.Version 9.11.1 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 : Tue 11 Jul 2023. - ( at 22h30 ) - input file -> /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze2/tests/TestBot_MPI4/mpiio_t69_MPI4/t69.abi - output file -> t69_MPI4.abo - root for input files -> t69_MPI4i - root for output files -> t69_MPI4o 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 = 0 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 10 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 24 n1xccc = 0 ntypat = 2 occopt = 1 xclevel = 1 - mband = 4 mffmem = 1 mkmem = 1 mpw = 22 nfft = 1000 nkpt = 2 ================================================================================ P This job should need less than 0.930 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.005 Mbytes ; DEN or POT disk file : 0.010 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 = 0 ionmov = 0 iscf = -2 lmnmax = 2 lnmax = 2 mgfft = 10 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 24 n1xccc = 0 ntypat = 2 occopt = 1 xclevel = 1 - mband = 4 mffmem = 1 mkmem = 8 mpw = 43 nfft = 1000 nkpt = 32 ================================================================================ P This job should need less than 0.822 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.086 Mbytes ; DEN or POT disk file : 0.010 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 (RF). intxc = 0 iscf = -3 lmnmax = 2 lnmax = 2 mgfft = 10 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 24 n1xccc = 0 ntypat = 2 occopt = 1 xclevel = 1 - mband = 4 mffmem = 1 mkmem = 8 - mkqmem = 8 mk1mem = 8 mpw = 43 nfft = 1000 nkpt = 32 ================================================================================ P This job should need less than 0.879 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.086 Mbytes ; DEN or POT disk file : 0.010 Mbytes. ================================================================================ DATASET 4 : space group F-4 3 m (#216); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 4 (RF). intxc = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 10 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 24 n1xccc = 0 ntypat = 2 occopt = 1 xclevel = 1 - mband = 4 mffmem = 1 mkmem = 8 - mkqmem = 8 mk1mem = 8 mpw = 43 nfft = 1000 nkpt = 32 ================================================================================ P This job should need less than 0.887 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.086 Mbytes ; DEN or POT disk file : 0.010 Mbytes. ================================================================================ -------------------------------------------------------------------------------- ------------- Echo of variables that govern the present computation ------------ -------------------------------------------------------------------------------- - - outvars: echo of selected default values - iomode0 = 0 , fftalg0 =312 , wfoptalg0 = 0 - - outvars: echo of global parameters not present in the input file - max_nthreads = 0 - -outvars: echo values of preprocessed input variables -------- - iomode1 1 - iomode2 0 - iomode3 0 - iomode4 0 acell 1.0600000000E+01 1.0600000000E+01 1.0600000000E+01 Bohr amu 6.97200000E+01 7.49216000E+01 autoparal1 1 autoparal2 1 autoparal3 0 autoparal4 0 bandpp1 2 bandpp2 1 bandpp3 1 bandpp4 1 densfor_pred1 6 densfor_pred2 2 densfor_pred3 2 densfor_pred4 2 diemac 6.00000000E+00 ecut 2.00000000E+00 Hartree - fftalg 312 getddk1 0 getddk2 0 getddk3 3 getddk4 3 getden1 0 getden2 1 getden3 0 getden4 0 getwfk1 0 getwfk2 1 getwfk3 2 getwfk4 2 iscf1 7 iscf2 -2 iscf3 -3 iscf4 7 ixc 3 jdtset 1 2 3 4 kpt1 -2.50000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 0.00000000E+00 0.00000000E+00 kpt2 -2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 -2.50000000E-01 -2.50000000E-01 2.50000000E-01 -2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 2.50000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 2.50000000E-01 5.00000000E-01 -2.50000000E-01 5.00000000E-01 -2.50000000E-01 -2.50000000E-01 -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 0.00000000E+00 2.50000000E-01 0.00000000E+00 2.50000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 -2.50000000E-01 2.50000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 -2.50000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 -2.50000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 2.50000000E-01 2.50000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 kpt3 -2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 -2.50000000E-01 -2.50000000E-01 2.50000000E-01 -2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 2.50000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 2.50000000E-01 5.00000000E-01 -2.50000000E-01 5.00000000E-01 -2.50000000E-01 -2.50000000E-01 -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 0.00000000E+00 2.50000000E-01 0.00000000E+00 2.50000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 -2.50000000E-01 2.50000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 -2.50000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 -2.50000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 2.50000000E-01 2.50000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 kpt4 -2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 -2.50000000E-01 -2.50000000E-01 2.50000000E-01 -2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 2.50000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 2.50000000E-01 5.00000000E-01 -2.50000000E-01 5.00000000E-01 -2.50000000E-01 -2.50000000E-01 -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 0.00000000E+00 2.50000000E-01 0.00000000E+00 2.50000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 -2.50000000E-01 2.50000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 -2.50000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 -2.50000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 2.50000000E-01 2.50000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 kptopt1 1 kptopt2 3 kptopt3 3 kptopt4 3 kptrlatt 2 -2 2 -2 2 2 -2 -2 2 kptrlen 2.12000000E+01 P mkmem1 1 P mkmem2 8 P mkmem3 8 P mkmem4 8 P mkqmem1 1 P mkqmem2 8 P mkqmem3 8 P mkqmem4 8 P mk1mem1 1 P mk1mem2 8 P mk1mem3 8 P mk1mem4 8 natom 2 nband1 4 nband2 4 nband3 4 nband4 4 ndtset 4 ngfft 10 10 10 nkpt1 2 nkpt2 32 nkpt3 32 nkpt4 32 - npband1 2 - npband2 1 - npband3 1 - npband4 1 - np_spkpt1 2 - np_spkpt2 4 - np_spkpt3 1 - np_spkpt4 1 - nppert1 1 - nppert2 1 - nppert3 1 - nppert4 2 nqpt1 0 nqpt2 0 nqpt3 1 nqpt4 1 nstep 50 nsym 24 ntypat 2 occ1 2.000000 2.000000 2.000000 2.000000 occ3 2.000000 2.000000 2.000000 2.000000 occ4 2.000000 2.000000 2.000000 2.000000 optdriver1 0 optdriver2 0 optdriver3 1 optdriver4 1 ortalg1 -2 ortalg2 2 ortalg3 2 ortalg4 2 paral_kgb1 1 paral_kgb2 0 paral_kgb3 0 paral_kgb4 0 paral_rf1 0 paral_rf2 0 paral_rf3 0 paral_rf4 1 prtpot1 0 prtpot2 0 prtpot3 1 prtpot4 1 rfdir1 1 1 1 rfdir2 1 1 1 rfdir3 1 0 0 rfdir4 1 1 1 rfelfd1 0 rfelfd2 0 rfelfd3 2 rfelfd4 3 rfphon1 0 rfphon2 0 rfphon3 0 rfphon4 1 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 shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01 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 tolwfr1 1.00000000E-22 tolwfr2 1.00000000E-22 tolwfr3 1.00000000E-22 tolwfr4 1.00000000E-16 typat 1 2 wfoptalg1 114 wfoptalg2 0 wfoptalg3 0 wfoptalg4 0 wtk1 0.75000 0.25000 wtk2 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 wtk3 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 wtk4 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.4023196028E+00 1.4023196028E+00 1.4023196028E+00 xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.6500000000E+00 2.6500000000E+00 2.6500000000E+00 xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.5000000000E-01 2.5000000000E-01 2.5000000000E-01 znucl 31.00000 33.00000 ================================================================================ chkinp: Checking input parameters for consistency, jdtset= 1. chkinp: Checking input parameters for consistency, jdtset= 2. chkinp: Checking input parameters for consistency, jdtset= 3. chkinp: Checking input parameters for consistency, jdtset= 4. ================================================================================ == DATASET 1 ================================================================== - mpi_nproc: 4, 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: 22, } cutoff_energies: {ecut: 2.0, 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: 1, } ... Exchange-correlation functional for the present dataset will be: LDA: old Teter (4/91) fit to Ceperley-Alder data - ixc=3 Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.3000000 5.3000000 G(1)= -0.0943396 0.0943396 0.0943396 R(2)= 5.3000000 0.0000000 5.3000000 G(2)= 0.0943396 -0.0943396 0.0943396 R(3)= 5.3000000 5.3000000 0.0000000 G(3)= 0.0943396 0.0943396 -0.0943396 Unit cell volume ucvol= 2.9775400E+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= 10 10 10 ecut(hartree)= 2.000 => boxcut(ratio)= 2.11655 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze2/tests/Psps_for_tests/31ga.SGS_mod - pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze2/tests/Psps_for_tests/31ga.SGS_mod - pspot from prpsa - Bachelet or Stumpf table ( !! OLD, only for tests ) - 31.00000 3.00000 900101 znucl, zion, pspdat 5 3 2 2 267 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well 3.225807E-04 4.879035E-02 r1 and al (Hamman grid) 0 0.000 0.000 1 1.2712000 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 1 0.000 0.000 1 1.4316000 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 1.4889000 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg pspatm : epsatm= 19.73612150 --- l ekb(1:nproj) --> 0 9.397339 1 -0.525725 pspatm: atomic psp has been read and splines computed - pspini: atom type 2 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze2/tests/Psps_for_tests/33as.SGS_mod - pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze2/tests/Psps_for_tests/33as.SGS_mod - pspot from prpsa - Bachelet or Stumpf table ( !! OLD, for testing purposes only ) - 33.00000 5.00000 900101 znucl, zion, pspdat 5 3 2 2 269 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well 3.030304E-04 4.879035E-02 r1 and al (Hamman grid) 0 0.000 0.000 1 1.0000000 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 1 0.000 0.000 1 1.0000000 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 1.0000000 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg pspatm : epsatm= 26.05495600 --- l ekb(1:nproj) --> 0 9.019459 1 -0.908274 pspatm: atomic psp has been read and splines computed 3.66328620E+02 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 21.250 21.246 ================================================================================ --- !BeginCycle iteration_state: {dtset: 1, } solver: {iscf: 7, nstep: 50, nline: 4, wfoptalg: 114, } tolerances: {tolwfr: 1.00E-22, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -8.3576545617625 -8.358E+00 8.779E-07 4.845E-01 ETOT 2 -8.3602085498479 -2.554E-03 5.995E-10 1.474E-02 ETOT 3 -8.3602776724121 -6.912E-05 6.907E-09 7.384E-04 ETOT 4 -8.3602806308453 -2.958E-06 6.921E-11 1.016E-05 ETOT 5 -8.3602806601976 -2.935E-08 1.663E-12 5.925E-08 ETOT 6 -8.3602806603122 -1.145E-10 8.758E-15 7.298E-10 ETOT 7 -8.3602806603137 -1.538E-12 1.193E-16 1.739E-11 ETOT 8 -8.3602806603137 -4.263E-14 6.570E-18 3.023E-14 ETOT 9 -8.3602806603137 1.421E-14 2.020E-20 1.601E-16 ETOT 10 -8.3602806603137 -7.105E-15 1.370E-22 6.057E-20 ETOT 11 -8.3602806603137 -1.243E-14 2.853E-25 4.618E-22 At SCF step 11 max residual= 2.85E-25 < tolwfr= 1.00E-22 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.17275657E-03 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.17275657E-03 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.17275657E-03 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 1, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.3000000, 5.3000000, ] - [ 5.3000000, 0.0000000, 5.3000000, ] - [ 5.3000000, 5.3000000, 0.0000000, ] lattice_lengths: [ 7.49533, 7.49533, 7.49533, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.9775400E+02 convergence: {deltae: -1.243E-14, res2: 4.618E-22, residm: 2.853E-25, diffor: null, } etotal : -8.36028066E+00 entropy : 0.00000000E+00 fermie : -5.54537199E-03 cartesian_stress_tensor: # hartree/bohr^3 - [ 1.17275657E-03, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 1.17275657E-03, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 1.17275657E-03, ] pressure_GPa: -3.4504E+01 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Ga] - [ 2.5000E-01, 2.5000E-01, 2.5000E-01, As] 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 1.20972860 2 2.00000 2.09645748 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 43.322E-27; max= 28.529E-26 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 1.40231960276350 1.40231960276350 1.40231960276350 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= 10.600000000000 10.600000000000 10.600000000000 bohr = 5.609278411054 5.609278411054 5.609278411054 angstroms prteigrs : about to open file t69_MPI4o_DS1_EIG Fermi (or HOMO) energy (hartree) = -0.00555 Average Vxc (hartree)= -0.32267 Eigenvalues (hartree) for nkpt= 2 k points: kpt# 1, nband= 4, wtk= 0.75000, kpt= -0.2500 0.5000 0.0000 (reduced coord) -0.31094 -0.18061 -0.09069 -0.05318 prteigrs : prtvol=0 or 1, do not print more k-points. --- !EnergyTerms iteration_state : {dtset: 1, } comment : Components of total free energy in Hartree kinetic : 2.88491242288948E+00 hartree : 6.26860585454562E-01 xc : -2.35493132768634E+00 Ewald energy : -8.48789573682593E+00 psp_core : 1.23030629308494E+00 local_psp : -2.23913567473444E+00 non_local_psp : -2.03972224959970E-02 total_energy : -8.36028066031374E+00 total_energy_eV : -2.27494806225131E+02 band_energy : -1.19143653204217E+00 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.17275657E-03 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.17275657E-03 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.17275657E-03 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -3.4504E+01 GPa] - sigma(1 1)= 3.45036838E+01 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 3.45036838E+01 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 3.45036838E+01 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 2 ================================================================== - mpi_nproc: 4, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 2, } dimensions: {natom: 2, nkpt: 32, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 43, } cutoff_energies: {ecut: 2.0, 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: -2, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 1. mkfilename : getden/=0, take file _DEN from output of DATASET 1. Exchange-correlation functional for the present dataset will be: LDA: old Teter (4/91) fit to Ceperley-Alder data - ixc=3 Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.3000000 5.3000000 G(1)= -0.0943396 0.0943396 0.0943396 R(2)= 5.3000000 0.0000000 5.3000000 G(2)= 0.0943396 -0.0943396 0.0943396 R(3)= 5.3000000 5.3000000 0.0000000 G(3)= 0.0943396 0.0943396 -0.0943396 Unit cell volume ucvol= 2.9775400E+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= 10 10 10 ecut(hartree)= 2.000 => boxcut(ratio)= 2.11655 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t69_MPI4o_DS1_WFK ================================================================================ prteigrs : about to open file t69_MPI4o_DS2_EIG Non-SCF case, kpt 1 ( -0.25000 0.50000 0.00000), residuals and eigenvalues= 3.54E-25 5.17E-25 2.76E-25 1.93E-25 -3.1094E-01 -1.8061E-01 -9.0688E-02 -5.3181E-02 prteigrs : prtvol=0 or 1, do not print more k-points. --- !ResultsGS iteration_state: {dtset: 2, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.3000000, 5.3000000, ] - [ 5.3000000, 0.0000000, 5.3000000, ] - [ 5.3000000, 5.3000000, 0.0000000, ] lattice_lengths: [ 7.49533, 7.49533, 7.49533, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.9775400E+02 convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.572E-23, diffor: 0.000E+00, } etotal : -8.36028066E+00 entropy : 0.00000000E+00 fermie : -5.54537199E-03 cartesian_stress_tensor: null pressure_GPa: null xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Ga] - [ 2.5000E-01, 2.5000E-01, 2.5000E-01, As] cartesian_forces: null force_length_stats: {min: null, max: null, mean: null, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.20972860 2 2.00000 2.09645748 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 21.876E-24; max= 75.724E-24 reduced coordinates (array xred) for 2 atoms 0.000000000000 0.000000000000 0.000000000000 0.250000000000 0.250000000000 0.250000000000 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 2 1.40231960276350 1.40231960276350 1.40231960276350 length scales= 10.600000000000 10.600000000000 10.600000000000 bohr = 5.609278411054 5.609278411054 5.609278411054 angstroms prteigrs : about to open file t69_MPI4o_DS2_EIG Eigenvalues (hartree) for nkpt= 32 k points: kpt# 1, nband= 4, wtk= 0.03125, kpt= -0.2500 0.5000 0.0000 (reduced coord) -0.31094 -0.18061 -0.09069 -0.05318 prteigrs : prtvol=0 or 1, do not print more k-points. ================================================================================ == DATASET 3 ================================================================== - mpi_nproc: 4, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 3, } dimensions: {natom: 2, nkpt: 32, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 43, } cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 1, rfelfd: 2, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 2. mkfilename : getddk/=0, take file _1WF from output of DATASET 3. Exchange-correlation functional for the present dataset will be: LDA: old Teter (4/91) fit to Ceperley-Alder data - ixc=3 Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.3000000 5.3000000 G(1)= -0.0943396 0.0943396 0.0943396 R(2)= 5.3000000 0.0000000 5.3000000 G(2)= 0.0943396 -0.0943396 0.0943396 R(3)= 5.3000000 5.3000000 0.0000000 G(3)= 0.0943396 0.0943396 -0.0943396 Unit cell volume ucvol= 2.9775400E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees setup1 : take into account q-point for computing boxcut. getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 10 10 10 ecut(hartree)= 2.000 => boxcut(ratio)= 2.11655 -------------------------------------------------------------------------------- ==> initialize data related to q vector <== The list of irreducible perturbations for this q vector is: 1) idir= 1 ipert= 3 ================================================================================ -------------------------------------------------------------------------------- Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000 Perturbation : derivative vs k along direction 1 The set of symmetries contains only one element for this perturbation. symkpt : not enough symmetry to change the number of k points. -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- Initialisation of the first-order wave-functions : ireadwf= 0 --- !BeginCycle iteration_state: {dtset: 3, } solver: {iscf: -3, nstep: 50, nline: 4, wfoptalg: 0, } tolerances: {tolwfr: 1.00E-22, } ... iter 2DEtotal(Ha) deltaE(Ha) residm vres2 -ETOT 1 -10.611966091427 -1.061E+01 6.272E-02 0.000E+00 ETOT 2 -10.626365509238 -1.440E-02 7.961E-05 0.000E+00 ETOT 3 -10.626425824286 -6.032E-05 9.714E-07 0.000E+00 ETOT 4 -10.626426108436 -2.841E-07 2.131E-09 0.000E+00 ETOT 5 -10.626426110016 -1.580E-09 3.759E-11 0.000E+00 ETOT 6 -10.626426110026 -9.846E-12 8.480E-14 0.000E+00 ETOT 7 -10.626426110026 -6.040E-14 1.785E-15 0.000E+00 ETOT 8 -10.626426110026 5.329E-15 4.116E-18 0.000E+00 ETOT 9 -10.626426110026 -7.105E-15 8.632E-20 0.000E+00 ETOT 10 -10.626426110026 5.329E-15 2.160E-22 0.000E+00 ETOT 11 -10.626426110026 1.776E-15 8.375E-23 0.000E+00 At SCF step 11 max residual= 8.38E-23 < tolwfr= 1.00E-22 =>converged. ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 49.498E-24; max= 83.752E-24 dfpt_looppert : ek2= 1.6865112540E+01 f-sum rule ratio= 1.0651054134E+00 prteigrs : about to open file t69_MPI4t_1WF1_EIG Expectation of eigenvalue derivatives (hartree) for nkpt= 32 k points: (in case of degenerate eigenvalues, averaged derivative) kpt# 1, nband= 4, wtk= 0.03125, kpt= -0.2500 0.5000 0.0000 (reduced coord) -0.10821 -0.06129 0.23253 0.16771 prteigrs : prtvol=0 or 1, do not print more k-points. Eight components of 2nd-order total energy (hartree) are 1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions kin0= 2.09403967E+01 eigvalue= 1.68650314E+00 local= -1.48083383E+01 4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs kin1= -1.79631227E+01 Hartree= 0.00000000E+00 xc= 0.00000000E+00 7,8,9: eventually, occupation + non-local contributions edocc= 0.00000000E+00 enl0= 2.80786456E+00 enl1= -3.28972956E+00 1-9 gives the relaxation energy (to be shifted if some occ is /=2.0) erelax= -1.06264261E+01 No Ewald or frozen-wf contrib.: the relaxation energy is the total one 2DEtotal= -0.1062642611E+02 Ha. Also 2DEtotal= -0.289159759940E+03 eV ( non-var. 2DEtotal : -1.0626426110E+01 Ha) ================================================================================ ---- first-order wavefunction calculations are completed ---- Total localisation tensor (bohr^2) in cartesian coordinates WARNING : still subject to testing - especially symmetries. direction matrix element alpha beta real part imaginary part 1 1 0.0000000000 0.0000000000 1 2 0.0000000000 0.0000000000 1 3 0.0000000000 0.0000000000 2 1 0.0000000000 0.0000000000 2 2 1.7583509185 0.0000000000 2 3 1.7583509185 0.0000000000 3 1 0.0000000000 0.0000000000 3 2 1.7583509185 0.0000000000 3 3 1.7583509185 0.0000000000 WARNING : Localization tensor calculation (this does not apply to other properties). Not all d/dk perturbations were computed. So the localization tensor in reciprocal space is incomplete, and transformation to cartesian coordinates may be wrong. Check input variable rfdir. respfn : d/dk was computed, but no 2DTE, so no DDB output. ================================================================================ == DATASET 4 ================================================================== - mpi_nproc: 4, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 4, } dimensions: {natom: 2, nkpt: 32, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 43, } cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 1, rfelfd: 3, rfphon: 1, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 2. mkfilename : getddk/=0, take file _1WF from output of DATASET 3. Exchange-correlation functional for the present dataset will be: LDA: old Teter (4/91) fit to Ceperley-Alder data - ixc=3 Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.3000000 5.3000000 G(1)= -0.0943396 0.0943396 0.0943396 R(2)= 5.3000000 0.0000000 5.3000000 G(2)= 0.0943396 -0.0943396 0.0943396 R(3)= 5.3000000 5.3000000 0.0000000 G(3)= 0.0943396 0.0943396 -0.0943396 Unit cell volume ucvol= 2.9775400E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees setup1 : take into account q-point for computing boxcut. getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 10 10 10 ecut(hartree)= 2.000 => boxcut(ratio)= 2.11655 -------------------------------------------------------------------------------- ==> initialize data related to q vector <== The list of irreducible perturbations for this q vector is: 1) idir= 1 ipert= 1 2) idir= 1 ipert= 2 3) idir= 1 ipert= 4 ================================================================================ The perturbation idir= 2 ipert= 1 is symmetric of a previously calculated perturbation. So, its SCF calculation is not needed. The perturbation idir= 3 ipert= 1 is symmetric of a previously calculated perturbation. So, its SCF calculation is not needed. The perturbation idir= 2 ipert= 2 is symmetric of a previously calculated perturbation. So, its SCF calculation is not needed. The perturbation idir= 3 ipert= 2 is symmetric of a previously calculated perturbation. So, its SCF calculation is not needed. The perturbation idir= 2 ipert= 4 is symmetric of a previously calculated perturbation. So, its SCF calculation is not needed. The perturbation idir= 3 ipert= 4 is symmetric of a previously calculated perturbation. So, its SCF calculation is not needed. -------------------------------------------------------------------------------- Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000 Perturbation : displacement of atom 1 along direction 1 Found 2 symmetries that leave the perturbation invariant. symkpt : the number of k-points, thanks to the symmetries, is reduced to 20 . -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- Initialisation of the first-order wave-functions : ireadwf= 0 --- !BeginCycle iteration_state: {dtset: 4, } solver: {iscf: 7, nstep: 50, nline: 4, wfoptalg: 0, } tolerances: {tolwfr: 1.00E-16, } ... iter 2DEtotal(Ha) deltaE(Ha) residm vres2 -ETOT 1 7.2667345308996 -2.346E+01 4.201E-02 1.164E+02 ETOT 2 5.8516905025143 -1.415E+00 1.048E-03 1.009E+00 ETOT 3 5.8411796386418 -1.051E-02 3.507E-05 1.284E-02 ETOT 4 5.8410915347322 -8.810E-05 1.183E-07 1.416E-04 ETOT 5 5.8410907215147 -8.132E-07 1.764E-09 1.953E-06 ETOT 6 5.8410907022437 -1.927E-08 1.897E-11 2.873E-08 ETOT 7 5.8410907020514 -1.924E-10 7.269E-13 2.531E-10 ETOT 8 5.8410907020496 -1.783E-12 4.847E-15 3.077E-12 ETOT 9 5.8410907020496 -2.487E-14 9.804E-17 8.792E-15 At SCF step 9 max residual= 9.80E-17 < tolwfr= 1.00E-16 =>converged. -open ddk wf file :t69_MPI4o_DS3_1WF7 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 49.383E-18; max= 98.040E-18 Thirteen components of 2nd-order total energy (hartree) are 1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions kin0= 1.79849291E+01 eigvalue= 2.19533544E+00 local= -7.60186165E+00 4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs loc psp = -2.13395254E+01 Hartree= 3.96788344E+00 xc= -1.64120278E+00 note that "loc psp" includes a xc core correction that could be resolved 7,8,9: eventually, occupation + non-local contributions edocc= 0.00000000E+00 enl0= 9.98012934E+00 enl1= -2.84309003E+01 1-9 gives the relaxation energy (to be shifted if some occ is /=2.0) erelax= -2.48852128E+01 10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald fr.local= 2.68668125E+00 fr.nonlo= 1.61845557E+01 Ewald= 1.18550666E+01 13,14 Frozen wf xc core corrections (1) and (2) frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00 Resulting in : 2DEtotal= 0.5841090702E+01 Ha. Also 2DEtotal= 0.158944161255E+03 eV (2DErelax= -2.4885212835E+01 Ha. 2DEnonrelax= 3.0726303537E+01 Ha) ( non-var. 2DEtotal : 5.8410906938E+00 Ha) -------------------------------------------------------------------------------- Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000 Perturbation : displacement of atom 2 along direction 1 Found 2 symmetries that leave the perturbation invariant. symkpt : the number of k-points, thanks to the symmetries, is reduced to 20 . -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- Initialisation of the first-order wave-functions : ireadwf= 0 --- !BeginCycle iteration_state: {dtset: 4, } solver: {iscf: 7, nstep: 50, nline: 4, wfoptalg: 0, } tolerances: {tolwfr: 1.00E-16, } ... iter 2DEtotal(Ha) deltaE(Ha) residm vres2 -ETOT 1 22.018963427331 -9.337E+01 2.985E-01 1.112E+03 ETOT 2 5.9282810107282 -1.609E+01 4.886E-02 5.290E+00 ETOT 3 5.8404152919756 -8.787E-02 1.578E-04 1.595E-01 ETOT 4 5.8391576952876 -1.258E-03 4.503E-06 1.671E-03 ETOT 5 5.8391483510963 -9.344E-06 2.390E-08 1.068E-05 ETOT 6 5.8391482914961 -5.960E-08 6.501E-11 8.487E-08 ETOT 7 5.8391482909900 -5.061E-10 2.146E-12 2.265E-09 ETOT 8 5.8391482909735 -1.650E-11 2.447E-14 9.990E-12 ETOT 9 5.8391482909737 2.274E-13 3.151E-16 6.709E-14 ETOT 10 5.8391482909736 -1.563E-13 9.820E-17 2.252E-15 At SCF step 10 max residual= 9.82E-17 < tolwfr= 1.00E-16 =>converged. -open ddk wf file :t69_MPI4o_DS3_1WF7 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 51.587E-18; max= 98.195E-18 Thirteen components of 2nd-order total energy (hartree) are 1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions kin0= 1.04328398E+02 eigvalue= 8.90337638E+00 local= -6.05063007E+01 4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs loc psp = -9.94898449E+01 Hartree= 2.71758748E+01 xc= -1.08525445E+01 note that "loc psp" includes a xc core correction that could be resolved 7,8,9: eventually, occupation + non-local contributions edocc= 0.00000000E+00 enl0= 4.05059444E+01 enl1= -1.19619652E+02 1-9 gives the relaxation energy (to be shifted if some occ is /=2.0) erelax= -1.09554748E+02 10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald fr.local= 4.35791344E+01 fr.nonlo= 5.99596956E+01 Ewald= 1.18550666E+01 13,14 Frozen wf xc core corrections (1) and (2) frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00 Resulting in : 2DEtotal= 0.5839148291E+01 Ha. Also 2DEtotal= 0.158891305561E+03 eV (2DErelax= -1.0955474828E+02 Ha. 2DEnonrelax= 1.1539389657E+02 Ha) ( non-var. 2DEtotal : 5.8391483113E+00 Ha) -------------------------------------------------------------------------------- Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000 Perturbation : homogeneous electric field along direction 1 The set of symmetries contains only one element for this perturbation. symkpt : not enough symmetry to change the number of k points. -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- Initialisation of the first-order wave-functions : ireadwf= 0 - dfpt_looppert: read the DDK wavefunctions from file: t69_MPI4o_DS3_1WF7 --- !BeginCycle iteration_state: {dtset: 4, } solver: {iscf: 7, nstep: 50, nline: 4, wfoptalg: 0, } tolerances: {tolwfr: 1.00E-16, } ... iter 2DEtotal(Ha) deltaE(Ha) residm vres2 -ETOT 1 -160.61403927108 -1.606E+02 1.798E+00 4.489E+02 ETOT 2 -167.71822984991 -7.104E+00 1.347E-02 2.731E+00 ETOT 3 -167.76472219290 -4.649E-02 7.997E-05 2.505E-02 ETOT 4 -167.76497549137 -2.533E-04 1.392E-06 5.191E-04 ETOT 5 -167.76497890460 -3.413E-06 8.625E-09 7.366E-06 ETOT 6 -167.76497894493 -4.034E-08 7.880E-11 1.217E-07 ETOT 7 -167.76497894566 -7.270E-10 1.663E-12 1.673E-09 ETOT 8 -167.76497894567 -1.000E-11 2.205E-14 2.426E-11 ETOT 9 -167.76497894567 -1.990E-13 3.452E-16 1.188E-13 ETOT 10 -167.76497894567 2.842E-14 9.965E-17 7.468E-15 At SCF step 10 max residual= 9.97E-17 < tolwfr= 1.00E-16 =>converged. -open ddk wf file :t69_MPI4o_DS3_1WF7 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 56.918E-18; max= 99.654E-18 Seven components of 2nd-order total energy (hartree) are 1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions kin0= 3.92248001E+02 eigvalue= 2.59132103E+01 local= -2.75926101E+02 4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs dotwf= -3.35529958E+02 Hartree= 1.69901470E+01 xc= -9.71240320E+00 7,8,9: eventually, occupation + non-local contributions edocc= 0.00000000E+00 enl0= 1.82521250E+01 enl1= 0.00000000E+00 1-9 gives the relaxation energy (to be shifted if some occ is /=2.0) erelax= -1.67764979E+02 No Ewald or frozen-wf contrib.: the relaxation energy is the total one 2DEtotal= -0.1677649789E+03 Ha. Also 2DEtotal= -0.456511724036E+04 eV ( non-var. 2DEtotal : -1.6776497897E+02 Ha) ================================================================================ ---- first-order wavefunction calculations are completed ---- ==> Compute Derivative Database <== The violation of the charge neutrality conditions by the effective charges is as follows : atom electric field displacement direction 1 1 -0.520910 0.000000 1 2 -0.000000 0.000000 1 3 -0.000000 0.000000 2 1 -0.000000 0.000000 2 2 -0.520910 0.000000 2 3 0.000000 0.000000 3 1 0.000000 0.000000 3 2 0.000000 0.000000 3 3 -0.520910 0.000000 Effective charge tensors after imposition of the charge neutrality (if requested by user), and eventual restriction to some part : atom displacement 1 1 2.108043E+00 7.311469E-16 5.562327E-17 1 2 7.311469E-16 2.108043E+00 -6.602382E-17 1 3 -7.311469E-16 -7.311469E-16 2.108043E+00 2 1 -2.108043E+00 -7.311469E-16 -5.562327E-17 2 2 -7.311469E-16 -2.108043E+00 6.602382E-17 2 3 7.311469E-16 7.311469E-16 -2.108043E+00 Now, the imaginary part of the dynamical matrix is zeroed 2nd-order matrix (non-cartesian coordinates, masses not included, asr not included ) j1 j2 matrix element dir pert dir pert real part imaginary part 1 1 1 1 5.8410906911 0.0000000000 1 1 2 1 2.9205453455 0.0000000000 1 1 3 1 2.9205453455 0.0000000000 1 1 1 2 -5.8409265202 -0.0000000000 1 1 2 2 -2.9204632601 -0.0000000000 1 1 3 2 -2.9204632601 -0.0000000000 1 1 1 4 -7.2408178414 0.0000000000 1 1 2 4 0.0000000000 0.0000000000 1 1 3 4 0.0000000000 0.0000000000 2 1 1 1 2.9205453455 0.0000000000 2 1 2 1 5.8410906911 0.0000000000 2 1 3 1 2.9205453455 0.0000000000 2 1 1 2 -2.9204632601 -0.0000000000 2 1 2 2 -5.8409265202 0.0000000000 2 1 3 2 -2.9204632601 0.0000000000 2 1 1 4 0.0000000000 0.0000000000 2 1 2 4 -7.2408178414 0.0000000000 2 1 3 4 0.0000000000 0.0000000000 3 1 1 1 2.9205453455 0.0000000000 3 1 2 1 2.9205453455 0.0000000000 3 1 3 1 5.8410906911 0.0000000000 3 1 1 2 -2.9204632601 -0.0000000000 3 1 2 2 -2.9204632601 0.0000000000 3 1 3 2 -5.8409265202 -0.0000000000 3 1 1 4 0.0000000000 0.0000000000 3 1 2 4 0.0000000000 0.0000000000 3 1 3 4 -7.2408178414 0.0000000000 1 2 1 1 -5.8409264579 0.0000000000 1 2 2 1 -2.9204632290 0.0000000000 1 2 3 1 -2.9204632290 0.0000000000 1 2 1 2 5.8391483932 0.0000000000 1 2 2 2 2.9195741966 0.0000000000 1 2 3 2 2.9195741966 0.0000000000 1 2 1 4 -46.2976366447 0.0000000000 1 2 2 4 0.0000000000 0.0000000000 1 2 3 4 0.0000000000 0.0000000000 2 2 1 1 -2.9204632290 0.0000000000 2 2 2 1 -5.8409264579 -0.0000000000 2 2 3 1 -2.9204632290 -0.0000000000 2 2 1 2 2.9195741966 0.0000000000 2 2 2 2 5.8391483932 0.0000000000 2 2 3 2 2.9195741966 0.0000000000 2 2 1 4 -0.0000000000 0.0000000000 2 2 2 4 -46.2976366447 0.0000000000 2 2 3 4 0.0000000000 0.0000000000 3 2 1 1 -2.9204632290 0.0000000000 3 2 2 1 -2.9204632290 -0.0000000000 3 2 3 1 -5.8409264579 0.0000000000 3 2 1 2 2.9195741966 0.0000000000 3 2 2 2 2.9195741966 0.0000000000 3 2 3 2 5.8391483932 0.0000000000 3 2 1 4 0.0000000000 0.0000000000 3 2 2 4 -0.0000000000 0.0000000000 3 2 3 4 -46.2976366447 0.0000000000 1 4 1 1 -7.2408177994 0.0000000000 1 4 2 1 -0.0000000000 0.0000000000 1 4 3 1 0.0000000000 0.0000000000 1 4 1 2 -46.2976364606 0.0000000000 1 4 2 2 -0.0000000000 0.0000000000 1 4 3 2 0.0000000000 0.0000000000 1 4 1 4 -167.7649789732 0.0000000000 1 4 2 4 55.9216596577 0.0000000000 1 4 3 4 55.9216596577 0.0000000000 2 4 1 1 -0.0000000000 0.0000000000 2 4 2 1 -7.2408177994 0.0000000000 2 4 3 1 0.0000000000 0.0000000000 2 4 1 2 0.0000000000 0.0000000000 2 4 2 2 -46.2976364606 0.0000000000 2 4 3 2 -0.0000000000 0.0000000000 2 4 1 4 55.9216596577 0.0000000000 2 4 2 4 -167.7649789732 0.0000000000 2 4 3 4 55.9216596577 0.0000000000 3 4 1 1 0.0000000000 0.0000000000 3 4 2 1 0.0000000000 0.0000000000 3 4 3 1 -7.2408177994 0.0000000000 3 4 1 2 0.0000000000 0.0000000000 3 4 2 2 0.0000000000 0.0000000000 3 4 3 2 -46.2976364606 0.0000000000 3 4 1 4 55.9216596577 0.0000000000 3 4 2 4 55.9216596577 0.0000000000 3 4 3 4 -167.7649789732 0.0000000000 Dynamical matrix, in cartesian coordinates, if specified in the inputs, asr has been imposed j1 j2 matrix element dir pert dir pert real part imaginary part 1 1 1 1 0.1039680762 0.0000000000 1 1 2 1 0.0000000000 0.0000000000 1 1 3 1 -0.0000000000 0.0000000000 1 1 1 2 -0.1039680762 0.0000000000 1 1 2 2 -0.0000000000 0.0000000000 1 1 3 2 0.0000000000 0.0000000000 2 1 1 1 0.0000000000 0.0000000000 2 1 2 1 0.1039680762 0.0000000000 2 1 3 1 0.0000000000 0.0000000000 2 1 1 2 -0.0000000000 0.0000000000 2 1 2 2 -0.1039680762 0.0000000000 2 1 3 2 -0.0000000000 0.0000000000 3 1 1 1 0.0000000000 0.0000000000 3 1 2 1 0.0000000000 0.0000000000 3 1 3 1 0.1039680762 0.0000000000 3 1 1 2 -0.0000000000 0.0000000000 3 1 2 2 -0.0000000000 0.0000000000 3 1 3 2 -0.1039680762 0.0000000000 1 2 1 1 -0.1039680751 0.0000000000 1 2 2 1 -0.0000000000 0.0000000000 1 2 3 1 -0.0000000000 0.0000000000 1 2 1 2 0.1039680751 0.0000000000 1 2 2 2 0.0000000000 0.0000000000 1 2 3 2 0.0000000000 0.0000000000 2 2 1 1 -0.0000000000 0.0000000000 2 2 2 1 -0.1039680751 0.0000000000 2 2 3 1 -0.0000000000 0.0000000000 2 2 1 2 0.0000000000 0.0000000000 2 2 2 2 0.1039680751 0.0000000000 2 2 3 2 0.0000000000 0.0000000000 3 2 1 1 -0.0000000000 0.0000000000 3 2 2 1 -0.0000000000 0.0000000000 3 2 3 1 -0.1039680751 0.0000000000 3 2 1 2 0.0000000000 0.0000000000 3 2 2 2 0.0000000000 0.0000000000 3 2 3 2 0.1039680751 0.0000000000 Dielectric tensor, in cartesian coordinates, j1 j2 matrix element dir pert dir pert real part imaginary part 1 4 1 4 7.7171385362 -0.0000000000 1 4 2 4 0.0000000000 -0.0000000000 1 4 3 4 0.0000000000 -0.0000000000 2 4 1 4 0.0000000000 -0.0000000000 2 4 2 4 7.7171385362 -0.0000000000 2 4 3 4 0.0000000000 -0.0000000000 3 4 1 4 0.0000000000 -0.0000000000 3 4 2 4 0.0000000000 -0.0000000000 3 4 3 4 7.7171385362 -0.0000000000 Effective charges, in cartesian coordinates, (from electric field response) if specified in the inputs, charge neutrality has been imposed j1 j2 matrix element dir pert dir pert real part imaginary part 1 1 1 4 2.1080428870 0.0000000000 2 1 1 4 0.0000000000 0.0000000000 3 1 1 4 -0.0000000000 0.0000000000 1 2 1 4 -2.1080428870 0.0000000000 2 2 1 4 -0.0000000000 0.0000000000 3 2 1 4 0.0000000000 0.0000000000 1 1 2 4 0.0000000000 0.0000000000 2 1 2 4 2.1080428870 0.0000000000 3 1 2 4 -0.0000000000 0.0000000000 1 2 2 4 -0.0000000000 0.0000000000 2 2 2 4 -2.1080428870 0.0000000000 3 2 2 4 0.0000000000 0.0000000000 1 1 3 4 0.0000000000 0.0000000000 2 1 3 4 -0.0000000000 0.0000000000 3 1 3 4 2.1080428870 0.0000000000 1 2 3 4 -0.0000000000 0.0000000000 2 2 3 4 0.0000000000 0.0000000000 3 2 3 4 -2.1080428870 0.0000000000 Effective charges, in cartesian coordinates, (from phonon response) if specified in the inputs, charge neutrality has been imposed j1 j2 matrix element dir pert dir pert real part imaginary part 1 4 1 1 2.1080428757 0.0000000000 2 4 1 1 -0.0000000000 0.0000000000 3 4 1 1 -0.0000000000 0.0000000000 1 4 2 1 0.0000000000 0.0000000000 2 4 2 1 2.1080428757 0.0000000000 3 4 2 1 0.0000000000 0.0000000000 1 4 3 1 0.0000000000 0.0000000000 2 4 3 1 0.0000000000 0.0000000000 3 4 3 1 2.1080428757 0.0000000000 1 4 1 2 -2.1080428757 0.0000000000 2 4 1 2 0.0000000000 0.0000000000 3 4 1 2 0.0000000000 0.0000000000 1 4 2 2 0.0000000000 0.0000000000 2 4 2 2 -2.1080428757 0.0000000000 3 4 2 2 -0.0000000000 0.0000000000 1 4 3 2 0.0000000000 0.0000000000 2 4 3 2 -0.0000000000 0.0000000000 3 4 3 2 -2.1080428757 0.0000000000 Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.00000 Phonon energies in Hartree : 0.000000E+00 0.000000E+00 0.000000E+00 1.256708E-03 1.256708E-03 1.256708E-03 Phonon frequencies in cm-1 : - 0.000000E+00 0.000000E+00 0.000000E+00 2.758155E+02 2.758155E+02 - 2.758155E+02 Phonon at Gamma, with non-analyticity in the direction (cartesian coordinates) 1.00000 0.00000 0.00000 Phonon energies in Hartree : 0.000000E+00 0.000000E+00 0.000000E+00 1.256708E-03 1.256708E-03 1.395880E-03 Phonon frequencies in cm-1 : - 0.000000E+00 0.000000E+00 0.000000E+00 2.758155E+02 2.758155E+02 - 3.063604E+02 Phonon at Gamma, with non-analyticity in the direction (cartesian coordinates) 0.00000 1.00000 0.00000 Phonon energies in Hartree : 0.000000E+00 0.000000E+00 0.000000E+00 1.256708E-03 1.256708E-03 1.395880E-03 Phonon frequencies in cm-1 : - 0.000000E+00 0.000000E+00 0.000000E+00 2.758155E+02 2.758155E+02 - 3.063604E+02 Phonon at Gamma, with non-analyticity in the direction (cartesian coordinates) 0.00000 0.00000 1.00000 Phonon energies in Hartree : 0.000000E+00 0.000000E+00 0.000000E+00 1.256708E-03 1.256708E-03 1.395880E-03 Phonon frequencies in cm-1 : - 0.000000E+00 0.000000E+00 0.000000E+00 2.758155E+02 2.758155E+02 - 3.063604E+02 == END DATASET(S) ============================================================== ================================================================================ -outvars: echo values of variables after computation -------- - iomode1 1 - iomode2 0 - iomode3 0 - iomode4 0 acell 1.0600000000E+01 1.0600000000E+01 1.0600000000E+01 Bohr amu 6.97200000E+01 7.49216000E+01 autoparal1 1 autoparal2 1 autoparal3 0 autoparal4 0 bandpp1 2 bandpp2 1 bandpp3 1 bandpp4 1 densfor_pred1 6 densfor_pred2 2 densfor_pred3 2 densfor_pred4 2 diemac 6.00000000E+00 ecut 2.00000000E+00 Hartree etotal1 -8.3602806603E+00 etotal3 -1.0626426110E+01 etotal4 -1.6776497895E+02 fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 fcart4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 - fftalg 312 getddk1 0 getddk2 0 getddk3 3 getddk4 3 getden1 0 getden2 1 getden3 0 getden4 0 getwfk1 0 getwfk2 1 getwfk3 2 getwfk4 2 iscf1 7 iscf2 -2 iscf3 -3 iscf4 7 ixc 3 jdtset 1 2 3 4 kpt1 -2.50000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 0.00000000E+00 0.00000000E+00 kpt2 -2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 -2.50000000E-01 -2.50000000E-01 2.50000000E-01 -2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 2.50000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 2.50000000E-01 5.00000000E-01 -2.50000000E-01 5.00000000E-01 -2.50000000E-01 -2.50000000E-01 -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 0.00000000E+00 2.50000000E-01 0.00000000E+00 2.50000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 -2.50000000E-01 2.50000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 -2.50000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 -2.50000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 2.50000000E-01 2.50000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 kpt3 -2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 -2.50000000E-01 -2.50000000E-01 2.50000000E-01 -2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 2.50000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 2.50000000E-01 5.00000000E-01 -2.50000000E-01 5.00000000E-01 -2.50000000E-01 -2.50000000E-01 -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 0.00000000E+00 2.50000000E-01 0.00000000E+00 2.50000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 -2.50000000E-01 2.50000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 -2.50000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 -2.50000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 2.50000000E-01 2.50000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 kpt4 -2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 -2.50000000E-01 -2.50000000E-01 2.50000000E-01 -2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 2.50000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 2.50000000E-01 5.00000000E-01 -2.50000000E-01 5.00000000E-01 -2.50000000E-01 -2.50000000E-01 -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 0.00000000E+00 2.50000000E-01 0.00000000E+00 2.50000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 -2.50000000E-01 2.50000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 -2.50000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 -2.50000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 2.50000000E-01 2.50000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 kptopt1 1 kptopt2 3 kptopt3 3 kptopt4 3 kptrlatt 2 -2 2 -2 2 2 -2 -2 2 kptrlen 2.12000000E+01 P mkmem1 1 P mkmem2 8 P mkmem3 8 P mkmem4 8 P mkqmem1 1 P mkqmem2 8 P mkqmem3 8 P mkqmem4 8 P mk1mem1 1 P mk1mem2 8 P mk1mem3 8 P mk1mem4 8 natom 2 nband1 4 nband2 4 nband3 4 nband4 4 ndtset 4 ngfft 10 10 10 nkpt1 2 nkpt2 32 nkpt3 32 nkpt4 32 - npband1 2 - npband2 1 - npband3 1 - npband4 1 - np_spkpt1 2 - np_spkpt2 4 - np_spkpt3 1 - np_spkpt4 1 - nppert1 1 - nppert2 1 - nppert3 1 - nppert4 2 nqpt1 0 nqpt2 0 nqpt3 1 nqpt4 1 nstep 50 nsym 24 ntypat 2 occ1 2.000000 2.000000 2.000000 2.000000 occ3 2.000000 2.000000 2.000000 2.000000 occ4 2.000000 2.000000 2.000000 2.000000 optdriver1 0 optdriver2 0 optdriver3 1 optdriver4 1 ortalg1 -2 ortalg2 2 ortalg3 2 ortalg4 2 paral_kgb1 1 paral_kgb2 0 paral_kgb3 0 paral_kgb4 0 paral_rf1 0 paral_rf2 0 paral_rf3 0 paral_rf4 1 prtpot1 0 prtpot2 0 prtpot3 1 prtpot4 1 rfdir1 1 1 1 rfdir2 1 1 1 rfdir3 1 0 0 rfdir4 1 1 1 rfelfd1 0 rfelfd2 0 rfelfd3 2 rfelfd4 3 rfphon1 0 rfphon2 0 rfphon3 0 rfphon4 1 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 shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01 spgroup 216 strten1 1.1727565744E-03 1.1727565744E-03 1.1727565744E-03 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 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 tolwfr1 1.00000000E-22 tolwfr2 1.00000000E-22 tolwfr3 1.00000000E-22 tolwfr4 1.00000000E-16 typat 1 2 wfoptalg1 114 wfoptalg2 0 wfoptalg3 0 wfoptalg4 0 wtk1 0.75000 0.25000 wtk2 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 wtk3 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 wtk4 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125 xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.4023196028E+00 1.4023196028E+00 1.4023196028E+00 xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.6500000000E+00 2.6500000000E+00 2.6500000000E+00 xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.5000000000E-01 2.5000000000E-01 2.5000000000E-01 znucl 31.00000 33.00000 ================================================================================ - 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] Large scale ab initio calculations based on three levels of parallelization - F. Bottin, S. Leroux, A. Knyazev, G. Zerah, Comput. Mat. Science 42, 329, (2008). - Comment: in case LOBPCG algorithm is used (wfoptalg=4/14/114). - Strong suggestion to cite this paper in your publications. - This paper is also available at http://www.arxiv.org/abs/0707.3405 - DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#bottin2008 - - [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] First-principles responses of solids to atomic displacements and homogeneous electric fields:, - implementation of a conjugate-gradient algorithm. X. Gonze, Phys. Rev. B55, 10337 (1997). - Comment: Non-vanishing rfphon and/or rfelfd, in the norm-conserving case. - DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze1997 - - [4] Dynamical matrices, Born effective charges, dielectric permittivity tensors, and , - interatomic force constants from density-functional perturbation theory, - X. Gonze and C. Lee, Phys. Rev. B55, 10355 (1997). - Comment: Non-vanishing rfphon and/or rfelfd, in the norm-conserving case. - DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze1997a - - [5] 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 - - [6] 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 - - Proc. 0 individual time (sec): cpu= 1.3 wall= 1.4 ================================================================================ Calculation completed. .Delivered 2 WARNINGs and 0 COMMENTs to log file. +Overall time at end (sec) : cpu= 5.3 wall= 5.4