333E-01 0.00000000E+00 -3.33333333E-01 3.33333333E-01 0.00000000E+00 kptns_hf2 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.33333333E-01 0.00000000E+00 0.00000000E+00 -3.33333333E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.33333333E-01 0.00000000E+00 3.33333333E-01 3.33333333E-01 0.00000000E+00 -3.33333333E-01 3.33333333E-01 0.00000000E+00 0.00000000E+00 -3.33333333E-01 0.00000000E+00 3.33333333E-01 -3.33333333E-01 0.00000000E+00 -3.33333333E-01 -3.33333333E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.33333333E-01 3.33333333E-01 0.00000000E+00 3.33333333E-01 -3.33333333E-01 0.00000000E+00 3.33333333E-01 0.00000000E+00 3.33333333E-01 3.33333333E-01 3.33333333E-01 3.33333333E-01 3.33333333E-01 -3.33333333E-01 3.33333333E-01 3.33333333E-01 0.00000000E+00 -3.33333333E-01 3.33333333E-01 3.33333333E-01 -3.33333333E-01 3.33333333E-01 -3.33333333E-01 -3.33333333E-01 3.33333333E-01 0.00000000E+00 0.00000000E+00 -3.33333333E-01 3.33333333E-01 0.00000000E+00 -3.33333333E-01 -3.33333333E-01 0.00000000E+00 -3.33333333E-01 0.00000000E+00 3.33333333E-01 -3.33333333E-01 3.33333333E-01 3.33333333E-01 -3.33333333E-01 -3.33333333E-01 3.33333333E-01 -3.33333333E-01 0.00000000E+00 -3.33333333E-01 -3.33333333E-01 3.33333333E-01 -3.33333333E-01 -3.33333333E-01 -3.33333333E-01 -3.33333333E-01 -3.33333333E-01 kptrlatt 3 0 0 0 3 0 0 0 3 kptrlen 1.42990835E+01 P mkmem 4 natom 2 nband 5 nbandhf 4 ndtset 2 ngfft 15 15 15 ngfftdg 16 16 16 nkpt 4 nkpthf 27 nstep1 10 nstep2 1 nsym 48 ntypat 1 occ 2.000000 2.000000 2.000000 2.000000 0.000000 pawecutdg 1.20000000E+01 Hartree 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 227 symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 -1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0 0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1 -1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1 0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0 1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0 0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0 0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1 0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0 1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1 0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0 0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0 0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0 -1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1 0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0 1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1 0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0 tnons 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 toldfe1 1.00000000E-12 Hartree toldfe2 1.00000000E-07 Hartree typat 1 1 usefock1 0 usefock2 1 useylm 1 wtk 0.03704 0.29630 0.22222 0.44444 xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 8.9174993187E-01 8.9174993187E-01 8.9174993187E-01 xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.6851631502E+00 1.6851631502E+00 1.6851631502E+00 xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.5000000000E-01 2.5000000000E-01 2.5000000000E-01 znucl 6.00000 ================================================================================ chkinp: Checking input parameters for consistency, jdtset= 1. chkinp: Checking input parameters for consistency, jdtset= 2. ================================================================================ == DATASET 1 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 1, } dimensions: {natom: 2, nkpt: 4, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 117, } cutoff_energies: {ecut: 10.0, pawecutdg: 12.0, } 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: 17, paral_kgb: 0, } ... Exchange-correlation functional for the present dataset will be: GGA: Perdew-Burke-Ernzerhof functional - ixc=11 Citation for XC functional: J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 3.3703263 3.3703263 G(1)= -0.1483536 0.1483536 0.1483536 R(2)= 3.3703263 0.0000000 3.3703263 G(2)= 0.1483536 -0.1483536 0.1483536 R(3)= 3.3703263 3.3703263 0.0000000 G(3)= 0.1483536 0.1483536 -0.1483536 Unit cell volume ucvol= 7.6567743E+01 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees Coarse grid specifications (used for wave-functions): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 10.000 => boxcut(ratio)= 2.07387 Fine grid specifications (used for densities): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16 ecut(hartree)= 12.000 => boxcut(ratio)= 2.15267 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/C.GGA_X_PBE+GGA_C_PBE-paw.xml - pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/C.GGA_X_PBE+GGA_C_PBE-paw.xml - pspatm : Reading pseudopotential header in XML form from /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/C.GGA_X_PBE+GGA_C_PBE-paw.xml Pseudopotential format is: paw10 basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1 Spheres core radius: rc_sph= 1.51316612 1 radial meshes are used: - mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 884 , AA= 0.20016E-02 BB= 0.12010E-01 Shapefunction is BESSEL type: shapef(r,l)=aa(1,l)*jl(q(1,l)*r)+aa(2,l)*jl(q(2,l)*r) Radius for shape functions = 1.51316612 mmax= 884 Radial grid used for partial waves is grid 1 Radial grid used for projectors is grid 1 Radial grid used for (t)core density is grid 1 Radial grid used for Vloc is grid 1 Radial grid used for pseudo valence density is grid 1 Mesh size for Vloc has been set to 767 to avoid numerical noise. Compensation charge density is not taken into account in XC energy/potential pspatm: atomic psp has been read and splines computed 7.14503006E+01 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- P newkpt: treating 5 bands with npw= 113 for ikpt= 1 by node 0 P newkpt: treating 5 bands with npw= 117 for ikpt= 2 by node 0 P newkpt: treating 5 bands with npw= 113 for ikpt= 3 by node 0 P newkpt: treating 5 bands with npw= 116 for ikpt= 4 by node 0 _setup2: Arith. and geom. avg. npw (full set) are 115.519 115.508 ================================================================================ --- !BeginCycle iteration_state: {dtset: 1, } solver: {iscf: 17, nstep: 10, nline: 4, wfoptalg: 10, } tolerances: {toldfe: 1.00E-12, } ... iter Etot(hartree) deltaE(h) residm nres2 ETOT 1 -11.445448984202 -1.145E+01 1.078E-01 1.880E+00 prteigrs : about to open file t70o_DS1_EIG Fermi (or HOMO) energy (hartree) = 0.32483 Average Vxc (hartree)= -0.50821 Eigenvalues (hartree) for nkpt= 4 k points: kpt# 1, nband= 5, wtk= 0.03704, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.44752 0.32303 0.32380 0.32483 0.54310 kpt# 2, nband= 5, wtk= 0.29630, kpt= 0.3333 0.0000 0.0000 (reduced coord) -0.33840 -0.00775 0.24204 0.24346 0.64172 kpt# 3, nband= 5, wtk= 0.22222, kpt= 0.3333 0.3333 0.0000 (reduced coord) -0.30097 0.06587 0.13776 0.14400 0.50604 kpt# 4, nband= 5, wtk= 0.44444, kpt= -0.3333 0.3333 0.0000 (reduced coord) -0.17726 -0.05569 0.00074 0.16490 0.63338 ETOT 2 -11.456822627754 -1.137E-02 4.397E-04 1.807E-01 prteigrs : about to open file t70o_DS1_EIG Fermi (or HOMO) energy (hartree) = 0.35945 Average Vxc (hartree)= -0.49567 Eigenvalues (hartree) for nkpt= 4 k points: kpt# 1, nband= 5, wtk= 0.03704, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.42574 0.35945 0.35945 0.35945 0.56993 kpt# 2, nband= 5, wtk= 0.29630, kpt= 0.3333 0.0000 0.0000 (reduced coord) -0.31515 0.01843 0.27565 0.27565 0.66815 kpt# 3, nband= 5, wtk= 0.22222, kpt= 0.3333 0.3333 0.0000 (reduced coord) -0.27826 0.09754 0.16710 0.16710 0.51665 kpt# 4, nband= 5, wtk= 0.44444, kpt= -0.3333 0.3333 0.0000 (reduced coord) -0.15439 -0.03969 0.01961 0.18961 0.59781 ETOT 3 -11.455230296789 1.592E-03 2.002E-05 3.284E-03 prteigrs : about to open file t70o_DS1_EIG Fermi (or HOMO) energy (hartree) = 0.37591 Average Vxc (hartree)= -0.48796 Eigenvalues (hartree) for nkpt= 4 k points: kpt# 1, nband= 5, wtk= 0.03704, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.41529 0.37591 0.37591 0.37591 0.58202 kpt# 2, nband= 5, wtk= 0.29630, kpt= 0.3333 0.0000 0.0000 (reduced coord) -0.30406 0.03057 0.29079 0.29079 0.68018 kpt# 3, nband= 5, wtk= 0.22222, kpt= 0.3333 0.3333 0.0000 (reduced coord) -0.26700 0.11187 0.18041 0.18041 0.52656 kpt# 4, nband= 5, wtk= 0.44444, kpt= -0.3333 0.3333 0.0000 (reduced coord) -0.14171 -0.02685 0.03028 0.20340 0.60710 ETOT 4 -11.455324588157 -9.429E-05 6.152E-05 7.855E-05 prteigrs : about to open file t70o_DS1_EIG Fermi (or HOMO) energy (hartree) = 0.37704 Average Vxc (hartree)= -0.48637 Eigenvalues (hartree) for nkpt= 4 k points: kpt# 1, nband= 5, wtk= 0.03704, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.41441 0.37704 0.37704 0.37704 0.58266 kpt# 2, nband= 5, wtk= 0.29630, kpt= 0.3333 0.0000 0.0000 (reduced coord) -0.30323 0.03152 0.29177 0.29177 0.68082 kpt# 3, nband= 5, wtk= 0.22222, kpt= 0.3333 0.3333 0.0000 (reduced coord) -0.26616 0.11265 0.18132 0.18132 0.52800 kpt# 4, nband= 5, wtk= 0.44444, kpt= -0.3333 0.3333 0.0000 (reduced coord) -0.14103 -0.02606 0.03147 0.20432 0.60871 ETOT 5 -11.455325100146 -5.120E-07 1.525E-06 4.803E-06 prteigrs : about to open file t70o_DS1_EIG Fermi (or HOMO) energy (hartree) = 0.37695 Average Vxc (hartree)= -0.48649 Eigenvalues (hartree) for nkpt= 4 k points: kpt# 1, nband= 5, wtk= 0.03704, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.41445 0.37695 0.37695 0.37695 0.58261 kpt# 2, nband= 5, wtk= 0.29630, kpt= 0.3333 0.0000 0.0000 (reduced coord) -0.30327 0.03146 0.29170 0.29170 0.68071 kpt# 3, nband= 5, wtk= 0.22222, kpt= 0.3333 0.3333 0.0000 (reduced coord) -0.26620 0.11261 0.18124 0.18124 0.52790 kpt# 4, nband= 5, wtk= 0.44444, kpt= -0.3333 0.3333 0.0000 (reduced coord) -0.14106 -0.02610 0.03138 0.20424 0.60859 ETOT 6 -11.455325176205 -7.606E-08 9.732E-06 8.519E-09 prteigrs : about to open file t70o_DS1_EIG Fermi (or HOMO) energy (hartree) = 0.37698 Average Vxc (hartree)= -0.48646 Eigenvalues (hartree) for nkpt= 4 k points: kpt# 1, nband= 5, wtk= 0.03704, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.41442 0.37698 0.37698 0.37698 0.58262 kpt# 2, nband= 5, wtk= 0.29630, kpt= 0.3333 0.0000 0.0000 (reduced coord) -0.30323 0.03148 0.29172 0.29172 0.68071 kpt# 3, nband= 5, wtk= 0.22222, kpt= 0.3333 0.3333 0.0000 (reduced coord) -0.26617 0.11264 0.18126 0.18126 0.52794 kpt# 4, nband= 5, wtk= 0.44444, kpt= -0.3333 0.3333 0.0000 (reduced coord) -0.14102 -0.02607 0.03140 0.20426 0.60863 ETOT 7 -11.455325176658 -4.532E-10 2.438E-07 8.428E-10 prteigrs : about to open file t70o_DS1_EIG Fermi (or HOMO) energy (hartree) = 0.37698 Average Vxc (hartree)= -0.48646 Eigenvalues (hartree) for nkpt= 4 k points: kpt# 1, nband= 5, wtk= 0.03704, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.41441 0.37698 0.37698 0.37698 0.58262 kpt# 2, nband= 5, wtk= 0.29630, kpt= 0.3333 0.0000 0.0000 (reduced coord) -0.30323 0.03149 0.29172 0.29172 0.68070 kpt# 3, nband= 5, wtk= 0.22222, kpt= 0.3333 0.3333 0.0000 (reduced coord) -0.26616 0.11265 0.18127 0.18127 0.52795 kpt# 4, nband= 5, wtk= 0.44444, kpt= -0.3333 0.3333 0.0000 (reduced coord) -0.14102 -0.02606 0.03141 0.20427 0.60863 ETOT 8 -11.455325176667 -9.408E-12 1.648E-06 9.108E-13 prteigrs : about to open file t70o_DS1_EIG Fermi (or HOMO) energy (hartree) = 0.37698 Average Vxc (hartree)= -0.48646 Eigenvalues (hartree) for nkpt= 4 k points: kpt# 1, nband= 5, wtk= 0.03704, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.41442 0.37698 0.37698 0.37698 0.58262 kpt# 2, nband= 5, wtk= 0.29630, kpt= 0.3333 0.0000 0.0000 (reduced coord) -0.30323 0.03149 0.29172 0.29172 0.68070 kpt# 3, nband= 5, wtk= 0.22222, kpt= 0.3333 0.3333 0.0000 (reduced coord) -0.26617 0.11265 0.18126 0.18126 0.52794 kpt# 4, nband= 5, wtk= 0.44444, kpt= -0.3333 0.3333 0.0000 (reduced coord) -0.14102 -0.02607 0.03141 0.20427 0.60863 ETOT 9 -11.455325176653 1.461E-11 4.130E-08 2.648E-14 prteigrs : about to open file t70o_DS1_EIG Fermi (or HOMO) energy (hartree) = 0.37698 Average Vxc (hartree)= -0.48646 Eigenvalues (hartree) for nkpt= 4 k points: kpt# 1, nband= 5, wtk= 0.03704, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.41442 0.37698 0.37698 0.37698 0.58262 kpt# 2, nband= 5, wtk= 0.29630, kpt= 0.3333 0.0000 0.0000 (reduced coord) -0.30323 0.03149 0.29172 0.29172 0.68070 kpt# 3, nband= 5, wtk= 0.22222, kpt= 0.3333 0.3333 0.0000 (reduced coord) -0.26617 0.11265 0.18126 0.18126 0.52794 kpt# 4, nband= 5, wtk= 0.44444, kpt= -0.3333 0.3333 0.0000 (reduced coord) -0.14102 -0.02607 0.03141 0.20427 0.60863 ETOT 10 -11.455325176651 2.109E-12 2.822E-07 5.331E-15 prteigrs : about to open file t70o_DS1_EIG Fermi (or HOMO) energy (hartree) = 0.37698 Average Vxc (hartree)= -0.48646 Eigenvalues (hartree) for nkpt= 4 k points: kpt# 1, nband= 5, wtk= 0.03704, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.41442 0.37698 0.37698 0.37698 0.58262 kpt# 2, nband= 5, wtk= 0.29630, kpt= 0.3333 0.0000 0.0000 (reduced coord) -0.30323 0.03149 0.29172 0.29172 0.68070 kpt# 3, nband= 5, wtk= 0.22222, kpt= 0.3333 0.3333 0.0000 (reduced coord) -0.26617 0.11265 0.18126 0.18126 0.52794 kpt# 4, nband= 5, wtk= 0.44444, kpt= -0.3333 0.3333 0.0000 (reduced coord) -0.14102 -0.02607 0.03141 0.20427 0.60863 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -9.64724335E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -9.64724335E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -9.64724335E-05 sigma(2 1)= 0.00000000E+00 scprqt: WARNING - nstep= 10 was not enough SCF cycles to converge; maximum energy difference= 2.109E-12 exceeds toldfe= 1.000E-12 --- !ResultsGS iteration_state: {dtset: 1, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 3.3703263, 3.3703263, ] - [ 3.3703263, 0.0000000, 3.3703263, ] - [ 3.3703263, 3.3703263, 0.0000000, ] lattice_lengths: [ 4.76636, 4.76636, 4.76636, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 7.6567743E+01 convergence: {deltae: 2.109E-12, res2: 5.331E-15, residm: 2.822E-07, diffor: null, } etotal : -1.14553252E+01 entropy : 0.00000000E+00 fermie : 3.76980678E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -9.64724335E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -9.64724335E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -9.64724335E-05, ] pressure_GPa: 2.8383E+00 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C] - [ 2.5000E-01, 2.5000E-01, 2.5000E-01, C] 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 1.51317 2.68532739 2 1.51317 2.68532739 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.409585692735002 Compensation charge over fine fft grid = 0.409605039445257 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44842 -3.46664 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -3.46664 24.52594 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.08151 0.00000 0.00000 -0.05349 0.00000 0.00000 0.00000 0.00000 0.00000 -0.08151 0.00000 0.00000 -0.05349 0.00000 0.00000 0.00000 0.00000 0.00000 -0.08151 0.00000 0.00000 -0.05349 0.00000 0.00000 -0.05349 0.00000 0.00000 5.81661 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05349 0.00000 0.00000 5.81661 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05349 0.00000 0.00000 5.81661 Atom # 2 0.44842 -3.46664 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -3.46664 24.52594 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.08151 0.00000 0.00000 -0.05349 0.00000 0.00000 0.00000 0.00000 0.00000 -0.08151 0.00000 0.00000 -0.05349 0.00000 0.00000 0.00000 0.00000 0.00000 -0.08151 0.00000 0.00000 -0.05349 0.00000 0.00000 -0.05349 0.00000 0.00000 5.81661 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05349 0.00000 0.00000 5.81661 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05349 0.00000 0.00000 5.81661 Augmentation waves occupancies Rhoij: Atom # 1 1.68955 0.02293 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02293 0.00042 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.56513 0.00000 0.00000 0.04727 0.00000 0.00000 0.00000 0.00000 0.00000 1.56513 0.00000 0.00000 0.04727 0.00000 0.00000 0.00000 0.00000 0.00000 1.56513 0.00000 0.00000 0.04727 0.00000 0.00000 0.04727 0.00000 0.00000 0.00170 0.00000 0.00000 0.00000 0.00000 0.00000 0.04727 0.00000 0.00000 0.00170 0.00000 0.00000 0.00000 0.00000 0.00000 0.04727 0.00000 0.00000 0.00170 Atom # 2 1.68955 0.02293 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02293 0.00042 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.56513 0.00000 0.00000 0.04727 0.00000 0.00000 0.00000 0.00000 0.00000 1.56513 0.00000 0.00000 0.04727 0.00000 0.00000 0.00000 0.00000 0.00000 1.56513 0.00000 0.00000 0.04727 0.00000 0.00000 0.04727 0.00000 0.00000 0.00170 0.00000 0.00000 0.00000 0.00000 0.00000 0.04727 0.00000 0.00000 0.00170 0.00000 0.00000 0.00000 0.00000 0.00000 0.04727 0.00000 0.00000 0.00170 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 14.108E-09; max= 28.216E-08 0.0000 0.0000 0.0000 1 2.15538E-18 kpt; spin; max resid(k); each band: 2.12E-20 2.16E-18 2.83E-19 1.04E-18 9.88E-19 0.3333 0.0000 0.0000 1 2.82155E-07 kpt; spin; max resid(k); each band: 2.24E-19 1.63E-18 4.24E-20 1.23E-18 2.82E-07 0.3333 0.3333 0.0000 1 2.74595E-18 kpt; spin; max resid(k); each band: 1.72E-18 1.71E-19 1.45E-19 1.45E-19 2.75E-18 -0.3333 0.3333 0.0000 1 2.83451E-18 kpt; spin; max resid(k); each band: 1.90E-19 1.60E-18 1.58E-18 1.32E-19 2.83E-18 reduced coordinates (array xred) for 2 atoms 0.000000000000 0.000000000000 0.000000000000 0.250000000000 0.250000000000 0.250000000000 rms dE/dt= 0.0000E+00; 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 0.89174993186803 0.89174993186803 0.89174993186803 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= 6.740652601000 6.740652601000 6.740652601000 bohr = 3.566999727472 3.566999727472 3.566999727472 angstroms prteigrs : about to open file t70o_DS1_EIG Fermi (or HOMO) energy (hartree) = 0.37698 Average Vxc (hartree)= -0.48646 Eigenvalues (hartree) for nkpt= 4 k points: kpt# 1, nband= 5, wtk= 0.03704, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.41442 0.37698 0.37698 0.37698 0.58262 kpt# 2, nband= 5, wtk= 0.29630, kpt= 0.3333 0.0000 0.0000 (reduced coord) -0.30323 0.03149 0.29172 0.29172 0.68070 kpt# 3, nband= 5, wtk= 0.22222, kpt= 0.3333 0.3333 0.0000 (reduced coord) -0.26617 0.11265 0.18126 0.18126 0.52794 kpt# 4, nband= 5, wtk= 0.44444, kpt= -0.3333 0.3333 0.0000 (reduced coord) -0.14102 -0.02607 0.03141 0.20427 0.60863 Total charge density [el/Bohr^3] ) Maximum= 2.7676E-01 at reduced coord. 0.0625 0.0625 0.8125 )Next maximum= 2.7676E-01 at reduced coord. 0.1875 0.1875 0.4375 ) Minimum= 1.1842E-02 at reduced coord. 0.5000 0.5000 0.5000 )Next minimum= 1.1842E-02 at reduced coord. 0.7500 0.7500 0.7500 Integrated= 8.0000E+00 --- !EnergyTerms iteration_state : {dtset: 1, } comment : Components of total free energy in Hartree kinetic : 6.49678110959531E+00 hartree : 1.00712345933208E+00 xc : -4.25709524581427E+00 Ewald energy : -1.27864130979666E+01 psp_core : 9.33164515583050E-01 local_psp : -4.77555458676799E+00 spherical_terms : 1.92666883395327E+00 total_energy : -1.14553250120852E+01 total_energy_eV : -3.11715246144909E+02 ... --- !EnergyTermsDC iteration_state : {dtset: 1, } comment : '"Double-counting" decomposition of free energy' band_energy : 3.91647534422294E-01 Ewald energy : -1.27864130979666E+01 psp_core : 9.33164515583050E-01 xc_dc : -8.81762673031096E-01 spherical_terms : 8.88038544341784E-01 total_energy_dc : -1.14553251766506E+01 total_energy_dc_eV : -3.11715250622962E+02 ... ===> 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 -0.000000000226 -0.000000000226 -0.000000000226 2 0.000000000226 0.000000000226 0.000000000226 core charge xc contribution to reduced grads 1 0.000000000225 0.000000000225 0.000000000225 2 -0.000000000225 -0.000000000225 -0.000000000225 residual contribution to red. grads 1 0.000000000001 0.000000000001 0.000000000001 2 -0.000000000001 -0.000000000001 -0.000000000001 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -9.64724335E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -9.64724335E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -9.64724335E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 2.8383E+00 GPa] - sigma(1 1)= -2.83831651E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -2.83831651E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -2.83831651E+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: 4, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 117, } cutoff_energies: {ecut: 10.0, pawecutdg: 12.0, } 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: 17, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 1. Exchange-correlation functional for the present dataset will be: Hartree-Fock with mixing coefficient alpha=1 Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 3.3703263 3.3703263 G(1)= -0.1483536 0.1483536 0.1483536 R(2)= 3.3703263 0.0000000 3.3703263 G(2)= 0.1483536 -0.1483536 0.1483536 R(3)= 3.3703263 3.3703263 0.0000000 G(3)= 0.1483536 0.1483536 -0.1483536 Unit cell volume ucvol= 7.6567743E+01 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees Coarse grid specifications (used for wave-functions): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 10.000 => boxcut(ratio)= 2.07387 Fine grid specifications (used for densities): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16 ecut(hartree)= 12.000 => boxcut(ratio)= 2.15267 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/C.GGA_X_PBE+GGA_C_PBE-paw.xml - pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/C.GGA_X_PBE+GGA_C_PBE-paw.xml - pspatm : Reading pseudopotential header in XML form from /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/C.GGA_X_PBE+GGA_C_PBE-paw.xml Pseudopotential format is: paw10 basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1 Spheres core radius: rc_sph= 1.51316612 1 radial meshes are used: - mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 884 , AA= 0.20016E-02 BB= 0.12010E-01 Shapefunction is BESSEL type: shapef(r,l)=aa(1,l)*jl(q(1,l)*r)+aa(2,l)*jl(q(2,l)*r) Radius for shape functions = 1.51316612 mmax= 884 Radial grid used for partial waves is grid 1 Radial grid used for projectors is grid 1 Radial grid used for (t)core density is grid 1 Radial grid used for Vloc is grid 1 Radial grid used for pseudo valence density is grid 1 Mesh size for Vloc has been set to 767 to avoid numerical noise. Compensation charge density is not taken into account in XC energy/potential pspatm: atomic psp has been read and splines computed -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t70o_DS1_WFK P newkpt: treating 5 bands with npw= 113 for ikpt= 1 by node 0 P newkpt: treating 5 bands with npw= 117 for ikpt= 2 by node 0 P newkpt: treating 5 bands with npw= 113 for ikpt= 3 by node 0 P newkpt: treating 5 bands with npw= 116 for ikpt= 4 by node 0 _setup2: Arith. and geom. avg. npw (full set) are 115.519 115.508 ================================================================================ --- !BeginCycle iteration_state: {dtset: 2, } solver: {iscf: 17, nstep: 1, nline: 4, wfoptalg: 10, } tolerances: {toldfe: 1.00E-07, } ... iter Etot(hartree) deltaE(h) residm nres2 ETOT 1 -11.045496967265 -1.105E+01 1.265E-06 8.871E-02 prteigrs : about to open file t70o_DS2_EIG Fermi (or HOMO) energy (hartree) = 0.26040 Average Vxc (hartree)= 0.00000 Eigenvalues (hartree) for nkpt= 4 k points: kpt# 1, nband= 5, wtk= 0.03704, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.79803 0.26040 0.26040 0.26040 0.81633 kpt# 2, nband= 5, wtk= 0.29630, kpt= 0.3333 0.0000 0.0000 (reduced coord) -0.65303 -0.19006 0.15014 0.15026 0.93975 kpt# 3, nband= 5, wtk= 0.22222, kpt= 0.3333 0.3333 0.0000 (reduced coord) -0.60754 -0.08602 0.00547 0.00547 0.74036 kpt# 4, nband= 5, wtk= 0.44444, kpt= -0.3333 0.3333 0.0000 (reduced coord) -0.43947 -0.28000 -0.18008 0.03832 0.83797 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 2.84695278E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 2.84695278E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 2.84695278E-04 sigma(2 1)= 0.00000000E+00 scprqt: WARNING - nstep= 1 was not enough SCF cycles to converge; maximum energy difference= 1.105E+01 exceeds toldfe= 1.000E-07 --- !ResultsGS iteration_state: {dtset: 2, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 3.3703263, 3.3703263, ] - [ 3.3703263, 0.0000000, 3.3703263, ] - [ 3.3703263, 3.3703263, 0.0000000, ] lattice_lengths: [ 4.76636, 4.76636, 4.76636, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 7.6567743E+01 convergence: {deltae: -1.105E+01, res2: 8.871E-02, residm: 1.265E-06, diffor: null, } etotal : -1.10454970E+01 entropy : 0.00000000E+00 fermie : 2.60399665E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 2.84695278E-04, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 2.84695278E-04, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 2.84695278E-04, ] pressure_GPa: -8.3760E+00 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C] - [ 2.5000E-01, 2.5000E-01, 2.5000E-01, C] cartesian_forces: # hartree/bohr - [ 3.21690565E-20, 1.30267924E-20, 3.44728301E-20, ] - [ -3.21690565E-20, -1.30267924E-20, -3.44728301E-20, ] force_length_stats: {min: 4.89174972E-20, max: 4.89174972E-20, mean: 4.89174972E-20, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.51317 2.66511824 2 1.51317 2.66511824 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.409585708567295 Compensation charge over fine fft grid = 0.373076006255549 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.37418 -2.68848 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -2.68848 16.88153 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01267 0.00000 0.00000 -0.53492 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01267 0.00000 0.00000 -0.53492 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01267 0.00000 0.00000 -0.53492 0.00000 0.00000 -0.53492 0.00000 0.00000 8.60812 0.00000 0.00000 0.00000 0.00000 0.00000 -0.53492 0.00000 0.00000 8.60812 0.00000 0.00000 0.00000 0.00000 0.00000 -0.53492 0.00000 0.00000 8.60812 Atom # 2 0.37418 -2.68848 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -2.68848 16.88153 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01267 0.00000 0.00000 -0.53492 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01267 0.00000 0.00000 -0.53492 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01267 0.00000 0.00000 -0.53492 0.00000 0.00000 -0.53492 0.00000 0.00000 8.60812 0.00000 0.00000 0.00000 0.00000 0.00000 -0.53492 0.00000 0.00000 8.60812 0.00000 0.00000 0.00000 0.00000 0.00000 -0.53492 0.00000 0.00000 8.60812 Augmentation waves occupancies Rhoij: Atom # 1 1.73570 0.02931 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02931 0.00057 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.60856 0.00000 0.00000 0.05828 0.00000 0.00000 0.00000 0.00000 0.00000 1.60856 0.00000 0.00000 0.05828 0.00000 0.00000 0.00000 0.00000 0.00000 1.60856 0.00000 0.00000 0.05828 0.00000 0.00000 0.05828 0.00000 0.00000 0.00233 0.00000 0.00000 0.00000 0.00000 0.00000 0.05828 0.00000 0.00000 0.00233 0.00000 0.00000 0.00000 0.00000 0.00000 0.05828 0.00000 0.00000 0.00233 Atom # 2 1.73570 0.02931 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02931 0.00057 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.60856 0.00000 0.00000 0.05828 0.00000 0.00000 0.00000 0.00000 0.00000 1.60856 0.00000 0.00000 0.05828 0.00000 0.00000 0.00000 0.00000 0.00000 1.60856 0.00000 0.00000 0.05828 0.00000 0.00000 0.05828 0.00000 0.00000 0.00233 0.00000 0.00000 0.00000 0.00000 0.00000 0.05828 0.00000 0.00000 0.00233 0.00000 0.00000 0.00000 0.00000 0.00000 0.05828 0.00000 0.00000 0.00233 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 89.981E-09; max= 12.651E-07 0.0000 0.0000 0.0000 1 3.53209E-11 kpt; spin; max resid(k); each band: 3.53E-11 3.90E-12 3.90E-12 3.90E-12 3.54E-12 0.3333 0.0000 0.0000 1 8.17486E-08 kpt; spin; max resid(k); each band: 8.17E-08 2.33E-09 1.06E-08 2.58E-10 5.40E-09 0.3333 0.3333 0.0000 1 1.26509E-06 kpt; spin; max resid(k); each band: 1.27E-06 8.65E-10 5.69E-11 5.69E-11 3.58E-08 -0.3333 0.3333 0.0000 1 1.47624E-07 kpt; spin; max resid(k); each band: 1.18E-07 1.48E-07 1.04E-07 2.81E-11 2.77E-08 reduced coordinates (array xred) for 2 atoms 0.000000000000 0.000000000000 0.000000000000 0.250000000000 0.250000000000 0.250000000000 rms dE/dt= 2.9826E-19; max dE/dt= 5.3476E-19; 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 0.89174993186803 0.89174993186803 0.89174993186803 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 2 -0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 2.8242530E-20 3.4472830E-20 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= 1.4522892E-18 1.7726640E-18 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 6.740652601000 6.740652601000 6.740652601000 bohr = 3.566999727472 3.566999727472 3.566999727472 angstroms prteigrs : about to open file t70o_DS2_EIG Fermi (or HOMO) energy (hartree) = 0.26040 Average Vxc (hartree)= 0.00000 Eigenvalues (hartree) for nkpt= 4 k points: kpt# 1, nband= 5, wtk= 0.03704, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.79803 0.26040 0.26040 0.26040 0.81633 kpt# 2, nband= 5, wtk= 0.29630, kpt= 0.3333 0.0000 0.0000 (reduced coord) -0.65303 -0.19006 0.15014 0.15026 0.93975 kpt# 3, nband= 5, wtk= 0.22222, kpt= 0.3333 0.3333 0.0000 (reduced coord) -0.60754 -0.08602 0.00547 0.00547 0.74036 kpt# 4, nband= 5, wtk= 0.44444, kpt= -0.3333 0.3333 0.0000 (reduced coord) -0.43947 -0.28000 -0.18008 0.03832 0.83797 Total charge density [el/Bohr^3] ) Maximum= 2.7004E-01 at reduced coord. 0.0625 0.0625 0.8125 )Next maximum= 2.7004E-01 at reduced coord. 0.1875 0.1875 0.4375 ) Minimum= 1.1178E-02 at reduced coord. 0.5000 0.5000 0.5000 )Next minimum= 1.1178E-02 at reduced coord. 0.7500 0.7500 0.7500 Integrated= 8.0000E+00 --- !EnergyTerms iteration_state : {dtset: 2, } comment : Components of total free energy in Hartree kinetic : 6.49011222040983E+00 hartree : 1.00712343474672E+00 xc : -3.19112337148864E+00 Ewald energy : -1.27864130979666E+01 psp_core : 9.33164515583050E-01 local_psp : -4.77555453237402E+00 spherical_terms : 1.27696821352771E+00 total_energy : -1.10457226175620E+01 total_energy_eV : -3.00569398157563E+02 ... --- !EnergyTermsDC iteration_state : {dtset: 2, } comment : '"Double-counting" decomposition of free energy' band_energy : -1.39176906464100E+00 Ewald energy : -1.27864130979666E+01 psp_core : 9.33164515583050E-01 xc_dc : 2.17723884314094E+00 spherical_terms : 2.22818366182535E-02 total_energy_dc : -1.10454969672654E+01 total_energy_dc_eV : -3.00563257900724E+02 ... ===> 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)= 2.84695278E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 2.84695278E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 2.84695278E-04 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -8.3760E+00 GPa] - sigma(1 1)= 8.37602285E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 8.37602285E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 8.37602285E+00 sigma(2 1)= 0.00000000E+00 == END DATASET(S) ============================================================== ================================================================================ -outvars: echo values of variables after computation -------- acell 6.7406526010E+00 6.7406526010E+00 6.7406526010E+00 Bohr amu 1.20110000E+01 diemac 1.20000000E+01 ecut 1.00000000E+01 Hartree etotal1 -1.1455325177E+01 etotal2 -1.1045496967E+01 fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 fcart2 3.2169056519E-20 1.3026792419E-20 3.4472830098E-20 -3.2169056519E-20 -1.3026792419E-20 -3.4472830098E-20 - fftalg 312 getwfk1 0 getwfk2 -1 istwfk 1 0 0 0 ixc1 11 ixc2 40 jdtset 1 2 kpt 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.33333333E-01 0.00000000E+00 0.00000000E+00 3.33333333E-01 3.33333333E-01 0.00000000E+00 -3.33333333E-01 3.33333333E-01 0.00000000E+00 kptns_hf2 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.33333333E-01 0.00000000E+00 0.00000000E+00 -3.33333333E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.33333333E-01 0.00000000E+00 3.33333333E-01 3.33333333E-01 0.00000000E+00 -3.33333333E-01 3.33333333E-01 0.00000000E+00 0.00000000E+00 -3.33333333E-01 0.00000000E+00 3.33333333E-01 -3.33333333E-01 0.00000000E+00 -3.33333333E-01 -3.33333333E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.33333333E-01 3.33333333E-01 0.00000000E+00 3.33333333E-01 -3.33333333E-01 0.00000000E+00 3.33333333E-01 0.00000000E+00 3.33333333E-01 3.33333333E-01 3.33333333E-01 3.33333333E-01 3.33333333E-01 -3.33333333E-01 3.33333333E-01 3.33333333E-01 0.00000000E+00 -3.33333333E-01 3.33333333E-01 3.33333333E-01 -3.33333333E-01 3.33333333E-01 -3.33333333E-01 -3.33333333E-01 3.33333333E-01 0.00000000E+00 0.00000000E+00 -3.33333333E-01 3.33333333E-01 0.00000000E+00 -3.33333333E-01 -3.33333333E-01 0.00000000E+00 -3.33333333E-01 0.00000000E+00 3.33333333E-01 -3.33333333E-01 3.33333333E-01 3.33333333E-01 -3.33333333E-01 -3.33333333E-01 3.33333333E-01 -3.33333333E-01 0.00000000E+00 -3.33333333E-01 -3.33333333E-01 3.33333333E-01 -3.33333333E-01 -3.33333333E-01 -3.33333333E-01 -3.33333333E-01 -3.33333333E-01 kptrlatt 3 0 0 0 3 0 0 0 3 kptrlen 1.42990835E+01 P mkmem 4 natom 2 nband 5 nbandhf 4 ndtset 2 ngfft 15 15 15 ngfftdg 16 16 16 nkpt 4 nkpthf 27 nstep1 10 nstep2 1 nsym 48 ntypat 1 occ 2.000000 2.000000 2.000000 2.000000 0.000000 pawecutdg 1.20000000E+01 Hartree 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 227 strten1 -9.6472433454E-05 -9.6472433454E-05 -9.6472433454E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten2 2.8469527814E-04 2.8469527814E-04 2.8469527814E-04 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 -1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0 0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1 -1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1 0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0 1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0 0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0 0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1 0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0 1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1 0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0 0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0 0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0 -1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1 0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0 1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1 0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0 tnons 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 toldfe1 1.00000000E-12 Hartree toldfe2 1.00000000E-07 Hartree typat 1 1 usefock1 0 usefock2 1 useylm 1 wtk 0.03704 0.29630 0.22222 0.44444 xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 8.9174993187E-01 8.9174993187E-01 8.9174993187E-01 xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.6851631502E+00 1.6851631502E+00 1.6851631502E+00 xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.5000000000E-01 2.5000000000E-01 2.5000000000E-01 znucl 6.00000 ================================================================================ - 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] Implementation of the Projector Augmented-Wave Method in the ABINIT code. - M. Torrent, F. Jollet, F. Bottin, G. Zerah, and X. Gonze Comput. Mat. Science 42, 337, (2008). - Comment: PAW calculations. Strong suggestion to cite this paper. - DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#torrent2008 - - [2] 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 - - [3] 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 - - [4] 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: - - [5] 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= 10.4 wall= 10.5 ================================================================================ Calculation completed. .Delivered 16 WARNINGs and 3 COMMENTs to log file. +Overall time at end (sec) : cpu= 10.4 wall= 10.5