.Version 9.11.2 of ABINIT .(MPI version, prepared for a x86_64_linux_gnu9.3 computer) .Copyright (C) 1998-2024 ABINIT group . ABINIT comes with ABSOLUTELY NO WARRANTY. It is free software, and you are welcome to redistribute it under certain conditions (GNU General Public License, see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt). ABINIT is a project of the Universite Catholique de Louvain, Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt . Please read https://docs.abinit.org/theory/acknowledgments for suggested acknowledgments of the ABINIT effort. For more information, see https://www.abinit.org . .Starting date : Sat 15 Jul 2023. - ( at 12h03 ) - input file -> /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/TestBot_MPI1/v6_t22/t22.abi - output file -> t22.abo - root for input files -> t22i - root for output files -> t22o DATASET 1 : space group Cm (# 8); Bravais mC (1-face-center monocl.) ================================================================================ Values of the parameters that define the memory need for DATASET 1. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1 lnmax = 1 mgfft = 12 mpssoang = 1 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 2 n1xccc = 0 ntypat = 2 occopt = 1 xclevel = 1 - mband = 1 mffmem = 1 mkmem = 20 mpw = 78 nfft = 1728 nkpt = 20 nimage = 6 ================================================================================ P This job should need less than 1.052 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.026 Mbytes ; DEN or POT disk file : 0.015 Mbytes. ================================================================================ DATASET 2 : space group Cm (# 8); Bravais mC (1-face-center monocl.) ================================================================================ Values of the parameters that define the memory need for DATASET 2. intxc = 0 ionmov = 3 iscf = 7 lmnmax = 1 lnmax = 1 mgfft = 12 mpssoang = 1 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 2 n1xccc = 0 ntypat = 2 occopt = 1 xclevel = 1 - mband = 1 mffmem = 1 mkmem = 20 mpw = 78 nfft = 1728 nkpt = 20 nimage = 6 ================================================================================ P This job should need less than 1.052 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.026 Mbytes ; DEN or POT disk file : 0.015 Mbytes. ================================================================================ DATASET 3 : space group Cm (# 8); Bravais mC (1-face-center monocl.) ================================================================================ Values of the parameters that define the memory need for DATASET 3. intxc = 0 ionmov = 3 iscf = 7 lmnmax = 1 lnmax = 1 mgfft = 12 mpssoang = 1 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 2 n1xccc = 0 ntypat = 2 occopt = 1 xclevel = 1 - mband = 1 mffmem = 1 mkmem = 20 mpw = 78 nfft = 1728 nkpt = 20 nimage = 6 ================================================================================ P This job should need less than 1.052 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.026 Mbytes ; DEN or POT disk file : 0.015 Mbytes. ================================================================================ DATASET 4 : space group Cm (# 8); Bravais mC (1-face-center monocl.) ================================================================================ Values of the parameters that define the memory need for DATASET 4. intxc = 0 ionmov = 3 iscf = 7 lmnmax = 1 lnmax = 1 mgfft = 12 mpssoang = 1 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 2 n1xccc = 0 ntypat = 2 occopt = 1 xclevel = 1 - mband = 1 mffmem = 1 mkmem = 20 mpw = 78 nfft = 1728 nkpt = 20 nimage = 6 ================================================================================ P This job should need less than 1.052 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.026 Mbytes ; DEN or POT disk file : 0.015 Mbytes. ================================================================================ DATASET 5 : space group Cm (# 8); Bravais mC (1-face-center monocl.) ================================================================================ Values of the parameters that define the memory need for DATASET 5. intxc = 0 ionmov = 3 iscf = 7 lmnmax = 1 lnmax = 1 mgfft = 12 mpssoang = 1 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 2 n1xccc = 0 ntypat = 2 occopt = 1 xclevel = 1 - mband = 1 mffmem = 1 mkmem = 20 mpw = 78 nfft = 1728 nkpt = 20 nimage = 11 ================================================================================ P This job should need less than 1.052 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.026 Mbytes ; DEN or POT disk file : 0.015 Mbytes. ================================================================================ -------------------------------------------------------------------------------- ------------- Echo of variables that govern the present computation ------------ -------------------------------------------------------------------------------- - - outvars: echo of selected default values - iomode0 = 0 , fftalg0 =312 , wfoptalg0 = 0 - - outvars: echo of global parameters not present in the input file - max_nthreads = 0 - -outvars: echo values of preprocessed input variables -------- acell 3.0000000000E+00 3.0000000000E+00 3.0000000000E+00 Bohr amu 1.00794000E+00 1.00794000E+00 dynimage1 1 1 1 1 1 1 dynimage2 1 1 1 1 1 1 dynimage3 1 1 1 1 1 1 dynimage4 0 1 1 1 1 0 dynimage5 0 1 1 1 1 1 1 1 1 1 0 ecut 1.50000000E+01 Hartree ecutsm 5.00000000E-01 Hartree - fftalg 312 getxred1 0 getxred2 0 getxred3 0 getxred4 0 getxred5 -1 iatfix 1 ionmov1 0 ionmov2 3 ionmov3 3 ionmov4 3 ionmov5 3 jdtset 1 2 3 4 5 kpt 1.25000000E-01 1.25000000E-01 1.25000000E-01 3.75000000E-01 1.25000000E-01 1.25000000E-01 -3.75000000E-01 1.25000000E-01 1.25000000E-01 -1.25000000E-01 1.25000000E-01 1.25000000E-01 1.25000000E-01 3.75000000E-01 1.25000000E-01 3.75000000E-01 3.75000000E-01 1.25000000E-01 -3.75000000E-01 3.75000000E-01 1.25000000E-01 -1.25000000E-01 3.75000000E-01 1.25000000E-01 1.25000000E-01 -3.75000000E-01 1.25000000E-01 3.75000000E-01 -3.75000000E-01 1.25000000E-01 -3.75000000E-01 -3.75000000E-01 1.25000000E-01 -1.25000000E-01 -3.75000000E-01 1.25000000E-01 1.25000000E-01 -1.25000000E-01 1.25000000E-01 3.75000000E-01 -1.25000000E-01 1.25000000E-01 1.25000000E-01 3.75000000E-01 3.75000000E-01 3.75000000E-01 3.75000000E-01 3.75000000E-01 -3.75000000E-01 3.75000000E-01 3.75000000E-01 -1.25000000E-01 3.75000000E-01 3.75000000E-01 1.25000000E-01 -3.75000000E-01 3.75000000E-01 3.75000000E-01 -3.75000000E-01 3.75000000E-01 kptrlatt 4 0 0 0 4 0 0 0 4 kptrlen 1.20000000E+01 P mkmem 20 natfix 1 natom 2 nband 1 nconeq1 0 nconeq2 0 nconeq3 1 nconeq4 1 nconeq5 1 ndtset 5 ndynimage1 6 ndynimage2 6 ndynimage3 6 ndynimage4 4 ndynimage5 9 ngfft 12 12 12 nimage1 6 nimage2 6 nimage3 6 nimage4 6 nimage5 11 nkpt 20 nstep 20 nsym 2 ntime 20 ntypat 2 occ 2.000000 optforces 1 prtden 0 prtebands 0 prteig 0 prtgsr 0 prtwf 0 shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01 spgroup 8 symrel 1 0 0 0 1 0 0 0 1 1 0 0 0 0 1 0 1 0 toldff 2.00000000E-06 tolmxf 2.00000000E-05 typat 1 2 wtatcon3 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 wtatcon4 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 wtatcon5 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 wtk 0.03125 0.03125 0.03125 0.03125 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.03125 0.03125 0.03125 0.03125 0.06250 0.06250 xangst1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 4.0583182222E-01 4.0583182222E-01 4.0583182222E-01 xangst_2img1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 5.6100541848E-01 4.0583182222E-01 4.0583182222E-01 xangst_3img1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 7.1617901475E-01 4.0583182222E-01 4.0583182222E-01 xangst_4img1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 8.7135261102E-01 4.0583182222E-01 4.0583182222E-01 xangst_5img1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0265262073E+00 4.0583182222E-01 4.0583182222E-01 xangst_6img1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.1816998036E+00 4.0583182222E-01 4.0583182222E-01 xangst2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 4.0583182222E-01 4.0583182222E-01 4.0583182222E-01 xangst_2img2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 5.6100541848E-01 4.0583182222E-01 4.0583182222E-01 xangst_3img2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 7.1617901475E-01 4.0583182222E-01 4.0583182222E-01 xangst_4img2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 8.7135261102E-01 4.0583182222E-01 4.0583182222E-01 xangst_5img2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0265262073E+00 4.0583182222E-01 4.0583182222E-01 xangst_6img2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.1816998036E+00 4.0583182222E-01 4.0583182222E-01 xangst3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 4.0583182222E-01 4.0583182222E-01 4.0583182222E-01 xangst_2img3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 5.6100541848E-01 4.0583182222E-01 4.0583182222E-01 xangst_3img3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 7.1617901475E-01 4.0583182222E-01 4.0583182222E-01 xangst_4img3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 8.7135261102E-01 4.0583182222E-01 4.0583182222E-01 xangst_5img3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0265262073E+00 4.0583182222E-01 4.0583182222E-01 xangst_6img3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.1816998036E+00 4.0583182222E-01 4.0583182222E-01 xangst4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 4.0583182222E-01 4.0583182222E-01 4.0583182222E-01 xangst_2img4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 5.6100541848E-01 4.0583182222E-01 4.0583182222E-01 xangst_3img4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 7.1617901475E-01 4.0583182222E-01 4.0583182222E-01 xangst_4img4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 8.7135261102E-01 4.0583182222E-01 4.0583182222E-01 xangst_5img4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0265262073E+00 4.0583182222E-01 4.0583182222E-01 xangst_6img4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.1816998036E+00 4.0583182222E-01 4.0583182222E-01 xangst5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 4.0583182222E-01 4.0583182222E-01 4.0583182222E-01 xangst_2img5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 4.8341862035E-01 4.0583182222E-01 4.0583182222E-01 xangst_3img5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 5.6100541848E-01 4.0583182222E-01 4.0583182222E-01 xangst_4img5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 6.3859221662E-01 4.0583182222E-01 4.0583182222E-01 xangst_5img5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 7.1617901475E-01 4.0583182222E-01 4.0583182222E-01 xangst_6img5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 7.9376581288E-01 4.0583182222E-01 4.0583182222E-01 xangst_7img5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 8.7135261102E-01 4.0583182222E-01 4.0583182222E-01 xangst_8img5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 9.4893940915E-01 4.0583182222E-01 4.0583182222E-01 xangst_9img5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0265262073E+00 4.0583182222E-01 4.0583182222E-01 xangst_10img5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.1041130054E+00 4.0583182222E-01 4.0583182222E-01 xangst_11img5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.1816998036E+00 4.0583182222E-01 4.0583182222E-01 xcart1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 7.6691100000E-01 7.6691100000E-01 7.6691100000E-01 xcart_2img1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0601466000E+00 7.6691100000E-01 7.6691100000E-01 xcart_3img1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.3533822000E+00 7.6691100000E-01 7.6691100000E-01 xcart_4img1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.6466178000E+00 7.6691100000E-01 7.6691100000E-01 xcart_5img1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.9398534000E+00 7.6691100000E-01 7.6691100000E-01 xcart_6img1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.2330890000E+00 7.6691100000E-01 7.6691100000E-01 xcart2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 7.6691100000E-01 7.6691100000E-01 7.6691100000E-01 xcart_2img2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0601466000E+00 7.6691100000E-01 7.6691100000E-01 xcart_3img2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.3533822000E+00 7.6691100000E-01 7.6691100000E-01 xcart_4img2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.6466178000E+00 7.6691100000E-01 7.6691100000E-01 xcart_5img2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.9398534000E+00 7.6691100000E-01 7.6691100000E-01 xcart_6img2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.2330890000E+00 7.6691100000E-01 7.6691100000E-01 xcart3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 7.6691100000E-01 7.6691100000E-01 7.6691100000E-01 xcart_2img3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0601466000E+00 7.6691100000E-01 7.6691100000E-01 xcart_3img3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.3533822000E+00 7.6691100000E-01 7.6691100000E-01 xcart_4img3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.6466178000E+00 7.6691100000E-01 7.6691100000E-01 xcart_5img3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.9398534000E+00 7.6691100000E-01 7.6691100000E-01 xcart_6img3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.2330890000E+00 7.6691100000E-01 7.6691100000E-01 xcart4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 7.6691100000E-01 7.6691100000E-01 7.6691100000E-01 xcart_2img4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0601466000E+00 7.6691100000E-01 7.6691100000E-01 xcart_3img4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.3533822000E+00 7.6691100000E-01 7.6691100000E-01 xcart_4img4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.6466178000E+00 7.6691100000E-01 7.6691100000E-01 xcart_5img4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.9398534000E+00 7.6691100000E-01 7.6691100000E-01 xcart_6img4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.2330890000E+00 7.6691100000E-01 7.6691100000E-01 xcart5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 7.6691100000E-01 7.6691100000E-01 7.6691100000E-01 xcart_2img5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 9.1352880000E-01 7.6691100000E-01 7.6691100000E-01 xcart_3img5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0601466000E+00 7.6691100000E-01 7.6691100000E-01 xcart_4img5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.2067644000E+00 7.6691100000E-01 7.6691100000E-01 xcart_5img5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.3533822000E+00 7.6691100000E-01 7.6691100000E-01 xcart_6img5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.5000000000E+00 7.6691100000E-01 7.6691100000E-01 xcart_7img5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.6466178000E+00 7.6691100000E-01 7.6691100000E-01 xcart_8img5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.7932356000E+00 7.6691100000E-01 7.6691100000E-01 xcart_9img5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.9398534000E+00 7.6691100000E-01 7.6691100000E-01 xcart_10img5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.0864712000E+00 7.6691100000E-01 7.6691100000E-01 xcart_11img5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.2330890000E+00 7.6691100000E-01 7.6691100000E-01 xred1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.5563700000E-01 2.5563700000E-01 2.5563700000E-01 xred_2img1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 3.5338220000E-01 2.5563700000E-01 2.5563700000E-01 xred_3img1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 4.5112740000E-01 2.5563700000E-01 2.5563700000E-01 xred_4img1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 5.4887260000E-01 2.5563700000E-01 2.5563700000E-01 xred_5img1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 6.4661780000E-01 2.5563700000E-01 2.5563700000E-01 xred_6img1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 7.4436300000E-01 2.5563700000E-01 2.5563700000E-01 xred2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.5563700000E-01 2.5563700000E-01 2.5563700000E-01 xred_2img2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 3.5338220000E-01 2.5563700000E-01 2.5563700000E-01 xred_3img2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 4.5112740000E-01 2.5563700000E-01 2.5563700000E-01 xred_4img2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 5.4887260000E-01 2.5563700000E-01 2.5563700000E-01 xred_5img2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 6.4661780000E-01 2.5563700000E-01 2.5563700000E-01 xred_6img2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 7.4436300000E-01 2.5563700000E-01 2.5563700000E-01 xred3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.5563700000E-01 2.5563700000E-01 2.5563700000E-01 xred_2img3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 3.5338220000E-01 2.5563700000E-01 2.5563700000E-01 xred_3img3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 4.5112740000E-01 2.5563700000E-01 2.5563700000E-01 xred_4img3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 5.4887260000E-01 2.5563700000E-01 2.5563700000E-01 xred_5img3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 6.4661780000E-01 2.5563700000E-01 2.5563700000E-01 xred_6img3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 7.4436300000E-01 2.5563700000E-01 2.5563700000E-01 xred4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.5563700000E-01 2.5563700000E-01 2.5563700000E-01 xred_2img4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 3.5338220000E-01 2.5563700000E-01 2.5563700000E-01 xred_3img4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 4.5112740000E-01 2.5563700000E-01 2.5563700000E-01 xred_4img4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 5.4887260000E-01 2.5563700000E-01 2.5563700000E-01 xred_5img4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 6.4661780000E-01 2.5563700000E-01 2.5563700000E-01 xred_6img4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 7.4436300000E-01 2.5563700000E-01 2.5563700000E-01 xred5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.5563700000E-01 2.5563700000E-01 2.5563700000E-01 xred_2img5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 3.0450960000E-01 2.5563700000E-01 2.5563700000E-01 xred_3img5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 3.5338220000E-01 2.5563700000E-01 2.5563700000E-01 xred_4img5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 4.0225480000E-01 2.5563700000E-01 2.5563700000E-01 xred_5img5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 4.5112740000E-01 2.5563700000E-01 2.5563700000E-01 xred_6img5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 5.0000000000E-01 2.5563700000E-01 2.5563700000E-01 xred_7img5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 5.4887260000E-01 2.5563700000E-01 2.5563700000E-01 xred_8img5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 5.9774520000E-01 2.5563700000E-01 2.5563700000E-01 xred_9img5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 6.4661780000E-01 2.5563700000E-01 2.5563700000E-01 xred_10img5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 6.9549040000E-01 2.5563700000E-01 2.5563700000E-01 xred_11img5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 7.4436300000E-01 2.5563700000E-01 2.5563700000E-01 znucl 1.00000 1.00000 ================================================================================ 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. ================================================================================ == DATASET 1 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 1, } dimensions: {natom: 2, nkpt: 20, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 78, } cutoff_energies: {ecut: 15.0, pawecutdg: -1.0, } electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) ================================================================================ IMAGE COPY FOR 1 TIME STEP ================================================================================ -------------------------------------------------------------------------------- IMAGE COPY - CELL # 1/ 6 -------------------------------------------------------------------------------- Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000 R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000 R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333 Unit cell volume ucvol= 2.7000000E+01 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12 ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429 getcut : COMMENT - Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2 is sufficient for exact treatment of convolution. Such a large boxcut is a waste : you could raise ecut e.g. ecut= 19.739209 Hartrees makes boxcut=2 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/PseudosTM_pwteter/1h.pspnc - pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/PseudosTM_pwteter/1h.pspnc - Troullier-Martins psp for element H Thu Oct 27 17:28:54 EDT 1994 - 1.00000 1.00000 940714 znucl, zion, pspdat 1 1 0 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well 0 7.740 11.990 0 1.5855604 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg Note: local psp for atom with Z= 1.0 pspatm : epsatm= 0.04198703 --- l ekb(1:nproj) --> pspatm: atomic psp has been read and splines computed - pspini: atom type 2 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/PseudosTM_pwteter/1h.pspnc - pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/PseudosTM_pwteter/1h.pspnc - Troullier-Martins psp for element H Thu Oct 27 17:28:54 EDT 1994 - 1.00000 1.00000 940714 znucl, zion, pspdat 1 1 0 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well 0 7.740 11.990 0 1.5855604 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg Note: local psp for atom with Z= 1.0 pspatm : epsatm= 0.04198703 --- l ekb(1:nproj) --> pspatm: atomic psp has been read and splines computed 1.67948119E-01 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598 ================================================================================ --- !BeginCycle iteration_state: {dtset: 1, timimage: 1, image: 1, } solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, } tolerances: {toldff: 2.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.0597986410181 -1.060E+00 8.238E-07 1.855E+00 4.104E-03 4.104E-03 ETOT 2 -1.0614822690807 -1.684E-03 4.427E-10 7.343E-03 3.989E-03 1.145E-04 ETOT 3 -1.0614839800090 -1.711E-06 3.218E-09 1.030E-04 8.432E-05 3.023E-05 ETOT 4 -1.0614840094681 -2.946E-08 1.402E-10 2.040E-08 2.719E-05 3.035E-06 ETOT 5 -1.0614840094725 -4.392E-12 1.464E-14 6.182E-12 6.648E-07 2.370E-06 ETOT 6 -1.0614840094725 -2.220E-15 7.939E-18 6.132E-15 6.945E-09 2.363E-06 At SCF step 6, forces are converged : for the second time, max diff in force= 6.945E-09 < toldff= 2.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.68214884E-03 sigma(3 2)= -9.98371227E-05 sigma(2 2)= -5.68214884E-03 sigma(3 1)= -9.98371228E-05 sigma(3 3)= -5.68214884E-03 sigma(2 1)= -9.98371228E-05 --- !ResultsGS iteration_state: {dtset: 1, timimage: 1, image: 1, } comment : Summary of ground state results lattice_vectors: - [ 3.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 3.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 3.0000000, ] lattice_lengths: [ 3.00000, 3.00000, 3.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 2.7000000E+01 convergence: {deltae: -2.220E-15, res2: 6.132E-15, residm: 7.939E-18, diffor: 6.945E-09, } etotal : -1.06148401E+00 entropy : 0.00000000E+00 fermie : 2.60507877E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -5.68214884E-03, -9.98371228E-05, -9.98371228E-05, ] - [ -9.98371228E-05, -5.68214884E-03, -9.98371227E-05, ] - [ -9.98371228E-05, -9.98371227E-05, -5.68214884E-03, ] pressure_GPa: 1.6717E+02 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H] - [ 2.5564E-01, 2.5564E-01, 2.5564E-01, H] cartesian_forces: # hartree/bohr - [ 2.36279750E-06, 2.36279995E-06, 2.36279995E-06, ] - [ -2.36279750E-06, -2.36279995E-06, -2.36279995E-06, ] force_length_stats: {min: 4.09248814E-06, max: 4.09248814E-06, mean: 4.09248814E-06, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.39892037 2 2.00000 2.41558242 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 29.520E-19; max= 79.386E-19 reduced coordinates (array xred) for 2 atoms 0.000000000000 0.000000000000 0.000000000000 0.255637000000 0.255637000000 0.255637000000 rms dE/dt= 7.0884E-06; max dE/dt= 7.0884E-06; dE/dt below (all hartree) 1 -0.000007088420 -0.000007088429 -0.000007088429 2 0.000007088365 0.000007088371 0.000007088371 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 2 0.40583182221697 0.40583182221697 0.40583182221697 cartesian forces (hartree/bohr) at end: 1 0.00000236279750 0.00000236279995 0.00000236279995 2 -0.00000236279750 -0.00000236279995 -0.00000236279995 frms,max,avg= 2.3627991E-06 2.3627999E-06 9.282E-12 9.561E-12 9.561E-12 h/b cartesian forces (eV/Angstrom) at end: 1 0.00012149992214 0.00012150004811 0.00012150004811 2 -0.00012149992214 -0.00012150004811 -0.00012150004811 frms,max,avg= 1.2150001E-04 1.2150005E-04 4.773E-10 4.917E-10 4.917E-10 e/A length scales= 3.000000000000 3.000000000000 3.000000000000 bohr = 1.587531625770 1.587531625770 1.587531625770 angstroms Fermi (or HOMO) energy (hartree) = 0.26051 Average Vxc (hartree)= -0.44952 Eigenvalues (hartree) for nkpt= 20 k points: kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord) -0.44462 prteigrs : prtvol=0 or 1, do not print more k-points. --- !EnergyTerms iteration_state : {dtset: 1, timimage: 1, image: 1, } comment : Components of total free energy in Hartree kinetic : 1.39869327661040E+00 hartree : 1.05641568140405E-01 xc : -7.93850350856755E-01 Ewald energy : -1.02549460571959E+00 psp_core : 6.22030071870939E-03 local_psp : -7.52694198365695E-01 non_local_psp : 0.00000000000000E+00 total_energy : -1.06148400947253E+00 total_energy_eV : -2.88844488430088E+01 band_energy : -1.80523037287060E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.68214884E-03 sigma(3 2)= -9.98371227E-05 sigma(2 2)= -5.68214884E-03 sigma(3 1)= -9.98371228E-05 sigma(3 3)= -5.68214884E-03 sigma(2 1)= -9.98371228E-05 -Cartesian components of stress tensor (GPa) [Pressure= 1.6717E+02 GPa] - sigma(1 1)= -1.67174562E+02 sigma(3 2)= -2.93730907E+00 - sigma(2 2)= -1.67174563E+02 sigma(3 1)= -2.93730907E+00 - sigma(3 3)= -1.67174563E+02 sigma(2 1)= -2.93730907E+00 -------------------------------------------------------------------------------- IMAGE COPY - CELL # 2/ 6 -------------------------------------------------------------------------------- Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000 R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000 R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333 Unit cell volume ucvol= 2.7000000E+01 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12 ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429 getcut : COMMENT - Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2 is sufficient for exact treatment of convolution. Such a large boxcut is a waste : you could raise ecut e.g. ecut= 19.739209 Hartrees makes boxcut=2 -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598 ================================================================================ --- !BeginCycle iteration_state: {dtset: 1, timimage: 1, image: 2, } solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, } tolerances: {toldff: 2.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.0567669633207 -1.057E+00 1.469E-06 1.044E+00 2.489E-02 2.489E-02 ETOT 2 -1.0576516456946 -8.847E-04 7.880E-10 5.032E-03 3.204E-03 2.168E-02 ETOT 3 -1.0576533420073 -1.696E-06 8.307E-09 3.994E-05 1.573E-04 2.153E-02 ETOT 4 -1.0576533531458 -1.114E-08 7.527E-11 1.022E-08 1.945E-05 2.151E-02 ETOT 5 -1.0576533531484 -2.541E-12 9.012E-15 2.669E-12 6.029E-07 2.151E-02 ETOT 6 -1.0576533531484 -4.663E-15 1.159E-17 1.602E-15 6.185E-09 2.151E-02 At SCF step 6, forces are converged : for the second time, max diff in force= 6.185E-09 < toldff= 2.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.52252090E-03 sigma(3 2)= 3.37475723E-04 sigma(2 2)= -5.33044383E-03 sigma(3 1)= 4.04072157E-04 sigma(3 3)= -5.33044383E-03 sigma(2 1)= 4.04072157E-04 --- !ResultsGS iteration_state: {dtset: 1, timimage: 1, image: 2, } comment : Summary of ground state results lattice_vectors: - [ 3.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 3.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 3.0000000, ] lattice_lengths: [ 3.00000, 3.00000, 3.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 2.7000000E+01 convergence: {deltae: -4.663E-15, res2: 1.602E-15, residm: 1.159E-17, diffor: 6.185E-09, } etotal : -1.05765335E+00 entropy : 0.00000000E+00 fermie : 2.97445024E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -4.52252090E-03, 4.04072157E-04, 4.04072157E-04, ] - [ 4.04072157E-04, -5.33044383E-03, 3.37475723E-04, ] - [ 4.04072157E-04, 3.37475723E-04, -5.33044383E-03, ] pressure_GPa: 1.4890E+02 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H] - [ 3.5338E-01, 2.5564E-01, 2.5564E-01, H] cartesian_forces: # hartree/bohr - [ 2.15075654E-02, 1.73840832E-02, 1.73840832E-02, ] - [ -2.15075654E-02, -1.73840832E-02, -1.73840832E-02, ] force_length_stats: {min: 3.26647832E-02, max: 3.26647832E-02, mean: 3.26647832E-02, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.39851075 2 2.00000 2.42359944 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 18.267E-19; max= 11.589E-18 reduced coordinates (array xred) for 2 atoms 0.000000000000 0.000000000000 0.000000000000 0.353382200000 0.255637000000 0.255637000000 rms dE/dt= 5.6577E-02; max dE/dt= 6.4523E-02; dE/dt below (all hartree) 1 -0.064522696091 -0.052152249460 -0.052152249460 2 0.064522696209 0.052152249465 0.052152249465 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 2 0.56100541848418 0.40583182221697 0.40583182221697 cartesian forces (hartree/bohr) at end: 1 0.02150756538336 0.01738408315409 0.01738408315409 2 -0.02150756538336 -0.01738408315409 -0.01738408315409 frms,max,avg= 1.8859021E-02 2.1507565E-02 -1.977E-11 -8.768E-13 -8.768E-13 h/b cartesian forces (eV/Angstrom) at end: 1 1.10596338625381 0.89392542248830 0.89392542248830 2 -1.10596338625381 -0.89392542248830 -0.89392542248830 frms,max,avg= 9.6976979E-01 1.1059634E+00 -1.017E-09 -4.509E-11 -4.509E-11 e/A length scales= 3.000000000000 3.000000000000 3.000000000000 bohr = 1.587531625770 1.587531625770 1.587531625770 angstroms Fermi (or HOMO) energy (hartree) = 0.29745 Average Vxc (hartree)= -0.45435 Eigenvalues (hartree) for nkpt= 20 k points: kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord) -0.43536 prteigrs : prtvol=0 or 1, do not print more k-points. --- !EnergyTerms iteration_state : {dtset: 1, timimage: 1, image: 2, } comment : Components of total free energy in Hartree kinetic : 1.32668004160786E+00 hartree : 7.70496124912695E-02 xc : -7.76373752375020E-01 Ewald energy : -1.08797538150788E+00 psp_core : 6.22030071870939E-03 local_psp : -6.03254174083316E-01 non_local_psp : 0.00000000000000E+00 total_energy : -1.05765335314837E+00 total_energy_eV : -2.87802113833365E+01 band_energy : -1.37188143612537E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.52252090E-03 sigma(3 2)= 3.37475723E-04 sigma(2 2)= -5.33044383E-03 sigma(3 1)= 4.04072157E-04 sigma(3 3)= -5.33044383E-03 sigma(2 1)= 4.04072157E-04 -Cartesian components of stress tensor (GPa) [Pressure= 1.4890E+02 GPa] - sigma(1 1)= -1.33057136E+02 sigma(3 2)= 9.92887689E+00 - sigma(2 2)= -1.56827046E+02 sigma(3 1)= 1.18882113E+01 - sigma(3 3)= -1.56827046E+02 sigma(2 1)= 1.18882113E+01 -------------------------------------------------------------------------------- IMAGE COPY - CELL # 3/ 6 -------------------------------------------------------------------------------- Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000 R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000 R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333 Unit cell volume ucvol= 2.7000000E+01 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12 ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429 getcut : COMMENT - Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2 is sufficient for exact treatment of convolution. Such a large boxcut is a waste : you could raise ecut e.g. ecut= 19.739209 Hartrees makes boxcut=2 -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598 ================================================================================ --- !BeginCycle iteration_state: {dtset: 1, timimage: 1, image: 3, } solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, } tolerances: {toldff: 2.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.0516064804959 -1.052E+00 3.135E-06 5.455E-01 1.803E-02 1.803E-02 ETOT 2 -1.0519901513502 -3.837E-04 1.466E-10 4.365E-03 1.440E-03 1.856E-02 ETOT 3 -1.0519922273186 -2.076E-06 1.145E-08 1.012E-05 8.822E-05 1.861E-02 ETOT 4 -1.0519922299229 -2.604E-09 2.222E-11 6.312E-09 3.944E-06 1.861E-02 ETOT 5 -1.0519922299248 -1.839E-12 1.162E-14 2.316E-12 4.999E-07 1.860E-02 ETOT 6 -1.0519922299248 -4.441E-16 5.974E-18 3.005E-15 7.721E-09 1.860E-02 At SCF step 6, forces are converged : for the second time, max diff in force= 7.721E-09 < toldff= 2.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -3.58269192E-03 sigma(3 2)= 3.50237965E-04 sigma(2 2)= -5.41809824E-03 sigma(3 1)= 2.29985972E-04 sigma(3 3)= -5.41809824E-03 sigma(2 1)= 2.29985972E-04 --- !ResultsGS iteration_state: {dtset: 1, timimage: 1, image: 3, } comment : Summary of ground state results lattice_vectors: - [ 3.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 3.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 3.0000000, ] lattice_lengths: [ 3.00000, 3.00000, 3.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 2.7000000E+01 convergence: {deltae: -4.441E-16, res2: 3.005E-15, residm: 5.974E-18, diffor: 7.721E-09, } etotal : -1.05199223E+00 entropy : 0.00000000E+00 fermie : 3.16287680E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -3.58269192E-03, 2.29985972E-04, 2.29985972E-04, ] - [ 2.29985972E-04, -5.41809824E-03, 3.50237965E-04, ] - [ 2.29985972E-04, 3.50237965E-04, -5.41809824E-03, ] pressure_GPa: 1.4141E+02 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H] - [ 4.5113E-01, 2.5564E-01, 2.5564E-01, H] cartesian_forces: # hartree/bohr - [ 1.23400721E-02, 1.86046848E-02, 1.86046848E-02, ] - [ -1.23400721E-02, -1.86046848E-02, -1.86046848E-02, ] force_length_stats: {min: 2.90610731E-02, max: 2.90610731E-02, mean: 2.90610731E-02, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.39968513 2 2.00000 2.43087627 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 18.927E-19; max= 59.743E-19 reduced coordinates (array xred) for 2 atoms 0.000000000000 0.000000000000 0.000000000000 0.451127400000 0.255637000000 0.255637000000 rms dE/dt= 5.0335E-02; max dE/dt= 5.5814E-02; dE/dt below (all hartree) 1 -0.037020216219 -0.055814054434 -0.055814054434 2 0.037020216215 0.055814054435 0.055814054435 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 2 0.71617901475139 0.40583182221697 0.40583182221697 cartesian forces (hartree/bohr) at end: 1 0.01234007207231 0.01860468481145 0.01860468481145 2 -0.01234007207231 -0.01860468481145 -0.01860468481145 frms,max,avg= 1.6778418E-02 1.8604685E-02 5.796E-13 -1.300E-13 -1.300E-13 h/b cartesian forces (eV/Angstrom) at end: 1 0.63455196589909 0.95669127804602 0.95669127804602 2 -0.63455196589909 -0.95669127804602 -0.95669127804602 frms,max,avg= 8.6278089E-01 9.5669128E-01 2.980E-11 -6.685E-12 -6.685E-12 e/A length scales= 3.000000000000 3.000000000000 3.000000000000 bohr = 1.587531625770 1.587531625770 1.587531625770 angstroms Fermi (or HOMO) energy (hartree) = 0.31629 Average Vxc (hartree)= -0.45753 Eigenvalues (hartree) for nkpt= 20 k points: kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord) -0.43095 prteigrs : prtvol=0 or 1, do not print more k-points. --- !EnergyTerms iteration_state : {dtset: 1, timimage: 1, image: 3, } comment : Components of total free energy in Hartree kinetic : 1.28169939424061E+00 hartree : 5.85257311898076E-02 xc : -7.64948732287524E-01 Ewald energy : -1.12223048054044E+00 psp_core : 6.22030071870939E-03 local_psp : -5.11258443245938E-01 non_local_psp : 0.00000000000000E+00 total_energy : -1.05199222992477E+00 total_energy_eV : -2.86261643862204E+01 band_energy : -1.12125686571618E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -3.58269192E-03 sigma(3 2)= 3.50237965E-04 sigma(2 2)= -5.41809824E-03 sigma(3 1)= 2.29985972E-04 sigma(3 3)= -5.41809824E-03 sigma(2 1)= 2.29985972E-04 -Cartesian components of stress tensor (GPa) [Pressure= 1.4141E+02 GPa] - sigma(1 1)= -1.05406418E+02 sigma(3 2)= 1.03043550E+01 - sigma(2 2)= -1.59405927E+02 sigma(3 1)= 6.76641976E+00 - sigma(3 3)= -1.59405927E+02 sigma(2 1)= 6.76641976E+00 -------------------------------------------------------------------------------- IMAGE COPY - CELL # 4/ 6 -------------------------------------------------------------------------------- Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000 R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000 R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333 Unit cell volume ucvol= 2.7000000E+01 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12 ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429 getcut : COMMENT - Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2 is sufficient for exact treatment of convolution. Such a large boxcut is a waste : you could raise ecut e.g. ecut= 19.739209 Hartrees makes boxcut=2 -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598 ================================================================================ --- !BeginCycle iteration_state: {dtset: 1, timimage: 1, image: 4, } solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, } tolerances: {toldff: 2.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.0516066118295 -1.052E+00 2.419E-06 5.455E-01 1.803E-02 1.803E-02 ETOT 2 -1.0519901507641 -3.835E-04 1.468E-10 4.366E-03 1.429E-03 1.856E-02 ETOT 3 -1.0519922273203 -2.077E-06 1.145E-08 1.012E-05 8.830E-05 1.861E-02 ETOT 4 -1.0519922299229 -2.603E-09 2.224E-11 6.291E-09 3.941E-06 1.861E-02 ETOT 5 -1.0519922299248 -1.837E-12 1.161E-14 2.310E-12 4.997E-07 1.860E-02 ETOT 6 -1.0519922299248 -8.882E-16 6.027E-18 3.041E-15 7.661E-09 1.860E-02 At SCF step 6, forces are converged : for the second time, max diff in force= 7.661E-09 < toldff= 2.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -3.58269192E-03 sigma(3 2)= 3.50237965E-04 sigma(2 2)= -5.41809824E-03 sigma(3 1)= -2.29985972E-04 sigma(3 3)= -5.41809824E-03 sigma(2 1)= -2.29985972E-04 --- !ResultsGS iteration_state: {dtset: 1, timimage: 1, image: 4, } comment : Summary of ground state results lattice_vectors: - [ 3.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 3.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 3.0000000, ] lattice_lengths: [ 3.00000, 3.00000, 3.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 2.7000000E+01 convergence: {deltae: -8.882E-16, res2: 3.041E-15, residm: 6.027E-18, diffor: 7.661E-09, } etotal : -1.05199223E+00 entropy : 0.00000000E+00 fermie : 3.16287680E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -3.58269192E-03, -2.29985972E-04, -2.29985972E-04, ] - [ -2.29985972E-04, -5.41809824E-03, 3.50237965E-04, ] - [ -2.29985972E-04, 3.50237965E-04, -5.41809824E-03, ] pressure_GPa: 1.4141E+02 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H] - [ 5.4887E-01, 2.5564E-01, 2.5564E-01, H] cartesian_forces: # hartree/bohr - [ -1.23400721E-02, 1.86046848E-02, 1.86046848E-02, ] - [ 1.23400721E-02, -1.86046848E-02, -1.86046848E-02, ] force_length_stats: {min: 2.90610732E-02, max: 2.90610732E-02, mean: 2.90610732E-02, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.39968513 2 2.00000 2.43087627 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 19.621E-19; max= 60.267E-19 reduced coordinates (array xred) for 2 atoms 0.000000000000 0.000000000000 0.000000000000 0.548872600000 0.255637000000 0.255637000000 rms dE/dt= 5.0335E-02; max dE/dt= 5.5814E-02; dE/dt below (all hartree) 1 0.037020216238 -0.055814054461 -0.055814054461 2 -0.037020216214 0.055814054433 0.055814054433 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 2 0.87135261101861 0.40583182221697 0.40583182221697 cartesian forces (hartree/bohr) at end: 1 -0.01234007207543 0.01860468481556 0.01860468481556 2 0.01234007207543 -0.01860468481556 -0.01860468481556 frms,max,avg= 1.6778418E-02 1.8604685E-02 -4.040E-12 4.687E-12 4.687E-12 h/b cartesian forces (eV/Angstrom) at end: 1 -0.63455196605913 0.95669127825694 0.95669127825694 2 0.63455196605913 -0.95669127825694 -0.95669127825694 frms,max,avg= 8.6278089E-01 9.5669128E-01 -2.077E-10 2.410E-10 2.410E-10 e/A length scales= 3.000000000000 3.000000000000 3.000000000000 bohr = 1.587531625770 1.587531625770 1.587531625770 angstroms Fermi (or HOMO) energy (hartree) = 0.31629 Average Vxc (hartree)= -0.45753 Eigenvalues (hartree) for nkpt= 20 k points: kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord) -0.43128 prteigrs : prtvol=0 or 1, do not print more k-points. --- !EnergyTerms iteration_state : {dtset: 1, timimage: 1, image: 4, } comment : Components of total free energy in Hartree kinetic : 1.28169939424912E+00 hartree : 5.85257311919909E-02 xc : -7.64948732289045E-01 Ewald energy : -1.12223048054044E+00 psp_core : 6.22030071870939E-03 local_psp : -5.11258443255105E-01 non_local_psp : 0.00000000000000E+00 total_energy : -1.05199222992477E+00 total_energy_eV : -2.86261643862204E+01 band_energy : -1.12125686592312E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -3.58269192E-03 sigma(3 2)= 3.50237965E-04 sigma(2 2)= -5.41809824E-03 sigma(3 1)= -2.29985972E-04 sigma(3 3)= -5.41809824E-03 sigma(2 1)= -2.29985972E-04 -Cartesian components of stress tensor (GPa) [Pressure= 1.4141E+02 GPa] - sigma(1 1)= -1.05406418E+02 sigma(3 2)= 1.03043550E+01 - sigma(2 2)= -1.59405927E+02 sigma(3 1)= -6.76641976E+00 - sigma(3 3)= -1.59405927E+02 sigma(2 1)= -6.76641976E+00 -------------------------------------------------------------------------------- IMAGE COPY - CELL # 5/ 6 -------------------------------------------------------------------------------- Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000 R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000 R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333 Unit cell volume ucvol= 2.7000000E+01 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12 ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429 getcut : COMMENT - Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2 is sufficient for exact treatment of convolution. Such a large boxcut is a waste : you could raise ecut e.g. ecut= 19.739209 Hartrees makes boxcut=2 -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598 ================================================================================ --- !BeginCycle iteration_state: {dtset: 1, timimage: 1, image: 5, } solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, } tolerances: {toldff: 2.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.0567674730061 -1.057E+00 1.007E-06 1.044E+00 2.488E-02 2.488E-02 ETOT 2 -1.0576516439262 -8.842E-04 7.854E-10 5.035E-03 3.194E-03 2.168E-02 ETOT 3 -1.0576533420181 -1.698E-06 8.315E-09 3.991E-05 1.574E-04 2.153E-02 ETOT 4 -1.0576533531458 -1.113E-08 7.530E-11 1.021E-08 1.943E-05 2.151E-02 ETOT 5 -1.0576533531484 -2.534E-12 8.950E-15 2.659E-12 6.031E-07 2.151E-02 ETOT 6 -1.0576533531484 -2.442E-15 1.154E-17 1.552E-15 6.162E-09 2.151E-02 At SCF step 6, forces are converged : for the second time, max diff in force= 6.162E-09 < toldff= 2.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.52252090E-03 sigma(3 2)= 3.37475723E-04 sigma(2 2)= -5.33044383E-03 sigma(3 1)= -4.04072157E-04 sigma(3 3)= -5.33044383E-03 sigma(2 1)= -4.04072157E-04 --- !ResultsGS iteration_state: {dtset: 1, timimage: 1, image: 5, } comment : Summary of ground state results lattice_vectors: - [ 3.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 3.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 3.0000000, ] lattice_lengths: [ 3.00000, 3.00000, 3.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 2.7000000E+01 convergence: {deltae: -2.442E-15, res2: 1.552E-15, residm: 1.154E-17, diffor: 6.162E-09, } etotal : -1.05765335E+00 entropy : 0.00000000E+00 fermie : 2.97445024E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -4.52252090E-03, -4.04072157E-04, -4.04072157E-04, ] - [ -4.04072157E-04, -5.33044383E-03, 3.37475723E-04, ] - [ -4.04072157E-04, 3.37475723E-04, -5.33044383E-03, ] pressure_GPa: 1.4890E+02 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H] - [ 6.4662E-01, 2.5564E-01, 2.5564E-01, H] cartesian_forces: # hartree/bohr - [ -2.15075654E-02, 1.73840832E-02, 1.73840832E-02, ] - [ 2.15075654E-02, -1.73840832E-02, -1.73840832E-02, ] force_length_stats: {min: 3.26647832E-02, max: 3.26647832E-02, mean: 3.26647832E-02, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.39851075 2 2.00000 2.42359944 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 17.175E-19; max= 11.543E-18 reduced coordinates (array xred) for 2 atoms 0.000000000000 0.000000000000 0.000000000000 0.646617800000 0.255637000000 0.255637000000 rms dE/dt= 5.6577E-02; max dE/dt= 6.4523E-02; dE/dt below (all hartree) 1 0.064522696134 -0.052152249473 -0.052152249473 2 -0.064522696223 0.052152249450 0.052152249450 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 2 1.02652620728582 0.40583182221697 0.40583182221697 cartesian forces (hartree/bohr) at end: 1 -0.02150756539294 0.01738408315374 0.01738408315374 2 0.02150756539294 -0.01738408315374 -0.01738408315374 frms,max,avg= 1.8859021E-02 2.1507565E-02 1.480E-11 3.829E-12 3.829E-12 h/b cartesian forces (eV/Angstrom) at end: 1 -1.10596338674641 0.89392542247047 0.89392542247047 2 1.10596338674641 -0.89392542247047 -0.89392542247047 frms,max,avg= 9.6976979E-01 1.1059634E+00 7.608E-10 1.969E-10 1.969E-10 e/A length scales= 3.000000000000 3.000000000000 3.000000000000 bohr = 1.587531625770 1.587531625770 1.587531625770 angstroms Fermi (or HOMO) energy (hartree) = 0.29745 Average Vxc (hartree)= -0.45435 Eigenvalues (hartree) for nkpt= 20 k points: kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord) -0.43621 prteigrs : prtvol=0 or 1, do not print more k-points. --- !EnergyTerms iteration_state : {dtset: 1, timimage: 1, image: 5, } comment : Components of total free energy in Hartree kinetic : 1.32668004161617E+00 hartree : 7.70496124941920E-02 xc : -7.76373752376888E-01 Ewald energy : -1.08797538150788E+00 psp_core : 6.22030071870939E-03 local_psp : -6.03254174092675E-01 non_local_psp : 0.00000000000000E+00 total_energy : -1.05765335314837E+00 total_energy_eV : -2.87802113833364E+01 band_energy : -1.37188143632668E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.52252090E-03 sigma(3 2)= 3.37475723E-04 sigma(2 2)= -5.33044383E-03 sigma(3 1)= -4.04072157E-04 sigma(3 3)= -5.33044383E-03 sigma(2 1)= -4.04072157E-04 -Cartesian components of stress tensor (GPa) [Pressure= 1.4890E+02 GPa] - sigma(1 1)= -1.33057136E+02 sigma(3 2)= 9.92887689E+00 - sigma(2 2)= -1.56827046E+02 sigma(3 1)= -1.18882113E+01 - sigma(3 3)= -1.56827046E+02 sigma(2 1)= -1.18882113E+01 -------------------------------------------------------------------------------- IMAGE COPY - CELL # 6/ 6 -------------------------------------------------------------------------------- Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000 R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000 R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333 Unit cell volume ucvol= 2.7000000E+01 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12 ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429 getcut : COMMENT - Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2 is sufficient for exact treatment of convolution. Such a large boxcut is a waste : you could raise ecut e.g. ecut= 19.739209 Hartrees makes boxcut=2 -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598 ================================================================================ --- !BeginCycle iteration_state: {dtset: 1, timimage: 1, image: 6, } solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, } tolerances: {toldff: 2.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.0597991460615 -1.060E+00 6.426E-07 1.855E+00 4.101E-03 4.101E-03 ETOT 2 -1.0614822684105 -1.683E-03 4.425E-10 7.343E-03 3.987E-03 1.146E-04 ETOT 3 -1.0614839800225 -1.712E-06 3.214E-09 1.029E-04 8.438E-05 3.023E-05 ETOT 4 -1.0614840094681 -2.945E-08 1.402E-10 2.041E-08 2.719E-05 3.034E-06 ETOT 5 -1.0614840094725 -4.397E-12 1.468E-14 6.193E-12 6.643E-07 2.370E-06 ETOT 6 -1.0614840094725 2.220E-15 8.010E-18 6.166E-15 6.970E-09 2.363E-06 At SCF step 6, forces are converged : for the second time, max diff in force= 6.970E-09 < toldff= 2.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.68214884E-03 sigma(3 2)= -9.98371229E-05 sigma(2 2)= -5.68214884E-03 sigma(3 1)= 9.98371230E-05 sigma(3 3)= -5.68214884E-03 sigma(2 1)= 9.98371230E-05 --- !ResultsGS iteration_state: {dtset: 1, timimage: 1, image: 6, } comment : Summary of ground state results lattice_vectors: - [ 3.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 3.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 3.0000000, ] lattice_lengths: [ 3.00000, 3.00000, 3.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 2.7000000E+01 convergence: {deltae: 2.220E-15, res2: 6.166E-15, residm: 8.010E-18, diffor: 6.970E-09, } etotal : -1.06148401E+00 entropy : 0.00000000E+00 fermie : 2.60507877E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -5.68214884E-03, 9.98371230E-05, 9.98371230E-05, ] - [ 9.98371230E-05, -5.68214884E-03, -9.98371229E-05, ] - [ 9.98371230E-05, -9.98371229E-05, -5.68214884E-03, ] pressure_GPa: 1.6717E+02 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H] - [ 7.4436E-01, 2.5564E-01, 2.5564E-01, H] cartesian_forces: # hartree/bohr - [ -2.36279599E-06, 2.36279836E-06, 2.36279836E-06, ] - [ 2.36279599E-06, -2.36279836E-06, -2.36279836E-06, ] force_length_stats: {min: 4.09248544E-06, max: 4.09248544E-06, mean: 4.09248544E-06, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.39892037 2 2.00000 2.41558242 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 29.966E-19; max= 80.105E-19 reduced coordinates (array xred) for 2 atoms 0.000000000000 0.000000000000 0.000000000000 0.744363000000 0.255637000000 0.255637000000 rms dE/dt= 7.0884E-06; max dE/dt= 7.0884E-06; dE/dt below (all hartree) 1 0.000007088409 -0.000007088418 -0.000007088418 2 -0.000007088367 0.000007088373 0.000007088373 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 2 1.18169980355303 0.40583182221697 0.40583182221697 cartesian forces (hartree/bohr) at end: 1 -0.00000236279599 0.00000236279836 0.00000236279836 2 0.00000236279599 -0.00000236279836 -0.00000236279836 frms,max,avg= 2.3627976E-06 2.3627984E-06 -6.946E-12 7.505E-12 7.505E-12 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00012149984458 0.00012149996649 0.00012149996649 2 0.00012149984458 -0.00012149996649 -0.00012149996649 frms,max,avg= 1.2149993E-04 1.2149997E-04 -3.572E-10 3.859E-10 3.859E-10 e/A length scales= 3.000000000000 3.000000000000 3.000000000000 bohr = 1.587531625770 1.587531625770 1.587531625770 angstroms Fermi (or HOMO) energy (hartree) = 0.26051 Average Vxc (hartree)= -0.44952 Eigenvalues (hartree) for nkpt= 20 k points: kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord) -0.44565 prteigrs : prtvol=0 or 1, do not print more k-points. --- !EnergyTerms iteration_state : {dtset: 1, timimage: 1, image: 6, } comment : Components of total free energy in Hartree kinetic : 1.39869327659640E+00 hartree : 1.05641568135704E-01 xc : -7.93850350853779E-01 Ewald energy : -1.02549460571959E+00 psp_core : 6.22030071870939E-03 local_psp : -7.52694198349960E-01 non_local_psp : 0.00000000000000E+00 total_energy : -1.06148400947252E+00 total_energy_eV : -2.88844488430087E+01 band_energy : -1.80523037240384E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.68214884E-03 sigma(3 2)= -9.98371229E-05 sigma(2 2)= -5.68214884E-03 sigma(3 1)= 9.98371230E-05 sigma(3 3)= -5.68214884E-03 sigma(2 1)= 9.98371230E-05 -Cartesian components of stress tensor (GPa) [Pressure= 1.6717E+02 GPa] - sigma(1 1)= -1.67174562E+02 sigma(3 2)= -2.93730907E+00 - sigma(2 2)= -1.67174562E+02 sigma(3 1)= 2.93730908E+00 - sigma(3 3)= -1.67174562E+02 sigma(2 1)= 2.93730908E+00 ================================================================================ == DATASET 2 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 2, } dimensions: {natom: 2, nkpt: 20, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 78, } cutoff_energies: {ecut: 15.0, pawecutdg: -1.0, } electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 3, optcell: 0, iscf: 7, paral_kgb: 0, } ... Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) ================================================================================ IMAGE COPY FOR 1 TIME STEP ================================================================================ -------------------------------------------------------------------------------- IMAGE COPY - CELL # 1/ 6 -------------------------------------------------------------------------------- Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000 R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000 R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333 Unit cell volume ucvol= 2.7000000E+01 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12 ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429 getcut : COMMENT - Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2 is sufficient for exact treatment of convolution. Such a large boxcut is a waste : you could raise ecut e.g. ecut= 19.739209 Hartrees makes boxcut=2 -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598 ================================================================================ === [ionmov= 3] Broyden-Fletcher-Goldfard-Shanno method (forces,Tot energy) ================================================================================ --- Iteration: ( 1/20) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 2, timimage: 1, image: 1, itime: 1, icycle: 1, } solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, } tolerances: {toldff: 2.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.0597986410181 -1.060E+00 8.238E-07 1.855E+00 4.104E-03 4.104E-03 ETOT 2 -1.0614822690807 -1.684E-03 4.427E-10 7.343E-03 3.989E-03 1.145E-04 ETOT 3 -1.0614839800090 -1.711E-06 3.218E-09 1.030E-04 8.432E-05 3.023E-05 ETOT 4 -1.0614840094681 -2.946E-08 1.402E-10 2.040E-08 2.719E-05 3.035E-06 ETOT 5 -1.0614840094725 -4.392E-12 1.464E-14 6.182E-12 6.648E-07 2.370E-06 ETOT 6 -1.0614840094725 -2.220E-15 7.939E-18 6.132E-15 6.945E-09 2.363E-06 At SCF step 6, forces are converged : for the second time, max diff in force= 6.945E-09 < toldff= 2.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.68214884E-03 sigma(3 2)= -9.98371227E-05 sigma(2 2)= -5.68214884E-03 sigma(3 1)= -9.98371228E-05 sigma(3 3)= -5.68214884E-03 sigma(2 1)= -9.98371228E-05 --- !ResultsGS iteration_state: {dtset: 2, timimage: 1, image: 1, itime: 1, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 3.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 3.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 3.0000000, ] lattice_lengths: [ 3.00000, 3.00000, 3.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 2.7000000E+01 convergence: {deltae: -2.220E-15, res2: 6.132E-15, residm: 7.939E-18, diffor: 6.945E-09, } etotal : -1.06148401E+00 entropy : 0.00000000E+00 fermie : 2.60507877E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -5.68214884E-03, -9.98371228E-05, -9.98371228E-05, ] - [ -9.98371228E-05, -5.68214884E-03, -9.98371227E-05, ] - [ -9.98371228E-05, -9.98371227E-05, -5.68214884E-03, ] pressure_GPa: 1.6717E+02 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H] - [ 2.5564E-01, 2.5564E-01, 2.5564E-01, H] cartesian_forces: # hartree/bohr - [ 2.36279750E-06, 2.36279995E-06, 2.36279995E-06, ] - [ -2.36279750E-06, -2.36279995E-06, -2.36279995E-06, ] force_length_stats: {min: 4.09248814E-06, max: 4.09248814E-06, mean: 4.09248814E-06, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.39892037 2 2.00000 2.41558242 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 7.66911000000000E-01 7.66911000000000E-01 7.66911000000000E-01 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.55637000000000E-01 2.55637000000000E-01 2.55637000000000E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.36280E-06 2.36280E-06 (free atoms) 2.36279749587211E-06 2.36279994549306E-06 2.36279994549306E-06 -2.36279749587211E-06 -2.36279994549306E-06 -2.36279994549306E-06 Gradient of E wrt nuclear positions in reduced coordinates (gred) -7.08839248761634E-06 -7.08839983647918E-06 -7.08839983647918E-06 7.08839248761634E-06 7.08839983647918E-06 7.08839983647918E-06 Total energy (etotal) [Ha]= -1.06148400947253E+00 At Broyd/MD step 1, gradients are converged : max grad (force/stress) = 2.3628E-06 < tolmxf= 2.0000E-05 ha/bohr (free atoms) ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 29.520E-19; max= 79.386E-19 reduced coordinates (array xred) for 2 atoms 0.000000000000 0.000000000000 0.000000000000 0.255637000000 0.255637000000 0.255637000000 rms dE/dt= 7.0884E-06; max dE/dt= 7.0884E-06; dE/dt below (all hartree) 1 -0.000007088420 -0.000007088429 -0.000007088429 2 0.000007088365 0.000007088371 0.000007088371 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 2 0.40583182221697 0.40583182221697 0.40583182221697 cartesian forces (hartree/bohr) at end: 1 0.00000236279750 0.00000236279995 0.00000236279995 2 -0.00000236279750 -0.00000236279995 -0.00000236279995 frms,max,avg= 2.3627991E-06 2.3627999E-06 9.282E-12 9.561E-12 9.561E-12 h/b cartesian forces (eV/Angstrom) at end: 1 0.00012149992214 0.00012150004811 0.00012150004811 2 -0.00012149992214 -0.00012150004811 -0.00012150004811 frms,max,avg= 1.2150001E-04 1.2150005E-04 4.773E-10 4.917E-10 4.917E-10 e/A length scales= 3.000000000000 3.000000000000 3.000000000000 bohr = 1.587531625770 1.587531625770 1.587531625770 angstroms Fermi (or HOMO) energy (hartree) = 0.26051 Average Vxc (hartree)= -0.44952 Eigenvalues (hartree) for nkpt= 20 k points: kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord) -0.44462 prteigrs : prtvol=0 or 1, do not print more k-points. --- !EnergyTerms iteration_state : {dtset: 2, timimage: 1, image: 1, itime: 1, icycle: 1, } comment : Components of total free energy in Hartree kinetic : 1.39869327661040E+00 hartree : 1.05641568140405E-01 xc : -7.93850350856755E-01 Ewald energy : -1.02549460571959E+00 psp_core : 6.22030071870939E-03 local_psp : -7.52694198365695E-01 non_local_psp : 0.00000000000000E+00 total_energy : -1.06148400947253E+00 total_energy_eV : -2.88844488430088E+01 band_energy : -1.80523037287060E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.68214884E-03 sigma(3 2)= -9.98371227E-05 sigma(2 2)= -5.68214884E-03 sigma(3 1)= -9.98371228E-05 sigma(3 3)= -5.68214884E-03 sigma(2 1)= -9.98371228E-05 -Cartesian components of stress tensor (GPa) [Pressure= 1.6717E+02 GPa] - sigma(1 1)= -1.67174562E+02 sigma(3 2)= -2.93730907E+00 - sigma(2 2)= -1.67174563E+02 sigma(3 1)= -2.93730907E+00 - sigma(3 3)= -1.67174563E+02 sigma(2 1)= -2.93730907E+00 -------------------------------------------------------------------------------- IMAGE COPY - CELL # 2/ 6 -------------------------------------------------------------------------------- Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000 R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000 R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333 Unit cell volume ucvol= 2.7000000E+01 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12 ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429 getcut : COMMENT - Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2 is sufficient for exact treatment of convolution. Such a large boxcut is a waste : you could raise ecut e.g. ecut= 19.739209 Hartrees makes boxcut=2 -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598 ================================================================================ === [ionmov= 3] Broyden-Fletcher-Goldfard-Shanno method (forces,Tot energy) ================================================================================ --- Iteration: ( 1/20) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 2, timimage: 1, image: 2, itime: 1, icycle: 1, } solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, } tolerances: {toldff: 2.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.0567669633207 -1.057E+00 1.469E-06 1.044E+00 2.489E-02 2.489E-02 ETOT 2 -1.0576516456946 -8.847E-04 7.880E-10 5.032E-03 3.204E-03 2.168E-02 ETOT 3 -1.0576533420073 -1.696E-06 8.307E-09 3.994E-05 1.573E-04 2.153E-02 ETOT 4 -1.0576533531458 -1.114E-08 7.527E-11 1.022E-08 1.945E-05 2.151E-02 ETOT 5 -1.0576533531484 -2.541E-12 9.012E-15 2.669E-12 6.029E-07 2.151E-02 ETOT 6 -1.0576533531484 -4.663E-15 1.159E-17 1.602E-15 6.185E-09 2.151E-02 At SCF step 6, forces are converged : for the second time, max diff in force= 6.185E-09 < toldff= 2.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.52252090E-03 sigma(3 2)= 3.37475723E-04 sigma(2 2)= -5.33044383E-03 sigma(3 1)= 4.04072157E-04 sigma(3 3)= -5.33044383E-03 sigma(2 1)= 4.04072157E-04 --- !ResultsGS iteration_state: {dtset: 2, timimage: 1, image: 2, itime: 1, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 3.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 3.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 3.0000000, ] lattice_lengths: [ 3.00000, 3.00000, 3.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 2.7000000E+01 convergence: {deltae: -4.663E-15, res2: 1.602E-15, residm: 1.159E-17, diffor: 6.185E-09, } etotal : -1.05765335E+00 entropy : 0.00000000E+00 fermie : 2.97445024E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -4.52252090E-03, 4.04072157E-04, 4.04072157E-04, ] - [ 4.04072157E-04, -5.33044383E-03, 3.37475723E-04, ] - [ 4.04072157E-04, 3.37475723E-04, -5.33044383E-03, ] pressure_GPa: 1.4890E+02 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H] - [ 3.5338E-01, 2.5564E-01, 2.5564E-01, H] cartesian_forces: # hartree/bohr - [ 2.15075654E-02, 1.73840832E-02, 1.73840832E-02, ] - [ -2.15075654E-02, -1.73840832E-02, -1.73840832E-02, ] force_length_stats: {min: 3.26647832E-02, max: 3.26647832E-02, mean: 3.26647832E-02, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.39851075 2 2.00000 2.42359944 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 1.06014660000000E+00 7.66911000000000E-01 7.66911000000000E-01 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.53382200000000E-01 2.55637000000000E-01 2.55637000000000E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.15076E-02 1.88590E-02 (free atoms) 2.15075653833556E-02 1.73840831540861E-02 1.73840831540861E-02 -2.15075653833556E-02 -1.73840831540861E-02 -1.73840831540861E-02 Gradient of E wrt nuclear positions in reduced coordinates (gred) -6.45226961500668E-02 -5.21522494622583E-02 -5.21522494622583E-02 6.45226961500668E-02 5.21522494622583E-02 5.21522494622583E-02 Total energy (etotal) [Ha]= -1.05765335314837E+00 --- Iteration: ( 2/20) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 2, timimage: 1, image: 2, itime: 2, icycle: 1, } solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, } tolerances: {toldff: 2.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.0586737153935 -1.059E+00 4.205E-10 2.613E-02 2.618E-03 1.918E-02 ETOT 2 -1.0586754891675 -1.774E-06 4.928E-13 1.399E-05 8.019E-04 1.998E-02 ETOT 3 -1.0586754943725 -5.205E-09 4.389E-11 8.425E-08 2.553E-05 2.001E-02 ETOT 4 -1.0586754944218 -4.923E-11 4.371E-13 4.206E-10 1.464E-06 2.001E-02 ETOT 5 -1.0586754944220 -2.873E-13 2.914E-15 1.652E-12 8.753E-08 2.001E-02 At SCF step 5, forces are converged : for the second time, max diff in force= 8.753E-08 < toldff= 2.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.66167928E-03 sigma(3 2)= 2.93563626E-04 sigma(2 2)= -5.38378205E-03 sigma(3 1)= 3.62511964E-04 sigma(3 3)= -5.38378205E-03 sigma(2 1)= 3.62511964E-04 --- !ResultsGS iteration_state: {dtset: 2, timimage: 1, image: 2, itime: 2, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 3.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 3.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 3.0000000, ] lattice_lengths: [ 3.00000, 3.00000, 3.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 2.7000000E+01 convergence: {deltae: -2.873E-13, res2: 1.652E-12, residm: 2.914E-15, diffor: 8.753E-08, } etotal : -1.05867549E+00 entropy : 0.00000000E+00 fermie : 2.91627846E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -4.66167928E-03, 3.62511964E-04, 3.62511964E-04, ] - [ 3.62511964E-04, -5.38378205E-03, 2.93563626E-04, ] - [ 3.62511964E-04, 2.93563626E-04, -5.38378205E-03, ] pressure_GPa: 1.5131E+02 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H] - [ 3.4621E-01, 2.4984E-01, 2.4984E-01, H] cartesian_forces: # hartree/bohr - [ 2.00077914E-02, 1.55901808E-02, 1.55901808E-02, ] - [ -2.00077914E-02, -1.55901808E-02, -1.55901808E-02, ] force_length_stats: {min: 2.97727928E-02, max: 2.97727928E-02, mean: 2.97727928E-02, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.40125964 2 2.00000 2.43418431 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 1.03863903461664E+00 7.49526916845914E-01 7.49526916845914E-01 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.46213011538882E-01 2.49842305615305E-01 2.49842305615305E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.00078E-02 1.71893E-02 (free atoms) 2.00077913613152E-02 1.55901808484900E-02 1.55901808484900E-02 -2.00077913613152E-02 -1.55901808484900E-02 -1.55901808484900E-02 Gradient of E wrt nuclear positions in reduced coordinates (gred) -6.00233740839456E-02 -4.67705425454701E-02 -4.67705425454701E-02 6.00233740839456E-02 4.67705425454701E-02 4.67705425454701E-02 Total energy (etotal) [Ha]= -1.05867549442205E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-1.02214E-03 Relative =-9.65957E-04 --- Iteration: ( 3/20) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 2, timimage: 1, image: 2, itime: 3, icycle: 1, } solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, } tolerances: {toldff: 2.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.0613141348623 -1.061E+00 1.450E-08 4.041E-01 2.326E-02 4.307E-03 ETOT 2 -1.0613433854353 -2.925E-05 6.024E-11 2.777E-04 3.134E-03 1.502E-03 ETOT 3 -1.0613434468869 -6.145E-08 5.359E-10 1.149E-06 1.127E-04 1.389E-03 ETOT 4 -1.0613434472293 -3.425E-10 3.896E-12 3.807E-09 6.369E-06 1.383E-03 ETOT 5 -1.0613434472316 -2.240E-12 1.835E-14 1.085E-11 3.156E-07 1.383E-03 ETOT 6 -1.0613434472316 -4.441E-15 4.219E-17 2.744E-14 1.387E-08 1.383E-03 At SCF step 6, forces are converged : for the second time, max diff in force= 1.387E-08 < toldff= 2.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.63663358E-03 sigma(3 2)= -1.02500437E-04 sigma(2 2)= -5.74835274E-03 sigma(3 1)= -1.19389873E-04 sigma(3 3)= -5.74835274E-03 sigma(2 1)= -1.19389873E-04 --- !ResultsGS iteration_state: {dtset: 2, timimage: 1, image: 2, itime: 3, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 3.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 3.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 3.0000000, ] lattice_lengths: [ 3.00000, 3.00000, 3.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 2.7000000E+01 convergence: {deltae: -4.441E-15, res2: 2.744E-14, residm: 4.219E-17, diffor: 1.387E-08, } etotal : -1.06134345E+00 entropy : 0.00000000E+00 fermie : 2.58555779E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -5.63663358E-03, -1.19389873E-04, -1.19389873E-04, ] - [ -1.19389873E-04, -5.74835274E-03, -1.02500437E-04, ] - [ -1.19389873E-04, -1.02500437E-04, -5.74835274E-03, ] pressure_GPa: 1.6803E+02 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H] - [ 3.1107E-01, 2.2256E-01, 2.2256E-01, H] cartesian_forces: # hartree/bohr - [ -3.07387223E-06, -1.38262142E-03, -1.38262142E-03, ] - [ 3.07387223E-06, 1.38262142E-03, 1.38262142E-03, ] force_length_stats: {min: 1.95532438E-03, max: 1.95532438E-03, mean: 1.95532438E-03, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.40668649 2 2.00000 2.45782822 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 9.33208415731708E-01 6.67668654099174E-01 6.67668654099174E-01 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.11069471910569E-01 2.22556218033058E-01 2.22556218033058E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.38262E-03 1.12891E-03 (free atoms) -3.07387222662549E-06 -1.38262142208677E-03 -1.38262142208677E-03 3.07387222662549E-06 1.38262142208677E-03 1.38262142208677E-03 Gradient of E wrt nuclear positions in reduced coordinates (gred) 9.22161667987647E-06 4.14786426626030E-03 4.14786426626030E-03 -9.22161667987647E-06 -4.14786426626030E-03 -4.14786426626030E-03 Total energy (etotal) [Ha]= -1.06134344723158E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-2.66795E-03 Relative =-2.51691E-03 --- Iteration: ( 4/20) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 2, timimage: 1, image: 2, itime: 4, icycle: 1, } solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, } tolerances: {toldff: 2.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.0613483592714 -1.061E+00 1.202E-11 5.266E-04 1.068E-03 1.065E-03 ETOT 2 -1.0613483756373 -1.637E-08 1.613E-15 3.695E-07 1.011E-04 9.715E-04 ETOT 3 -1.0613483757033 -6.598E-11 5.070E-13 4.394E-09 3.436E-06 9.683E-04 ETOT 4 -1.0613483757045 -1.271E-12 8.793E-15 1.108E-11 2.616E-07 9.681E-04 ETOT 5 -1.0613483757045 -5.329E-15 4.264E-17 4.248E-14 8.774E-09 9.681E-04 At SCF step 5, forces are converged : for the second time, max diff in force= 8.774E-09 < toldff= 2.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.60005261E-03 sigma(3 2)= -8.57420331E-05 sigma(2 2)= -5.73389394E-03 sigma(3 1)= -9.73729784E-05 sigma(3 3)= -5.73389394E-03 sigma(2 1)= -9.73729784E-05 --- !ResultsGS iteration_state: {dtset: 2, timimage: 1, image: 2, itime: 4, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 3.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 3.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 3.0000000, ] lattice_lengths: [ 3.00000, 3.00000, 3.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 2.7000000E+01 convergence: {deltae: -5.329E-15, res2: 4.248E-14, residm: 4.264E-17, diffor: 8.774E-09, } etotal : -1.06134838E+00 entropy : 0.00000000E+00 fermie : 2.59643155E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -5.60005261E-03, -9.73729784E-05, -9.73729784E-05, ] - [ -9.73729784E-05, -5.73389394E-03, -8.57420331E-05, ] - [ -9.73729784E-05, -8.57420331E-05, -5.73389394E-03, ] pressure_GPa: 1.6738E+02 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H] - [ 3.1177E-01, 2.2355E-01, 2.2355E-01, H] cartesian_forces: # hartree/bohr - [ 9.68069141E-04, -6.23303459E-04, -6.23303459E-04, ] - [ -9.68069141E-04, 6.23303459E-04, 6.23303459E-04, ] force_length_stats: {min: 1.30926402E-03, max: 1.30926402E-03, mean: 1.30926402E-03, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.40661583 2 2.00000 2.45830774 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 9.35317589915802E-01 6.70639975229373E-01 6.70639975229373E-01 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.11772529971934E-01 2.23546658409791E-01 2.23546658409791E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 9.68069E-04 7.55904E-04 (free atoms) 9.68069141019967E-04 -6.23303458953875E-04 -6.23303458953875E-04 -9.68069141019967E-04 6.23303458953875E-04 6.23303458953875E-04 Gradient of E wrt nuclear positions in reduced coordinates (gred) -2.90420742305990E-03 1.86991037686163E-03 1.86991037686163E-03 2.90420742305990E-03 -1.86991037686163E-03 -1.86991037686163E-03 Total energy (etotal) [Ha]= -1.06134837570454E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-4.92847E-06 Relative =-4.64361E-06 --- Iteration: ( 5/20) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 2, timimage: 1, image: 2, itime: 5, icycle: 1, } solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, } tolerances: {toldff: 2.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.0613509958154 -1.061E+00 2.738E-12 1.495E-04 2.495E-04 1.197E-03 ETOT 2 -1.0613510015845 -5.769E-09 2.065E-15 1.412E-07 5.003E-05 1.203E-03 ETOT 3 -1.0613510016120 -2.756E-11 1.846E-13 1.819E-09 1.555E-06 1.203E-03 ETOT 4 -1.0613510016125 -5.207E-13 3.225E-15 3.367E-12 1.054E-07 1.203E-03 At SCF step 4, forces are converged : for the second time, max diff in force= 1.054E-07 < toldff= 2.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.59151943E-03 sigma(3 2)= -8.16087136E-05 sigma(2 2)= -5.72972387E-03 sigma(3 1)= -9.19454388E-05 sigma(3 3)= -5.72972387E-03 sigma(2 1)= -9.19454388E-05 --- !ResultsGS iteration_state: {dtset: 2, timimage: 1, image: 2, itime: 5, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 3.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 3.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 3.0000000, ] lattice_lengths: [ 3.00000, 3.00000, 3.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 2.7000000E+01 convergence: {deltae: -5.207E-13, res2: 3.367E-12, residm: 3.225E-15, diffor: 1.054E-07, } etotal : -1.06135100E+00 entropy : 0.00000000E+00 fermie : 2.59934773E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -5.59151943E-03, -9.19454388E-05, -9.19454388E-05, ] - [ -9.19454388E-05, -5.72972387E-03, -8.16087136E-05, ] - [ -9.19454388E-05, -8.16087136E-05, -5.72972387E-03, ] pressure_GPa: 1.6722E+02 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H] - [ 3.1150E-01, 2.2409E-01, 2.2409E-01, H] cartesian_forces: # hartree/bohr - [ 1.20279635E-03, -4.25484364E-04, -4.25484364E-04, ] - [ -1.20279635E-03, 4.25484364E-04, 4.25484364E-04, ] force_length_stats: {min: 1.34491373E-03, max: 1.34491373E-03, mean: 1.34491373E-03, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.40646468 2 2.00000 2.45866007 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 9.34486772679150E-01 6.72283817920017E-01 6.72283817920017E-01 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.11495590893050E-01 2.24094605973339E-01 2.24094605973339E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.20280E-03 7.76486E-04 (free atoms) 1.20279635133400E-03 -4.25484364490446E-04 -4.25484364490446E-04 -1.20279635133400E-03 4.25484364490446E-04 4.25484364490446E-04 Gradient of E wrt nuclear positions in reduced coordinates (gred) -3.60838905400201E-03 1.27645309347134E-03 1.27645309347134E-03 3.60838905400201E-03 -1.27645309347134E-03 -1.27645309347134E-03 Total energy (etotal) [Ha]= -1.06135100161255E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-2.62591E-06 Relative =-2.47412E-06 --- Iteration: ( 6/20) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 2, timimage: 1, image: 2, itime: 6, icycle: 1, } solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, } tolerances: {toldff: 2.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.0613700011086 -1.061E+00 2.465E-10 1.206E-02 1.438E-03 2.050E-03 ETOT 2 -1.0613705466735 -5.456E-07 2.562E-13 1.163E-05 4.005E-04 2.281E-03 ETOT 3 -1.0613705490159 -2.342E-09 1.623E-11 1.504E-07 1.208E-05 2.286E-03 ETOT 4 -1.0613705490595 -4.355E-11 2.802E-13 3.114E-10 8.136E-07 2.285E-03 ETOT 5 -1.0613705490596 -1.379E-13 7.883E-16 9.648E-13 5.641E-08 2.285E-03 At SCF step 5, forces are converged : for the second time, max diff in force= 5.641E-08 < toldff= 2.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.55577920E-03 sigma(3 2)= -6.12312927E-05 sigma(2 2)= -5.70504984E-03 sigma(3 1)= -6.57931661E-05 sigma(3 3)= -5.70504984E-03 sigma(2 1)= -6.57931661E-05 --- !ResultsGS iteration_state: {dtset: 2, timimage: 1, image: 2, itime: 6, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 3.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 3.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 3.0000000, ] lattice_lengths: [ 3.00000, 3.00000, 3.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 2.7000000E+01 convergence: {deltae: -1.379E-13, res2: 9.648E-13, residm: 7.883E-16, diffor: 5.641E-08, } etotal : -1.06137055E+00 entropy : 0.00000000E+00 fermie : 2.61464940E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -5.55577920E-03, -6.57931661E-05, -6.57931661E-05, ] - [ -6.57931661E-05, -5.70504984E-03, -6.12312927E-05, ] - [ -6.57931661E-05, -6.12312927E-05, -5.70504984E-03, ] pressure_GPa: 1.6638E+02 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H] - [ 3.0733E-01, 2.2857E-01, 2.2857E-01, H] cartesian_forces: # hartree/bohr - [ 2.28524003E-03, 5.98818680E-04, 5.98818680E-04, ] - [ -2.28524003E-03, -5.98818680E-04, -5.98818680E-04, ] force_length_stats: {min: 2.43710681E-03, max: 2.43710681E-03, mean: 2.43710681E-03, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.40498480 2 2.00000 2.45208364 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 9.22002070487717E-01 6.85717821892385E-01 6.85717821892385E-01 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.07334023495906E-01 2.28572607297462E-01 2.28572607297462E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.28524E-03 1.40706E-03 (free atoms) 2.28524002883399E-03 5.98818679822590E-04 5.98818679822590E-04 -2.28524002883399E-03 -5.98818679822590E-04 -5.98818679822590E-04 Gradient of E wrt nuclear positions in reduced coordinates (gred) -6.85572008650198E-03 -1.79645603946777E-03 -1.79645603946777E-03 6.85572008650198E-03 1.79645603946777E-03 1.79645603946777E-03 Total energy (etotal) [Ha]= -1.06137054905964E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-1.95474E-05 Relative =-1.84173E-05 --- Iteration: ( 7/20) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 2, timimage: 1, image: 2, itime: 7, icycle: 1, } solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, } tolerances: {toldff: 2.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.0613935771762 -1.061E+00 5.827E-10 2.593E-02 1.280E-03 2.323E-03 ETOT 2 -1.0613948199339 -1.243E-06 7.710E-13 2.477E-05 5.313E-04 2.855E-03 ETOT 3 -1.0613948250328 -5.099E-09 4.038E-11 3.161E-07 1.474E-05 2.868E-03 ETOT 4 -1.0613948251251 -9.231E-11 5.981E-13 7.199E-10 9.895E-07 2.868E-03 ETOT 5 -1.0613948251254 -3.231E-13 1.618E-15 2.147E-12 8.259E-08 2.868E-03 At SCF step 5, forces are converged : for the second time, max diff in force= 8.259E-08 < toldff= 2.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.54460259E-03 sigma(3 2)= -4.74658240E-05 sigma(2 2)= -5.68126582E-03 sigma(3 1)= -4.92609689E-05 sigma(3 3)= -5.68126582E-03 sigma(2 1)= -4.92609689E-05 --- !ResultsGS iteration_state: {dtset: 2, timimage: 1, image: 2, itime: 7, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 3.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 3.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 3.0000000, ] lattice_lengths: [ 3.00000, 3.00000, 3.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 2.7000000E+01 convergence: {deltae: -3.231E-13, res2: 2.147E-12, residm: 1.618E-15, diffor: 8.259E-08, } etotal : -1.06139483E+00 entropy : 0.00000000E+00 fermie : 2.62591628E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -5.54460259E-03, -4.92609689E-05, -4.92609689E-05, ] - [ -4.92609689E-05, -5.68126582E-03, -4.74658240E-05, ] - [ -4.92609689E-05, -4.74658240E-05, -5.68126582E-03, ] pressure_GPa: 1.6581E+02 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H] - [ 2.9973E-01, 2.3446E-01, 2.3446E-01, H] cartesian_forces: # hartree/bohr - [ 2.86808018E-03, 1.36360636E-03, 1.36360636E-03, ] - [ -2.86808018E-03, -1.36360636E-03, -1.36360636E-03, ] force_length_stats: {min: 3.45611466E-03, max: 3.45611466E-03, mean: 3.45611466E-03, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.40299573 2 2.00000 2.44841922 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 8.99186014055395E-01 7.03388903781534E-01 7.03388903781534E-01 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99728671351798E-01 2.34462967927178E-01 2.34462967927178E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.86808E-03 1.99539E-03 (free atoms) 2.86808018180648E-03 1.36360635558932E-03 1.36360635558932E-03 -2.86808018180648E-03 -1.36360635558932E-03 -1.36360635558932E-03 Gradient of E wrt nuclear positions in reduced coordinates (gred) -8.60424054541943E-03 -4.09081906676796E-03 -4.09081906676796E-03 8.60424054541943E-03 4.09081906676796E-03 4.09081906676796E-03 Total energy (etotal) [Ha]= -1.06139482512544E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-2.42761E-05 Relative =-2.28721E-05 --- Iteration: ( 8/20) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 2, timimage: 1, image: 2, itime: 8, icycle: 1, } solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, } tolerances: {toldff: 2.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.0614286872453 -1.061E+00 8.597E-10 6.237E-02 1.126E-03 2.489E-03 ETOT 2 -1.0614317032227 -3.016E-06 2.179E-12 6.062E-05 1.026E-03 2.775E-03 ETOT 3 -1.0614317156980 -1.248E-08 1.102E-10 7.437E-07 2.791E-05 2.803E-03 ETOT 4 -1.0614317159148 -2.168E-10 1.371E-12 1.851E-09 1.263E-06 2.803E-03 ETOT 5 -1.0614317159156 -8.280E-13 4.335E-15 5.344E-12 1.214E-07 2.803E-03 At SCF step 5, forces are converged : for the second time, max diff in force= 1.214E-07 < toldff= 2.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.56625599E-03 sigma(3 2)= -4.29539793E-05 sigma(2 2)= -5.65792653E-03 sigma(3 1)= -4.45930852E-05 sigma(3 3)= -5.65792653E-03 sigma(2 1)= -4.45930852E-05 --- !ResultsGS iteration_state: {dtset: 2, timimage: 1, image: 2, itime: 8, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 3.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 3.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 3.0000000, ] lattice_lengths: [ 3.00000, 3.00000, 3.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 2.7000000E+01 convergence: {deltae: -8.280E-13, res2: 5.344E-12, residm: 4.335E-15, diffor: 1.214E-07, } etotal : -1.06143172E+00 entropy : 0.00000000E+00 fermie : 2.63168488E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -5.56625599E-03, -4.45930852E-05, -4.45930852E-05, ] - [ -4.45930852E-05, -5.65792653E-03, -4.29539793E-05, ] - [ -4.45930852E-05, -4.29539793E-05, -5.65792653E-03, ] pressure_GPa: 1.6556E+02 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H] - [ 2.8585E-01, 2.4300E-01, 2.4300E-01, H] cartesian_forces: # hartree/bohr - [ 2.80283013E-03, 1.80857246E-03, 1.80857246E-03, ] - [ -2.80283013E-03, -1.80857246E-03, -1.80857246E-03, ] force_length_stats: {min: 3.79443348E-03, max: 3.79443348E-03, mean: 3.79443348E-03, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.40056085 2 2.00000 2.43263316 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 8.57551876500976E-01 7.29005197988079E-01 7.29005197988079E-01 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.85850625500325E-01 2.43001732662693E-01 2.43001732662693E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.80283E-03 2.19072E-03 (free atoms) 2.80283013306308E-03 1.80857245637455E-03 1.80857245637455E-03 -2.80283013306308E-03 -1.80857245637455E-03 -1.80857245637455E-03 Gradient of E wrt nuclear positions in reduced coordinates (gred) -8.40849039918924E-03 -5.42571736912364E-03 -5.42571736912364E-03 8.40849039918924E-03 5.42571736912364E-03 5.42571736912364E-03 Total energy (etotal) [Ha]= -1.06143171591561E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-3.68908E-05 Relative =-3.47563E-05 --- Iteration: ( 9/20) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 2, timimage: 1, image: 2, itime: 9, icycle: 1, } solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, } tolerances: {toldff: 2.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.0614645518856 -1.061E+00 9.797E-10 6.240E-02 2.312E-03 1.887E-03 ETOT 2 -1.0614677141339 -3.162E-06 2.689E-12 6.113E-05 1.211E-03 1.702E-03 ETOT 3 -1.0614677268004 -1.267E-08 1.186E-10 7.354E-07 3.478E-05 1.737E-03 ETOT 4 -1.0614677270144 -2.140E-10 1.324E-12 1.939E-09 9.247E-07 1.737E-03 ETOT 5 -1.0614677270153 -8.646E-13 4.142E-15 5.656E-12 1.121E-07 1.737E-03 At SCF step 5, forces are converged : for the second time, max diff in force= 1.121E-07 < toldff= 2.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.61955303E-03 sigma(3 2)= -6.08277080E-05 sigma(2 2)= -5.65677367E-03 sigma(3 1)= -6.31976721E-05 sigma(3 3)= -5.65677367E-03 sigma(2 1)= -6.31976721E-05 --- !ResultsGS iteration_state: {dtset: 2, timimage: 1, image: 2, itime: 9, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 3.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 3.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 3.0000000, ] lattice_lengths: [ 3.00000, 3.00000, 3.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 2.7000000E+01 convergence: {deltae: -8.646E-13, res2: 5.656E-12, residm: 4.142E-15, diffor: 1.121E-07, } etotal : -1.06146773E+00 entropy : 0.00000000E+00 fermie : 2.62385024E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -5.61955303E-03, -6.31976721E-05, -6.31976721E-05, ] - [ -6.31976721E-05, -5.65677367E-03, -6.08277080E-05, ] - [ -6.31976721E-05, -6.08277080E-05, -5.65677367E-03, ] pressure_GPa: 1.6606E+02 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H] - [ 2.7014E-01, 2.5047E-01, 2.5047E-01, H] cartesian_forces: # hartree/bohr - [ 1.73738682E-03, 1.33347871E-03, 1.33347871E-03, ] - [ -1.73738682E-03, -1.33347871E-03, -1.33347871E-03, ] force_length_stats: {min: 2.56414585E-03, max: 2.56414585E-03, mean: 2.56414585E-03, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.39919485 2 2.00000 2.42205503 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 8.10414449311348E-01 7.51405604972131E-01 7.51405604972131E-01 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.70138149770449E-01 2.50468534990710E-01 2.50468534990710E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.73739E-03 1.48041E-03 (free atoms) 1.73738681987537E-03 1.33347871254905E-03 1.33347871254905E-03 -1.73738681987537E-03 -1.33347871254905E-03 -1.33347871254905E-03 Gradient of E wrt nuclear positions in reduced coordinates (gred) -5.21216045962610E-03 -4.00043613764714E-03 -4.00043613764714E-03 5.21216045962610E-03 4.00043613764714E-03 4.00043613764714E-03 Total energy (etotal) [Ha]= -1.06146772701529E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-3.60111E-05 Relative =-3.39263E-05 --- Iteration: (10/20) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 2, timimage: 1, image: 2, itime: 10, icycle: 1, } solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, } tolerances: {toldff: 2.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.0614811602297 -1.061E+00 6.620E-10 4.655E-02 2.574E-03 8.365E-04 ETOT 2 -1.0614834740088 -2.314E-06 2.184E-12 4.303E-05 1.144E-03 3.452E-04 ETOT 3 -1.0614834828919 -8.883E-09 8.612E-11 5.052E-07 3.399E-05 3.417E-04 ETOT 4 -1.0614834830383 -1.464E-10 8.894E-13 1.398E-09 1.075E-06 3.428E-04 ETOT 5 -1.0614834830389 -6.113E-13 2.812E-15 4.240E-12 8.203E-08 3.427E-04 At SCF step 5, forces are converged : for the second time, max diff in force= 8.203E-08 < toldff= 2.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.67309998E-03 sigma(3 2)= -9.12952386E-05 sigma(2 2)= -5.67369331E-03 sigma(3 1)= -9.13875083E-05 sigma(3 3)= -5.67369331E-03 sigma(2 1)= -9.13875083E-05 --- !ResultsGS iteration_state: {dtset: 2, timimage: 1, image: 2, itime: 10, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 3.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 3.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 3.0000000, ] lattice_lengths: [ 3.00000, 3.00000, 3.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 2.7000000E+01 convergence: {deltae: -6.113E-13, res2: 4.240E-12, residm: 2.812E-15, diffor: 8.203E-08, } etotal : -1.06148348E+00 entropy : 0.00000000E+00 fermie : 2.60939451E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -5.67309998E-03, -9.13875083E-05, -9.13875083E-05, ] - [ -9.13875083E-05, -5.67369331E-03, -9.12952386E-05, ] - [ -9.13875083E-05, -9.12952386E-05, -5.67369331E-03, ] pressure_GPa: 1.6692E+02 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H] - [ 2.5624E-01, 2.5585E-01, 2.5585E-01, H] cartesian_forces: # hartree/bohr - [ 3.42690455E-04, 3.36266939E-04, 3.36266939E-04, ] - [ -3.42690455E-04, -3.36266939E-04, -3.36266939E-04, ] force_length_stats: {min: 5.86163506E-04, max: 5.86163506E-04, mean: 5.86163506E-04, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.39890147 2 2.00000 2.42036402 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 7.68713548037182E-01 7.67544767722867E-01 7.67544767722867E-01 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.56237849345727E-01 2.55848255907622E-01 2.55848255907622E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.42690E-04 3.38422E-04 (free atoms) 3.42690454735578E-04 3.36266938879064E-04 3.36266938879064E-04 -3.42690454735578E-04 -3.36266938879064E-04 -3.36266938879064E-04 Gradient of E wrt nuclear positions in reduced coordinates (gred) -1.02807136420673E-03 -1.00880081663719E-03 -1.00880081663719E-03 1.02807136420673E-03 1.00880081663719E-03 1.00880081663719E-03 Total energy (etotal) [Ha]= -1.06148348303891E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-1.57560E-05 Relative =-1.48435E-05 --- Iteration: (11/20) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 2, timimage: 1, image: 2, itime: 11, icycle: 1, } solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, } tolerances: {toldff: 2.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.0614839967138 -1.061E+00 2.783E-12 1.282E-04 4.288E-04 8.614E-05 ETOT 2 -1.0614840057299 -9.016E-09 1.503E-14 1.172E-07 8.183E-05 5.617E-06 ETOT 3 -1.0614840057545 -2.454E-11 2.214E-13 1.097E-09 2.972E-06 6.309E-06 ETOT 4 -1.0614840057548 -3.240E-13 2.397E-15 3.825E-12 1.491E-07 6.334E-06 ETOT 5 -1.0614840057548 -3.331E-15 1.348E-17 1.581E-14 4.499E-10 6.335E-06 At SCF step 5, forces are converged : for the second time, max diff in force= 4.499E-10 < toldff= 2.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.68257482E-03 sigma(3 2)= -9.98868122E-05 sigma(2 2)= -5.68187966E-03 sigma(3 1)= -9.97564892E-05 sigma(3 3)= -5.68187966E-03 sigma(2 1)= -9.97564892E-05 --- !ResultsGS iteration_state: {dtset: 2, timimage: 1, image: 2, itime: 11, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 3.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 3.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 3.0000000, ] lattice_lengths: [ 3.00000, 3.00000, 3.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 2.7000000E+01 convergence: {deltae: -3.331E-15, res2: 1.581E-14, residm: 1.348E-17, diffor: 4.499E-10, } etotal : -1.06148401E+00 entropy : 0.00000000E+00 fermie : 2.60509726E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -5.68257482E-03, -9.97564892E-05, -9.97564892E-05, ] - [ -9.97564892E-05, -5.68187966E-03, -9.98868122E-05, ] - [ -9.97564892E-05, -9.98868122E-05, -5.68187966E-03, ] pressure_GPa: 1.6717E+02 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H] - [ 2.5531E-01, 2.5580E-01, 2.5580E-01, H] cartesian_forces: # hartree/bohr - [ -1.18627608E-06, 6.33477315E-06, 6.33477315E-06, ] - [ 1.18627608E-06, -6.33477315E-06, -6.33477315E-06, ] force_length_stats: {min: 9.03692163E-06, max: 9.03692163E-06, mean: 9.03692163E-06, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.39892052 2 2.00000 2.41558278 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 7.65937232687983E-01 7.67404167856121E-01 7.67404167856121E-01 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.55312410895994E-01 2.55801389285374E-01 2.55801389285374E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 6.33477E-06 5.21747E-06 (free atoms) -1.18627608001985E-06 6.33477314892529E-06 6.33477314892529E-06 1.18627608001985E-06 -6.33477314892529E-06 -6.33477314892529E-06 Gradient of E wrt nuclear positions in reduced coordinates (gred) 3.55882824005954E-06 -1.90043194467759E-05 -1.90043194467759E-05 -3.55882824005954E-06 1.90043194467759E-05 1.90043194467759E-05 Total energy (etotal) [Ha]= -1.06148400575482E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-5.22716E-07 Relative =-4.92439E-07 At Broyd/MD step 11, gradients are converged : max grad (force/stress) = 6.3348E-06 < tolmxf= 2.0000E-05 ha/bohr (free atoms) ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 55.834E-19; max= 13.480E-18 reduced coordinates (array xred) for 2 atoms 0.000000000000 0.000000000000 0.000000000000 0.255312410896 0.255801389285 0.255801389285 rms dE/dt= 1.5652E-05; max dE/dt= 1.9004E-05; dE/dt below (all hartree) 1 0.000003559525 -0.000019004174 -0.000019004174 2 -0.000003558131 0.000019004465 0.000019004465 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 2 0.40531652674898 0.40609279540643 0.40609279540643 cartesian forces (hartree/bohr) at end: 1 -0.00000118627608 0.00000633477315 0.00000633477315 2 0.00000118627608 -0.00000633477315 -0.00000633477315 frms,max,avg= 5.2174691E-06 6.3347731E-06 -2.323E-10 -4.854E-11 -4.854E-11 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00006100076355 0.00032574710517 0.00032574710517 2 0.00006100076355 -0.00032574710517 -0.00032574710517 frms,max,avg= 2.6829303E-04 3.2574711E-04 -1.195E-08 -2.496E-09 -2.496E-09 e/A length scales= 3.000000000000 3.000000000000 3.000000000000 bohr = 1.587531625770 1.587531625770 1.587531625770 angstroms Fermi (or HOMO) energy (hartree) = 0.26051 Average Vxc (hartree)= -0.44952 Eigenvalues (hartree) for nkpt= 20 k points: kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord) -0.44462 prteigrs : prtvol=0 or 1, do not print more k-points. --- !EnergyTerms iteration_state : {dtset: 2, timimage: 1, image: 2, itime: 11, icycle: 1, } comment : Components of total free energy in Hartree kinetic : 1.39868973248074E+00 hartree : 1.05640198286350E-01 xc : -7.93849516607616E-01 Ewald energy : -1.02549785460291E+00 psp_core : 6.22030071870939E-03 local_psp : -7.52686866030095E-01 non_local_psp : 0.00000000000000E+00 total_energy : -1.06148400575482E+00 total_energy_eV : -2.88844487418448E+01 band_energy : -1.80520891657509E-01 ... rms coord change= 4.0037E-02 atom, delta coord (reduced): 1 0.000000000000 0.000000000000 0.000000000000 2 -0.098069789104 0.000164389285 0.000164389285 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.68257482E-03 sigma(3 2)= -9.98868122E-05 sigma(2 2)= -5.68187966E-03 sigma(3 1)= -9.97564892E-05 sigma(3 3)= -5.68187966E-03 sigma(2 1)= -9.97564892E-05 -Cartesian components of stress tensor (GPa) [Pressure= 1.6717E+02 GPa] - sigma(1 1)= -1.67187095E+02 sigma(3 2)= -2.93877098E+00 - sigma(2 2)= -1.67166643E+02 sigma(3 1)= -2.93493675E+00 - sigma(3 3)= -1.67166643E+02 sigma(2 1)= -2.93493675E+00 -------------------------------------------------------------------------------- IMAGE COPY - CELL # 3/ 6 -------------------------------------------------------------------------------- Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000 R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000 R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333 Unit cell volume ucvol= 2.7000000E+01 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12 ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429 getcut : COMMENT - Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2 is sufficient for exact treatment of convolution. Such a large boxcut is a waste : you could raise ecut e.g. ecut= 19.739209 Hartrees makes boxcut=2 -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598 ================================================================================ === [ionmov= 3] Broyden-Fletcher-Goldfard-Shanno method (forces,Tot energy) ================================================================================ --- Iteration: ( 1/20) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 2, timimage: 1, image: 3, itime: 1, icycle: 1, } solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, } tolerances: {toldff: 2.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.0516064804959 -1.052E+00 3.135E-06 5.455E-01 1.803E-02 1.803E-02 ETOT 2 -1.0519901513502 -3.837E-04 1.466E-10 4.365E-03 1.440E-03 1.856E-02 ETOT 3 -1.0519922273186 -2.076E-06 1.145E-08 1.012E-05 8.822E-05 1.861E-02 ETOT 4 -1.0519922299229 -2.604E-09 2.222E-11 6.312E-09 3.944E-06 1.861E-02 ETOT 5 -1.0519922299248 -1.839E-12 1.162E-14 2.316E-12 4.999E-07 1.860E-02 ETOT 6 -1.0519922299248 -4.441E-16 5.974E-18 3.005E-15 7.721E-09 1.860E-02 At SCF step 6, forces are converged : for the second time, max diff in force= 7.721E-09 < toldff= 2.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -3.58269192E-03 sigma(3 2)= 3.50237965E-04 sigma(2 2)= -5.41809824E-03 sigma(3 1)= 2.29985972E-04 sigma(3 3)= -5.41809824E-03 sigma(2 1)= 2.29985972E-04 --- !ResultsGS iteration_state: {dtset: 2, timimage: 1, image: 3, itime: 1, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 3.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 3.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 3.0000000, ] lattice_lengths: [ 3.00000, 3.00000, 3.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 2.7000000E+01 convergence: {deltae: -4.441E-16, res2: 3.005E-15, residm: 5.974E-18, diffor: 7.721E-09, } etotal : -1.05199223E+00 entropy : 0.00000000E+00 fermie : 3.16287680E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -3.58269192E-03, 2.29985972E-04, 2.29985972E-04, ] - [ 2.29985972E-04, -5.41809824E-03, 3.50237965E-04, ] - [ 2.29985972E-04, 3.50237965E-04, -5.41809824E-03, ] pressure_GPa: 1.4141E+02 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H] - [ 4.5113E-01, 2.5564E-01, 2.5564E-01, H] cartesian_forces: # hartree/bohr - [ 1.23400721E-02, 1.86046848E-02, 1.86046848E-02, ] - [ -1.23400721E-02, -1.86046848E-02, -1.86046848E-02, ] force_length_stats: {min: 2.90610731E-02, max: 2.90610731E-02, mean: 2.90610731E-02, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.39968513 2 2.00000 2.43087627 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 1.35338220000000E+00 7.66911000000000E-01 7.66911000000000E-01 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 4.51127400000000E-01 2.55637000000000E-01 2.55637000000000E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.86047E-02 1.67784E-02 (free atoms) 1.23400720723132E-02 1.86046848114543E-02 1.86046848114543E-02 -1.23400720723132E-02 -1.86046848114543E-02 -1.86046848114543E-02 Gradient of E wrt nuclear positions in reduced coordinates (gred) -3.70202162169395E-02 -5.58140544343628E-02 -5.58140544343628E-02 3.70202162169395E-02 5.58140544343628E-02 5.58140544343628E-02 Total energy (etotal) [Ha]= -1.05199222992477E+00 --- Iteration: ( 2/20) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 2, timimage: 1, image: 3, itime: 2, icycle: 1, } solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, } tolerances: {toldff: 2.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.0528313753347 -1.053E+00 2.090E-10 2.137E-02 1.572E-03 1.703E-02 ETOT 2 -1.0528324313799 -1.056E-06 1.314E-13 1.347E-05 9.644E-04 1.800E-02 ETOT 3 -1.0528324376585 -6.279E-09 7.448E-11 9.297E-08 2.720E-05 1.802E-02 ETOT 4 -1.0528324377255 -6.701E-11 8.100E-13 6.850E-10 1.576E-06 1.803E-02 ETOT 5 -1.0528324377261 -5.671E-13 5.421E-15 2.188E-12 1.075E-07 1.803E-02 At SCF step 5, forces are converged : for the second time, max diff in force= 1.075E-07 < toldff= 2.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -3.62084638E-03 sigma(3 2)= 3.36410971E-04 sigma(2 2)= -5.45673302E-03 sigma(3 1)= 2.45760594E-04 sigma(3 3)= -5.45673302E-03 sigma(2 1)= 2.45760594E-04 --- !ResultsGS iteration_state: {dtset: 2, timimage: 1, image: 3, itime: 2, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 3.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 3.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 3.0000000, ] lattice_lengths: [ 3.00000, 3.00000, 3.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 2.7000000E+01 convergence: {deltae: -5.671E-13, res2: 2.188E-12, residm: 5.421E-15, diffor: 1.075E-07, } etotal : -1.05283244E+00 entropy : 0.00000000E+00 fermie : 3.13212095E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -3.62084638E-03, 2.45760594E-04, 2.45760594E-04, ] - [ 2.45760594E-04, -5.45673302E-03, 3.36410971E-04, ] - [ 2.45760594E-04, 3.36410971E-04, -5.45673302E-03, ] pressure_GPa: 1.4254E+02 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H] - [ 4.4701E-01, 2.4944E-01, 2.4944E-01, H] cartesian_forces: # hartree/bohr - [ 1.33357890E-02, 1.80256556E-02, 1.80256556E-02, ] - [ -1.33357890E-02, -1.80256556E-02, -1.80256556E-02, ] force_length_stats: {min: 2.87696331E-02, max: 2.87696331E-02, mean: 2.87696331E-02, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.40496084 2 2.00000 2.43507898 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 1.34104212792769E+00 7.48306315188546E-01 7.48306315188546E-01 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 4.47014042642562E-01 2.49435438396182E-01 2.49435438396182E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.80257E-02 1.66102E-02 (free atoms) 1.33357889724005E-02 1.80256555906687E-02 1.80256555906687E-02 -1.33357889724005E-02 -1.80256555906687E-02 -1.80256555906687E-02 Gradient of E wrt nuclear positions in reduced coordinates (gred) -4.00073669172015E-02 -5.40769667720062E-02 -5.40769667720062E-02 4.00073669172015E-02 5.40769667720062E-02 5.40769667720062E-02 Total energy (etotal) [Ha]= -1.05283243772606E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-8.40208E-04 Relative =-7.98364E-04 --- Iteration: ( 3/20) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 2, timimage: 1, image: 3, itime: 3, icycle: 1, } solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, } tolerances: {toldff: 2.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.0594449986299 -1.059E+00 1.493E-07 3.056E+00 3.213E-02 1.709E-02 ETOT 2 -1.0596439173580 -1.989E-04 2.840E-10 8.197E-03 2.822E-03 1.667E-02 ETOT 3 -1.0596454069095 -1.490E-06 7.727E-09 5.876E-05 2.589E-04 1.661E-02 ETOT 4 -1.0596454215328 -1.462E-08 6.968E-11 7.784E-08 1.698E-05 1.661E-02 ETOT 5 -1.0596454215553 -2.247E-11 1.899E-13 1.059E-10 9.168E-08 1.661E-02 ETOT 6 -1.0596454215553 -2.554E-14 2.294E-16 3.830E-13 3.372E-08 1.661E-02 At SCF step 6, forces are converged : for the second time, max diff in force= 3.372E-08 < toldff= 2.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -6.51057954E-03 sigma(3 2)= -2.01742653E-04 sigma(2 2)= -5.83853296E-03 sigma(3 1)= -3.56908950E-04 sigma(3 3)= -5.83853296E-03 sigma(2 1)= -3.56908950E-04 --- !ResultsGS iteration_state: {dtset: 2, timimage: 1, image: 3, itime: 3, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 3.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 3.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 3.0000000, ] lattice_lengths: [ 3.00000, 3.00000, 3.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 2.7000000E+01 convergence: {deltae: -2.554E-14, res2: 3.830E-13, residm: 2.294E-16, diffor: 3.372E-08, } etotal : -1.05964542E+00 entropy : 0.00000000E+00 fermie : 2.37981967E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -6.51057954E-03, -3.56908950E-04, -3.56908950E-04, ] - [ -3.56908950E-04, -5.83853296E-03, -2.01742653E-04, ] - [ -3.56908950E-04, -2.01742653E-04, -5.83853296E-03, ] pressure_GPa: 1.7837E+02 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H] - [ 3.7320E-01, 1.4858E-01, 1.4858E-01, H] cartesian_forces: # hartree/bohr - [ -1.66108550E-02, -1.10059483E-02, -1.10059483E-02, ] - [ 1.66108550E-02, 1.10059483E-02, 1.10059483E-02, ] force_length_stats: {min: 2.27636179E-02, max: 2.27636179E-02, mean: 2.27636179E-02, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.44326224 2 2.00000 2.48307569 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 1.11960663750869E+00 4.45727663146757E-01 4.45727663146757E-01 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.73202212502897E-01 1.48575887715586E-01 1.48575887715586E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.66109E-02 1.31426E-02 (free atoms) -1.66108550250121E-02 -1.10059483288750E-02 -1.10059483288750E-02 1.66108550250121E-02 1.10059483288750E-02 1.10059483288750E-02 Gradient of E wrt nuclear positions in reduced coordinates (gred) 4.98325650750363E-02 3.30178449866250E-02 3.30178449866250E-02 -4.98325650750363E-02 -3.30178449866250E-02 -3.30178449866250E-02 Total energy (etotal) [Ha]= -1.05964542155534E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-6.81298E-03 Relative =-6.45023E-03 --- Iteration: ( 4/20) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 2, timimage: 1, image: 3, itime: 4, icycle: 1, } solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, } tolerances: {toldff: 2.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.0605536931542 -1.061E+00 2.658E-09 1.338E-01 2.235E-02 5.737E-03 ETOT 2 -1.0605580029362 -4.310E-06 6.836E-13 1.312E-04 1.980E-03 3.757E-03 ETOT 3 -1.0605580262950 -2.336E-08 1.347E-10 1.454E-06 7.390E-05 3.690E-03 ETOT 4 -1.0605580266784 -3.834E-10 2.714E-12 3.282E-09 5.306E-06 3.685E-03 ETOT 5 -1.0605580266795 -1.078E-12 6.837E-15 1.006E-11 9.775E-08 3.685E-03 ETOT 6 -1.0605580266795 -4.663E-15 3.865E-17 1.246E-14 8.365E-09 3.685E-03 At SCF step 6, forces are converged : for the second time, max diff in force= 8.365E-09 < toldff= 2.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.39463873E-03 sigma(3 2)= -4.94128035E-05 sigma(2 2)= -5.79704225E-03 sigma(3 1)= -3.12300321E-05 sigma(3 3)= -5.79704225E-03 sigma(2 1)= -3.12300321E-05 --- !ResultsGS iteration_state: {dtset: 2, timimage: 1, image: 3, itime: 4, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 3.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 3.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 3.0000000, ] lattice_lengths: [ 3.00000, 3.00000, 3.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 2.7000000E+01 convergence: {deltae: -4.663E-15, res2: 1.246E-14, residm: 3.865E-17, diffor: 8.365E-09, } etotal : -1.06055803E+00 entropy : 0.00000000E+00 fermie : 2.56850509E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -5.39463873E-03, -3.12300321E-05, -3.12300321E-05, ] - [ -3.12300321E-05, -5.79704225E-03, -4.94128035E-05, ] - [ -3.12300321E-05, -4.94128035E-05, -5.79704225E-03, ] pressure_GPa: 1.6661E+02 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H] - [ 3.8926E-01, 1.6786E-01, 1.6786E-01, H] cartesian_forces: # hartree/bohr - [ 3.68465171E-03, -7.99254617E-04, -7.99254617E-04, ] - [ -3.68465171E-03, 7.99254617E-04, 7.99254617E-04, ] force_length_stats: {min: 3.85412430E-03, max: 3.85412430E-03, mean: 3.85412430E-03, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.44435709 2 2.00000 2.48782620 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 1.16777383109236E+00 5.03565458989916E-01 5.03565458989916E-01 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.89257943697454E-01 1.67855152996639E-01 1.67855152996639E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.68465E-03 2.22518E-03 (free atoms) 3.68465170716808E-03 -7.99254616931073E-04 -7.99254616931073E-04 -3.68465170716808E-03 7.99254616931073E-04 7.99254616931073E-04 Gradient of E wrt nuclear positions in reduced coordinates (gred) -1.10539551215042E-02 2.39776385079322E-03 2.39776385079322E-03 1.10539551215042E-02 -2.39776385079322E-03 -2.39776385079322E-03 Total energy (etotal) [Ha]= -1.06055802667952E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-9.12605E-04 Relative =-8.60866E-04 --- Iteration: ( 5/20) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 2, timimage: 1, image: 3, itime: 5, icycle: 1, } solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, } tolerances: {toldff: 2.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.0605700644316 -1.061E+00 1.342E-11 3.938E-04 8.214E-04 2.863E-03 ETOT 2 -1.0605701006069 -3.618E-08 4.722E-14 2.516E-07 1.245E-04 2.988E-03 ETOT 3 -1.0605701006710 -6.409E-11 5.920E-13 2.622E-09 3.912E-06 2.992E-03 ETOT 4 -1.0605701006720 -9.199E-13 9.634E-15 1.124E-11 1.353E-07 2.992E-03 ETOT 5 -1.0605701006720 -2.887E-15 2.903E-17 4.031E-14 4.722E-09 2.992E-03 At SCF step 5, forces are converged : for the second time, max diff in force= 4.722E-09 < toldff= 2.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.43997620E-03 sigma(3 2)= -5.63878994E-05 sigma(2 2)= -5.79893946E-03 sigma(3 1)= -4.40060996E-05 sigma(3 3)= -5.79893946E-03 sigma(2 1)= -4.40060996E-05 --- !ResultsGS iteration_state: {dtset: 2, timimage: 1, image: 3, itime: 5, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 3.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 3.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 3.0000000, ] lattice_lengths: [ 3.00000, 3.00000, 3.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 2.7000000E+01 convergence: {deltae: -2.887E-15, res2: 4.031E-14, residm: 2.903E-17, diffor: 4.722E-09, } etotal : -1.06057010E+00 entropy : 0.00000000E+00 fermie : 2.56060521E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -5.43997620E-03, -4.40060996E-05, -4.40060996E-05, ] - [ -4.40060996E-05, -5.79893946E-03, -5.63878994E-05, ] - [ -4.40060996E-05, -5.63878994E-05, -5.79893946E-03, ] pressure_GPa: 1.6709E+02 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H] - [ 3.8784E-01, 1.6751E-01, 1.6751E-01, H] cartesian_forces: # hartree/bohr - [ 2.99179633E-03, -1.20423905E-03, -1.20423905E-03, ] - [ -2.99179633E-03, 1.20423905E-03, 1.20423905E-03, ] force_length_stats: {min: 3.44256135E-03, max: 3.44256135E-03, mean: 3.44256135E-03, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.44395992 2 2.00000 2.47519418 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 1.16353444090405E+00 5.02521793189498E-01 5.02521793189498E-01 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.87844813634682E-01 1.67507264396499E-01 1.67507264396499E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.99180E-03 1.98756E-03 (free atoms) 2.99179633226742E-03 -1.20423905072548E-03 -1.20423905072548E-03 -2.99179633226742E-03 1.20423905072548E-03 1.20423905072548E-03 Gradient of E wrt nuclear positions in reduced coordinates (gred) -8.97538899680226E-03 3.61271715217645E-03 3.61271715217645E-03 8.97538899680226E-03 -3.61271715217645E-03 -3.61271715217645E-03 Total energy (etotal) [Ha]= -1.06057010067196E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-1.20740E-05 Relative =-1.13845E-05 --- Iteration: ( 6/20) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 2, timimage: 1, image: 3, itime: 6, icycle: 1, } solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, } tolerances: {toldff: 2.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.0606139368660 -1.061E+00 1.871E-10 5.303E-03 2.447E-03 2.217E-03 ETOT 2 -1.0606143497268 -4.129E-07 4.882E-13 4.774E-06 5.154E-04 2.268E-03 ETOT 3 -1.0606143507893 -1.062E-09 8.254E-12 6.053E-08 1.477E-05 2.269E-03 ETOT 4 -1.0606143508075 -1.829E-11 1.596E-13 1.708E-10 3.702E-07 2.269E-03 ETOT 5 -1.0606143508076 -6.062E-14 4.166E-16 3.988E-13 2.128E-08 2.269E-03 At SCF step 5, forces are converged : for the second time, max diff in force= 2.128E-08 < toldff= 2.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.56085205E-03 sigma(3 2)= -7.59216853E-05 sigma(2 2)= -5.80360290E-03 sigma(3 1)= -8.02070928E-05 sigma(3 3)= -5.80360290E-03 sigma(2 1)= -8.02070928E-05 --- !ResultsGS iteration_state: {dtset: 2, timimage: 1, image: 3, itime: 6, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 3.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 3.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 3.0000000, ] lattice_lengths: [ 3.00000, 3.00000, 3.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 2.7000000E+01 convergence: {deltae: -6.062E-14, res2: 3.988E-13, residm: 4.166E-16, diffor: 2.128E-08, } etotal : -1.06061435E+00 entropy : 0.00000000E+00 fermie : 2.54202125E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -5.56085205E-03, -8.02070928E-05, -8.02070928E-05, ] - [ -8.02070928E-05, -5.80360290E-03, -7.59216853E-05, ] - [ -8.02070928E-05, -7.59216853E-05, -5.80360290E-03, ] pressure_GPa: 1.6837E+02 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H] - [ 3.8221E-01, 1.6843E-01, 1.6843E-01, H] cartesian_forces: # hartree/bohr - [ 1.07520072E-03, -2.26885674E-03, -2.26885674E-03, ] - [ -1.07520072E-03, 2.26885674E-03, 2.26885674E-03, ] force_length_stats: {min: 3.38400330E-03, max: 3.38400330E-03, mean: 3.38400330E-03, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.44155047 2 2.00000 2.46943221 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 1.14663311740592E+00 5.05282114294582E-01 5.05282114294582E-01 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.82211039135305E-01 1.68427371431527E-01 1.68427371431527E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.26886E-03 1.95376E-03 (free atoms) 1.07520071563127E-03 -2.26885673675544E-03 -2.26885673675544E-03 -1.07520071563127E-03 2.26885673675544E-03 2.26885673675544E-03 Gradient of E wrt nuclear positions in reduced coordinates (gred) -3.22560214689382E-03 6.80657021026631E-03 6.80657021026631E-03 3.22560214689382E-03 -6.80657021026631E-03 -6.80657021026631E-03 Total energy (etotal) [Ha]= -1.06061435080760E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-4.42501E-05 Relative =-4.17221E-05 --- Iteration: ( 7/20) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 2, timimage: 1, image: 3, itime: 7, icycle: 1, } solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, } tolerances: {toldff: 2.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.0606928642669 -1.061E+00 8.502E-10 2.611E-02 3.081E-03 2.986E-03 ETOT 2 -1.0606945764052 -1.712E-06 1.748E-12 2.769E-05 8.578E-04 3.413E-03 ETOT 3 -1.0606945820994 -5.694E-09 3.896E-11 3.707E-07 2.231E-05 3.426E-03 ETOT 4 -1.0606945822056 -1.061E-10 7.504E-13 6.913E-10 9.230E-07 3.427E-03 ETOT 5 -1.0606945822058 -2.678E-13 1.737E-15 1.710E-12 6.764E-08 3.427E-03 At SCF step 5, forces are converged : for the second time, max diff in force= 6.764E-08 < toldff= 2.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.68600229E-03 sigma(3 2)= -1.00614133E-04 sigma(2 2)= -5.80962042E-03 sigma(3 1)= -1.24783169E-04 sigma(3 3)= -5.80962042E-03 sigma(2 1)= -1.24783169E-04 --- !ResultsGS iteration_state: {dtset: 2, timimage: 1, image: 3, itime: 7, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 3.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 3.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 3.0000000, ] lattice_lengths: [ 3.00000, 3.00000, 3.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 2.7000000E+01 convergence: {deltae: -2.678E-13, res2: 1.710E-12, residm: 1.737E-15, diffor: 6.764E-08, } etotal : -1.06069458E+00 entropy : 0.00000000E+00 fermie : 2.52660204E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -5.68600229E-03, -1.24783169E-04, -1.24783169E-04, ] - [ -1.24783169E-04, -5.80962042E-03, -1.00614133E-04, ] - [ -1.24783169E-04, -1.00614133E-04, -5.80962042E-03, ] pressure_GPa: 1.6971E+02 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H] - [ 3.7227E-01, 1.7315E-01, 1.7315E-01, H] cartesian_forces: # hartree/bohr - [ -1.12584434E-03, -3.42701501E-03, -3.42701501E-03, ] - [ 1.12584434E-03, 3.42701501E-03, 3.42701501E-03, ] force_length_stats: {min: 4.97557928E-03, max: 4.97557928E-03, mean: 4.97557928E-03, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.43633050 2 2.00000 2.47444496 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 1.11682477731765E+00 5.19454509442890E-01 5.19454509442890E-01 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.72274925772551E-01 1.73151503147630E-01 1.73151503147630E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.42702E-03 2.87265E-03 (free atoms) -1.12584434061546E-03 -3.42701500814830E-03 -3.42701500814830E-03 1.12584434061546E-03 3.42701500814830E-03 3.42701500814830E-03 Gradient of E wrt nuclear positions in reduced coordinates (gred) 3.37753302184637E-03 1.02810450244449E-02 1.02810450244449E-02 -3.37753302184637E-03 -1.02810450244449E-02 -1.02810450244449E-02 Total energy (etotal) [Ha]= -1.06069458220582E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-8.02314E-05 Relative =-7.56433E-05 --- Iteration: ( 8/20) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 2, timimage: 1, image: 3, itime: 8, icycle: 1, } solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, } tolerances: {toldff: 2.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.0609268867285 -1.061E+00 7.649E-09 2.265E-01 5.620E-03 6.746E-03 ETOT 2 -1.0609383548220 -1.147E-05 1.040E-11 2.727E-04 2.256E-03 5.064E-03 ETOT 3 -1.0609384051690 -5.035E-08 2.770E-10 3.275E-06 6.143E-05 5.126E-03 ETOT 4 -1.0609384060362 -8.672E-10 4.557E-12 6.159E-09 4.083E-06 5.130E-03 ETOT 5 -1.0609384060384 -2.183E-12 1.033E-14 1.234E-11 1.987E-07 5.130E-03 ETOT 6 -1.0609384060384 -8.882E-15 4.962E-17 2.516E-14 1.365E-08 5.130E-03 At SCF step 6, forces are converged : for the second time, max diff in force= 1.365E-08 < toldff= 2.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.82788585E-03 sigma(3 2)= -1.52392395E-04 sigma(2 2)= -5.82335511E-03 sigma(3 1)= -2.04437432E-04 sigma(3 3)= -5.82335511E-03 sigma(2 1)= -2.04437432E-04 --- !ResultsGS iteration_state: {dtset: 2, timimage: 1, image: 3, itime: 8, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 3.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 3.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 3.0000000, ] lattice_lengths: [ 3.00000, 3.00000, 3.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 2.7000000E+01 convergence: {deltae: -8.882E-15, res2: 2.516E-14, residm: 4.962E-17, diffor: 1.365E-08, } etotal : -1.06093841E+00 entropy : 0.00000000E+00 fermie : 2.51744981E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -5.82788585E-03, -2.04437432E-04, -2.04437432E-04, ] - [ -2.04437432E-04, -5.82335511E-03, -1.52392395E-04, ] - [ -2.04437432E-04, -1.52392395E-04, -5.82335511E-03, ] pressure_GPa: 1.7137E+02 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H] - [ 3.4396E-01, 1.9199E-01, 1.9199E-01, H] cartesian_forces: # hartree/bohr - [ -4.43344117E-03, -5.12966526E-03, -5.12966526E-03, ] - [ 4.43344117E-03, 5.12966526E-03, 5.12966526E-03, ] force_length_stats: {min: 8.50190167E-03, max: 8.50190167E-03, mean: 8.50190167E-03, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.42130852 2 2.00000 2.46608434 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 1.03188004640462E+00 5.75978946048827E-01 5.75978946048827E-01 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.43960015468206E-01 1.91992982016276E-01 1.91992982016276E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 5.12967E-03 4.90858E-03 (free atoms) -4.43344116598721E-03 -5.12966525982213E-03 -5.12966525982213E-03 4.43344116598721E-03 5.12966525982213E-03 5.12966525982213E-03 Gradient of E wrt nuclear positions in reduced coordinates (gred) 1.33003234979616E-02 1.53889957794664E-02 1.53889957794664E-02 -1.33003234979616E-02 -1.53889957794664E-02 -1.53889957794664E-02 Total energy (etotal) [Ha]= -1.06093840603842E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-2.43824E-04 Relative =-2.29845E-04 --- Iteration: ( 9/20) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 2, timimage: 1, image: 3, itime: 9, icycle: 1, } solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, } tolerances: {toldff: 2.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.0523979854656 -1.052E+00 5.634E-07 5.514E+00 2.101E-02 1.588E-02 ETOT 2 -1.0530454042401 -6.474E-04 2.243E-10 3.704E-02 4.814E-03 1.811E-02 ETOT 3 -1.0530545001598 -9.096E-06 1.046E-07 1.714E-04 3.156E-04 1.833E-02 ETOT 4 -1.0530545675828 -6.742E-08 7.466E-10 5.427E-07 1.548E-05 1.835E-02 ETOT 5 -1.0530545680315 -4.487E-10 3.018E-12 2.940E-09 1.002E-06 1.835E-02 ETOT 6 -1.0530545680329 -1.430E-12 1.448E-14 4.650E-12 1.285E-07 1.835E-02 At SCF step 6, forces are converged : for the second time, max diff in force= 1.285E-07 < toldff= 2.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -6.27175434E-03 sigma(3 2)= 3.52149967E-04 sigma(2 2)= -4.19138423E-03 sigma(3 1)= 1.02578442E-04 sigma(3 3)= -4.19138423E-03 sigma(2 1)= 1.02578442E-04 --- !ResultsGS iteration_state: {dtset: 2, timimage: 1, image: 3, itime: 9, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 3.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 3.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 3.0000000, ] lattice_lengths: [ 3.00000, 3.00000, 3.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 2.7000000E+01 convergence: {deltae: -1.430E-12, res2: 4.650E-12, residm: 1.448E-14, diffor: 1.285E-07, } etotal : -1.05305457E+00 entropy : 0.00000000E+00 fermie : 3.09690776E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -6.27175434E-03, 1.02578442E-04, 1.02578442E-04, ] - [ 1.02578442E-04, -4.19138423E-03, 3.52149967E-04, ] - [ 1.02578442E-04, 3.52149967E-04, -4.19138423E-03, ] pressure_GPa: 1.4372E+02 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H] - [ 6.5786E-02, 3.9722E-01, 3.9722E-01, H] cartesian_forces: # hartree/bohr - [ 4.86317737E-03, 1.83486516E-02, 1.83486516E-02, ] - [ -4.86317737E-03, -1.83486516E-02, -1.83486516E-02, ] force_length_stats: {min: 2.64006917E-02, max: 2.64006917E-02, mean: 2.64006917E-02, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.43470526 2 2.00000 2.48028904 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 1.97357443408799E-01 1.19166626354908E+00 1.19166626354908E+00 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 6.57858144695995E-02 3.97222087849694E-01 3.97222087849694E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.83487E-02 1.52424E-02 (free atoms) 4.86317737281657E-03 1.83486515616638E-02 1.83486515616638E-02 -4.86317737281657E-03 -1.83486515616638E-02 -1.83486515616638E-02 Gradient of E wrt nuclear positions in reduced coordinates (gred) -1.45895321184497E-02 -5.50459546849913E-02 -5.50459546849913E-02 1.45895321184497E-02 5.50459546849913E-02 5.50459546849913E-02 Total energy (etotal) [Ha]= -1.05305456803294E+00 Difference of energy with previous step (new-old): Absolute (Ha)= 7.88384E-03 Relative = 7.45872E-03 --- Iteration: (10/20) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 2, timimage: 1, image: 3, itime: 10, icycle: 1, } solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, } tolerances: {toldff: 2.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.0604466706514 -1.060E+00 4.872E-07 6.824E+00 1.703E-02 1.322E-03 ETOT 2 -1.0612564688950 -8.098E-04 5.891E-10 4.236E-02 4.848E-03 3.525E-03 ETOT 3 -1.0612652618458 -8.793E-06 2.223E-08 2.339E-04 4.532E-04 3.837E-03 ETOT 4 -1.0612653312328 -6.939E-08 3.659E-10 3.779E-07 3.845E-05 3.853E-03 ETOT 5 -1.0612653313634 -1.306E-10 8.801E-13 1.568E-09 8.066E-07 3.853E-03 ETOT 6 -1.0612653313639 -4.878E-13 2.527E-15 3.230E-12 9.007E-08 3.852E-03 At SCF step 6, forces are converged : for the second time, max diff in force= 9.007E-08 < toldff= 2.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.75345648E-03 sigma(3 2)= -1.53689256E-04 sigma(2 2)= -5.79554920E-03 sigma(3 1)= -1.89327319E-04 sigma(3 3)= -5.79554920E-03 sigma(2 1)= -1.89327319E-04 --- !ResultsGS iteration_state: {dtset: 2, timimage: 1, image: 3, itime: 10, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 3.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 3.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 3.0000000, ] lattice_lengths: [ 3.00000, 3.00000, 3.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 2.7000000E+01 convergence: {deltae: -4.878E-13, res2: 3.230E-12, residm: 2.527E-15, diffor: 9.007E-08, } etotal : -1.06126533E+00 entropy : 0.00000000E+00 fermie : 2.55045675E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -5.75345648E-03, -1.89327319E-04, -1.89327319E-04, ] - [ -1.89327319E-04, -5.79554920E-03, -1.53689256E-04, ] - [ -1.89327319E-04, -1.53689256E-04, -5.79554920E-03, ] pressure_GPa: 1.7010E+02 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H] - [ 3.1245E-01, 2.1716E-01, 2.1716E-01, H] cartesian_forces: # hartree/bohr - [ -3.14152849E-03, -3.85243944E-03, -3.85243944E-03, ] - [ 3.14152849E-03, 3.85243944E-03, 3.85243944E-03, ] force_length_stats: {min: 6.28902064E-03, max: 6.28902064E-03, mean: 6.28902064E-03, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.40790707 2 2.00000 2.45036446 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 9.37350071788187E-01 6.51482455461347E-01 6.51482455461347E-01 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.12450023929396E-01 2.17160818487116E-01 2.17160818487116E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.85244E-03 3.63097E-03 (free atoms) -3.14152849401957E-03 -3.85243944225546E-03 -3.85243944225546E-03 3.14152849401957E-03 3.85243944225546E-03 3.85243944225546E-03 Gradient of E wrt nuclear positions in reduced coordinates (gred) 9.42458548205870E-03 1.15573183267664E-02 1.15573183267664E-02 -9.42458548205870E-03 -1.15573183267664E-02 -1.15573183267664E-02 Total energy (etotal) [Ha]= -1.06126533136388E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-8.21076E-03 Relative =-7.76681E-03 --- Iteration: (11/20) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 2, timimage: 1, image: 3, itime: 11, icycle: 1, } solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, } tolerances: {toldff: 2.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.0613922896370 -1.061E+00 2.455E-09 1.049E-01 3.139E-03 2.106E-03 ETOT 2 -1.0613970798540 -4.790E-06 2.782E-12 1.094E-04 1.204E-03 1.917E-03 ETOT 3 -1.0613971008941 -2.104E-08 1.534E-10 1.359E-06 3.670E-05 1.954E-03 ETOT 4 -1.0613971012713 -3.772E-10 2.180E-12 2.854E-09 2.404E-06 1.956E-03 ETOT 5 -1.0613971012725 -1.172E-12 6.160E-15 7.593E-12 1.677E-07 1.956E-03 ETOT 6 -1.0613971012725 -5.107E-15 2.836E-17 1.467E-14 1.303E-08 1.956E-03 At SCF step 6, forces are converged : for the second time, max diff in force= 1.303E-08 < toldff= 2.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.68329461E-03 sigma(3 2)= -1.23885096E-04 sigma(2 2)= -5.75092800E-03 sigma(3 1)= -1.42966312E-04 sigma(3 3)= -5.75092800E-03 sigma(2 1)= -1.42966312E-04 --- !ResultsGS iteration_state: {dtset: 2, timimage: 1, image: 3, itime: 11, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 3.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 3.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 3.0000000, ] lattice_lengths: [ 3.00000, 3.00000, 3.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 2.7000000E+01 convergence: {deltae: -5.107E-15, res2: 1.467E-14, residm: 2.836E-17, diffor: 1.303E-08, } etotal : -1.06139710E+00 entropy : 0.00000000E+00 fermie : 2.57954062E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -5.68329461E-03, -1.42966312E-04, -1.42966312E-04, ] - [ -1.42966312E-04, -5.75092800E-03, -1.23885096E-04, ] - [ -1.42966312E-04, -1.23885096E-04, -5.75092800E-03, ] pressure_GPa: 1.6853E+02 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H] - [ 2.9654E-01, 2.3042E-01, 2.3042E-01, H] cartesian_forces: # hartree/bohr - [ -1.12354457E-03, -1.95617480E-03, -1.95617480E-03, ] - [ 1.12354457E-03, 1.95617480E-03, 1.95617480E-03, ] force_length_stats: {min: 2.98589888E-03, max: 2.98589888E-03, mean: 2.98589888E-03, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.40326413 2 2.00000 2.45222373 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 8.89627388008994E-01 6.91268433312371E-01 6.91268433312371E-01 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.96542462669665E-01 2.30422811104124E-01 2.30422811104124E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.95617E-03 1.72391E-03 (free atoms) -1.12354456650728E-03 -1.95617480341412E-03 -1.95617480341412E-03 1.12354456650728E-03 1.95617480341412E-03 1.95617480341412E-03 Gradient of E wrt nuclear positions in reduced coordinates (gred) 3.37063369952184E-03 5.86852441024235E-03 5.86852441024235E-03 -3.37063369952184E-03 -5.86852441024235E-03 -5.86852441024235E-03 Total energy (etotal) [Ha]= -1.06139710127251E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-1.31770E-04 Relative =-1.24155E-04 --- Iteration: (12/20) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 2, timimage: 1, image: 3, itime: 12, icycle: 1, } solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, } tolerances: {toldff: 2.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.0614572675308 -1.061E+00 3.802E-09 1.517E-01 4.279E-03 2.322E-03 ETOT 2 -1.0614637405334 -6.473E-06 3.603E-12 1.595E-04 1.348E-03 1.493E-03 ETOT 3 -1.0614637718369 -3.130E-08 2.677E-10 1.911E-06 4.159E-05 1.528E-03 ETOT 4 -1.0614637723738 -5.368E-10 3.019E-12 4.334E-09 2.549E-06 1.528E-03 ETOT 5 -1.0614637723756 -1.836E-12 8.823E-15 1.164E-11 1.984E-07 1.528E-03 ETOT 6 -1.0614637723756 -3.553E-15 4.475E-17 2.250E-14 1.674E-08 1.528E-03 At SCF step 6, forces are converged : for the second time, max diff in force= 1.674E-08 < toldff= 2.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.61747211E-03 sigma(3 2)= -6.77264003E-05 sigma(2 2)= -5.67131714E-03 sigma(3 1)= -7.16738439E-05 sigma(3 3)= -5.67131714E-03 sigma(2 1)= -7.16738439E-05 --- !ResultsGS iteration_state: {dtset: 2, timimage: 1, image: 3, itime: 12, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 3.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 3.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 3.0000000, ] lattice_lengths: [ 3.00000, 3.00000, 3.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 2.7000000E+01 convergence: {deltae: -3.553E-15, res2: 2.250E-14, residm: 4.475E-17, diffor: 1.674E-08, } etotal : -1.06146377E+00 entropy : 0.00000000E+00 fermie : 2.61900756E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -5.61747211E-03, -7.16738439E-05, -7.16738439E-05, ] - [ -7.16738439E-05, -5.67131714E-03, -6.77264003E-05, ] - [ -7.16738439E-05, -6.77264003E-05, -5.67131714E-03, ] pressure_GPa: 1.6633E+02 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H] - [ 2.7630E-01, 2.4661E-01, 2.4661E-01, H] cartesian_forces: # hartree/bohr - [ 1.52781774E-03, 9.37772403E-04, 9.37772403E-04, ] - [ -1.52781774E-03, -9.37772403E-04, -9.37772403E-04, ] force_length_stats: {min: 2.02313153E-03, max: 2.02313153E-03, mean: 2.02313153E-03, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.39970093 2 2.00000 2.43040685 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 8.28903207312999E-01 7.39840203481082E-01 7.39840203481082E-01 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.76301069104333E-01 2.46613401160361E-01 2.46613401160361E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.52782E-03 1.16806E-03 (free atoms) 1.52781773538325E-03 9.37772402881528E-04 9.37772402881528E-04 -1.52781773538325E-03 -9.37772402881528E-04 -9.37772402881528E-04 Gradient of E wrt nuclear positions in reduced coordinates (gred) -4.58345320614975E-03 -2.81331720864458E-03 -2.81331720864458E-03 4.58345320614975E-03 2.81331720864458E-03 2.81331720864458E-03 Total energy (etotal) [Ha]= -1.06146377237561E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-6.66711E-05 Relative =-6.28125E-05 --- Iteration: (13/20) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 2, timimage: 1, image: 3, itime: 13, icycle: 1, } solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, } tolerances: {toldff: 2.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.0614695238330 -1.061E+00 4.873E-11 3.799E-03 4.800E-04 1.048E-03 ETOT 2 -1.0614697266793 -2.028E-07 1.627E-13 3.385E-06 2.616E-04 1.309E-03 ETOT 3 -1.0614697274008 -7.215E-10 6.536E-12 4.181E-08 7.694E-06 1.317E-03 ETOT 4 -1.0614697274134 -1.257E-11 8.261E-14 1.153E-10 2.149E-07 1.317E-03 ETOT 5 -1.0614697274134 -5.151E-14 4.661E-16 3.676E-13 2.588E-08 1.317E-03 At SCF step 5, forces are converged : for the second time, max diff in force= 2.588E-08 < toldff= 2.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.62784416E-03 sigma(3 2)= -7.15289590E-05 sigma(2 2)= -5.67108067E-03 sigma(3 1)= -7.52201104E-05 sigma(3 3)= -5.67108067E-03 sigma(2 1)= -7.52201104E-05 --- !ResultsGS iteration_state: {dtset: 2, timimage: 1, image: 3, itime: 13, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 3.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 3.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 3.0000000, ] lattice_lengths: [ 3.00000, 3.00000, 3.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 2.7000000E+01 convergence: {deltae: -5.151E-14, res2: 3.676E-13, residm: 4.661E-16, diffor: 2.588E-08, } etotal : -1.06146973E+00 entropy : 0.00000000E+00 fermie : 2.61750369E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -5.62784416E-03, -7.52201104E-05, -7.52201104E-05, ] - [ -7.52201104E-05, -5.67108067E-03, -7.15289590E-05, ] - [ -7.52201104E-05, -7.15289590E-05, -5.67108067E-03, ] pressure_GPa: 1.6642E+02 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H] - [ 2.7280E-01, 2.4829E-01, 2.4829E-01, H] cartesian_forces: # hartree/bohr - [ 1.31723105E-03, 8.44088556E-04, 8.44088556E-04, ] - [ -1.31723105E-03, -8.44088556E-04, -8.44088556E-04, ] force_length_stats: {min: 1.77765819E-03, max: 1.77765819E-03, mean: 1.77765819E-03, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.39943640 2 2.00000 2.42405548 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 8.18394014927776E-01 7.44884369148362E-01 7.44884369148362E-01 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.72798004975925E-01 2.48294789716121E-01 2.48294789716121E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.31723E-03 1.02633E-03 (free atoms) 1.31723105244641E-03 8.44088555989688E-04 8.44088555989688E-04 -1.31723105244641E-03 -8.44088555989688E-04 -8.44088555989688E-04 Gradient of E wrt nuclear positions in reduced coordinates (gred) -3.95169315733924E-03 -2.53226566796907E-03 -2.53226566796907E-03 3.95169315733924E-03 2.53226566796907E-03 2.53226566796907E-03 Total energy (etotal) [Ha]= -1.06146972741343E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-5.95504E-06 Relative =-5.61020E-06 --- Iteration: (14/20) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 2, timimage: 1, image: 3, itime: 14, icycle: 1, } solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, } tolerances: {toldff: 2.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.0614804898746 -1.061E+00 1.006E-09 7.078E-02 2.562E-03 1.245E-03 ETOT 2 -1.0614839034962 -3.414E-06 3.019E-12 6.724E-05 1.349E-03 1.535E-04 ETOT 3 -1.0614839172675 -1.377E-08 1.333E-10 7.939E-07 3.929E-05 1.431E-04 ETOT 4 -1.0614839174957 -2.282E-10 1.348E-12 2.131E-09 1.091E-06 1.442E-04 ETOT 5 -1.0614839174966 -9.239E-13 4.215E-15 6.273E-12 1.078E-07 1.441E-04 At SCF step 5, forces are converged : for the second time, max diff in force= 1.078E-07 < toldff= 2.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.67831318E-03 sigma(3 2)= -9.62888140E-05 sigma(2 2)= -5.67870976E-03 sigma(3 1)= -9.63571369E-05 sigma(3 3)= -5.67870976E-03 sigma(2 1)= -9.63571369E-05 --- !ResultsGS iteration_state: {dtset: 2, timimage: 1, image: 3, itime: 14, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 3.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 3.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 3.0000000, ] lattice_lengths: [ 3.00000, 3.00000, 3.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 2.7000000E+01 convergence: {deltae: -9.239E-13, res2: 6.273E-12, residm: 4.215E-15, diffor: 1.078E-07, } etotal : -1.06148392E+00 entropy : 0.00000000E+00 fermie : 2.60685762E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -5.67831318E-03, -9.63571369E-05, -9.63571369E-05, ] - [ -9.63571369E-05, -5.67870976E-03, -9.62888140E-05, ] - [ -9.63571369E-05, -9.62888140E-05, -5.67870976E-03, ] pressure_GPa: 1.6707E+02 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H] - [ 2.5596E-01, 2.5569E-01, 2.5569E-01, H] cartesian_forces: # hartree/bohr - [ 1.44077031E-04, 1.39781094E-04, 1.39781094E-04, ] - [ -1.44077031E-04, -1.39781094E-04, -1.39781094E-04, ] force_length_stats: {min: 2.44613366E-04, max: 2.44613366E-04, mean: 2.44613366E-04, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.39891280 2 2.00000 2.41560427 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 7.67872764848722E-01 7.67062354050131E-01 7.67062354050131E-01 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.55957588282907E-01 2.55687451350044E-01 2.55687451350044E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.44077E-04 1.41228E-04 (free atoms) 1.44077030599064E-04 1.39781093695050E-04 1.39781093695050E-04 -1.44077030599064E-04 -1.39781093695050E-04 -1.39781093695050E-04 Gradient of E wrt nuclear positions in reduced coordinates (gred) -4.32231091797191E-04 -4.19343281085151E-04 -4.19343281085151E-04 4.32231091797191E-04 4.19343281085151E-04 4.19343281085151E-04 Total energy (etotal) [Ha]= -1.06148391749662E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-1.41901E-05 Relative =-1.33682E-05 --- Iteration: (15/20) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 2, timimage: 1, image: 3, itime: 15, icycle: 1, } solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, } tolerances: {toldff: 2.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.0614840004089 -1.061E+00 5.051E-13 2.263E-05 1.977E-04 5.789E-05 ETOT 2 -1.0614840024275 -2.019E-09 2.087E-15 1.209E-08 2.045E-05 3.743E-05 ETOT 3 -1.0614840024304 -2.957E-12 2.615E-14 8.662E-11 7.961E-07 3.664E-05 ETOT 4 -1.0614840024304 -2.931E-14 2.735E-16 3.105E-13 3.868E-08 3.660E-05 At SCF step 4, forces are converged : for the second time, max diff in force= 3.868E-08 < toldff= 2.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.68281497E-03 sigma(3 2)= -1.00723540E-04 sigma(2 2)= -5.68325625E-03 sigma(3 1)= -1.00807463E-04 sigma(3 3)= -5.68325625E-03 sigma(2 1)= -1.00807463E-04 --- !ResultsGS iteration_state: {dtset: 2, timimage: 1, image: 3, itime: 15, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 3.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 3.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 3.0000000, ] lattice_lengths: [ 3.00000, 3.00000, 3.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 2.7000000E+01 convergence: {deltae: -2.931E-14, res2: 3.105E-13, residm: 2.735E-16, diffor: 3.868E-08, } etotal : -1.06148400E+00 entropy : 0.00000000E+00 fermie : 2.60460093E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -5.68281497E-03, -1.00807463E-04, -1.00807463E-04, ] - [ -1.00807463E-04, -5.68325625E-03, -1.00723540E-04, ] - [ -1.00807463E-04, -1.00723540E-04, -5.68325625E-03, ] pressure_GPa: 1.6720E+02 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H] - [ 2.5581E-01, 2.5550E-01, 2.5550E-01, H] cartesian_forces: # hartree/bohr - [ -3.18217200E-05, -3.66000983E-05, -3.66000983E-05, ] - [ 3.18217200E-05, 3.66000983E-05, 3.66000983E-05, ] force_length_stats: {min: 6.07598244E-05, max: 6.07598244E-05, mean: 6.07598244E-05, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.39892247 2 2.00000 2.41557664 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 7.67422708745966E-01 7.66485280624315E-01 7.66485280624315E-01 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.55807569581989E-01 2.55495093541438E-01 2.55495093541438E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.66001E-05 3.50797E-05 (free atoms) -3.18217200473255E-05 -3.66000983246460E-05 -3.66000983246460E-05 3.18217200473255E-05 3.66000983246460E-05 3.66000983246460E-05 Gradient of E wrt nuclear positions in reduced coordinates (gred) 9.54651601419765E-05 1.09800294973938E-04 1.09800294973938E-04 -9.54651601419765E-05 -1.09800294973938E-04 -1.09800294973938E-04 Total energy (etotal) [Ha]= -1.06148400243044E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-8.49338E-08 Relative =-8.00142E-08 --- Iteration: (16/20) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 2, timimage: 1, image: 3, itime: 16, icycle: 1, } solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, } tolerances: {toldff: 2.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.0614840088584 -1.061E+00 2.298E-13 1.313E-05 4.762E-05 1.102E-05 ETOT 2 -1.0614840094839 -6.255E-10 3.167E-16 1.133E-08 1.079E-05 2.266E-07 ETOT 3 -1.0614840094862 -2.310E-12 2.183E-14 1.376E-10 2.966E-07 3.326E-07 ETOT 4 -1.0614840094863 -4.485E-14 2.614E-16 3.746E-13 2.053E-08 3.342E-07 At SCF step 4, forces are converged : for the second time, max diff in force= 2.053E-08 < toldff= 2.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.68218203E-03 sigma(3 2)= -9.98905701E-05 sigma(2 2)= -5.68222146E-03 sigma(3 1)= -9.98978861E-05 sigma(3 3)= -5.68222146E-03 sigma(2 1)= -9.98978861E-05 --- !ResultsGS iteration_state: {dtset: 2, timimage: 1, image: 3, itime: 16, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 3.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 3.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 3.0000000, ] lattice_lengths: [ 3.00000, 3.00000, 3.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 2.7000000E+01 convergence: {deltae: -4.485E-14, res2: 3.746E-13, residm: 2.614E-16, diffor: 2.053E-08, } etotal : -1.06148401E+00 entropy : 0.00000000E+00 fermie : 2.60504919E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -5.68218203E-03, -9.98978861E-05, -9.98978861E-05, ] - [ -9.98978861E-05, -5.68222146E-03, -9.98905701E-05, ] - [ -9.98978861E-05, -9.98905701E-05, -5.68222146E-03, ] pressure_GPa: 1.6718E+02 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H] - [ 2.5565E-01, 2.5563E-01, 2.5563E-01, H] cartesian_forces: # hartree/bohr - [ 3.34239655E-07, -9.04941835E-08, -9.04941835E-08, ] - [ -3.34239655E-07, 9.04941835E-08, 9.04941835E-08, ] force_length_stats: {min: 3.57902978E-07, max: 3.57902978E-07, mean: 3.57902978E-07, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.39892050 2 2.00000 2.41558206 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 7.66958980945881E-01 7.66876500699448E-01 7.66876500699448E-01 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.55652993648627E-01 2.55625500233149E-01 2.55625500233149E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.34240E-07 2.06635E-07 (free atoms) 3.34239654812347E-07 -9.04941835089070E-08 -9.04941835089070E-08 -3.34239654812347E-07 9.04941835089070E-08 9.04941835089070E-08 Gradient of E wrt nuclear positions in reduced coordinates (gred) -1.00271896443704E-06 2.71482550526721E-07 2.71482550526721E-07 1.00271896443704E-06 -2.71482550526721E-07 -2.71482550526721E-07 Total energy (etotal) [Ha]= -1.06148400948626E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-7.05582E-09 Relative =-6.64713E-09 At Broyd/MD step 16, gradients are converged : max grad (force/stress) = 3.3424E-07 < tolmxf= 2.0000E-05 ha/bohr (free atoms) ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 16.037E-17; max= 26.139E-17 reduced coordinates (array xred) for 2 atoms 0.000000000000 0.000000000000 0.000000000000 0.255652993649 0.255625500233 0.255625500233 rms dE/dt= 6.1991E-07; max dE/dt= 1.0037E-06; dE/dt below (all hartree) 1 -0.000001001725 0.000000271756 0.000000271756 2 0.000001003713 -0.000000271210 -0.000000271210 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 2 0.40585721263997 0.40581356597340 0.40581356597340 cartesian forces (hartree/bohr) at end: 1 0.00000033423965 -0.00000009049418 -0.00000009049418 2 -0.00000033423965 0.00000009049418 0.00000009049418 frms,max,avg= 2.0663538E-07 3.3423965E-07 -3.314E-10 -9.099E-11 -9.099E-11 h/b cartesian forces (eV/Angstrom) at end: 1 0.00001718729265 -0.00000465339762 -0.00000465339762 2 -0.00001718729265 0.00000465339762 0.00000465339762 frms,max,avg= 1.0625618E-05 1.7187293E-05 -1.704E-08 -4.679E-09 -4.679E-09 e/A length scales= 3.000000000000 3.000000000000 3.000000000000 bohr = 1.587531625770 1.587531625770 1.587531625770 angstroms Fermi (or HOMO) energy (hartree) = 0.26050 Average Vxc (hartree)= -0.44952 Eigenvalues (hartree) for nkpt= 20 k points: kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord) -0.44462 prteigrs : prtvol=0 or 1, do not print more k-points. --- !EnergyTerms iteration_state : {dtset: 2, timimage: 1, image: 3, itime: 16, icycle: 1, } comment : Components of total free energy in Hartree kinetic : 1.39869883315496E+00 hartree : 1.05643726240343E-01 xc : -7.93851663304690E-01 Ewald energy : -1.02548942149467E+00 psp_core : 6.22030071870939E-03 local_psp : -7.52705784800910E-01 non_local_psp : 0.00000000000000E+00 total_energy : -1.06148400948626E+00 total_energy_eV : -2.88844488433825E+01 band_energy : -1.80526485654178E-01 ... rms coord change= 7.9802E-02 atom, delta coord (reduced): 1 0.000000000000 0.000000000000 0.000000000000 2 -0.195474406351 -0.000011499767 -0.000011499767 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.68218203E-03 sigma(3 2)= -9.98905701E-05 sigma(2 2)= -5.68222146E-03 sigma(3 1)= -9.98978861E-05 sigma(3 3)= -5.68222146E-03 sigma(2 1)= -9.98978861E-05 -Cartesian components of stress tensor (GPa) [Pressure= 1.6718E+02 GPa] - sigma(1 1)= -1.67175539E+02 sigma(3 2)= -2.93888154E+00 - sigma(2 2)= -1.67176699E+02 sigma(3 1)= -2.93909679E+00 - sigma(3 3)= -1.67176699E+02 sigma(2 1)= -2.93909679E+00 -------------------------------------------------------------------------------- IMAGE COPY - CELL # 4/ 6 -------------------------------------------------------------------------------- Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000 R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000 R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333 Unit cell volume ucvol= 2.7000000E+01 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12 ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429 getcut : COMMENT - Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2 is sufficient for exact treatment of convolution. Such a large boxcut is a waste : you could raise ecut e.g. ecut= 19.739209 Hartrees makes boxcut=2 -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598 ================================================================================ === [ionmov= 3] Broyden-Fletcher-Goldfard-Shanno method (forces,Tot energy) ================================================================================ --- Iteration: ( 1/20) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 2, timimage: 1, image: 4, itime: 1, icycle: 1, } solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, } tolerances: {toldff: 2.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.0516066118295 -1.052E+00 2.419E-06 5.455E-01 1.803E-02 1.803E-02 ETOT 2 -1.0519901507641 -3.835E-04 1.468E-10 4.366E-03 1.429E-03 1.856E-02 ETOT 3 -1.0519922273203 -2.077E-06 1.145E-08 1.012E-05 8.830E-05 1.861E-02 ETOT 4 -1.0519922299229 -2.603E-09 2.224E-11 6.291E-09 3.941E-06 1.861E-02 ETOT 5 -1.0519922299248 -1.837E-12 1.161E-14 2.310E-12 4.997E-07 1.860E-02 ETOT 6 -1.0519922299248 -8.882E-16 6.027E-18 3.041E-15 7.661E-09 1.860E-02 At SCF step 6, forces are converged : for the second time, max diff in force= 7.661E-09 < toldff= 2.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -3.58269192E-03 sigma(3 2)= 3.50237965E-04 sigma(2 2)= -5.41809824E-03 sigma(3 1)= -2.29985972E-04 sigma(3 3)= -5.41809824E-03 sigma(2 1)= -2.29985972E-04 --- !ResultsGS iteration_state: {dtset: 2, timimage: 1, image: 4, itime: 1, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 3.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 3.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 3.0000000, ] lattice_lengths: [ 3.00000, 3.00000, 3.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 2.7000000E+01 convergence: {deltae: -8.882E-16, res2: 3.041E-15, residm: 6.027E-18, diffor: 7.661E-09, } etotal : -1.05199223E+00 entropy : 0.00000000E+00 fermie : 3.16287680E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -3.58269192E-03, -2.29985972E-04, -2.29985972E-04, ] - [ -2.29985972E-04, -5.41809824E-03, 3.50237965E-04, ] - [ -2.29985972E-04, 3.50237965E-04, -5.41809824E-03, ] pressure_GPa: 1.4141E+02 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H] - [ 5.4887E-01, 2.5564E-01, 2.5564E-01, H] cartesian_forces: # hartree/bohr - [ -1.23400721E-02, 1.86046848E-02, 1.86046848E-02, ] - [ 1.23400721E-02, -1.86046848E-02, -1.86046848E-02, ] force_length_stats: {min: 2.90610732E-02, max: 2.90610732E-02, mean: 2.90610732E-02, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.39968513 2 2.00000 2.43087627 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 1.64661780000000E+00 7.66911000000000E-01 7.66911000000000E-01 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 5.48872600000000E-01 2.55637000000000E-01 2.55637000000000E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.86047E-02 1.67784E-02 (free atoms) -1.23400720754255E-02 1.86046848155560E-02 1.86046848155560E-02 1.23400720754255E-02 -1.86046848155560E-02 -1.86046848155560E-02 Gradient of E wrt nuclear positions in reduced coordinates (gred) 3.70202162262764E-02 -5.58140544466679E-02 -5.58140544466679E-02 -3.70202162262764E-02 5.58140544466679E-02 5.58140544466679E-02 Total energy (etotal) [Ha]= -1.05199222992477E+00 --- Iteration: ( 2/20) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 2, timimage: 1, image: 4, itime: 2, icycle: 1, } solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, } tolerances: {toldff: 2.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.0528313753348 -1.053E+00 2.090E-10 2.137E-02 1.572E-03 1.703E-02 ETOT 2 -1.0528324313801 -1.056E-06 1.314E-13 1.347E-05 9.644E-04 1.800E-02 ETOT 3 -1.0528324376587 -6.279E-09 7.448E-11 9.297E-08 2.720E-05 1.802E-02 ETOT 4 -1.0528324377257 -6.701E-11 8.100E-13 6.850E-10 1.576E-06 1.803E-02 ETOT 5 -1.0528324377263 -5.689E-13 5.421E-15 2.188E-12 1.075E-07 1.803E-02 At SCF step 5, forces are converged : for the second time, max diff in force= 1.075E-07 < toldff= 2.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -3.62084638E-03 sigma(3 2)= 3.36410971E-04 sigma(2 2)= -5.45673302E-03 sigma(3 1)= -2.45760594E-04 sigma(3 3)= -5.45673302E-03 sigma(2 1)= -2.45760594E-04 --- !ResultsGS iteration_state: {dtset: 2, timimage: 1, image: 4, itime: 2, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 3.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 3.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 3.0000000, ] lattice_lengths: [ 3.00000, 3.00000, 3.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 2.7000000E+01 convergence: {deltae: -5.689E-13, res2: 2.188E-12, residm: 5.421E-15, diffor: 1.075E-07, } etotal : -1.05283244E+00 entropy : 0.00000000E+00 fermie : 3.13212095E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -3.62084638E-03, -2.45760594E-04, -2.45760594E-04, ] - [ -2.45760594E-04, -5.45673302E-03, 3.36410971E-04, ] - [ -2.45760594E-04, 3.36410971E-04, -5.45673302E-03, ] pressure_GPa: 1.4254E+02 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H] - [ 5.5299E-01, 2.4944E-01, 2.4944E-01, H] cartesian_forces: # hartree/bohr - [ -1.33357890E-02, 1.80256556E-02, 1.80256556E-02, ] - [ 1.33357890E-02, -1.80256556E-02, -1.80256556E-02, ] force_length_stats: {min: 2.87696331E-02, max: 2.87696331E-02, mean: 2.87696331E-02, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.40496084 2 2.00000 2.43507898 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 1.65895787207543E+00 7.48306315184444E-01 7.48306315184444E-01 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 5.52985957358475E-01 2.49435438394815E-01 2.49435438394815E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.80257E-02 1.66102E-02 (free atoms) -1.33357889726372E-02 1.80256555905295E-02 1.80256555905295E-02 1.33357889726372E-02 -1.80256555905295E-02 -1.80256555905295E-02 Gradient of E wrt nuclear positions in reduced coordinates (gred) 4.00073669179116E-02 -5.40769667715885E-02 -5.40769667715885E-02 -4.00073669179116E-02 5.40769667715885E-02 5.40769667715885E-02 Total energy (etotal) [Ha]= -1.05283243772625E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-8.40208E-04 Relative =-7.98364E-04 --- Iteration: ( 3/20) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 2, timimage: 1, image: 4, itime: 3, icycle: 1, } solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, } tolerances: {toldff: 2.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.0594449966139 -1.059E+00 1.493E-07 3.056E+00 3.213E-02 1.709E-02 ETOT 2 -1.0596439154411 -1.989E-04 2.840E-10 8.197E-03 2.822E-03 1.667E-02 ETOT 3 -1.0596454049931 -1.490E-06 7.727E-09 5.876E-05 2.589E-04 1.661E-02 ETOT 4 -1.0596454196165 -1.462E-08 6.968E-11 7.784E-08 1.698E-05 1.661E-02 ETOT 5 -1.0596454196389 -2.247E-11 1.899E-13 1.059E-10 9.168E-08 1.661E-02 ETOT 6 -1.0596454196389 -2.442E-14 2.294E-16 3.830E-13 3.372E-08 1.661E-02 At SCF step 6, forces are converged : for the second time, max diff in force= 3.372E-08 < toldff= 2.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -6.51058076E-03 sigma(3 2)= -2.01742797E-04 sigma(2 2)= -5.83853298E-03 sigma(3 1)= 3.56909307E-04 sigma(3 3)= -5.83853298E-03 sigma(2 1)= 3.56909307E-04 --- !ResultsGS iteration_state: {dtset: 2, timimage: 1, image: 4, itime: 3, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 3.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 3.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 3.0000000, ] lattice_lengths: [ 3.00000, 3.00000, 3.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 2.7000000E+01 convergence: {deltae: -2.442E-14, res2: 3.830E-13, residm: 2.294E-16, diffor: 3.372E-08, } etotal : -1.05964542E+00 entropy : 0.00000000E+00 fermie : 2.37981949E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -6.51058076E-03, 3.56909307E-04, 3.56909307E-04, ] - [ 3.56909307E-04, -5.83853298E-03, -2.01742797E-04, ] - [ 3.56909307E-04, -2.01742797E-04, -5.83853298E-03, ] pressure_GPa: 1.7837E+02 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H] - [ 6.2680E-01, 1.4858E-01, 1.4858E-01, H] cartesian_forces: # hartree/bohr - [ 1.66108798E-02, -1.10059591E-02, -1.10059591E-02, ] - [ -1.66108798E-02, 1.10059591E-02, 1.10059591E-02, ] force_length_stats: {min: 2.27636464E-02, max: 2.27636464E-02, mean: 2.27636464E-02, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.44326224 2 2.00000 2.48307569 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 1.88039340343584E+00 4.45727606983495E-01 4.45727606983495E-01 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 6.26797801145281E-01 1.48575868994498E-01 1.48575868994498E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.66109E-02 1.31426E-02 (free atoms) 1.66108797612193E-02 -1.10059590825086E-02 -1.10059590825086E-02 -1.66108797612193E-02 1.10059590825086E-02 1.10059590825086E-02 Gradient of E wrt nuclear positions in reduced coordinates (gred) -4.98326392836579E-02 3.30178772475259E-02 3.30178772475259E-02 4.98326392836579E-02 -3.30178772475259E-02 -3.30178772475259E-02 Total energy (etotal) [Ha]= -1.05964541963895E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-6.81298E-03 Relative =-6.45023E-03 --- Iteration: ( 4/20) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 2, timimage: 1, image: 4, itime: 4, icycle: 1, } solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, } tolerances: {toldff: 2.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.0605536931137 -1.061E+00 2.658E-09 1.338E-01 2.235E-02 5.737E-03 ETOT 2 -1.0605580029016 -4.310E-06 6.836E-13 1.312E-04 1.980E-03 3.757E-03 ETOT 3 -1.0605580262604 -2.336E-08 1.347E-10 1.454E-06 7.390E-05 3.690E-03 ETOT 4 -1.0605580266439 -3.834E-10 2.714E-12 3.282E-09 5.306E-06 3.685E-03 ETOT 5 -1.0605580266449 -1.080E-12 6.837E-15 1.006E-11 9.775E-08 3.685E-03 ETOT 6 -1.0605580266449 -2.887E-15 3.865E-17 1.246E-14 8.365E-09 3.685E-03 At SCF step 6, forces are converged : for the second time, max diff in force= 8.365E-09 < toldff= 2.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.39463870E-03 sigma(3 2)= -4.94127994E-05 sigma(2 2)= -5.79704225E-03 sigma(3 1)= 3.12300245E-05 sigma(3 3)= -5.79704225E-03 sigma(2 1)= 3.12300245E-05 --- !ResultsGS iteration_state: {dtset: 2, timimage: 1, image: 4, itime: 4, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 3.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 3.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 3.0000000, ] lattice_lengths: [ 3.00000, 3.00000, 3.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 2.7000000E+01 convergence: {deltae: -2.887E-15, res2: 1.246E-14, residm: 3.865E-17, diffor: 8.365E-09, } etotal : -1.06055803E+00 entropy : 0.00000000E+00 fermie : 2.56850510E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -5.39463870E-03, 3.12300245E-05, 3.12300245E-05, ] - [ 3.12300245E-05, -5.79704225E-03, -4.94127994E-05, ] - [ 3.12300245E-05, -4.94127994E-05, -5.79704225E-03, ] pressure_GPa: 1.6661E+02 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H] - [ 6.1074E-01, 1.6786E-01, 1.6786E-01, H] cartesian_forces: # hartree/bohr - [ -3.68465208E-03, -7.99254429E-04, -7.99254429E-04, ] - [ 3.68465208E-03, 7.99254429E-04, 7.99254429E-04, ] force_length_stats: {min: 3.85412457E-03, max: 3.85412457E-03, mean: 3.85412457E-03, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.44435709 2 2.00000 2.48782620 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 1.83222616126584E+00 5.03565454969931E-01 5.03565454969931E-01 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 6.10742053755280E-01 1.67855151656644E-01 1.67855151656644E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.68465E-03 2.22518E-03 (free atoms) -3.68465207901558E-03 -7.99254428568647E-04 -7.99254428568647E-04 3.68465207901558E-03 7.99254428568647E-04 7.99254428568647E-04 Gradient of E wrt nuclear positions in reduced coordinates (gred) 1.10539562370467E-02 2.39776328570594E-03 2.39776328570594E-03 -1.10539562370467E-02 -2.39776328570594E-03 -2.39776328570594E-03 Total energy (etotal) [Ha]= -1.06055802664494E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-9.12607E-04 Relative =-8.60867E-04 --- Iteration: ( 5/20) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 2, timimage: 1, image: 4, itime: 5, icycle: 1, } solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, } tolerances: {toldff: 2.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.0605700643994 -1.061E+00 1.342E-11 3.938E-04 8.214E-04 2.863E-03 ETOT 2 -1.0605701005748 -3.618E-08 4.722E-14 2.516E-07 1.245E-04 2.988E-03 ETOT 3 -1.0605701006389 -6.409E-11 5.920E-13 2.622E-09 3.912E-06 2.992E-03 ETOT 4 -1.0605701006398 -9.188E-13 9.634E-15 1.124E-11 1.353E-07 2.992E-03 ETOT 5 -1.0605701006398 -6.661E-15 2.903E-17 4.031E-14 4.722E-09 2.992E-03 At SCF step 5, forces are converged : for the second time, max diff in force= 4.722E-09 < toldff= 2.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.43997620E-03 sigma(3 2)= -5.63878995E-05 sigma(2 2)= -5.79893946E-03 sigma(3 1)= 4.40060998E-05 sigma(3 3)= -5.79893946E-03 sigma(2 1)= 4.40060998E-05 --- !ResultsGS iteration_state: {dtset: 2, timimage: 1, image: 4, itime: 5, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 3.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 3.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 3.0000000, ] lattice_lengths: [ 3.00000, 3.00000, 3.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 2.7000000E+01 convergence: {deltae: -6.661E-15, res2: 4.031E-14, residm: 2.903E-17, diffor: 4.722E-09, } etotal : -1.06057010E+00 entropy : 0.00000000E+00 fermie : 2.56060520E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -5.43997620E-03, 4.40060998E-05, 4.40060998E-05, ] - [ 4.40060998E-05, -5.79893946E-03, -5.63878995E-05, ] - [ 4.40060998E-05, -5.63878995E-05, -5.79893946E-03, ] pressure_GPa: 1.6709E+02 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H] - [ 6.1216E-01, 1.6751E-01, 1.6751E-01, H] cartesian_forces: # hartree/bohr - [ -2.99179627E-03, -1.20423912E-03, -1.20423912E-03, ] - [ 2.99179627E-03, 1.20423912E-03, 1.20423912E-03, ] force_length_stats: {min: 3.44256135E-03, max: 3.44256135E-03, mean: 3.44256135E-03, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.44395992 2 2.00000 2.47519418 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 1.83646555299667E+00 5.02521787424895E-01 5.02521787424895E-01 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 6.12155184332222E-01 1.67507262474965E-01 1.67507262474965E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.99180E-03 1.98756E-03 (free atoms) -2.99179626914209E-03 -1.20423912316101E-03 -1.20423912316101E-03 2.99179626914209E-03 1.20423912316101E-03 1.20423912316101E-03 Gradient of E wrt nuclear positions in reduced coordinates (gred) 8.97538880742626E-03 3.61271736948303E-03 3.61271736948303E-03 -8.97538880742626E-03 -3.61271736948303E-03 -3.61271736948303E-03 Total energy (etotal) [Ha]= -1.06057010063983E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-1.20740E-05 Relative =-1.13845E-05 --- Iteration: ( 6/20) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 2, timimage: 1, image: 4, itime: 6, icycle: 1, } solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, } tolerances: {toldff: 2.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.0606139367895 -1.061E+00 1.871E-10 5.303E-03 2.447E-03 2.217E-03 ETOT 2 -1.0606143496495 -4.129E-07 4.882E-13 4.774E-06 5.154E-04 2.268E-03 ETOT 3 -1.0606143507119 -1.062E-09 8.254E-12 6.053E-08 1.477E-05 2.269E-03 ETOT 4 -1.0606143507302 -1.829E-11 1.596E-13 1.708E-10 3.702E-07 2.269E-03 ETOT 5 -1.0606143507303 -6.861E-14 4.165E-16 3.988E-13 2.128E-08 2.269E-03 At SCF step 5, forces are converged : for the second time, max diff in force= 2.128E-08 < toldff= 2.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.56085197E-03 sigma(3 2)= -7.59216713E-05 sigma(2 2)= -5.80360290E-03 sigma(3 1)= 8.02070671E-05 sigma(3 3)= -5.80360290E-03 sigma(2 1)= 8.02070671E-05 --- !ResultsGS iteration_state: {dtset: 2, timimage: 1, image: 4, itime: 6, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 3.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 3.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 3.0000000, ] lattice_lengths: [ 3.00000, 3.00000, 3.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 2.7000000E+01 convergence: {deltae: -6.861E-14, res2: 3.988E-13, residm: 4.165E-16, diffor: 2.128E-08, } etotal : -1.06061435E+00 entropy : 0.00000000E+00 fermie : 2.54202126E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -5.56085197E-03, 8.02070671E-05, 8.02070671E-05, ] - [ 8.02070671E-05, -5.80360290E-03, -7.59216713E-05, ] - [ 8.02070671E-05, -7.59216713E-05, -5.80360290E-03, ] pressure_GPa: 1.6837E+02 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H] - [ 6.1779E-01, 1.6843E-01, 1.6843E-01, H] cartesian_forces: # hartree/bohr - [ -1.07520196E-03, -2.26885611E-03, -2.26885611E-03, ] - [ 1.07520196E-03, 2.26885611E-03, 2.26885611E-03, ] force_length_stats: {min: 3.38400286E-03, max: 3.38400286E-03, mean: 3.38400286E-03, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.44155047 2 2.00000 2.46943221 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 1.85336686089701E+00 5.05282102394427E-01 5.05282102394427E-01 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 6.17788953632335E-01 1.68427367464809E-01 1.68427367464809E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.26886E-03 1.95375E-03 (free atoms) -1.07520195730329E-03 -2.26885610814136E-03 -2.26885610814136E-03 1.07520195730329E-03 2.26885610814136E-03 2.26885610814136E-03 Gradient of E wrt nuclear positions in reduced coordinates (gred) 3.22560587190988E-03 6.80656832442408E-03 6.80656832442408E-03 -3.22560587190988E-03 -6.80656832442408E-03 -6.80656832442408E-03 Total energy (etotal) [Ha]= -1.06061435073027E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-4.42501E-05 Relative =-4.17221E-05 --- Iteration: ( 7/20) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 2, timimage: 1, image: 4, itime: 7, icycle: 1, } solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, } tolerances: {toldff: 2.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.0606928641422 -1.061E+00 8.502E-10 2.611E-02 3.081E-03 2.986E-03 ETOT 2 -1.0606945762786 -1.712E-06 1.748E-12 2.769E-05 8.578E-04 3.413E-03 ETOT 3 -1.0606945819728 -5.694E-09 3.896E-11 3.707E-07 2.231E-05 3.426E-03 ETOT 4 -1.0606945820789 -1.061E-10 7.504E-13 6.913E-10 9.230E-07 3.427E-03 ETOT 5 -1.0606945820792 -2.696E-13 1.737E-15 1.710E-12 6.764E-08 3.427E-03 At SCF step 5, forces are converged : for the second time, max diff in force= 6.764E-08 < toldff= 2.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.68600221E-03 sigma(3 2)= -1.00614111E-04 sigma(2 2)= -5.80962041E-03 sigma(3 1)= 1.24783132E-04 sigma(3 3)= -5.80962041E-03 sigma(2 1)= 1.24783132E-04 --- !ResultsGS iteration_state: {dtset: 2, timimage: 1, image: 4, itime: 7, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 3.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 3.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 3.0000000, ] lattice_lengths: [ 3.00000, 3.00000, 3.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 2.7000000E+01 convergence: {deltae: -2.696E-13, res2: 1.710E-12, residm: 1.737E-15, diffor: 6.764E-08, } etotal : -1.06069458E+00 entropy : 0.00000000E+00 fermie : 2.52660205E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -5.68600221E-03, 1.24783132E-04, 1.24783132E-04, ] - [ 1.24783132E-04, -5.80962041E-03, -1.00614111E-04, ] - [ 1.24783132E-04, -1.00614111E-04, -5.80962041E-03, ] pressure_GPa: 1.6971E+02 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H] - [ 6.2773E-01, 1.7315E-01, 1.7315E-01, H] cartesian_forces: # hartree/bohr - [ 1.12584269E-03, -3.42701419E-03, -3.42701419E-03, ] - [ -1.12584269E-03, 3.42701419E-03, 3.42701419E-03, ] force_length_stats: {min: 4.97557779E-03, max: 4.97557779E-03, mean: 4.97557779E-03, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.43633051 2 2.00000 2.47444496 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 1.88317518516104E+00 5.19454484802998E-01 5.19454484802998E-01 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 6.27725061720348E-01 1.73151494934333E-01 1.73151494934333E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.42701E-03 2.87265E-03 (free atoms) 1.12584268811835E-03 -3.42701419416679E-03 -3.42701419416679E-03 -1.12584268811835E-03 3.42701419416679E-03 3.42701419416679E-03 Gradient of E wrt nuclear positions in reduced coordinates (gred) -3.37752806435504E-03 1.02810425825004E-02 1.02810425825004E-02 3.37752806435504E-03 -1.02810425825004E-02 -1.02810425825004E-02 Total energy (etotal) [Ha]= -1.06069458207918E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-8.02313E-05 Relative =-7.56432E-05 --- Iteration: ( 8/20) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 2, timimage: 1, image: 4, itime: 8, icycle: 1, } solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, } tolerances: {toldff: 2.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.0609268863788 -1.061E+00 7.649E-09 2.265E-01 5.620E-03 6.746E-03 ETOT 2 -1.0609383544569 -1.147E-05 1.040E-11 2.727E-04 2.256E-03 5.064E-03 ETOT 3 -1.0609384048038 -5.035E-08 2.770E-10 3.275E-06 6.143E-05 5.126E-03 ETOT 4 -1.0609384056711 -8.673E-10 4.557E-12 6.159E-09 4.083E-06 5.130E-03 ETOT 5 -1.0609384056733 -2.185E-12 1.033E-14 1.234E-11 1.987E-07 5.130E-03 ETOT 6 -1.0609384056733 -3.331E-15 4.962E-17 2.516E-14 1.365E-08 5.130E-03 At SCF step 6, forces are converged : for the second time, max diff in force= 1.365E-08 < toldff= 2.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.82788582E-03 sigma(3 2)= -1.52392348E-04 sigma(2 2)= -5.82335510E-03 sigma(3 1)= 2.04437376E-04 sigma(3 3)= -5.82335510E-03 sigma(2 1)= 2.04437376E-04 --- !ResultsGS iteration_state: {dtset: 2, timimage: 1, image: 4, itime: 8, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 3.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 3.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 3.0000000, ] lattice_lengths: [ 3.00000, 3.00000, 3.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 2.7000000E+01 convergence: {deltae: -3.331E-15, res2: 2.516E-14, residm: 4.962E-17, diffor: 1.365E-08, } etotal : -1.06093841E+00 entropy : 0.00000000E+00 fermie : 2.51744980E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -5.82788582E-03, 2.04437376E-04, 2.04437376E-04, ] - [ 2.04437376E-04, -5.82335510E-03, -1.52392348E-04, ] - [ 2.04437376E-04, -1.52392348E-04, -5.82335510E-03, ] pressure_GPa: 1.7137E+02 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H] - [ 6.5604E-01, 1.9199E-01, 1.9199E-01, H] cartesian_forces: # hartree/bohr - [ 4.43343953E-03, -5.12966455E-03, -5.12966455E-03, ] - [ -4.43343953E-03, 5.12966455E-03, 5.12966455E-03, ] force_length_stats: {min: 8.50189995E-03, max: 8.50189995E-03, mean: 8.50189995E-03, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.42130854 2 2.00000 2.46608434 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 1.96811983928700E+00 5.75978861061620E-01 5.75978861061620E-01 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 6.56039946429000E-01 1.91992953687207E-01 1.91992953687207E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 5.12966E-03 4.90857E-03 (free atoms) 4.43343953368643E-03 -5.12966454687298E-03 -5.12966454687298E-03 -4.43343953368643E-03 5.12966454687298E-03 5.12966454687298E-03 Gradient of E wrt nuclear positions in reduced coordinates (gred) -1.33003186010593E-02 1.53889936406189E-02 1.53889936406189E-02 1.33003186010593E-02 -1.53889936406189E-02 -1.53889936406189E-02 Total energy (etotal) [Ha]= -1.06093840567328E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-2.43824E-04 Relative =-2.29845E-04 --- Iteration: ( 9/20) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 2, timimage: 1, image: 4, itime: 9, icycle: 1, } solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, } tolerances: {toldff: 2.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.0523979757111 -1.052E+00 5.634E-07 5.514E+00 2.101E-02 1.588E-02 ETOT 2 -1.0530453946641 -6.474E-04 2.243E-10 3.704E-02 4.814E-03 1.811E-02 ETOT 3 -1.0530544905911 -9.096E-06 1.046E-07 1.714E-04 3.156E-04 1.833E-02 ETOT 4 -1.0530545580142 -6.742E-08 7.466E-10 5.427E-07 1.548E-05 1.835E-02 ETOT 5 -1.0530545584629 -4.487E-10 3.018E-12 2.940E-09 1.002E-06 1.835E-02 ETOT 6 -1.0530545584643 -1.431E-12 1.448E-14 4.650E-12 1.285E-07 1.835E-02 At SCF step 6, forces are converged : for the second time, max diff in force= 1.285E-07 < toldff= 2.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -6.27175498E-03 sigma(3 2)= 3.52149489E-04 sigma(2 2)= -4.19138337E-03 sigma(3 1)= -1.02578092E-04 sigma(3 3)= -4.19138337E-03 sigma(2 1)= -1.02578092E-04 --- !ResultsGS iteration_state: {dtset: 2, timimage: 1, image: 4, itime: 9, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 3.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 3.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 3.0000000, ] lattice_lengths: [ 3.00000, 3.00000, 3.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 2.7000000E+01 convergence: {deltae: -1.431E-12, res2: 4.650E-12, residm: 1.448E-14, diffor: 1.285E-07, } etotal : -1.05305456E+00 entropy : 0.00000000E+00 fermie : 3.09690802E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -6.27175498E-03, -1.02578092E-04, -1.02578092E-04, ] - [ -1.02578092E-04, -4.19138337E-03, 3.52149489E-04, ] - [ -1.02578092E-04, 3.52149489E-04, -4.19138337E-03, ] pressure_GPa: 1.4372E+02 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H] - [ 9.3421E-01, 3.9722E-01, 3.9722E-01, H] cartesian_forces: # hartree/bohr - [ -4.86316438E-03, 1.83486385E-02, 1.83486385E-02, ] - [ 4.86316438E-03, -1.83486385E-02, -1.83486385E-02, ] force_length_stats: {min: 2.64006711E-02, max: 2.64006711E-02, mean: 2.64006711E-02, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.43470528 2 2.00000 2.48028904 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.80264309446800E+00 1.19166659557481E+00 1.19166659557481E+00 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 9.34214364822667E-01 3.97222198524937E-01 3.97222198524936E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.83486E-02 1.52424E-02 (free atoms) -4.86316437838606E-03 1.83486384661332E-02 1.83486384661332E-02 4.86316437838606E-03 -1.83486384661332E-02 -1.83486384661332E-02 Gradient of E wrt nuclear positions in reduced coordinates (gred) 1.45894931351582E-02 -5.50459153983997E-02 -5.50459153983997E-02 -1.45894931351582E-02 5.50459153983997E-02 5.50459153983997E-02 Total energy (etotal) [Ha]= -1.05305455846429E+00 Difference of energy with previous step (new-old): Absolute (Ha)= 7.88385E-03 Relative = 7.45873E-03 --- Iteration: (10/20) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 2, timimage: 1, image: 4, itime: 10, icycle: 1, } solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, } tolerances: {toldff: 2.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.0604466676137 -1.060E+00 4.872E-07 6.824E+00 1.703E-02 1.322E-03 ETOT 2 -1.0612564683706 -8.098E-04 5.891E-10 4.236E-02 4.848E-03 3.525E-03 ETOT 3 -1.0612652613586 -8.793E-06 2.223E-08 2.339E-04 4.532E-04 3.837E-03 ETOT 4 -1.0612653307458 -6.939E-08 3.659E-10 3.779E-07 3.845E-05 3.853E-03 ETOT 5 -1.0612653308765 -1.306E-10 8.801E-13 1.568E-09 8.066E-07 3.853E-03 ETOT 6 -1.0612653308770 -4.898E-13 2.527E-15 3.230E-12 9.007E-08 3.852E-03 At SCF step 6, forces are converged : for the second time, max diff in force= 9.007E-08 < toldff= 2.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.75345659E-03 sigma(3 2)= -1.53689270E-04 sigma(2 2)= -5.79554927E-03 sigma(3 1)= 1.89327371E-04 sigma(3 3)= -5.79554927E-03 sigma(2 1)= 1.89327371E-04 --- !ResultsGS iteration_state: {dtset: 2, timimage: 1, image: 4, itime: 10, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 3.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 3.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 3.0000000, ] lattice_lengths: [ 3.00000, 3.00000, 3.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 2.7000000E+01 convergence: {deltae: -4.898E-13, res2: 3.230E-12, residm: 2.527E-15, diffor: 9.007E-08, } etotal : -1.06126533E+00 entropy : 0.00000000E+00 fermie : 2.55045669E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -5.75345659E-03, 1.89327371E-04, 1.89327371E-04, ] - [ 1.89327371E-04, -5.79554927E-03, -1.53689270E-04, ] - [ 1.89327371E-04, -1.53689270E-04, -5.79554927E-03, ] pressure_GPa: 1.7010E+02 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H] - [ 6.8755E-01, 2.1716E-01, 2.1716E-01, H] cartesian_forces: # hartree/bohr - [ 3.14153118E-03, -3.85244239E-03, -3.85244239E-03, ] - [ -3.14153118E-03, 3.85244239E-03, 3.85244239E-03, ] force_length_stats: {min: 6.28902559E-03, max: 6.28902559E-03, mean: 6.28902559E-03, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.40790709 2 2.00000 2.45036446 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.06264973930244E+00 6.51482315240672E-01 6.51482315240672E-01 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 6.87549913100812E-01 2.17160771746891E-01 2.17160771746891E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.85244E-03 3.63097E-03 (free atoms) 3.14153117888853E-03 -3.85244239288209E-03 -3.85244239288209E-03 -3.14153117888853E-03 3.85244239288209E-03 3.85244239288209E-03 Gradient of E wrt nuclear positions in reduced coordinates (gred) -9.42459353666559E-03 1.15573271786463E-02 1.15573271786463E-02 9.42459353666559E-03 -1.15573271786463E-02 -1.15573271786463E-02 Total energy (etotal) [Ha]= -1.06126533087696E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-8.21077E-03 Relative =-7.76682E-03 --- Iteration: (11/20) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 2, timimage: 1, image: 4, itime: 11, icycle: 1, } solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, } tolerances: {toldff: 2.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.0613922893332 -1.061E+00 2.455E-09 1.049E-01 3.139E-03 2.106E-03 ETOT 2 -1.0613970795528 -4.790E-06 2.782E-12 1.094E-04 1.204E-03 1.917E-03 ETOT 3 -1.0613971005930 -2.104E-08 1.534E-10 1.359E-06 3.670E-05 1.954E-03 ETOT 4 -1.0613971009702 -3.772E-10 2.180E-12 2.854E-09 2.404E-06 1.956E-03 ETOT 5 -1.0613971009714 -1.170E-12 6.160E-15 7.593E-12 1.677E-07 1.956E-03 ETOT 6 -1.0613971009714 -4.441E-16 2.836E-17 1.467E-14 1.303E-08 1.956E-03 At SCF step 6, forces are converged : for the second time, max diff in force= 1.303E-08 < toldff= 2.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.68329471E-03 sigma(3 2)= -1.23885154E-04 sigma(2 2)= -5.75092812E-03 sigma(3 1)= 1.42966407E-04 sigma(3 3)= -5.75092812E-03 sigma(2 1)= 1.42966407E-04 --- !ResultsGS iteration_state: {dtset: 2, timimage: 1, image: 4, itime: 11, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 3.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 3.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 3.0000000, ] lattice_lengths: [ 3.00000, 3.00000, 3.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 2.7000000E+01 convergence: {deltae: -4.441E-16, res2: 1.467E-14, residm: 2.836E-17, diffor: 1.303E-08, } etotal : -1.06139710E+00 entropy : 0.00000000E+00 fermie : 2.57954056E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -5.68329471E-03, 1.42966407E-04, 1.42966407E-04, ] - [ 1.42966407E-04, -5.75092812E-03, -1.23885154E-04, ] - [ 1.42966407E-04, -1.23885154E-04, -5.75092812E-03, ] pressure_GPa: 1.6853E+02 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H] - [ 7.0346E-01, 2.3042E-01, 2.3042E-01, H] cartesian_forces: # hartree/bohr - [ 1.12354813E-03, -1.95617906E-03, -1.95617906E-03, ] - [ -1.12354813E-03, 1.95617906E-03, 1.95617906E-03, ] force_length_stats: {min: 2.98590580E-03, max: 2.98590580E-03, mean: 2.98590580E-03, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.40326414 2 2.00000 2.45222372 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.11037243302474E+00 6.91268304940258E-01 6.91268304940258E-01 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 7.03457477674913E-01 2.30422768313419E-01 2.30422768313419E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.95618E-03 1.72391E-03 (free atoms) 1.12354812783203E-03 -1.95617906071668E-03 -1.95617906071668E-03 -1.12354812783203E-03 1.95617906071668E-03 1.95617906071668E-03 Gradient of E wrt nuclear positions in reduced coordinates (gred) -3.37064438349608E-03 5.86853718215005E-03 5.86853718215005E-03 3.37064438349608E-03 -5.86853718215005E-03 -5.86853718215005E-03 Total energy (etotal) [Ha]= -1.06139710097135E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-1.31770E-04 Relative =-1.24155E-04 --- Iteration: (12/20) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 2, timimage: 1, image: 4, itime: 12, icycle: 1, } solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, } tolerances: {toldff: 2.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.0614572674637 -1.061E+00 3.802E-09 1.517E-01 4.279E-03 2.322E-03 ETOT 2 -1.0614637404845 -6.473E-06 3.603E-12 1.595E-04 1.348E-03 1.493E-03 ETOT 3 -1.0614637717881 -3.130E-08 2.677E-10 1.911E-06 4.159E-05 1.528E-03 ETOT 4 -1.0614637723250 -5.368E-10 3.019E-12 4.334E-09 2.549E-06 1.528E-03 ETOT 5 -1.0614637723268 -1.833E-12 8.823E-15 1.164E-11 1.984E-07 1.528E-03 ETOT 6 -1.0614637723268 -1.021E-14 4.475E-17 2.250E-14 1.674E-08 1.528E-03 At SCF step 6, forces are converged : for the second time, max diff in force= 1.674E-08 < toldff= 2.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.61747203E-03 sigma(3 2)= -6.77263659E-05 sigma(2 2)= -5.67131714E-03 sigma(3 1)= 7.16738098E-05 sigma(3 3)= -5.67131714E-03 sigma(2 1)= 7.16738098E-05 --- !ResultsGS iteration_state: {dtset: 2, timimage: 1, image: 4, itime: 12, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 3.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 3.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 3.0000000, ] lattice_lengths: [ 3.00000, 3.00000, 3.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 2.7000000E+01 convergence: {deltae: -1.021E-14, res2: 2.250E-14, residm: 4.475E-17, diffor: 1.674E-08, } etotal : -1.06146377E+00 entropy : 0.00000000E+00 fermie : 2.61900757E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -5.61747203E-03, 7.16738098E-05, 7.16738098E-05, ] - [ 7.16738098E-05, -5.67131714E-03, -6.77263659E-05, ] - [ 7.16738098E-05, -6.77263659E-05, -5.67131714E-03, ] pressure_GPa: 1.6633E+02 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H] - [ 7.2370E-01, 2.4661E-01, 2.4661E-01, H] cartesian_forces: # hartree/bohr - [ -1.52781958E-03, 9.37773389E-04, 9.37773389E-04, ] - [ 1.52781958E-03, -9.37773389E-04, -9.37773389E-04, ] force_length_stats: {min: 2.02313384E-03, max: 2.02313384E-03, mean: 2.02313384E-03, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.39970093 2 2.00000 2.43040685 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.17109671919546E+00 7.39840169632662E-01 7.39840169632661E-01 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 7.23698906398488E-01 2.46613389877554E-01 2.46613389877554E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.52782E-03 1.16806E-03 (free atoms) -1.52781957965529E-03 9.37773389412562E-04 9.37773389412562E-04 1.52781957965529E-03 -9.37773389412562E-04 -9.37773389412562E-04 Gradient of E wrt nuclear positions in reduced coordinates (gred) 4.58345873896586E-03 -2.81332016823769E-03 -2.81332016823769E-03 -4.58345873896586E-03 2.81332016823769E-03 2.81332016823769E-03 Total energy (etotal) [Ha]= -1.06146377232682E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-6.66714E-05 Relative =-6.28127E-05 --- Iteration: (13/20) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 2, timimage: 1, image: 4, itime: 13, icycle: 1, } solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, } tolerances: {toldff: 2.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.0614695238017 -1.061E+00 4.873E-11 3.799E-03 4.800E-04 1.048E-03 ETOT 2 -1.0614697266487 -2.028E-07 1.627E-13 3.385E-06 2.616E-04 1.309E-03 ETOT 3 -1.0614697273702 -7.215E-10 6.536E-12 4.181E-08 7.694E-06 1.317E-03 ETOT 4 -1.0614697273828 -1.257E-11 8.261E-14 1.153E-10 2.149E-07 1.317E-03 ETOT 5 -1.0614697273828 -4.929E-14 4.661E-16 3.676E-13 2.588E-08 1.317E-03 At SCF step 5, forces are converged : for the second time, max diff in force= 2.588E-08 < toldff= 2.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.62784410E-03 sigma(3 2)= -7.15289320E-05 sigma(2 2)= -5.67108066E-03 sigma(3 1)= 7.52200846E-05 sigma(3 3)= -5.67108066E-03 sigma(2 1)= 7.52200846E-05 --- !ResultsGS iteration_state: {dtset: 2, timimage: 1, image: 4, itime: 13, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 3.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 3.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 3.0000000, ] lattice_lengths: [ 3.00000, 3.00000, 3.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 2.7000000E+01 convergence: {deltae: -4.929E-14, res2: 3.676E-13, residm: 4.661E-16, diffor: 2.588E-08, } etotal : -1.06146973E+00 entropy : 0.00000000E+00 fermie : 2.61750370E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -5.62784410E-03, 7.52200846E-05, 7.52200846E-05, ] - [ 7.52200846E-05, -5.67108066E-03, -7.15289320E-05, ] - [ 7.52200846E-05, -7.15289320E-05, -5.67108066E-03, ] pressure_GPa: 1.6642E+02 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H] - [ 7.2720E-01, 2.4829E-01, 2.4829E-01, H] cartesian_forces: # hartree/bohr - [ -1.31723244E-03, 8.44089340E-04, 8.44089340E-04, ] - [ 1.31723244E-03, -8.44089340E-04, -8.44089340E-04, ] force_length_stats: {min: 1.77765996E-03, max: 1.77765996E-03, mean: 1.77765996E-03, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.39943640 2 2.00000 2.42405548 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.18160593005483E+00 7.44884344346319E-01 7.44884344346319E-01 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 7.27201976684942E-01 2.48294781448773E-01 2.48294781448773E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.31723E-03 1.02633E-03 (free atoms) -1.31723244360833E-03 8.44089339513732E-04 8.44089339513732E-04 1.31723244360833E-03 -8.44089339513732E-04 -8.44089339513732E-04 Gradient of E wrt nuclear positions in reduced coordinates (gred) 3.95169733082499E-03 -2.53226801854120E-03 -2.53226801854120E-03 -3.95169733082499E-03 2.53226801854120E-03 2.53226801854120E-03 Total energy (etotal) [Ha]= -1.06146972738283E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-5.95506E-06 Relative =-5.61021E-06 --- Iteration: (14/20) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 2, timimage: 1, image: 4, itime: 14, icycle: 1, } solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, } tolerances: {toldff: 2.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.0614804898664 -1.061E+00 1.006E-09 7.078E-02 2.562E-03 1.245E-03 ETOT 2 -1.0614839034958 -3.414E-06 3.019E-12 6.724E-05 1.349E-03 1.535E-04 ETOT 3 -1.0614839172670 -1.377E-08 1.333E-10 7.939E-07 3.929E-05 1.431E-04 ETOT 4 -1.0614839174953 -2.282E-10 1.348E-12 2.131E-09 1.091E-06 1.442E-04 ETOT 5 -1.0614839174962 -9.246E-13 4.215E-15 6.273E-12 1.078E-07 1.441E-04 At SCF step 5, forces are converged : for the second time, max diff in force= 1.078E-07 < toldff= 2.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.67831317E-03 sigma(3 2)= -9.62888056E-05 sigma(2 2)= -5.67870975E-03 sigma(3 1)= 9.63571269E-05 sigma(3 3)= -5.67870975E-03 sigma(2 1)= 9.63571269E-05 --- !ResultsGS iteration_state: {dtset: 2, timimage: 1, image: 4, itime: 14, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 3.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 3.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 3.0000000, ] lattice_lengths: [ 3.00000, 3.00000, 3.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 2.7000000E+01 convergence: {deltae: -9.246E-13, res2: 6.273E-12, residm: 4.215E-15, diffor: 1.078E-07, } etotal : -1.06148392E+00 entropy : 0.00000000E+00 fermie : 2.60685762E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -5.67831317E-03, 9.63571269E-05, 9.63571269E-05, ] - [ 9.63571269E-05, -5.67870975E-03, -9.62888056E-05, ] - [ 9.63571269E-05, -9.62888056E-05, -5.67870975E-03, ] pressure_GPa: 1.6707E+02 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H] - [ 7.4404E-01, 2.5569E-01, 2.5569E-01, H] cartesian_forces: # hartree/bohr - [ -1.44077343E-04, 1.39781501E-04, 1.39781501E-04, ] - [ 1.44077343E-04, -1.39781501E-04, -1.39781501E-04, ] force_length_stats: {min: 2.44614015E-04, max: 2.44614015E-04, mean: 2.44614015E-04, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.39891280 2 2.00000 2.41560427 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.23212724603144E+00 7.67062361208024E-01 7.67062361208023E-01 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 7.44042415343812E-01 2.55687453736008E-01 2.55687453736008E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.44077E-04 1.41228E-04 (free atoms) -1.44077342549862E-04 1.39781500582611E-04 1.39781500582611E-04 1.44077342549862E-04 -1.39781500582611E-04 -1.39781500582611E-04 Gradient of E wrt nuclear positions in reduced coordinates (gred) 4.32232027649585E-04 -4.19344501747834E-04 -4.19344501747834E-04 -4.32232027649585E-04 4.19344501747834E-04 4.19344501747834E-04 Total energy (etotal) [Ha]= -1.06148391749618E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-1.41901E-05 Relative =-1.33683E-05 --- Iteration: (15/20) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 2, timimage: 1, image: 4, itime: 15, icycle: 1, } solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, } tolerances: {toldff: 2.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.0614840004088 -1.061E+00 5.051E-13 2.263E-05 1.977E-04 5.789E-05 ETOT 2 -1.0614840024273 -2.019E-09 2.087E-15 1.209E-08 2.045E-05 3.744E-05 ETOT 3 -1.0614840024303 -2.959E-12 2.615E-14 8.662E-11 7.962E-07 3.664E-05 ETOT 4 -1.0614840024303 -3.153E-14 2.735E-16 3.105E-13 3.868E-08 3.660E-05 At SCF step 4, forces are converged : for the second time, max diff in force= 3.868E-08 < toldff= 2.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.68281498E-03 sigma(3 2)= -1.00723548E-04 sigma(2 2)= -5.68325626E-03 sigma(3 1)= 1.00807471E-04 sigma(3 3)= -5.68325626E-03 sigma(2 1)= 1.00807471E-04 --- !ResultsGS iteration_state: {dtset: 2, timimage: 1, image: 4, itime: 15, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 3.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 3.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 3.0000000, ] lattice_lengths: [ 3.00000, 3.00000, 3.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 2.7000000E+01 convergence: {deltae: -3.153E-14, res2: 3.105E-13, residm: 2.735E-16, diffor: 3.868E-08, } etotal : -1.06148400E+00 entropy : 0.00000000E+00 fermie : 2.60460092E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -5.68281498E-03, 1.00807471E-04, 1.00807471E-04, ] - [ 1.00807471E-04, -5.68325626E-03, -1.00723548E-04, ] - [ 1.00807471E-04, -1.00723548E-04, -5.68325626E-03, ] pressure_GPa: 1.6720E+02 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H] - [ 7.4419E-01, 2.5550E-01, 2.5550E-01, H] cartesian_forces: # hartree/bohr - [ 3.18220227E-05, -3.66004452E-05, -3.66004452E-05, ] - [ -3.18220227E-05, 3.66004452E-05, 3.66004452E-05, ] force_length_stats: {min: 6.07604007E-05, max: 6.07604007E-05, mean: 6.07604007E-05, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.39892247 2 2.00000 2.41557664 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.23257728644420E+00 7.66485276709252E-01 7.66485276709251E-01 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 7.44192428814734E-01 2.55495092236417E-01 2.55495092236417E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.66004E-05 3.50800E-05 (free atoms) 3.18220226595268E-05 -3.66004451609371E-05 -3.66004451609371E-05 -3.18220226595268E-05 3.66004451609371E-05 3.66004451609371E-05 Gradient of E wrt nuclear positions in reduced coordinates (gred) -9.54660679785805E-05 1.09801335482811E-04 1.09801335482811E-04 9.54660679785805E-05 -1.09801335482811E-04 -1.09801335482811E-04 Total energy (etotal) [Ha]= -1.06148400243031E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-8.49341E-08 Relative =-8.00145E-08 --- Iteration: (16/20) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 2, timimage: 1, image: 4, itime: 16, icycle: 1, } solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, } tolerances: {toldff: 2.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.0614840088584 -1.061E+00 2.298E-13 1.313E-05 4.762E-05 1.102E-05 ETOT 2 -1.0614840094839 -6.255E-10 3.167E-16 1.133E-08 1.079E-05 2.266E-07 ETOT 3 -1.0614840094862 -2.318E-12 2.183E-14 1.376E-10 2.966E-07 3.326E-07 ETOT 4 -1.0614840094863 -3.553E-14 2.614E-16 3.746E-13 2.053E-08 3.342E-07 At SCF step 4, forces are converged : for the second time, max diff in force= 2.053E-08 < toldff= 2.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.68218203E-03 sigma(3 2)= -9.98905699E-05 sigma(2 2)= -5.68222146E-03 sigma(3 1)= 9.98978862E-05 sigma(3 3)= -5.68222146E-03 sigma(2 1)= 9.98978862E-05 --- !ResultsGS iteration_state: {dtset: 2, timimage: 1, image: 4, itime: 16, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 3.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 3.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 3.0000000, ] lattice_lengths: [ 3.00000, 3.00000, 3.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 2.7000000E+01 convergence: {deltae: -3.553E-14, res2: 3.746E-13, residm: 2.614E-16, diffor: 2.053E-08, } etotal : -1.06148401E+00 entropy : 0.00000000E+00 fermie : 2.60504919E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -5.68218203E-03, 9.98978862E-05, 9.98978862E-05, ] - [ 9.98978862E-05, -5.68222146E-03, -9.98905699E-05, ] - [ 9.98978862E-05, -9.98905699E-05, -5.68222146E-03, ] pressure_GPa: 1.6718E+02 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H] - [ 7.4435E-01, 2.5563E-01, 2.5563E-01, H] cartesian_forces: # hartree/bohr - [ -3.34248754E-07, -9.04984642E-08, -9.04984642E-08, ] - [ 3.34248754E-07, 9.04984642E-08, 9.04984642E-08, ] force_length_stats: {min: 3.57913640E-07, max: 3.57913640E-07, mean: 3.57913640E-07, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.39892050 2 2.00000 2.41558206 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.23304101731785E+00 7.66876499832061E-01 7.66876499832061E-01 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 7.44347005772617E-01 2.55625499944020E-01 2.55625499944020E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.34249E-07 2.06642E-07 (free atoms) -3.34248753978813E-07 -9.04984642460351E-08 -9.04984642460351E-08 3.34248753978813E-07 9.04984642460351E-08 9.04984642460351E-08 Gradient of E wrt nuclear positions in reduced coordinates (gred) 1.00274626193644E-06 2.71495392738105E-07 2.71495392738105E-07 -1.00274626193644E-06 -2.71495392738105E-07 -2.71495392738105E-07 Total energy (etotal) [Ha]= -1.06148400948625E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-7.05595E-09 Relative =-6.64725E-09 At Broyd/MD step 16, gradients are converged : max grad (force/stress) = 3.3425E-07 < tolmxf= 2.0000E-05 ha/bohr (free atoms) ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 16.037E-17; max= 26.139E-17 reduced coordinates (array xred) for 2 atoms 0.000000000000 0.000000000000 0.000000000000 0.744347005773 0.255625499944 0.255625499944 rms dE/dt= 6.1992E-07; max dE/dt= 1.0018E-06; dE/dt below (all hartree) 1 0.000001001752 0.000000271768 0.000000271768 2 -0.000001003740 -0.000000271222 -0.000000271222 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 2 1.18167441221123 0.40581356551440 0.40581356551440 cartesian forces (hartree/bohr) at end: 1 -0.00000033424875 -0.00000009049846 -0.00000009049846 2 0.00000033424875 0.00000009049846 0.00000009049846 frms,max,avg= 2.0664154E-07 3.3424875E-07 3.314E-10 -9.099E-11 -9.099E-11 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00001718776055 -0.00000465361775 -0.00000465361775 2 0.00001718776055 0.00000465361775 0.00000465361775 frms,max,avg= 1.0625934E-05 1.7187761E-05 1.704E-08 -4.679E-09 -4.679E-09 e/A length scales= 3.000000000000 3.000000000000 3.000000000000 bohr = 1.587531625770 1.587531625770 1.587531625770 angstroms Fermi (or HOMO) energy (hartree) = 0.26050 Average Vxc (hartree)= -0.44952 Eigenvalues (hartree) for nkpt= 20 k points: kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord) -0.44565 prteigrs : prtvol=0 or 1, do not print more k-points. --- !EnergyTerms iteration_state : {dtset: 2, timimage: 1, image: 4, itime: 16, icycle: 1, } comment : Components of total free energy in Hartree kinetic : 1.39869883315453E+00 hartree : 1.05643726240179E-01 xc : -7.93851663304589E-01 Ewald energy : -1.02548942149507E+00 psp_core : 6.22030071870939E-03 local_psp : -7.52705784800019E-01 non_local_psp : 0.00000000000000E+00 total_energy : -1.06148400948625E+00 total_energy_eV : -2.88844488433824E+01 band_energy : -1.80526485653874E-01 ... rms coord change= 7.9802E-02 atom, delta coord (reduced): 1 0.000000000000 0.000000000000 0.000000000000 2 0.195474405773 -0.000011500056 -0.000011500056 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.68218203E-03 sigma(3 2)= -9.98905699E-05 sigma(2 2)= -5.68222146E-03 sigma(3 1)= 9.98978862E-05 sigma(3 3)= -5.68222146E-03 sigma(2 1)= 9.98978862E-05 -Cartesian components of stress tensor (GPa) [Pressure= 1.6718E+02 GPa] - sigma(1 1)= -1.67175539E+02 sigma(3 2)= -2.93888154E+00 - sigma(2 2)= -1.67176699E+02 sigma(3 1)= 2.93909679E+00 - sigma(3 3)= -1.67176699E+02 sigma(2 1)= 2.93909679E+00 -------------------------------------------------------------------------------- IMAGE COPY - CELL # 5/ 6 -------------------------------------------------------------------------------- Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000 R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000 R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333 Unit cell volume ucvol= 2.7000000E+01 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12 ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429 getcut : COMMENT - Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2 is sufficient for exact treatment of convolution. Such a large boxcut is a waste : you could raise ecut e.g. ecut= 19.739209 Hartrees makes boxcut=2 -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598 ================================================================================ === [ionmov= 3] Broyden-Fletcher-Goldfard-Shanno method (forces,Tot energy) ================================================================================ --- Iteration: ( 1/20) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 2, timimage: 1, image: 5, itime: 1, icycle: 1, } solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, } tolerances: {toldff: 2.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.0567674730061 -1.057E+00 1.007E-06 1.044E+00 2.488E-02 2.488E-02 ETOT 2 -1.0576516439262 -8.842E-04 7.854E-10 5.035E-03 3.194E-03 2.168E-02 ETOT 3 -1.0576533420181 -1.698E-06 8.315E-09 3.991E-05 1.574E-04 2.153E-02 ETOT 4 -1.0576533531458 -1.113E-08 7.530E-11 1.021E-08 1.943E-05 2.151E-02 ETOT 5 -1.0576533531484 -2.534E-12 8.950E-15 2.659E-12 6.031E-07 2.151E-02 ETOT 6 -1.0576533531484 -2.442E-15 1.154E-17 1.552E-15 6.162E-09 2.151E-02 At SCF step 6, forces are converged : for the second time, max diff in force= 6.162E-09 < toldff= 2.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.52252090E-03 sigma(3 2)= 3.37475723E-04 sigma(2 2)= -5.33044383E-03 sigma(3 1)= -4.04072157E-04 sigma(3 3)= -5.33044383E-03 sigma(2 1)= -4.04072157E-04 --- !ResultsGS iteration_state: {dtset: 2, timimage: 1, image: 5, itime: 1, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 3.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 3.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 3.0000000, ] lattice_lengths: [ 3.00000, 3.00000, 3.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 2.7000000E+01 convergence: {deltae: -2.442E-15, res2: 1.552E-15, residm: 1.154E-17, diffor: 6.162E-09, } etotal : -1.05765335E+00 entropy : 0.00000000E+00 fermie : 2.97445024E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -4.52252090E-03, -4.04072157E-04, -4.04072157E-04, ] - [ -4.04072157E-04, -5.33044383E-03, 3.37475723E-04, ] - [ -4.04072157E-04, 3.37475723E-04, -5.33044383E-03, ] pressure_GPa: 1.4890E+02 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H] - [ 6.4662E-01, 2.5564E-01, 2.5564E-01, H] cartesian_forces: # hartree/bohr - [ -2.15075654E-02, 1.73840832E-02, 1.73840832E-02, ] - [ 2.15075654E-02, -1.73840832E-02, -1.73840832E-02, ] force_length_stats: {min: 3.26647832E-02, max: 3.26647832E-02, mean: 3.26647832E-02, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.39851075 2 2.00000 2.42359944 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 1.93985340000000E+00 7.66911000000000E-01 7.66911000000000E-01 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 6.46617800000000E-01 2.55637000000000E-01 2.55637000000000E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.15076E-02 1.88590E-02 (free atoms) -2.15075653929351E-02 1.73840831537392E-02 1.73840831537392E-02 2.15075653929351E-02 -1.73840831537392E-02 -1.73840831537392E-02 Gradient of E wrt nuclear positions in reduced coordinates (gred) 6.45226961788054E-02 -5.21522494612177E-02 -5.21522494612177E-02 -6.45226961788054E-02 5.21522494612177E-02 5.21522494612177E-02 Total energy (etotal) [Ha]= -1.05765335314837E+00 --- Iteration: ( 2/20) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 2, timimage: 1, image: 5, itime: 2, icycle: 1, } solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, } tolerances: {toldff: 2.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.0586737153936 -1.059E+00 4.205E-10 2.613E-02 2.618E-03 1.918E-02 ETOT 2 -1.0586754891676 -1.774E-06 4.928E-13 1.399E-05 8.019E-04 1.998E-02 ETOT 3 -1.0586754943727 -5.205E-09 4.389E-11 8.425E-08 2.553E-05 2.001E-02 ETOT 4 -1.0586754944219 -4.923E-11 4.371E-13 4.206E-10 1.464E-06 2.001E-02 ETOT 5 -1.0586754944222 -2.844E-13 2.914E-15 1.652E-12 8.753E-08 2.001E-02 At SCF step 5, forces are converged : for the second time, max diff in force= 8.753E-08 < toldff= 2.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.66167928E-03 sigma(3 2)= 2.93563626E-04 sigma(2 2)= -5.38378205E-03 sigma(3 1)= -3.62511964E-04 sigma(3 3)= -5.38378205E-03 sigma(2 1)= -3.62511964E-04 --- !ResultsGS iteration_state: {dtset: 2, timimage: 1, image: 5, itime: 2, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 3.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 3.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 3.0000000, ] lattice_lengths: [ 3.00000, 3.00000, 3.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 2.7000000E+01 convergence: {deltae: -2.844E-13, res2: 1.652E-12, residm: 2.914E-15, diffor: 8.753E-08, } etotal : -1.05867549E+00 entropy : 0.00000000E+00 fermie : 2.91627846E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -4.66167928E-03, -3.62511964E-04, -3.62511964E-04, ] - [ -3.62511964E-04, -5.38378205E-03, 2.93563626E-04, ] - [ -3.62511964E-04, 2.93563626E-04, -5.38378205E-03, ] pressure_GPa: 1.5131E+02 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H] - [ 6.5379E-01, 2.4984E-01, 2.4984E-01, H] cartesian_forces: # hartree/bohr - [ -2.00077914E-02, 1.55901808E-02, 1.55901808E-02, ] - [ 2.00077914E-02, -1.55901808E-02, -1.55901808E-02, ] force_length_stats: {min: 2.97727928E-02, max: 2.97727928E-02, mean: 2.97727928E-02, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.40125964 2 2.00000 2.43418431 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 1.96136096539294E+00 7.49526916846261E-01 7.49526916846261E-01 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 6.53786988464312E-01 2.49842305615420E-01 2.49842305615420E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.00078E-02 1.71893E-02 (free atoms) -2.00077913609750E-02 1.55901808482217E-02 1.55901808482217E-02 2.00077913609750E-02 -1.55901808482217E-02 -1.55901808482217E-02 Gradient of E wrt nuclear positions in reduced coordinates (gred) 6.00233740829250E-02 -4.67705425446651E-02 -4.67705425446651E-02 -6.00233740829250E-02 4.67705425446651E-02 4.67705425446651E-02 Total energy (etotal) [Ha]= -1.05867549442223E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-1.02214E-03 Relative =-9.65957E-04 --- Iteration: ( 3/20) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 2, timimage: 1, image: 5, itime: 3, icycle: 1, } solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, } tolerances: {toldff: 2.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.0613141348581 -1.061E+00 1.450E-08 4.041E-01 2.326E-02 4.307E-03 ETOT 2 -1.0613433854319 -2.925E-05 6.024E-11 2.777E-04 3.134E-03 1.502E-03 ETOT 3 -1.0613434468834 -6.145E-08 5.359E-10 1.149E-06 1.127E-04 1.389E-03 ETOT 4 -1.0613434472259 -3.425E-10 3.896E-12 3.807E-09 6.369E-06 1.383E-03 ETOT 5 -1.0613434472281 -2.241E-12 1.835E-14 1.085E-11 3.156E-07 1.383E-03 ETOT 6 -1.0613434472281 1.776E-15 4.219E-17 2.744E-14 1.387E-08 1.383E-03 At SCF step 6, forces are converged : for the second time, max diff in force= 1.387E-08 < toldff= 2.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.63663360E-03 sigma(3 2)= -1.02500446E-04 sigma(2 2)= -5.74835275E-03 sigma(3 1)= 1.19389885E-04 sigma(3 3)= -5.74835275E-03 sigma(2 1)= 1.19389885E-04 --- !ResultsGS iteration_state: {dtset: 2, timimage: 1, image: 5, itime: 3, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 3.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 3.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 3.0000000, ] lattice_lengths: [ 3.00000, 3.00000, 3.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 2.7000000E+01 convergence: {deltae: 1.776E-15, res2: 2.744E-14, residm: 4.219E-17, diffor: 1.387E-08, } etotal : -1.06134345E+00 entropy : 0.00000000E+00 fermie : 2.58555778E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -5.63663360E-03, 1.19389885E-04, 1.19389885E-04, ] - [ 1.19389885E-04, -5.74835275E-03, -1.02500446E-04, ] - [ 1.19389885E-04, -1.02500446E-04, -5.74835275E-03, ] pressure_GPa: 1.6803E+02 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H] - [ 6.8893E-01, 2.2256E-01, 2.2256E-01, H] cartesian_forces: # hartree/bohr - [ 3.07439503E-06, -1.38262183E-03, -1.38262183E-03, ] - [ -3.07439503E-06, 1.38262183E-03, 1.38262183E-03, ] force_length_stats: {min: 1.95532495E-03, max: 1.95532495E-03, mean: 1.95532495E-03, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.40668649 2 2.00000 2.45782822 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.06679158587043E+00 6.67668652850467E-01 6.67668652850467E-01 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 6.88930528623475E-01 2.22556217616822E-01 2.22556217616822E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.38262E-03 1.12891E-03 (free atoms) 3.07439502518099E-06 -1.38262182527239E-03 -1.38262182527239E-03 -3.07439502518099E-06 1.38262182527239E-03 1.38262182527239E-03 Gradient of E wrt nuclear positions in reduced coordinates (gred) -9.22318507554298E-06 4.14786547581716E-03 4.14786547581716E-03 9.22318507554298E-06 -4.14786547581716E-03 -4.14786547581716E-03 Total energy (etotal) [Ha]= -1.06134344722812E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-2.66795E-03 Relative =-2.51691E-03 --- Iteration: ( 4/20) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 2, timimage: 1, image: 5, itime: 4, icycle: 1, } solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, } tolerances: {toldff: 2.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.0613483592713 -1.061E+00 1.202E-11 5.266E-04 1.068E-03 1.065E-03 ETOT 2 -1.0613483756372 -1.637E-08 1.613E-15 3.695E-07 1.011E-04 9.715E-04 ETOT 3 -1.0613483757032 -6.598E-11 5.070E-13 4.394E-09 3.436E-06 9.683E-04 ETOT 4 -1.0613483757045 -1.271E-12 8.793E-15 1.108E-11 2.616E-07 9.681E-04 ETOT 5 -1.0613483757045 -5.107E-15 4.264E-17 4.248E-14 8.774E-09 9.681E-04 At SCF step 5, forces are converged : for the second time, max diff in force= 8.774E-09 < toldff= 2.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.60005261E-03 sigma(3 2)= -8.57420330E-05 sigma(2 2)= -5.73389394E-03 sigma(3 1)= 9.73729782E-05 sigma(3 3)= -5.73389394E-03 sigma(2 1)= 9.73729782E-05 --- !ResultsGS iteration_state: {dtset: 2, timimage: 1, image: 5, itime: 4, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 3.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 3.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 3.0000000, ] lattice_lengths: [ 3.00000, 3.00000, 3.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 2.7000000E+01 convergence: {deltae: -5.107E-15, res2: 4.248E-14, residm: 4.264E-17, diffor: 8.774E-09, } etotal : -1.06134838E+00 entropy : 0.00000000E+00 fermie : 2.59643155E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -5.60005261E-03, 9.73729782E-05, 9.73729782E-05, ] - [ 9.73729782E-05, -5.73389394E-03, -8.57420330E-05, ] - [ 9.73729782E-05, -8.57420330E-05, -5.73389394E-03, ] pressure_GPa: 1.6738E+02 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H] - [ 6.8823E-01, 2.2355E-01, 2.2355E-01, H] cartesian_forces: # hartree/bohr - [ -9.68069148E-04, -6.23303454E-04, -6.23303454E-04, ] - [ 9.68069148E-04, 6.23303454E-04, 6.23303454E-04, ] force_length_stats: {min: 1.30926402E-03, max: 1.30926402E-03, mean: 1.30926402E-03, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.40661583 2 2.00000 2.45830774 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.06468241004258E+00 6.70639975233281E-01 6.70639975233281E-01 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 6.88227470014193E-01 2.23546658411094E-01 2.23546658411094E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 9.68069E-04 7.55904E-04 (free atoms) -9.68069147984989E-04 -6.23303453751608E-04 -6.23303453751608E-04 9.68069147984989E-04 6.23303453751608E-04 6.23303453751608E-04 Gradient of E wrt nuclear positions in reduced coordinates (gred) 2.90420744395497E-03 1.86991036125483E-03 1.86991036125483E-03 -2.90420744395497E-03 -1.86991036125483E-03 -1.86991036125483E-03 Total energy (etotal) [Ha]= -1.06134837570450E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-4.92848E-06 Relative =-4.64361E-06 --- Iteration: ( 5/20) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 2, timimage: 1, image: 5, itime: 5, icycle: 1, } solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, } tolerances: {toldff: 2.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.0613509958144 -1.061E+00 2.738E-12 1.495E-04 2.495E-04 1.197E-03 ETOT 2 -1.0613510015834 -5.769E-09 2.065E-15 1.412E-07 5.003E-05 1.203E-03 ETOT 3 -1.0613510016110 -2.757E-11 1.846E-13 1.819E-09 1.555E-06 1.203E-03 ETOT 4 -1.0613510016115 -5.167E-13 3.225E-15 3.367E-12 1.054E-07 1.203E-03 At SCF step 4, forces are converged : for the second time, max diff in force= 1.054E-07 < toldff= 2.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.59151943E-03 sigma(3 2)= -8.16087159E-05 sigma(2 2)= -5.72972387E-03 sigma(3 1)= 9.19454418E-05 sigma(3 3)= -5.72972387E-03 sigma(2 1)= 9.19454418E-05 --- !ResultsGS iteration_state: {dtset: 2, timimage: 1, image: 5, itime: 5, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 3.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 3.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 3.0000000, ] lattice_lengths: [ 3.00000, 3.00000, 3.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 2.7000000E+01 convergence: {deltae: -5.167E-13, res2: 3.367E-12, residm: 3.225E-15, diffor: 1.054E-07, } etotal : -1.06135100E+00 entropy : 0.00000000E+00 fermie : 2.59934773E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -5.59151943E-03, 9.19454418E-05, 9.19454418E-05, ] - [ 9.19454418E-05, -5.72972387E-03, -8.16087159E-05, ] - [ 9.19454418E-05, -8.16087159E-05, -5.72972387E-03, ] pressure_GPa: 1.6722E+02 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H] - [ 6.8850E-01, 2.2409E-01, 2.2409E-01, H] cartesian_forces: # hartree/bohr - [ -1.20279622E-03, -4.25484471E-04, -4.25484471E-04, ] - [ 1.20279622E-03, 4.25484471E-04, 4.25484471E-04, ] force_length_stats: {min: 1.34491369E-03, max: 1.34491369E-03, mean: 1.34491369E-03, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.40646468 2 2.00000 2.45866007 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.06551322701799E+00 6.72283817121359E-01 6.72283817121359E-01 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 6.88504409005996E-01 2.24094605707120E-01 2.24094605707120E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.20280E-03 7.76486E-04 (free atoms) -1.20279622297866E-03 -4.25484471464455E-04 -4.25484471464455E-04 1.20279622297866E-03 4.25484471464455E-04 4.25484471464455E-04 Gradient of E wrt nuclear positions in reduced coordinates (gred) 3.60838866893599E-03 1.27645341439336E-03 1.27645341439336E-03 -3.60838866893599E-03 -1.27645341439336E-03 -1.27645341439336E-03 Total energy (etotal) [Ha]= -1.06135100161150E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-2.62591E-06 Relative =-2.47412E-06 --- Iteration: ( 6/20) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 2, timimage: 1, image: 5, itime: 6, icycle: 1, } solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, } tolerances: {toldff: 2.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.0613700011125 -1.061E+00 2.465E-10 1.206E-02 1.438E-03 2.050E-03 ETOT 2 -1.0613705466776 -5.456E-07 2.562E-13 1.163E-05 4.005E-04 2.281E-03 ETOT 3 -1.0613705490200 -2.342E-09 1.623E-11 1.504E-07 1.208E-05 2.286E-03 ETOT 4 -1.0613705490635 -4.355E-11 2.802E-13 3.114E-10 8.136E-07 2.285E-03 ETOT 5 -1.0613705490637 -1.397E-13 7.883E-16 9.648E-13 5.641E-08 2.285E-03 At SCF step 5, forces are converged : for the second time, max diff in force= 5.641E-08 < toldff= 2.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.55577921E-03 sigma(3 2)= -6.12312966E-05 sigma(2 2)= -5.70504984E-03 sigma(3 1)= 6.57931711E-05 sigma(3 3)= -5.70504984E-03 sigma(2 1)= 6.57931711E-05 --- !ResultsGS iteration_state: {dtset: 2, timimage: 1, image: 5, itime: 6, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 3.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 3.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 3.0000000, ] lattice_lengths: [ 3.00000, 3.00000, 3.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 2.7000000E+01 convergence: {deltae: -1.397E-13, res2: 9.648E-13, residm: 7.883E-16, diffor: 5.641E-08, } etotal : -1.06137055E+00 entropy : 0.00000000E+00 fermie : 2.61464940E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -5.55577921E-03, 6.57931711E-05, 6.57931711E-05, ] - [ 6.57931711E-05, -5.70504984E-03, -6.12312966E-05, ] - [ 6.57931711E-05, -6.12312966E-05, -5.70504984E-03, ] pressure_GPa: 1.6638E+02 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H] - [ 6.9267E-01, 2.2857E-01, 2.2857E-01, H] cartesian_forces: # hartree/bohr - [ -2.28523981E-03, 5.98818519E-04, 5.98818519E-04, ] - [ 2.28523981E-03, -5.98818519E-04, -5.98818519E-04, ] force_length_stats: {min: 2.43710653E-03, max: 2.43710653E-03, mean: 2.43710653E-03, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.40498480 2 2.00000 2.45208364 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.07799793138518E+00 6.85717822091070E-01 6.85717822091070E-01 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 6.92665977128395E-01 2.28572607363690E-01 2.28572607363690E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.28524E-03 1.40706E-03 (free atoms) -2.28523981153992E-03 5.98818518972869E-04 5.98818518972869E-04 2.28523981153992E-03 -5.98818518972869E-04 -5.98818518972869E-04 Gradient of E wrt nuclear positions in reduced coordinates (gred) 6.85571943461976E-03 -1.79645555691861E-03 -1.79645555691861E-03 -6.85571943461976E-03 1.79645555691861E-03 1.79645555691861E-03 Total energy (etotal) [Ha]= -1.06137054906367E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-1.95475E-05 Relative =-1.84173E-05 --- Iteration: ( 7/20) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 2, timimage: 1, image: 5, itime: 7, icycle: 1, } solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, } tolerances: {toldff: 2.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.0613935771876 -1.061E+00 5.827E-10 2.593E-02 1.280E-03 2.323E-03 ETOT 2 -1.0613948199462 -1.243E-06 7.710E-13 2.477E-05 5.313E-04 2.855E-03 ETOT 3 -1.0613948250452 -5.099E-09 4.038E-11 3.161E-07 1.474E-05 2.868E-03 ETOT 4 -1.0613948251375 -9.232E-11 5.981E-13 7.199E-10 9.895E-07 2.868E-03 ETOT 5 -1.0613948251378 -3.257E-13 1.618E-15 2.147E-12 8.259E-08 2.868E-03 At SCF step 5, forces are converged : for the second time, max diff in force= 8.259E-08 < toldff= 2.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.54460259E-03 sigma(3 2)= -4.74658220E-05 sigma(2 2)= -5.68126581E-03 sigma(3 1)= 4.92609668E-05 sigma(3 3)= -5.68126581E-03 sigma(2 1)= 4.92609668E-05 --- !ResultsGS iteration_state: {dtset: 2, timimage: 1, image: 5, itime: 7, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 3.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 3.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 3.0000000, ] lattice_lengths: [ 3.00000, 3.00000, 3.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 2.7000000E+01 convergence: {deltae: -3.257E-13, res2: 2.147E-12, residm: 1.618E-15, diffor: 8.259E-08, } etotal : -1.06139483E+00 entropy : 0.00000000E+00 fermie : 2.62591629E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -5.54460259E-03, 4.92609668E-05, 4.92609668E-05, ] - [ 4.92609668E-05, -5.68126581E-03, -4.74658220E-05, ] - [ 4.92609668E-05, -4.74658220E-05, -5.68126581E-03, ] pressure_GPa: 1.6581E+02 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H] - [ 7.0027E-01, 2.3446E-01, 2.3446E-01, H] cartesian_forces: # hartree/bohr - [ -2.86808021E-03, 1.36360651E-03, 1.36360651E-03, ] - [ 2.86808021E-03, -1.36360651E-03, -1.36360651E-03, ] force_length_stats: {min: 3.45611480E-03, max: 3.45611480E-03, mean: 3.45611480E-03, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.40299573 2 2.00000 2.44841922 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.10081399725150E+00 7.03388911142185E-01 7.03388911142185E-01 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 7.00271332417166E-01 2.34462970380728E-01 2.34462970380728E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.86808E-03 1.99539E-03 (free atoms) -2.86808020522487E-03 1.36360651256451E-03 1.36360651256451E-03 2.86808020522487E-03 -1.36360651256451E-03 -1.36360651256451E-03 Gradient of E wrt nuclear positions in reduced coordinates (gred) 8.60424061567461E-03 -4.09081953769352E-03 -4.09081953769352E-03 -8.60424061567461E-03 4.09081953769352E-03 4.09081953769352E-03 Total energy (etotal) [Ha]= -1.06139482513780E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-2.42761E-05 Relative =-2.28721E-05 --- Iteration: ( 8/20) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 2, timimage: 1, image: 5, itime: 8, icycle: 1, } solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, } tolerances: {toldff: 2.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.0614286872499 -1.061E+00 8.597E-10 6.237E-02 1.126E-03 2.489E-03 ETOT 2 -1.0614317032262 -3.016E-06 2.179E-12 6.062E-05 1.026E-03 2.775E-03 ETOT 3 -1.0614317157015 -1.248E-08 1.102E-10 7.437E-07 2.791E-05 2.803E-03 ETOT 4 -1.0614317159182 -2.168E-10 1.371E-12 1.851E-09 1.263E-06 2.803E-03 ETOT 5 -1.0614317159191 -8.158E-13 4.335E-15 5.344E-12 1.214E-07 2.803E-03 At SCF step 5, forces are converged : for the second time, max diff in force= 1.214E-07 < toldff= 2.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.56625600E-03 sigma(3 2)= -4.29539809E-05 sigma(2 2)= -5.65792653E-03 sigma(3 1)= 4.45930870E-05 sigma(3 3)= -5.65792653E-03 sigma(2 1)= 4.45930870E-05 --- !ResultsGS iteration_state: {dtset: 2, timimage: 1, image: 5, itime: 8, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 3.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 3.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 3.0000000, ] lattice_lengths: [ 3.00000, 3.00000, 3.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 2.7000000E+01 convergence: {deltae: -8.158E-13, res2: 5.344E-12, residm: 4.335E-15, diffor: 1.214E-07, } etotal : -1.06143172E+00 entropy : 0.00000000E+00 fermie : 2.63168488E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -5.56625600E-03, 4.45930870E-05, 4.45930870E-05, ] - [ 4.45930870E-05, -5.65792653E-03, -4.29539809E-05, ] - [ 4.45930870E-05, -4.29539809E-05, -5.65792653E-03, ] pressure_GPa: 1.6556E+02 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H] - [ 7.1415E-01, 2.4300E-01, 2.4300E-01, H] cartesian_forces: # hartree/bohr - [ -2.80283004E-03, 1.80857241E-03, 1.80857241E-03, ] - [ 2.80283004E-03, -1.80857241E-03, -1.80857241E-03, ] force_length_stats: {min: 3.79443336E-03, max: 3.79443336E-03, mean: 3.79443336E-03, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.40056085 2 2.00000 2.43263316 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.14244812649251E+00 7.29005199349817E-01 7.29005199349817E-01 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 7.14149375497503E-01 2.43001733116606E-01 2.43001733116606E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.80283E-03 2.19072E-03 (free atoms) -2.80283004123411E-03 1.80857240772940E-03 1.80857240772940E-03 2.80283004123411E-03 -1.80857240772940E-03 -1.80857240772940E-03 Gradient of E wrt nuclear positions in reduced coordinates (gred) 8.40849012370233E-03 -5.42571722318821E-03 -5.42571722318821E-03 -8.40849012370233E-03 5.42571722318821E-03 5.42571722318821E-03 Total energy (etotal) [Ha]= -1.06143171591906E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-3.68908E-05 Relative =-3.47563E-05 --- Iteration: ( 9/20) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 2, timimage: 1, image: 5, itime: 9, icycle: 1, } solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, } tolerances: {toldff: 2.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.0614645518900 -1.061E+00 9.797E-10 6.240E-02 2.312E-03 1.887E-03 ETOT 2 -1.0614677141388 -3.162E-06 2.689E-12 6.113E-05 1.211E-03 1.702E-03 ETOT 3 -1.0614677268053 -1.267E-08 1.186E-10 7.354E-07 3.478E-05 1.737E-03 ETOT 4 -1.0614677270193 -2.140E-10 1.324E-12 1.939E-09 9.247E-07 1.737E-03 ETOT 5 -1.0614677270202 -8.613E-13 4.142E-15 5.656E-12 1.121E-07 1.737E-03 At SCF step 5, forces are converged : for the second time, max diff in force= 1.121E-07 < toldff= 2.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.61955304E-03 sigma(3 2)= -6.08277128E-05 sigma(2 2)= -5.65677368E-03 sigma(3 1)= 6.31976768E-05 sigma(3 3)= -5.65677368E-03 sigma(2 1)= 6.31976768E-05 --- !ResultsGS iteration_state: {dtset: 2, timimage: 1, image: 5, itime: 9, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 3.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 3.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 3.0000000, ] lattice_lengths: [ 3.00000, 3.00000, 3.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 2.7000000E+01 convergence: {deltae: -8.613E-13, res2: 5.656E-12, residm: 4.142E-15, diffor: 1.121E-07, } etotal : -1.06146773E+00 entropy : 0.00000000E+00 fermie : 2.62385024E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -5.61955304E-03, 6.31976768E-05, 6.31976768E-05, ] - [ 6.31976768E-05, -5.65677368E-03, -6.08277128E-05, ] - [ 6.31976768E-05, -6.08277128E-05, -5.65677368E-03, ] pressure_GPa: 1.6606E+02 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H] - [ 7.2986E-01, 2.5047E-01, 2.5047E-01, H] cartesian_forces: # hartree/bohr - [ -1.73738658E-03, 1.33347856E-03, 1.33347856E-03, ] - [ 1.73738658E-03, -1.33347856E-03, -1.33347856E-03, ] force_length_stats: {min: 2.56414552E-03, max: 2.56414552E-03, mean: 2.56414552E-03, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.39919485 2 2.00000 2.42205503 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.18958555843474E+00 7.51405608191928E-01 7.51405608191928E-01 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 7.29861852811579E-01 2.50468536063976E-01 2.50468536063976E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.73739E-03 1.48041E-03 (free atoms) -1.73738658018141E-03 1.33347856078875E-03 1.33347856078875E-03 1.73738658018141E-03 -1.33347856078875E-03 -1.33347856078875E-03 Gradient of E wrt nuclear positions in reduced coordinates (gred) 5.21215974054423E-03 -4.00043568236626E-03 -4.00043568236626E-03 -5.21215974054423E-03 4.00043568236626E-03 4.00043568236626E-03 Total energy (etotal) [Ha]= -1.06146772702015E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-3.60111E-05 Relative =-3.39263E-05 --- Iteration: (10/20) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 2, timimage: 1, image: 5, itime: 10, icycle: 1, } solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, } tolerances: {toldff: 2.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.0614811602305 -1.061E+00 6.620E-10 4.655E-02 2.574E-03 8.365E-04 ETOT 2 -1.0614834740090 -2.314E-06 2.184E-12 4.303E-05 1.144E-03 3.452E-04 ETOT 3 -1.0614834828921 -8.883E-09 8.612E-11 5.052E-07 3.399E-05 3.417E-04 ETOT 4 -1.0614834830385 -1.464E-10 8.894E-13 1.398E-09 1.075E-06 3.428E-04 ETOT 5 -1.0614834830391 -6.084E-13 2.812E-15 4.240E-12 8.203E-08 3.427E-04 At SCF step 5, forces are converged : for the second time, max diff in force= 8.203E-08 < toldff= 2.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.67309998E-03 sigma(3 2)= -9.12952402E-05 sigma(2 2)= -5.67369331E-03 sigma(3 1)= 9.13875097E-05 sigma(3 3)= -5.67369331E-03 sigma(2 1)= 9.13875097E-05 --- !ResultsGS iteration_state: {dtset: 2, timimage: 1, image: 5, itime: 10, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 3.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 3.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 3.0000000, ] lattice_lengths: [ 3.00000, 3.00000, 3.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 2.7000000E+01 convergence: {deltae: -6.084E-13, res2: 4.240E-12, residm: 2.812E-15, diffor: 8.203E-08, } etotal : -1.06148348E+00 entropy : 0.00000000E+00 fermie : 2.60939451E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -5.67309998E-03, 9.13875097E-05, 9.13875097E-05, ] - [ 9.13875097E-05, -5.67369331E-03, -9.12952402E-05, ] - [ 9.13875097E-05, -9.12952402E-05, -5.67369331E-03, ] pressure_GPa: 1.6692E+02 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H] - [ 7.4376E-01, 2.5585E-01, 2.5585E-01, H] cartesian_forces: # hartree/bohr - [ -3.42690389E-04, 3.36266885E-04, 3.36266885E-04, ] - [ 3.42690389E-04, -3.36266885E-04, -3.36266885E-04, ] force_length_stats: {min: 5.86163407E-04, max: 5.86163407E-04, mean: 5.86163407E-04, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.39890147 2 2.00000 2.42036402 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.23128645357265E+00 7.67544768264246E-01 7.67544768264246E-01 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 7.43762151190882E-01 2.55848256088082E-01 2.55848256088082E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.42690E-04 3.38422E-04 (free atoms) -3.42690389255543E-04 3.36266885267456E-04 3.36266885267456E-04 3.42690389255543E-04 -3.36266885267456E-04 -3.36266885267456E-04 Gradient of E wrt nuclear positions in reduced coordinates (gred) 1.02807116776663E-03 -1.00880065580237E-03 -1.00880065580237E-03 -1.02807116776663E-03 1.00880065580237E-03 1.00880065580237E-03 Total energy (etotal) [Ha]= -1.06148348303909E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-1.57560E-05 Relative =-1.48435E-05 --- Iteration: (11/20) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 2, timimage: 1, image: 5, itime: 11, icycle: 1, } solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, } tolerances: {toldff: 2.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.0614839967138 -1.061E+00 2.783E-12 1.282E-04 4.288E-04 8.614E-05 ETOT 2 -1.0614840057300 -9.016E-09 1.503E-14 1.172E-07 8.183E-05 5.617E-06 ETOT 3 -1.0614840057545 -2.454E-11 2.214E-13 1.097E-09 2.972E-06 6.309E-06 ETOT 4 -1.0614840057548 -3.249E-13 2.397E-15 3.825E-12 1.491E-07 6.334E-06 ETOT 5 -1.0614840057548 -1.776E-15 1.348E-17 1.581E-14 4.499E-10 6.335E-06 At SCF step 5, forces are converged : for the second time, max diff in force= 4.499E-10 < toldff= 2.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.68257482E-03 sigma(3 2)= -9.98868123E-05 sigma(2 2)= -5.68187966E-03 sigma(3 1)= 9.97564893E-05 sigma(3 3)= -5.68187966E-03 sigma(2 1)= 9.97564893E-05 --- !ResultsGS iteration_state: {dtset: 2, timimage: 1, image: 5, itime: 11, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 3.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 3.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 3.0000000, ] lattice_lengths: [ 3.00000, 3.00000, 3.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 2.7000000E+01 convergence: {deltae: -1.776E-15, res2: 1.581E-14, residm: 1.348E-17, diffor: 4.499E-10, } etotal : -1.06148401E+00 entropy : 0.00000000E+00 fermie : 2.60509726E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -5.68257482E-03, 9.97564893E-05, 9.97564893E-05, ] - [ 9.97564893E-05, -5.68187966E-03, -9.98868123E-05, ] - [ 9.97564893E-05, -9.98868123E-05, -5.68187966E-03, ] pressure_GPa: 1.6717E+02 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H] - [ 7.4469E-01, 2.5580E-01, 2.5580E-01, H] cartesian_forces: # hartree/bohr - [ 1.18627806E-06, 6.33477007E-06, 6.33477007E-06, ] - [ -1.18627806E-06, -6.33477007E-06, -6.33477007E-06, ] force_length_stats: {min: 9.03691758E-06, max: 9.03691758E-06, mean: 9.03691758E-06, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.39892052 2 2.00000 2.41558278 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.23406276717868E+00 7.67404167777279E-01 7.67404167777279E-01 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 7.44687589059558E-01 2.55801389259093E-01 2.55801389259093E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 6.33477E-06 5.21747E-06 (free atoms) 1.18627805535914E-06 6.33477007401931E-06 6.33477007401931E-06 -1.18627805535914E-06 -6.33477007401931E-06 -6.33477007401931E-06 Gradient of E wrt nuclear positions in reduced coordinates (gred) -3.55883416607742E-06 -1.90043102220579E-05 -1.90043102220579E-05 3.55883416607742E-06 1.90043102220579E-05 1.90043102220579E-05 Total energy (etotal) [Ha]= -1.06148400575482E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-5.22716E-07 Relative =-4.92439E-07 At Broyd/MD step 11, gradients are converged : max grad (force/stress) = 6.3348E-06 < tolmxf= 2.0000E-05 ha/bohr (free atoms) ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 55.834E-19; max= 13.480E-18 reduced coordinates (array xred) for 2 atoms 0.000000000000 0.000000000000 0.000000000000 0.744687589060 0.255801389259 0.255801389259 rms dE/dt= 1.5652E-05; max dE/dt= 1.9004E-05; dE/dt below (all hartree) 1 -0.000003559531 -0.000019004165 -0.000019004165 2 0.000003558137 0.000019004456 0.000019004456 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 2 1.18221509895046 0.40609279536471 0.40609279536471 cartesian forces (hartree/bohr) at end: 1 0.00000118627806 0.00000633477007 0.00000633477007 2 -0.00000118627806 -0.00000633477007 -0.00000633477007 frms,max,avg= 5.2174668E-06 6.3347701E-06 2.323E-10 -4.854E-11 -4.854E-11 h/b cartesian forces (eV/Angstrom) at end: 1 0.00006100086513 0.00032574694705 0.00032574694705 2 -0.00006100086513 -0.00032574694705 -0.00032574694705 frms,max,avg= 2.6829291E-04 3.2574695E-04 1.195E-08 -2.496E-09 -2.496E-09 e/A length scales= 3.000000000000 3.000000000000 3.000000000000 bohr = 1.587531625770 1.587531625770 1.587531625770 angstroms Fermi (or HOMO) energy (hartree) = 0.26051 Average Vxc (hartree)= -0.44952 Eigenvalues (hartree) for nkpt= 20 k points: kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord) -0.44565 prteigrs : prtvol=0 or 1, do not print more k-points. --- !EnergyTerms iteration_state : {dtset: 2, timimage: 1, image: 5, itime: 11, icycle: 1, } comment : Components of total free energy in Hartree kinetic : 1.39868973248723E+00 hartree : 1.05640198288869E-01 xc : -7.93849516609147E-01 Ewald energy : -1.02549785459687E+00 psp_core : 6.22030071870939E-03 local_psp : -7.52686866043617E-01 non_local_psp : 0.00000000000000E+00 total_energy : -1.06148400575482E+00 total_energy_eV : -2.88844487418449E+01 band_energy : -1.80520891661529E-01 ... rms coord change= 4.0037E-02 atom, delta coord (reduced): 1 0.000000000000 0.000000000000 0.000000000000 2 0.098069789060 0.000164389259 0.000164389259 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.68257482E-03 sigma(3 2)= -9.98868123E-05 sigma(2 2)= -5.68187966E-03 sigma(3 1)= 9.97564893E-05 sigma(3 3)= -5.68187966E-03 sigma(2 1)= 9.97564893E-05 -Cartesian components of stress tensor (GPa) [Pressure= 1.6717E+02 GPa] - sigma(1 1)= -1.67187095E+02 sigma(3 2)= -2.93877098E+00 - sigma(2 2)= -1.67166643E+02 sigma(3 1)= 2.93493675E+00 - sigma(3 3)= -1.67166643E+02 sigma(2 1)= 2.93493675E+00 -------------------------------------------------------------------------------- IMAGE COPY - CELL # 6/ 6 -------------------------------------------------------------------------------- Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000 R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000 R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333 Unit cell volume ucvol= 2.7000000E+01 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12 ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429 getcut : COMMENT - Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2 is sufficient for exact treatment of convolution. Such a large boxcut is a waste : you could raise ecut e.g. ecut= 19.739209 Hartrees makes boxcut=2 -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598 ================================================================================ === [ionmov= 3] Broyden-Fletcher-Goldfard-Shanno method (forces,Tot energy) ================================================================================ --- Iteration: ( 1/20) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 2, timimage: 1, image: 6, itime: 1, icycle: 1, } solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, } tolerances: {toldff: 2.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.0597991460615 -1.060E+00 6.426E-07 1.855E+00 4.101E-03 4.101E-03 ETOT 2 -1.0614822684105 -1.683E-03 4.425E-10 7.343E-03 3.987E-03 1.146E-04 ETOT 3 -1.0614839800225 -1.712E-06 3.214E-09 1.029E-04 8.438E-05 3.023E-05 ETOT 4 -1.0614840094681 -2.945E-08 1.402E-10 2.041E-08 2.719E-05 3.034E-06 ETOT 5 -1.0614840094725 -4.397E-12 1.468E-14 6.193E-12 6.643E-07 2.370E-06 ETOT 6 -1.0614840094725 2.220E-15 8.010E-18 6.166E-15 6.970E-09 2.363E-06 At SCF step 6, forces are converged : for the second time, max diff in force= 6.970E-09 < toldff= 2.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.68214884E-03 sigma(3 2)= -9.98371229E-05 sigma(2 2)= -5.68214884E-03 sigma(3 1)= 9.98371230E-05 sigma(3 3)= -5.68214884E-03 sigma(2 1)= 9.98371230E-05 --- !ResultsGS iteration_state: {dtset: 2, timimage: 1, image: 6, itime: 1, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 3.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 3.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 3.0000000, ] lattice_lengths: [ 3.00000, 3.00000, 3.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 2.7000000E+01 convergence: {deltae: 2.220E-15, res2: 6.166E-15, residm: 8.010E-18, diffor: 6.970E-09, } etotal : -1.06148401E+00 entropy : 0.00000000E+00 fermie : 2.60507877E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -5.68214884E-03, 9.98371230E-05, 9.98371230E-05, ] - [ 9.98371230E-05, -5.68214884E-03, -9.98371229E-05, ] - [ 9.98371230E-05, -9.98371229E-05, -5.68214884E-03, ] pressure_GPa: 1.6717E+02 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H] - [ 7.4436E-01, 2.5564E-01, 2.5564E-01, H] cartesian_forces: # hartree/bohr - [ -2.36279599E-06, 2.36279836E-06, 2.36279836E-06, ] - [ 2.36279599E-06, -2.36279836E-06, -2.36279836E-06, ] force_length_stats: {min: 4.09248544E-06, max: 4.09248544E-06, mean: 4.09248544E-06, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.39892037 2 2.00000 2.41558242 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.23308900000000E+00 7.66911000000000E-01 7.66911000000000E-01 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 7.44363000000000E-01 2.55637000000000E-01 2.55637000000000E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.36280E-06 2.36280E-06 (free atoms) -2.36279598752157E-06 2.36279835822594E-06 2.36279835822594E-06 2.36279598752157E-06 -2.36279835822594E-06 -2.36279835822594E-06 Gradient of E wrt nuclear positions in reduced coordinates (gred) 7.08838796256471E-06 -7.08839507467782E-06 -7.08839507467782E-06 -7.08838796256471E-06 7.08839507467782E-06 7.08839507467782E-06 Total energy (etotal) [Ha]= -1.06148400947252E+00 At Broyd/MD step 1, gradients are converged : max grad (force/stress) = 2.3628E-06 < tolmxf= 2.0000E-05 ha/bohr (free atoms) ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 29.966E-19; max= 80.105E-19 reduced coordinates (array xred) for 2 atoms 0.000000000000 0.000000000000 0.000000000000 0.744363000000 0.255637000000 0.255637000000 rms dE/dt= 7.0884E-06; max dE/dt= 7.0884E-06; dE/dt below (all hartree) 1 0.000007088409 -0.000007088418 -0.000007088418 2 -0.000007088367 0.000007088373 0.000007088373 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 2 1.18169980355303 0.40583182221697 0.40583182221697 cartesian forces (hartree/bohr) at end: 1 -0.00000236279599 0.00000236279836 0.00000236279836 2 0.00000236279599 -0.00000236279836 -0.00000236279836 frms,max,avg= 2.3627976E-06 2.3627984E-06 -6.946E-12 7.505E-12 7.505E-12 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00012149984458 0.00012149996649 0.00012149996649 2 0.00012149984458 -0.00012149996649 -0.00012149996649 frms,max,avg= 1.2149993E-04 1.2149997E-04 -3.572E-10 3.859E-10 3.859E-10 e/A length scales= 3.000000000000 3.000000000000 3.000000000000 bohr = 1.587531625770 1.587531625770 1.587531625770 angstroms Fermi (or HOMO) energy (hartree) = 0.26051 Average Vxc (hartree)= -0.44952 Eigenvalues (hartree) for nkpt= 20 k points: kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord) -0.44565 prteigrs : prtvol=0 or 1, do not print more k-points. --- !EnergyTerms iteration_state : {dtset: 2, timimage: 1, image: 6, itime: 1, icycle: 1, } comment : Components of total free energy in Hartree kinetic : 1.39869327659640E+00 hartree : 1.05641568135704E-01 xc : -7.93850350853779E-01 Ewald energy : -1.02549460571959E+00 psp_core : 6.22030071870939E-03 local_psp : -7.52694198349960E-01 non_local_psp : 0.00000000000000E+00 total_energy : -1.06148400947252E+00 total_energy_eV : -2.88844488430087E+01 band_energy : -1.80523037240384E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.68214884E-03 sigma(3 2)= -9.98371229E-05 sigma(2 2)= -5.68214884E-03 sigma(3 1)= 9.98371230E-05 sigma(3 3)= -5.68214884E-03 sigma(2 1)= 9.98371230E-05 -Cartesian components of stress tensor (GPa) [Pressure= 1.6717E+02 GPa] - sigma(1 1)= -1.67174562E+02 sigma(3 2)= -2.93730907E+00 - sigma(2 2)= -1.67174562E+02 sigma(3 1)= 2.93730908E+00 - sigma(3 3)= -1.67174562E+02 sigma(2 1)= 2.93730908E+00 ================================================================================ == DATASET 3 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 3, } dimensions: {natom: 2, nkpt: 20, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 78, } cutoff_energies: {ecut: 15.0, pawecutdg: -1.0, } electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 3, optcell: 0, iscf: 7, paral_kgb: 0, } ... Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) ================================================================================ IMAGE COPY FOR 1 TIME STEP ================================================================================ -------------------------------------------------------------------------------- IMAGE COPY - CELL # 1/ 6 -------------------------------------------------------------------------------- Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000 R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000 R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333 Unit cell volume ucvol= 2.7000000E+01 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12 ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429 getcut : COMMENT - Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2 is sufficient for exact treatment of convolution. Such a large boxcut is a waste : you could raise ecut e.g. ecut= 19.739209 Hartrees makes boxcut=2 -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598 ================================================================================ === [ionmov= 3] Broyden-Fletcher-Goldfard-Shanno method (forces,Tot energy) ================================================================================ --- Iteration: ( 1/20) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 3, timimage: 1, image: 1, itime: 1, icycle: 1, } solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, } tolerances: {toldff: 2.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.0597986410181 -1.060E+00 8.238E-07 1.855E+00 4.103E-03 4.103E-03 ETOT 2 -1.0614822690807 -1.684E-03 4.427E-10 7.343E-03 3.988E-03 1.145E-04 ETOT 3 -1.0614839800090 -1.711E-06 3.218E-09 1.030E-04 8.429E-05 3.022E-05 ETOT 4 -1.0614840094681 -2.946E-08 1.402E-10 2.040E-08 2.719E-05 3.035E-06 ETOT 5 -1.0614840094725 -4.392E-12 1.464E-14 6.182E-12 6.648E-07 2.370E-06 ETOT 6 -1.0614840094725 -2.220E-15 7.939E-18 6.132E-15 6.945E-09 2.363E-06 At SCF step 6, forces are converged : for the second time, max diff in force= 6.945E-09 < toldff= 2.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.68214884E-03 sigma(3 2)= -9.98371227E-05 sigma(2 2)= -5.68214884E-03 sigma(3 1)= -9.98371228E-05 sigma(3 3)= -5.68214884E-03 sigma(2 1)= -9.98371228E-05 --- !ResultsGS iteration_state: {dtset: 3, timimage: 1, image: 1, itime: 1, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 3.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 3.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 3.0000000, ] lattice_lengths: [ 3.00000, 3.00000, 3.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 2.7000000E+01 convergence: {deltae: -2.220E-15, res2: 6.132E-15, residm: 7.939E-18, diffor: 6.945E-09, } etotal : -1.06148401E+00 entropy : 0.00000000E+00 fermie : 2.60507877E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -5.68214884E-03, -9.98371228E-05, -9.98371228E-05, ] - [ -9.98371228E-05, -5.68214884E-03, -9.98371227E-05, ] - [ -9.98371228E-05, -9.98371227E-05, -5.68214884E-03, ] pressure_GPa: 1.6717E+02 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H] - [ 2.5564E-01, 2.5564E-01, 2.5564E-01, H] cartesian_forces: # hartree/bohr - [ 2.36279750E-06, 2.36279995E-06, 2.36279995E-06, ] - [ 0.00000000E+00, -2.36279995E-06, -2.36279995E-06, ] force_length_stats: {min: 3.34150373E-06, max: 4.09248814E-06, mean: 3.71699593E-06, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.39892037 2 2.00000 2.41558242 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 7.66911000000000E-01 7.66911000000000E-01 7.66911000000000E-01 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.55637000000000E-01 2.55637000000000E-01 2.55637000000000E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.36280E-06 1.92922E-06 (free atoms) 2.36279749587211E-06 2.36279994549306E-06 2.36279994549306E-06 0.00000000000000E+00 -2.36279994549306E-06 -2.36279994549306E-06 Gradient of E wrt nuclear positions in reduced coordinates (gred) -7.08839248761634E-06 -7.08839983647918E-06 -7.08839983647918E-06 -0.00000000000000E+00 7.08839983647918E-06 7.08839983647918E-06 Total energy (etotal) [Ha]= -1.06148400947253E+00 At Broyd/MD step 1, gradients are converged : max grad (force/stress) = 2.3628E-06 < tolmxf= 2.0000E-05 ha/bohr (free atoms) ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 29.520E-19; max= 79.386E-19 reduced coordinates (array xred) for 2 atoms 0.000000000000 0.000000000000 0.000000000000 0.255637000000 0.255637000000 0.255637000000 rms dE/dt= 6.4708E-06; max dE/dt= 7.0884E-06; dE/dt below (all hartree) 1 -0.000007088392 -0.000007088400 -0.000007088400 2 -0.000000000000 0.000007088400 0.000007088400 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 2 0.40583182221697 0.40583182221697 0.40583182221697 cartesian forces (hartree/bohr) at end: 1 0.00000118139875 0.00000236279995 0.00000236279995 2 -0.00000118139875 -0.00000236279995 -0.00000236279995 frms,max,avg= 2.0462445E-06 2.3627999E-06 1.181E-06 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 0.00006074996107 0.00012150004811 0.00012150004811 2 -0.00006074996107 -0.00012150004811 -0.00012150004811 frms,max,avg= 1.0522212E-04 1.2150005E-04 6.075E-05 0.000E+00 0.000E+00 e/A length scales= 3.000000000000 3.000000000000 3.000000000000 bohr = 1.587531625770 1.587531625770 1.587531625770 angstroms Fermi (or HOMO) energy (hartree) = 0.26051 Average Vxc (hartree)= -0.44952 Eigenvalues (hartree) for nkpt= 20 k points: kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord) -0.44462 prteigrs : prtvol=0 or 1, do not print more k-points. --- !EnergyTerms iteration_state : {dtset: 3, timimage: 1, image: 1, itime: 1, icycle: 1, } comment : Components of total free energy in Hartree kinetic : 1.39869327661040E+00 hartree : 1.05641568140405E-01 xc : -7.93850350856755E-01 Ewald energy : -1.02549460571959E+00 psp_core : 6.22030071870939E-03 local_psp : -7.52694198365695E-01 non_local_psp : 0.00000000000000E+00 total_energy : -1.06148400947253E+00 total_energy_eV : -2.88844488430088E+01 band_energy : -1.80523037287060E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.68214884E-03 sigma(3 2)= -9.98371227E-05 sigma(2 2)= -5.68214884E-03 sigma(3 1)= -9.98371228E-05 sigma(3 3)= -5.68214884E-03 sigma(2 1)= -9.98371228E-05 -Cartesian components of stress tensor (GPa) [Pressure= 1.6717E+02 GPa] - sigma(1 1)= -1.67174562E+02 sigma(3 2)= -2.93730907E+00 - sigma(2 2)= -1.67174563E+02 sigma(3 1)= -2.93730907E+00 - sigma(3 3)= -1.67174563E+02 sigma(2 1)= -2.93730907E+00 -------------------------------------------------------------------------------- IMAGE COPY - CELL # 2/ 6 -------------------------------------------------------------------------------- Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000 R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000 R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333 Unit cell volume ucvol= 2.7000000E+01 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12 ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429 getcut : COMMENT - Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2 is sufficient for exact treatment of convolution. Such a large boxcut is a waste : you could raise ecut e.g. ecut= 19.739209 Hartrees makes boxcut=2 -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598 ================================================================================ === [ionmov= 3] Broyden-Fletcher-Goldfard-Shanno method (forces,Tot energy) ================================================================================ --- Iteration: ( 1/20) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 3, timimage: 1, image: 2, itime: 1, icycle: 1, } solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, } tolerances: {toldff: 2.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.0567669633207 -1.057E+00 1.469E-06 1.044E+00 1.862E-02 1.862E-02 ETOT 2 -1.0576516456946 -8.847E-04 7.880E-10 5.032E-03 1.209E-03 1.741E-02 ETOT 3 -1.0576533420073 -1.696E-06 8.307E-09 3.994E-05 2.089E-05 1.739E-02 ETOT 4 -1.0576533531458 -1.114E-08 7.527E-11 1.022E-08 7.250E-06 1.738E-02 ETOT 5 -1.0576533531484 -2.541E-12 9.012E-15 2.669E-12 6.029E-07 1.738E-02 ETOT 6 -1.0576533531484 -4.663E-15 1.159E-17 1.602E-15 6.185E-09 1.738E-02 At SCF step 6, forces are converged : for the second time, max diff in force= 6.185E-09 < toldff= 2.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.52252090E-03 sigma(3 2)= 3.37475723E-04 sigma(2 2)= -5.33044383E-03 sigma(3 1)= 4.04072157E-04 sigma(3 3)= -5.33044383E-03 sigma(2 1)= 4.04072157E-04 --- !ResultsGS iteration_state: {dtset: 3, timimage: 1, image: 2, itime: 1, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 3.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 3.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 3.0000000, ] lattice_lengths: [ 3.00000, 3.00000, 3.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 2.7000000E+01 convergence: {deltae: -4.663E-15, res2: 1.602E-15, residm: 1.159E-17, diffor: 6.185E-09, } etotal : -1.05765335E+00 entropy : 0.00000000E+00 fermie : 2.97445024E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -4.52252090E-03, 4.04072157E-04, 4.04072157E-04, ] - [ 4.04072157E-04, -5.33044383E-03, 3.37475723E-04, ] - [ 4.04072157E-04, 3.37475723E-04, -5.33044383E-03, ] pressure_GPa: 1.4890E+02 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H] - [ 3.5338E-01, 2.5564E-01, 2.5564E-01, H] cartesian_forces: # hartree/bohr - [ 2.15075654E-02, 1.73840832E-02, 1.73840832E-02, ] - [ 0.00000000E+00, -1.73840832E-02, -1.73840832E-02, ] force_length_stats: {min: 2.45848062E-02, max: 3.26647832E-02, mean: 2.86247947E-02, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.39851075 2 2.00000 2.42359944 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 1.06014660000000E+00 7.66911000000000E-01 7.66911000000000E-01 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.53382200000000E-01 2.55637000000000E-01 2.55637000000000E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.73841E-02 1.41940E-02 (free atoms) 2.15075653833556E-02 1.73840831540861E-02 1.73840831540861E-02 0.00000000000000E+00 -1.73840831540861E-02 -1.73840831540861E-02 Gradient of E wrt nuclear positions in reduced coordinates (gred) -6.45226961500668E-02 -5.21522494622583E-02 -5.21522494622583E-02 -0.00000000000000E+00 5.21522494622583E-02 5.21522494622583E-02 Total energy (etotal) [Ha]= -1.05765335314837E+00 --- Iteration: ( 2/20) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 3, timimage: 1, image: 2, itime: 2, icycle: 1, } solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, } tolerances: {toldff: 2.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.0582365181598 -1.058E+00 1.654E-10 1.250E-02 1.547E-02 1.547E-02 ETOT 2 -1.0582372220263 -7.039E-07 2.843E-13 9.204E-06 6.892E-04 1.616E-02 ETOT 3 -1.0582372246795 -2.653E-09 2.582E-11 7.022E-08 2.211E-05 1.618E-02 ETOT 4 -1.0582372247081 -2.860E-11 3.007E-13 3.933E-10 1.285E-06 1.618E-02 ETOT 5 -1.0582372247084 -2.358E-13 1.614E-15 2.085E-12 3.749E-08 1.618E-02 At SCF step 5, forces are converged : for the second time, max diff in force= 3.749E-08 < toldff= 2.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.56839244E-03 sigma(3 2)= 3.07043249E-04 sigma(2 2)= -5.37934786E-03 sigma(3 1)= 3.78696488E-04 sigma(3 3)= -5.37934786E-03 sigma(2 1)= 3.78696488E-04 --- !ResultsGS iteration_state: {dtset: 3, timimage: 1, image: 2, itime: 2, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 3.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 3.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 3.0000000, ] lattice_lengths: [ 3.00000, 3.00000, 3.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 2.7000000E+01 convergence: {deltae: -2.358E-13, res2: 2.085E-12, residm: 1.614E-15, diffor: 3.749E-08, } etotal : -1.05823722E+00 entropy : 0.00000000E+00 fermie : 2.93969821E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -4.56839244E-03, 3.78696488E-04, 3.78696488E-04, ] - [ 3.78696488E-04, -5.37934786E-03, 3.07043249E-04, ] - [ 3.78696488E-04, 3.07043249E-04, -5.37934786E-03, ] pressure_GPa: 1.5031E+02 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H] - [ 3.5338E-01, 2.4984E-01, 2.4984E-01, H] cartesian_forces: # hartree/bohr - [ 2.07144702E-02, 1.61822764E-02, 1.61822764E-02, ] - [ 0.00000000E+00, -1.61822764E-02, -1.61822764E-02, ] force_length_stats: {min: 2.28851948E-02, max: 3.08678055E-02, mean: 2.68765001E-02, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.40151281 2 2.00000 2.42768175 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 1.06014660000000E+00 7.49526916845914E-01 7.49526916845914E-01 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.53382200000000E-01 2.49842305615305E-01 2.49842305615305E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.61823E-02 1.32128E-02 (free atoms) 2.07144702448581E-02 1.61822764025229E-02 1.61822764025229E-02 0.00000000000000E+00 -1.61822764025229E-02 -1.61822764025229E-02 Gradient of E wrt nuclear positions in reduced coordinates (gred) -6.21434107345744E-02 -4.85468292075688E-02 -4.85468292075688E-02 -0.00000000000000E+00 4.85468292075688E-02 4.85468292075688E-02 Total energy (etotal) [Ha]= -1.05823722470838E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-5.83872E-04 Relative =-5.51892E-04 --- Iteration: ( 3/20) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 3, timimage: 1, image: 2, itime: 3, icycle: 1, } solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, } tolerances: {toldff: 2.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.0609912146146 -1.061E+00 2.425E-08 7.109E-01 3.575E-03 3.575E-03 ETOT 2 -1.0610172753209 -2.606E-05 4.655E-11 7.351E-04 4.361E-03 7.865E-04 ETOT 3 -1.0610174106015 -1.353E-07 1.080E-09 5.182E-06 1.770E-04 9.635E-04 ETOT 4 -1.0610174118244 -1.223E-09 3.186E-12 1.526E-08 1.104E-05 9.745E-04 ETOT 5 -1.0610174118300 -5.546E-12 4.823E-14 3.531E-11 1.678E-07 9.747E-04 ETOT 6 -1.0610174118300 -1.221E-14 1.092E-16 1.558E-13 1.287E-08 9.747E-04 At SCF step 6, forces are converged : for the second time, max diff in force= 1.287E-08 < toldff= 2.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.38796801E-03 sigma(3 2)= -3.30718207E-05 sigma(2 2)= -5.74526487E-03 sigma(3 1)= -1.56377189E-05 sigma(3 3)= -5.74526487E-03 sigma(2 1)= -1.56377189E-05 --- !ResultsGS iteration_state: {dtset: 3, timimage: 1, image: 2, itime: 3, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 3.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 3.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 3.0000000, ] lattice_lengths: [ 3.00000, 3.00000, 3.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 2.7000000E+01 convergence: {deltae: -1.221E-14, res2: 1.558E-13, residm: 1.092E-16, diffor: 1.287E-08, } etotal : -1.06101741E+00 entropy : 0.00000000E+00 fermie : 2.61554192E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -5.38796801E-03, -1.56377189E-05, -1.56377189E-05, ] - [ -1.56377189E-05, -5.74526487E-03, -3.30718207E-05, ] - [ -1.56377189E-05, -3.30718207E-05, -5.74526487E-03, ] pressure_GPa: 1.6553E+02 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H] - [ 3.5338E-01, 1.9983E-01, 1.9983E-01, H] cartesian_forces: # hartree/bohr - [ 4.87540153E-03, 9.74696579E-04, 9.74696579E-04, ] - [ 0.00000000E+00, -9.74696579E-04, -9.74696579E-04, ] force_length_stats: {min: 1.37842912E-03, max: 5.06651822E-03, mean: 3.22247367E-03, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.42192951 2 2.00000 2.46449512 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 1.06014660000000E+00 5.99494871878466E-01 5.99494871878466E-01 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.53382200000000E-01 1.99831623959489E-01 1.99831623959489E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 9.74697E-04 7.95836E-04 (free atoms) 4.87540152839930E-03 9.74696579241211E-04 9.74696579241211E-04 0.00000000000000E+00 -9.74696579241211E-04 -9.74696579241211E-04 Gradient of E wrt nuclear positions in reduced coordinates (gred) -1.46262045851979E-02 -2.92408973772363E-03 -2.92408973772363E-03 -0.00000000000000E+00 2.92408973772363E-03 2.92408973772363E-03 Total energy (etotal) [Ha]= -1.06101741182997E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-2.78019E-03 Relative =-2.62374E-03 --- Iteration: ( 4/20) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 3, timimage: 1, image: 2, itime: 4, icycle: 1, } solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, } tolerances: {toldff: 2.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.0610247164443 -1.061E+00 5.712E-11 2.304E-03 2.474E-04 2.474E-04 ETOT 2 -1.0610248633967 -1.470E-07 2.397E-13 1.835E-06 2.663E-04 1.895E-05 ETOT 3 -1.0610248637786 -3.819E-10 3.036E-12 1.653E-08 9.755E-06 2.871E-05 ETOT 4 -1.0610248637836 -4.987E-12 3.570E-14 4.597E-11 5.854E-07 2.929E-05 ETOT 5 -1.0610248637836 -1.998E-14 1.275E-16 2.316E-13 4.399E-09 2.930E-05 At SCF step 5, forces are converged : for the second time, max diff in force= 4.399E-09 < toldff= 2.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.45232511E-03 sigma(3 2)= -5.12256347E-05 sigma(2 2)= -5.75929329E-03 sigma(3 1)= -4.29206084E-05 sigma(3 3)= -5.75929329E-03 sigma(2 1)= -4.29206084E-05 --- !ResultsGS iteration_state: {dtset: 3, timimage: 1, image: 2, itime: 4, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 3.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 3.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 3.0000000, ] lattice_lengths: [ 3.00000, 3.00000, 3.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 2.7000000E+01 convergence: {deltae: -1.998E-14, res2: 2.316E-13, residm: 1.275E-16, diffor: 4.399E-09, } etotal : -1.06102486E+00 entropy : 0.00000000E+00 fermie : 2.59883557E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -5.45232511E-03, -4.29206084E-05, -4.29206084E-05, ] - [ -4.29206084E-05, -5.75929329E-03, -5.12256347E-05, ] - [ -4.29206084E-05, -5.12256347E-05, -5.75929329E-03, ] pressure_GPa: 1.6643E+02 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H] - [ 3.5338E-01, 1.9736E-01, 1.9736E-01, H] cartesian_forces: # hartree/bohr - [ 3.56351362E-03, 2.92979244E-05, 2.92979244E-05, ] - [ 0.00000000E+00, -2.92979244E-05, -2.92979244E-05, ] force_length_stats: {min: 4.14335220E-05, max: 3.56375449E-03, mean: 1.80259400E-03, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.42269033 2 2.00000 2.48197412 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 1.06014660000000E+00 5.92089719954473E-01 5.92089719954473E-01 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.53382200000000E-01 1.97363239984824E-01 1.97363239984824E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.92979E-05 2.39217E-05 (free atoms) 3.56351361854548E-03 2.92979243788670E-05 2.92979243788670E-05 0.00000000000000E+00 -2.92979243788670E-05 -2.92979243788670E-05 Gradient of E wrt nuclear positions in reduced coordinates (gred) -1.06905408556364E-02 -8.78937731366010E-05 -8.78937731366010E-05 -0.00000000000000E+00 8.78937731366010E-05 8.78937731366010E-05 Total energy (etotal) [Ha]= -1.06102486378358E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-7.45195E-06 Relative =-7.02338E-06 --- Iteration: ( 5/20) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 3, timimage: 1, image: 2, itime: 5, icycle: 1, } solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, } tolerances: {toldff: 2.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.0610248703109 -1.061E+00 5.438E-14 2.268E-06 8.474E-06 8.474E-06 ETOT 2 -1.0610248704561 -1.452E-10 2.335E-16 1.806E-09 8.154E-06 3.194E-07 ETOT 3 -1.0610248704565 -3.721E-13 2.993E-15 1.650E-11 3.020E-07 1.744E-08 ETOT 4 -1.0610248704565 -7.550E-15 3.606E-17 4.448E-14 1.818E-08 7.365E-10 At SCF step 4, forces are converged : for the second time, max diff in force= 1.818E-08 < toldff= 2.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.45434514E-03 sigma(3 2)= -5.17824930E-05 sigma(2 2)= -5.75971653E-03 sigma(3 1)= -4.37697348E-05 sigma(3 3)= -5.75971653E-03 sigma(2 1)= -4.37697348E-05 --- !ResultsGS iteration_state: {dtset: 3, timimage: 1, image: 2, itime: 5, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 3.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 3.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 3.0000000, ] lattice_lengths: [ 3.00000, 3.00000, 3.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 2.7000000E+01 convergence: {deltae: -7.550E-15, res2: 4.448E-14, residm: 3.606E-17, diffor: 1.818E-08, } etotal : -1.06102487E+00 entropy : 0.00000000E+00 fermie : 2.59832133E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -5.45434514E-03, -4.37697348E-05, -4.37697348E-05, ] - [ -4.37697348E-05, -5.75971653E-03, -5.17824930E-05, ] - [ -4.37697348E-05, -5.17824930E-05, -5.75971653E-03, ] pressure_GPa: 1.6646E+02 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H] - [ 3.5338E-01, 1.9729E-01, 1.9729E-01, H] cartesian_forces: # hartree/bohr - [ 3.52223357E-03, 7.36498187E-10, 7.36498187E-10, ] - [ 0.00000000E+00, -7.36498187E-10, -7.36498187E-10, ] force_length_stats: {min: 1.04156572E-09, max: 3.52223357E-03, mean: 1.76111731E-03, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.42271339 2 2.00000 2.48042802 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 1.06014660000000E+00 5.91861968874897E-01 5.91861968874897E-01 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.53382200000000E-01 1.97287322958299E-01 1.97287322958299E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 7.36498E-10 6.01348E-10 (free atoms) 3.52223357436337E-03 7.36498186712819E-10 7.36498186712819E-10 0.00000000000000E+00 -7.36498186712819E-10 -7.36498186712819E-10 Gradient of E wrt nuclear positions in reduced coordinates (gred) -1.05667007230901E-02 -2.20949456013846E-09 -2.20949456013846E-09 -0.00000000000000E+00 2.20949456013846E-09 2.20949456013846E-09 Total energy (etotal) [Ha]= -1.06102487045649E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-6.67290E-09 Relative =-6.28911E-09 At Broyd/MD step 5, gradients are converged : max grad (force/stress) = 7.3650E-10 < tolmxf= 2.0000E-05 ha/bohr (free atoms) ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 20.250E-18; max= 36.055E-18 reduced coordinates (array xred) for 2 atoms 0.000000000000 0.000000000000 0.000000000000 0.353382200000 0.197287322958 0.197287322958 rms dE/dt= 4.3138E-03; max dE/dt= 2.2095E-09; dE/dt below (all hartree) 1 -0.010566700723 -0.000000002209 -0.000000002209 2 -0.000000000000 0.000000002209 0.000000002209 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 2 0.56100541848418 0.31319986455980 0.31319986455980 cartesian forces (hartree/bohr) at end: 1 0.00176111678718 0.00000000073650 0.00000000073650 2 -0.00176111678718 -0.00000000073650 -0.00000000073650 frms,max,avg= 1.0167813E-03 1.7611168E-03 1.761E-03 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 0.09056025871934 0.00000003787226 0.00000003787226 2 -0.09056025871934 -0.00000003787226 -0.00000003787226 frms,max,avg= 5.2284990E-02 9.0560259E-02 9.056E-02 0.000E+00 0.000E+00 e/A length scales= 3.000000000000 3.000000000000 3.000000000000 bohr = 1.587531625770 1.587531625770 1.587531625770 angstroms Fermi (or HOMO) energy (hartree) = 0.25983 Average Vxc (hartree)= -0.44963 Eigenvalues (hartree) for nkpt= 20 k points: kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord) -0.44624 prteigrs : prtvol=0 or 1, do not print more k-points. --- !EnergyTerms iteration_state : {dtset: 3, timimage: 1, image: 2, itime: 5, icycle: 1, } comment : Components of total free energy in Hartree kinetic : 1.39218895652634E+00 hartree : 1.03881589390291E-01 xc : -7.92658074318037E-01 Ewald energy : -1.02446847538922E+00 psp_core : 6.22030071870939E-03 local_psp : -7.46189167384577E-01 non_local_psp : 0.00000000000000E+00 total_energy : -1.06102487045649E+00 total_energy_eV : -2.88719550349983E+01 band_energy : -1.82464518413808E-01 ... rms coord change= 3.3688E-02 atom, delta coord (reduced): 1 0.000000000000 0.000000000000 0.000000000000 2 0.000000000000 -0.058349677042 -0.058349677042 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.45434514E-03 sigma(3 2)= -5.17824930E-05 sigma(2 2)= -5.75971653E-03 sigma(3 1)= -4.37697348E-05 sigma(3 3)= -5.75971653E-03 sigma(2 1)= -4.37697348E-05 -Cartesian components of stress tensor (GPa) [Pressure= 1.6646E+02 GPa] - sigma(1 1)= -1.60472347E+02 sigma(3 2)= -1.52349329E+00 - sigma(2 2)= -1.69456682E+02 sigma(3 1)= -1.28774984E+00 - sigma(3 3)= -1.69456682E+02 sigma(2 1)= -1.28774984E+00 -------------------------------------------------------------------------------- IMAGE COPY - CELL # 3/ 6 -------------------------------------------------------------------------------- Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000 R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000 R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333 Unit cell volume ucvol= 2.7000000E+01 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12 ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429 getcut : COMMENT - Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2 is sufficient for exact treatment of convolution. Such a large boxcut is a waste : you could raise ecut e.g. ecut= 19.739209 Hartrees makes boxcut=2 -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598 ================================================================================ === [ionmov= 3] Broyden-Fletcher-Goldfard-Shanno method (forces,Tot energy) ================================================================================ --- Iteration: ( 1/20) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 3, timimage: 1, image: 3, itime: 1, icycle: 1, } solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, } tolerances: {toldff: 2.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.0516064804959 -1.052E+00 3.135E-06 5.455E-01 1.803E-02 1.803E-02 ETOT 2 -1.0519901513502 -3.837E-04 1.466E-10 4.365E-03 5.273E-04 1.856E-02 ETOT 3 -1.0519922273186 -2.076E-06 1.145E-08 1.012E-05 4.919E-05 1.861E-02 ETOT 4 -1.0519922299229 -2.604E-09 2.222E-11 6.312E-09 1.294E-06 1.861E-02 ETOT 5 -1.0519922299248 -1.839E-12 1.162E-14 2.316E-12 4.999E-07 1.860E-02 At SCF step 5, forces are converged : for the second time, max diff in force= 4.999E-07 < toldff= 2.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -3.58269234E-03 sigma(3 2)= 3.50237734E-04 sigma(2 2)= -5.41809799E-03 sigma(3 1)= 2.29985887E-04 sigma(3 3)= -5.41809799E-03 sigma(2 1)= 2.29985887E-04 --- !ResultsGS iteration_state: {dtset: 3, timimage: 1, image: 3, itime: 1, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 3.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 3.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 3.0000000, ] lattice_lengths: [ 3.00000, 3.00000, 3.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 2.7000000E+01 convergence: {deltae: -1.839E-12, res2: 2.316E-12, residm: 1.162E-14, diffor: 4.999E-07, } etotal : -1.05199223E+00 entropy : 0.00000000E+00 fermie : 3.16287697E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -3.58269234E-03, 2.29985887E-04, 2.29985887E-04, ] - [ 2.29985887E-04, -5.41809799E-03, 3.50237734E-04, ] - [ 2.29985887E-04, 3.50237734E-04, -5.41809799E-03, ] pressure_GPa: 1.4141E+02 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H] - [ 4.5113E-01, 2.5564E-01, 2.5564E-01, H] cartesian_forces: # hartree/bohr - [ 1.23400675E-02, 1.86046925E-02, 1.86046925E-02, ] - [ 0.00000000E+00, -1.86046925E-02, -1.86046925E-02, ] force_length_stats: {min: 2.63110085E-02, max: 2.90610811E-02, mean: 2.76860448E-02, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.39968512 2 2.00000 2.43087627 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 1.35338220000000E+00 7.66911000000000E-01 7.66911000000000E-01 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 4.51127400000000E-01 2.55637000000000E-01 2.55637000000000E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.86047E-02 1.51907E-02 (free atoms) 1.23400675090357E-02 1.86046925326617E-02 1.86046925326617E-02 0.00000000000000E+00 -1.86046925326617E-02 -1.86046925326617E-02 Gradient of E wrt nuclear positions in reduced coordinates (gred) -3.70202025271070E-02 -5.58140775979850E-02 -5.58140775979850E-02 -0.00000000000000E+00 5.58140775979850E-02 5.58140775979850E-02 Total energy (etotal) [Ha]= -1.05199222992477E+00 --- Iteration: ( 2/20) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 3, timimage: 1, image: 3, itime: 2, icycle: 1, } solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, } tolerances: {toldff: 2.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.0526727438830 -1.053E+00 1.627E-10 1.502E-02 1.708E-02 1.708E-02 ETOT 2 -1.0526733836941 -6.398E-07 1.383E-13 1.150E-05 8.943E-04 1.797E-02 ETOT 3 -1.0526733877989 -4.105E-09 4.003E-11 8.618E-08 2.577E-05 1.800E-02 ETOT 4 -1.0526733878439 -4.505E-11 3.802E-13 6.412E-10 1.484E-06 1.800E-02 ETOT 5 -1.0526733878444 -5.174E-13 4.600E-15 2.821E-12 6.329E-08 1.800E-02 At SCF step 5, forces are converged : for the second time, max diff in force= 6.329E-08 < toldff= 2.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -3.59646768E-03 sigma(3 2)= 3.35277159E-04 sigma(2 2)= -5.46089275E-03 sigma(3 1)= 2.29003063E-04 sigma(3 3)= -5.46089275E-03 sigma(2 1)= 2.29003063E-04 --- !ResultsGS iteration_state: {dtset: 3, timimage: 1, image: 3, itime: 2, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 3.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 3.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 3.0000000, ] lattice_lengths: [ 3.00000, 3.00000, 3.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 2.7000000E+01 convergence: {deltae: -5.174E-13, res2: 2.821E-12, residm: 4.600E-15, diffor: 6.329E-08, } etotal : -1.05267339E+00 entropy : 0.00000000E+00 fermie : 3.13534515E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -3.59646768E-03, 2.29003063E-04, 2.29003063E-04, ] - [ 2.29003063E-04, -5.46089275E-03, 3.35277159E-04, ] - [ 2.29003063E-04, 3.35277159E-04, -5.46089275E-03, ] pressure_GPa: 1.4238E+02 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H] - [ 4.5113E-01, 2.4944E-01, 2.4944E-01, H] cartesian_forces: # hartree/bohr - [ 1.24364452E-02, 1.79982221E-02, 1.79982221E-02, ] - [ 0.00000000E+00, -1.79982221E-02, -1.79982221E-02, ] force_length_stats: {min: 2.54533297E-02, max: 2.83290869E-02, mean: 2.68912083E-02, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.40505597 2 2.00000 2.43505551 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 1.35338220000000E+00 7.48306307467338E-01 7.48306307467338E-01 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 4.51127400000000E-01 2.49435435822446E-01 2.49435435822446E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.79982E-02 1.46955E-02 (free atoms) 1.24364452463259E-02 1.79982220645429E-02 1.79982220645429E-02 0.00000000000000E+00 -1.79982220645429E-02 -1.79982220645429E-02 Gradient of E wrt nuclear positions in reduced coordinates (gred) -3.73093357389777E-02 -5.39946661936287E-02 -5.39946661936287E-02 -0.00000000000000E+00 5.39946661936287E-02 5.39946661936287E-02 Total energy (etotal) [Ha]= -1.05267338784442E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-6.81158E-04 Relative =-6.47284E-04 --- Iteration: ( 3/20) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 3, timimage: 1, image: 3, itime: 3, icycle: 1, } solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, } tolerances: {toldff: 2.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.0591614165227 -1.059E+00 3.748E-08 2.810E+00 1.593E-03 1.593E-03 ETOT 2 -1.0592594851279 -9.807E-05 4.199E-11 6.075E-03 5.383E-03 3.790E-03 ETOT 3 -1.0592606026229 -1.117E-06 5.962E-09 4.605E-05 3.269E-04 4.116E-03 ETOT 4 -1.0592606141974 -1.157E-08 6.842E-11 5.588E-08 2.315E-05 4.140E-03 ETOT 5 -1.0592606142122 -1.478E-11 1.151E-13 6.987E-11 1.361E-07 4.140E-03 ETOT 6 -1.0592606142122 -2.087E-14 4.791E-17 1.192E-13 2.510E-08 4.140E-03 At SCF step 6, forces are converged : for the second time, max diff in force= 2.510E-08 < toldff= 2.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.47533421E-03 sigma(3 2)= 3.72904253E-05 sigma(2 2)= -5.82951753E-03 sigma(3 1)= 8.65789236E-05 sigma(3 3)= -5.82951753E-03 sigma(2 1)= 8.65789236E-05 --- !ResultsGS iteration_state: {dtset: 3, timimage: 1, image: 3, itime: 3, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 3.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 3.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 3.0000000, ] lattice_lengths: [ 3.00000, 3.00000, 3.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 2.7000000E+01 convergence: {deltae: -2.087E-14, res2: 1.192E-13, residm: 4.791E-17, diffor: 2.510E-08, } etotal : -1.05926061E+00 entropy : 0.00000000E+00 fermie : 2.68285455E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -4.47533421E-03, 8.65789236E-05, 8.65789236E-05, ] - [ 8.65789236E-05, -5.82951753E-03, 3.72904253E-05, ] - [ 8.65789236E-05, 3.72904253E-05, -5.82951753E-03, ] pressure_GPa: 1.5823E+02 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H] - [ 4.5113E-01, 1.5407E-01, 1.5407E-01, H] cartesian_forces: # hartree/bohr - [ 8.44769940E-03, 4.13965450E-03, 4.13965450E-03, ] - [ 0.00000000E+00, -4.13965450E-03, -4.13965450E-03, ] force_length_stats: {min: 5.85435554E-03, max: 1.02779912E-02, mean: 8.06617339E-03, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.46891261 2 2.00000 2.51268218 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 1.35338220000000E+00 4.62216998089392E-01 4.62216998089392E-01 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 4.51127400000000E-01 1.54072332696464E-01 1.54072332696464E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 4.13965E-03 3.38001E-03 (free atoms) 8.44769940048990E-03 4.13965450124011E-03 4.13965450124011E-03 0.00000000000000E+00 -4.13965450124011E-03 -4.13965450124011E-03 Gradient of E wrt nuclear positions in reduced coordinates (gred) -2.53430982014697E-02 -1.24189635037203E-02 -1.24189635037203E-02 -0.00000000000000E+00 1.24189635037203E-02 1.24189635037203E-02 Total energy (etotal) [Ha]= -1.05926061421221E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-6.58723E-03 Relative =-6.23810E-03 --- Iteration: ( 4/20) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 3, timimage: 1, image: 3, itime: 4, icycle: 1, } solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, } tolerances: {toldff: 2.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.0595907897263 -1.060E+00 1.030E-09 1.512E-01 1.852E-03 1.852E-03 ETOT 2 -1.0595965797913 -5.790E-06 5.591E-12 1.518E-04 2.612E-03 7.600E-04 ETOT 3 -1.0595966114515 -3.166E-08 2.064E-10 1.192E-06 9.701E-05 8.570E-04 ETOT 4 -1.0595966117752 -3.237E-10 1.302E-12 2.781E-09 6.288E-06 8.633E-04 ETOT 5 -1.0595966117761 -8.904E-13 6.644E-15 6.888E-12 3.482E-08 8.633E-04 ETOT 6 -1.0595966117761 -1.776E-15 1.080E-17 1.822E-14 1.014E-08 8.633E-04 At SCF step 6, forces are converged : for the second time, max diff in force= 1.014E-08 < toldff= 2.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.88079507E-03 sigma(3 2)= -9.08865402E-06 sigma(2 2)= -5.82685143E-03 sigma(3 1)= 3.14101294E-05 sigma(3 3)= -5.82685143E-03 sigma(2 1)= 3.14101294E-05 --- !ResultsGS iteration_state: {dtset: 3, timimage: 1, image: 3, itime: 4, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 3.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 3.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 3.0000000, ] lattice_lengths: [ 3.00000, 3.00000, 3.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 2.7000000E+01 convergence: {deltae: -1.776E-15, res2: 1.822E-14, residm: 1.080E-17, diffor: 1.014E-08, } etotal : -1.05959661E+00 entropy : 0.00000000E+00 fermie : 2.58076390E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -4.88079507E-03, 3.14101294E-05, 3.14101294E-05, ] - [ 3.14101294E-05, -5.82685143E-03, -9.08865402E-06, ] - [ 3.14101294E-05, -9.08865402E-06, -5.82685143E-03, ] pressure_GPa: 1.6215E+02 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H] - [ 4.5113E-01, 1.3127E-01, 1.3127E-01, H] cartesian_forces: # hartree/bohr - [ 5.43088011E-03, 8.63323643E-04, 8.63323643E-04, ] - [ 0.00000000E+00, -8.63323643E-04, -8.63323643E-04, ] force_length_stats: {min: 1.22092400E-03, max: 5.56642742E-03, mean: 3.39367571E-03, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.47878566 2 2.00000 2.54653369 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 1.35338220000000E+00 3.93811424100925E-01 3.93811424100925E-01 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 4.51127400000000E-01 1.31270474700308E-01 1.31270474700308E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 8.63324E-04 7.04901E-04 (free atoms) 5.43088011469240E-03 8.63323642894306E-04 8.63323642894306E-04 0.00000000000000E+00 -8.63323642894306E-04 -8.63323642894306E-04 Gradient of E wrt nuclear positions in reduced coordinates (gred) -1.62926403440772E-02 -2.58997092868292E-03 -2.58997092868292E-03 -0.00000000000000E+00 2.58997092868292E-03 2.58997092868292E-03 Total energy (etotal) [Ha]= -1.05959661177612E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-3.35998E-04 Relative =-3.17150E-04 --- Iteration: ( 5/20) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 3, timimage: 1, image: 3, itime: 5, icycle: 1, } solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, } tolerances: {toldff: 2.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.0596135320678 -1.060E+00 8.078E-11 1.593E-02 7.638E-04 7.638E-04 ETOT 2 -1.0596141905920 -6.585E-07 5.898E-13 1.533E-05 7.534E-04 1.037E-05 ETOT 3 -1.0596141938544 -3.262E-09 1.770E-11 1.341E-07 2.872E-05 1.835E-05 ETOT 4 -1.0596141938917 -3.734E-11 1.460E-13 2.559E-10 1.896E-06 2.025E-05 ETOT 5 -1.0596141938918 -8.082E-14 5.591E-16 7.295E-13 2.691E-09 2.024E-05 At SCF step 5, forces are converged : for the second time, max diff in force= 2.691E-09 < toldff= 2.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.01033577E-03 sigma(3 2)= -1.86716907E-05 sigma(2 2)= -5.82009816E-03 sigma(3 1)= 1.59682234E-05 sigma(3 3)= -5.82009816E-03 sigma(2 1)= 1.59682234E-05 --- !ResultsGS iteration_state: {dtset: 3, timimage: 1, image: 3, itime: 5, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 3.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 3.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 3.0000000, ] lattice_lengths: [ 3.00000, 3.00000, 3.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 2.7000000E+01 convergence: {deltae: -8.082E-14, res2: 7.295E-13, residm: 5.591E-16, diffor: 2.691E-09, } etotal : -1.05961419E+00 entropy : 0.00000000E+00 fermie : 2.55227140E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -5.01033577E-03, 1.59682234E-05, 1.59682234E-05, ] - [ 1.59682234E-05, -5.82009816E-03, -1.86716907E-05, ] - [ 1.59682234E-05, -1.86716907E-05, -5.82009816E-03, ] pressure_GPa: 1.6329E+02 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H] - [ 4.5113E-01, 1.2455E-01, 1.2455E-01, H] cartesian_forces: # hartree/bohr - [ 4.40274157E-03, 2.02444070E-05, 2.02444070E-05, ] - [ 0.00000000E+00, -2.02444070E-05, -2.02444070E-05, ] force_length_stats: {min: 2.86299149E-05, max: 4.40283465E-03, mean: 2.21573228E-03, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.48132409 2 2.00000 2.56120775 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 1.35338220000000E+00 3.73657167848376E-01 3.73657167848376E-01 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 4.51127400000000E-01 1.24552389282792E-01 1.24552389282792E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.02444E-05 1.65295E-05 (free atoms) 4.40274156927628E-03 2.02444069698060E-05 2.02444069698060E-05 0.00000000000000E+00 -2.02444069698060E-05 -2.02444069698060E-05 Gradient of E wrt nuclear positions in reduced coordinates (gred) -1.32082247078289E-02 -6.07332209094179E-05 -6.07332209094179E-05 -0.00000000000000E+00 6.07332209094179E-05 6.07332209094179E-05 Total energy (etotal) [Ha]= -1.05961419389179E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-1.75821E-05 Relative =-1.65931E-05 --- Iteration: ( 6/20) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 3, timimage: 1, image: 3, itime: 6, icycle: 1, } solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, } tolerances: {toldff: 2.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.0596142036408 -1.060E+00 5.304E-14 1.046E-05 1.914E-05 1.914E-05 ETOT 2 -1.0596142041050 -4.642E-10 3.728E-16 1.066E-08 1.840E-05 7.446E-07 ETOT 3 -1.0596142041073 -2.267E-12 1.129E-14 9.785E-11 7.177E-07 2.692E-08 ETOT 4 -1.0596142041073 -2.620E-14 1.681E-16 1.705E-13 4.739E-08 2.047E-08 At SCF step 4, forces are converged : for the second time, max diff in force= 4.739E-08 < toldff= 2.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.01362212E-03 sigma(3 2)= -1.88871269E-05 sigma(2 2)= -5.81989773E-03 sigma(3 1)= 1.55909013E-05 sigma(3 3)= -5.81989773E-03 sigma(2 1)= 1.55909013E-05 --- !ResultsGS iteration_state: {dtset: 3, timimage: 1, image: 3, itime: 6, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 3.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 3.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 3.0000000, ] lattice_lengths: [ 3.00000, 3.00000, 3.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 2.7000000E+01 convergence: {deltae: -2.620E-14, res2: 1.705E-13, residm: 1.681E-16, diffor: 4.739E-08, } etotal : -1.05961420E+00 entropy : 0.00000000E+00 fermie : 2.55156919E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -5.01362212E-03, 1.55909013E-05, 1.55909013E-05, ] - [ 1.55909013E-05, -5.81989773E-03, -1.88871269E-05, ] - [ 1.55909013E-05, -1.88871269E-05, -5.81989773E-03, ] pressure_GPa: 1.6332E+02 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H] - [ 4.5113E-01, 1.2438E-01, 1.2438E-01, H] cartesian_forces: # hartree/bohr - [ 4.37631524E-03, 2.04681974E-08, 2.04681974E-08, ] - [ 0.00000000E+00, -2.04681974E-08, -2.04681974E-08, ] force_length_stats: {min: 2.89464024E-08, max: 4.37631524E-03, mean: 2.18817209E-03, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.48138552 2 2.00000 2.56120148 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 1.35338220000000E+00 3.73152769752967E-01 3.73152769752967E-01 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 4.51127400000000E-01 1.24384256584322E-01 1.24384256584322E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.04682E-08 1.67122E-08 (free atoms) 4.37631523750183E-03 2.04681973964612E-08 2.04681973964612E-08 0.00000000000000E+00 -2.04681973964612E-08 -2.04681973964612E-08 Gradient of E wrt nuclear positions in reduced coordinates (gred) -1.31289457125055E-02 -6.14045921893837E-08 -6.14045921893837E-08 -0.00000000000000E+00 6.14045921893837E-08 6.14045921893837E-08 Total energy (etotal) [Ha]= -1.05961420410733E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-1.02155E-08 Relative =-9.64081E-09 At Broyd/MD step 6, gradients are converged : max grad (force/stress) = 2.0468E-08 < tolmxf= 2.0000E-05 ha/bohr (free atoms) ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 75.342E-18; max= 16.812E-17 reduced coordinates (array xred) for 2 atoms 0.000000000000 0.000000000000 0.000000000000 0.451127400000 0.124384256584 0.124384256584 rms dE/dt= 5.3599E-03; max dE/dt= 6.1405E-08; dE/dt below (all hartree) 1 -0.013128945713 -0.000000061405 -0.000000061405 2 -0.000000000000 0.000000061405 0.000000061405 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 2 0.71617901475139 0.19746394107550 0.19746394107550 cartesian forces (hartree/bohr) at end: 1 0.00218815761875 0.00000002046820 0.00000002046820 2 -0.00218815761875 -0.00000002046820 -0.00000002046820 frms,max,avg= 1.2633334E-03 2.1881576E-03 2.188E-03 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 0.11251957934596 0.00000105251694 0.00000105251694 2 -0.11251957934596 -0.00000105251694 -0.00000105251694 frms,max,avg= 6.4963209E-02 1.1251958E-01 1.125E-01 0.000E+00 0.000E+00 e/A length scales= 3.000000000000 3.000000000000 3.000000000000 bohr = 1.587531625770 1.587531625770 1.587531625770 angstroms Fermi (or HOMO) energy (hartree) = 0.25516 Average Vxc (hartree)= -0.44968 Eigenvalues (hartree) for nkpt= 20 k points: kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord) -0.45151 prteigrs : prtvol=0 or 1, do not print more k-points. --- !EnergyTerms iteration_state : {dtset: 3, timimage: 1, image: 3, itime: 6, icycle: 1, } comment : Components of total free energy in Hartree kinetic : 1.37723375972422E+00 hartree : 1.00184656065527E-01 xc : -7.90141298377343E-01 Ewald energy : -1.01730630042698E+00 psp_core : 6.22030071870939E-03 local_psp : -7.35805321811467E-01 non_local_psp : 0.00000000000000E+00 total_energy : -1.05961420410733E+00 total_energy_eV : -2.88335688514730E+01 band_energy : -1.91096877352276E-01 ... rms coord change= 7.5779E-02 atom, delta coord (reduced): 1 0.000000000000 0.000000000000 0.000000000000 2 0.000000000000 -0.131252743416 -0.131252743416 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.01362212E-03 sigma(3 2)= -1.88871269E-05 sigma(2 2)= -5.81989773E-03 sigma(3 1)= 1.55909013E-05 sigma(3 3)= -5.81989773E-03 sigma(2 1)= 1.55909013E-05 -Cartesian components of stress tensor (GPa) [Pressure= 1.6332E+02 GPa] - sigma(1 1)= -1.47505831E+02 sigma(3 2)= -5.55678364E-01 - sigma(2 2)= -1.71227274E+02 sigma(3 1)= 4.58700075E-01 - sigma(3 3)= -1.71227274E+02 sigma(2 1)= 4.58700075E-01 -------------------------------------------------------------------------------- IMAGE COPY - CELL # 4/ 6 -------------------------------------------------------------------------------- Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000 R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000 R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333 Unit cell volume ucvol= 2.7000000E+01 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12 ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429 getcut : COMMENT - Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2 is sufficient for exact treatment of convolution. Such a large boxcut is a waste : you could raise ecut e.g. ecut= 19.739209 Hartrees makes boxcut=2 -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598 ================================================================================ === [ionmov= 3] Broyden-Fletcher-Goldfard-Shanno method (forces,Tot energy) ================================================================================ --- Iteration: ( 1/20) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 3, timimage: 1, image: 4, itime: 1, icycle: 1, } solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, } tolerances: {toldff: 2.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.0516066118295 -1.052E+00 2.419E-06 5.455E-01 1.803E-02 1.803E-02 ETOT 2 -1.0519901507641 -3.835E-04 1.468E-10 4.366E-03 5.290E-04 1.856E-02 ETOT 3 -1.0519922273203 -2.077E-06 1.145E-08 1.012E-05 4.913E-05 1.861E-02 ETOT 4 -1.0519922299229 -2.603E-09 2.224E-11 6.291E-09 1.295E-06 1.861E-02 ETOT 5 -1.0519922299248 -1.837E-12 1.161E-14 2.310E-12 4.997E-07 1.860E-02 At SCF step 5, forces are converged : for the second time, max diff in force= 4.997E-07 < toldff= 2.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -3.58269234E-03 sigma(3 2)= 3.50237734E-04 sigma(2 2)= -5.41809799E-03 sigma(3 1)= -2.29985884E-04 sigma(3 3)= -5.41809799E-03 sigma(2 1)= -2.29985884E-04 --- !ResultsGS iteration_state: {dtset: 3, timimage: 1, image: 4, itime: 1, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 3.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 3.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 3.0000000, ] lattice_lengths: [ 3.00000, 3.00000, 3.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 2.7000000E+01 convergence: {deltae: -1.837E-12, res2: 2.310E-12, residm: 1.161E-14, diffor: 4.997E-07, } etotal : -1.05199223E+00 entropy : 0.00000000E+00 fermie : 3.16287697E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -3.58269234E-03, -2.29985884E-04, -2.29985884E-04, ] - [ -2.29985884E-04, -5.41809799E-03, 3.50237734E-04, ] - [ -2.29985884E-04, 3.50237734E-04, -5.41809799E-03, ] pressure_GPa: 1.4141E+02 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H] - [ 5.4887E-01, 2.5564E-01, 2.5564E-01, H] cartesian_forces: # hartree/bohr - [ -1.23400675E-02, 1.86046925E-02, 1.86046925E-02, ] - [ 0.00000000E+00, -1.86046925E-02, -1.86046925E-02, ] force_length_stats: {min: 2.63110084E-02, max: 2.90610810E-02, mean: 2.76860447E-02, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.39968512 2 2.00000 2.43087627 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 1.64661780000000E+00 7.66911000000000E-01 7.66911000000000E-01 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 5.48872600000000E-01 2.55637000000000E-01 2.55637000000000E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.86047E-02 1.51907E-02 (free atoms) -1.23400674733424E-02 1.86046924761947E-02 1.86046924761947E-02 0.00000000000000E+00 -1.86046924761947E-02 -1.86046924761947E-02 Gradient of E wrt nuclear positions in reduced coordinates (gred) 3.70202024200273E-02 -5.58140774285841E-02 -5.58140774285841E-02 -0.00000000000000E+00 5.58140774285841E-02 5.58140774285841E-02 Total energy (etotal) [Ha]= -1.05199222992477E+00 --- Iteration: ( 2/20) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 3, timimage: 1, image: 4, itime: 2, icycle: 1, } solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, } tolerances: {toldff: 2.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.0526727438812 -1.053E+00 1.627E-10 1.502E-02 1.708E-02 1.708E-02 ETOT 2 -1.0526733836921 -6.398E-07 1.383E-13 1.150E-05 8.943E-04 1.797E-02 ETOT 3 -1.0526733877968 -4.105E-09 4.003E-11 8.618E-08 2.577E-05 1.800E-02 ETOT 4 -1.0526733878419 -4.506E-11 3.802E-13 6.412E-10 1.484E-06 1.800E-02 ETOT 5 -1.0526733878424 -5.111E-13 4.600E-15 2.821E-12 6.329E-08 1.800E-02 At SCF step 5, forces are converged : for the second time, max diff in force= 6.329E-08 < toldff= 2.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -3.59646768E-03 sigma(3 2)= 3.35277159E-04 sigma(2 2)= -5.46089275E-03 sigma(3 1)= -2.29003063E-04 sigma(3 3)= -5.46089275E-03 sigma(2 1)= -2.29003063E-04 --- !ResultsGS iteration_state: {dtset: 3, timimage: 1, image: 4, itime: 2, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 3.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 3.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 3.0000000, ] lattice_lengths: [ 3.00000, 3.00000, 3.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 2.7000000E+01 convergence: {deltae: -5.111E-13, res2: 2.821E-12, residm: 4.600E-15, diffor: 6.329E-08, } etotal : -1.05267339E+00 entropy : 0.00000000E+00 fermie : 3.13534515E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -3.59646768E-03, -2.29003063E-04, -2.29003063E-04, ] - [ -2.29003063E-04, -5.46089275E-03, 3.35277159E-04, ] - [ -2.29003063E-04, 3.35277159E-04, -5.46089275E-03, ] pressure_GPa: 1.4238E+02 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H] - [ 5.4887E-01, 2.4944E-01, 2.4944E-01, H] cartesian_forces: # hartree/bohr - [ -1.24364452E-02, 1.79982221E-02, 1.79982221E-02, ] - [ 0.00000000E+00, -1.79982221E-02, -1.79982221E-02, ] force_length_stats: {min: 2.54533297E-02, max: 2.83290869E-02, mean: 2.68912083E-02, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.40505597 2 2.00000 2.43505551 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 1.64661780000000E+00 7.48306307523805E-01 7.48306307523805E-01 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 5.48872600000000E-01 2.49435435841268E-01 2.49435435841268E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.79982E-02 1.46955E-02 (free atoms) -1.24364452460668E-02 1.79982220664636E-02 1.79982220664636E-02 0.00000000000000E+00 -1.79982220664636E-02 -1.79982220664636E-02 Gradient of E wrt nuclear positions in reduced coordinates (gred) 3.73093357382004E-02 -5.39946661993908E-02 -5.39946661993908E-02 -0.00000000000000E+00 5.39946661993908E-02 5.39946661993908E-02 Total energy (etotal) [Ha]= -1.05267338784238E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-6.81158E-04 Relative =-6.47284E-04 --- Iteration: ( 3/20) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 3, timimage: 1, image: 4, itime: 3, icycle: 1, } solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, } tolerances: {toldff: 2.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.0591614114109 -1.059E+00 3.748E-08 2.810E+00 1.593E-03 1.593E-03 ETOT 2 -1.0592594798140 -9.807E-05 4.199E-11 6.075E-03 5.383E-03 3.790E-03 ETOT 3 -1.0592605973070 -1.117E-06 5.962E-09 4.605E-05 3.269E-04 4.116E-03 ETOT 4 -1.0592606088815 -1.157E-08 6.842E-11 5.588E-08 2.315E-05 4.140E-03 ETOT 5 -1.0592606088963 -1.478E-11 1.151E-13 6.987E-11 1.361E-07 4.140E-03 ETOT 6 -1.0592606088963 -1.377E-14 4.791E-17 1.192E-13 2.510E-08 4.140E-03 At SCF step 6, forces are converged : for the second time, max diff in force= 2.510E-08 < toldff= 2.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.47533070E-03 sigma(3 2)= 3.72909552E-05 sigma(2 2)= -5.82951740E-03 sigma(3 1)= -8.65794432E-05 sigma(3 3)= -5.82951740E-03 sigma(2 1)= -8.65794432E-05 --- !ResultsGS iteration_state: {dtset: 3, timimage: 1, image: 4, itime: 3, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 3.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 3.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 3.0000000, ] lattice_lengths: [ 3.00000, 3.00000, 3.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 2.7000000E+01 convergence: {deltae: -1.377E-14, res2: 1.192E-13, residm: 4.791E-17, diffor: 2.510E-08, } etotal : -1.05926061E+00 entropy : 0.00000000E+00 fermie : 2.68285554E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -4.47533070E-03, -8.65794432E-05, -8.65794432E-05, ] - [ -8.65794432E-05, -5.82951740E-03, 3.72909552E-05, ] - [ -8.65794432E-05, 3.72909552E-05, -5.82951740E-03, ] pressure_GPa: 1.5823E+02 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H] - [ 5.4887E-01, 1.5407E-01, 1.5407E-01, H] cartesian_forces: # hartree/bohr - [ -8.44772391E-03, 4.13968753E-03, 4.13968753E-03, ] - [ 0.00000000E+00, -4.13968753E-03, -4.13968753E-03, ] force_length_stats: {min: 5.85440225E-03, max: 1.02780380E-02, mean: 8.06622012E-03, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.46891251 2 2.00000 2.51268220 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 1.64661780000000E+00 4.62217640155602E-01 4.62217640155602E-01 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 5.48872600000000E-01 1.54072546718534E-01 1.54072546718534E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 4.13969E-03 3.38004E-03 (free atoms) -8.44772390856141E-03 4.13968753373569E-03 4.13968753373569E-03 0.00000000000000E+00 -4.13968753373569E-03 -4.13968753373569E-03 Gradient of E wrt nuclear positions in reduced coordinates (gred) 2.53431717256842E-02 -1.24190626012071E-02 -1.24190626012071E-02 -0.00000000000000E+00 1.24190626012071E-02 1.24190626012071E-02 Total energy (etotal) [Ha]= -1.05926060889632E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-6.58722E-03 Relative =-6.23809E-03 --- Iteration: ( 4/20) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 3, timimage: 1, image: 4, itime: 4, icycle: 1, } solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, } tolerances: {toldff: 2.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.0595907894004 -1.060E+00 1.030E-09 1.512E-01 1.852E-03 1.852E-03 ETOT 2 -1.0595965795345 -5.790E-06 5.591E-12 1.518E-04 2.612E-03 7.600E-04 ETOT 3 -1.0595966111951 -3.166E-08 2.064E-10 1.192E-06 9.701E-05 8.570E-04 ETOT 4 -1.0595966115188 -3.237E-10 1.302E-12 2.781E-09 6.288E-06 8.633E-04 ETOT 5 -1.0595966115197 -8.855E-13 6.644E-15 6.888E-12 3.482E-08 8.633E-04 ETOT 6 -1.0595966115197 -2.442E-15 1.080E-17 1.822E-14 1.014E-08 8.633E-04 At SCF step 6, forces are converged : for the second time, max diff in force= 1.014E-08 < toldff= 2.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.88079413E-03 sigma(3 2)= -9.08857638E-06 sigma(2 2)= -5.82685147E-03 sigma(3 1)= -3.14102455E-05 sigma(3 3)= -5.82685147E-03 sigma(2 1)= -3.14102455E-05 --- !ResultsGS iteration_state: {dtset: 3, timimage: 1, image: 4, itime: 4, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 3.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 3.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 3.0000000, ] lattice_lengths: [ 3.00000, 3.00000, 3.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 2.7000000E+01 convergence: {deltae: -2.442E-15, res2: 1.822E-14, residm: 1.080E-17, diffor: 1.014E-08, } etotal : -1.05959661E+00 entropy : 0.00000000E+00 fermie : 2.58076412E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -4.88079413E-03, -3.14102455E-05, -3.14102455E-05, ] - [ -3.14102455E-05, -5.82685147E-03, -9.08857638E-06, ] - [ -3.14102455E-05, -9.08857638E-06, -5.82685147E-03, ] pressure_GPa: 1.6215E+02 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H] - [ 5.4887E-01, 1.3127E-01, 1.3127E-01, H] cartesian_forces: # hartree/bohr - [ -5.43088748E-03, 8.63330097E-04, 8.63330097E-04, ] - [ 0.00000000E+00, -8.63330097E-04, -8.63330097E-04, ] force_length_stats: {min: 1.22093313E-03, max: 5.56643661E-03, mean: 3.39368487E-03, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.47878564 2 2.00000 2.54653370 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 1.64661780000000E+00 3.93811572609510E-01 3.93811572609510E-01 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 5.48872600000000E-01 1.31270524203170E-01 1.31270524203170E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 8.63330E-04 7.04906E-04 (free atoms) -5.43088748177064E-03 8.63330097317726E-04 8.63330097317726E-04 0.00000000000000E+00 -8.63330097317726E-04 -8.63330097317726E-04 Gradient of E wrt nuclear positions in reduced coordinates (gred) 1.62926624453119E-02 -2.58999029195318E-03 -2.58999029195318E-03 -0.00000000000000E+00 2.58999029195318E-03 2.58999029195318E-03 Total energy (etotal) [Ha]= -1.05959661151969E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-3.36003E-04 Relative =-3.17155E-04 --- Iteration: ( 5/20) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 3, timimage: 1, image: 4, itime: 5, icycle: 1, } solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, } tolerances: {toldff: 2.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.0596135320588 -1.060E+00 8.078E-11 1.593E-02 7.638E-04 7.638E-04 ETOT 2 -1.0596141905915 -6.585E-07 5.898E-13 1.533E-05 7.534E-04 1.037E-05 ETOT 3 -1.0596141938540 -3.262E-09 1.770E-11 1.341E-07 2.872E-05 1.835E-05 ETOT 4 -1.0596141938913 -3.734E-11 1.460E-13 2.559E-10 1.896E-06 2.025E-05 ETOT 5 -1.0596141938914 -7.483E-14 5.591E-16 7.295E-13 2.691E-09 2.024E-05 At SCF step 5, forces are converged : for the second time, max diff in force= 2.691E-09 < toldff= 2.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.01033570E-03 sigma(3 2)= -1.86716863E-05 sigma(2 2)= -5.82009817E-03 sigma(3 1)= -1.59682312E-05 sigma(3 3)= -5.82009817E-03 sigma(2 1)= -1.59682312E-05 --- !ResultsGS iteration_state: {dtset: 3, timimage: 1, image: 4, itime: 5, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 3.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 3.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 3.0000000, ] lattice_lengths: [ 3.00000, 3.00000, 3.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 2.7000000E+01 convergence: {deltae: -7.483E-14, res2: 7.295E-13, residm: 5.591E-16, diffor: 2.691E-09, } etotal : -1.05961419E+00 entropy : 0.00000000E+00 fermie : 2.55227142E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -5.01033570E-03, -1.59682312E-05, -1.59682312E-05, ] - [ -1.59682312E-05, -5.82009817E-03, -1.86716863E-05, ] - [ -1.59682312E-05, -1.86716863E-05, -5.82009817E-03, ] pressure_GPa: 1.6329E+02 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H] - [ 5.4887E-01, 1.2455E-01, 1.2455E-01, H] cartesian_forces: # hartree/bohr - [ -4.40274211E-03, 2.02448224E-05, 2.02448224E-05, ] - [ 0.00000000E+00, -2.02448224E-05, -2.02448224E-05, ] force_length_stats: {min: 2.86305024E-05, max: 4.40283520E-03, mean: 2.21573285E-03, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.48132409 2 2.00000 2.56120775 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 1.64661780000000E+00 3.73657178198539E-01 3.73657178198539E-01 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 5.48872600000000E-01 1.24552392732846E-01 1.24552392732846E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.02448E-05 1.65298E-05 (free atoms) -4.40274211118451E-03 2.02448223681600E-05 2.02448223681600E-05 0.00000000000000E+00 -2.02448223681600E-05 -2.02448223681600E-05 Gradient of E wrt nuclear positions in reduced coordinates (gred) 1.32082263335535E-02 -6.07344671044800E-05 -6.07344671044800E-05 -0.00000000000000E+00 6.07344671044800E-05 6.07344671044800E-05 Total energy (etotal) [Ha]= -1.05961419389136E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-1.75824E-05 Relative =-1.65933E-05 --- Iteration: ( 6/20) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 3, timimage: 1, image: 4, itime: 6, icycle: 1, } solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, } tolerances: {toldff: 2.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.0596142036408 -1.060E+00 5.304E-14 1.046E-05 1.914E-05 1.914E-05 ETOT 2 -1.0596142041050 -4.642E-10 3.728E-16 1.066E-08 1.840E-05 7.446E-07 ETOT 3 -1.0596142041073 -2.262E-12 1.129E-14 9.785E-11 7.177E-07 2.692E-08 ETOT 4 -1.0596142041073 -2.820E-14 1.681E-16 1.705E-13 4.739E-08 2.047E-08 At SCF step 4, forces are converged : for the second time, max diff in force= 4.739E-08 < toldff= 2.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.01362212E-03 sigma(3 2)= -1.88871269E-05 sigma(2 2)= -5.81989773E-03 sigma(3 1)= -1.55909013E-05 sigma(3 3)= -5.81989773E-03 sigma(2 1)= -1.55909013E-05 --- !ResultsGS iteration_state: {dtset: 3, timimage: 1, image: 4, itime: 6, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 3.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 3.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 3.0000000, ] lattice_lengths: [ 3.00000, 3.00000, 3.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 2.7000000E+01 convergence: {deltae: -2.820E-14, res2: 1.705E-13, residm: 1.681E-16, diffor: 4.739E-08, } etotal : -1.05961420E+00 entropy : 0.00000000E+00 fermie : 2.55156919E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -5.01362212E-03, -1.55909013E-05, -1.55909013E-05, ] - [ -1.55909013E-05, -5.81989773E-03, -1.88871269E-05, ] - [ -1.55909013E-05, -1.88871269E-05, -5.81989773E-03, ] pressure_GPa: 1.6332E+02 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H] - [ 5.4887E-01, 1.2438E-01, 1.2438E-01, H] cartesian_forces: # hartree/bohr - [ -4.37631524E-03, 2.04690295E-08, 2.04690295E-08, ] - [ 0.00000000E+00, -2.04690295E-08, -2.04690295E-08, ] force_length_stats: {min: 2.89475792E-08, max: 4.37631524E-03, mean: 2.18817209E-03, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.48138552 2 2.00000 2.56120148 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 1.64661780000000E+00 3.73152769773536E-01 3.73152769773536E-01 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 5.48872600000000E-01 1.24384256591179E-01 1.24384256591179E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.04690E-08 1.67129E-08 (free atoms) -4.37631523857081E-03 2.04690295460266E-08 2.04690295460266E-08 0.00000000000000E+00 -2.04690295460266E-08 -2.04690295460266E-08 Gradient of E wrt nuclear positions in reduced coordinates (gred) 1.31289457157124E-02 -6.14070886380799E-08 -6.14070886380799E-08 -0.00000000000000E+00 6.14070886380799E-08 6.14070886380799E-08 Total energy (etotal) [Ha]= -1.05961420410733E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-1.02160E-08 Relative =-9.64121E-09 At Broyd/MD step 6, gradients are converged : max grad (force/stress) = 2.0469E-08 < tolmxf= 2.0000E-05 ha/bohr (free atoms) ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 75.345E-18; max= 16.813E-17 reduced coordinates (array xred) for 2 atoms 0.000000000000 0.000000000000 0.000000000000 0.548872600000 0.124384256591 0.124384256591 rms dE/dt= 5.3599E-03; max dE/dt= 1.3129E-02; dE/dt below (all hartree) 1 0.013128945716 -0.000000061407 -0.000000061407 2 -0.000000000000 0.000000061407 0.000000061407 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 2 0.87135261101861 0.19746394108639 0.19746394108639 cartesian forces (hartree/bohr) at end: 1 -0.00218815761929 0.00000002046903 0.00000002046903 2 0.00218815761929 -0.00000002046903 -0.00000002046903 frms,max,avg= 1.2633334E-03 2.1881576E-03 -2.188E-03 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.11251957937344 0.00000105255973 0.00000105255973 2 0.11251957937344 -0.00000105255973 -0.00000105255973 frms,max,avg= 6.4963209E-02 1.1251958E-01 -1.125E-01 0.000E+00 0.000E+00 e/A length scales= 3.000000000000 3.000000000000 3.000000000000 bohr = 1.587531625770 1.587531625770 1.587531625770 angstroms Fermi (or HOMO) energy (hartree) = 0.25516 Average Vxc (hartree)= -0.44968 Eigenvalues (hartree) for nkpt= 20 k points: kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord) -0.45177 prteigrs : prtvol=0 or 1, do not print more k-points. --- !EnergyTerms iteration_state : {dtset: 3, timimage: 1, image: 4, itime: 6, icycle: 1, } comment : Components of total free energy in Hartree kinetic : 1.37723375971980E+00 hartree : 1.00184656063720E-01 xc : -7.90141298376248E-01 Ewald energy : -1.01730630043213E+00 psp_core : 6.22030071870939E-03 local_psp : -7.35805321801179E-01 non_local_psp : 0.00000000000000E+00 total_energy : -1.05961420410733E+00 total_energy_eV : -2.88335688514730E+01 band_energy : -1.91096877348457E-01 ... rms coord change= 7.5779E-02 atom, delta coord (reduced): 1 0.000000000000 0.000000000000 0.000000000000 2 0.000000000000 -0.131252743409 -0.131252743409 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.01362212E-03 sigma(3 2)= -1.88871269E-05 sigma(2 2)= -5.81989773E-03 sigma(3 1)= -1.55909013E-05 sigma(3 3)= -5.81989773E-03 sigma(2 1)= -1.55909013E-05 -Cartesian components of stress tensor (GPa) [Pressure= 1.6332E+02 GPa] - sigma(1 1)= -1.47505831E+02 sigma(3 2)= -5.55678364E-01 - sigma(2 2)= -1.71227274E+02 sigma(3 1)= -4.58700075E-01 - sigma(3 3)= -1.71227274E+02 sigma(2 1)= -4.58700075E-01 -------------------------------------------------------------------------------- IMAGE COPY - CELL # 5/ 6 -------------------------------------------------------------------------------- Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000 R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000 R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333 Unit cell volume ucvol= 2.7000000E+01 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12 ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429 getcut : COMMENT - Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2 is sufficient for exact treatment of convolution. Such a large boxcut is a waste : you could raise ecut e.g. ecut= 19.739209 Hartrees makes boxcut=2 -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598 ================================================================================ === [ionmov= 3] Broyden-Fletcher-Goldfard-Shanno method (forces,Tot energy) ================================================================================ --- Iteration: ( 1/20) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 3, timimage: 1, image: 5, itime: 1, icycle: 1, } solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, } tolerances: {toldff: 2.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.0567674730061 -1.057E+00 1.007E-06 1.044E+00 1.862E-02 1.862E-02 ETOT 2 -1.0576516439262 -8.842E-04 7.854E-10 5.035E-03 1.205E-03 1.741E-02 ETOT 3 -1.0576533420181 -1.698E-06 8.315E-09 3.991E-05 2.098E-05 1.739E-02 ETOT 4 -1.0576533531458 -1.113E-08 7.530E-11 1.021E-08 7.245E-06 1.738E-02 ETOT 5 -1.0576533531484 -2.534E-12 8.950E-15 2.659E-12 6.031E-07 1.738E-02 ETOT 6 -1.0576533531484 -2.442E-15 1.154E-17 1.552E-15 6.162E-09 1.738E-02 At SCF step 6, forces are converged : for the second time, max diff in force= 6.162E-09 < toldff= 2.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.52252090E-03 sigma(3 2)= 3.37475723E-04 sigma(2 2)= -5.33044383E-03 sigma(3 1)= -4.04072157E-04 sigma(3 3)= -5.33044383E-03 sigma(2 1)= -4.04072157E-04 --- !ResultsGS iteration_state: {dtset: 3, timimage: 1, image: 5, itime: 1, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 3.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 3.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 3.0000000, ] lattice_lengths: [ 3.00000, 3.00000, 3.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 2.7000000E+01 convergence: {deltae: -2.442E-15, res2: 1.552E-15, residm: 1.154E-17, diffor: 6.162E-09, } etotal : -1.05765335E+00 entropy : 0.00000000E+00 fermie : 2.97445024E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -4.52252090E-03, -4.04072157E-04, -4.04072157E-04, ] - [ -4.04072157E-04, -5.33044383E-03, 3.37475723E-04, ] - [ -4.04072157E-04, 3.37475723E-04, -5.33044383E-03, ] pressure_GPa: 1.4890E+02 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H] - [ 6.4662E-01, 2.5564E-01, 2.5564E-01, H] cartesian_forces: # hartree/bohr - [ -2.15075654E-02, 1.73840832E-02, 1.73840832E-02, ] - [ 0.00000000E+00, -1.73840832E-02, -1.73840832E-02, ] force_length_stats: {min: 2.45848062E-02, max: 3.26647832E-02, mean: 2.86247947E-02, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.39851075 2 2.00000 2.42359944 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 1.93985340000000E+00 7.66911000000000E-01 7.66911000000000E-01 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 6.46617800000000E-01 2.55637000000000E-01 2.55637000000000E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.73841E-02 1.41940E-02 (free atoms) -2.15075653929351E-02 1.73840831537392E-02 1.73840831537392E-02 0.00000000000000E+00 -1.73840831537392E-02 -1.73840831537392E-02 Gradient of E wrt nuclear positions in reduced coordinates (gred) 6.45226961788054E-02 -5.21522494612177E-02 -5.21522494612177E-02 -0.00000000000000E+00 5.21522494612177E-02 5.21522494612177E-02 Total energy (etotal) [Ha]= -1.05765335314837E+00 --- Iteration: ( 2/20) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 3, timimage: 1, image: 5, itime: 2, icycle: 1, } solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, } tolerances: {toldff: 2.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.0582365181598 -1.058E+00 1.654E-10 1.250E-02 1.547E-02 1.547E-02 ETOT 2 -1.0582372220263 -7.039E-07 2.843E-13 9.204E-06 6.892E-04 1.616E-02 ETOT 3 -1.0582372246795 -2.653E-09 2.582E-11 7.022E-08 2.211E-05 1.618E-02 ETOT 4 -1.0582372247081 -2.860E-11 3.007E-13 3.933E-10 1.285E-06 1.618E-02 ETOT 5 -1.0582372247084 -2.358E-13 1.614E-15 2.085E-12 3.749E-08 1.618E-02 At SCF step 5, forces are converged : for the second time, max diff in force= 3.749E-08 < toldff= 2.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.56839244E-03 sigma(3 2)= 3.07043249E-04 sigma(2 2)= -5.37934786E-03 sigma(3 1)= -3.78696488E-04 sigma(3 3)= -5.37934786E-03 sigma(2 1)= -3.78696488E-04 --- !ResultsGS iteration_state: {dtset: 3, timimage: 1, image: 5, itime: 2, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 3.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 3.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 3.0000000, ] lattice_lengths: [ 3.00000, 3.00000, 3.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 2.7000000E+01 convergence: {deltae: -2.358E-13, res2: 2.085E-12, residm: 1.614E-15, diffor: 3.749E-08, } etotal : -1.05823722E+00 entropy : 0.00000000E+00 fermie : 2.93969821E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -4.56839244E-03, -3.78696488E-04, -3.78696488E-04, ] - [ -3.78696488E-04, -5.37934786E-03, 3.07043249E-04, ] - [ -3.78696488E-04, 3.07043249E-04, -5.37934786E-03, ] pressure_GPa: 1.5031E+02 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H] - [ 6.4662E-01, 2.4984E-01, 2.4984E-01, H] cartesian_forces: # hartree/bohr - [ -2.07144702E-02, 1.61822764E-02, 1.61822764E-02, ] - [ 0.00000000E+00, -1.61822764E-02, -1.61822764E-02, ] force_length_stats: {min: 2.28851948E-02, max: 3.08678055E-02, mean: 2.68765001E-02, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.40151281 2 2.00000 2.42768175 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 1.93985340000000E+00 7.49526916846261E-01 7.49526916846261E-01 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 6.46617800000000E-01 2.49842305615420E-01 2.49842305615420E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.61823E-02 1.32128E-02 (free atoms) -2.07144702448726E-02 1.61822764025388E-02 1.61822764025388E-02 0.00000000000000E+00 -1.61822764025388E-02 -1.61822764025388E-02 Gradient of E wrt nuclear positions in reduced coordinates (gred) 6.21434107346177E-02 -4.85468292076164E-02 -4.85468292076164E-02 -0.00000000000000E+00 4.85468292076164E-02 4.85468292076164E-02 Total energy (etotal) [Ha]= -1.05823722470837E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-5.83872E-04 Relative =-5.51892E-04 --- Iteration: ( 3/20) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 3, timimage: 1, image: 5, itime: 3, icycle: 1, } solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, } tolerances: {toldff: 2.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.0609912146131 -1.061E+00 2.425E-08 7.109E-01 3.575E-03 3.575E-03 ETOT 2 -1.0610172753191 -2.606E-05 4.655E-11 7.351E-04 4.361E-03 7.865E-04 ETOT 3 -1.0610174105997 -1.353E-07 1.080E-09 5.182E-06 1.770E-04 9.635E-04 ETOT 4 -1.0610174118226 -1.223E-09 3.186E-12 1.526E-08 1.104E-05 9.745E-04 ETOT 5 -1.0610174118282 -5.549E-12 4.823E-14 3.531E-11 1.678E-07 9.747E-04 ETOT 6 -1.0610174118282 -1.488E-14 1.092E-16 1.558E-13 1.287E-08 9.747E-04 At SCF step 6, forces are converged : for the second time, max diff in force= 1.287E-08 < toldff= 2.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.38796800E-03 sigma(3 2)= -3.30718184E-05 sigma(2 2)= -5.74526487E-03 sigma(3 1)= 1.56377156E-05 sigma(3 3)= -5.74526487E-03 sigma(2 1)= 1.56377156E-05 --- !ResultsGS iteration_state: {dtset: 3, timimage: 1, image: 5, itime: 3, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 3.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 3.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 3.0000000, ] lattice_lengths: [ 3.00000, 3.00000, 3.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 2.7000000E+01 convergence: {deltae: -1.488E-14, res2: 1.558E-13, residm: 1.092E-16, diffor: 1.287E-08, } etotal : -1.06101741E+00 entropy : 0.00000000E+00 fermie : 2.61554192E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -5.38796800E-03, 1.56377156E-05, 1.56377156E-05, ] - [ 1.56377156E-05, -5.74526487E-03, -3.30718184E-05, ] - [ 1.56377156E-05, -3.30718184E-05, -5.74526487E-03, ] pressure_GPa: 1.6553E+02 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H] - [ 6.4662E-01, 1.9983E-01, 1.9983E-01, H] cartesian_forces: # hartree/bohr - [ -4.87540169E-03, 9.74696697E-04, 9.74696697E-04, ] - [ 0.00000000E+00, -9.74696697E-04, -9.74696697E-04, ] force_length_stats: {min: 1.37842929E-03, max: 5.06651842E-03, mean: 3.22247386E-03, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.42192951 2 2.00000 2.46449512 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 1.93985340000000E+00 5.99494872804673E-01 5.99494872804673E-01 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 6.46617800000000E-01 1.99831624268224E-01 1.99831624268224E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 9.74697E-04 7.95837E-04 (free atoms) -4.87540168883046E-03 9.74696696597928E-04 9.74696696597928E-04 0.00000000000000E+00 -9.74696696597928E-04 -9.74696696597928E-04 Gradient of E wrt nuclear positions in reduced coordinates (gred) 1.46262050664914E-02 -2.92409008979378E-03 -2.92409008979378E-03 -0.00000000000000E+00 2.92409008979378E-03 2.92409008979378E-03 Total energy (etotal) [Ha]= -1.06101741182817E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-2.78019E-03 Relative =-2.62374E-03 --- Iteration: ( 4/20) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 3, timimage: 1, image: 5, itime: 4, icycle: 1, } solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, } tolerances: {toldff: 2.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.0610247164442 -1.061E+00 5.712E-11 2.304E-03 2.474E-04 2.474E-04 ETOT 2 -1.0610248633967 -1.470E-07 2.397E-13 1.835E-06 2.663E-04 1.895E-05 ETOT 3 -1.0610248637786 -3.819E-10 3.036E-12 1.653E-08 9.755E-06 2.871E-05 ETOT 4 -1.0610248637836 -4.985E-12 3.570E-14 4.597E-11 5.854E-07 2.929E-05 ETOT 5 -1.0610248637836 -1.554E-14 1.275E-16 2.316E-13 4.399E-09 2.930E-05 At SCF step 5, forces are converged : for the second time, max diff in force= 4.399E-09 < toldff= 2.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.45232511E-03 sigma(3 2)= -5.12256347E-05 sigma(2 2)= -5.75929329E-03 sigma(3 1)= 4.29206083E-05 sigma(3 3)= -5.75929329E-03 sigma(2 1)= 4.29206083E-05 --- !ResultsGS iteration_state: {dtset: 3, timimage: 1, image: 5, itime: 4, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 3.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 3.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 3.0000000, ] lattice_lengths: [ 3.00000, 3.00000, 3.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 2.7000000E+01 convergence: {deltae: -1.554E-14, res2: 2.316E-13, residm: 1.275E-16, diffor: 4.399E-09, } etotal : -1.06102486E+00 entropy : 0.00000000E+00 fermie : 2.59883557E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -5.45232511E-03, 4.29206083E-05, 4.29206083E-05, ] - [ 4.29206083E-05, -5.75929329E-03, -5.12256347E-05, ] - [ 4.29206083E-05, -5.12256347E-05, -5.75929329E-03, ] pressure_GPa: 1.6643E+02 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H] - [ 6.4662E-01, 1.9736E-01, 1.9736E-01, H] cartesian_forces: # hartree/bohr - [ -3.56351362E-03, 2.92979281E-05, 2.92979281E-05, ] - [ 0.00000000E+00, -2.92979281E-05, -2.92979281E-05, ] force_length_stats: {min: 4.14335272E-05, max: 3.56375449E-03, mean: 1.80259401E-03, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.42269033 2 2.00000 2.48197412 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 1.93985340000000E+00 5.92089719983109E-01 5.92089719983109E-01 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 6.46617800000000E-01 1.97363239994370E-01 1.97363239994370E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.92979E-05 2.39217E-05 (free atoms) -3.56351362372888E-03 2.92979280553613E-05 2.92979280553613E-05 0.00000000000000E+00 -2.92979280553613E-05 -2.92979280553613E-05 Gradient of E wrt nuclear positions in reduced coordinates (gred) 1.06905408711866E-02 -8.78937841660840E-05 -8.78937841660840E-05 -0.00000000000000E+00 8.78937841660840E-05 8.78937841660840E-05 Total energy (etotal) [Ha]= -1.06102486378358E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-7.45196E-06 Relative =-7.02338E-06 --- Iteration: ( 5/20) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 3, timimage: 1, image: 5, itime: 5, icycle: 1, } solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, } tolerances: {toldff: 2.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.0610248703109 -1.061E+00 5.438E-14 2.268E-06 8.474E-06 8.474E-06 ETOT 2 -1.0610248704561 -1.452E-10 2.335E-16 1.806E-09 8.154E-06 3.194E-07 ETOT 3 -1.0610248704565 -3.724E-13 2.993E-15 1.650E-11 3.020E-07 1.744E-08 ETOT 4 -1.0610248704565 -8.438E-15 3.606E-17 4.448E-14 1.818E-08 7.364E-10 At SCF step 4, forces are converged : for the second time, max diff in force= 1.818E-08 < toldff= 2.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.45434514E-03 sigma(3 2)= -5.17824930E-05 sigma(2 2)= -5.75971653E-03 sigma(3 1)= 4.37697348E-05 sigma(3 3)= -5.75971653E-03 sigma(2 1)= 4.37697348E-05 --- !ResultsGS iteration_state: {dtset: 3, timimage: 1, image: 5, itime: 5, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 3.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 3.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 3.0000000, ] lattice_lengths: [ 3.00000, 3.00000, 3.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 2.7000000E+01 convergence: {deltae: -8.438E-15, res2: 4.448E-14, residm: 3.606E-17, diffor: 1.818E-08, } etotal : -1.06102487E+00 entropy : 0.00000000E+00 fermie : 2.59832133E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -5.45434514E-03, 4.37697348E-05, 4.37697348E-05, ] - [ 4.37697348E-05, -5.75971653E-03, -5.17824930E-05, ] - [ 4.37697348E-05, -5.17824930E-05, -5.75971653E-03, ] pressure_GPa: 1.6646E+02 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H] - [ 6.4662E-01, 1.9729E-01, 1.9729E-01, H] cartesian_forces: # hartree/bohr - [ -3.52223357E-03, 7.36401414E-10, 7.36401414E-10, ] - [ 0.00000000E+00, -7.36401414E-10, -7.36401414E-10, ] force_length_stats: {min: 1.04142887E-09, max: 3.52223357E-03, mean: 1.76111731E-03, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.42271339 2 2.00000 2.48042802 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 1.93985340000000E+00 5.91861968874197E-01 5.91861968874197E-01 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 6.46617800000000E-01 1.97287322958066E-01 1.97287322958066E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 7.36401E-10 6.01269E-10 (free atoms) -3.52223357423160E-03 7.36401414095591E-10 7.36401414095591E-10 0.00000000000000E+00 -7.36401414095591E-10 -7.36401414095591E-10 Gradient of E wrt nuclear positions in reduced coordinates (gred) 1.05667007226948E-02 -2.20920424228677E-09 -2.20920424228677E-09 -0.00000000000000E+00 2.20920424228677E-09 2.20920424228677E-09 Total energy (etotal) [Ha]= -1.06102487045648E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-6.67291E-09 Relative =-6.28912E-09 At Broyd/MD step 5, gradients are converged : max grad (force/stress) = 7.3640E-10 < tolmxf= 2.0000E-05 ha/bohr (free atoms) ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 20.250E-18; max= 36.055E-18 reduced coordinates (array xred) for 2 atoms 0.000000000000 0.000000000000 0.000000000000 0.646617800000 0.197287322958 0.197287322958 rms dE/dt= 4.3138E-03; max dE/dt= 1.0567E-02; dE/dt below (all hartree) 1 0.010566700723 -0.000000002209 -0.000000002209 2 -0.000000000000 0.000000002209 0.000000002209 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 2 1.02652620728582 0.31319986455943 0.31319986455943 cartesian forces (hartree/bohr) at end: 1 -0.00176111678712 0.00000000073640 0.00000000073640 2 0.00176111678712 -0.00000000073640 -0.00000000073640 frms,max,avg= 1.0167813E-03 1.7611168E-03 -1.761E-03 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.09056025871596 0.00000003786728 0.00000003786728 2 0.09056025871596 -0.00000003786728 -0.00000003786728 frms,max,avg= 5.2284990E-02 9.0560259E-02 -9.056E-02 0.000E+00 0.000E+00 e/A length scales= 3.000000000000 3.000000000000 3.000000000000 bohr = 1.587531625770 1.587531625770 1.587531625770 angstroms Fermi (or HOMO) energy (hartree) = 0.25983 Average Vxc (hartree)= -0.44963 Eigenvalues (hartree) for nkpt= 20 k points: kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord) -0.44711 prteigrs : prtvol=0 or 1, do not print more k-points. --- !EnergyTerms iteration_state : {dtset: 3, timimage: 1, image: 5, itime: 5, icycle: 1, } comment : Components of total free energy in Hartree kinetic : 1.39218895652661E+00 hartree : 1.03881589390397E-01 xc : -7.92658074318102E-01 Ewald energy : -1.02446847538894E+00 psp_core : 6.22030071870939E-03 local_psp : -7.46189167385155E-01 non_local_psp : 0.00000000000000E+00 total_energy : -1.06102487045648E+00 total_energy_eV : -2.88719550349982E+01 band_energy : -1.82464518413994E-01 ... rms coord change= 3.3688E-02 atom, delta coord (reduced): 1 0.000000000000 0.000000000000 0.000000000000 2 0.000000000000 -0.058349677042 -0.058349677042 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.45434514E-03 sigma(3 2)= -5.17824930E-05 sigma(2 2)= -5.75971653E-03 sigma(3 1)= 4.37697348E-05 sigma(3 3)= -5.75971653E-03 sigma(2 1)= 4.37697348E-05 -Cartesian components of stress tensor (GPa) [Pressure= 1.6646E+02 GPa] - sigma(1 1)= -1.60472347E+02 sigma(3 2)= -1.52349329E+00 - sigma(2 2)= -1.69456682E+02 sigma(3 1)= 1.28774984E+00 - sigma(3 3)= -1.69456682E+02 sigma(2 1)= 1.28774984E+00 -------------------------------------------------------------------------------- IMAGE COPY - CELL # 6/ 6 -------------------------------------------------------------------------------- Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000 R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000 R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333 Unit cell volume ucvol= 2.7000000E+01 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12 ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429 getcut : COMMENT - Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2 is sufficient for exact treatment of convolution. Such a large boxcut is a waste : you could raise ecut e.g. ecut= 19.739209 Hartrees makes boxcut=2 -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598 ================================================================================ === [ionmov= 3] Broyden-Fletcher-Goldfard-Shanno method (forces,Tot energy) ================================================================================ --- Iteration: ( 1/20) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 3, timimage: 1, image: 6, itime: 1, icycle: 1, } solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, } tolerances: {toldff: 2.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.0597991460615 -1.060E+00 6.426E-07 1.855E+00 4.101E-03 4.101E-03 ETOT 2 -1.0614822684105 -1.683E-03 4.425E-10 7.343E-03 3.987E-03 1.146E-04 ETOT 3 -1.0614839800225 -1.712E-06 3.214E-09 1.029E-04 8.438E-05 3.023E-05 ETOT 4 -1.0614840094681 -2.945E-08 1.402E-10 2.041E-08 2.719E-05 3.034E-06 ETOT 5 -1.0614840094725 -4.397E-12 1.468E-14 6.193E-12 6.643E-07 2.370E-06 ETOT 6 -1.0614840094725 2.220E-15 8.010E-18 6.166E-15 6.970E-09 2.363E-06 At SCF step 6, forces are converged : for the second time, max diff in force= 6.970E-09 < toldff= 2.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.68214884E-03 sigma(3 2)= -9.98371229E-05 sigma(2 2)= -5.68214884E-03 sigma(3 1)= 9.98371230E-05 sigma(3 3)= -5.68214884E-03 sigma(2 1)= 9.98371230E-05 --- !ResultsGS iteration_state: {dtset: 3, timimage: 1, image: 6, itime: 1, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 3.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 3.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 3.0000000, ] lattice_lengths: [ 3.00000, 3.00000, 3.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 2.7000000E+01 convergence: {deltae: 2.220E-15, res2: 6.166E-15, residm: 8.010E-18, diffor: 6.970E-09, } etotal : -1.06148401E+00 entropy : 0.00000000E+00 fermie : 2.60507877E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -5.68214884E-03, 9.98371230E-05, 9.98371230E-05, ] - [ 9.98371230E-05, -5.68214884E-03, -9.98371229E-05, ] - [ 9.98371230E-05, -9.98371229E-05, -5.68214884E-03, ] pressure_GPa: 1.6717E+02 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H] - [ 7.4436E-01, 2.5564E-01, 2.5564E-01, H] cartesian_forces: # hartree/bohr - [ -2.36279599E-06, 2.36279836E-06, 2.36279836E-06, ] - [ 0.00000000E+00, -2.36279836E-06, -2.36279836E-06, ] force_length_stats: {min: 3.34150148E-06, max: 4.09248544E-06, mean: 3.71699346E-06, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.39892037 2 2.00000 2.41558242 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.23308900000000E+00 7.66911000000000E-01 7.66911000000000E-01 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 7.44363000000000E-01 2.55637000000000E-01 2.55637000000000E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.36280E-06 1.92922E-06 (free atoms) -2.36279598752157E-06 2.36279835822594E-06 2.36279835822594E-06 0.00000000000000E+00 -2.36279835822594E-06 -2.36279835822594E-06 Gradient of E wrt nuclear positions in reduced coordinates (gred) 7.08838796256471E-06 -7.08839507467782E-06 -7.08839507467782E-06 -0.00000000000000E+00 7.08839507467782E-06 7.08839507467782E-06 Total energy (etotal) [Ha]= -1.06148400947252E+00 At Broyd/MD step 1, gradients are converged : max grad (force/stress) = 2.3628E-06 < tolmxf= 2.0000E-05 ha/bohr (free atoms) ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 29.966E-19; max= 80.105E-19 reduced coordinates (array xred) for 2 atoms 0.000000000000 0.000000000000 0.000000000000 0.744363000000 0.255637000000 0.255637000000 rms dE/dt= 6.4708E-06; max dE/dt= 7.0884E-06; dE/dt below (all hartree) 1 0.000007088388 -0.000007088395 -0.000007088395 2 -0.000000000000 0.000007088395 0.000007088395 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 2 1.18169980355303 0.40583182221697 0.40583182221697 cartesian forces (hartree/bohr) at end: 1 -0.00000118139799 0.00000236279836 0.00000236279836 2 0.00000118139799 -0.00000236279836 -0.00000236279836 frms,max,avg= 2.0462432E-06 2.3627984E-06 -1.181E-06 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00006074992229 0.00012149996649 0.00012149996649 2 0.00006074992229 -0.00012149996649 -0.00012149996649 frms,max,avg= 1.0522205E-04 1.2149997E-04 -6.075E-05 0.000E+00 0.000E+00 e/A length scales= 3.000000000000 3.000000000000 3.000000000000 bohr = 1.587531625770 1.587531625770 1.587531625770 angstroms Fermi (or HOMO) energy (hartree) = 0.26051 Average Vxc (hartree)= -0.44952 Eigenvalues (hartree) for nkpt= 20 k points: kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord) -0.44565 prteigrs : prtvol=0 or 1, do not print more k-points. --- !EnergyTerms iteration_state : {dtset: 3, timimage: 1, image: 6, itime: 1, icycle: 1, } comment : Components of total free energy in Hartree kinetic : 1.39869327659640E+00 hartree : 1.05641568135704E-01 xc : -7.93850350853779E-01 Ewald energy : -1.02549460571959E+00 psp_core : 6.22030071870939E-03 local_psp : -7.52694198349960E-01 non_local_psp : 0.00000000000000E+00 total_energy : -1.06148400947252E+00 total_energy_eV : -2.88844488430087E+01 band_energy : -1.80523037240384E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.68214884E-03 sigma(3 2)= -9.98371229E-05 sigma(2 2)= -5.68214884E-03 sigma(3 1)= 9.98371230E-05 sigma(3 3)= -5.68214884E-03 sigma(2 1)= 9.98371230E-05 -Cartesian components of stress tensor (GPa) [Pressure= 1.6717E+02 GPa] - sigma(1 1)= -1.67174562E+02 sigma(3 2)= -2.93730907E+00 - sigma(2 2)= -1.67174562E+02 sigma(3 1)= 2.93730908E+00 - sigma(3 3)= -1.67174562E+02 sigma(2 1)= 2.93730908E+00 ================================================================================ == DATASET 4 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 4, } dimensions: {natom: 2, nkpt: 20, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 78, } cutoff_energies: {ecut: 15.0, pawecutdg: -1.0, } electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 3, optcell: 0, iscf: 7, paral_kgb: 0, } ... Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) ================================================================================ IMAGE COPY FOR 1 TIME STEP ================================================================================ -------------------------------------------------------------------------------- IMAGE COPY - CELL # 1/ 6 -------------------------------------------------------------------------------- Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000 R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000 R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333 Unit cell volume ucvol= 2.7000000E+01 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12 ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429 getcut : COMMENT - Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2 is sufficient for exact treatment of convolution. Such a large boxcut is a waste : you could raise ecut e.g. ecut= 19.739209 Hartrees makes boxcut=2 -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598 ================================================================================ === [ionmov= 3] Broyden-Fletcher-Goldfard-Shanno method (forces,Tot energy) ================================================================================ --- Iteration: ( 1/20) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 4, timimage: 1, image: 1, itime: 1, icycle: 1, } solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, } tolerances: {toldff: 2.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.0597986410181 -1.060E+00 8.238E-07 1.855E+00 4.103E-03 4.103E-03 ETOT 2 -1.0614822690807 -1.684E-03 4.427E-10 7.343E-03 3.988E-03 1.145E-04 ETOT 3 -1.0614839800090 -1.711E-06 3.218E-09 1.030E-04 8.429E-05 3.022E-05 ETOT 4 -1.0614840094681 -2.946E-08 1.402E-10 2.040E-08 2.719E-05 3.035E-06 ETOT 5 -1.0614840094725 -4.392E-12 1.464E-14 6.182E-12 6.648E-07 2.370E-06 ETOT 6 -1.0614840094725 -2.220E-15 7.939E-18 6.132E-15 6.945E-09 2.363E-06 At SCF step 6, forces are converged : for the second time, max diff in force= 6.945E-09 < toldff= 2.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.68214884E-03 sigma(3 2)= -9.98371227E-05 sigma(2 2)= -5.68214884E-03 sigma(3 1)= -9.98371228E-05 sigma(3 3)= -5.68214884E-03 sigma(2 1)= -9.98371228E-05 --- !ResultsGS iteration_state: {dtset: 4, timimage: 1, image: 1, itime: 1, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 3.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 3.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 3.0000000, ] lattice_lengths: [ 3.00000, 3.00000, 3.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 2.7000000E+01 convergence: {deltae: -2.220E-15, res2: 6.132E-15, residm: 7.939E-18, diffor: 6.945E-09, } etotal : -1.06148401E+00 entropy : 0.00000000E+00 fermie : 2.60507877E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -5.68214884E-03, -9.98371228E-05, -9.98371228E-05, ] - [ -9.98371228E-05, -5.68214884E-03, -9.98371227E-05, ] - [ -9.98371228E-05, -9.98371227E-05, -5.68214884E-03, ] pressure_GPa: 1.6717E+02 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H] - [ 2.5564E-01, 2.5564E-01, 2.5564E-01, H] cartesian_forces: # hartree/bohr - [ 2.36279750E-06, 2.36279995E-06, 2.36279995E-06, ] - [ 0.00000000E+00, -2.36279995E-06, -2.36279995E-06, ] force_length_stats: {min: 3.34150373E-06, max: 4.09248814E-06, mean: 3.71699593E-06, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.39892037 2 2.00000 2.41558242 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 7.66911000000000E-01 7.66911000000000E-01 7.66911000000000E-01 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.55637000000000E-01 2.55637000000000E-01 2.55637000000000E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.36280E-06 1.92922E-06 (free atoms) 2.36279749587211E-06 2.36279994549306E-06 2.36279994549306E-06 0.00000000000000E+00 -2.36279994549306E-06 -2.36279994549306E-06 Gradient of E wrt nuclear positions in reduced coordinates (gred) -7.08839248761634E-06 -7.08839983647918E-06 -7.08839983647918E-06 -0.00000000000000E+00 7.08839983647918E-06 7.08839983647918E-06 Total energy (etotal) [Ha]= -1.06148400947253E+00 At Broyd/MD step 1, gradients are converged : max grad (force/stress) = 2.3628E-06 < tolmxf= 2.0000E-05 ha/bohr (free atoms) ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 29.520E-19; max= 79.386E-19 reduced coordinates (array xred) for 2 atoms 0.000000000000 0.000000000000 0.000000000000 0.255637000000 0.255637000000 0.255637000000 rms dE/dt= 6.4708E-06; max dE/dt= 7.0884E-06; dE/dt below (all hartree) 1 -0.000007088392 -0.000007088400 -0.000007088400 2 -0.000000000000 0.000007088400 0.000007088400 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 2 0.40583182221697 0.40583182221697 0.40583182221697 cartesian forces (hartree/bohr) at end: 1 0.00000118139875 0.00000236279995 0.00000236279995 2 -0.00000118139875 -0.00000236279995 -0.00000236279995 frms,max,avg= 2.0462445E-06 2.3627999E-06 1.181E-06 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 0.00006074996107 0.00012150004811 0.00012150004811 2 -0.00006074996107 -0.00012150004811 -0.00012150004811 frms,max,avg= 1.0522212E-04 1.2150005E-04 6.075E-05 0.000E+00 0.000E+00 e/A length scales= 3.000000000000 3.000000000000 3.000000000000 bohr = 1.587531625770 1.587531625770 1.587531625770 angstroms Fermi (or HOMO) energy (hartree) = 0.26051 Average Vxc (hartree)= -0.44952 Eigenvalues (hartree) for nkpt= 20 k points: kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord) -0.44462 prteigrs : prtvol=0 or 1, do not print more k-points. --- !EnergyTerms iteration_state : {dtset: 4, timimage: 1, image: 1, itime: 1, icycle: 1, } comment : Components of total free energy in Hartree kinetic : 1.39869327661040E+00 hartree : 1.05641568140405E-01 xc : -7.93850350856755E-01 Ewald energy : -1.02549460571959E+00 psp_core : 6.22030071870939E-03 local_psp : -7.52694198365695E-01 non_local_psp : 0.00000000000000E+00 total_energy : -1.06148400947253E+00 total_energy_eV : -2.88844488430088E+01 band_energy : -1.80523037287060E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.68214884E-03 sigma(3 2)= -9.98371227E-05 sigma(2 2)= -5.68214884E-03 sigma(3 1)= -9.98371228E-05 sigma(3 3)= -5.68214884E-03 sigma(2 1)= -9.98371228E-05 -Cartesian components of stress tensor (GPa) [Pressure= 1.6717E+02 GPa] - sigma(1 1)= -1.67174562E+02 sigma(3 2)= -2.93730907E+00 - sigma(2 2)= -1.67174563E+02 sigma(3 1)= -2.93730907E+00 - sigma(3 3)= -1.67174563E+02 sigma(2 1)= -2.93730907E+00 -------------------------------------------------------------------------------- IMAGE COPY - CELL # 2/ 6 -------------------------------------------------------------------------------- Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000 R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000 R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333 Unit cell volume ucvol= 2.7000000E+01 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12 ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429 getcut : COMMENT - Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2 is sufficient for exact treatment of convolution. Such a large boxcut is a waste : you could raise ecut e.g. ecut= 19.739209 Hartrees makes boxcut=2 -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598 ================================================================================ === [ionmov= 3] Broyden-Fletcher-Goldfard-Shanno method (forces,Tot energy) ================================================================================ --- Iteration: ( 1/20) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 4, timimage: 1, image: 2, itime: 1, icycle: 1, } solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, } tolerances: {toldff: 2.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.0567669633207 -1.057E+00 1.469E-06 1.044E+00 1.862E-02 1.862E-02 ETOT 2 -1.0576516456946 -8.847E-04 7.880E-10 5.032E-03 1.209E-03 1.741E-02 ETOT 3 -1.0576533420073 -1.696E-06 8.307E-09 3.994E-05 2.089E-05 1.739E-02 ETOT 4 -1.0576533531458 -1.114E-08 7.527E-11 1.022E-08 7.250E-06 1.738E-02 ETOT 5 -1.0576533531484 -2.541E-12 9.012E-15 2.669E-12 6.029E-07 1.738E-02 ETOT 6 -1.0576533531484 -4.663E-15 1.159E-17 1.602E-15 6.185E-09 1.738E-02 At SCF step 6, forces are converged : for the second time, max diff in force= 6.185E-09 < toldff= 2.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.52252090E-03 sigma(3 2)= 3.37475723E-04 sigma(2 2)= -5.33044383E-03 sigma(3 1)= 4.04072157E-04 sigma(3 3)= -5.33044383E-03 sigma(2 1)= 4.04072157E-04 --- !ResultsGS iteration_state: {dtset: 4, timimage: 1, image: 2, itime: 1, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 3.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 3.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 3.0000000, ] lattice_lengths: [ 3.00000, 3.00000, 3.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 2.7000000E+01 convergence: {deltae: -4.663E-15, res2: 1.602E-15, residm: 1.159E-17, diffor: 6.185E-09, } etotal : -1.05765335E+00 entropy : 0.00000000E+00 fermie : 2.97445024E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -4.52252090E-03, 4.04072157E-04, 4.04072157E-04, ] - [ 4.04072157E-04, -5.33044383E-03, 3.37475723E-04, ] - [ 4.04072157E-04, 3.37475723E-04, -5.33044383E-03, ] pressure_GPa: 1.4890E+02 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H] - [ 3.5338E-01, 2.5564E-01, 2.5564E-01, H] cartesian_forces: # hartree/bohr - [ 2.15075654E-02, 1.73840832E-02, 1.73840832E-02, ] - [ 0.00000000E+00, -1.73840832E-02, -1.73840832E-02, ] force_length_stats: {min: 2.45848062E-02, max: 3.26647832E-02, mean: 2.86247947E-02, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.39851075 2 2.00000 2.42359944 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 1.06014660000000E+00 7.66911000000000E-01 7.66911000000000E-01 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.53382200000000E-01 2.55637000000000E-01 2.55637000000000E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.73841E-02 1.41940E-02 (free atoms) 2.15075653833556E-02 1.73840831540861E-02 1.73840831540861E-02 0.00000000000000E+00 -1.73840831540861E-02 -1.73840831540861E-02 Gradient of E wrt nuclear positions in reduced coordinates (gred) -6.45226961500668E-02 -5.21522494622583E-02 -5.21522494622583E-02 -0.00000000000000E+00 5.21522494622583E-02 5.21522494622583E-02 Total energy (etotal) [Ha]= -1.05765335314837E+00 --- Iteration: ( 2/20) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 4, timimage: 1, image: 2, itime: 2, icycle: 1, } solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, } tolerances: {toldff: 2.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.0582365181598 -1.058E+00 1.654E-10 1.250E-02 1.547E-02 1.547E-02 ETOT 2 -1.0582372220263 -7.039E-07 2.843E-13 9.204E-06 6.892E-04 1.616E-02 ETOT 3 -1.0582372246795 -2.653E-09 2.582E-11 7.022E-08 2.211E-05 1.618E-02 ETOT 4 -1.0582372247081 -2.860E-11 3.007E-13 3.933E-10 1.285E-06 1.618E-02 ETOT 5 -1.0582372247084 -2.358E-13 1.614E-15 2.085E-12 3.749E-08 1.618E-02 At SCF step 5, forces are converged : for the second time, max diff in force= 3.749E-08 < toldff= 2.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.56839244E-03 sigma(3 2)= 3.07043249E-04 sigma(2 2)= -5.37934786E-03 sigma(3 1)= 3.78696488E-04 sigma(3 3)= -5.37934786E-03 sigma(2 1)= 3.78696488E-04 --- !ResultsGS iteration_state: {dtset: 4, timimage: 1, image: 2, itime: 2, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 3.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 3.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 3.0000000, ] lattice_lengths: [ 3.00000, 3.00000, 3.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 2.7000000E+01 convergence: {deltae: -2.358E-13, res2: 2.085E-12, residm: 1.614E-15, diffor: 3.749E-08, } etotal : -1.05823722E+00 entropy : 0.00000000E+00 fermie : 2.93969821E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -4.56839244E-03, 3.78696488E-04, 3.78696488E-04, ] - [ 3.78696488E-04, -5.37934786E-03, 3.07043249E-04, ] - [ 3.78696488E-04, 3.07043249E-04, -5.37934786E-03, ] pressure_GPa: 1.5031E+02 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H] - [ 3.5338E-01, 2.4984E-01, 2.4984E-01, H] cartesian_forces: # hartree/bohr - [ 2.07144702E-02, 1.61822764E-02, 1.61822764E-02, ] - [ 0.00000000E+00, -1.61822764E-02, -1.61822764E-02, ] force_length_stats: {min: 2.28851948E-02, max: 3.08678055E-02, mean: 2.68765001E-02, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.40151281 2 2.00000 2.42768175 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 1.06014660000000E+00 7.49526916845914E-01 7.49526916845914E-01 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.53382200000000E-01 2.49842305615305E-01 2.49842305615305E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.61823E-02 1.32128E-02 (free atoms) 2.07144702448581E-02 1.61822764025229E-02 1.61822764025229E-02 0.00000000000000E+00 -1.61822764025229E-02 -1.61822764025229E-02 Gradient of E wrt nuclear positions in reduced coordinates (gred) -6.21434107345744E-02 -4.85468292075688E-02 -4.85468292075688E-02 -0.00000000000000E+00 4.85468292075688E-02 4.85468292075688E-02 Total energy (etotal) [Ha]= -1.05823722470838E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-5.83872E-04 Relative =-5.51892E-04 --- Iteration: ( 3/20) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 4, timimage: 1, image: 2, itime: 3, icycle: 1, } solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, } tolerances: {toldff: 2.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.0609912146146 -1.061E+00 2.425E-08 7.109E-01 3.575E-03 3.575E-03 ETOT 2 -1.0610172753209 -2.606E-05 4.655E-11 7.351E-04 4.361E-03 7.865E-04 ETOT 3 -1.0610174106015 -1.353E-07 1.080E-09 5.182E-06 1.770E-04 9.635E-04 ETOT 4 -1.0610174118244 -1.223E-09 3.186E-12 1.526E-08 1.104E-05 9.745E-04 ETOT 5 -1.0610174118300 -5.546E-12 4.823E-14 3.531E-11 1.678E-07 9.747E-04 ETOT 6 -1.0610174118300 -1.221E-14 1.092E-16 1.558E-13 1.287E-08 9.747E-04 At SCF step 6, forces are converged : for the second time, max diff in force= 1.287E-08 < toldff= 2.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.38796801E-03 sigma(3 2)= -3.30718207E-05 sigma(2 2)= -5.74526487E-03 sigma(3 1)= -1.56377189E-05 sigma(3 3)= -5.74526487E-03 sigma(2 1)= -1.56377189E-05 --- !ResultsGS iteration_state: {dtset: 4, timimage: 1, image: 2, itime: 3, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 3.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 3.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 3.0000000, ] lattice_lengths: [ 3.00000, 3.00000, 3.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 2.7000000E+01 convergence: {deltae: -1.221E-14, res2: 1.558E-13, residm: 1.092E-16, diffor: 1.287E-08, } etotal : -1.06101741E+00 entropy : 0.00000000E+00 fermie : 2.61554192E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -5.38796801E-03, -1.56377189E-05, -1.56377189E-05, ] - [ -1.56377189E-05, -5.74526487E-03, -3.30718207E-05, ] - [ -1.56377189E-05, -3.30718207E-05, -5.74526487E-03, ] pressure_GPa: 1.6553E+02 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H] - [ 3.5338E-01, 1.9983E-01, 1.9983E-01, H] cartesian_forces: # hartree/bohr - [ 4.87540153E-03, 9.74696579E-04, 9.74696579E-04, ] - [ 0.00000000E+00, -9.74696579E-04, -9.74696579E-04, ] force_length_stats: {min: 1.37842912E-03, max: 5.06651822E-03, mean: 3.22247367E-03, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.42192951 2 2.00000 2.46449512 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 1.06014660000000E+00 5.99494871878466E-01 5.99494871878466E-01 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.53382200000000E-01 1.99831623959489E-01 1.99831623959489E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 9.74697E-04 7.95836E-04 (free atoms) 4.87540152839930E-03 9.74696579241211E-04 9.74696579241211E-04 0.00000000000000E+00 -9.74696579241211E-04 -9.74696579241211E-04 Gradient of E wrt nuclear positions in reduced coordinates (gred) -1.46262045851979E-02 -2.92408973772363E-03 -2.92408973772363E-03 -0.00000000000000E+00 2.92408973772363E-03 2.92408973772363E-03 Total energy (etotal) [Ha]= -1.06101741182997E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-2.78019E-03 Relative =-2.62374E-03 --- Iteration: ( 4/20) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 4, timimage: 1, image: 2, itime: 4, icycle: 1, } solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, } tolerances: {toldff: 2.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.0610247164443 -1.061E+00 5.712E-11 2.304E-03 2.474E-04 2.474E-04 ETOT 2 -1.0610248633967 -1.470E-07 2.397E-13 1.835E-06 2.663E-04 1.895E-05 ETOT 3 -1.0610248637786 -3.819E-10 3.036E-12 1.653E-08 9.755E-06 2.871E-05 ETOT 4 -1.0610248637836 -4.987E-12 3.570E-14 4.597E-11 5.854E-07 2.929E-05 ETOT 5 -1.0610248637836 -1.998E-14 1.275E-16 2.316E-13 4.399E-09 2.930E-05 At SCF step 5, forces are converged : for the second time, max diff in force= 4.399E-09 < toldff= 2.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.45232511E-03 sigma(3 2)= -5.12256347E-05 sigma(2 2)= -5.75929329E-03 sigma(3 1)= -4.29206084E-05 sigma(3 3)= -5.75929329E-03 sigma(2 1)= -4.29206084E-05 --- !ResultsGS iteration_state: {dtset: 4, timimage: 1, image: 2, itime: 4, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 3.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 3.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 3.0000000, ] lattice_lengths: [ 3.00000, 3.00000, 3.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 2.7000000E+01 convergence: {deltae: -1.998E-14, res2: 2.316E-13, residm: 1.275E-16, diffor: 4.399E-09, } etotal : -1.06102486E+00 entropy : 0.00000000E+00 fermie : 2.59883557E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -5.45232511E-03, -4.29206084E-05, -4.29206084E-05, ] - [ -4.29206084E-05, -5.75929329E-03, -5.12256347E-05, ] - [ -4.29206084E-05, -5.12256347E-05, -5.75929329E-03, ] pressure_GPa: 1.6643E+02 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H] - [ 3.5338E-01, 1.9736E-01, 1.9736E-01, H] cartesian_forces: # hartree/bohr - [ 3.56351362E-03, 2.92979244E-05, 2.92979244E-05, ] - [ 0.00000000E+00, -2.92979244E-05, -2.92979244E-05, ] force_length_stats: {min: 4.14335220E-05, max: 3.56375449E-03, mean: 1.80259400E-03, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.42269033 2 2.00000 2.48197412 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 1.06014660000000E+00 5.92089719954473E-01 5.92089719954473E-01 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.53382200000000E-01 1.97363239984824E-01 1.97363239984824E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.92979E-05 2.39217E-05 (free atoms) 3.56351361854548E-03 2.92979243788670E-05 2.92979243788670E-05 0.00000000000000E+00 -2.92979243788670E-05 -2.92979243788670E-05 Gradient of E wrt nuclear positions in reduced coordinates (gred) -1.06905408556364E-02 -8.78937731366010E-05 -8.78937731366010E-05 -0.00000000000000E+00 8.78937731366010E-05 8.78937731366010E-05 Total energy (etotal) [Ha]= -1.06102486378358E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-7.45195E-06 Relative =-7.02338E-06 --- Iteration: ( 5/20) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 4, timimage: 1, image: 2, itime: 5, icycle: 1, } solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, } tolerances: {toldff: 2.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.0610248703109 -1.061E+00 5.438E-14 2.268E-06 8.474E-06 8.474E-06 ETOT 2 -1.0610248704561 -1.452E-10 2.335E-16 1.806E-09 8.154E-06 3.194E-07 ETOT 3 -1.0610248704565 -3.721E-13 2.993E-15 1.650E-11 3.020E-07 1.744E-08 ETOT 4 -1.0610248704565 -7.550E-15 3.606E-17 4.448E-14 1.818E-08 7.365E-10 At SCF step 4, forces are converged : for the second time, max diff in force= 1.818E-08 < toldff= 2.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.45434514E-03 sigma(3 2)= -5.17824930E-05 sigma(2 2)= -5.75971653E-03 sigma(3 1)= -4.37697348E-05 sigma(3 3)= -5.75971653E-03 sigma(2 1)= -4.37697348E-05 --- !ResultsGS iteration_state: {dtset: 4, timimage: 1, image: 2, itime: 5, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 3.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 3.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 3.0000000, ] lattice_lengths: [ 3.00000, 3.00000, 3.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 2.7000000E+01 convergence: {deltae: -7.550E-15, res2: 4.448E-14, residm: 3.606E-17, diffor: 1.818E-08, } etotal : -1.06102487E+00 entropy : 0.00000000E+00 fermie : 2.59832133E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -5.45434514E-03, -4.37697348E-05, -4.37697348E-05, ] - [ -4.37697348E-05, -5.75971653E-03, -5.17824930E-05, ] - [ -4.37697348E-05, -5.17824930E-05, -5.75971653E-03, ] pressure_GPa: 1.6646E+02 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H] - [ 3.5338E-01, 1.9729E-01, 1.9729E-01, H] cartesian_forces: # hartree/bohr - [ 3.52223357E-03, 7.36498187E-10, 7.36498187E-10, ] - [ 0.00000000E+00, -7.36498187E-10, -7.36498187E-10, ] force_length_stats: {min: 1.04156572E-09, max: 3.52223357E-03, mean: 1.76111731E-03, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.42271339 2 2.00000 2.48042802 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 1.06014660000000E+00 5.91861968874897E-01 5.91861968874897E-01 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.53382200000000E-01 1.97287322958299E-01 1.97287322958299E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 7.36498E-10 6.01348E-10 (free atoms) 3.52223357436337E-03 7.36498186712819E-10 7.36498186712819E-10 0.00000000000000E+00 -7.36498186712819E-10 -7.36498186712819E-10 Gradient of E wrt nuclear positions in reduced coordinates (gred) -1.05667007230901E-02 -2.20949456013846E-09 -2.20949456013846E-09 -0.00000000000000E+00 2.20949456013846E-09 2.20949456013846E-09 Total energy (etotal) [Ha]= -1.06102487045649E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-6.67290E-09 Relative =-6.28911E-09 At Broyd/MD step 5, gradients are converged : max grad (force/stress) = 7.3650E-10 < tolmxf= 2.0000E-05 ha/bohr (free atoms) ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 20.250E-18; max= 36.055E-18 reduced coordinates (array xred) for 2 atoms 0.000000000000 0.000000000000 0.000000000000 0.353382200000 0.197287322958 0.197287322958 rms dE/dt= 4.3138E-03; max dE/dt= 2.2095E-09; dE/dt below (all hartree) 1 -0.010566700723 -0.000000002209 -0.000000002209 2 -0.000000000000 0.000000002209 0.000000002209 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 2 0.56100541848418 0.31319986455980 0.31319986455980 cartesian forces (hartree/bohr) at end: 1 0.00176111678718 0.00000000073650 0.00000000073650 2 -0.00176111678718 -0.00000000073650 -0.00000000073650 frms,max,avg= 1.0167813E-03 1.7611168E-03 1.761E-03 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 0.09056025871934 0.00000003787226 0.00000003787226 2 -0.09056025871934 -0.00000003787226 -0.00000003787226 frms,max,avg= 5.2284990E-02 9.0560259E-02 9.056E-02 0.000E+00 0.000E+00 e/A length scales= 3.000000000000 3.000000000000 3.000000000000 bohr = 1.587531625770 1.587531625770 1.587531625770 angstroms Fermi (or HOMO) energy (hartree) = 0.25983 Average Vxc (hartree)= -0.44963 Eigenvalues (hartree) for nkpt= 20 k points: kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord) -0.44624 prteigrs : prtvol=0 or 1, do not print more k-points. --- !EnergyTerms iteration_state : {dtset: 4, timimage: 1, image: 2, itime: 5, icycle: 1, } comment : Components of total free energy in Hartree kinetic : 1.39218895652634E+00 hartree : 1.03881589390291E-01 xc : -7.92658074318037E-01 Ewald energy : -1.02446847538922E+00 psp_core : 6.22030071870939E-03 local_psp : -7.46189167384577E-01 non_local_psp : 0.00000000000000E+00 total_energy : -1.06102487045649E+00 total_energy_eV : -2.88719550349983E+01 band_energy : -1.82464518413808E-01 ... rms coord change= 3.3688E-02 atom, delta coord (reduced): 1 0.000000000000 0.000000000000 0.000000000000 2 0.000000000000 -0.058349677042 -0.058349677042 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.45434514E-03 sigma(3 2)= -5.17824930E-05 sigma(2 2)= -5.75971653E-03 sigma(3 1)= -4.37697348E-05 sigma(3 3)= -5.75971653E-03 sigma(2 1)= -4.37697348E-05 -Cartesian components of stress tensor (GPa) [Pressure= 1.6646E+02 GPa] - sigma(1 1)= -1.60472347E+02 sigma(3 2)= -1.52349329E+00 - sigma(2 2)= -1.69456682E+02 sigma(3 1)= -1.28774984E+00 - sigma(3 3)= -1.69456682E+02 sigma(2 1)= -1.28774984E+00 -------------------------------------------------------------------------------- IMAGE COPY - CELL # 3/ 6 -------------------------------------------------------------------------------- Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000 R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000 R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333 Unit cell volume ucvol= 2.7000000E+01 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12 ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429 getcut : COMMENT - Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2 is sufficient for exact treatment of convolution. Such a large boxcut is a waste : you could raise ecut e.g. ecut= 19.739209 Hartrees makes boxcut=2 -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598 ================================================================================ === [ionmov= 3] Broyden-Fletcher-Goldfard-Shanno method (forces,Tot energy) ================================================================================ --- Iteration: ( 1/20) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 4, timimage: 1, image: 3, itime: 1, icycle: 1, } solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, } tolerances: {toldff: 2.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.0516064804959 -1.052E+00 3.135E-06 5.455E-01 1.803E-02 1.803E-02 ETOT 2 -1.0519901513502 -3.837E-04 1.466E-10 4.365E-03 5.273E-04 1.856E-02 ETOT 3 -1.0519922273186 -2.076E-06 1.145E-08 1.012E-05 4.919E-05 1.861E-02 ETOT 4 -1.0519922299229 -2.604E-09 2.222E-11 6.312E-09 1.294E-06 1.861E-02 ETOT 5 -1.0519922299248 -1.839E-12 1.162E-14 2.316E-12 4.999E-07 1.860E-02 At SCF step 5, forces are converged : for the second time, max diff in force= 4.999E-07 < toldff= 2.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -3.58269234E-03 sigma(3 2)= 3.50237734E-04 sigma(2 2)= -5.41809799E-03 sigma(3 1)= 2.29985887E-04 sigma(3 3)= -5.41809799E-03 sigma(2 1)= 2.29985887E-04 --- !ResultsGS iteration_state: {dtset: 4, timimage: 1, image: 3, itime: 1, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 3.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 3.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 3.0000000, ] lattice_lengths: [ 3.00000, 3.00000, 3.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 2.7000000E+01 convergence: {deltae: -1.839E-12, res2: 2.316E-12, residm: 1.162E-14, diffor: 4.999E-07, } etotal : -1.05199223E+00 entropy : 0.00000000E+00 fermie : 3.16287697E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -3.58269234E-03, 2.29985887E-04, 2.29985887E-04, ] - [ 2.29985887E-04, -5.41809799E-03, 3.50237734E-04, ] - [ 2.29985887E-04, 3.50237734E-04, -5.41809799E-03, ] pressure_GPa: 1.4141E+02 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H] - [ 4.5113E-01, 2.5564E-01, 2.5564E-01, H] cartesian_forces: # hartree/bohr - [ 1.23400675E-02, 1.86046925E-02, 1.86046925E-02, ] - [ 0.00000000E+00, -1.86046925E-02, -1.86046925E-02, ] force_length_stats: {min: 2.63110085E-02, max: 2.90610811E-02, mean: 2.76860448E-02, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.39968512 2 2.00000 2.43087627 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 1.35338220000000E+00 7.66911000000000E-01 7.66911000000000E-01 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 4.51127400000000E-01 2.55637000000000E-01 2.55637000000000E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.86047E-02 1.51907E-02 (free atoms) 1.23400675090357E-02 1.86046925326617E-02 1.86046925326617E-02 0.00000000000000E+00 -1.86046925326617E-02 -1.86046925326617E-02 Gradient of E wrt nuclear positions in reduced coordinates (gred) -3.70202025271070E-02 -5.58140775979850E-02 -5.58140775979850E-02 -0.00000000000000E+00 5.58140775979850E-02 5.58140775979850E-02 Total energy (etotal) [Ha]= -1.05199222992477E+00 --- Iteration: ( 2/20) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 4, timimage: 1, image: 3, itime: 2, icycle: 1, } solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, } tolerances: {toldff: 2.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.0526727438830 -1.053E+00 1.627E-10 1.502E-02 1.708E-02 1.708E-02 ETOT 2 -1.0526733836941 -6.398E-07 1.383E-13 1.150E-05 8.943E-04 1.797E-02 ETOT 3 -1.0526733877989 -4.105E-09 4.003E-11 8.618E-08 2.577E-05 1.800E-02 ETOT 4 -1.0526733878439 -4.505E-11 3.802E-13 6.412E-10 1.484E-06 1.800E-02 ETOT 5 -1.0526733878444 -5.174E-13 4.600E-15 2.821E-12 6.329E-08 1.800E-02 At SCF step 5, forces are converged : for the second time, max diff in force= 6.329E-08 < toldff= 2.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -3.59646768E-03 sigma(3 2)= 3.35277159E-04 sigma(2 2)= -5.46089275E-03 sigma(3 1)= 2.29003063E-04 sigma(3 3)= -5.46089275E-03 sigma(2 1)= 2.29003063E-04 --- !ResultsGS iteration_state: {dtset: 4, timimage: 1, image: 3, itime: 2, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 3.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 3.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 3.0000000, ] lattice_lengths: [ 3.00000, 3.00000, 3.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 2.7000000E+01 convergence: {deltae: -5.174E-13, res2: 2.821E-12, residm: 4.600E-15, diffor: 6.329E-08, } etotal : -1.05267339E+00 entropy : 0.00000000E+00 fermie : 3.13534515E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -3.59646768E-03, 2.29003063E-04, 2.29003063E-04, ] - [ 2.29003063E-04, -5.46089275E-03, 3.35277159E-04, ] - [ 2.29003063E-04, 3.35277159E-04, -5.46089275E-03, ] pressure_GPa: 1.4238E+02 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H] - [ 4.5113E-01, 2.4944E-01, 2.4944E-01, H] cartesian_forces: # hartree/bohr - [ 1.24364452E-02, 1.79982221E-02, 1.79982221E-02, ] - [ 0.00000000E+00, -1.79982221E-02, -1.79982221E-02, ] force_length_stats: {min: 2.54533297E-02, max: 2.83290869E-02, mean: 2.68912083E-02, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.40505597 2 2.00000 2.43505551 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 1.35338220000000E+00 7.48306307467338E-01 7.48306307467338E-01 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 4.51127400000000E-01 2.49435435822446E-01 2.49435435822446E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.79982E-02 1.46955E-02 (free atoms) 1.24364452463259E-02 1.79982220645429E-02 1.79982220645429E-02 0.00000000000000E+00 -1.79982220645429E-02 -1.79982220645429E-02 Gradient of E wrt nuclear positions in reduced coordinates (gred) -3.73093357389777E-02 -5.39946661936287E-02 -5.39946661936287E-02 -0.00000000000000E+00 5.39946661936287E-02 5.39946661936287E-02 Total energy (etotal) [Ha]= -1.05267338784442E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-6.81158E-04 Relative =-6.47284E-04 --- Iteration: ( 3/20) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 4, timimage: 1, image: 3, itime: 3, icycle: 1, } solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, } tolerances: {toldff: 2.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.0591614165227 -1.059E+00 3.748E-08 2.810E+00 1.593E-03 1.593E-03 ETOT 2 -1.0592594851279 -9.807E-05 4.199E-11 6.075E-03 5.383E-03 3.790E-03 ETOT 3 -1.0592606026229 -1.117E-06 5.962E-09 4.605E-05 3.269E-04 4.116E-03 ETOT 4 -1.0592606141974 -1.157E-08 6.842E-11 5.588E-08 2.315E-05 4.140E-03 ETOT 5 -1.0592606142122 -1.478E-11 1.151E-13 6.987E-11 1.361E-07 4.140E-03 ETOT 6 -1.0592606142122 -2.087E-14 4.791E-17 1.192E-13 2.510E-08 4.140E-03 At SCF step 6, forces are converged : for the second time, max diff in force= 2.510E-08 < toldff= 2.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.47533421E-03 sigma(3 2)= 3.72904253E-05 sigma(2 2)= -5.82951753E-03 sigma(3 1)= 8.65789236E-05 sigma(3 3)= -5.82951753E-03 sigma(2 1)= 8.65789236E-05 --- !ResultsGS iteration_state: {dtset: 4, timimage: 1, image: 3, itime: 3, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 3.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 3.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 3.0000000, ] lattice_lengths: [ 3.00000, 3.00000, 3.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 2.7000000E+01 convergence: {deltae: -2.087E-14, res2: 1.192E-13, residm: 4.791E-17, diffor: 2.510E-08, } etotal : -1.05926061E+00 entropy : 0.00000000E+00 fermie : 2.68285455E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -4.47533421E-03, 8.65789236E-05, 8.65789236E-05, ] - [ 8.65789236E-05, -5.82951753E-03, 3.72904253E-05, ] - [ 8.65789236E-05, 3.72904253E-05, -5.82951753E-03, ] pressure_GPa: 1.5823E+02 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H] - [ 4.5113E-01, 1.5407E-01, 1.5407E-01, H] cartesian_forces: # hartree/bohr - [ 8.44769940E-03, 4.13965450E-03, 4.13965450E-03, ] - [ 0.00000000E+00, -4.13965450E-03, -4.13965450E-03, ] force_length_stats: {min: 5.85435554E-03, max: 1.02779912E-02, mean: 8.06617339E-03, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.46891261 2 2.00000 2.51268218 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 1.35338220000000E+00 4.62216998089392E-01 4.62216998089392E-01 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 4.51127400000000E-01 1.54072332696464E-01 1.54072332696464E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 4.13965E-03 3.38001E-03 (free atoms) 8.44769940048990E-03 4.13965450124011E-03 4.13965450124011E-03 0.00000000000000E+00 -4.13965450124011E-03 -4.13965450124011E-03 Gradient of E wrt nuclear positions in reduced coordinates (gred) -2.53430982014697E-02 -1.24189635037203E-02 -1.24189635037203E-02 -0.00000000000000E+00 1.24189635037203E-02 1.24189635037203E-02 Total energy (etotal) [Ha]= -1.05926061421221E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-6.58723E-03 Relative =-6.23810E-03 --- Iteration: ( 4/20) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 4, timimage: 1, image: 3, itime: 4, icycle: 1, } solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, } tolerances: {toldff: 2.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.0595907897263 -1.060E+00 1.030E-09 1.512E-01 1.852E-03 1.852E-03 ETOT 2 -1.0595965797913 -5.790E-06 5.591E-12 1.518E-04 2.612E-03 7.600E-04 ETOT 3 -1.0595966114515 -3.166E-08 2.064E-10 1.192E-06 9.701E-05 8.570E-04 ETOT 4 -1.0595966117752 -3.237E-10 1.302E-12 2.781E-09 6.288E-06 8.633E-04 ETOT 5 -1.0595966117761 -8.904E-13 6.644E-15 6.888E-12 3.482E-08 8.633E-04 ETOT 6 -1.0595966117761 -1.776E-15 1.080E-17 1.822E-14 1.014E-08 8.633E-04 At SCF step 6, forces are converged : for the second time, max diff in force= 1.014E-08 < toldff= 2.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.88079507E-03 sigma(3 2)= -9.08865402E-06 sigma(2 2)= -5.82685143E-03 sigma(3 1)= 3.14101294E-05 sigma(3 3)= -5.82685143E-03 sigma(2 1)= 3.14101294E-05 --- !ResultsGS iteration_state: {dtset: 4, timimage: 1, image: 3, itime: 4, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 3.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 3.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 3.0000000, ] lattice_lengths: [ 3.00000, 3.00000, 3.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 2.7000000E+01 convergence: {deltae: -1.776E-15, res2: 1.822E-14, residm: 1.080E-17, diffor: 1.014E-08, } etotal : -1.05959661E+00 entropy : 0.00000000E+00 fermie : 2.58076390E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -4.88079507E-03, 3.14101294E-05, 3.14101294E-05, ] - [ 3.14101294E-05, -5.82685143E-03, -9.08865402E-06, ] - [ 3.14101294E-05, -9.08865402E-06, -5.82685143E-03, ] pressure_GPa: 1.6215E+02 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H] - [ 4.5113E-01, 1.3127E-01, 1.3127E-01, H] cartesian_forces: # hartree/bohr - [ 5.43088011E-03, 8.63323643E-04, 8.63323643E-04, ] - [ 0.00000000E+00, -8.63323643E-04, -8.63323643E-04, ] force_length_stats: {min: 1.22092400E-03, max: 5.56642742E-03, mean: 3.39367571E-03, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.47878566 2 2.00000 2.54653369 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 1.35338220000000E+00 3.93811424100925E-01 3.93811424100925E-01 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 4.51127400000000E-01 1.31270474700308E-01 1.31270474700308E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 8.63324E-04 7.04901E-04 (free atoms) 5.43088011469240E-03 8.63323642894306E-04 8.63323642894306E-04 0.00000000000000E+00 -8.63323642894306E-04 -8.63323642894306E-04 Gradient of E wrt nuclear positions in reduced coordinates (gred) -1.62926403440772E-02 -2.58997092868292E-03 -2.58997092868292E-03 -0.00000000000000E+00 2.58997092868292E-03 2.58997092868292E-03 Total energy (etotal) [Ha]= -1.05959661177612E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-3.35998E-04 Relative =-3.17150E-04 --- Iteration: ( 5/20) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 4, timimage: 1, image: 3, itime: 5, icycle: 1, } solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, } tolerances: {toldff: 2.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.0596135320678 -1.060E+00 8.078E-11 1.593E-02 7.638E-04 7.638E-04 ETOT 2 -1.0596141905920 -6.585E-07 5.898E-13 1.533E-05 7.534E-04 1.037E-05 ETOT 3 -1.0596141938544 -3.262E-09 1.770E-11 1.341E-07 2.872E-05 1.835E-05 ETOT 4 -1.0596141938917 -3.734E-11 1.460E-13 2.559E-10 1.896E-06 2.025E-05 ETOT 5 -1.0596141938918 -8.082E-14 5.591E-16 7.295E-13 2.691E-09 2.024E-05 At SCF step 5, forces are converged : for the second time, max diff in force= 2.691E-09 < toldff= 2.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.01033577E-03 sigma(3 2)= -1.86716907E-05 sigma(2 2)= -5.82009816E-03 sigma(3 1)= 1.59682234E-05 sigma(3 3)= -5.82009816E-03 sigma(2 1)= 1.59682234E-05 --- !ResultsGS iteration_state: {dtset: 4, timimage: 1, image: 3, itime: 5, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 3.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 3.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 3.0000000, ] lattice_lengths: [ 3.00000, 3.00000, 3.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 2.7000000E+01 convergence: {deltae: -8.082E-14, res2: 7.295E-13, residm: 5.591E-16, diffor: 2.691E-09, } etotal : -1.05961419E+00 entropy : 0.00000000E+00 fermie : 2.55227140E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -5.01033577E-03, 1.59682234E-05, 1.59682234E-05, ] - [ 1.59682234E-05, -5.82009816E-03, -1.86716907E-05, ] - [ 1.59682234E-05, -1.86716907E-05, -5.82009816E-03, ] pressure_GPa: 1.6329E+02 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H] - [ 4.5113E-01, 1.2455E-01, 1.2455E-01, H] cartesian_forces: # hartree/bohr - [ 4.40274157E-03, 2.02444070E-05, 2.02444070E-05, ] - [ 0.00000000E+00, -2.02444070E-05, -2.02444070E-05, ] force_length_stats: {min: 2.86299149E-05, max: 4.40283465E-03, mean: 2.21573228E-03, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.48132409 2 2.00000 2.56120775 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 1.35338220000000E+00 3.73657167848376E-01 3.73657167848376E-01 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 4.51127400000000E-01 1.24552389282792E-01 1.24552389282792E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.02444E-05 1.65295E-05 (free atoms) 4.40274156927628E-03 2.02444069698060E-05 2.02444069698060E-05 0.00000000000000E+00 -2.02444069698060E-05 -2.02444069698060E-05 Gradient of E wrt nuclear positions in reduced coordinates (gred) -1.32082247078289E-02 -6.07332209094179E-05 -6.07332209094179E-05 -0.00000000000000E+00 6.07332209094179E-05 6.07332209094179E-05 Total energy (etotal) [Ha]= -1.05961419389179E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-1.75821E-05 Relative =-1.65931E-05 --- Iteration: ( 6/20) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 4, timimage: 1, image: 3, itime: 6, icycle: 1, } solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, } tolerances: {toldff: 2.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.0596142036408 -1.060E+00 5.304E-14 1.046E-05 1.914E-05 1.914E-05 ETOT 2 -1.0596142041050 -4.642E-10 3.728E-16 1.066E-08 1.840E-05 7.446E-07 ETOT 3 -1.0596142041073 -2.267E-12 1.129E-14 9.785E-11 7.177E-07 2.692E-08 ETOT 4 -1.0596142041073 -2.620E-14 1.681E-16 1.705E-13 4.739E-08 2.047E-08 At SCF step 4, forces are converged : for the second time, max diff in force= 4.739E-08 < toldff= 2.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.01362212E-03 sigma(3 2)= -1.88871269E-05 sigma(2 2)= -5.81989773E-03 sigma(3 1)= 1.55909013E-05 sigma(3 3)= -5.81989773E-03 sigma(2 1)= 1.55909013E-05 --- !ResultsGS iteration_state: {dtset: 4, timimage: 1, image: 3, itime: 6, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 3.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 3.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 3.0000000, ] lattice_lengths: [ 3.00000, 3.00000, 3.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 2.7000000E+01 convergence: {deltae: -2.620E-14, res2: 1.705E-13, residm: 1.681E-16, diffor: 4.739E-08, } etotal : -1.05961420E+00 entropy : 0.00000000E+00 fermie : 2.55156919E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -5.01362212E-03, 1.55909013E-05, 1.55909013E-05, ] - [ 1.55909013E-05, -5.81989773E-03, -1.88871269E-05, ] - [ 1.55909013E-05, -1.88871269E-05, -5.81989773E-03, ] pressure_GPa: 1.6332E+02 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H] - [ 4.5113E-01, 1.2438E-01, 1.2438E-01, H] cartesian_forces: # hartree/bohr - [ 4.37631524E-03, 2.04681974E-08, 2.04681974E-08, ] - [ 0.00000000E+00, -2.04681974E-08, -2.04681974E-08, ] force_length_stats: {min: 2.89464024E-08, max: 4.37631524E-03, mean: 2.18817209E-03, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.48138552 2 2.00000 2.56120148 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 1.35338220000000E+00 3.73152769752967E-01 3.73152769752967E-01 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 4.51127400000000E-01 1.24384256584322E-01 1.24384256584322E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.04682E-08 1.67122E-08 (free atoms) 4.37631523750183E-03 2.04681973964612E-08 2.04681973964612E-08 0.00000000000000E+00 -2.04681973964612E-08 -2.04681973964612E-08 Gradient of E wrt nuclear positions in reduced coordinates (gred) -1.31289457125055E-02 -6.14045921893837E-08 -6.14045921893837E-08 -0.00000000000000E+00 6.14045921893837E-08 6.14045921893837E-08 Total energy (etotal) [Ha]= -1.05961420410733E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-1.02155E-08 Relative =-9.64081E-09 At Broyd/MD step 6, gradients are converged : max grad (force/stress) = 2.0468E-08 < tolmxf= 2.0000E-05 ha/bohr (free atoms) ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 75.342E-18; max= 16.812E-17 reduced coordinates (array xred) for 2 atoms 0.000000000000 0.000000000000 0.000000000000 0.451127400000 0.124384256584 0.124384256584 rms dE/dt= 5.3599E-03; max dE/dt= 6.1405E-08; dE/dt below (all hartree) 1 -0.013128945713 -0.000000061405 -0.000000061405 2 -0.000000000000 0.000000061405 0.000000061405 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 2 0.71617901475139 0.19746394107550 0.19746394107550 cartesian forces (hartree/bohr) at end: 1 0.00218815761875 0.00000002046820 0.00000002046820 2 -0.00218815761875 -0.00000002046820 -0.00000002046820 frms,max,avg= 1.2633334E-03 2.1881576E-03 2.188E-03 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 0.11251957934596 0.00000105251694 0.00000105251694 2 -0.11251957934596 -0.00000105251694 -0.00000105251694 frms,max,avg= 6.4963209E-02 1.1251958E-01 1.125E-01 0.000E+00 0.000E+00 e/A length scales= 3.000000000000 3.000000000000 3.000000000000 bohr = 1.587531625770 1.587531625770 1.587531625770 angstroms Fermi (or HOMO) energy (hartree) = 0.25516 Average Vxc (hartree)= -0.44968 Eigenvalues (hartree) for nkpt= 20 k points: kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord) -0.45151 prteigrs : prtvol=0 or 1, do not print more k-points. --- !EnergyTerms iteration_state : {dtset: 4, timimage: 1, image: 3, itime: 6, icycle: 1, } comment : Components of total free energy in Hartree kinetic : 1.37723375972422E+00 hartree : 1.00184656065527E-01 xc : -7.90141298377343E-01 Ewald energy : -1.01730630042698E+00 psp_core : 6.22030071870939E-03 local_psp : -7.35805321811467E-01 non_local_psp : 0.00000000000000E+00 total_energy : -1.05961420410733E+00 total_energy_eV : -2.88335688514730E+01 band_energy : -1.91096877352276E-01 ... rms coord change= 7.5779E-02 atom, delta coord (reduced): 1 0.000000000000 0.000000000000 0.000000000000 2 0.000000000000 -0.131252743416 -0.131252743416 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.01362212E-03 sigma(3 2)= -1.88871269E-05 sigma(2 2)= -5.81989773E-03 sigma(3 1)= 1.55909013E-05 sigma(3 3)= -5.81989773E-03 sigma(2 1)= 1.55909013E-05 -Cartesian components of stress tensor (GPa) [Pressure= 1.6332E+02 GPa] - sigma(1 1)= -1.47505831E+02 sigma(3 2)= -5.55678364E-01 - sigma(2 2)= -1.71227274E+02 sigma(3 1)= 4.58700075E-01 - sigma(3 3)= -1.71227274E+02 sigma(2 1)= 4.58700075E-01 -------------------------------------------------------------------------------- IMAGE COPY - CELL # 4/ 6 -------------------------------------------------------------------------------- Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000 R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000 R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333 Unit cell volume ucvol= 2.7000000E+01 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12 ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429 getcut : COMMENT - Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2 is sufficient for exact treatment of convolution. Such a large boxcut is a waste : you could raise ecut e.g. ecut= 19.739209 Hartrees makes boxcut=2 -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598 ================================================================================ === [ionmov= 3] Broyden-Fletcher-Goldfard-Shanno method (forces,Tot energy) ================================================================================ --- Iteration: ( 1/20) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 4, timimage: 1, image: 4, itime: 1, icycle: 1, } solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, } tolerances: {toldff: 2.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.0516066118295 -1.052E+00 2.419E-06 5.455E-01 1.803E-02 1.803E-02 ETOT 2 -1.0519901507641 -3.835E-04 1.468E-10 4.366E-03 5.290E-04 1.856E-02 ETOT 3 -1.0519922273203 -2.077E-06 1.145E-08 1.012E-05 4.913E-05 1.861E-02 ETOT 4 -1.0519922299229 -2.603E-09 2.224E-11 6.291E-09 1.295E-06 1.861E-02 ETOT 5 -1.0519922299248 -1.837E-12 1.161E-14 2.310E-12 4.997E-07 1.860E-02 At SCF step 5, forces are converged : for the second time, max diff in force= 4.997E-07 < toldff= 2.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -3.58269234E-03 sigma(3 2)= 3.50237734E-04 sigma(2 2)= -5.41809799E-03 sigma(3 1)= -2.29985884E-04 sigma(3 3)= -5.41809799E-03 sigma(2 1)= -2.29985884E-04 --- !ResultsGS iteration_state: {dtset: 4, timimage: 1, image: 4, itime: 1, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 3.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 3.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 3.0000000, ] lattice_lengths: [ 3.00000, 3.00000, 3.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 2.7000000E+01 convergence: {deltae: -1.837E-12, res2: 2.310E-12, residm: 1.161E-14, diffor: 4.997E-07, } etotal : -1.05199223E+00 entropy : 0.00000000E+00 fermie : 3.16287697E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -3.58269234E-03, -2.29985884E-04, -2.29985884E-04, ] - [ -2.29985884E-04, -5.41809799E-03, 3.50237734E-04, ] - [ -2.29985884E-04, 3.50237734E-04, -5.41809799E-03, ] pressure_GPa: 1.4141E+02 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H] - [ 5.4887E-01, 2.5564E-01, 2.5564E-01, H] cartesian_forces: # hartree/bohr - [ -1.23400675E-02, 1.86046925E-02, 1.86046925E-02, ] - [ 0.00000000E+00, -1.86046925E-02, -1.86046925E-02, ] force_length_stats: {min: 2.63110084E-02, max: 2.90610810E-02, mean: 2.76860447E-02, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.39968512 2 2.00000 2.43087627 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 1.64661780000000E+00 7.66911000000000E-01 7.66911000000000E-01 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 5.48872600000000E-01 2.55637000000000E-01 2.55637000000000E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.86047E-02 1.51907E-02 (free atoms) -1.23400674733424E-02 1.86046924761947E-02 1.86046924761947E-02 0.00000000000000E+00 -1.86046924761947E-02 -1.86046924761947E-02 Gradient of E wrt nuclear positions in reduced coordinates (gred) 3.70202024200273E-02 -5.58140774285841E-02 -5.58140774285841E-02 -0.00000000000000E+00 5.58140774285841E-02 5.58140774285841E-02 Total energy (etotal) [Ha]= -1.05199222992477E+00 --- Iteration: ( 2/20) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 4, timimage: 1, image: 4, itime: 2, icycle: 1, } solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, } tolerances: {toldff: 2.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.0526727438812 -1.053E+00 1.627E-10 1.502E-02 1.708E-02 1.708E-02 ETOT 2 -1.0526733836921 -6.398E-07 1.383E-13 1.150E-05 8.943E-04 1.797E-02 ETOT 3 -1.0526733877968 -4.105E-09 4.003E-11 8.618E-08 2.577E-05 1.800E-02 ETOT 4 -1.0526733878419 -4.506E-11 3.802E-13 6.412E-10 1.484E-06 1.800E-02 ETOT 5 -1.0526733878424 -5.111E-13 4.600E-15 2.821E-12 6.329E-08 1.800E-02 At SCF step 5, forces are converged : for the second time, max diff in force= 6.329E-08 < toldff= 2.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -3.59646768E-03 sigma(3 2)= 3.35277159E-04 sigma(2 2)= -5.46089275E-03 sigma(3 1)= -2.29003063E-04 sigma(3 3)= -5.46089275E-03 sigma(2 1)= -2.29003063E-04 --- !ResultsGS iteration_state: {dtset: 4, timimage: 1, image: 4, itime: 2, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 3.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 3.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 3.0000000, ] lattice_lengths: [ 3.00000, 3.00000, 3.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 2.7000000E+01 convergence: {deltae: -5.111E-13, res2: 2.821E-12, residm: 4.600E-15, diffor: 6.329E-08, } etotal : -1.05267339E+00 entropy : 0.00000000E+00 fermie : 3.13534515E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -3.59646768E-03, -2.29003063E-04, -2.29003063E-04, ] - [ -2.29003063E-04, -5.46089275E-03, 3.35277159E-04, ] - [ -2.29003063E-04, 3.35277159E-04, -5.46089275E-03, ] pressure_GPa: 1.4238E+02 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H] - [ 5.4887E-01, 2.4944E-01, 2.4944E-01, H] cartesian_forces: # hartree/bohr - [ -1.24364452E-02, 1.79982221E-02, 1.79982221E-02, ] - [ 0.00000000E+00, -1.79982221E-02, -1.79982221E-02, ] force_length_stats: {min: 2.54533297E-02, max: 2.83290869E-02, mean: 2.68912083E-02, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.40505597 2 2.00000 2.43505551 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 1.64661780000000E+00 7.48306307523805E-01 7.48306307523805E-01 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 5.48872600000000E-01 2.49435435841268E-01 2.49435435841268E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.79982E-02 1.46955E-02 (free atoms) -1.24364452460668E-02 1.79982220664636E-02 1.79982220664636E-02 0.00000000000000E+00 -1.79982220664636E-02 -1.79982220664636E-02 Gradient of E wrt nuclear positions in reduced coordinates (gred) 3.73093357382004E-02 -5.39946661993908E-02 -5.39946661993908E-02 -0.00000000000000E+00 5.39946661993908E-02 5.39946661993908E-02 Total energy (etotal) [Ha]= -1.05267338784238E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-6.81158E-04 Relative =-6.47284E-04 --- Iteration: ( 3/20) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 4, timimage: 1, image: 4, itime: 3, icycle: 1, } solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, } tolerances: {toldff: 2.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.0591614114109 -1.059E+00 3.748E-08 2.810E+00 1.593E-03 1.593E-03 ETOT 2 -1.0592594798140 -9.807E-05 4.199E-11 6.075E-03 5.383E-03 3.790E-03 ETOT 3 -1.0592605973070 -1.117E-06 5.962E-09 4.605E-05 3.269E-04 4.116E-03 ETOT 4 -1.0592606088815 -1.157E-08 6.842E-11 5.588E-08 2.315E-05 4.140E-03 ETOT 5 -1.0592606088963 -1.478E-11 1.151E-13 6.987E-11 1.361E-07 4.140E-03 ETOT 6 -1.0592606088963 -1.377E-14 4.791E-17 1.192E-13 2.510E-08 4.140E-03 At SCF step 6, forces are converged : for the second time, max diff in force= 2.510E-08 < toldff= 2.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.47533070E-03 sigma(3 2)= 3.72909552E-05 sigma(2 2)= -5.82951740E-03 sigma(3 1)= -8.65794432E-05 sigma(3 3)= -5.82951740E-03 sigma(2 1)= -8.65794432E-05 --- !ResultsGS iteration_state: {dtset: 4, timimage: 1, image: 4, itime: 3, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 3.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 3.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 3.0000000, ] lattice_lengths: [ 3.00000, 3.00000, 3.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 2.7000000E+01 convergence: {deltae: -1.377E-14, res2: 1.192E-13, residm: 4.791E-17, diffor: 2.510E-08, } etotal : -1.05926061E+00 entropy : 0.00000000E+00 fermie : 2.68285554E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -4.47533070E-03, -8.65794432E-05, -8.65794432E-05, ] - [ -8.65794432E-05, -5.82951740E-03, 3.72909552E-05, ] - [ -8.65794432E-05, 3.72909552E-05, -5.82951740E-03, ] pressure_GPa: 1.5823E+02 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H] - [ 5.4887E-01, 1.5407E-01, 1.5407E-01, H] cartesian_forces: # hartree/bohr - [ -8.44772391E-03, 4.13968753E-03, 4.13968753E-03, ] - [ 0.00000000E+00, -4.13968753E-03, -4.13968753E-03, ] force_length_stats: {min: 5.85440225E-03, max: 1.02780380E-02, mean: 8.06622012E-03, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.46891251 2 2.00000 2.51268220 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 1.64661780000000E+00 4.62217640155602E-01 4.62217640155602E-01 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 5.48872600000000E-01 1.54072546718534E-01 1.54072546718534E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 4.13969E-03 3.38004E-03 (free atoms) -8.44772390856141E-03 4.13968753373569E-03 4.13968753373569E-03 0.00000000000000E+00 -4.13968753373569E-03 -4.13968753373569E-03 Gradient of E wrt nuclear positions in reduced coordinates (gred) 2.53431717256842E-02 -1.24190626012071E-02 -1.24190626012071E-02 -0.00000000000000E+00 1.24190626012071E-02 1.24190626012071E-02 Total energy (etotal) [Ha]= -1.05926060889632E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-6.58722E-03 Relative =-6.23809E-03 --- Iteration: ( 4/20) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 4, timimage: 1, image: 4, itime: 4, icycle: 1, } solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, } tolerances: {toldff: 2.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.0595907894004 -1.060E+00 1.030E-09 1.512E-01 1.852E-03 1.852E-03 ETOT 2 -1.0595965795345 -5.790E-06 5.591E-12 1.518E-04 2.612E-03 7.600E-04 ETOT 3 -1.0595966111951 -3.166E-08 2.064E-10 1.192E-06 9.701E-05 8.570E-04 ETOT 4 -1.0595966115188 -3.237E-10 1.302E-12 2.781E-09 6.288E-06 8.633E-04 ETOT 5 -1.0595966115197 -8.855E-13 6.644E-15 6.888E-12 3.482E-08 8.633E-04 ETOT 6 -1.0595966115197 -2.442E-15 1.080E-17 1.822E-14 1.014E-08 8.633E-04 At SCF step 6, forces are converged : for the second time, max diff in force= 1.014E-08 < toldff= 2.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.88079413E-03 sigma(3 2)= -9.08857638E-06 sigma(2 2)= -5.82685147E-03 sigma(3 1)= -3.14102455E-05 sigma(3 3)= -5.82685147E-03 sigma(2 1)= -3.14102455E-05 --- !ResultsGS iteration_state: {dtset: 4, timimage: 1, image: 4, itime: 4, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 3.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 3.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 3.0000000, ] lattice_lengths: [ 3.00000, 3.00000, 3.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 2.7000000E+01 convergence: {deltae: -2.442E-15, res2: 1.822E-14, residm: 1.080E-17, diffor: 1.014E-08, } etotal : -1.05959661E+00 entropy : 0.00000000E+00 fermie : 2.58076412E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -4.88079413E-03, -3.14102455E-05, -3.14102455E-05, ] - [ -3.14102455E-05, -5.82685147E-03, -9.08857638E-06, ] - [ -3.14102455E-05, -9.08857638E-06, -5.82685147E-03, ] pressure_GPa: 1.6215E+02 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H] - [ 5.4887E-01, 1.3127E-01, 1.3127E-01, H] cartesian_forces: # hartree/bohr - [ -5.43088748E-03, 8.63330097E-04, 8.63330097E-04, ] - [ 0.00000000E+00, -8.63330097E-04, -8.63330097E-04, ] force_length_stats: {min: 1.22093313E-03, max: 5.56643661E-03, mean: 3.39368487E-03, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.47878564 2 2.00000 2.54653370 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 1.64661780000000E+00 3.93811572609510E-01 3.93811572609510E-01 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 5.48872600000000E-01 1.31270524203170E-01 1.31270524203170E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 8.63330E-04 7.04906E-04 (free atoms) -5.43088748177064E-03 8.63330097317726E-04 8.63330097317726E-04 0.00000000000000E+00 -8.63330097317726E-04 -8.63330097317726E-04 Gradient of E wrt nuclear positions in reduced coordinates (gred) 1.62926624453119E-02 -2.58999029195318E-03 -2.58999029195318E-03 -0.00000000000000E+00 2.58999029195318E-03 2.58999029195318E-03 Total energy (etotal) [Ha]= -1.05959661151969E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-3.36003E-04 Relative =-3.17155E-04 --- Iteration: ( 5/20) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 4, timimage: 1, image: 4, itime: 5, icycle: 1, } solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, } tolerances: {toldff: 2.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.0596135320588 -1.060E+00 8.078E-11 1.593E-02 7.638E-04 7.638E-04 ETOT 2 -1.0596141905915 -6.585E-07 5.898E-13 1.533E-05 7.534E-04 1.037E-05 ETOT 3 -1.0596141938540 -3.262E-09 1.770E-11 1.341E-07 2.872E-05 1.835E-05 ETOT 4 -1.0596141938913 -3.734E-11 1.460E-13 2.559E-10 1.896E-06 2.025E-05 ETOT 5 -1.0596141938914 -7.483E-14 5.591E-16 7.295E-13 2.691E-09 2.024E-05 At SCF step 5, forces are converged : for the second time, max diff in force= 2.691E-09 < toldff= 2.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.01033570E-03 sigma(3 2)= -1.86716863E-05 sigma(2 2)= -5.82009817E-03 sigma(3 1)= -1.59682312E-05 sigma(3 3)= -5.82009817E-03 sigma(2 1)= -1.59682312E-05 --- !ResultsGS iteration_state: {dtset: 4, timimage: 1, image: 4, itime: 5, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 3.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 3.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 3.0000000, ] lattice_lengths: [ 3.00000, 3.00000, 3.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 2.7000000E+01 convergence: {deltae: -7.483E-14, res2: 7.295E-13, residm: 5.591E-16, diffor: 2.691E-09, } etotal : -1.05961419E+00 entropy : 0.00000000E+00 fermie : 2.55227142E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -5.01033570E-03, -1.59682312E-05, -1.59682312E-05, ] - [ -1.59682312E-05, -5.82009817E-03, -1.86716863E-05, ] - [ -1.59682312E-05, -1.86716863E-05, -5.82009817E-03, ] pressure_GPa: 1.6329E+02 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H] - [ 5.4887E-01, 1.2455E-01, 1.2455E-01, H] cartesian_forces: # hartree/bohr - [ -4.40274211E-03, 2.02448224E-05, 2.02448224E-05, ] - [ 0.00000000E+00, -2.02448224E-05, -2.02448224E-05, ] force_length_stats: {min: 2.86305024E-05, max: 4.40283520E-03, mean: 2.21573285E-03, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.48132409 2 2.00000 2.56120775 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 1.64661780000000E+00 3.73657178198539E-01 3.73657178198539E-01 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 5.48872600000000E-01 1.24552392732846E-01 1.24552392732846E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.02448E-05 1.65298E-05 (free atoms) -4.40274211118451E-03 2.02448223681600E-05 2.02448223681600E-05 0.00000000000000E+00 -2.02448223681600E-05 -2.02448223681600E-05 Gradient of E wrt nuclear positions in reduced coordinates (gred) 1.32082263335535E-02 -6.07344671044800E-05 -6.07344671044800E-05 -0.00000000000000E+00 6.07344671044800E-05 6.07344671044800E-05 Total energy (etotal) [Ha]= -1.05961419389136E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-1.75824E-05 Relative =-1.65933E-05 --- Iteration: ( 6/20) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 4, timimage: 1, image: 4, itime: 6, icycle: 1, } solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, } tolerances: {toldff: 2.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.0596142036408 -1.060E+00 5.304E-14 1.046E-05 1.914E-05 1.914E-05 ETOT 2 -1.0596142041050 -4.642E-10 3.728E-16 1.066E-08 1.840E-05 7.446E-07 ETOT 3 -1.0596142041073 -2.262E-12 1.129E-14 9.785E-11 7.177E-07 2.692E-08 ETOT 4 -1.0596142041073 -2.820E-14 1.681E-16 1.705E-13 4.739E-08 2.047E-08 At SCF step 4, forces are converged : for the second time, max diff in force= 4.739E-08 < toldff= 2.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.01362212E-03 sigma(3 2)= -1.88871269E-05 sigma(2 2)= -5.81989773E-03 sigma(3 1)= -1.55909013E-05 sigma(3 3)= -5.81989773E-03 sigma(2 1)= -1.55909013E-05 --- !ResultsGS iteration_state: {dtset: 4, timimage: 1, image: 4, itime: 6, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 3.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 3.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 3.0000000, ] lattice_lengths: [ 3.00000, 3.00000, 3.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 2.7000000E+01 convergence: {deltae: -2.820E-14, res2: 1.705E-13, residm: 1.681E-16, diffor: 4.739E-08, } etotal : -1.05961420E+00 entropy : 0.00000000E+00 fermie : 2.55156919E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -5.01362212E-03, -1.55909013E-05, -1.55909013E-05, ] - [ -1.55909013E-05, -5.81989773E-03, -1.88871269E-05, ] - [ -1.55909013E-05, -1.88871269E-05, -5.81989773E-03, ] pressure_GPa: 1.6332E+02 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H] - [ 5.4887E-01, 1.2438E-01, 1.2438E-01, H] cartesian_forces: # hartree/bohr - [ -4.37631524E-03, 2.04690295E-08, 2.04690295E-08, ] - [ 0.00000000E+00, -2.04690295E-08, -2.04690295E-08, ] force_length_stats: {min: 2.89475792E-08, max: 4.37631524E-03, mean: 2.18817209E-03, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.48138552 2 2.00000 2.56120148 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 1.64661780000000E+00 3.73152769773536E-01 3.73152769773536E-01 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 5.48872600000000E-01 1.24384256591179E-01 1.24384256591179E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.04690E-08 1.67129E-08 (free atoms) -4.37631523857081E-03 2.04690295460266E-08 2.04690295460266E-08 0.00000000000000E+00 -2.04690295460266E-08 -2.04690295460266E-08 Gradient of E wrt nuclear positions in reduced coordinates (gred) 1.31289457157124E-02 -6.14070886380799E-08 -6.14070886380799E-08 -0.00000000000000E+00 6.14070886380799E-08 6.14070886380799E-08 Total energy (etotal) [Ha]= -1.05961420410733E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-1.02160E-08 Relative =-9.64121E-09 At Broyd/MD step 6, gradients are converged : max grad (force/stress) = 2.0469E-08 < tolmxf= 2.0000E-05 ha/bohr (free atoms) ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 75.345E-18; max= 16.813E-17 reduced coordinates (array xred) for 2 atoms 0.000000000000 0.000000000000 0.000000000000 0.548872600000 0.124384256591 0.124384256591 rms dE/dt= 5.3599E-03; max dE/dt= 1.3129E-02; dE/dt below (all hartree) 1 0.013128945716 -0.000000061407 -0.000000061407 2 -0.000000000000 0.000000061407 0.000000061407 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 2 0.87135261101861 0.19746394108639 0.19746394108639 cartesian forces (hartree/bohr) at end: 1 -0.00218815761929 0.00000002046903 0.00000002046903 2 0.00218815761929 -0.00000002046903 -0.00000002046903 frms,max,avg= 1.2633334E-03 2.1881576E-03 -2.188E-03 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.11251957937344 0.00000105255973 0.00000105255973 2 0.11251957937344 -0.00000105255973 -0.00000105255973 frms,max,avg= 6.4963209E-02 1.1251958E-01 -1.125E-01 0.000E+00 0.000E+00 e/A length scales= 3.000000000000 3.000000000000 3.000000000000 bohr = 1.587531625770 1.587531625770 1.587531625770 angstroms Fermi (or HOMO) energy (hartree) = 0.25516 Average Vxc (hartree)= -0.44968 Eigenvalues (hartree) for nkpt= 20 k points: kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord) -0.45177 prteigrs : prtvol=0 or 1, do not print more k-points. --- !EnergyTerms iteration_state : {dtset: 4, timimage: 1, image: 4, itime: 6, icycle: 1, } comment : Components of total free energy in Hartree kinetic : 1.37723375971980E+00 hartree : 1.00184656063720E-01 xc : -7.90141298376248E-01 Ewald energy : -1.01730630043213E+00 psp_core : 6.22030071870939E-03 local_psp : -7.35805321801179E-01 non_local_psp : 0.00000000000000E+00 total_energy : -1.05961420410733E+00 total_energy_eV : -2.88335688514730E+01 band_energy : -1.91096877348457E-01 ... rms coord change= 7.5779E-02 atom, delta coord (reduced): 1 0.000000000000 0.000000000000 0.000000000000 2 0.000000000000 -0.131252743409 -0.131252743409 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.01362212E-03 sigma(3 2)= -1.88871269E-05 sigma(2 2)= -5.81989773E-03 sigma(3 1)= -1.55909013E-05 sigma(3 3)= -5.81989773E-03 sigma(2 1)= -1.55909013E-05 -Cartesian components of stress tensor (GPa) [Pressure= 1.6332E+02 GPa] - sigma(1 1)= -1.47505831E+02 sigma(3 2)= -5.55678364E-01 - sigma(2 2)= -1.71227274E+02 sigma(3 1)= -4.58700075E-01 - sigma(3 3)= -1.71227274E+02 sigma(2 1)= -4.58700075E-01 -------------------------------------------------------------------------------- IMAGE COPY - CELL # 5/ 6 -------------------------------------------------------------------------------- Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000 R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000 R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333 Unit cell volume ucvol= 2.7000000E+01 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12 ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429 getcut : COMMENT - Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2 is sufficient for exact treatment of convolution. Such a large boxcut is a waste : you could raise ecut e.g. ecut= 19.739209 Hartrees makes boxcut=2 -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598 ================================================================================ === [ionmov= 3] Broyden-Fletcher-Goldfard-Shanno method (forces,Tot energy) ================================================================================ --- Iteration: ( 1/20) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 4, timimage: 1, image: 5, itime: 1, icycle: 1, } solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, } tolerances: {toldff: 2.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.0567674730061 -1.057E+00 1.007E-06 1.044E+00 1.862E-02 1.862E-02 ETOT 2 -1.0576516439262 -8.842E-04 7.854E-10 5.035E-03 1.205E-03 1.741E-02 ETOT 3 -1.0576533420181 -1.698E-06 8.315E-09 3.991E-05 2.098E-05 1.739E-02 ETOT 4 -1.0576533531458 -1.113E-08 7.530E-11 1.021E-08 7.245E-06 1.738E-02 ETOT 5 -1.0576533531484 -2.534E-12 8.950E-15 2.659E-12 6.031E-07 1.738E-02 ETOT 6 -1.0576533531484 -2.442E-15 1.154E-17 1.552E-15 6.162E-09 1.738E-02 At SCF step 6, forces are converged : for the second time, max diff in force= 6.162E-09 < toldff= 2.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.52252090E-03 sigma(3 2)= 3.37475723E-04 sigma(2 2)= -5.33044383E-03 sigma(3 1)= -4.04072157E-04 sigma(3 3)= -5.33044383E-03 sigma(2 1)= -4.04072157E-04 --- !ResultsGS iteration_state: {dtset: 4, timimage: 1, image: 5, itime: 1, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 3.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 3.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 3.0000000, ] lattice_lengths: [ 3.00000, 3.00000, 3.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 2.7000000E+01 convergence: {deltae: -2.442E-15, res2: 1.552E-15, residm: 1.154E-17, diffor: 6.162E-09, } etotal : -1.05765335E+00 entropy : 0.00000000E+00 fermie : 2.97445024E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -4.52252090E-03, -4.04072157E-04, -4.04072157E-04, ] - [ -4.04072157E-04, -5.33044383E-03, 3.37475723E-04, ] - [ -4.04072157E-04, 3.37475723E-04, -5.33044383E-03, ] pressure_GPa: 1.4890E+02 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H] - [ 6.4662E-01, 2.5564E-01, 2.5564E-01, H] cartesian_forces: # hartree/bohr - [ -2.15075654E-02, 1.73840832E-02, 1.73840832E-02, ] - [ 0.00000000E+00, -1.73840832E-02, -1.73840832E-02, ] force_length_stats: {min: 2.45848062E-02, max: 3.26647832E-02, mean: 2.86247947E-02, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.39851075 2 2.00000 2.42359944 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 1.93985340000000E+00 7.66911000000000E-01 7.66911000000000E-01 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 6.46617800000000E-01 2.55637000000000E-01 2.55637000000000E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.73841E-02 1.41940E-02 (free atoms) -2.15075653929351E-02 1.73840831537392E-02 1.73840831537392E-02 0.00000000000000E+00 -1.73840831537392E-02 -1.73840831537392E-02 Gradient of E wrt nuclear positions in reduced coordinates (gred) 6.45226961788054E-02 -5.21522494612177E-02 -5.21522494612177E-02 -0.00000000000000E+00 5.21522494612177E-02 5.21522494612177E-02 Total energy (etotal) [Ha]= -1.05765335314837E+00 --- Iteration: ( 2/20) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 4, timimage: 1, image: 5, itime: 2, icycle: 1, } solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, } tolerances: {toldff: 2.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.0582365181598 -1.058E+00 1.654E-10 1.250E-02 1.547E-02 1.547E-02 ETOT 2 -1.0582372220263 -7.039E-07 2.843E-13 9.204E-06 6.892E-04 1.616E-02 ETOT 3 -1.0582372246795 -2.653E-09 2.582E-11 7.022E-08 2.211E-05 1.618E-02 ETOT 4 -1.0582372247081 -2.860E-11 3.007E-13 3.933E-10 1.285E-06 1.618E-02 ETOT 5 -1.0582372247084 -2.358E-13 1.614E-15 2.085E-12 3.749E-08 1.618E-02 At SCF step 5, forces are converged : for the second time, max diff in force= 3.749E-08 < toldff= 2.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.56839244E-03 sigma(3 2)= 3.07043249E-04 sigma(2 2)= -5.37934786E-03 sigma(3 1)= -3.78696488E-04 sigma(3 3)= -5.37934786E-03 sigma(2 1)= -3.78696488E-04 --- !ResultsGS iteration_state: {dtset: 4, timimage: 1, image: 5, itime: 2, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 3.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 3.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 3.0000000, ] lattice_lengths: [ 3.00000, 3.00000, 3.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 2.7000000E+01 convergence: {deltae: -2.358E-13, res2: 2.085E-12, residm: 1.614E-15, diffor: 3.749E-08, } etotal : -1.05823722E+00 entropy : 0.00000000E+00 fermie : 2.93969821E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -4.56839244E-03, -3.78696488E-04, -3.78696488E-04, ] - [ -3.78696488E-04, -5.37934786E-03, 3.07043249E-04, ] - [ -3.78696488E-04, 3.07043249E-04, -5.37934786E-03, ] pressure_GPa: 1.5031E+02 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H] - [ 6.4662E-01, 2.4984E-01, 2.4984E-01, H] cartesian_forces: # hartree/bohr - [ -2.07144702E-02, 1.61822764E-02, 1.61822764E-02, ] - [ 0.00000000E+00, -1.61822764E-02, -1.61822764E-02, ] force_length_stats: {min: 2.28851948E-02, max: 3.08678055E-02, mean: 2.68765001E-02, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.40151281 2 2.00000 2.42768175 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 1.93985340000000E+00 7.49526916846261E-01 7.49526916846261E-01 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 6.46617800000000E-01 2.49842305615420E-01 2.49842305615420E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.61823E-02 1.32128E-02 (free atoms) -2.07144702448726E-02 1.61822764025388E-02 1.61822764025388E-02 0.00000000000000E+00 -1.61822764025388E-02 -1.61822764025388E-02 Gradient of E wrt nuclear positions in reduced coordinates (gred) 6.21434107346177E-02 -4.85468292076164E-02 -4.85468292076164E-02 -0.00000000000000E+00 4.85468292076164E-02 4.85468292076164E-02 Total energy (etotal) [Ha]= -1.05823722470837E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-5.83872E-04 Relative =-5.51892E-04 --- Iteration: ( 3/20) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 4, timimage: 1, image: 5, itime: 3, icycle: 1, } solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, } tolerances: {toldff: 2.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.0609912146131 -1.061E+00 2.425E-08 7.109E-01 3.575E-03 3.575E-03 ETOT 2 -1.0610172753191 -2.606E-05 4.655E-11 7.351E-04 4.361E-03 7.865E-04 ETOT 3 -1.0610174105997 -1.353E-07 1.080E-09 5.182E-06 1.770E-04 9.635E-04 ETOT 4 -1.0610174118226 -1.223E-09 3.186E-12 1.526E-08 1.104E-05 9.745E-04 ETOT 5 -1.0610174118282 -5.549E-12 4.823E-14 3.531E-11 1.678E-07 9.747E-04 ETOT 6 -1.0610174118282 -1.488E-14 1.092E-16 1.558E-13 1.287E-08 9.747E-04 At SCF step 6, forces are converged : for the second time, max diff in force= 1.287E-08 < toldff= 2.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.38796800E-03 sigma(3 2)= -3.30718184E-05 sigma(2 2)= -5.74526487E-03 sigma(3 1)= 1.56377156E-05 sigma(3 3)= -5.74526487E-03 sigma(2 1)= 1.56377156E-05 --- !ResultsGS iteration_state: {dtset: 4, timimage: 1, image: 5, itime: 3, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 3.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 3.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 3.0000000, ] lattice_lengths: [ 3.00000, 3.00000, 3.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 2.7000000E+01 convergence: {deltae: -1.488E-14, res2: 1.558E-13, residm: 1.092E-16, diffor: 1.287E-08, } etotal : -1.06101741E+00 entropy : 0.00000000E+00 fermie : 2.61554192E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -5.38796800E-03, 1.56377156E-05, 1.56377156E-05, ] - [ 1.56377156E-05, -5.74526487E-03, -3.30718184E-05, ] - [ 1.56377156E-05, -3.30718184E-05, -5.74526487E-03, ] pressure_GPa: 1.6553E+02 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H] - [ 6.4662E-01, 1.9983E-01, 1.9983E-01, H] cartesian_forces: # hartree/bohr - [ -4.87540169E-03, 9.74696697E-04, 9.74696697E-04, ] - [ 0.00000000E+00, -9.74696697E-04, -9.74696697E-04, ] force_length_stats: {min: 1.37842929E-03, max: 5.06651842E-03, mean: 3.22247386E-03, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.42192951 2 2.00000 2.46449512 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 1.93985340000000E+00 5.99494872804673E-01 5.99494872804673E-01 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 6.46617800000000E-01 1.99831624268224E-01 1.99831624268224E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 9.74697E-04 7.95837E-04 (free atoms) -4.87540168883046E-03 9.74696696597928E-04 9.74696696597928E-04 0.00000000000000E+00 -9.74696696597928E-04 -9.74696696597928E-04 Gradient of E wrt nuclear positions in reduced coordinates (gred) 1.46262050664914E-02 -2.92409008979378E-03 -2.92409008979378E-03 -0.00000000000000E+00 2.92409008979378E-03 2.92409008979378E-03 Total energy (etotal) [Ha]= -1.06101741182817E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-2.78019E-03 Relative =-2.62374E-03 --- Iteration: ( 4/20) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 4, timimage: 1, image: 5, itime: 4, icycle: 1, } solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, } tolerances: {toldff: 2.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.0610247164442 -1.061E+00 5.712E-11 2.304E-03 2.474E-04 2.474E-04 ETOT 2 -1.0610248633967 -1.470E-07 2.397E-13 1.835E-06 2.663E-04 1.895E-05 ETOT 3 -1.0610248637786 -3.819E-10 3.036E-12 1.653E-08 9.755E-06 2.871E-05 ETOT 4 -1.0610248637836 -4.985E-12 3.570E-14 4.597E-11 5.854E-07 2.929E-05 ETOT 5 -1.0610248637836 -1.554E-14 1.275E-16 2.316E-13 4.399E-09 2.930E-05 At SCF step 5, forces are converged : for the second time, max diff in force= 4.399E-09 < toldff= 2.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.45232511E-03 sigma(3 2)= -5.12256347E-05 sigma(2 2)= -5.75929329E-03 sigma(3 1)= 4.29206083E-05 sigma(3 3)= -5.75929329E-03 sigma(2 1)= 4.29206083E-05 --- !ResultsGS iteration_state: {dtset: 4, timimage: 1, image: 5, itime: 4, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 3.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 3.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 3.0000000, ] lattice_lengths: [ 3.00000, 3.00000, 3.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 2.7000000E+01 convergence: {deltae: -1.554E-14, res2: 2.316E-13, residm: 1.275E-16, diffor: 4.399E-09, } etotal : -1.06102486E+00 entropy : 0.00000000E+00 fermie : 2.59883557E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -5.45232511E-03, 4.29206083E-05, 4.29206083E-05, ] - [ 4.29206083E-05, -5.75929329E-03, -5.12256347E-05, ] - [ 4.29206083E-05, -5.12256347E-05, -5.75929329E-03, ] pressure_GPa: 1.6643E+02 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H] - [ 6.4662E-01, 1.9736E-01, 1.9736E-01, H] cartesian_forces: # hartree/bohr - [ -3.56351362E-03, 2.92979281E-05, 2.92979281E-05, ] - [ 0.00000000E+00, -2.92979281E-05, -2.92979281E-05, ] force_length_stats: {min: 4.14335272E-05, max: 3.56375449E-03, mean: 1.80259401E-03, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.42269033 2 2.00000 2.48197412 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 1.93985340000000E+00 5.92089719983109E-01 5.92089719983109E-01 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 6.46617800000000E-01 1.97363239994370E-01 1.97363239994370E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.92979E-05 2.39217E-05 (free atoms) -3.56351362372888E-03 2.92979280553613E-05 2.92979280553613E-05 0.00000000000000E+00 -2.92979280553613E-05 -2.92979280553613E-05 Gradient of E wrt nuclear positions in reduced coordinates (gred) 1.06905408711866E-02 -8.78937841660840E-05 -8.78937841660840E-05 -0.00000000000000E+00 8.78937841660840E-05 8.78937841660840E-05 Total energy (etotal) [Ha]= -1.06102486378358E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-7.45196E-06 Relative =-7.02338E-06 --- Iteration: ( 5/20) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 4, timimage: 1, image: 5, itime: 5, icycle: 1, } solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, } tolerances: {toldff: 2.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.0610248703109 -1.061E+00 5.438E-14 2.268E-06 8.474E-06 8.474E-06 ETOT 2 -1.0610248704561 -1.452E-10 2.335E-16 1.806E-09 8.154E-06 3.194E-07 ETOT 3 -1.0610248704565 -3.724E-13 2.993E-15 1.650E-11 3.020E-07 1.744E-08 ETOT 4 -1.0610248704565 -8.438E-15 3.606E-17 4.448E-14 1.818E-08 7.364E-10 At SCF step 4, forces are converged : for the second time, max diff in force= 1.818E-08 < toldff= 2.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.45434514E-03 sigma(3 2)= -5.17824930E-05 sigma(2 2)= -5.75971653E-03 sigma(3 1)= 4.37697348E-05 sigma(3 3)= -5.75971653E-03 sigma(2 1)= 4.37697348E-05 --- !ResultsGS iteration_state: {dtset: 4, timimage: 1, image: 5, itime: 5, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 3.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 3.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 3.0000000, ] lattice_lengths: [ 3.00000, 3.00000, 3.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 2.7000000E+01 convergence: {deltae: -8.438E-15, res2: 4.448E-14, residm: 3.606E-17, diffor: 1.818E-08, } etotal : -1.06102487E+00 entropy : 0.00000000E+00 fermie : 2.59832133E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -5.45434514E-03, 4.37697348E-05, 4.37697348E-05, ] - [ 4.37697348E-05, -5.75971653E-03, -5.17824930E-05, ] - [ 4.37697348E-05, -5.17824930E-05, -5.75971653E-03, ] pressure_GPa: 1.6646E+02 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H] - [ 6.4662E-01, 1.9729E-01, 1.9729E-01, H] cartesian_forces: # hartree/bohr - [ -3.52223357E-03, 7.36401414E-10, 7.36401414E-10, ] - [ 0.00000000E+00, -7.36401414E-10, -7.36401414E-10, ] force_length_stats: {min: 1.04142887E-09, max: 3.52223357E-03, mean: 1.76111731E-03, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.42271339 2 2.00000 2.48042802 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 1.93985340000000E+00 5.91861968874197E-01 5.91861968874197E-01 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 6.46617800000000E-01 1.97287322958066E-01 1.97287322958066E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 7.36401E-10 6.01269E-10 (free atoms) -3.52223357423160E-03 7.36401414095591E-10 7.36401414095591E-10 0.00000000000000E+00 -7.36401414095591E-10 -7.36401414095591E-10 Gradient of E wrt nuclear positions in reduced coordinates (gred) 1.05667007226948E-02 -2.20920424228677E-09 -2.20920424228677E-09 -0.00000000000000E+00 2.20920424228677E-09 2.20920424228677E-09 Total energy (etotal) [Ha]= -1.06102487045648E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-6.67291E-09 Relative =-6.28912E-09 At Broyd/MD step 5, gradients are converged : max grad (force/stress) = 7.3640E-10 < tolmxf= 2.0000E-05 ha/bohr (free atoms) ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 20.250E-18; max= 36.055E-18 reduced coordinates (array xred) for 2 atoms 0.000000000000 0.000000000000 0.000000000000 0.646617800000 0.197287322958 0.197287322958 rms dE/dt= 4.3138E-03; max dE/dt= 1.0567E-02; dE/dt below (all hartree) 1 0.010566700723 -0.000000002209 -0.000000002209 2 -0.000000000000 0.000000002209 0.000000002209 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 2 1.02652620728582 0.31319986455943 0.31319986455943 cartesian forces (hartree/bohr) at end: 1 -0.00176111678712 0.00000000073640 0.00000000073640 2 0.00176111678712 -0.00000000073640 -0.00000000073640 frms,max,avg= 1.0167813E-03 1.7611168E-03 -1.761E-03 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.09056025871596 0.00000003786728 0.00000003786728 2 0.09056025871596 -0.00000003786728 -0.00000003786728 frms,max,avg= 5.2284990E-02 9.0560259E-02 -9.056E-02 0.000E+00 0.000E+00 e/A length scales= 3.000000000000 3.000000000000 3.000000000000 bohr = 1.587531625770 1.587531625770 1.587531625770 angstroms Fermi (or HOMO) energy (hartree) = 0.25983 Average Vxc (hartree)= -0.44963 Eigenvalues (hartree) for nkpt= 20 k points: kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord) -0.44711 prteigrs : prtvol=0 or 1, do not print more k-points. --- !EnergyTerms iteration_state : {dtset: 4, timimage: 1, image: 5, itime: 5, icycle: 1, } comment : Components of total free energy in Hartree kinetic : 1.39218895652661E+00 hartree : 1.03881589390397E-01 xc : -7.92658074318102E-01 Ewald energy : -1.02446847538894E+00 psp_core : 6.22030071870939E-03 local_psp : -7.46189167385155E-01 non_local_psp : 0.00000000000000E+00 total_energy : -1.06102487045648E+00 total_energy_eV : -2.88719550349982E+01 band_energy : -1.82464518413994E-01 ... rms coord change= 3.3688E-02 atom, delta coord (reduced): 1 0.000000000000 0.000000000000 0.000000000000 2 0.000000000000 -0.058349677042 -0.058349677042 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.45434514E-03 sigma(3 2)= -5.17824930E-05 sigma(2 2)= -5.75971653E-03 sigma(3 1)= 4.37697348E-05 sigma(3 3)= -5.75971653E-03 sigma(2 1)= 4.37697348E-05 -Cartesian components of stress tensor (GPa) [Pressure= 1.6646E+02 GPa] - sigma(1 1)= -1.60472347E+02 sigma(3 2)= -1.52349329E+00 - sigma(2 2)= -1.69456682E+02 sigma(3 1)= 1.28774984E+00 - sigma(3 3)= -1.69456682E+02 sigma(2 1)= 1.28774984E+00 -------------------------------------------------------------------------------- IMAGE COPY - CELL # 6/ 6 -------------------------------------------------------------------------------- Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000 R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000 R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333 Unit cell volume ucvol= 2.7000000E+01 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12 ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429 getcut : COMMENT - Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2 is sufficient for exact treatment of convolution. Such a large boxcut is a waste : you could raise ecut e.g. ecut= 19.739209 Hartrees makes boxcut=2 -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598 ================================================================================ === [ionmov= 3] Broyden-Fletcher-Goldfard-Shanno method (forces,Tot energy) ================================================================================ --- Iteration: ( 1/20) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 4, timimage: 1, image: 6, itime: 1, icycle: 1, } solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, } tolerances: {toldff: 2.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.0597991460615 -1.060E+00 6.426E-07 1.855E+00 4.101E-03 4.101E-03 ETOT 2 -1.0614822684105 -1.683E-03 4.425E-10 7.343E-03 3.987E-03 1.146E-04 ETOT 3 -1.0614839800225 -1.712E-06 3.214E-09 1.029E-04 8.438E-05 3.023E-05 ETOT 4 -1.0614840094681 -2.945E-08 1.402E-10 2.041E-08 2.719E-05 3.034E-06 ETOT 5 -1.0614840094725 -4.397E-12 1.468E-14 6.193E-12 6.643E-07 2.370E-06 ETOT 6 -1.0614840094725 2.220E-15 8.010E-18 6.166E-15 6.970E-09 2.363E-06 At SCF step 6, forces are converged : for the second time, max diff in force= 6.970E-09 < toldff= 2.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.68214884E-03 sigma(3 2)= -9.98371229E-05 sigma(2 2)= -5.68214884E-03 sigma(3 1)= 9.98371230E-05 sigma(3 3)= -5.68214884E-03 sigma(2 1)= 9.98371230E-05 --- !ResultsGS iteration_state: {dtset: 4, timimage: 1, image: 6, itime: 1, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 3.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 3.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 3.0000000, ] lattice_lengths: [ 3.00000, 3.00000, 3.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 2.7000000E+01 convergence: {deltae: 2.220E-15, res2: 6.166E-15, residm: 8.010E-18, diffor: 6.970E-09, } etotal : -1.06148401E+00 entropy : 0.00000000E+00 fermie : 2.60507877E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -5.68214884E-03, 9.98371230E-05, 9.98371230E-05, ] - [ 9.98371230E-05, -5.68214884E-03, -9.98371229E-05, ] - [ 9.98371230E-05, -9.98371229E-05, -5.68214884E-03, ] pressure_GPa: 1.6717E+02 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H] - [ 7.4436E-01, 2.5564E-01, 2.5564E-01, H] cartesian_forces: # hartree/bohr - [ -2.36279599E-06, 2.36279836E-06, 2.36279836E-06, ] - [ 0.00000000E+00, -2.36279836E-06, -2.36279836E-06, ] force_length_stats: {min: 3.34150148E-06, max: 4.09248544E-06, mean: 3.71699346E-06, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.39892037 2 2.00000 2.41558242 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.23308900000000E+00 7.66911000000000E-01 7.66911000000000E-01 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 7.44363000000000E-01 2.55637000000000E-01 2.55637000000000E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.36280E-06 1.92922E-06 (free atoms) -2.36279598752157E-06 2.36279835822594E-06 2.36279835822594E-06 0.00000000000000E+00 -2.36279835822594E-06 -2.36279835822594E-06 Gradient of E wrt nuclear positions in reduced coordinates (gred) 7.08838796256471E-06 -7.08839507467782E-06 -7.08839507467782E-06 -0.00000000000000E+00 7.08839507467782E-06 7.08839507467782E-06 Total energy (etotal) [Ha]= -1.06148400947252E+00 At Broyd/MD step 1, gradients are converged : max grad (force/stress) = 2.3628E-06 < tolmxf= 2.0000E-05 ha/bohr (free atoms) ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 29.966E-19; max= 80.105E-19 reduced coordinates (array xred) for 2 atoms 0.000000000000 0.000000000000 0.000000000000 0.744363000000 0.255637000000 0.255637000000 rms dE/dt= 6.4708E-06; max dE/dt= 7.0884E-06; dE/dt below (all hartree) 1 0.000007088388 -0.000007088395 -0.000007088395 2 -0.000000000000 0.000007088395 0.000007088395 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 2 1.18169980355303 0.40583182221697 0.40583182221697 cartesian forces (hartree/bohr) at end: 1 -0.00000118139799 0.00000236279836 0.00000236279836 2 0.00000118139799 -0.00000236279836 -0.00000236279836 frms,max,avg= 2.0462432E-06 2.3627984E-06 -1.181E-06 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00006074992229 0.00012149996649 0.00012149996649 2 0.00006074992229 -0.00012149996649 -0.00012149996649 frms,max,avg= 1.0522205E-04 1.2149997E-04 -6.075E-05 0.000E+00 0.000E+00 e/A length scales= 3.000000000000 3.000000000000 3.000000000000 bohr = 1.587531625770 1.587531625770 1.587531625770 angstroms Fermi (or HOMO) energy (hartree) = 0.26051 Average Vxc (hartree)= -0.44952 Eigenvalues (hartree) for nkpt= 20 k points: kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord) -0.44565 prteigrs : prtvol=0 or 1, do not print more k-points. --- !EnergyTerms iteration_state : {dtset: 4, timimage: 1, image: 6, itime: 1, icycle: 1, } comment : Components of total free energy in Hartree kinetic : 1.39869327659640E+00 hartree : 1.05641568135704E-01 xc : -7.93850350853779E-01 Ewald energy : -1.02549460571959E+00 psp_core : 6.22030071870939E-03 local_psp : -7.52694198349960E-01 non_local_psp : 0.00000000000000E+00 total_energy : -1.06148400947252E+00 total_energy_eV : -2.88844488430087E+01 band_energy : -1.80523037240384E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.68214884E-03 sigma(3 2)= -9.98371229E-05 sigma(2 2)= -5.68214884E-03 sigma(3 1)= 9.98371230E-05 sigma(3 3)= -5.68214884E-03 sigma(2 1)= 9.98371230E-05 -Cartesian components of stress tensor (GPa) [Pressure= 1.6717E+02 GPa] - sigma(1 1)= -1.67174562E+02 sigma(3 2)= -2.93730907E+00 - sigma(2 2)= -1.67174562E+02 sigma(3 1)= 2.93730908E+00 - sigma(3 3)= -1.67174562E+02 sigma(2 1)= 2.93730908E+00 ================================================================================ == DATASET 5 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 5, } dimensions: {natom: 2, nkpt: 20, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 78, } cutoff_energies: {ecut: 15.0, pawecutdg: -1.0, } electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 3, optcell: 0, iscf: 7, paral_kgb: 0, } ... find_getdtset : getxred/=0, take data from output of dataset with index 4. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) ================================================================================ IMAGE COPY FOR 1 TIME STEP ================================================================================ -------------------------------------------------------------------------------- IMAGE COPY - CELL # 1/ 11 -------------------------------------------------------------------------------- Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000 R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000 R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333 Unit cell volume ucvol= 2.7000000E+01 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12 ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429 getcut : COMMENT - Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2 is sufficient for exact treatment of convolution. Such a large boxcut is a waste : you could raise ecut e.g. ecut= 19.739209 Hartrees makes boxcut=2 -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598 ================================================================================ === [ionmov= 3] Broyden-Fletcher-Goldfard-Shanno method (forces,Tot energy) ================================================================================ --- Iteration: ( 1/20) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 5, timimage: 1, image: 1, itime: 1, icycle: 1, } solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, } tolerances: {toldff: 2.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.0597986410181 -1.060E+00 8.238E-07 1.855E+00 4.103E-03 4.103E-03 ETOT 2 -1.0614822690807 -1.684E-03 4.427E-10 7.343E-03 3.988E-03 1.145E-04 ETOT 3 -1.0614839800090 -1.711E-06 3.218E-09 1.030E-04 8.429E-05 3.022E-05 ETOT 4 -1.0614840094681 -2.946E-08 1.402E-10 2.040E-08 2.719E-05 3.035E-06 ETOT 5 -1.0614840094725 -4.392E-12 1.464E-14 6.182E-12 6.648E-07 2.370E-06 ETOT 6 -1.0614840094725 -2.220E-15 7.939E-18 6.132E-15 6.945E-09 2.363E-06 At SCF step 6, forces are converged : for the second time, max diff in force= 6.945E-09 < toldff= 2.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.68214884E-03 sigma(3 2)= -9.98371227E-05 sigma(2 2)= -5.68214884E-03 sigma(3 1)= -9.98371228E-05 sigma(3 3)= -5.68214884E-03 sigma(2 1)= -9.98371228E-05 --- !ResultsGS iteration_state: {dtset: 5, timimage: 1, image: 1, itime: 1, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 3.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 3.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 3.0000000, ] lattice_lengths: [ 3.00000, 3.00000, 3.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 2.7000000E+01 convergence: {deltae: -2.220E-15, res2: 6.132E-15, residm: 7.939E-18, diffor: 6.945E-09, } etotal : -1.06148401E+00 entropy : 0.00000000E+00 fermie : 2.60507877E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -5.68214884E-03, -9.98371228E-05, -9.98371228E-05, ] - [ -9.98371228E-05, -5.68214884E-03, -9.98371227E-05, ] - [ -9.98371228E-05, -9.98371227E-05, -5.68214884E-03, ] pressure_GPa: 1.6717E+02 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H] - [ 2.5564E-01, 2.5564E-01, 2.5564E-01, H] cartesian_forces: # hartree/bohr - [ 2.36279750E-06, 2.36279995E-06, 2.36279995E-06, ] - [ 0.00000000E+00, -2.36279995E-06, -2.36279995E-06, ] force_length_stats: {min: 3.34150373E-06, max: 4.09248814E-06, mean: 3.71699593E-06, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.39892037 2 2.00000 2.41558242 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 7.66911000000000E-01 7.66911000000000E-01 7.66911000000000E-01 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.55637000000000E-01 2.55637000000000E-01 2.55637000000000E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.36280E-06 1.92922E-06 (free atoms) 2.36279749587211E-06 2.36279994549306E-06 2.36279994549306E-06 0.00000000000000E+00 -2.36279994549306E-06 -2.36279994549306E-06 Gradient of E wrt nuclear positions in reduced coordinates (gred) -7.08839248761634E-06 -7.08839983647918E-06 -7.08839983647918E-06 -0.00000000000000E+00 7.08839983647918E-06 7.08839983647918E-06 Total energy (etotal) [Ha]= -1.06148400947253E+00 At Broyd/MD step 1, gradients are converged : max grad (force/stress) = 2.3628E-06 < tolmxf= 2.0000E-05 ha/bohr (free atoms) ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 29.520E-19; max= 79.386E-19 reduced coordinates (array xred) for 2 atoms 0.000000000000 0.000000000000 0.000000000000 0.255637000000 0.255637000000 0.255637000000 rms dE/dt= 6.4708E-06; max dE/dt= 7.0884E-06; dE/dt below (all hartree) 1 -0.000007088392 -0.000007088400 -0.000007088400 2 -0.000000000000 0.000007088400 0.000007088400 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 2 0.40583182221697 0.40583182221697 0.40583182221697 cartesian forces (hartree/bohr) at end: 1 0.00000118139875 0.00000236279995 0.00000236279995 2 -0.00000118139875 -0.00000236279995 -0.00000236279995 frms,max,avg= 2.0462445E-06 2.3627999E-06 1.181E-06 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 0.00006074996107 0.00012150004811 0.00012150004811 2 -0.00006074996107 -0.00012150004811 -0.00012150004811 frms,max,avg= 1.0522212E-04 1.2150005E-04 6.075E-05 0.000E+00 0.000E+00 e/A length scales= 3.000000000000 3.000000000000 3.000000000000 bohr = 1.587531625770 1.587531625770 1.587531625770 angstroms Fermi (or HOMO) energy (hartree) = 0.26051 Average Vxc (hartree)= -0.44952 Eigenvalues (hartree) for nkpt= 20 k points: kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord) -0.44462 prteigrs : prtvol=0 or 1, do not print more k-points. --- !EnergyTerms iteration_state : {dtset: 5, timimage: 1, image: 1, itime: 1, icycle: 1, } comment : Components of total free energy in Hartree kinetic : 1.39869327661040E+00 hartree : 1.05641568140405E-01 xc : -7.93850350856755E-01 Ewald energy : -1.02549460571959E+00 psp_core : 6.22030071870939E-03 local_psp : -7.52694198365695E-01 non_local_psp : 0.00000000000000E+00 total_energy : -1.06148400947253E+00 total_energy_eV : -2.88844488430088E+01 band_energy : -1.80523037287060E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.68214884E-03 sigma(3 2)= -9.98371227E-05 sigma(2 2)= -5.68214884E-03 sigma(3 1)= -9.98371228E-05 sigma(3 3)= -5.68214884E-03 sigma(2 1)= -9.98371228E-05 -Cartesian components of stress tensor (GPa) [Pressure= 1.6717E+02 GPa] - sigma(1 1)= -1.67174562E+02 sigma(3 2)= -2.93730907E+00 - sigma(2 2)= -1.67174563E+02 sigma(3 1)= -2.93730907E+00 - sigma(3 3)= -1.67174563E+02 sigma(2 1)= -2.93730907E+00 -------------------------------------------------------------------------------- IMAGE COPY - CELL # 2/ 11 -------------------------------------------------------------------------------- Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000 R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000 R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333 Unit cell volume ucvol= 2.7000000E+01 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12 ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429 getcut : COMMENT - Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2 is sufficient for exact treatment of convolution. Such a large boxcut is a waste : you could raise ecut e.g. ecut= 19.739209 Hartrees makes boxcut=2 -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598 ================================================================================ === [ionmov= 3] Broyden-Fletcher-Goldfard-Shanno method (forces,Tot energy) ================================================================================ --- Iteration: ( 1/20) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 5, timimage: 1, image: 2, itime: 1, icycle: 1, } solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, } tolerances: {toldff: 2.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.0596919676410 -1.060E+00 6.016E-07 1.856E+00 1.847E-03 1.847E-03 ETOT 2 -1.0613718973641 -1.680E-03 1.200E-09 7.538E-03 3.246E-03 1.399E-03 ETOT 3 -1.0613736771596 -1.780E-06 3.674E-09 1.052E-04 4.682E-05 1.446E-03 ETOT 4 -1.0613737074185 -3.026E-08 1.405E-10 2.089E-08 2.130E-05 1.468E-03 ETOT 5 -1.0613737074230 -4.496E-12 1.593E-14 6.369E-12 6.855E-07 1.468E-03 ETOT 6 -1.0613737074230 2.220E-16 9.928E-18 5.912E-15 9.638E-09 1.468E-03 At SCF step 6, forces are converged : for the second time, max diff in force= 9.638E-09 < toldff= 2.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.65134235E-03 sigma(3 2)= -1.08268669E-04 sigma(2 2)= -5.74566617E-03 sigma(3 1)= -1.25565695E-04 sigma(3 3)= -5.74566617E-03 sigma(2 1)= -1.25565695E-04 --- !ResultsGS iteration_state: {dtset: 5, timimage: 1, image: 2, itime: 1, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 3.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 3.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 3.0000000, ] lattice_lengths: [ 3.00000, 3.00000, 3.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 2.7000000E+01 convergence: {deltae: 2.220E-16, res2: 5.912E-15, residm: 9.928E-18, diffor: 9.638E-09, } etotal : -1.06137371E+00 entropy : 0.00000000E+00 fermie : 2.58528176E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -5.65134235E-03, -1.25565695E-04, -1.25565695E-04, ] - [ -1.25565695E-04, -5.74566617E-03, -1.08268669E-04, ] - [ -1.25565695E-04, -1.08268669E-04, -5.74566617E-03, ] pressure_GPa: 1.6812E+02 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H] - [ 3.0451E-01, 2.2646E-01, 2.2646E-01, H] cartesian_forces: # hartree/bohr - [ -3.13379332E-04, -1.46824189E-03, -1.46824189E-03, ] - [ 0.00000000E+00, 1.46824189E-03, 1.46824189E-03, ] force_length_stats: {min: 2.07640759E-03, max: 2.09992264E-03, mean: 2.08816511E-03, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.40495875 2 2.00000 2.45186903 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 9.13528800000000E-01 6.79386484437448E-01 6.79386484437448E-01 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.04509600000000E-01 2.26462161479149E-01 2.26462161479149E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.46824E-03 1.19881E-03 (free atoms) -3.13379332176370E-04 -1.46824188642787E-03 -1.46824188642787E-03 0.00000000000000E+00 1.46824188642787E-03 1.46824188642787E-03 Gradient of E wrt nuclear positions in reduced coordinates (gred) 9.40137996529111E-04 4.40472565928362E-03 4.40472565928362E-03 -0.00000000000000E+00 -4.40472565928362E-03 -4.40472565928362E-03 Total energy (etotal) [Ha]= -1.06137370742304E+00 --- Iteration: ( 2/20) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 5, timimage: 1, image: 2, itime: 2, icycle: 1, } solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, } tolerances: {toldff: 2.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.0613776157952 -1.061E+00 1.900E-12 8.943E-05 1.145E-03 1.145E-03 ETOT 2 -1.0613776183913 -2.596E-09 7.653E-16 8.439E-08 4.874E-05 1.194E-03 ETOT 3 -1.0613776184072 -1.594E-11 8.889E-14 1.006E-09 1.542E-06 1.196E-03 ETOT 4 -1.0613776184075 -2.773E-13 1.703E-15 1.796E-12 9.939E-08 1.196E-03 At SCF step 4, forces are converged : for the second time, max diff in force= 9.939E-08 < toldff= 2.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.63951650E-03 sigma(3 2)= -1.02303765E-04 sigma(2 2)= -5.74010991E-03 sigma(3 1)= -1.17891085E-04 sigma(3 3)= -5.74010991E-03 sigma(2 1)= -1.17891085E-04 --- !ResultsGS iteration_state: {dtset: 5, timimage: 1, image: 2, itime: 2, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 3.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 3.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 3.0000000, ] lattice_lengths: [ 3.00000, 3.00000, 3.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 2.7000000E+01 convergence: {deltae: -2.773E-13, res2: 1.796E-12, residm: 1.703E-15, diffor: 9.939E-08, } etotal : -1.06137762E+00 entropy : 0.00000000E+00 fermie : 2.58910544E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -5.63951650E-03, -1.17891085E-04, -1.17891085E-04, ] - [ -1.17891085E-04, -5.74010991E-03, -1.02303765E-04, ] - [ -1.17891085E-04, -1.02303765E-04, -5.74010991E-03, ] pressure_GPa: 1.6789E+02 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H] - [ 3.0451E-01, 2.2695E-01, 2.2695E-01, H] cartesian_forces: # hartree/bohr - [ 1.91639638E-05, -1.19574499E-03, -1.19574499E-03, ] - [ 0.00000000E+00, 1.19574499E-03, 1.19574499E-03, ] force_length_stats: {min: 1.69103878E-03, max: 1.69114737E-03, mean: 1.69109308E-03, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.40487664 2 2.00000 2.45027854 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 9.13528800000000E-01 6.80854726323876E-01 6.80854726323876E-01 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.04509600000000E-01 2.26951575441292E-01 2.26951575441292E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.19574E-03 9.76322E-04 (free atoms) 1.91639638363867E-05 -1.19574499098982E-03 -1.19574499098982E-03 0.00000000000000E+00 1.19574499098982E-03 1.19574499098982E-03 Gradient of E wrt nuclear positions in reduced coordinates (gred) -5.74918915091602E-05 3.58723497296946E-03 3.58723497296946E-03 -0.00000000000000E+00 -3.58723497296946E-03 -3.58723497296946E-03 Total energy (etotal) [Ha]= -1.06137761840748E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-3.91098E-06 Relative =-3.68483E-06 --- Iteration: ( 3/20) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 5, timimage: 1, image: 2, itime: 3, icycle: 1, } solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, } tolerances: {toldff: 2.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.0613853637651 -1.061E+00 3.835E-11 1.729E-03 2.278E-04 2.278E-04 ETOT 2 -1.0613854132202 -4.946E-08 1.488E-14 1.628E-06 2.205E-04 7.240E-06 ETOT 3 -1.0613854135295 -3.093E-10 1.776E-12 1.924E-08 6.937E-06 3.029E-07 ETOT 4 -1.0613854135348 -5.363E-12 3.312E-14 3.499E-11 4.409E-07 1.380E-07 ETOT 5 -1.0613854135348 -1.799E-14 6.775E-17 1.067E-13 4.289E-10 1.376E-07 At SCF step 5, forces are converged : for the second time, max diff in force= 4.289E-10 < toldff= 2.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.58827739E-03 sigma(3 2)= -7.59196951E-05 sigma(2 2)= -5.71525165E-03 sigma(3 1)= -8.43280255E-05 sigma(3 3)= -5.71525165E-03 sigma(2 1)= -8.43280255E-05 --- !ResultsGS iteration_state: {dtset: 5, timimage: 1, image: 2, itime: 3, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 3.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 3.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 3.0000000, ] lattice_lengths: [ 3.00000, 3.00000, 3.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 2.7000000E+01 convergence: {deltae: -1.799E-14, res2: 1.067E-13, residm: 6.775E-17, diffor: 4.289E-10, } etotal : -1.06138541E+00 entropy : 0.00000000E+00 fermie : 2.60610245E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -5.58827739E-03, -8.43280255E-05, -8.43280255E-05, ] - [ -8.43280255E-05, -5.71525165E-03, -7.59196951E-05, ] - [ -8.43280255E-05, -7.59196951E-05, -5.71525165E-03, ] pressure_GPa: 1.6690E+02 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H] - [ 3.0451E-01, 2.2913E-01, 2.2913E-01, H] cartesian_forces: # hartree/bohr - [ 1.46068480E-03, -1.37567784E-07, -1.37567784E-07, ] - [ 0.00000000E+00, 1.37567784E-07, 1.37567784E-07, ] force_length_stats: {min: 1.94550226E-07, max: 1.46068482E-03, mean: 7.30439683E-04, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.40449923 2 2.00000 2.45432163 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 9.13528800000000E-01 6.87402265708451E-01 6.87402265708451E-01 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.04509600000000E-01 2.29134088569484E-01 2.29134088569484E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.37568E-07 1.12324E-07 (free atoms) 1.46068480305410E-03 -1.37567783756565E-07 -1.37567783756565E-07 0.00000000000000E+00 1.37567783756565E-07 1.37567783756565E-07 Gradient of E wrt nuclear positions in reduced coordinates (gred) -4.38205440916230E-03 4.12703351269694E-07 4.12703351269694E-07 -0.00000000000000E+00 -4.12703351269694E-07 -4.12703351269694E-07 Total energy (etotal) [Ha]= -1.06138541353485E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-7.79513E-06 Relative =-7.34432E-06 At Broyd/MD step 3, gradients are converged : max grad (force/stress) = 1.3757E-07 < tolmxf= 2.0000E-05 ha/bohr (free atoms) ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 49.168E-18; max= 67.748E-18 reduced coordinates (array xred) for 2 atoms 0.000000000000 0.000000000000 0.000000000000 0.304509600000 0.229134088569 0.229134088569 rms dE/dt= 1.7890E-03; max dE/dt= 4.1270E-07; dE/dt below (all hartree) 1 -0.004382054409 0.000000412703 0.000000412703 2 -0.000000000000 -0.000000412703 -0.000000412703 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 2 0.48341862035057 0.36375761214604 0.36375761214604 cartesian forces (hartree/bohr) at end: 1 0.00073034240153 -0.00000013756778 -0.00000013756778 2 -0.00073034240153 0.00000013756778 0.00000013756778 frms,max,avg= 4.2166340E-04 7.3034240E-04 7.303E-04 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 0.03755571312329 -0.00000707401927 -0.00000707401927 2 -0.03755571312329 0.00000707401927 0.00000707401927 frms,max,avg= 2.1682802E-02 3.7555713E-02 3.756E-02 0.000E+00 0.000E+00 e/A length scales= 3.000000000000 3.000000000000 3.000000000000 bohr = 1.587531625770 1.587531625770 1.587531625770 angstroms Fermi (or HOMO) energy (hartree) = 0.26061 Average Vxc (hartree)= -0.44958 Eigenvalues (hartree) for nkpt= 20 k points: kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord) -0.44492 prteigrs : prtvol=0 or 1, do not print more k-points. --- !EnergyTerms iteration_state : {dtset: 5, timimage: 1, image: 2, itime: 3, icycle: 1, } comment : Components of total free energy in Hartree kinetic : 1.39676203917284E+00 hartree : 1.05063271870942E-01 xc : -7.93469397350955E-01 Ewald energy : -1.02571963630631E+00 psp_core : 6.22030071870939E-03 local_psp : -7.50241991640074E-01 non_local_psp : 0.00000000000000E+00 total_energy : -1.06138541353485E+00 total_energy_eV : -2.88817659111015E+01 band_energy : -1.80654769940547E-01 ... rms coord change= 1.5426E-03 atom, delta coord (reduced): 1 0.000000000000 0.000000000000 0.000000000000 2 0.000000000000 0.002671927090 0.002671927090 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.58827739E-03 sigma(3 2)= -7.59196951E-05 sigma(2 2)= -5.71525165E-03 sigma(3 1)= -8.43280255E-05 sigma(3 3)= -5.71525165E-03 sigma(2 1)= -8.43280255E-05 -Cartesian components of stress tensor (GPa) [Pressure= 1.6690E+02 GPa] - sigma(1 1)= -1.64412769E+02 sigma(3 2)= -2.23363417E+00 - sigma(2 2)= -1.68148480E+02 sigma(3 1)= -2.48101575E+00 - sigma(3 3)= -1.68148480E+02 sigma(2 1)= -2.48101575E+00 -------------------------------------------------------------------------------- IMAGE COPY - CELL # 3/ 11 -------------------------------------------------------------------------------- Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000 R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000 R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333 Unit cell volume ucvol= 2.7000000E+01 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12 ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429 getcut : COMMENT - Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2 is sufficient for exact treatment of convolution. Such a large boxcut is a waste : you could raise ecut e.g. ecut= 19.739209 Hartrees makes boxcut=2 -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598 ================================================================================ === [ionmov= 3] Broyden-Fletcher-Goldfard-Shanno method (forces,Tot energy) ================================================================================ --- Iteration: ( 1/20) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 5, timimage: 1, image: 3, itime: 1, icycle: 1, } solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, } tolerances: {toldff: 2.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.0595280191015 -1.060E+00 1.147E-06 1.690E+00 2.129E-03 2.129E-03 ETOT 2 -1.0610228104622 -1.495E-03 1.147E-09 7.716E-03 2.110E-03 1.876E-05 ETOT 3 -1.0610248425933 -2.032E-06 9.290E-09 9.586E-05 5.334E-06 1.342E-05 ETOT 4 -1.0610248704510 -2.786E-08 1.274E-10 2.237E-08 1.267E-05 7.502E-07 ETOT 5 -1.0610248704565 -5.529E-12 1.732E-14 5.294E-12 7.394E-07 1.077E-08 ETOT 6 -1.0610248704565 1.554E-15 8.491E-18 3.754E-15 9.698E-09 1.074E-09 At SCF step 6, forces are converged : for the second time, max diff in force= 9.698E-09 < toldff= 2.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.45434518E-03 sigma(3 2)= -5.17824700E-05 sigma(2 2)= -5.75971651E-03 sigma(3 1)= -4.37697137E-05 sigma(3 3)= -5.75971651E-03 sigma(2 1)= -4.37697137E-05 --- !ResultsGS iteration_state: {dtset: 5, timimage: 1, image: 3, itime: 1, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 3.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 3.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 3.0000000, ] lattice_lengths: [ 3.00000, 3.00000, 3.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 2.7000000E+01 convergence: {deltae: 1.554E-15, res2: 3.754E-15, residm: 8.491E-18, diffor: 9.698E-09, } etotal : -1.06102487E+00 entropy : 0.00000000E+00 fermie : 2.59832132E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -5.45434518E-03, -4.37697137E-05, -4.37697137E-05, ] - [ -4.37697137E-05, -5.75971651E-03, -5.17824700E-05, ] - [ -4.37697137E-05, -5.17824700E-05, -5.75971651E-03, ] pressure_GPa: 1.6646E+02 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H] - [ 3.5338E-01, 1.9729E-01, 1.9729E-01, H] cartesian_forces: # hartree/bohr - [ 3.52223325E-03, 1.07362831E-09, 1.07362831E-09, ] - [ 0.00000000E+00, -1.07362831E-09, -1.07362831E-09, ] force_length_stats: {min: 1.51833972E-09, max: 3.52223325E-03, mean: 1.76111738E-03, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.42271339 2 2.00000 2.48042802 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 1.06014660000000E+00 5.91861968874897E-01 5.91861968874897E-01 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.53382200000000E-01 1.97287322958299E-01 1.97287322958299E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.07363E-09 8.76614E-10 (free atoms) 3.52223324926812E-03 1.07362831310581E-09 1.07362831310581E-09 0.00000000000000E+00 -1.07362831310581E-09 -1.07362831310581E-09 Gradient of E wrt nuclear positions in reduced coordinates (gred) -1.05666997478044E-02 -3.22088493931742E-09 -3.22088493931742E-09 -0.00000000000000E+00 3.22088493931742E-09 3.22088493931742E-09 Total energy (etotal) [Ha]= -1.06102487045648E+00 At Broyd/MD step 1, gradients are converged : max grad (force/stress) = 1.0736E-09 < tolmxf= 2.0000E-05 ha/bohr (free atoms) ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 35.310E-19; max= 84.908E-19 reduced coordinates (array xred) for 2 atoms 0.000000000000 0.000000000000 0.000000000000 0.353382200000 0.197287322958 0.197287322958 rms dE/dt= 4.3138E-03; max dE/dt= 3.2209E-09; dE/dt below (all hartree) 1 -0.010566699748 -0.000000003221 -0.000000003221 2 -0.000000000000 0.000000003221 0.000000003221 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 2 0.56100541848418 0.31319986455980 0.31319986455980 cartesian forces (hartree/bohr) at end: 1 0.00176111662463 0.00000000107363 0.00000000107363 2 -0.00176111662463 -0.00000000107363 -0.00000000107363 frms,max,avg= 1.0167812E-03 1.7611166E-03 1.761E-03 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 0.09056025036081 0.00000005520818 0.00000005520818 2 -0.09056025036081 -0.00000005520818 -0.00000005520818 frms,max,avg= 5.2284985E-02 9.0560250E-02 9.056E-02 0.000E+00 0.000E+00 e/A length scales= 3.000000000000 3.000000000000 3.000000000000 bohr = 1.587531625770 1.587531625770 1.587531625770 angstroms Fermi (or HOMO) energy (hartree) = 0.25983 Average Vxc (hartree)= -0.44963 Eigenvalues (hartree) for nkpt= 20 k points: kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord) -0.44624 prteigrs : prtvol=0 or 1, do not print more k-points. --- !EnergyTerms iteration_state : {dtset: 5, timimage: 1, image: 3, itime: 1, icycle: 1, } comment : Components of total free energy in Hartree kinetic : 1.39218895616391E+00 hartree : 1.03881589158903E-01 xc : -7.92658074181848E-01 Ewald energy : -1.02446847538922E+00 psp_core : 6.22030071870939E-03 local_psp : -7.46189166926940E-01 non_local_psp : 0.00000000000000E+00 total_energy : -1.06102487045648E+00 total_energy_eV : -2.88719550349982E+01 band_energy : -1.82464519112239E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.45434518E-03 sigma(3 2)= -5.17824700E-05 sigma(2 2)= -5.75971651E-03 sigma(3 1)= -4.37697137E-05 sigma(3 3)= -5.75971651E-03 sigma(2 1)= -4.37697137E-05 -Cartesian components of stress tensor (GPa) [Pressure= 1.6646E+02 GPa] - sigma(1 1)= -1.60472349E+02 sigma(3 2)= -1.52349261E+00 - sigma(2 2)= -1.69456682E+02 sigma(3 1)= -1.28774922E+00 - sigma(3 3)= -1.69456682E+02 sigma(2 1)= -1.28774922E+00 -------------------------------------------------------------------------------- IMAGE COPY - CELL # 4/ 11 -------------------------------------------------------------------------------- Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000 R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000 R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333 Unit cell volume ucvol= 2.7000000E+01 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12 ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429 getcut : COMMENT - Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2 is sufficient for exact treatment of convolution. Such a large boxcut is a waste : you could raise ecut e.g. ecut= 19.739209 Hartrees makes boxcut=2 -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598 ================================================================================ === [ionmov= 3] Broyden-Fletcher-Goldfard-Shanno method (forces,Tot energy) ================================================================================ --- Iteration: ( 1/20) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 5, timimage: 1, image: 4, itime: 1, icycle: 1, } solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, } tolerances: {toldff: 2.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.0591458917657 -1.059E+00 2.049E-06 1.465E+00 7.672E-04 7.672E-04 ETOT 2 -1.0603632567446 -1.217E-03 1.359E-09 8.634E-03 7.837E-04 1.653E-05 ETOT 3 -1.0603660071154 -2.750E-06 1.390E-08 8.000E-05 3.425E-05 1.772E-05 ETOT 4 -1.0603660302117 -2.310E-08 2.113E-10 3.311E-08 4.830E-06 1.289E-05 ETOT 5 -1.0603660302223 -1.058E-11 1.644E-13 7.500E-12 8.140E-07 1.208E-05 ETOT 6 -1.0603660302223 -4.441E-15 1.657E-17 7.882E-15 1.007E-08 1.207E-05 At SCF step 6, forces are converged : for the second time, max diff in force= 1.007E-08 < toldff= 2.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.25537632E-03 sigma(3 2)= -3.18556649E-05 sigma(2 2)= -5.80061222E-03 sigma(3 1)= 1.76661490E-06 sigma(3 3)= -5.80061222E-03 sigma(2 1)= 1.76661490E-06 --- !ResultsGS iteration_state: {dtset: 5, timimage: 1, image: 4, itime: 1, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 3.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 3.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 3.0000000, ] lattice_lengths: [ 3.00000, 3.00000, 3.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 2.7000000E+01 convergence: {deltae: -4.441E-15, res2: 7.882E-15, residm: 1.657E-17, diffor: 1.007E-08, } etotal : -1.06036603E+00 entropy : 0.00000000E+00 fermie : 2.58004902E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -5.25537632E-03, 1.76661490E-06, 1.76661490E-06, ] - [ 1.76661490E-06, -5.80061222E-03, -3.18556649E-05, ] - [ 1.76661490E-06, -3.18556649E-05, -5.80061222E-03, ] pressure_GPa: 1.6531E+02 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H] - [ 4.0225E-01, 1.6084E-01, 1.6084E-01, H] cartesian_forces: # hartree/bohr - [ 5.26814776E-03, 1.20677989E-05, 1.20677989E-05, ] - [ 0.00000000E+00, -1.20677989E-05, -1.20677989E-05, ] force_length_stats: {min: 1.70664448E-05, max: 5.26817540E-03, mean: 2.64262092E-03, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.45162676 2 2.00000 2.48332165 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 1.20676440000000E+00 4.82507369313932E-01 4.82507369313932E-01 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 4.02254800000000E-01 1.60835789771311E-01 1.60835789771311E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.20678E-05 9.85332E-06 (free atoms) 5.26814776017023E-03 1.20677988725792E-05 1.20677988725792E-05 0.00000000000000E+00 -1.20677988725792E-05 -1.20677988725792E-05 Gradient of E wrt nuclear positions in reduced coordinates (gred) -1.58044432805107E-02 -3.62033966177375E-05 -3.62033966177375E-05 -0.00000000000000E+00 3.62033966177375E-05 3.62033966177375E-05 Total energy (etotal) [Ha]= -1.06036603022234E+00 At Broyd/MD step 1, gradients are converged : max grad (force/stress) = 1.2068E-05 < tolmxf= 2.0000E-05 ha/bohr (free atoms) ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 50.764E-19; max= 16.573E-18 reduced coordinates (array xred) for 2 atoms 0.000000000000 0.000000000000 0.000000000000 0.402254800000 0.160835789771 0.160835789771 rms dE/dt= 6.4522E-03; max dE/dt= 3.6203E-05; dE/dt below (all hartree) 1 -0.015804443281 -0.000036203397 -0.000036203397 2 -0.000000000000 0.000036203397 0.000036203397 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 2 0.63859221661779 0.25533190281765 0.25533190281765 cartesian forces (hartree/bohr) at end: 1 0.00263407388009 0.00001206779887 0.00001206779887 2 -0.00263407388009 -0.00001206779887 -0.00001206779887 frms,max,avg= 1.5208152E-03 2.6340739E-03 2.634E-03 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 0.13544951351473 0.00062055111622 0.00062055111622 2 -0.13544951351473 -0.00062055111622 -0.00062055111622 frms,max,avg= 7.8203454E-02 1.3544951E-01 1.354E-01 0.000E+00 0.000E+00 e/A length scales= 3.000000000000 3.000000000000 3.000000000000 bohr = 1.587531625770 1.587531625770 1.587531625770 angstroms Fermi (or HOMO) energy (hartree) = 0.25800 Average Vxc (hartree)= -0.44968 Eigenvalues (hartree) for nkpt= 20 k points: kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord) -0.44863 prteigrs : prtvol=0 or 1, do not print more k-points. --- !EnergyTerms iteration_state : {dtset: 5, timimage: 1, image: 4, itime: 1, icycle: 1, } comment : Components of total free energy in Hartree kinetic : 1.38486134510450E+00 hartree : 1.02048043071413E-01 xc : -7.91403583805131E-01 Ewald energy : -1.02154324656599E+00 psp_core : 6.22030071870939E-03 local_psp : -7.40548888745835E-01 non_local_psp : 0.00000000000000E+00 total_energy : -1.06036603022234E+00 total_energy_eV : -2.88540270804844E+01 band_energy : -1.86158004982904E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.25537632E-03 sigma(3 2)= -3.18556649E-05 sigma(2 2)= -5.80061222E-03 sigma(3 1)= 1.76661490E-06 sigma(3 3)= -5.80061222E-03 sigma(2 1)= 1.76661490E-06 -Cartesian components of stress tensor (GPa) [Pressure= 1.6531E+02 GPa] - sigma(1 1)= -1.54618483E+02 sigma(3 2)= -9.37225862E-01 - sigma(2 2)= -1.70659875E+02 sigma(3 1)= 5.19755960E-02 - sigma(3 3)= -1.70659875E+02 sigma(2 1)= 5.19755960E-02 -------------------------------------------------------------------------------- IMAGE COPY - CELL # 5/ 11 -------------------------------------------------------------------------------- Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000 R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000 R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333 Unit cell volume ucvol= 2.7000000E+01 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12 ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429 getcut : COMMENT - Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2 is sufficient for exact treatment of convolution. Such a large boxcut is a waste : you could raise ecut e.g. ecut= 19.739209 Hartrees makes boxcut=2 -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598 ================================================================================ === [ionmov= 3] Broyden-Fletcher-Goldfard-Shanno method (forces,Tot energy) ================================================================================ --- Iteration: ( 1/20) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 5, timimage: 1, image: 5, itime: 1, icycle: 1, } solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, } tolerances: {toldff: 2.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.0587561170120 -1.059E+00 3.268E-06 1.191E+00 2.256E-04 2.256E-04 ETOT 2 -1.0596102652678 -8.541E-04 5.588E-10 1.016E-02 1.840E-04 4.161E-05 ETOT 3 -1.0596141931030 -3.928E-06 1.104E-08 4.509E-05 4.441E-05 2.793E-06 ETOT 4 -1.0596142040969 -1.099E-08 1.180E-10 4.190E-08 2.128E-06 6.644E-07 ETOT 5 -1.0596142041073 -1.038E-11 4.693E-14 1.806E-11 6.251E-07 3.930E-08 ETOT 6 -1.0596142041073 -3.553E-15 3.926E-17 1.018E-14 1.909E-08 2.021E-08 At SCF step 6, forces are converged : for the second time, max diff in force= 1.909E-08 < toldff= 2.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.01362218E-03 sigma(3 2)= -1.88870996E-05 sigma(2 2)= -5.81989768E-03 sigma(3 1)= 1.55909213E-05 sigma(3 3)= -5.81989768E-03 sigma(2 1)= 1.55909213E-05 --- !ResultsGS iteration_state: {dtset: 5, timimage: 1, image: 5, itime: 1, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 3.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 3.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 3.0000000, ] lattice_lengths: [ 3.00000, 3.00000, 3.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 2.7000000E+01 convergence: {deltae: -3.553E-15, res2: 1.018E-14, residm: 3.926E-17, diffor: 1.909E-08, } etotal : -1.05961420E+00 entropy : 0.00000000E+00 fermie : 2.55156914E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -5.01362218E-03, 1.55909213E-05, 1.55909213E-05, ] - [ 1.55909213E-05, -5.81989768E-03, -1.88870996E-05, ] - [ 1.55909213E-05, -1.88870996E-05, -5.81989768E-03, ] pressure_GPa: 1.6332E+02 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H] - [ 4.5113E-01, 1.2438E-01, 1.2438E-01, H] cartesian_forces: # hartree/bohr - [ 4.37631576E-03, 2.02082229E-08, 2.02082229E-08, ] - [ 0.00000000E+00, -2.02082229E-08, -2.02082229E-08, ] force_length_stats: {min: 2.85787430E-08, max: 4.37631576E-03, mean: 2.18817217E-03, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.48138552 2 2.00000 2.56120148 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 1.35338220000000E+00 3.73152769752967E-01 3.73152769752967E-01 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 4.51127400000000E-01 1.24384256584322E-01 1.24384256584322E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.02082E-08 1.64999E-08 (free atoms) 4.37631575631489E-03 2.02082229496730E-08 2.02082229496730E-08 0.00000000000000E+00 -2.02082229496730E-08 -2.02082229496730E-08 Gradient of E wrt nuclear positions in reduced coordinates (gred) -1.31289472689447E-02 -6.06246688490190E-08 -6.06246688490190E-08 -0.00000000000000E+00 6.06246688490190E-08 6.06246688490190E-08 Total energy (etotal) [Ha]= -1.05961420410733E+00 At Broyd/MD step 1, gradients are converged : max grad (force/stress) = 2.0208E-08 < tolmxf= 2.0000E-05 ha/bohr (free atoms) ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 11.230E-18; max= 39.262E-18 reduced coordinates (array xred) for 2 atoms 0.000000000000 0.000000000000 0.000000000000 0.451127400000 0.124384256584 0.124384256584 rms dE/dt= 5.3599E-03; max dE/dt= 6.0625E-08; dE/dt below (all hartree) 1 -0.013128947269 -0.000000060625 -0.000000060625 2 -0.000000000000 0.000000060625 0.000000060625 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 2 0.71617901475139 0.19746394107550 0.19746394107550 cartesian forces (hartree/bohr) at end: 1 0.00218815787816 0.00000002020822 0.00000002020822 2 -0.00218815787816 -0.00000002020822 -0.00000002020822 frms,max,avg= 1.2633335E-03 2.1881579E-03 2.188E-03 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 0.11251959268518 0.00000103914852 0.00000103914852 2 -0.11251959268518 -0.00000103914852 -0.00000103914852 frms,max,avg= 6.4963217E-02 1.1251959E-01 1.125E-01 0.000E+00 0.000E+00 e/A length scales= 3.000000000000 3.000000000000 3.000000000000 bohr = 1.587531625770 1.587531625770 1.587531625770 angstroms Fermi (or HOMO) energy (hartree) = 0.25516 Average Vxc (hartree)= -0.44968 Eigenvalues (hartree) for nkpt= 20 k points: kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord) -0.45151 prteigrs : prtvol=0 or 1, do not print more k-points. --- !EnergyTerms iteration_state : {dtset: 5, timimage: 1, image: 5, itime: 1, icycle: 1, } comment : Components of total free energy in Hartree kinetic : 1.37723375860856E+00 hartree : 1.00184655693047E-01 xc : -7.90141298125948E-01 Ewald energy : -1.01730630042698E+00 psp_core : 6.22030071870939E-03 local_psp : -7.35805320574726E-01 non_local_psp : 0.00000000000000E+00 total_energy : -1.05961420410733E+00 total_energy_eV : -2.88335688514730E+01 band_energy : -1.91096886415252E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.01362218E-03 sigma(3 2)= -1.88870996E-05 sigma(2 2)= -5.81989768E-03 sigma(3 1)= 1.55909213E-05 sigma(3 3)= -5.81989768E-03 sigma(2 1)= 1.55909213E-05 -Cartesian components of stress tensor (GPa) [Pressure= 1.6332E+02 GPa] - sigma(1 1)= -1.47505832E+02 sigma(3 2)= -5.55677562E-01 - sigma(2 2)= -1.71227273E+02 sigma(3 1)= 4.58700664E-01 - sigma(3 3)= -1.71227273E+02 sigma(2 1)= 4.58700664E-01 -------------------------------------------------------------------------------- IMAGE COPY - CELL # 6/ 11 -------------------------------------------------------------------------------- Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000 R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000 R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333 Unit cell volume ucvol= 2.7000000E+01 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12 ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429 getcut : COMMENT - Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2 is sufficient for exact treatment of convolution. Such a large boxcut is a waste : you could raise ecut e.g. ecut= 19.739209 Hartrees makes boxcut=2 -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598 ================================================================================ === [ionmov= 3] Broyden-Fletcher-Goldfard-Shanno method (forces,Tot energy) ================================================================================ --- Iteration: ( 1/20) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 5, timimage: 1, image: 6, itime: 1, icycle: 1, } solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, } tolerances: {toldff: 2.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.0585452044477 -1.059E+00 3.592E-06 9.905E-01 1.059E-03 1.059E-03 ETOT 2 -1.0591685162098 -6.233E-04 9.027E-11 1.029E-02 6.276E-04 1.687E-03 ETOT 3 -1.0591728767712 -4.361E-06 4.436E-08 2.043E-05 4.523E-05 1.732E-03 ETOT 4 -1.0591728805067 -3.736E-09 2.375E-11 7.017E-09 3.239E-06 1.729E-03 ETOT 5 -1.0591728805078 -1.106E-12 2.271E-15 3.164E-12 4.232E-07 1.728E-03 ETOT 6 -1.0591728805078 -6.439E-15 3.002E-18 4.379E-15 3.772E-09 1.728E-03 At SCF step 6, forces are converged : for the second time, max diff in force= 3.772E-09 < toldff= 2.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.59246461E-03 sigma(3 2)= 3.63174092E-06 sigma(2 2)= -5.84556877E-03 sigma(3 1)= 6.30422424E-14 sigma(3 3)= -5.84556877E-03 sigma(2 1)= 6.30422424E-14 --- !ResultsGS iteration_state: {dtset: 5, timimage: 1, image: 6, itime: 1, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 3.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 3.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 3.0000000, ] lattice_lengths: [ 3.00000, 3.00000, 3.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 2.7000000E+01 convergence: {deltae: -6.439E-15, res2: 4.379E-15, residm: 3.002E-18, diffor: 3.772E-09, } etotal : -1.05917288E+00 entropy : 0.00000000E+00 fermie : 2.59283553E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -4.59246461E-03, 6.30422424E-14, 6.30422424E-14, ] - [ 6.30422424E-14, -5.84556877E-03, 3.63174092E-06, ] - [ 6.30422424E-14, 3.63174092E-06, -5.84556877E-03, ] pressure_GPa: 1.5969E+02 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H] - [ 5.0000E-01, 1.2438E-01, 1.2438E-01, H] cartesian_forces: # hartree/bohr - [ 3.06208276E-12, 1.72840293E-03, 1.72840293E-03, ] - [ 0.00000000E+00, -1.72840293E-03, -1.72840293E-03, ] force_length_stats: {min: 2.44433086E-03, max: 2.44433086E-03, mean: 2.44433086E-03, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.48799751 2 2.00000 2.53091405 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 1.50000000000000E+00 3.73152769763252E-01 3.73152769763252E-01 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 5.00000000000000E-01 1.24384256587751E-01 1.24384256587751E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.72840E-03 1.41124E-03 (free atoms) 3.06208275606581E-12 1.72840292692513E-03 1.72840292692513E-03 0.00000000000000E+00 -1.72840292692513E-03 -1.72840292692513E-03 Gradient of E wrt nuclear positions in reduced coordinates (gred) -9.18624826819742E-12 -5.18520878077538E-03 -5.18520878077538E-03 -0.00000000000000E+00 5.18520878077538E-03 5.18520878077538E-03 Total energy (etotal) [Ha]= -1.05917288050783E+00 --- Iteration: ( 2/20) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 5, timimage: 1, image: 6, itime: 2, icycle: 1, } solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, } tolerances: {toldff: 2.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.0591787440618 -1.059E+00 1.224E-12 1.258E-04 1.603E-03 1.603E-03 ETOT 2 -1.0591787490209 -4.959E-09 1.685E-15 1.253E-07 6.179E-05 1.664E-03 ETOT 3 -1.0591787490489 -2.802E-11 1.147E-13 1.145E-09 2.413E-06 1.667E-03 ETOT 4 -1.0591787490493 -3.237E-13 1.636E-15 1.979E-12 1.615E-07 1.667E-03 ETOT 5 -1.0591787490493 -7.550E-15 5.684E-18 6.245E-15 6.530E-10 1.667E-03 At SCF step 5, forces are converged : for the second time, max diff in force= 6.530E-10 < toldff= 2.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.60149508E-03 sigma(3 2)= 2.90596274E-06 sigma(2 2)= -5.84500536E-03 sigma(3 1)= 1.10183925E-14 sigma(3 3)= -5.84500536E-03 sigma(2 1)= 1.10183925E-14 --- !ResultsGS iteration_state: {dtset: 5, timimage: 1, image: 6, itime: 2, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 3.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 3.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 3.0000000, ] lattice_lengths: [ 3.00000, 3.00000, 3.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 2.7000000E+01 convergence: {deltae: -7.550E-15, res2: 6.245E-15, residm: 5.684E-18, diffor: 6.530E-10, } etotal : -1.05917875E+00 entropy : 0.00000000E+00 fermie : 2.59064301E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -4.60149508E-03, 1.10183925E-14, 1.10183925E-14, ] - [ 1.10183925E-14, -5.84500536E-03, 2.90596274E-06, ] - [ 1.10183925E-14, 2.90596274E-06, -5.84500536E-03, ] pressure_GPa: 1.5977E+02 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H] - [ 5.0000E-01, 1.2381E-01, 1.2381E-01, H] cartesian_forces: # hartree/bohr - [ 8.46564420E-15, 1.66702358E-03, 1.66702358E-03, ] - [ 0.00000000E+00, -1.66702358E-03, -1.66702358E-03, ] force_length_stats: {min: 2.35752736E-03, max: 2.35752736E-03, mean: 2.35752736E-03, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.48823002 2 2.00000 2.53090464 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 1.50000000000000E+00 3.71424366836326E-01 3.71424366836326E-01 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 5.00000000000000E-01 1.23808122278775E-01 1.23808122278775E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.66702E-03 1.36112E-03 (free atoms) 8.46564420205969E-15 1.66702358352096E-03 1.66702358352096E-03 0.00000000000000E+00 -1.66702358352096E-03 -1.66702358352096E-03 Gradient of E wrt nuclear positions in reduced coordinates (gred) -2.53969326061791E-14 -5.00107075056288E-03 -5.00107075056288E-03 -0.00000000000000E+00 5.00107075056288E-03 5.00107075056288E-03 Total energy (etotal) [Ha]= -1.05917874904926E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-5.86854E-06 Relative =-5.54067E-06 --- Iteration: ( 3/20) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 5, timimage: 1, image: 6, itime: 3, icycle: 1, } solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, } tolerances: {toldff: 2.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.0592602658805 -1.059E+00 9.794E-10 9.186E-02 1.842E-03 1.842E-03 ETOT 2 -1.0592635770998 -3.311E-06 3.027E-12 9.420E-05 1.787E-03 5.525E-05 ETOT 3 -1.0592635972420 -2.014E-08 7.984E-11 7.876E-07 7.335E-05 1.810E-05 ETOT 4 -1.0592635974549 -2.129E-10 8.053E-13 1.507E-09 4.939E-06 2.304E-05 ETOT 5 -1.0592635974554 -4.439E-13 2.156E-15 2.952E-12 3.546E-09 2.303E-05 ETOT 6 -1.0592635974554 1.554E-15 4.375E-18 6.453E-15 8.692E-09 2.302E-05 At SCF step 6, forces are converged : for the second time, max diff in force= 8.692E-09 < toldff= 2.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.88146808E-03 sigma(3 2)= -1.36952075E-05 sigma(2 2)= -5.82127312E-03 sigma(3 1)= 1.00987710E-14 sigma(3 3)= -5.82127312E-03 sigma(2 1)= 1.00987710E-14 --- !ResultsGS iteration_state: {dtset: 5, timimage: 1, image: 6, itime: 3, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 3.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 3.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 3.0000000, ] lattice_lengths: [ 3.00000, 3.00000, 3.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 2.7000000E+01 convergence: {deltae: 1.554E-15, res2: 6.453E-15, residm: 4.375E-18, diffor: 8.692E-09, } etotal : -1.05926360E+00 entropy : 0.00000000E+00 fermie : 2.52731475E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -4.88146808E-03, 1.00987710E-14, 1.00987710E-14, ] - [ 1.00987710E-14, -5.82127312E-03, -1.36952075E-05, ] - [ 1.00987710E-14, -1.36952075E-05, -5.82127312E-03, ] pressure_GPa: 1.6205E+02 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H] - [ 5.0000E-01, 1.0631E-01, 1.0631E-01, H] cartesian_forces: # hartree/bohr - [ 8.14413232E-15, 2.30229135E-05, 2.30229135E-05, ] - [ 0.00000000E+00, -2.30229135E-05, -2.30229135E-05, ] force_length_stats: {min: 3.25593165E-05, max: 3.25593165E-05, mean: 3.25593165E-05, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.49469709 2 2.00000 2.51538006 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 1.50000000000000E+00 3.18929388420299E-01 3.18929388420299E-01 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 5.00000000000000E-01 1.06309796140100E-01 1.06309796140100E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.30229E-05 1.87981E-05 (free atoms) 8.14413231696287E-15 2.30229135166110E-05 2.30229135166110E-05 0.00000000000000E+00 -2.30229135166110E-05 -2.30229135166110E-05 Gradient of E wrt nuclear positions in reduced coordinates (gred) -2.44323969508886E-14 -6.90687405498331E-05 -6.90687405498331E-05 -0.00000000000000E+00 6.90687405498331E-05 6.90687405498331E-05 Total energy (etotal) [Ha]= -1.05926359745537E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-8.48484E-05 Relative =-8.01045E-05 --- Iteration: ( 4/20) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 5, timimage: 1, image: 6, itime: 4, icycle: 1, } solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, } tolerances: {toldff: 2.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.0592636159399 -1.059E+00 2.166E-13 2.778E-05 3.063E-05 3.063E-05 ETOT 2 -1.0592636171338 -1.194E-09 5.252E-16 3.250E-08 2.954E-05 1.083E-06 ETOT 3 -1.0592636171409 -7.098E-12 2.249E-14 3.082E-10 1.204E-06 1.208E-07 ETOT 4 -1.0592636171410 -9.015E-14 3.068E-16 4.840E-13 8.020E-08 2.010E-07 At SCF step 4, forces are converged : for the second time, max diff in force= 8.020E-08 < toldff= 2.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.88604185E-03 sigma(3 2)= -1.38799022E-05 sigma(2 2)= -5.82079695E-03 sigma(3 1)= 1.00808567E-14 sigma(3 3)= -5.82079695E-03 sigma(2 1)= 1.00808567E-14 --- !ResultsGS iteration_state: {dtset: 5, timimage: 1, image: 6, itime: 4, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 3.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 3.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 3.0000000, ] lattice_lengths: [ 3.00000, 3.00000, 3.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 2.7000000E+01 convergence: {deltae: -9.015E-14, res2: 4.840E-13, residm: 3.068E-16, diffor: 8.020E-08, } etotal : -1.05926362E+00 entropy : 0.00000000E+00 fermie : 2.52634678E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -4.88604185E-03, 1.00808567E-14, 1.00808567E-14, ] - [ 1.00808567E-14, -5.82079695E-03, -1.38799022E-05, ] - [ 1.00808567E-14, -1.38799022E-05, -5.82079695E-03, ] pressure_GPa: 1.6209E+02 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H] - [ 5.0000E-01, 1.0603E-01, 1.0603E-01, H] cartesian_forces: # hartree/bohr - [ 8.18521508E-15, 2.01048796E-07, 2.01048796E-07, ] - [ 0.00000000E+00, -2.01048796E-07, -2.01048796E-07, ] force_length_stats: {min: 2.84325935E-07, max: 2.84325935E-07, mean: 2.84325935E-07, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.49479233 2 2.00000 2.51537692 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 1.50000000000000E+00 3.18080924330946E-01 3.18080924330946E-01 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 5.00000000000000E-01 1.06026974776982E-01 1.06026974776982E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.01049E-07 1.64156E-07 (free atoms) 8.18521508398932E-15 2.01048796423083E-07 2.01048796423083E-07 0.00000000000000E+00 -2.01048796423083E-07 -2.01048796423083E-07 Gradient of E wrt nuclear positions in reduced coordinates (gred) -2.45556452519680E-14 -6.03146389269250E-07 -6.03146389269250E-07 -0.00000000000000E+00 6.03146389269250E-07 6.03146389269250E-07 Total energy (etotal) [Ha]= -1.05926361714097E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-1.96856E-08 Relative =-1.85842E-08 At Broyd/MD step 4, gradients are converged : max grad (force/stress) = 2.0105E-07 < tolmxf= 2.0000E-05 ha/bohr (free atoms) ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 18.161E-17; max= 30.676E-17 reduced coordinates (array xred) for 2 atoms 0.000000000000 0.000000000000 0.000000000000 0.500000000000 0.106026974777 0.106026974777 rms dE/dt= 4.9247E-07; max dE/dt= 6.0315E-07; dE/dt below (all hartree) 1 -0.000000000000 -0.000000603146 -0.000000603146 2 -0.000000000000 0.000000603146 0.000000603146 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 2 0.79376581288500 0.16832117564318 0.16832117564318 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 0.00000020104880 0.00000020104880 2 -0.00000000000000 -0.00000020104880 -0.00000020104880 frms,max,avg= 1.6415565E-07 2.0104880E-07 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000021 0.00001033834391 0.00001033834391 2 -0.00000000000021 -0.00001033834391 -0.00001033834391 frms,max,avg= 8.4412225E-06 1.0338344E-05 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 3.000000000000 3.000000000000 3.000000000000 bohr = 1.587531625770 1.587531625770 1.587531625770 angstroms Fermi (or HOMO) energy (hartree) = 0.25263 Average Vxc (hartree)= -0.44965 Eigenvalues (hartree) for nkpt= 20 k points: kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord) -0.45303 prteigrs : prtvol=0 or 1, do not print more k-points. --- !EnergyTerms iteration_state : {dtset: 5, timimage: 1, image: 6, itime: 4, icycle: 1, } comment : Components of total free energy in Hartree kinetic : 1.37383676404522E+00 hartree : 9.93698490792453E-02 xc : -7.89594785963916E-01 Ewald energy : -1.01489479870617E+00 psp_core : 6.22030071870939E-03 local_psp : -7.34200946314062E-01 non_local_psp : 0.00000000000000E+00 total_energy : -1.05926361714097E+00 total_energy_eV : -2.88240288949549E+01 band_energy : -1.93794954539639E-01 ... rms coord change= 1.0599E-02 atom, delta coord (reduced): 1 0.000000000000 0.000000000000 0.000000000000 2 0.000000000000 -0.018357281811 -0.018357281811 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.88604185E-03 sigma(3 2)= -1.38799022E-05 sigma(2 2)= -5.82079695E-03 sigma(3 1)= 1.00808567E-14 sigma(3 3)= -5.82079695E-03 sigma(2 1)= 1.00808567E-14 -Cartesian components of stress tensor (GPa) [Pressure= 1.6209E+02 GPa] - sigma(1 1)= -1.43752290E+02 sigma(3 2)= -4.08360753E-01 - sigma(2 2)= -1.71253730E+02 sigma(3 1)= 2.96588994E-10 - sigma(3 3)= -1.71253730E+02 sigma(2 1)= 2.96588994E-10 -------------------------------------------------------------------------------- IMAGE COPY - CELL # 7/ 11 -------------------------------------------------------------------------------- Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000 R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000 R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333 Unit cell volume ucvol= 2.7000000E+01 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12 ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429 getcut : COMMENT - Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2 is sufficient for exact treatment of convolution. Such a large boxcut is a waste : you could raise ecut e.g. ecut= 19.739209 Hartrees makes boxcut=2 -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598 ================================================================================ === [ionmov= 3] Broyden-Fletcher-Goldfard-Shanno method (forces,Tot energy) ================================================================================ --- Iteration: ( 1/20) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 5, timimage: 1, image: 7, itime: 1, icycle: 1, } solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, } tolerances: {toldff: 2.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.0587564688225 -1.059E+00 3.282E-06 1.191E+00 2.273E-04 2.273E-04 ETOT 2 -1.0596102645396 -8.538E-04 5.552E-10 1.016E-02 1.857E-04 4.158E-05 ETOT 3 -1.0596141931164 -3.929E-06 1.101E-08 4.506E-05 4.437E-05 2.795E-06 ETOT 4 -1.0596142040970 -1.098E-08 1.176E-10 4.182E-08 2.131E-06 6.639E-07 ETOT 5 -1.0596142041073 -1.036E-11 4.673E-14 1.800E-11 6.246E-07 3.929E-08 ETOT 6 -1.0596142041073 -3.997E-15 3.886E-17 1.002E-14 1.909E-08 2.021E-08 At SCF step 6, forces are converged : for the second time, max diff in force= 1.909E-08 < toldff= 2.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.01362218E-03 sigma(3 2)= -1.88870996E-05 sigma(2 2)= -5.81989768E-03 sigma(3 1)= -1.55909209E-05 sigma(3 3)= -5.81989768E-03 sigma(2 1)= -1.55909209E-05 --- !ResultsGS iteration_state: {dtset: 5, timimage: 1, image: 7, itime: 1, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 3.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 3.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 3.0000000, ] lattice_lengths: [ 3.00000, 3.00000, 3.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 2.7000000E+01 convergence: {deltae: -3.997E-15, res2: 1.002E-14, residm: 3.886E-17, diffor: 1.909E-08, } etotal : -1.05961420E+00 entropy : 0.00000000E+00 fermie : 2.55156914E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -5.01362218E-03, -1.55909209E-05, -1.55909209E-05, ] - [ -1.55909209E-05, -5.81989768E-03, -1.88870996E-05, ] - [ -1.55909209E-05, -1.88870996E-05, -5.81989768E-03, ] pressure_GPa: 1.6332E+02 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H] - [ 5.4887E-01, 1.2438E-01, 1.2438E-01, H] cartesian_forces: # hartree/bohr - [ -4.37631575E-03, 2.02080571E-08, 2.02080571E-08, ] - [ 0.00000000E+00, -2.02080571E-08, -2.02080571E-08, ] force_length_stats: {min: 2.85785084E-08, max: 4.37631575E-03, mean: 2.18817216E-03, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.48138552 2 2.00000 2.56120148 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 1.64661780000000E+00 3.73152769773536E-01 3.73152769773536E-01 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 5.48872600000000E-01 1.24384256591179E-01 1.24384256591179E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.02081E-08 1.64998E-08 (free atoms) -4.37631574771791E-03 2.02080571047260E-08 2.02080571047260E-08 0.00000000000000E+00 -2.02080571047260E-08 -2.02080571047260E-08 Gradient of E wrt nuclear positions in reduced coordinates (gred) 1.31289472431537E-02 -6.06241713141779E-08 -6.06241713141779E-08 -0.00000000000000E+00 6.06241713141779E-08 6.06241713141779E-08 Total energy (etotal) [Ha]= -1.05961420410733E+00 At Broyd/MD step 1, gradients are converged : max grad (force/stress) = 2.0208E-08 < tolmxf= 2.0000E-05 ha/bohr (free atoms) ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 10.946E-18; max= 38.864E-18 reduced coordinates (array xred) for 2 atoms 0.000000000000 0.000000000000 0.000000000000 0.548872600000 0.124384256591 0.124384256591 rms dE/dt= 5.3599E-03; max dE/dt= 1.3129E-02; dE/dt below (all hartree) 1 0.013128947243 -0.000000060624 -0.000000060624 2 -0.000000000000 0.000000060624 0.000000060624 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 2 0.87135261101861 0.19746394108639 0.19746394108639 cartesian forces (hartree/bohr) at end: 1 -0.00218815787386 0.00000002020806 0.00000002020806 2 0.00218815787386 -0.00000002020806 -0.00000002020806 frms,max,avg= 1.2633335E-03 2.1881579E-03 -2.188E-03 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.11251959246414 0.00000103913999 0.00000103913999 2 0.11251959246414 -0.00000103913999 -0.00000103913999 frms,max,avg= 6.4963217E-02 1.1251959E-01 -1.125E-01 0.000E+00 0.000E+00 e/A length scales= 3.000000000000 3.000000000000 3.000000000000 bohr = 1.587531625770 1.587531625770 1.587531625770 angstroms Fermi (or HOMO) energy (hartree) = 0.25516 Average Vxc (hartree)= -0.44968 Eigenvalues (hartree) for nkpt= 20 k points: kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord) -0.45177 prteigrs : prtvol=0 or 1, do not print more k-points. --- !EnergyTerms iteration_state : {dtset: 5, timimage: 1, image: 7, itime: 1, icycle: 1, } comment : Components of total free energy in Hartree kinetic : 1.37723375858958E+00 hartree : 1.00184655686178E-01 xc : -7.90141298121672E-01 Ewald energy : -1.01730630043213E+00 psp_core : 6.22030071870939E-03 local_psp : -7.35805320547994E-01 non_local_psp : 0.00000000000000E+00 total_energy : -1.05961420410733E+00 total_energy_eV : -2.88335688514730E+01 band_energy : -1.91096886371507E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.01362218E-03 sigma(3 2)= -1.88870996E-05 sigma(2 2)= -5.81989768E-03 sigma(3 1)= -1.55909209E-05 sigma(3 3)= -5.81989768E-03 sigma(2 1)= -1.55909209E-05 -Cartesian components of stress tensor (GPa) [Pressure= 1.6332E+02 GPa] - sigma(1 1)= -1.47505832E+02 sigma(3 2)= -5.55677562E-01 - sigma(2 2)= -1.71227272E+02 sigma(3 1)= -4.58700652E-01 - sigma(3 3)= -1.71227272E+02 sigma(2 1)= -4.58700652E-01 -------------------------------------------------------------------------------- IMAGE COPY - CELL # 8/ 11 -------------------------------------------------------------------------------- Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000 R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000 R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333 Unit cell volume ucvol= 2.7000000E+01 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12 ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429 getcut : COMMENT - Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2 is sufficient for exact treatment of convolution. Such a large boxcut is a waste : you could raise ecut e.g. ecut= 19.739209 Hartrees makes boxcut=2 -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598 ================================================================================ === [ionmov= 3] Broyden-Fletcher-Goldfard-Shanno method (forces,Tot energy) ================================================================================ --- Iteration: ( 1/20) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 5, timimage: 1, image: 8, itime: 1, icycle: 1, } solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, } tolerances: {toldff: 2.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.0591463216315 -1.059E+00 2.139E-06 1.465E+00 7.654E-04 7.654E-04 ETOT 2 -1.0603632561525 -1.217E-03 1.356E-09 8.636E-03 7.819E-04 1.647E-05 ETOT 3 -1.0603660071313 -2.751E-06 1.389E-08 7.997E-05 3.420E-05 1.772E-05 ETOT 4 -1.0603660302118 -2.308E-08 2.111E-10 3.307E-08 4.832E-06 1.289E-05 ETOT 5 -1.0603660302223 -1.057E-11 1.641E-13 7.478E-12 8.135E-07 1.208E-05 ETOT 6 -1.0603660302223 -3.553E-15 1.624E-17 7.825E-15 1.008E-08 1.207E-05 At SCF step 6, forces are converged : for the second time, max diff in force= 1.008E-08 < toldff= 2.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.25537632E-03 sigma(3 2)= -3.18556649E-05 sigma(2 2)= -5.80061222E-03 sigma(3 1)= -1.76661471E-06 sigma(3 3)= -5.80061222E-03 sigma(2 1)= -1.76661471E-06 --- !ResultsGS iteration_state: {dtset: 5, timimage: 1, image: 8, itime: 1, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 3.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 3.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 3.0000000, ] lattice_lengths: [ 3.00000, 3.00000, 3.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 2.7000000E+01 convergence: {deltae: -3.553E-15, res2: 7.825E-15, residm: 1.624E-17, diffor: 1.008E-08, } etotal : -1.06036603E+00 entropy : 0.00000000E+00 fermie : 2.58004902E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -5.25537632E-03, -1.76661471E-06, -1.76661471E-06, ] - [ -1.76661471E-06, -5.80061222E-03, -3.18556649E-05, ] - [ -1.76661471E-06, -3.18556649E-05, -5.80061222E-03, ] pressure_GPa: 1.6531E+02 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H] - [ 5.9775E-01, 1.6084E-01, 1.6084E-01, H] cartesian_forces: # hartree/bohr - [ -5.26814776E-03, 1.20677985E-05, 1.20677985E-05, ] - [ 0.00000000E+00, -1.20677985E-05, -1.20677985E-05, ] force_length_stats: {min: 1.70664444E-05, max: 5.26817540E-03, mean: 2.64262092E-03, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.45162676 2 2.00000 2.48332165 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 1.79323560000000E+00 4.82507369323866E-01 4.82507369323866E-01 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 5.97745200000000E-01 1.60835789774622E-01 1.60835789774622E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.20678E-05 9.85332E-06 (free atoms) -5.26814775751663E-03 1.20677985365782E-05 1.20677985365782E-05 0.00000000000000E+00 -1.20677985365782E-05 -1.20677985365782E-05 Gradient of E wrt nuclear positions in reduced coordinates (gred) 1.58044432725499E-02 -3.62033956097347E-05 -3.62033956097347E-05 -0.00000000000000E+00 3.62033956097347E-05 3.62033956097347E-05 Total energy (etotal) [Ha]= -1.06036603022233E+00 At Broyd/MD step 1, gradients are converged : max grad (force/stress) = 1.2068E-05 < tolmxf= 2.0000E-05 ha/bohr (free atoms) ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 49.606E-19; max= 16.238E-18 reduced coordinates (array xred) for 2 atoms 0.000000000000 0.000000000000 0.000000000000 0.597745200000 0.160835789775 0.160835789775 rms dE/dt= 6.4522E-03; max dE/dt= 1.5804E-02; dE/dt below (all hartree) 1 0.015804443273 -0.000036203396 -0.000036203396 2 -0.000000000000 0.000036203396 0.000036203396 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 2 0.94893940915221 0.25533190282291 0.25533190282291 cartesian forces (hartree/bohr) at end: 1 -0.00263407387876 0.00001206779854 0.00001206779854 2 0.00263407387876 -0.00001206779854 -0.00001206779854 frms,max,avg= 1.5208152E-03 2.6340739E-03 -2.634E-03 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.13544951344650 0.00062055109894 0.00062055109894 2 0.13544951344650 -0.00062055109894 -0.00062055109894 frms,max,avg= 7.8203454E-02 1.3544951E-01 -1.354E-01 0.000E+00 0.000E+00 e/A length scales= 3.000000000000 3.000000000000 3.000000000000 bohr = 1.587531625770 1.587531625770 1.587531625770 angstroms Fermi (or HOMO) energy (hartree) = 0.25800 Average Vxc (hartree)= -0.44968 Eigenvalues (hartree) for nkpt= 20 k points: kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord) -0.44922 prteigrs : prtvol=0 or 1, do not print more k-points. --- !EnergyTerms iteration_state : {dtset: 5, timimage: 1, image: 8, itime: 1, icycle: 1, } comment : Components of total free energy in Hartree kinetic : 1.38486134508989E+00 hartree : 1.02048043066242E-01 xc : -7.91403583801906E-01 Ewald energy : -1.02154324656921E+00 psp_core : 6.22030071870939E-03 local_psp : -7.40548888726060E-01 non_local_psp : 0.00000000000000E+00 total_energy : -1.06036603022233E+00 total_energy_eV : -2.88540270804843E+01 band_energy : -1.86158004941844E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.25537632E-03 sigma(3 2)= -3.18556649E-05 sigma(2 2)= -5.80061222E-03 sigma(3 1)= -1.76661471E-06 sigma(3 3)= -5.80061222E-03 sigma(2 1)= -1.76661471E-06 -Cartesian components of stress tensor (GPa) [Pressure= 1.6531E+02 GPa] - sigma(1 1)= -1.54618483E+02 sigma(3 2)= -9.37225863E-01 - sigma(2 2)= -1.70659875E+02 sigma(3 1)= -5.19755903E-02 - sigma(3 3)= -1.70659875E+02 sigma(2 1)= -5.19755903E-02 -------------------------------------------------------------------------------- IMAGE COPY - CELL # 9/ 11 -------------------------------------------------------------------------------- Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000 R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000 R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333 Unit cell volume ucvol= 2.7000000E+01 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12 ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429 getcut : COMMENT - Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2 is sufficient for exact treatment of convolution. Such a large boxcut is a waste : you could raise ecut e.g. ecut= 19.739209 Hartrees makes boxcut=2 -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598 ================================================================================ === [ionmov= 3] Broyden-Fletcher-Goldfard-Shanno method (forces,Tot energy) ================================================================================ --- Iteration: ( 1/20) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 5, timimage: 1, image: 9, itime: 1, icycle: 1, } solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, } tolerances: {toldff: 2.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.0595285852988 -1.060E+00 1.056E-06 1.690E+00 2.127E-03 2.127E-03 ETOT 2 -1.0610228097537 -1.494E-03 1.148E-09 7.718E-03 2.108E-03 1.885E-05 ETOT 3 -1.0610248426112 -2.033E-06 9.278E-09 9.582E-05 5.425E-06 1.342E-05 ETOT 4 -1.0610248704510 -2.784E-08 1.273E-10 2.235E-08 1.268E-05 7.498E-07 ETOT 5 -1.0610248704565 -5.531E-12 1.750E-14 5.296E-12 7.390E-07 1.079E-08 ETOT 6 -1.0610248704565 4.219E-15 8.156E-18 3.744E-15 9.720E-09 1.071E-09 At SCF step 6, forces are converged : for the second time, max diff in force= 9.720E-09 < toldff= 2.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.45434518E-03 sigma(3 2)= -5.17824701E-05 sigma(2 2)= -5.75971651E-03 sigma(3 1)= 4.37697139E-05 sigma(3 3)= -5.75971651E-03 sigma(2 1)= 4.37697139E-05 --- !ResultsGS iteration_state: {dtset: 5, timimage: 1, image: 9, itime: 1, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 3.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 3.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 3.0000000, ] lattice_lengths: [ 3.00000, 3.00000, 3.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 2.7000000E+01 convergence: {deltae: 4.219E-15, res2: 3.744E-15, residm: 8.156E-18, diffor: 9.720E-09, } etotal : -1.06102487E+00 entropy : 0.00000000E+00 fermie : 2.59832132E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -5.45434518E-03, 4.37697139E-05, 4.37697139E-05, ] - [ 4.37697139E-05, -5.75971651E-03, -5.17824701E-05, ] - [ 4.37697139E-05, -5.17824701E-05, -5.75971651E-03, ] pressure_GPa: 1.6646E+02 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H] - [ 6.4662E-01, 1.9729E-01, 1.9729E-01, H] cartesian_forces: # hartree/bohr - [ -3.52223325E-03, 1.07139237E-09, 1.07139237E-09, ] - [ 0.00000000E+00, -1.07139237E-09, -1.07139237E-09, ] force_length_stats: {min: 1.51517761E-09, max: 3.52223325E-03, mean: 1.76111738E-03, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.42271339 2 2.00000 2.48042802 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 1.93985340000000E+00 5.91861968874197E-01 5.91861968874197E-01 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 6.46617800000000E-01 1.97287322958066E-01 1.97287322958066E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.07139E-09 8.74788E-10 (free atoms) -3.52223324533889E-03 1.07139236592434E-09 1.07139236592434E-09 0.00000000000000E+00 -1.07139236592434E-09 -1.07139236592434E-09 Gradient of E wrt nuclear positions in reduced coordinates (gred) 1.05666997360167E-02 -3.21417709777303E-09 -3.21417709777303E-09 -0.00000000000000E+00 3.21417709777303E-09 3.21417709777303E-09 Total energy (etotal) [Ha]= -1.06102487045648E+00 At Broyd/MD step 1, gradients are converged : max grad (force/stress) = 1.0714E-09 < tolmxf= 2.0000E-05 ha/bohr (free atoms) ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 35.357E-19; max= 81.562E-19 reduced coordinates (array xred) for 2 atoms 0.000000000000 0.000000000000 0.000000000000 0.646617800000 0.197287322958 0.197287322958 rms dE/dt= 4.3138E-03; max dE/dt= 1.0567E-02; dE/dt below (all hartree) 1 0.010566699736 -0.000000003214 -0.000000003214 2 -0.000000000000 0.000000003214 0.000000003214 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 2 1.02652620728582 0.31319986455943 0.31319986455943 cartesian forces (hartree/bohr) at end: 1 -0.00176111662267 0.00000000107139 0.00000000107139 2 0.00176111662267 -0.00000000107139 -0.00000000107139 frms,max,avg= 1.0167812E-03 1.7611166E-03 -1.761E-03 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.09056025025979 0.00000005509321 0.00000005509321 2 0.09056025025979 -0.00000005509321 -0.00000005509321 frms,max,avg= 5.2284985E-02 9.0560250E-02 -9.056E-02 0.000E+00 0.000E+00 e/A length scales= 3.000000000000 3.000000000000 3.000000000000 bohr = 1.587531625770 1.587531625770 1.587531625770 angstroms Fermi (or HOMO) energy (hartree) = 0.25983 Average Vxc (hartree)= -0.44963 Eigenvalues (hartree) for nkpt= 20 k points: kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord) -0.44711 prteigrs : prtvol=0 or 1, do not print more k-points. --- !EnergyTerms iteration_state : {dtset: 5, timimage: 1, image: 9, itime: 1, icycle: 1, } comment : Components of total free energy in Hartree kinetic : 1.39218895615107E+00 hartree : 1.03881589154725E-01 xc : -7.92658074179191E-01 Ewald energy : -1.02446847538894E+00 psp_core : 6.22030071870939E-03 local_psp : -7.46189166912857E-01 non_local_psp : 0.00000000000000E+00 total_energy : -1.06102487045648E+00 total_energy_eV : -2.88719550349981E+01 band_energy : -1.82464519071853E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.45434518E-03 sigma(3 2)= -5.17824701E-05 sigma(2 2)= -5.75971651E-03 sigma(3 1)= 4.37697139E-05 sigma(3 3)= -5.75971651E-03 sigma(2 1)= 4.37697139E-05 -Cartesian components of stress tensor (GPa) [Pressure= 1.6646E+02 GPa] - sigma(1 1)= -1.60472349E+02 sigma(3 2)= -1.52349261E+00 - sigma(2 2)= -1.69456682E+02 sigma(3 1)= 1.28774923E+00 - sigma(3 3)= -1.69456682E+02 sigma(2 1)= 1.28774923E+00 -------------------------------------------------------------------------------- IMAGE COPY - CELL # 10/ 11 -------------------------------------------------------------------------------- Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000 R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000 R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333 Unit cell volume ucvol= 2.7000000E+01 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12 ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429 getcut : COMMENT - Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2 is sufficient for exact treatment of convolution. Such a large boxcut is a waste : you could raise ecut e.g. ecut= 19.739209 Hartrees makes boxcut=2 -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598 ================================================================================ === [ionmov= 3] Broyden-Fletcher-Goldfard-Shanno method (forces,Tot energy) ================================================================================ --- Iteration: ( 1/20) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 5, timimage: 1, image: 10, itime: 1, icycle: 1, } solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, } tolerances: {toldff: 2.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.0596925360349 -1.060E+00 7.334E-07 1.856E+00 1.845E-03 1.845E-03 ETOT 2 -1.0613718965816 -1.679E-03 1.214E-09 7.539E-03 3.244E-03 1.399E-03 ETOT 3 -1.0613736771750 -1.781E-06 3.669E-09 1.052E-04 4.692E-05 1.446E-03 ETOT 4 -1.0613737074185 -3.024E-08 1.404E-10 2.089E-08 2.130E-05 1.468E-03 ETOT 5 -1.0613737074230 -4.492E-12 1.587E-14 6.375E-12 6.851E-07 1.468E-03 ETOT 6 -1.0613737074230 -6.217E-15 1.002E-17 5.933E-15 9.655E-09 1.468E-03 At SCF step 6, forces are converged : for the second time, max diff in force= 9.655E-09 < toldff= 2.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.65134235E-03 sigma(3 2)= -1.08268669E-04 sigma(2 2)= -5.74566617E-03 sigma(3 1)= 1.25565696E-04 sigma(3 3)= -5.74566617E-03 sigma(2 1)= 1.25565696E-04 --- !ResultsGS iteration_state: {dtset: 5, timimage: 1, image: 10, itime: 1, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 3.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 3.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 3.0000000, ] lattice_lengths: [ 3.00000, 3.00000, 3.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 2.7000000E+01 convergence: {deltae: -6.217E-15, res2: 5.933E-15, residm: 1.002E-17, diffor: 9.655E-09, } etotal : -1.06137371E+00 entropy : 0.00000000E+00 fermie : 2.58528176E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -5.65134235E-03, 1.25565696E-04, 1.25565696E-04, ] - [ 1.25565696E-04, -5.74566617E-03, -1.08268669E-04, ] - [ 1.25565696E-04, -1.08268669E-04, -5.74566617E-03, ] pressure_GPa: 1.6812E+02 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H] - [ 6.9549E-01, 2.2646E-01, 2.2646E-01, H] cartesian_forces: # hartree/bohr - [ 3.13379334E-04, -1.46824189E-03, -1.46824189E-03, ] - [ 0.00000000E+00, 1.46824189E-03, 1.46824189E-03, ] force_length_stats: {min: 2.07640759E-03, max: 2.09992264E-03, mean: 2.08816511E-03, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.40495875 2 2.00000 2.45186903 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.08647120000000E+00 6.79386484437098E-01 6.79386484437098E-01 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 6.95490400000000E-01 2.26462161479033E-01 2.26462161479033E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.46824E-03 1.19881E-03 (free atoms) 3.13379333794335E-04 -1.46824188766066E-03 -1.46824188766066E-03 0.00000000000000E+00 1.46824188766066E-03 1.46824188766066E-03 Gradient of E wrt nuclear positions in reduced coordinates (gred) -9.40138001383004E-04 4.40472566298199E-03 4.40472566298199E-03 -0.00000000000000E+00 -4.40472566298199E-03 -4.40472566298199E-03 Total energy (etotal) [Ha]= -1.06137370742304E+00 --- Iteration: ( 2/20) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 5, timimage: 1, image: 10, itime: 2, icycle: 1, } solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, } tolerances: {toldff: 2.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.0613776157952 -1.061E+00 1.900E-12 8.943E-05 1.145E-03 1.145E-03 ETOT 2 -1.0613776183913 -2.596E-09 7.653E-16 8.439E-08 4.874E-05 1.194E-03 ETOT 3 -1.0613776184072 -1.594E-11 8.889E-14 1.006E-09 1.542E-06 1.196E-03 ETOT 4 -1.0613776184075 -2.736E-13 1.703E-15 1.796E-12 9.939E-08 1.196E-03 At SCF step 4, forces are converged : for the second time, max diff in force= 9.939E-08 < toldff= 2.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.63951650E-03 sigma(3 2)= -1.02303765E-04 sigma(2 2)= -5.74010991E-03 sigma(3 1)= 1.17891085E-04 sigma(3 3)= -5.74010991E-03 sigma(2 1)= 1.17891085E-04 --- !ResultsGS iteration_state: {dtset: 5, timimage: 1, image: 10, itime: 2, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 3.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 3.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 3.0000000, ] lattice_lengths: [ 3.00000, 3.00000, 3.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 2.7000000E+01 convergence: {deltae: -2.736E-13, res2: 1.796E-12, residm: 1.703E-15, diffor: 9.939E-08, } etotal : -1.06137762E+00 entropy : 0.00000000E+00 fermie : 2.58910544E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -5.63951650E-03, 1.17891085E-04, 1.17891085E-04, ] - [ 1.17891085E-04, -5.74010991E-03, -1.02303765E-04, ] - [ 1.17891085E-04, -1.02303765E-04, -5.74010991E-03, ] pressure_GPa: 1.6789E+02 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H] - [ 6.9549E-01, 2.2695E-01, 2.2695E-01, H] cartesian_forces: # hartree/bohr - [ -1.91639640E-05, -1.19574499E-03, -1.19574499E-03, ] - [ 0.00000000E+00, 1.19574499E-03, 1.19574499E-03, ] force_length_stats: {min: 1.69103878E-03, max: 1.69114737E-03, mean: 1.69109308E-03, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.40487664 2 2.00000 2.45027854 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.08647120000000E+00 6.80854726324759E-01 6.80854726324759E-01 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 6.95490400000000E-01 2.26951575441586E-01 2.26951575441586E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.19574E-03 9.76322E-04 (free atoms) -1.91639640322833E-05 -1.19574499083480E-03 -1.19574499083480E-03 0.00000000000000E+00 1.19574499083480E-03 1.19574499083480E-03 Gradient of E wrt nuclear positions in reduced coordinates (gred) 5.74918920968500E-05 3.58723497250441E-03 3.58723497250441E-03 -0.00000000000000E+00 -3.58723497250441E-03 -3.58723497250441E-03 Total energy (etotal) [Ha]= -1.06137761840748E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-3.91098E-06 Relative =-3.68483E-06 --- Iteration: ( 3/20) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 5, timimage: 1, image: 10, itime: 3, icycle: 1, } solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, } tolerances: {toldff: 2.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.0613853637650 -1.061E+00 3.835E-11 1.729E-03 2.278E-04 2.278E-04 ETOT 2 -1.0613854132202 -4.946E-08 1.488E-14 1.628E-06 2.205E-04 7.240E-06 ETOT 3 -1.0613854135295 -3.093E-10 1.776E-12 1.924E-08 6.937E-06 3.033E-07 ETOT 4 -1.0613854135348 -5.367E-12 3.312E-14 3.499E-11 4.409E-07 1.376E-07 ETOT 5 -1.0613854135348 -1.554E-14 6.775E-17 1.067E-13 4.289E-10 1.372E-07 At SCF step 5, forces are converged : for the second time, max diff in force= 4.289E-10 < toldff= 2.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.58827737E-03 sigma(3 2)= -7.59196870E-05 sigma(2 2)= -5.71525164E-03 sigma(3 1)= 8.43280153E-05 sigma(3 3)= -5.71525164E-03 sigma(2 1)= 8.43280153E-05 --- !ResultsGS iteration_state: {dtset: 5, timimage: 1, image: 10, itime: 3, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 3.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 3.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 3.0000000, ] lattice_lengths: [ 3.00000, 3.00000, 3.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 2.7000000E+01 convergence: {deltae: -1.554E-14, res2: 1.067E-13, residm: 6.775E-17, diffor: 4.289E-10, } etotal : -1.06138541E+00 entropy : 0.00000000E+00 fermie : 2.60610245E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -5.58827737E-03, 8.43280153E-05, 8.43280153E-05, ] - [ 8.43280153E-05, -5.71525164E-03, -7.59196870E-05, ] - [ 8.43280153E-05, -7.59196870E-05, -5.71525164E-03, ] pressure_GPa: 1.6690E+02 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H] - [ 6.9549E-01, 2.2913E-01, 2.2913E-01, H] cartesian_forces: # hartree/bohr - [ -1.46068524E-03, -1.37202041E-07, -1.37202041E-07, ] - [ 0.00000000E+00, 1.37202041E-07, 1.37202041E-07, ] force_length_stats: {min: 1.94032987E-07, max: 1.46068525E-03, mean: 7.30439643E-04, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.40449923 2 2.00000 2.45432163 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.08647120000000E+00 6.87402267738657E-01 6.87402267738657E-01 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 6.95490400000000E-01 2.29134089246219E-01 2.29134089246219E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.37202E-07 1.12025E-07 (free atoms) -1.46068523966169E-03 -1.37202040711387E-07 -1.37202040711387E-07 0.00000000000000E+00 1.37202040711387E-07 1.37202040711387E-07 Gradient of E wrt nuclear positions in reduced coordinates (gred) 4.38205571898507E-03 4.11606122134162E-07 4.11606122134162E-07 -0.00000000000000E+00 -4.11606122134162E-07 -4.11606122134162E-07 Total energy (etotal) [Ha]= -1.06138541353485E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-7.79513E-06 Relative =-7.34432E-06 At Broyd/MD step 3, gradients are converged : max grad (force/stress) = 1.3720E-07 < tolmxf= 2.0000E-05 ha/bohr (free atoms) ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 49.168E-18; max= 67.748E-18 reduced coordinates (array xred) for 2 atoms 0.000000000000 0.000000000000 0.000000000000 0.695490400000 0.229134089246 0.229134089246 rms dE/dt= 1.7890E-03; max dE/dt= 4.3821E-03; dE/dt below (all hartree) 1 0.004382055719 0.000000411606 0.000000411606 2 -0.000000000000 -0.000000411606 -0.000000411606 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 2 1.10411300541943 0.36375761322038 0.36375761322038 cartesian forces (hartree/bohr) at end: 1 -0.00073034261983 -0.00000013720204 -0.00000013720204 2 0.00073034261983 0.00000013720204 0.00000013720204 frms,max,avg= 4.2166352E-04 7.3034262E-04 -7.303E-04 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.03755572434892 -0.00000705521201 -0.00000705521201 2 0.03755572434892 0.00000705521201 0.00000705521201 frms,max,avg= 2.1682808E-02 3.7555724E-02 -3.756E-02 0.000E+00 0.000E+00 e/A length scales= 3.000000000000 3.000000000000 3.000000000000 bohr = 1.587531625770 1.587531625770 1.587531625770 angstroms Fermi (or HOMO) energy (hartree) = 0.26061 Average Vxc (hartree)= -0.44958 Eigenvalues (hartree) for nkpt= 20 k points: kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord) -0.44594 prteigrs : prtvol=0 or 1, do not print more k-points. --- !EnergyTerms iteration_state : {dtset: 5, timimage: 1, image: 10, itime: 3, icycle: 1, } comment : Components of total free energy in Hartree kinetic : 1.39676203821588E+00 hartree : 1.05063271495983E-01 xc : -7.93469397123379E-01 Ewald energy : -1.02571963722659E+00 psp_core : 6.22030071870939E-03 local_psp : -7.50241989615452E-01 non_local_psp : 0.00000000000000E+00 total_energy : -1.06138541353485E+00 total_energy_eV : -2.88817659111016E+01 band_energy : -1.80654769322096E-01 ... rms coord change= 1.5426E-03 atom, delta coord (reduced): 1 0.000000000000 0.000000000000 0.000000000000 2 0.000000000000 0.002671927767 0.002671927767 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.58827737E-03 sigma(3 2)= -7.59196870E-05 sigma(2 2)= -5.71525164E-03 sigma(3 1)= 8.43280153E-05 sigma(3 3)= -5.71525164E-03 sigma(2 1)= 8.43280153E-05 -Cartesian components of stress tensor (GPa) [Pressure= 1.6690E+02 GPa] - sigma(1 1)= -1.64412769E+02 sigma(3 2)= -2.23363393E+00 - sigma(2 2)= -1.68148480E+02 sigma(3 1)= 2.48101545E+00 - sigma(3 3)= -1.68148480E+02 sigma(2 1)= 2.48101545E+00 -------------------------------------------------------------------------------- IMAGE COPY - CELL # 11/ 11 -------------------------------------------------------------------------------- Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000 R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000 R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333 Unit cell volume ucvol= 2.7000000E+01 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12 ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429 getcut : COMMENT - Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2 is sufficient for exact treatment of convolution. Such a large boxcut is a waste : you could raise ecut e.g. ecut= 19.739209 Hartrees makes boxcut=2 -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598 ================================================================================ === [ionmov= 3] Broyden-Fletcher-Goldfard-Shanno method (forces,Tot energy) ================================================================================ --- Iteration: ( 1/20) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 5, timimage: 1, image: 11, itime: 1, icycle: 1, } solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, } tolerances: {toldff: 2.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.0597991460615 -1.060E+00 6.426E-07 1.855E+00 4.101E-03 4.101E-03 ETOT 2 -1.0614822684105 -1.683E-03 4.425E-10 7.343E-03 3.987E-03 1.146E-04 ETOT 3 -1.0614839800225 -1.712E-06 3.214E-09 1.029E-04 8.438E-05 3.023E-05 ETOT 4 -1.0614840094681 -2.945E-08 1.402E-10 2.041E-08 2.719E-05 3.034E-06 ETOT 5 -1.0614840094725 -4.397E-12 1.468E-14 6.193E-12 6.643E-07 2.370E-06 ETOT 6 -1.0614840094725 2.220E-15 8.010E-18 6.166E-15 6.970E-09 2.363E-06 At SCF step 6, forces are converged : for the second time, max diff in force= 6.970E-09 < toldff= 2.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.68214884E-03 sigma(3 2)= -9.98371229E-05 sigma(2 2)= -5.68214884E-03 sigma(3 1)= 9.98371230E-05 sigma(3 3)= -5.68214884E-03 sigma(2 1)= 9.98371230E-05 --- !ResultsGS iteration_state: {dtset: 5, timimage: 1, image: 11, itime: 1, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 3.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 3.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 3.0000000, ] lattice_lengths: [ 3.00000, 3.00000, 3.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 2.7000000E+01 convergence: {deltae: 2.220E-15, res2: 6.166E-15, residm: 8.010E-18, diffor: 6.970E-09, } etotal : -1.06148401E+00 entropy : 0.00000000E+00 fermie : 2.60507877E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -5.68214884E-03, 9.98371230E-05, 9.98371230E-05, ] - [ 9.98371230E-05, -5.68214884E-03, -9.98371229E-05, ] - [ 9.98371230E-05, -9.98371229E-05, -5.68214884E-03, ] pressure_GPa: 1.6717E+02 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H] - [ 7.4436E-01, 2.5564E-01, 2.5564E-01, H] cartesian_forces: # hartree/bohr - [ -2.36279599E-06, 2.36279836E-06, 2.36279836E-06, ] - [ 0.00000000E+00, -2.36279836E-06, -2.36279836E-06, ] force_length_stats: {min: 3.34150148E-06, max: 4.09248544E-06, mean: 3.71699346E-06, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.39892037 2 2.00000 2.41558242 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.23308900000000E+00 7.66911000000000E-01 7.66911000000000E-01 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 7.44363000000000E-01 2.55637000000000E-01 2.55637000000000E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.36280E-06 1.92922E-06 (free atoms) -2.36279598752157E-06 2.36279835822594E-06 2.36279835822594E-06 0.00000000000000E+00 -2.36279835822594E-06 -2.36279835822594E-06 Gradient of E wrt nuclear positions in reduced coordinates (gred) 7.08838796256471E-06 -7.08839507467782E-06 -7.08839507467782E-06 -0.00000000000000E+00 7.08839507467782E-06 7.08839507467782E-06 Total energy (etotal) [Ha]= -1.06148400947252E+00 At Broyd/MD step 1, gradients are converged : max grad (force/stress) = 2.3628E-06 < tolmxf= 2.0000E-05 ha/bohr (free atoms) ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 29.966E-19; max= 80.105E-19 reduced coordinates (array xred) for 2 atoms 0.000000000000 0.000000000000 0.000000000000 0.744363000000 0.255637000000 0.255637000000 rms dE/dt= 6.4708E-06; max dE/dt= 7.0884E-06; dE/dt below (all hartree) 1 0.000007088388 -0.000007088395 -0.000007088395 2 -0.000000000000 0.000007088395 0.000007088395 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 2 1.18169980355303 0.40583182221697 0.40583182221697 cartesian forces (hartree/bohr) at end: 1 -0.00000118139799 0.00000236279836 0.00000236279836 2 0.00000118139799 -0.00000236279836 -0.00000236279836 frms,max,avg= 2.0462432E-06 2.3627984E-06 -1.181E-06 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00006074992229 0.00012149996649 0.00012149996649 2 0.00006074992229 -0.00012149996649 -0.00012149996649 frms,max,avg= 1.0522205E-04 1.2149997E-04 -6.075E-05 0.000E+00 0.000E+00 e/A length scales= 3.000000000000 3.000000000000 3.000000000000 bohr = 1.587531625770 1.587531625770 1.587531625770 angstroms Fermi (or HOMO) energy (hartree) = 0.26051 Average Vxc (hartree)= -0.44952 Eigenvalues (hartree) for nkpt= 20 k points: kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord) -0.44565 prteigrs : prtvol=0 or 1, do not print more k-points. --- !EnergyTerms iteration_state : {dtset: 5, timimage: 1, image: 11, itime: 1, icycle: 1, } comment : Components of total free energy in Hartree kinetic : 1.39869327659640E+00 hartree : 1.05641568135704E-01 xc : -7.93850350853779E-01 Ewald energy : -1.02549460571959E+00 psp_core : 6.22030071870939E-03 local_psp : -7.52694198349960E-01 non_local_psp : 0.00000000000000E+00 total_energy : -1.06148400947252E+00 total_energy_eV : -2.88844488430087E+01 band_energy : -1.80523037240384E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.68214884E-03 sigma(3 2)= -9.98371229E-05 sigma(2 2)= -5.68214884E-03 sigma(3 1)= 9.98371230E-05 sigma(3 3)= -5.68214884E-03 sigma(2 1)= 9.98371230E-05 -Cartesian components of stress tensor (GPa) [Pressure= 1.6717E+02 GPa] - sigma(1 1)= -1.67174562E+02 sigma(3 2)= -2.93730907E+00 - sigma(2 2)= -1.67174562E+02 sigma(3 1)= 2.93730908E+00 - sigma(3 3)= -1.67174562E+02 sigma(2 1)= 2.93730908E+00 == END DATASET(S) ============================================================== ================================================================================ -outvars: echo values of variables after computation -------- acell 3.0000000000E+00 3.0000000000E+00 3.0000000000E+00 Bohr amu 1.00794000E+00 1.00794000E+00 dynimage1 1 1 1 1 1 1 dynimage2 1 1 1 1 1 1 dynimage3 1 1 1 1 1 1 dynimage4 0 1 1 1 1 0 dynimage5 0 1 1 1 1 1 1 1 1 1 0 ecut 1.50000000E+01 Hartree ecutsm 5.00000000E-01 Hartree etotal1 -1.0614840095E+00 etotal_2img1 -1.0576533531E+00 etotal_3img1 -1.0519922299E+00 etotal_4img1 -1.0519922299E+00 etotal_5img1 -1.0576533531E+00 etotal_6img1 -1.0614840095E+00 etotal2 -1.0614840095E+00 etotal_2img2 -1.0614840058E+00 etotal_3img2 -1.0614840095E+00 etotal_4img2 -1.0614840095E+00 etotal_5img2 -1.0614840058E+00 etotal_6img2 -1.0614840095E+00 etotal3 -1.0614840095E+00 etotal_2img3 -1.0610248705E+00 etotal_3img3 -1.0596142041E+00 etotal_4img3 -1.0596142041E+00 etotal_5img3 -1.0610248705E+00 etotal_6img3 -1.0614840095E+00 etotal4 -1.0614840095E+00 etotal_2img4 -1.0610248705E+00 etotal_3img4 -1.0596142041E+00 etotal_4img4 -1.0596142041E+00 etotal_5img4 -1.0610248705E+00 etotal_6img4 -1.0614840095E+00 etotal5 -1.0614840095E+00 etotal_2img5 -1.0613854135E+00 etotal_3img5 -1.0610248705E+00 etotal_4img5 -1.0603660302E+00 etotal_5img5 -1.0596142041E+00 etotal_6img5 -1.0592636171E+00 etotal_7img5 -1.0596142041E+00 etotal_8img5 -1.0603660302E+00 etotal_9img5 -1.0610248705E+00 etotal_10img5 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6.4661780000E-01 1.9728732296E-01 1.9728732296E-01 xred_6img4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 7.4436300000E-01 2.5563700000E-01 2.5563700000E-01 xred5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.5563700000E-01 2.5563700000E-01 2.5563700000E-01 xred_2img5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 3.0450960000E-01 2.2913408857E-01 2.2913408857E-01 xred_3img5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 3.5338220000E-01 1.9728732296E-01 1.9728732296E-01 xred_4img5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 4.0225480000E-01 1.6083578977E-01 1.6083578977E-01 xred_5img5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 4.5112740000E-01 1.2438425658E-01 1.2438425658E-01 xred_6img5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 5.0000000000E-01 1.0602697478E-01 1.0602697478E-01 xred_7img5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 5.4887260000E-01 1.2438425659E-01 1.2438425659E-01 xred_8img5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 5.9774520000E-01 1.6083578977E-01 1.6083578977E-01 xred_9img5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 6.4661780000E-01 1.9728732296E-01 1.9728732296E-01 xred_10img5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 6.9549040000E-01 2.2913408925E-01 2.2913408925E-01 xred_11img5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 7.4436300000E-01 2.5563700000E-01 2.5563700000E-01 znucl 1.00000 1.00000 ================================================================================ The spacegroup number, the magnetic point group, and/or the number of symmetries have changed between the initial recognition based on the input file and a postprocessing based on the final acell, rprim, and xred. More details in the log file. - Timing analysis has been suppressed with timopt=0 ================================================================================ Suggested references for the acknowledgment of ABINIT usage. The users of ABINIT have little formal obligations with respect to the ABINIT group (those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt). However, it is common practice in the scientific literature, to acknowledge the efforts of people that have made the research possible. In this spirit, please find below suggested citations of work written by ABINIT developers, corresponding to implementations inside of ABINIT that you have used in the present run. Note also that it will be of great value to readers of publications presenting these results, to read papers enabling them to understand the theoretical formalism and details of the ABINIT implementation. For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments. - - [1] The Abinit project: Impact, environment and recent developments. - Computer Phys. Comm. 248, 107042 (2020). - X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken, - J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval, - G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier, - J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras, - D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet, - W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins, - H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon, - S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent, - M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig - Comment: the fifth generic paper describing the ABINIT project. - Note that a version of this paper, that is not formatted for Computer Phys. Comm. - is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf . - The licence allows the authors to put it on the Web. - DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020 - - [2] ABINIT: Overview, and focus on selected capabilities - J. Chem. Phys. 152, 124102 (2020). - A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet, - J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval, - G.Brunin, D.Caliste, M.Cote, - J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras, - D.R.Hamann, G.Hautier, F.Jollet, G. Jomard, - A.Martin, - H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes, - S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent, - M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze. - Comment: a global overview of ABINIT, with focus on selected capabilities . - Note that a version of this paper, that is not formatted for J. Chem. Phys - is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf . - The licence allows the authors to put it on the Web. - DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020 - - [3] Recent developments in the ABINIT software package. - Computer Phys. Comm. 205, 106 (2016). - X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt, - C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval - D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro, - B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi, - Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux, - A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins, - M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese, - A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent, - M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor, - B.Xu, A.Zhou, J.W.Zwanziger. - Comment: the fourth generic paper describing the ABINIT project. - Note that a version of this paper, that is not formatted for Computer Phys. Comm. - is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf . - The licence allows the authors to put it on the Web. - DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016 - - And optionally: - - [4] ABINIT: First-principles approach of materials and nanosystem properties. - Computer Phys. Comm. 180, 2582-2615 (2009). - X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval, - D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi - S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet, - M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf, - M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger - Comment: the third generic paper describing the ABINIT project. - Note that a version of this paper, that is not formatted for Computer Phys. Comm. - is available at https://www.abinit.org/sites/default/files/ABINIT_CPC_v10.pdf . - The licence allows the authors to put it on the Web. - DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2009 - - Proc. 0 individual time (sec): cpu= 18.1 wall= 18.1 ================================================================================ Calculation completed. .Delivered 683 WARNINGs and 284 COMMENTs to log file. +Overall time at end (sec) : cpu= 18.1 wall= 18.1