.Version 9.3.3 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 : Sun 13 Dec 2020. - ( at 20h50 ) - input file -> /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/torrent_beauty/tests/TestBot_MPI1/tutorial_tpaw1_5/tpaw1_5.abi - output file -> /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/torrent_beauty/tests/TestBot_MPI1/tutorial_tpaw1_5/tpaw1_5.abo - root for input files -> tpaw1_5i - root for output files -> tpaw1_5o - inpspheads : Reading pseudopotential header in XML form from - /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/torrent_beauty/tests/Psps_for_tests/Pseudodojo_paw_pw_standard/C.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 = 20 mpssoang = 2 mqgrid = 3001 natom = 2 nloc_mem = 2 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 1 ntypat = 1 occopt = 1 xclevel = 1 - mband = 6 mffmem = 1 mkmem = 110 mpw = 328 nfft = 8000 nkpt = 110 PAW method is used; the additional fine FFT grid is defined by: mgfftf= 30 nfftf = 27000 ================================================================================ P This job should need less than 11.276 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 3.305 Mbytes ; DEN or POT disk file : 0.208 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 = 20 mpssoang = 2 mqgrid = 3001 natom = 2 nloc_mem = 2 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 1 ntypat = 1 occopt = 1 xclevel = 1 - mband = 6 mffmem = 1 mkmem = 110 mpw = 328 nfft = 8000 nkpt = 110 PAW method is used; the additional fine FFT grid is defined by: mgfftf= 30 nfftf = 27000 ================================================================================ P This job should need less than 11.274 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 3.305 Mbytes ; DEN or POT disk file : 0.208 Mbytes. ================================================================================ DATASET 3 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 3. intxc = 0 ionmov = 0 iscf = 17 lmnmax = 8 lnmax = 4 mgfft = 20 mpssoang = 2 mqgrid = 3001 natom = 2 nloc_mem = 2 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 1 ntypat = 1 occopt = 1 xclevel = 1 - mband = 6 mffmem = 1 mkmem = 110 mpw = 328 nfft = 8000 nkpt = 110 PAW method is used; the additional fine FFT grid is defined by: mgfftf= 30 nfftf = 27000 ================================================================================ P This job should need less than 11.272 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 3.305 Mbytes ; DEN or POT disk file : 0.208 Mbytes. ================================================================================ DATASET 4 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 4. intxc = 0 ionmov = 0 iscf = 17 lmnmax = 8 lnmax = 4 mgfft = 20 mpssoang = 2 mqgrid = 3001 natom = 2 nloc_mem = 2 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 1 ntypat = 1 occopt = 1 xclevel = 1 - mband = 6 mffmem = 1 mkmem = 110 mpw = 331 nfft = 8000 nkpt = 110 PAW method is used; the additional fine FFT grid is defined by: mgfftf= 30 nfftf = 27000 ================================================================================ P This job should need less than 11.315 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 3.335 Mbytes ; DEN or POT disk file : 0.208 Mbytes. ================================================================================ DATASET 5 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 5. intxc = 0 ionmov = 0 iscf = 17 lmnmax = 8 lnmax = 4 mgfft = 20 mpssoang = 2 mqgrid = 3001 natom = 2 nloc_mem = 2 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 1 ntypat = 1 occopt = 1 xclevel = 1 - mband = 6 mffmem = 1 mkmem = 110 mpw = 331 nfft = 8000 nkpt = 110 PAW method is used; the additional fine FFT grid is defined by: mgfftf= 32 nfftf = 32768 ================================================================================ P This job should need less than 11.971 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 3.335 Mbytes ; DEN or POT disk file : 0.252 Mbytes. ================================================================================ DATASET 6 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 6. intxc = 0 ionmov = 0 iscf = 17 lmnmax = 8 lnmax = 4 mgfft = 20 mpssoang = 2 mqgrid = 3001 natom = 2 nloc_mem = 2 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 1 ntypat = 1 occopt = 1 xclevel = 1 - mband = 6 mffmem = 1 mkmem = 110 mpw = 331 nfft = 8000 nkpt = 110 PAW method is used; the additional fine FFT grid is defined by: mgfftf= 32 nfftf = 32768 ================================================================================ P This job should need less than 11.969 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 3.335 Mbytes ; DEN or POT disk file : 0.252 Mbytes. ================================================================================ DATASET 7 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 7. intxc = 0 ionmov = 0 iscf = 17 lmnmax = 8 lnmax = 4 mgfft = 20 mpssoang = 2 mqgrid = 3001 natom = 2 nloc_mem = 2 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 1 ntypat = 1 occopt = 1 xclevel = 1 - mband = 6 mffmem = 1 mkmem = 110 mpw = 331 nfft = 8000 nkpt = 110 PAW method is used; the additional fine FFT grid is defined by: mgfftf= 32 nfftf = 32768 ================================================================================ P This job should need less than 11.966 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 3.335 Mbytes ; DEN or POT disk file : 0.252 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 -------- acell1 6.6423873571E+00 6.6423873571E+00 6.6423873571E+00 Bohr acell2 6.6518359878E+00 6.6518359878E+00 6.6518359878E+00 Bohr acell3 6.6612846184E+00 6.6612846184E+00 6.6612846184E+00 Bohr acell4 6.6707332491E+00 6.6707332491E+00 6.6707332491E+00 Bohr acell5 6.6801818798E+00 6.6801818798E+00 6.6801818798E+00 Bohr acell6 6.6896305104E+00 6.6896305104E+00 6.6896305104E+00 Bohr acell7 6.6990791411E+00 6.6990791411E+00 6.6990791411E+00 Bohr amu 1.20110000E+01 ecut 2.00000000E+01 Hartree ecutsm 5.00000000E-01 Hartree - fftalg 312 getwfk -1 ixc -1012 jdtset 1 2 3 4 5 6 7 kpt -5.00000000E-02 -1.00000000E-01 0.00000000E+00 -5.00000000E-02 -2.00000000E-01 0.00000000E+00 -1.00000000E-01 -1.50000000E-01 0.00000000E+00 -5.00000000E-02 -1.50000000E-01 5.00000000E-02 -5.00000000E-02 -3.00000000E-01 0.00000000E+00 -1.00000000E-01 -2.50000000E-01 0.00000000E+00 -5.00000000E-02 -2.50000000E-01 5.00000000E-02 -1.50000000E-01 -2.00000000E-01 0.00000000E+00 -1.00000000E-01 -2.00000000E-01 5.00000000E-02 -5.00000000E-02 -2.00000000E-01 1.00000000E-01 -5.00000000E-02 -4.00000000E-01 0.00000000E+00 -1.00000000E-01 -3.50000000E-01 0.00000000E+00 -5.00000000E-02 -3.50000000E-01 5.00000000E-02 -1.50000000E-01 -3.00000000E-01 0.00000000E+00 -1.00000000E-01 -3.00000000E-01 5.00000000E-02 -5.00000000E-02 -3.00000000E-01 1.00000000E-01 -2.00000000E-01 -2.50000000E-01 0.00000000E+00 -1.50000000E-01 -2.50000000E-01 5.00000000E-02 -1.00000000E-01 -2.50000000E-01 1.00000000E-01 -5.00000000E-02 -2.50000000E-01 1.50000000E-01 -5.00000000E-02 5.00000000E-01 0.00000000E+00 -1.00000000E-01 -4.50000000E-01 0.00000000E+00 -5.00000000E-02 -4.50000000E-01 5.00000000E-02 -1.50000000E-01 -4.00000000E-01 0.00000000E+00 -1.00000000E-01 -4.00000000E-01 5.00000000E-02 -5.00000000E-02 -4.00000000E-01 1.00000000E-01 -2.00000000E-01 -3.50000000E-01 0.00000000E+00 -1.50000000E-01 -3.50000000E-01 5.00000000E-02 -1.00000000E-01 -3.50000000E-01 1.00000000E-01 -5.00000000E-02 -3.50000000E-01 1.50000000E-01 -2.50000000E-01 -3.00000000E-01 0.00000000E+00 -2.00000000E-01 -3.00000000E-01 5.00000000E-02 -1.50000000E-01 -3.00000000E-01 1.00000000E-01 -1.00000000E-01 -3.00000000E-01 1.50000000E-01 -5.00000000E-02 -3.00000000E-01 2.00000000E-01 -5.00000000E-02 4.00000000E-01 0.00000000E+00 -1.00000000E-01 4.50000000E-01 0.00000000E+00 -1.50000000E-01 5.00000000E-01 0.00000000E+00 -1.00000000E-01 5.00000000E-01 5.00000000E-02 -2.00000000E-01 -4.50000000E-01 0.00000000E+00 -1.50000000E-01 -4.50000000E-01 5.00000000E-02 -1.00000000E-01 -4.50000000E-01 1.00000000E-01 -5.00000000E-02 -4.50000000E-01 1.50000000E-01 -2.50000000E-01 -4.00000000E-01 0.00000000E+00 -2.00000000E-01 -4.00000000E-01 5.00000000E-02 -1.50000000E-01 -4.00000000E-01 1.00000000E-01 -1.00000000E-01 -4.00000000E-01 1.50000000E-01 -5.00000000E-02 -4.00000000E-01 2.00000000E-01 -3.00000000E-01 -3.50000000E-01 0.00000000E+00 -2.50000000E-01 -3.50000000E-01 5.00000000E-02 outvar_i_n : Printing only first 50 k-points. kptrlatt 10 -10 10 -10 10 10 -10 -10 10 kptrlen1 6.64238736E+01 kptrlen2 6.65183599E+01 kptrlen3 6.66128462E+01 kptrlen4 6.67073325E+01 kptrlen5 6.68018188E+01 kptrlen6 6.68963051E+01 kptrlen7 6.69907914E+01 P mkmem 110 natom 2 nband 6 ndtset 7 ngfft 20 20 20 ngfftdg1 30 30 30 ngfftdg2 30 30 30 ngfftdg3 30 30 30 ngfftdg4 30 30 30 ngfftdg5 32 32 32 ngfftdg6 32 32 32 ngfftdg7 32 32 32 nkpt 110 nstep 10 nsym 48 ntypat 1 occ 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 pawecutdg 5.00000000E+01 Hartree prtden 0 prteig 0 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 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 tolvrs 1.00000000E-10 typat 1 1 useylm 1 wtk 0.00600 0.00600 0.00600 0.01200 0.00600 0.00600 0.01200 0.00600 0.01200 0.01200 0.00600 0.00600 0.01200 0.00600 0.01200 0.01200 0.00600 0.01200 0.01200 0.01200 0.00600 0.00600 0.01200 0.00600 0.01200 0.01200 0.00600 0.01200 0.01200 0.01200 0.00600 0.01200 0.01200 0.01200 0.01200 0.00600 0.00600 0.00600 0.01200 0.00600 0.01200 0.01200 0.01200 0.00600 0.01200 0.01200 0.01200 0.01200 0.00600 0.01200 outvars : Printing only first 50 k-points. xangst1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 8.7875000000E-01 8.7875000000E-01 8.7875000000E-01 xangst2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 8.8000000000E-01 8.8000000000E-01 8.8000000000E-01 xangst3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 8.8125000000E-01 8.8125000000E-01 8.8125000000E-01 xangst4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 8.8250000000E-01 8.8250000000E-01 8.8250000000E-01 xangst5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 8.8375000000E-01 8.8375000000E-01 8.8375000000E-01 xangst6 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 8.8500000000E-01 8.8500000000E-01 8.8500000000E-01 xangst7 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 8.8625000000E-01 8.8625000000E-01 8.8625000000E-01 xcart1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.6605968393E+00 1.6605968393E+00 1.6605968393E+00 xcart2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.6629589969E+00 1.6629589969E+00 1.6629589969E+00 xcart3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.6653211546E+00 1.6653211546E+00 1.6653211546E+00 xcart4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.6676833123E+00 1.6676833123E+00 1.6676833123E+00 xcart5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.6700454699E+00 1.6700454699E+00 1.6700454699E+00 xcart6 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.6724076276E+00 1.6724076276E+00 1.6724076276E+00 xcart7 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.6747697853E+00 1.6747697853E+00 1.6747697853E+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. chkinp: Checking input parameters for consistency, jdtset= 3. chkinp: Checking input parameters for consistency, jdtset= 4. chkinp: Checking input parameters for consistency, jdtset= 5. chkinp: Checking input parameters for consistency, jdtset= 6. chkinp: Checking input parameters for consistency, jdtset= 7. ================================================================================ == DATASET 1 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 1, } dimensions: {natom: 2, nkpt: 110, mband: 6, nsppol: 1, nspinor: 1, nspden: 1, mpw: 328, } cutoff_energies: {ecut: 20.0, pawecutdg: 50.0, } 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, } ... Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 3.3211937 3.3211937 G(1)= -0.1505483 0.1505483 0.1505483 R(2)= 3.3211937 0.0000000 3.3211937 G(2)= 0.1505483 -0.1505483 0.1505483 R(3)= 3.3211937 3.3211937 0.0000000 G(3)= 0.1505483 0.1505483 -0.1505483 Unit cell volume ucvol= 7.3267708E+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= 20 20 20 ecut(hartree)= 20.000 => boxcut(ratio)= 2.11515 Fine grid specifications (used for densities): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30 ecut(hartree)= 50.000 => boxcut(ratio)= 2.00883 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/torrent_beauty/tests/Psps_for_tests/Pseudodojo_paw_pw_standard/C.xml - pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/torrent_beauty/tests/Psps_for_tests/Pseudodojo_paw_pw_standard/C.xml - pspatm : Reading pseudopotential header in XML form from /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/torrent_beauty/tests/Psps_for_tests/Pseudodojo_paw_pw_standard/C.xml Pseudopotential format is: paw10 basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1 Spheres core radius: rc_sph= 1.50736703 1 radial meshes are used: - mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=2001 , AA= 0.94549E-03 BB= 0.56729E-02 Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2 Radius for shape functions = 1.30052589 mmax= 2001 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 1756 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 7.04281371E+01 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 312.882 312.870 ================================================================================ --- !BeginCycle iteration_state: {dtset: 1, } solver: {iscf: 17, nstep: 10, nline: 4, wfoptalg: 10, } tolerances: {tolvrs: 1.00E-10, } ... iter Etot(hartree) deltaE(h) residm nres2 ETOT 1 -11.541889438687 -1.154E+01 1.636E-01 1.350E+01 ETOT 2 -11.530201799739 1.169E-02 2.638E-02 1.340E+00 ETOT 3 -11.527469535471 2.732E-03 6.195E-03 1.976E-02 ETOT 4 -11.527490828602 -2.129E-05 2.120E-03 8.686E-04 ETOT 5 -11.527489290255 1.538E-06 6.895E-04 1.114E-04 ETOT 6 -11.527489090872 1.994E-07 5.232E-04 1.500E-07 ETOT 7 -11.527489091372 -4.999E-10 1.897E-04 1.868E-09 ETOT 8 -11.527489091375 -3.308E-12 3.562E-04 8.280E-10 ETOT 9 -11.527489091373 1.865E-12 1.525E-04 5.018E-12 At SCF step 9 nres2 = 5.02E-12 < tolvrs= 1.00E-10 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -2.11548018E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -2.11548018E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -2.11548018E-04 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 1, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 3.3211937, 3.3211937, ] - [ 3.3211937, 0.0000000, 3.3211937, ] - [ 3.3211937, 3.3211937, 0.0000000, ] lattice_lengths: [ 4.69688, 4.69688, 4.69688, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 7.3267708E+01 convergence: {deltae: 1.865E-12, res2: 5.018E-12, residm: 1.525E-04, diffor: null, } etotal : -1.15274891E+01 entropy : 0.00000000E+00 fermie : 3.85278161E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -2.11548018E-04, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -2.11548018E-04, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -2.11548018E-04, ] pressure_GPa: 6.2240E+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 - [ -8.23414130E-30, 4.43376839E-30, 5.70055936E-30, ] - [ 8.23414130E-30, -4.43376839E-30, -5.70055936E-30, ] force_length_stats: {min: 1.09524318E-29, max: 1.09524318E-29, mean: 1.09524318E-29, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.50737 2.71601956 2 1.50737 2.74462274 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.274781927669236 Compensation charge over fine fft grid = 0.274780920518638 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.40688 -4.05846 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -4.05846 38.58562 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11404 0.00000 0.00000 0.34626 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11404 0.00000 0.00000 0.34626 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11404 0.00000 0.00000 0.34626 0.00000 0.00000 0.34626 0.00000 0.00000 1.72504 0.00000 0.00000 0.00000 0.00000 0.00000 0.34626 0.00000 0.00000 1.72504 0.00000 0.00000 0.00000 0.00000 0.00000 0.34626 0.00000 0.00000 1.72504 Atom # 2 0.40688 -4.05846 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -4.05846 38.58562 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11404 0.00000 0.00000 0.34626 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11404 0.00000 0.00000 0.34626 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11404 0.00000 0.00000 0.34626 0.00000 0.00000 0.34626 0.00000 0.00000 1.72504 0.00000 0.00000 0.00000 0.00000 0.00000 0.34626 0.00000 0.00000 1.72504 0.00000 0.00000 0.00000 0.00000 0.00000 0.34626 0.00000 0.00000 1.72504 Augmentation waves occupancies Rhoij: Atom # 1 1.76345 0.02032 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02032 0.00031 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.54558 0.00000 0.00000 0.04247 0.00000 0.00000 0.00000 0.00000 0.00000 1.54558 0.00000 0.00000 0.04247 0.00000 0.00000 0.00000 0.00000 0.00000 1.54558 0.00000 0.00000 0.04247 0.00000 0.00000 0.04247 0.00000 0.00000 0.00135 0.00000 0.00000 0.00000 0.00000 0.00000 0.04247 0.00000 0.00000 0.00135 0.00000 0.00000 0.00000 0.00000 0.00000 0.04247 0.00000 0.00000 0.00135 Atom # 2 1.76345 0.02032 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02032 0.00031 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.54558 0.00000 0.00000 0.04247 0.00000 0.00000 0.00000 0.00000 0.00000 1.54558 0.00000 0.00000 0.04247 0.00000 0.00000 0.00000 0.00000 0.00000 1.54558 0.00000 0.00000 0.04247 0.00000 0.00000 0.04247 0.00000 0.00000 0.00135 0.00000 0.00000 0.00000 0.00000 0.00000 0.04247 0.00000 0.00000 0.00135 0.00000 0.00000 0.00000 0.00000 0.00000 0.04247 0.00000 0.00000 0.00135 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 71.833E-08; max= 15.251E-05 reduced coordinates (array xred) for 2 atoms 0.000000000000 0.000000000000 0.000000000000 0.250000000000 0.250000000000 0.250000000000 rms dE/dt= 3.3128E-29; max dE/dt= 3.3658E-29; 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 0.87875000000000 0.87875000000000 0.87875000000000 cartesian forces (hartree/bohr) at end: 1 -0.00000000000000 0.00000000000000 0.00000000000000 2 0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 6.3233894E-30 8.2341413E-30 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00000000000000 0.00000000000000 0.00000000000000 2 0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 3.2516173E-28 4.2341653E-28 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 6.642387357093 6.642387357093 6.642387357093 bohr = 3.515000000000 3.515000000000 3.515000000000 angstroms Fermi (or HOMO) energy (hartree) = 0.38528 Average Vxc (hartree)= -0.50927 Eigenvalues (hartree) for nkpt= 110 k points: kpt# 1, nband= 6, wtk= 0.00600, kpt= -0.0500 -0.1000 0.0000 (reduced coord) -0.40554 0.34172 0.36022 0.37720 0.59980 0.63542 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 : 7.01662066851453E+00 hartree : 9.40873008548490E-01 xc : -4.32583600850423E+00 Ewald energy : -1.29755709916907E+01 psp_core : 9.61243900937553E-01 local_psp : -4.58123649702309E+00 spherical_terms : 1.43641732362336E+00 total_energy : -1.15274885955941E+01 total_energy_eV : -3.13678917116483E+02 ... --- !EnergyTermsDC iteration_state : {dtset: 1, } comment : '"Double-counting" decomposition of free energy' band_energy : 4.23756844779747E-01 Ewald energy : -1.29755709916907E+01 psp_core : 9.61243900937553E-01 xc_dc : -7.08141960076174E-01 spherical_terms : 7.71223114676514E-01 total_energy_dc : -1.15274890913731E+01 total_energy_dc_eV : -3.13678930607315E+02 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -2.11548018E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -2.11548018E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -2.11548018E-04 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 6.2240E+00 GPa] - sigma(1 1)= -6.22395653E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -6.22395653E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -6.22395653E+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: 110, mband: 6, nsppol: 1, nspinor: 1, nspden: 1, mpw: 328, } cutoff_energies: {ecut: 20.0, pawecutdg: 50.0, } 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. Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 3.3259180 3.3259180 G(1)= -0.1503344 0.1503344 0.1503344 R(2)= 3.3259180 0.0000000 3.3259180 G(2)= 0.1503344 -0.1503344 0.1503344 R(3)= 3.3259180 3.3259180 0.0000000 G(3)= 0.1503344 0.1503344 -0.1503344 Unit cell volume ucvol= 7.3580817E+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= 20 20 20 ecut(hartree)= 20.000 => boxcut(ratio)= 2.11214 Fine grid specifications (used for densities): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30 ecut(hartree)= 50.000 => boxcut(ratio)= 2.00598 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file tpaw1_5o_DS1_WFK _setup2: Arith. and geom. avg. npw (full set) are 314.388 314.377 ================================================================================ --- !BeginCycle iteration_state: {dtset: 2, } solver: {iscf: 17, nstep: 10, nline: 4, wfoptalg: 10, } tolerances: {tolvrs: 1.00E-10, } ... iter Etot(hartree) deltaE(h) residm nres2 ETOT 1 -11.527547072908 -1.153E+01 1.074E-04 1.564E-03 ETOT 2 -11.527544357614 2.715E-06 5.332E-05 9.240E-05 ETOT 3 -11.527544235421 1.222E-07 1.022E-04 5.547E-07 ETOT 4 -11.527544238965 -3.544E-09 2.448E-05 6.822E-09 ETOT 5 -11.527544238965 4.619E-13 4.756E-05 4.943E-10 ETOT 6 -11.527544238972 -7.395E-12 1.071E-05 3.920E-12 At SCF step 6 nres2 = 3.92E-12 < tolvrs= 1.00E-10 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.40931428E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -1.40931428E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -1.40931428E-04 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 2, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 3.3259180, 3.3259180, ] - [ 3.3259180, 0.0000000, 3.3259180, ] - [ 3.3259180, 3.3259180, 0.0000000, ] lattice_lengths: [ 4.70356, 4.70356, 4.70356, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 7.3580817E+01 convergence: {deltae: -7.395E-12, res2: 3.920E-12, residm: 1.071E-05, diffor: null, } etotal : -1.15275442E+01 entropy : 0.00000000E+00 fermie : 3.82898745E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -1.40931428E-04, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -1.40931428E-04, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -1.40931428E-04, ] pressure_GPa: 4.1463E+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 - [ 6.32495775E-31, -1.89748733E-30, 3.16247888E-30, ] - [ -6.32495775E-31, 1.89748733E-30, -3.16247888E-30, ] force_length_stats: {min: 3.74189547E-30, max: 3.74189547E-30, mean: 3.74189547E-30, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.50737 2.71812461 2 1.50737 2.67567508 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.273929573249924 Compensation charge over fine fft grid = 0.273928143114389 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.40703 -4.06033 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -4.06033 38.60932 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11420 0.00000 0.00000 0.34739 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11420 0.00000 0.00000 0.34739 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11420 0.00000 0.00000 0.34739 0.00000 0.00000 0.34739 0.00000 0.00000 1.71744 0.00000 0.00000 0.00000 0.00000 0.00000 0.34739 0.00000 0.00000 1.71744 0.00000 0.00000 0.00000 0.00000 0.00000 0.34739 0.00000 0.00000 1.71744 Atom # 2 0.40703 -4.06033 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -4.06033 38.60932 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11420 0.00000 0.00000 0.34739 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11420 0.00000 0.00000 0.34739 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11420 0.00000 0.00000 0.34739 0.00000 0.00000 0.34739 0.00000 0.00000 1.71744 0.00000 0.00000 0.00000 0.00000 0.00000 0.34739 0.00000 0.00000 1.71744 0.00000 0.00000 0.00000 0.00000 0.00000 0.34739 0.00000 0.00000 1.71744 Augmentation waves occupancies Rhoij: Atom # 1 1.76103 0.02021 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02021 0.00031 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.54104 0.00000 0.00000 0.04226 0.00000 0.00000 0.00000 0.00000 0.00000 1.54104 0.00000 0.00000 0.04226 0.00000 0.00000 0.00000 0.00000 0.00000 1.54104 0.00000 0.00000 0.04226 0.00000 0.00000 0.04226 0.00000 0.00000 0.00134 0.00000 0.00000 0.00000 0.00000 0.00000 0.04226 0.00000 0.00000 0.00134 0.00000 0.00000 0.00000 0.00000 0.00000 0.04226 0.00000 0.00000 0.00134 Atom # 2 1.76103 0.02021 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02021 0.00031 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.54104 0.00000 0.00000 0.04226 0.00000 0.00000 0.00000 0.00000 0.00000 1.54104 0.00000 0.00000 0.04226 0.00000 0.00000 0.00000 0.00000 0.00000 1.54104 0.00000 0.00000 0.04226 0.00000 0.00000 0.04226 0.00000 0.00000 0.00134 0.00000 0.00000 0.00000 0.00000 0.00000 0.04226 0.00000 0.00000 0.00134 0.00000 0.00000 0.00000 0.00000 0.00000 0.04226 0.00000 0.00000 0.00134 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 53.737E-09; max= 10.711E-06 reduced coordinates (array xred) for 2 atoms 0.000000000000 0.000000000000 0.000000000000 0.250000000000 0.250000000000 0.250000000000 rms dE/dt= 2.2916E-29; max dE/dt= 3.3658E-29; 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 0.88000000000000 0.88000000000000 0.88000000000000 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 -0.00000000000000 0.00000000000000 2 -0.00000000000000 0.00000000000000 -0.00000000000000 frms,max,avg= 2.1603844E-30 3.1624789E-30 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 -0.00000000000000 0.00000000000000 2 -0.00000000000000 0.00000000000000 -0.00000000000000 frms,max,avg= 1.1109142E-28 1.6262119E-28 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 6.651835987757 6.651835987757 6.651835987757 bohr = 3.520000000000 3.520000000000 3.520000000000 angstroms Fermi (or HOMO) energy (hartree) = 0.38290 Average Vxc (hartree)= -0.50849 Eigenvalues (hartree) for nkpt= 110 k points: kpt# 1, nband= 6, wtk= 0.00600, kpt= -0.0500 -0.1000 0.0000 (reduced coord) -0.40583 0.33949 0.35796 0.37483 0.59693 0.63235 prteigrs : prtvol=0 or 1, do not print more k-points. --- !EnergyTerms iteration_state : {dtset: 2, } comment : Components of total free energy in Hartree kinetic : 7.00512877659777E+00 hartree : 9.42986160482603E-01 xc : -4.32277255294797E+00 Ewald energy : -1.29571397828956E+01 psp_core : 9.57153506857296E-01 local_psp : -4.58979545690351E+00 spherical_terms : 1.43689671811267E+00 total_energy : -1.15275426306968E+01 total_energy_eV : -3.13680387486405E+02 ... --- !EnergyTermsDC iteration_state : {dtset: 2, } comment : '"Double-counting" decomposition of free energy' band_energy : 4.12446249413125E-01 Ewald energy : -1.29571397828956E+01 psp_core : 9.57153506857296E-01 xc_dc : -7.11118869686560E-01 spherical_terms : 7.71114657339421E-01 total_energy_dc : -1.15275442389724E+01 total_energy_dc_eV : -3.13680431249809E+02 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.40931428E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -1.40931428E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -1.40931428E-04 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 4.1463E+00 GPa] - sigma(1 1)= -4.14634506E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -4.14634506E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -4.14634506E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 3 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 3, } dimensions: {natom: 2, nkpt: 110, mband: 6, nsppol: 1, nspinor: 1, nspden: 1, mpw: 328, } cutoff_energies: {ecut: 20.0, pawecutdg: 50.0, } 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 2. Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 3.3306423 3.3306423 G(1)= -0.1501212 0.1501212 0.1501212 R(2)= 3.3306423 0.0000000 3.3306423 G(2)= 0.1501212 -0.1501212 0.1501212 R(3)= 3.3306423 3.3306423 0.0000000 G(3)= 0.1501212 0.1501212 -0.1501212 Unit cell volume ucvol= 7.3894817E+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= 20 20 20 ecut(hartree)= 20.000 => boxcut(ratio)= 2.10915 Fine grid specifications (used for densities): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30 ecut(hartree)= 50.000 => boxcut(ratio)= 2.00313 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file tpaw1_5o_DS2_WFK _setup2: Arith. and geom. avg. npw (full set) are 315.672 315.663 ================================================================================ --- !BeginCycle iteration_state: {dtset: 3, } solver: {iscf: 17, nstep: 10, nline: 4, wfoptalg: 10, } tolerances: {tolvrs: 1.00E-10, } ... iter Etot(hartree) deltaE(h) residm nres2 ETOT 1 -11.527580394421 -1.153E+01 7.144E-06 1.557E-03 ETOT 2 -11.527577674746 2.720E-06 2.914E-06 9.199E-05 ETOT 3 -11.527577551984 1.228E-07 4.004E-06 5.542E-07 ETOT 4 -11.527577555529 -3.545E-09 2.052E-06 6.808E-09 ETOT 5 -11.527577555529 3.482E-13 2.058E-06 4.950E-10 ETOT 6 -11.527577555536 -7.486E-12 1.912E-06 3.912E-12 At SCF step 6 nres2 = 3.91E-12 < tolvrs= 1.00E-10 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -7.15027383E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -7.15027383E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -7.15027383E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 3, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 3.3306423, 3.3306423, ] - [ 3.3306423, 0.0000000, 3.3306423, ] - [ 3.3306423, 3.3306423, 0.0000000, ] lattice_lengths: [ 4.71024, 4.71024, 4.71024, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 7.3894817E+01 convergence: {deltae: -7.486E-12, res2: 3.912E-12, residm: 1.912E-06, diffor: null, } etotal : -1.15275776E+01 entropy : 0.00000000E+00 fermie : 3.80530155E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -7.15027383E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -7.15027383E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -7.15027383E-05, ] pressure_GPa: 2.1037E+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 - [ -3.15799309E-30, 6.31598618E-31, 6.31598618E-31, ] - [ 3.15799309E-30, -6.31598618E-31, -6.31598618E-31, ] force_length_stats: {min: 3.28188269E-30, max: 3.28188269E-30, mean: 3.28188269E-30, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.50737 2.72022832 2 1.50737 2.67780872 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.273080147912839 Compensation charge over fine fft grid = 0.273078548019453 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.40717 -4.06221 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -4.06221 38.63296 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11436 0.00000 0.00000 0.34851 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11436 0.00000 0.00000 0.34851 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11436 0.00000 0.00000 0.34851 0.00000 0.00000 0.34851 0.00000 0.00000 1.70985 0.00000 0.00000 0.00000 0.00000 0.00000 0.34851 0.00000 0.00000 1.70985 0.00000 0.00000 0.00000 0.00000 0.00000 0.34851 0.00000 0.00000 1.70985 Atom # 2 0.40717 -4.06221 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -4.06221 38.63296 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11436 0.00000 0.00000 0.34851 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11436 0.00000 0.00000 0.34851 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11436 0.00000 0.00000 0.34851 0.00000 0.00000 0.34851 0.00000 0.00000 1.70985 0.00000 0.00000 0.00000 0.00000 0.00000 0.34851 0.00000 0.00000 1.70985 0.00000 0.00000 0.00000 0.00000 0.00000 0.34851 0.00000 0.00000 1.70985 Augmentation waves occupancies Rhoij: Atom # 1 1.75863 0.02010 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02010 0.00031 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.53653 0.00000 0.00000 0.04205 0.00000 0.00000 0.00000 0.00000 0.00000 1.53653 0.00000 0.00000 0.04205 0.00000 0.00000 0.00000 0.00000 0.00000 1.53653 0.00000 0.00000 0.04205 0.00000 0.00000 0.04205 0.00000 0.00000 0.00133 0.00000 0.00000 0.00000 0.00000 0.00000 0.04205 0.00000 0.00000 0.00133 0.00000 0.00000 0.00000 0.00000 0.00000 0.04205 0.00000 0.00000 0.00133 Atom # 2 1.75863 0.02010 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02010 0.00031 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.53653 0.00000 0.00000 0.04205 0.00000 0.00000 0.00000 0.00000 0.00000 1.53653 0.00000 0.00000 0.04205 0.00000 0.00000 0.00000 0.00000 0.00000 1.53653 0.00000 0.00000 0.04205 0.00000 0.00000 0.04205 0.00000 0.00000 0.00133 0.00000 0.00000 0.00000 0.00000 0.00000 0.04205 0.00000 0.00000 0.00133 0.00000 0.00000 0.00000 0.00000 0.00000 0.04205 0.00000 0.00000 0.00133 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 93.461E-10; max= 19.123E-07 reduced coordinates (array xred) for 2 atoms 0.000000000000 0.000000000000 0.000000000000 0.250000000000 0.250000000000 0.250000000000 rms dE/dt= 1.1131E-29; max dE/dt= 1.6829E-29; 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 0.88125000000000 0.88125000000000 0.88125000000000 cartesian forces (hartree/bohr) at end: 1 -0.00000000000000 0.00000000000000 0.00000000000000 2 0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 1.8947959E-30 3.1579931E-30 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00000000000000 0.00000000000000 0.00000000000000 2 0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 9.7434312E-29 1.6239052E-28 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 6.661284618422 6.661284618422 6.661284618422 bohr = 3.525000000000 3.525000000000 3.525000000000 angstroms Fermi (or HOMO) energy (hartree) = 0.38053 Average Vxc (hartree)= -0.50771 Eigenvalues (hartree) for nkpt= 110 k points: kpt# 1, nband= 6, wtk= 0.00600, kpt= -0.0500 -0.1000 0.0000 (reduced coord) -0.40610 0.33727 0.35572 0.37246 0.59407 0.62933 prteigrs : prtvol=0 or 1, do not print more k-points. --- !EnergyTerms iteration_state : {dtset: 3, } comment : Components of total free energy in Hartree kinetic : 6.99369261645281E+00 hartree : 9.45100564319356E-01 xc : -4.31971994235352E+00 Ewald energy : -1.29387608612178E+01 psp_core : 9.53086287775465E-01 local_psp : -4.59835595910731E+00 spherical_terms : 1.43738136890638E+00 total_energy : -1.15275759252246E+01 total_energy_eV : -3.13681293476581E+02 ... --- !EnergyTermsDC iteration_state : {dtset: 3, } comment : '"Double-counting" decomposition of free energy' band_energy : 4.01185003711580E-01 Ewald energy : -1.29387608612178E+01 psp_core : 9.53086287775465E-01 xc_dc : -7.14094622071936E-01 spherical_terms : 7.71006636266359E-01 total_energy_dc : -1.15275775555363E+01 total_energy_dc_eV : -3.13681337839620E+02 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -7.15027383E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -7.15027383E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -7.15027383E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 2.1037E+00 GPa] - sigma(1 1)= -2.10368284E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -2.10368284E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -2.10368284E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 4 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 4, } dimensions: {natom: 2, nkpt: 110, mband: 6, nsppol: 1, nspinor: 1, nspden: 1, mpw: 331, } cutoff_energies: {ecut: 20.0, pawecutdg: 50.0, } 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 3. Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 3.3353666 3.3353666 G(1)= -0.1499086 0.1499086 0.1499086 R(2)= 3.3353666 0.0000000 3.3353666 G(2)= 0.1499086 -0.1499086 0.1499086 R(3)= 3.3353666 3.3353666 0.0000000 G(3)= 0.1499086 0.1499086 -0.1499086 Unit cell volume ucvol= 7.4209710E+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= 20 20 20 ecut(hartree)= 20.000 => boxcut(ratio)= 2.10616 Fine grid specifications (used for densities): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30 ecut(hartree)= 50.000 => boxcut(ratio)= 2.00030 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file tpaw1_5o_DS3_WFK _setup2: Arith. and geom. avg. npw (full set) are 316.872 316.862 ================================================================================ --- !BeginCycle iteration_state: {dtset: 4, } solver: {iscf: 17, nstep: 10, nline: 4, wfoptalg: 10, } tolerances: {tolvrs: 1.00E-10, } ... iter Etot(hartree) deltaE(h) residm nres2 ETOT 1 -11.527592125002 -1.153E+01 3.466E-06 1.550E-03 ETOT 2 -11.527589401132 2.724E-06 2.983E-06 9.158E-05 ETOT 3 -11.527589277825 1.233E-07 4.545E-07 5.537E-07 ETOT 4 -11.527589281371 -3.546E-09 2.727E-06 6.791E-09 ETOT 5 -11.527589281371 1.137E-13 4.497E-07 4.887E-10 ETOT 6 -11.527589281379 -7.496E-12 2.435E-06 3.949E-12 At SCF step 6 nres2 = 3.95E-12 < tolvrs= 1.00E-10 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -3.18633646E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.18633646E-06 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -3.18633646E-06 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 4, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 3.3353666, 3.3353666, ] - [ 3.3353666, 0.0000000, 3.3353666, ] - [ 3.3353666, 3.3353666, 0.0000000, ] lattice_lengths: [ 4.71692, 4.71692, 4.71692, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 7.4209710E+01 convergence: {deltae: -7.496E-12, res2: 3.949E-12, residm: 2.435E-06, diffor: null, } etotal : -1.15275893E+01 entropy : 0.00000000E+00 fermie : 3.78172467E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -3.18633646E-06, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -3.18633646E-06, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -3.18633646E-06, ] pressure_GPa: 9.3745E-02 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 - [ 8.75811540E-47, -1.26140801E-30, 2.52281601E-30, ] - [ -8.75811540E-47, 1.26140801E-30, -2.52281601E-30, ] force_length_stats: {min: 2.82059405E-30, max: 2.82059405E-30, mean: 2.82059405E-30, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.50737 2.70581406 2 1.50737 2.67994105 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.272233899291122 Compensation charge over fine fft grid = 0.272232154056274 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.40732 -4.06407 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -4.06407 38.65654 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11452 0.00000 0.00000 0.34963 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11452 0.00000 0.00000 0.34963 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11452 0.00000 0.00000 0.34963 0.00000 0.00000 0.34963 0.00000 0.00000 1.70229 0.00000 0.00000 0.00000 0.00000 0.00000 0.34963 0.00000 0.00000 1.70229 0.00000 0.00000 0.00000 0.00000 0.00000 0.34963 0.00000 0.00000 1.70229 Atom # 2 0.40732 -4.06407 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -4.06407 38.65654 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11452 0.00000 0.00000 0.34963 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11452 0.00000 0.00000 0.34963 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11452 0.00000 0.00000 0.34963 0.00000 0.00000 0.34963 0.00000 0.00000 1.70229 0.00000 0.00000 0.00000 0.00000 0.00000 0.34963 0.00000 0.00000 1.70229 0.00000 0.00000 0.00000 0.00000 0.00000 0.34963 0.00000 0.00000 1.70229 Augmentation waves occupancies Rhoij: Atom # 1 1.75626 0.01999 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01999 0.00031 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.53204 0.00000 0.00000 0.04184 0.00000 0.00000 0.00000 0.00000 0.00000 1.53204 0.00000 0.00000 0.04184 0.00000 0.00000 0.00000 0.00000 0.00000 1.53204 0.00000 0.00000 0.04184 0.00000 0.00000 0.04184 0.00000 0.00000 0.00132 0.00000 0.00000 0.00000 0.00000 0.00000 0.04184 0.00000 0.00000 0.00132 0.00000 0.00000 0.00000 0.00000 0.00000 0.04184 0.00000 0.00000 0.00132 Atom # 2 1.75626 0.01999 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01999 0.00031 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.53204 0.00000 0.00000 0.04184 0.00000 0.00000 0.00000 0.00000 0.00000 1.53204 0.00000 0.00000 0.04184 0.00000 0.00000 0.00000 0.00000 0.00000 1.53204 0.00000 0.00000 0.04184 0.00000 0.00000 0.04184 0.00000 0.00000 0.00132 0.00000 0.00000 0.00000 0.00000 0.00000 0.04184 0.00000 0.00000 0.00132 0.00000 0.00000 0.00000 0.00000 0.00000 0.04184 0.00000 0.00000 0.00132 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 54.297E-10; max= 24.349E-07 reduced coordinates (array xred) for 2 atoms 0.000000000000 0.000000000000 0.000000000000 0.250000000000 0.250000000000 0.250000000000 rms dE/dt= 6.4267E-30; max dE/dt= 1.2622E-29; 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 0.88250000000000 0.88250000000000 0.88250000000000 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 -0.00000000000000 0.00000000000000 2 -0.00000000000000 0.00000000000000 -0.00000000000000 frms,max,avg= 1.6284707E-30 2.5228160E-30 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 -0.00000000000000 0.00000000000000 2 -0.00000000000000 0.00000000000000 -0.00000000000000 frms,max,avg= 8.3739325E-29 1.2972840E-28 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 6.670733249086 6.670733249086 6.670733249086 bohr = 3.530000000000 3.530000000000 3.530000000000 angstroms Fermi (or HOMO) energy (hartree) = 0.37817 Average Vxc (hartree)= -0.50694 Eigenvalues (hartree) for nkpt= 110 k points: kpt# 1, nband= 6, wtk= 0.00600, kpt= -0.0500 -0.1000 0.0000 (reduced coord) -0.40638 0.33506 0.35348 0.37010 0.59122 0.62633 prteigrs : prtvol=0 or 1, do not print more k-points. --- !EnergyTerms iteration_state : {dtset: 4, } comment : Components of total free energy in Hartree kinetic : 6.98231170585808E+00 hartree : 9.47216627846289E-01 xc : -4.31667806537272E+00 Ewald energy : -1.29204340044738E+01 psp_core : 9.49042079795653E-01 local_psp : -4.60691876445097E+00 spherical_terms : 1.43787278468217E+00 total_energy : -1.15275876361153E+01 total_energy_eV : -3.13681612146125E+02 ... --- !EnergyTermsDC iteration_state : {dtset: 4, } comment : '"Double-counting" decomposition of free energy' band_energy : 3.89973181100485E-01 Ewald energy : -1.29204340044738E+01 psp_core : 9.49042079795653E-01 xc_dc : -7.17069622415867E-01 spherical_terms : 7.70899084614937E-01 total_energy_dc : -1.15275892813786E+01 total_energy_dc_eV : -3.13681656916016E+02 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -3.18633646E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.18633646E-06 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -3.18633646E-06 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 9.3745E-02 GPa] - sigma(1 1)= -9.37452395E-02 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -9.37452395E-02 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -9.37452395E-02 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 5 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 5, } dimensions: {natom: 2, nkpt: 110, mband: 6, nsppol: 1, nspinor: 1, nspden: 1, mpw: 331, } cutoff_energies: {ecut: 20.0, pawecutdg: 50.0, } 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 4. Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 3.3400909 3.3400909 G(1)= -0.1496965 0.1496965 0.1496965 R(2)= 3.3400909 0.0000000 3.3400909 G(2)= 0.1496965 -0.1496965 0.1496965 R(3)= 3.3400909 3.3400909 0.0000000 G(3)= 0.1496965 0.1496965 -0.1496965 Unit cell volume ucvol= 7.4525495E+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= 20 20 20 ecut(hartree)= 20.000 => boxcut(ratio)= 2.10318 Fine grid specifications (used for densities): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 32 32 32 ecut(hartree)= 50.000 => boxcut(ratio)= 2.12827 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file tpaw1_5o_DS4_WFK _setup2: Arith. and geom. avg. npw (full set) are 318.414 318.405 ================================================================================ --- !BeginCycle iteration_state: {dtset: 5, } solver: {iscf: 17, nstep: 10, nline: 4, wfoptalg: 10, } tolerances: {tolvrs: 1.00E-10, } ... iter Etot(hartree) deltaE(h) residm nres2 ETOT 1 -11.527581987450 -1.153E+01 2.812E-06 1.872E-03 ETOT 2 -11.527579259538 2.728E-06 1.670E-06 1.106E-04 ETOT 3 -11.527579135705 1.238E-07 2.021E-07 6.713E-07 ETOT 4 -11.527579139252 -3.547E-09 1.293E-06 8.222E-09 ETOT 5 -11.527579139252 4.441E-14 1.654E-07 5.860E-10 ETOT 6 -11.527579139260 -7.651E-12 1.160E-06 4.824E-12 At SCF step 6 nres2 = 4.82E-12 < tolvrs= 1.00E-10 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 6.42357837E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 6.42357837E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 6.42357837E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 5, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 3.3400909, 3.3400909, ] - [ 3.3400909, 0.0000000, 3.3400909, ] - [ 3.3400909, 3.3400909, 0.0000000, ] lattice_lengths: [ 4.72360, 4.72360, 4.72360, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 7.4525495E+01 convergence: {deltae: -7.651E-12, res2: 4.824E-12, residm: 1.160E-06, diffor: null, } etotal : -1.15275791E+01 entropy : 0.00000000E+00 fermie : 3.75825723E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 6.42357837E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 6.42357837E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 6.42357837E-05, ] pressure_GPa: -1.8899E+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 - [ 3.14905959E-30, -6.29811918E-31, -1.88943575E-30, ] - [ -3.14905959E-30, 6.29811918E-31, 1.88943575E-30, ] force_length_stats: {min: 3.72601755E-30, max: 3.72601755E-30, mean: 3.72601755E-30, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.50737 2.71252522 2 1.50737 2.71252522 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.271390664724088 Compensation charge over fine fft grid = 0.271388414329882 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.40746 -4.06593 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -4.06593 38.68004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11467 0.00000 0.00000 0.35074 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11467 0.00000 0.00000 0.35074 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11467 0.00000 0.00000 0.35074 0.00000 0.00000 0.35074 0.00000 0.00000 1.69476 0.00000 0.00000 0.00000 0.00000 0.00000 0.35074 0.00000 0.00000 1.69476 0.00000 0.00000 0.00000 0.00000 0.00000 0.35074 0.00000 0.00000 1.69476 Atom # 2 0.40746 -4.06593 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -4.06593 38.68004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11467 0.00000 0.00000 0.35074 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11467 0.00000 0.00000 0.35074 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11467 0.00000 0.00000 0.35074 0.00000 0.00000 0.35074 0.00000 0.00000 1.69476 0.00000 0.00000 0.00000 0.00000 0.00000 0.35074 0.00000 0.00000 1.69476 0.00000 0.00000 0.00000 0.00000 0.00000 0.35074 0.00000 0.00000 1.69476 Augmentation waves occupancies Rhoij: Atom # 1 1.75391 0.01989 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01989 0.00030 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.52757 0.00000 0.00000 0.04163 0.00000 0.00000 0.00000 0.00000 0.00000 1.52757 0.00000 0.00000 0.04163 0.00000 0.00000 0.00000 0.00000 0.00000 1.52757 0.00000 0.00000 0.04163 0.00000 0.00000 0.04163 0.00000 0.00000 0.00131 0.00000 0.00000 0.00000 0.00000 0.00000 0.04163 0.00000 0.00000 0.00131 0.00000 0.00000 0.00000 0.00000 0.00000 0.04163 0.00000 0.00000 0.00131 Atom # 2 1.75391 0.01989 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01989 0.00030 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.52757 0.00000 0.00000 0.04163 0.00000 0.00000 0.00000 0.00000 0.00000 1.52757 0.00000 0.00000 0.04163 0.00000 0.00000 0.00000 0.00000 0.00000 1.52757 0.00000 0.00000 0.04163 0.00000 0.00000 0.04163 0.00000 0.00000 0.00131 0.00000 0.00000 0.00000 0.00000 0.00000 0.04163 0.00000 0.00000 0.00131 0.00000 0.00000 0.00000 0.00000 0.00000 0.04163 0.00000 0.00000 0.00131 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 24.519E-10; max= 11.604E-07 reduced coordinates (array xred) for 2 atoms 0.000000000000 0.000000000000 0.000000000000 0.250000000000 0.250000000000 0.250000000000 rms dE/dt= 7.2872E-30; max dE/dt= 8.4145E-30; dE/dt below (all hartree) 1 0.000000000000 -0.000000000000 -0.000000000000 2 -0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 2 0.88375000000000 0.88375000000000 0.88375000000000 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 -0.00000000000000 -0.00000000000000 2 -0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 2.1512172E-30 3.1490596E-30 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 -0.00000000000000 -0.00000000000000 2 -0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 1.1062003E-28 1.6193114E-28 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 6.680181879751 6.680181879751 6.680181879751 bohr = 3.535000000000 3.535000000000 3.535000000000 angstroms Fermi (or HOMO) energy (hartree) = 0.37583 Average Vxc (hartree)= -0.50616 Eigenvalues (hartree) for nkpt= 110 k points: kpt# 1, nband= 6, wtk= 0.00600, kpt= -0.0500 -0.1000 0.0000 (reduced coord) -0.40666 0.33286 0.35126 0.36776 0.58839 0.62334 prteigrs : prtvol=0 or 1, do not print more k-points. --- !EnergyTerms iteration_state : {dtset: 5, } comment : Components of total free energy in Hartree kinetic : 6.97098548773947E+00 hartree : 9.49334266966392E-01 xc : -4.31364665332805E+00 Ewald energy : -1.29021589917377E+01 psp_core : 9.45020720410402E-01 local_psp : -4.61548353362583E+00 spherical_terms : 1.43837122149534E+00 total_energy : -1.15275774820800E+01 total_energy_eV : -3.13681335840771E+02 ... --- !EnergyTermsDC iteration_state : {dtset: 5, } comment : '"Double-counting" decomposition of free energy' band_energy : 3.78810188642226E-01 Ewald energy : -1.29021589917377E+01 psp_core : 9.45020720410402E-01 xc_dc : -7.20043038773168E-01 spherical_terms : 7.70791982198454E-01 total_energy_dc : -1.15275791392598E+01 total_energy_dc_eV : -3.13681380934927E+02 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 6.42357837E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 6.42357837E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 6.42357837E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -1.8899E+00 GPa] - sigma(1 1)= 1.88988169E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 1.88988169E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 1.88988169E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 6 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 6, } dimensions: {natom: 2, nkpt: 110, mband: 6, nsppol: 1, nspinor: 1, nspden: 1, mpw: 331, } cutoff_energies: {ecut: 20.0, pawecutdg: 50.0, } 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 5. Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 3.3448153 3.3448153 G(1)= -0.1494851 0.1494851 0.1494851 R(2)= 3.3448153 0.0000000 3.3448153 G(2)= 0.1494851 -0.1494851 0.1494851 R(3)= 3.3448153 3.3448153 0.0000000 G(3)= 0.1494851 0.1494851 -0.1494851 Unit cell volume ucvol= 7.4842175E+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= 20 20 20 ecut(hartree)= 20.000 => boxcut(ratio)= 2.10021 Fine grid specifications (used for densities): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 32 32 32 ecut(hartree)= 50.000 => boxcut(ratio)= 2.12526 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file tpaw1_5o_DS5_WFK _setup2: Arith. and geom. avg. npw (full set) are 319.626 319.618 ================================================================================ --- !BeginCycle iteration_state: {dtset: 6, } solver: {iscf: 17, nstep: 10, nline: 4, wfoptalg: 10, } tolerances: {tolvrs: 1.00E-10, } ... iter Etot(hartree) deltaE(h) residm nres2 ETOT 1 -11.527551159446 -1.153E+01 2.864E-06 1.864E-03 ETOT 2 -11.527548427077 2.732E-06 9.526E-07 1.101E-04 ETOT 3 -11.527548302691 1.244E-07 1.996E-07 6.707E-07 ETOT 4 -11.527548306240 -3.549E-09 5.624E-07 8.202E-09 ETOT 5 -11.527548306240 -1.688E-13 1.721E-07 5.800E-10 ETOT 6 -11.527548306248 -7.708E-12 5.015E-07 4.870E-12 At SCF step 6 nres2 = 4.87E-12 < tolvrs= 1.00E-10 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.30273106E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.30273106E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.30273106E-04 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 6, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 3.3448153, 3.3448153, ] - [ 3.3448153, 0.0000000, 3.3448153, ] - [ 3.3448153, 3.3448153, 0.0000000, ] lattice_lengths: [ 4.73028, 4.73028, 4.73028, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 7.4842175E+01 convergence: {deltae: -7.708E-12, res2: 4.870E-12, residm: 5.015E-07, diffor: null, } etotal : -1.15275483E+01 entropy : 0.00000000E+00 fermie : 3.73489899E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 1.30273106E-04, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 1.30273106E-04, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 1.30273106E-04, ] pressure_GPa: -3.8328E+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 - [ 4.40245647E-30, -1.88676706E-30, -6.28922353E-31, ] - [ -4.40245647E-30, 1.88676706E-30, 6.28922353E-31, ] force_length_stats: {min: 4.83084426E-30, max: 4.83084426E-30, mean: 4.83084426E-30, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.50737 2.70765156 2 1.50737 2.70765156 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.270550679975494 Compensation charge over fine fft grid = 0.270547840363368 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.40760 -4.06779 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -4.06779 38.70348 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11483 0.00000 0.00000 0.35185 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11483 0.00000 0.00000 0.35185 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11483 0.00000 0.00000 0.35185 0.00000 0.00000 0.35185 0.00000 0.00000 1.68724 0.00000 0.00000 0.00000 0.00000 0.00000 0.35185 0.00000 0.00000 1.68724 0.00000 0.00000 0.00000 0.00000 0.00000 0.35185 0.00000 0.00000 1.68724 Atom # 2 0.40760 -4.06779 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -4.06779 38.70348 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11483 0.00000 0.00000 0.35185 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11483 0.00000 0.00000 0.35185 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11483 0.00000 0.00000 0.35185 0.00000 0.00000 0.35185 0.00000 0.00000 1.68724 0.00000 0.00000 0.00000 0.00000 0.00000 0.35185 0.00000 0.00000 1.68724 0.00000 0.00000 0.00000 0.00000 0.00000 0.35185 0.00000 0.00000 1.68724 Augmentation waves occupancies Rhoij: Atom # 1 1.75158 0.01978 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01978 0.00030 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.52312 0.00000 0.00000 0.04142 0.00000 0.00000 0.00000 0.00000 0.00000 1.52312 0.00000 0.00000 0.04142 0.00000 0.00000 0.00000 0.00000 0.00000 1.52312 0.00000 0.00000 0.04142 0.00000 0.00000 0.04142 0.00000 0.00000 0.00130 0.00000 0.00000 0.00000 0.00000 0.00000 0.04142 0.00000 0.00000 0.00130 0.00000 0.00000 0.00000 0.00000 0.00000 0.04142 0.00000 0.00000 0.00130 Atom # 2 1.75158 0.01978 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01978 0.00030 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.52312 0.00000 0.00000 0.04142 0.00000 0.00000 0.00000 0.00000 0.00000 1.52312 0.00000 0.00000 0.04142 0.00000 0.00000 0.00000 0.00000 0.00000 1.52312 0.00000 0.00000 0.04142 0.00000 0.00000 0.04142 0.00000 0.00000 0.00130 0.00000 0.00000 0.00000 0.00000 0.00000 0.04142 0.00000 0.00000 0.00130 0.00000 0.00000 0.00000 0.00000 0.00000 0.04142 0.00000 0.00000 0.00130 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 11.711E-10; max= 50.152E-08 reduced coordinates (array xred) for 2 atoms 0.000000000000 0.000000000000 0.000000000000 0.250000000000 0.250000000000 0.250000000000 rms dE/dt= 1.1131E-29; max dE/dt= 8.4145E-30; dE/dt below (all hartree) 1 0.000000000000 -0.000000000000 -0.000000000000 2 -0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 2 0.88500000000000 0.88500000000000 0.88500000000000 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 -0.00000000000000 -0.00000000000000 2 -0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 2.7890892E-30 4.4024565E-30 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 -0.00000000000000 -0.00000000000000 2 -0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 1.4342072E-28 2.2638339E-28 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 6.689630510415 6.689630510415 6.689630510415 bohr = 3.540000000000 3.540000000000 3.540000000000 angstroms Fermi (or HOMO) energy (hartree) = 0.37349 Average Vxc (hartree)= -0.50539 Eigenvalues (hartree) for nkpt= 110 k points: kpt# 1, nband= 6, wtk= 0.00600, kpt= -0.0500 -0.1000 0.0000 (reduced coord) -0.40693 0.33067 0.34904 0.36543 0.58556 0.62036 prteigrs : prtvol=0 or 1, do not print more k-points. --- !EnergyTerms iteration_state : {dtset: 6, } comment : Components of total free energy in Hartree kinetic : 6.95971403011628E+00 hartree : 9.51453545357474E-01 xc : -4.31062619918968E+00 Ewald energy : -1.28839356033313E+01 psp_core : 9.41022048487493E-01 local_psp : -4.62405085862431E+00 spherical_terms : 1.43887640360246E+00 total_energy : -1.15275466335816E+01 total_energy_eV : -3.13680496410438E+02 ... --- !EnergyTermsDC iteration_state : {dtset: 6, } comment : '"Double-counting" decomposition of free energy' band_energy : 3.67696329303359E-01 Ewald energy : -1.28839356033313E+01 psp_core : 9.41022048487493E-01 xc_dc : -7.23016431188713E-01 spherical_terms : 7.70685350481007E-01 total_energy_dc : -1.15275483062481E+01 total_energy_dc_eV : -3.13680541926010E+02 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.30273106E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.30273106E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.30273106E-04 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -3.8328E+00 GPa] - sigma(1 1)= 3.83276645E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 3.83276645E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 3.83276645E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 7 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 7, } dimensions: {natom: 2, nkpt: 110, mband: 6, nsppol: 1, nspinor: 1, nspden: 1, mpw: 331, } cutoff_energies: {ecut: 20.0, pawecutdg: 50.0, } 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 6. Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 3.3495396 3.3495396 G(1)= -0.1492742 0.1492742 0.1492742 R(2)= 3.3495396 0.0000000 3.3495396 G(2)= 0.1492742 -0.1492742 0.1492742 R(3)= 3.3495396 3.3495396 0.0000000 G(3)= 0.1492742 0.1492742 -0.1492742 Unit cell volume ucvol= 7.5159751E+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= 20 20 20 ecut(hartree)= 20.000 => boxcut(ratio)= 2.09725 Fine grid specifications (used for densities): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 32 32 32 ecut(hartree)= 50.000 => boxcut(ratio)= 2.12227 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file tpaw1_5o_DS6_WFK _setup2: Arith. and geom. avg. npw (full set) are 321.222 321.214 ================================================================================ --- !BeginCycle iteration_state: {dtset: 7, } solver: {iscf: 17, nstep: 10, nline: 4, wfoptalg: 10, } tolerances: {tolvrs: 1.00E-10, } ... iter Etot(hartree) deltaE(h) residm nres2 ETOT 1 -11.527499451775 -1.153E+01 3.568E-06 1.855E-03 ETOT 2 -11.527496715124 2.737E-06 3.048E-07 1.097E-04 ETOT 3 -11.527496590197 1.249E-07 2.408E-07 6.701E-07 ETOT 4 -11.527496593747 -3.550E-09 2.793E-07 8.179E-09 ETOT 5 -11.527496593748 -4.086E-13 2.080E-07 5.732E-10 ETOT 6 -11.527496593755 -7.619E-12 2.512E-07 4.903E-12 At SCF step 6 nres2 = 4.90E-12 < tolvrs= 1.00E-10 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.95164532E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.95164532E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.95164532E-04 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 7, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 3.3495396, 3.3495396, ] - [ 3.3495396, 0.0000000, 3.3495396, ] - [ 3.3495396, 3.3495396, 0.0000000, ] lattice_lengths: [ 4.73696, 4.73696, 4.73696, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 7.5159751E+01 convergence: {deltae: -7.619E-12, res2: 4.903E-12, residm: 2.512E-07, diffor: null, } etotal : -1.15274966E+01 entropy : 0.00000000E+00 fermie : 3.71164944E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 1.95164532E-04, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 1.95164532E-04, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 1.95164532E-04, ] pressure_GPa: -5.7419E+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 - [ -9.42052946E-31, 9.42052946E-31, -9.42052946E-31, ] - [ 9.42052946E-31, -9.42052946E-31, 9.42052946E-31, ] force_length_stats: {min: 1.63168357E-30, max: 1.63168357E-30, mean: 1.63168357E-30, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.50737 2.70976610 2 1.50737 2.70976610 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.269713843330288 Compensation charge over fine fft grid = 0.269710520140474 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.40775 -4.06964 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -4.06964 38.72685 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11499 0.00000 0.00000 0.35296 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11499 0.00000 0.00000 0.35296 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11499 0.00000 0.00000 0.35296 0.00000 0.00000 0.35296 0.00000 0.00000 1.67975 0.00000 0.00000 0.00000 0.00000 0.00000 0.35296 0.00000 0.00000 1.67975 0.00000 0.00000 0.00000 0.00000 0.00000 0.35296 0.00000 0.00000 1.67975 Atom # 2 0.40775 -4.06964 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -4.06964 38.72685 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11499 0.00000 0.00000 0.35296 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11499 0.00000 0.00000 0.35296 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11499 0.00000 0.00000 0.35296 0.00000 0.00000 0.35296 0.00000 0.00000 1.67975 0.00000 0.00000 0.00000 0.00000 0.00000 0.35296 0.00000 0.00000 1.67975 0.00000 0.00000 0.00000 0.00000 0.00000 0.35296 0.00000 0.00000 1.67975 Augmentation waves occupancies Rhoij: Atom # 1 1.74927 0.01967 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01967 0.00030 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.51869 0.00000 0.00000 0.04122 0.00000 0.00000 0.00000 0.00000 0.00000 1.51869 0.00000 0.00000 0.04122 0.00000 0.00000 0.00000 0.00000 0.00000 1.51869 0.00000 0.00000 0.04122 0.00000 0.00000 0.04122 0.00000 0.00000 0.00129 0.00000 0.00000 0.00000 0.00000 0.00000 0.04122 0.00000 0.00000 0.00129 0.00000 0.00000 0.00000 0.00000 0.00000 0.04122 0.00000 0.00000 0.00129 Atom # 2 1.74927 0.01967 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01967 0.00030 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.51869 0.00000 0.00000 0.04122 0.00000 0.00000 0.00000 0.00000 0.00000 1.51869 0.00000 0.00000 0.04122 0.00000 0.00000 0.00000 0.00000 0.00000 1.51869 0.00000 0.00000 0.04122 0.00000 0.00000 0.04122 0.00000 0.00000 0.00129 0.00000 0.00000 0.00000 0.00000 0.00000 0.04122 0.00000 0.00000 0.00129 0.00000 0.00000 0.00000 0.00000 0.00000 0.04122 0.00000 0.00000 0.00129 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 89.088E-11; max= 25.119E-08 reduced coordinates (array xred) for 2 atoms 0.000000000000 0.000000000000 0.000000000000 0.250000000000 0.250000000000 0.250000000000 rms dE/dt= 5.1528E-30; max dE/dt= 0.0000E+00; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 2 0.000000000000 -0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 2 0.88625000000000 0.88625000000000 0.88625000000000 cartesian forces (hartree/bohr) at end: 1 -0.00000000000000 0.00000000000000 -0.00000000000000 2 0.00000000000000 -0.00000000000000 0.00000000000000 frms,max,avg= 9.4205295E-31 9.4205295E-31 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00000000000000 0.00000000000000 -0.00000000000000 2 0.00000000000000 -0.00000000000000 0.00000000000000 frms,max,avg= 4.8442306E-29 4.8442306E-29 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 6.699079141080 6.699079141080 6.699079141080 bohr = 3.545000000000 3.545000000000 3.545000000000 angstroms Fermi (or HOMO) energy (hartree) = 0.37116 Average Vxc (hartree)= -0.50462 Eigenvalues (hartree) for nkpt= 110 k points: kpt# 1, nband= 6, wtk= 0.00600, kpt= -0.0500 -0.1000 0.0000 (reduced coord) -0.40720 0.32849 0.34684 0.36311 0.58275 0.61740 prteigrs : prtvol=0 or 1, do not print more k-points. --- !EnergyTerms iteration_state : {dtset: 7, } comment : Components of total free energy in Hartree kinetic : 6.94849682984349E+00 hartree : 9.53574532294913E-01 xc : -4.30761638048150E+00 Ewald energy : -1.28657636208160E+01 psp_core : 9.37045904256380E-01 local_psp : -4.63262063840144E+00 spherical_terms : 1.43938846751668E+00 total_energy : -1.15274949057875E+01 total_energy_eV : -3.13679088825578E+02 ... --- !EnergyTermsDC iteration_state : {dtset: 7, } comment : '"Double-counting" decomposition of free energy' band_energy : 3.56631095331417E-01 Ewald energy : -1.28657636208160E+01 psp_core : 9.37045904256380E-01 xc_dc : -7.25989148605143E-01 spherical_terms : 7.70579176077892E-01 total_energy_dc : -1.15274965937555E+01 total_energy_dc_eV : -3.13679134757523E+02 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.95164532E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.95164532E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.95164532E-04 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -5.7419E+00 GPa] - sigma(1 1)= 5.74193780E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 5.74193780E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 5.74193780E+00 sigma(2 1)= 0.00000000E+00 == END DATASET(S) ============================================================== ================================================================================ -outvars: echo values of variables after computation -------- acell1 6.6423873571E+00 6.6423873571E+00 6.6423873571E+00 Bohr acell2 6.6518359878E+00 6.6518359878E+00 6.6518359878E+00 Bohr acell3 6.6612846184E+00 6.6612846184E+00 6.6612846184E+00 Bohr acell4 6.6707332491E+00 6.6707332491E+00 6.6707332491E+00 Bohr acell5 6.6801818798E+00 6.6801818798E+00 6.6801818798E+00 Bohr acell6 6.6896305104E+00 6.6896305104E+00 6.6896305104E+00 Bohr acell7 6.6990791411E+00 6.6990791411E+00 6.6990791411E+00 Bohr amu 1.20110000E+01 ecut 2.00000000E+01 Hartree ecutsm 5.00000000E-01 Hartree etotal1 -1.1527489091E+01 etotal2 -1.1527544239E+01 etotal3 -1.1527577556E+01 etotal4 -1.1527589281E+01 etotal5 -1.1527579139E+01 etotal6 -1.1527548306E+01 etotal7 -1.1527496594E+01 fcart1 -8.2341413042E-30 4.4337683946E-30 5.7005593644E-30 8.2341413042E-30 -4.4337683946E-30 -5.7005593644E-30 fcart2 6.3249577544E-31 -1.8974873263E-30 3.1624788772E-30 -6.3249577544E-31 1.8974873263E-30 -3.1624788772E-30 fcart3 -3.1579930916E-30 6.3159861831E-31 6.3159861831E-31 3.1579930916E-30 -6.3159861831E-31 -6.3159861831E-31 fcart4 8.7581154020E-47 -1.2614080054E-30 2.5228160108E-30 -8.7581154020E-47 1.2614080054E-30 -2.5228160108E-30 fcart5 3.1490595892E-30 -6.2981191784E-31 -1.8894357535E-30 -3.1490595892E-30 6.2981191784E-31 1.8894357535E-30 fcart6 4.4024564709E-30 -1.8867670589E-30 -6.2892235298E-31 -4.4024564709E-30 1.8867670589E-30 6.2892235298E-31 fcart7 -9.4205294621E-31 9.4205294621E-31 -9.4205294621E-31 9.4205294621E-31 -9.4205294621E-31 9.4205294621E-31 - fftalg 312 getwfk -1 ixc -1012 jdtset 1 2 3 4 5 6 7 kpt -5.00000000E-02 -1.00000000E-01 0.00000000E+00 -5.00000000E-02 -2.00000000E-01 0.00000000E+00 -1.00000000E-01 -1.50000000E-01 0.00000000E+00 -5.00000000E-02 -1.50000000E-01 5.00000000E-02 -5.00000000E-02 -3.00000000E-01 0.00000000E+00 -1.00000000E-01 -2.50000000E-01 0.00000000E+00 -5.00000000E-02 -2.50000000E-01 5.00000000E-02 -1.50000000E-01 -2.00000000E-01 0.00000000E+00 -1.00000000E-01 -2.00000000E-01 5.00000000E-02 -5.00000000E-02 -2.00000000E-01 1.00000000E-01 -5.00000000E-02 -4.00000000E-01 0.00000000E+00 -1.00000000E-01 -3.50000000E-01 0.00000000E+00 -5.00000000E-02 -3.50000000E-01 5.00000000E-02 -1.50000000E-01 -3.00000000E-01 0.00000000E+00 -1.00000000E-01 -3.00000000E-01 5.00000000E-02 -5.00000000E-02 -3.00000000E-01 1.00000000E-01 -2.00000000E-01 -2.50000000E-01 0.00000000E+00 -1.50000000E-01 -2.50000000E-01 5.00000000E-02 -1.00000000E-01 -2.50000000E-01 1.00000000E-01 -5.00000000E-02 -2.50000000E-01 1.50000000E-01 -5.00000000E-02 5.00000000E-01 0.00000000E+00 -1.00000000E-01 -4.50000000E-01 0.00000000E+00 -5.00000000E-02 -4.50000000E-01 5.00000000E-02 -1.50000000E-01 -4.00000000E-01 0.00000000E+00 -1.00000000E-01 -4.00000000E-01 5.00000000E-02 -5.00000000E-02 -4.00000000E-01 1.00000000E-01 -2.00000000E-01 -3.50000000E-01 0.00000000E+00 -1.50000000E-01 -3.50000000E-01 5.00000000E-02 -1.00000000E-01 -3.50000000E-01 1.00000000E-01 -5.00000000E-02 -3.50000000E-01 1.50000000E-01 -2.50000000E-01 -3.00000000E-01 0.00000000E+00 -2.00000000E-01 -3.00000000E-01 5.00000000E-02 -1.50000000E-01 -3.00000000E-01 1.00000000E-01 -1.00000000E-01 -3.00000000E-01 1.50000000E-01 -5.00000000E-02 -3.00000000E-01 2.00000000E-01 -5.00000000E-02 4.00000000E-01 0.00000000E+00 -1.00000000E-01 4.50000000E-01 0.00000000E+00 -1.50000000E-01 5.00000000E-01 0.00000000E+00 -1.00000000E-01 5.00000000E-01 5.00000000E-02 -2.00000000E-01 -4.50000000E-01 0.00000000E+00 -1.50000000E-01 -4.50000000E-01 5.00000000E-02 -1.00000000E-01 -4.50000000E-01 1.00000000E-01 -5.00000000E-02 -4.50000000E-01 1.50000000E-01 -2.50000000E-01 -4.00000000E-01 0.00000000E+00 -2.00000000E-01 -4.00000000E-01 5.00000000E-02 -1.50000000E-01 -4.00000000E-01 1.00000000E-01 -1.00000000E-01 -4.00000000E-01 1.50000000E-01 -5.00000000E-02 -4.00000000E-01 2.00000000E-01 -3.00000000E-01 -3.50000000E-01 0.00000000E+00 -2.50000000E-01 -3.50000000E-01 5.00000000E-02 outvar_i_n : Printing only first 50 k-points. kptrlatt 10 -10 10 -10 10 10 -10 -10 10 kptrlen1 6.64238736E+01 kptrlen2 6.65183599E+01 kptrlen3 6.66128462E+01 kptrlen4 6.67073325E+01 kptrlen5 6.68018188E+01 kptrlen6 6.68963051E+01 kptrlen7 6.69907914E+01 P mkmem 110 natom 2 nband 6 ndtset 7 ngfft 20 20 20 ngfftdg1 30 30 30 ngfftdg2 30 30 30 ngfftdg3 30 30 30 ngfftdg4 30 30 30 ngfftdg5 32 32 32 ngfftdg6 32 32 32 ngfftdg7 32 32 32 nkpt 110 nstep 10 nsym 48 ntypat 1 occ 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 pawecutdg 5.00000000E+01 Hartree prtden 0 prteig 0 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 227 strten1 -2.1154801812E-04 -2.1154801812E-04 -2.1154801812E-04 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten2 -1.4093142778E-04 -1.4093142778E-04 -1.4093142778E-04 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten3 -7.1502738313E-05 -7.1502738313E-05 -7.1502738313E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten4 -3.1863364627E-06 -3.1863364627E-06 -3.1863364627E-06 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten5 6.4235783705E-05 6.4235783705E-05 6.4235783705E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten6 1.3027310584E-04 1.3027310584E-04 1.3027310584E-04 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten7 1.9516453172E-04 1.9516453172E-04 1.9516453172E-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 tolvrs 1.00000000E-10 typat 1 1 useylm 1 wtk 0.00600 0.00600 0.00600 0.01200 0.00600 0.00600 0.01200 0.00600 0.01200 0.01200 0.00600 0.00600 0.01200 0.00600 0.01200 0.01200 0.00600 0.01200 0.01200 0.01200 0.00600 0.00600 0.01200 0.00600 0.01200 0.01200 0.00600 0.01200 0.01200 0.01200 0.00600 0.01200 0.01200 0.01200 0.01200 0.00600 0.00600 0.00600 0.01200 0.00600 0.01200 0.01200 0.01200 0.00600 0.01200 0.01200 0.01200 0.01200 0.00600 0.01200 outvars : Printing only first 50 k-points. xangst1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 8.7875000000E-01 8.7875000000E-01 8.7875000000E-01 xangst2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 8.8000000000E-01 8.8000000000E-01 8.8000000000E-01 xangst3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 8.8125000000E-01 8.8125000000E-01 8.8125000000E-01 xangst4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 8.8250000000E-01 8.8250000000E-01 8.8250000000E-01 xangst5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 8.8375000000E-01 8.8375000000E-01 8.8375000000E-01 xangst6 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 8.8500000000E-01 8.8500000000E-01 8.8500000000E-01 xangst7 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 8.8625000000E-01 8.8625000000E-01 8.8625000000E-01 xcart1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.6605968393E+00 1.6605968393E+00 1.6605968393E+00 xcart2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.6629589969E+00 1.6629589969E+00 1.6629589969E+00 xcart3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.6653211546E+00 1.6653211546E+00 1.6653211546E+00 xcart4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.6676833123E+00 1.6676833123E+00 1.6676833123E+00 xcart5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.6700454699E+00 1.6700454699E+00 1.6700454699E+00 xcart6 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.6724076276E+00 1.6724076276E+00 1.6724076276E+00 xcart7 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.6747697853E+00 1.6747697853E+00 1.6747697853E+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] Libxc: A library of exchange and correlation functionals for density functional theory. - M.A.L. Marques, M.J.T. Oliveira, T. Burnus, Computer Physics Communications 183, 2227 (2012). - Comment: to be cited when LibXC is used (negative value of ixc) - Strong suggestion to cite this paper. - DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#marques2012 - - [3] 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 - - [4] 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 - - [5] 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= 41.5 wall= 41.7 ================================================================================ Calculation completed. .Delivered 50 WARNINGs and 13 COMMENTs to log file. +Overall time at end (sec) : cpu= 41.5 wall= 41.7