.Version 5.2.0 of ABINIT .(sequential version, prepared for a x86_64_linux_pgi computer) Copyright (C) 1998-2006 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. Please read ~abinit/doc/users/acknowledgments.html for suggested acknowledgments of the ABINIT effort. For more information, see http://www.abinit.org . .Starting date : Thu 20 Jul 2006. - input file -> /home/gonze/ABINIT/ABINITv5.2.0/abinit-release--gonze2--5.2.0/tests/tutorial/Input/t22.in - output file -> t22.out - root for input files -> t22i - root for output files -> t22o DATASET 11 : space group P4/m m m (#123); Bravais tP (primitive tetrag.) ================================================================================ Values of the parameters that define the memory need for DATASET 11. intxc = 0 ionmov = 3 iscf = 5 ixc = 1 lmnmax = 1 lnmax = 1 mband = 1 mffmem = 1 P mgfft = 30 mkmem = 1 mpssoang= 1 mpw = 752 mqgrid = 3001 natom = 2 nfft = 27000 nkpt = 1 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1 occopt = 1 ================================================================================ P This job should need less than 6.011 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 0.013 Mbytes ; DEN or POT disk file : 0.208 Mbytes. ================================================================================ DATASET 12 : space group Pm -3 m (#221); Bravais cP (primitive cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 12. intxc = 0 ionmov = 0 iscf = 5 ixc = 1 lmnmax = 1 lnmax = 1 mband = 1 mffmem = 1 P mgfft = 30 mkmem = 1 mpssoang= 1 mpw = 752 mqgrid = 3001 natom = 1 nfft = 27000 nkpt = 1 nloalg = 4 nspden = 2 nspinor = 1 nsppol = 2 nsym = 48 n1xccc = 0 ntypat = 1 occopt = 2 ================================================================================ P This job should need less than 8.692 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 0.025 Mbytes ; DEN or POT disk file : 0.414 Mbytes. ================================================================================ DATASET 21 : space group P4/m m m (#123); Bravais tP (primitive tetrag.) ================================================================================ Values of the parameters that define the memory need for DATASET 21. intxc = 0 ionmov = 3 iscf = 5 ixc = 1 lmnmax = 1 lnmax = 1 mband = 1 mffmem = 1 P mgfft = 36 mkmem = 1 mpssoang= 1 mpw = 1389 mqgrid = 3001 natom = 2 nfft = 46656 nkpt = 1 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1 occopt = 1 ================================================================================ P This job should need less than 10.139 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 0.023 Mbytes ; DEN or POT disk file : 0.358 Mbytes. ================================================================================ DATASET 22 : space group Pm -3 m (#221); Bravais cP (primitive cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 22. intxc = 0 ionmov = 0 iscf = 5 ixc = 1 lmnmax = 1 lnmax = 1 mband = 1 mffmem = 1 P mgfft = 36 mkmem = 1 mpssoang= 1 mpw = 1389 mqgrid = 3001 natom = 1 nfft = 46656 nkpt = 1 nloalg = 4 nspden = 2 nspinor = 1 nsppol = 2 nsym = 48 n1xccc = 0 ntypat = 1 occopt = 2 ================================================================================ P This job should need less than 14.779 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 0.044 Mbytes ; DEN or POT disk file : 0.714 Mbytes. ================================================================================ DATASET 31 : space group P4/m m m (#123); Bravais tP (primitive tetrag.) ================================================================================ Values of the parameters that define the memory need for DATASET 31. intxc = 0 ionmov = 3 iscf = 5 ixc = 1 lmnmax = 1 lnmax = 1 mband = 1 mffmem = 1 P mgfft = 45 mkmem = 1 mpssoang= 1 mpw = 2169 mqgrid = 3001 natom = 2 nfft = 91125 nkpt = 1 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1 occopt = 1 ================================================================================ P This job should need less than 19.132 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 0.035 Mbytes ; DEN or POT disk file : 0.697 Mbytes. ================================================================================ DATASET 32 : space group Pm -3 m (#221); Bravais cP (primitive cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 32. intxc = 0 ionmov = 0 iscf = 5 ixc = 1 lmnmax = 1 lnmax = 1 mband = 1 mffmem = 1 P mgfft = 45 mkmem = 1 mpssoang= 1 mpw = 2169 mqgrid = 3001 natom = 1 nfft = 91125 nkpt = 1 nloalg = 4 nspden = 2 nspinor = 1 nsppol = 2 nsym = 48 n1xccc = 0 ntypat = 1 occopt = 2 ================================================================================ P This job should need less than 28.193 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 0.068 Mbytes ; DEN or POT disk file : 1.392 Mbytes. ================================================================================ DATASET 41 : space group P4/m m m (#123); Bravais tP (primitive tetrag.) ================================================================================ Values of the parameters that define the memory need for DATASET 41. intxc = 0 ionmov = 3 iscf = 5 ixc = 1 lmnmax = 1 lnmax = 1 mband = 1 mffmem = 1 P mgfft = 48 mkmem = 1 mpssoang= 1 mpw = 3016 mqgrid = 3001 natom = 2 nfft = 110592 nkpt = 1 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1 occopt = 1 ================================================================================ P This job should need less than 23.408 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 0.048 Mbytes ; DEN or POT disk file : 0.846 Mbytes. ================================================================================ DATASET 42 : space group Pm -3 m (#221); Bravais cP (primitive cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 42. intxc = 0 ionmov = 0 iscf = 5 ixc = 1 lmnmax = 1 lnmax = 1 mband = 1 mffmem = 1 P mgfft = 48 mkmem = 1 mpssoang= 1 mpw = 3016 mqgrid = 3001 natom = 1 nfft = 110592 nkpt = 1 nloalg = 4 nspden = 2 nspinor = 1 nsppol = 2 nsym = 48 n1xccc = 0 ntypat = 1 occopt = 2 ================================================================================ P This job should need less than 34.412 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 0.094 Mbytes ; DEN or POT disk file : 1.690 Mbytes. ================================================================================ DATASET 51 : space group P4/m m m (#123); Bravais tP (primitive tetrag.) ================================================================================ Values of the parameters that define the memory need for DATASET 51. intxc = 0 ionmov = 3 iscf = 5 ixc = 1 lmnmax = 1 lnmax = 1 mband = 1 mffmem = 1 P mgfft = 50 mkmem = 1 mpssoang= 1 mpw = 3905 mqgrid = 3001 natom = 2 nfft = 125000 nkpt = 1 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1 occopt = 1 ================================================================================ P This job should need less than 26.563 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 0.062 Mbytes ; DEN or POT disk file : 0.956 Mbytes. ================================================================================ DATASET 52 : space group Pm -3 m (#221); Bravais cP (primitive cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 52. intxc = 0 ionmov = 0 iscf = 5 ixc = 1 lmnmax = 1 lnmax = 1 mband = 1 mffmem = 1 P mgfft = 50 mkmem = 1 mpssoang= 1 mpw = 3905 mqgrid = 3001 natom = 1 nfft = 125000 nkpt = 1 nloalg = 4 nspden = 2 nspinor = 1 nsppol = 2 nsym = 48 n1xccc = 0 ntypat = 1 occopt = 2 ================================================================================ P This job should need less than 39.010 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 0.121 Mbytes ; DEN or POT disk file : 1.909 Mbytes. ================================================================================ DATASET 61 : space group P4/m m m (#123); Bravais tP (primitive tetrag.) ================================================================================ Values of the parameters that define the memory need for DATASET 61. intxc = 0 ionmov = 3 iscf = 5 ixc = 1 lmnmax = 1 lnmax = 1 mband = 1 mffmem = 1 P mgfft = 54 mkmem = 1 mpssoang= 1 mpw = 4922 mqgrid = 3001 natom = 2 nfft = 157464 nkpt = 1 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1 occopt = 1 ================================================================================ P This job should need less than 33.355 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 0.077 Mbytes ; DEN or POT disk file : 1.203 Mbytes. ================================================================================ DATASET 62 : space group Pm -3 m (#221); Bravais cP (primitive cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 62. intxc = 0 ionmov = 0 iscf = 5 ixc = 1 lmnmax = 1 lnmax = 1 mband = 1 mffmem = 1 P mgfft = 54 mkmem = 1 mpssoang= 1 mpw = 4922 mqgrid = 3001 natom = 1 nfft = 157464 nkpt = 1 nloalg = 4 nspden = 2 nspinor = 1 nsppol = 2 nsym = 48 n1xccc = 0 ntypat = 1 occopt = 2 ================================================================================ P This job should need less than 49.037 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 0.152 Mbytes ; DEN or POT disk file : 2.405 Mbytes. ================================================================================ -outvars: echo values of preprocessed input variables -------- acell 1.0000000000E+01 1.0000000000E+01 1.0000000000E+01 Bohr amu 1.00794000E+00 diemac 1.00000000E+00 diemix 5.00000000E-01 ecut11 1.00000000E+01 Hartree ecut12 1.00000000E+01 Hartree ecut21 1.50000000E+01 Hartree ecut22 1.50000000E+01 Hartree ecut31 2.00000000E+01 Hartree ecut32 2.00000000E+01 Hartree ecut41 2.50000000E+01 Hartree ecut42 2.50000000E+01 Hartree ecut51 3.00000000E+01 Hartree ecut52 3.00000000E+01 Hartree ecut61 3.50000000E+01 Hartree ecut62 3.50000000E+01 Hartree ionmov11 3 ionmov12 0 ionmov21 3 ionmov22 0 ionmov31 3 ionmov32 0 ionmov41 3 ionmov42 0 ionmov51 3 ionmov52 0 ionmov61 3 ionmov62 0 istwfk 2 jdtset 11 12 21 22 31 32 41 42 51 52 61 62 P mkmem 1 natom11 2 natom12 1 natom21 2 natom22 1 natom31 2 natom32 1 natom41 2 natom42 1 natom51 2 natom52 1 natom61 2 natom62 1 nband11 1 nband12 1 1 nband21 1 nband22 1 1 nband31 1 nband32 1 1 nband41 1 nband42 1 1 nband51 1 nband52 1 1 nband61 1 nband62 1 1 ndtset 12 ngfft11 30 30 30 ngfft12 30 30 30 ngfft21 36 36 36 ngfft22 36 36 36 ngfft31 45 45 45 ngfft32 45 45 45 ngfft41 48 48 48 ngfft42 48 48 48 ngfft51 50 50 50 ngfft52 50 50 50 ngfft61 54 54 54 ngfft62 54 54 54 nkpt 1 nspden11 1 nspden12 2 nspden21 1 nspden22 2 nspden31 1 nspden32 2 nspden41 1 nspden42 2 nspden51 1 nspden52 2 nspden61 1 nspden62 2 nsppol11 1 nsppol12 2 nsppol21 1 nsppol22 2 nsppol31 1 nsppol32 2 nsppol41 1 nsppol42 2 nsppol51 1 nsppol52 2 nsppol61 1 nsppol62 2 nstep 10 nsym11 16 nsym12 48 nsym21 16 nsym22 48 nsym31 16 nsym32 48 nsym41 16 nsym42 48 nsym51 16 nsym52 48 nsym61 16 nsym62 48 ntime11 10 ntime12 0 ntime21 10 ntime22 0 ntime31 10 ntime32 0 ntime41 10 ntime42 0 ntime51 10 ntime52 0 ntime61 10 ntime62 0 ntypat 1 occ11 2.000000 occ12 1.000000 0.000000 occ21 2.000000 occ22 1.000000 0.000000 occ31 2.000000 occ32 1.000000 0.000000 occ41 2.000000 occ42 1.000000 0.000000 occ51 2.000000 occ52 1.000000 0.000000 occ61 2.000000 occ62 1.000000 0.000000 occopt11 1 occopt12 2 occopt21 1 occopt22 2 occopt31 1 occopt32 2 occopt41 1 occopt42 2 occopt51 1 occopt52 2 occopt61 1 occopt62 2 spgroup11 123 spgroup12 221 spgroup21 123 spgroup22 221 spgroup31 123 spgroup32 221 spgroup41 123 spgroup42 221 spgroup51 123 spgroup52 221 spgroup61 123 spgroup62 221 spinat12 0.00000000E+00 0.00000000E+00 1.00000000E+00 spinat22 0.00000000E+00 0.00000000E+00 1.00000000E+00 spinat32 0.00000000E+00 0.00000000E+00 1.00000000E+00 spinat42 0.00000000E+00 0.00000000E+00 1.00000000E+00 spinat52 0.00000000E+00 0.00000000E+00 1.00000000E+00 spinat62 0.00000000E+00 0.00000000E+00 1.00000000E+00 symafm11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 symafm12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 symafm21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 symafm22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 symafm31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 symafm32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 symafm41 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 symafm42 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 symafm51 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 symafm52 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 symafm61 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 symafm62 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 symrel11 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1 1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 -1 0 1 0 1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 0 1 0 symrel12 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1 0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1 1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 -1 -1 0 0 0 1 0 0 0 1 1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1 1 0 0 0 1 0 1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 -1 0 1 0 1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 0 1 0 0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1 1 0 0 0 1 0 0 0 1 -1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0 0 0 1 1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1 0 1 0 -1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1 0 1 0 1 0 0 symrel21 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 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7.0000000000E-02 0.0000000000E+00 0.0000000000E+00 xred62 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 znucl 1.00000 ================================================================================ chkinp: Checking input parameters for consistency, jdtset=11. chkinp: Checking input parameters for consistency, jdtset=12. chkinp: Checking input parameters for consistency, jdtset=21. chkinp: Checking input parameters for consistency, jdtset=22. chkinp: Checking input parameters for consistency, jdtset=31. chkinp: Checking input parameters for consistency, jdtset=32. chkinp: Checking input parameters for consistency, jdtset=41. chkinp: Checking input parameters for consistency, jdtset=42. chkinp: Checking input parameters for consistency, jdtset=51. chkinp: Checking input parameters for consistency, jdtset=52. chkinp: Checking input parameters for consistency, jdtset=61. chkinp: Checking input parameters for consistency, jdtset=62. ================================================================================ == DATASET 11 ================================================================== Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000 R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000 R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000 Unit cell volume ucvol= 1.0000000E+03 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= 30 30 30 ecut(hartree)= 10.000 => boxcut(ratio)= 2.10744 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is /home/gonze/ABINIT/ABINITv5.2.0/abinit-release--gonze2--5.2.0/tests/Psps_for_tests/01h.pspgth - pspatm: opening atomic psp file /home/gonze/ABINIT/ABINITv5.2.0/abinit-release--gonze2--5.2.0/tests/Psps_for_tests/01h.pspgth Goedecker-Teter-Hutter Wed May 8 14:27:44 EDT 1996 1.00000 1.00000 960508 znucl, zion, pspdat 2 1 0 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well rloc= 0.2000000 cc1= -4.0663326; cc2= 0.6778322; cc3= 0.0000000; cc4= 0.0000000 rrs= 0.0000000; h1s= 0.0000000; h2s= 0.0000000 rrp= 0.0000000; h1p= 0.0000000 - Local part computed in reciprocal space. pspatm : COMMENT - the projectors are not normalized, so that the KB energies are not consistent with definition in PRB44, 8503 (1991). However, this does not influence the results obtained hereafter. pspatm: epsatm= -0.00480358 --- l ekb(1:nproj) --> pspatm: atomic psp has been read and splines computed -1.92143215E-02 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- P newkpt: treating 1 bands with npw= 752 for ikpt= 1 setup2: Arith. and geom. avg. npw (full set) are 1503.000 1503.000 ================================================================================ BROYDEN STEP NUMBER 0 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.1013590048942 -1.101E+00 2.790E-06 8.389E+00 2.480E-02 2.480E-02 ETOT 2 -1.1034112554203 -2.052E-03 2.690E-10 1.669E+00 8.375E-03 3.317E-02 ETOT 3 -1.1037070099332 -2.958E-04 1.459E-06 3.113E-01 4.846E-03 3.802E-02 ETOT 4 -1.1037182128810 -1.120E-05 1.272E-09 8.678E-02 2.641E-04 3.775E-02 ETOT 5 -1.1037224078938 -4.195E-06 1.213E-09 2.705E-04 3.651E-04 3.739E-02 ETOT 6 -1.1037224209826 -1.309E-08 5.193E-12 2.441E-05 1.970E-05 3.741E-02 ETOT 7 -1.1037224213208 -3.382E-10 1.104E-13 9.717E-07 3.704E-06 3.741E-02 At SCF step 7, forces are converged : for the second time, max diff in force= 3.704E-06 < toldff= 5.000E-05 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.64327899E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 3.60092103E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 3.60092103E-05 sigma(2 1)= 0.00000000E+00 Cartesian coordinates (bohr) -7.00000000000000E-01 0.00000000000000E+00 0.00000000000000E+00 7.00000000000000E-01 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (hart/bohr); max,rms= 3.74050E-02 2.15958E-02 (free atoms) -3.74050242520949E-02 0.00000000000000E+00 0.00000000000000E+00 3.74050242520949E-02 0.00000000000000E+00 0.00000000000000E+00 At the end of Broyden step 0, total energy= -1.10372242132076E+00 Ha. BROYDEN STEP NUMBER 1 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.1055395714619 -1.106E+00 2.496E-10 4.973E-02 2.480E-02 1.261E-02 ETOT 2 -1.1055525050172 -1.293E-05 2.187E-12 2.320E-03 3.458E-04 1.226E-02 ETOT 3 -1.1055525686503 -6.363E-08 1.312E-11 2.150E-04 2.100E-04 1.247E-02 ETOT 4 -1.1055525753659 -6.716E-09 4.784E-11 2.440E-06 1.022E-04 1.257E-02 ETOT 5 -1.1055525753991 -3.318E-11 2.427E-14 6.039E-08 6.970E-06 1.257E-02 ETOT 6 -1.1055525753998 -7.172E-13 8.343E-16 6.285E-11 1.023E-06 1.256E-02 At SCF step 6, forces are converged : for the second time, max diff in force= 1.023E-06 < toldff= 5.000E-05 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 2.14761382E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 3.50016731E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 3.50016731E-05 sigma(2 1)= 0.00000000E+00 Cartesian coordinates (bohr) -7.37405024252095E-01 0.00000000000000E+00 0.00000000000000E+00 7.37405024252095E-01 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (hart/bohr); max,rms= 1.25648E-02 7.25429E-03 (free atoms) -1.25647962000253E-02 0.00000000000000E+00 0.00000000000000E+00 1.25647962000253E-02 0.00000000000000E+00 0.00000000000000E+00 At the end of Broyden step 1, total energy= -1.10555257539981E+00 Ha. BROYDEN STEP NUMBER 2 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.1058311989787 -1.106E+00 1.005E-10 1.884E-02 1.273E-02 1.647E-04 ETOT 2 -1.1058358781944 -4.679E-06 1.178E-12 3.378E-04 2.437E-04 4.084E-04 ETOT 3 -1.1058360396232 -1.614E-07 7.006E-10 7.570E-04 3.490E-05 3.735E-04 ETOT 4 -1.1058360622530 -2.263E-08 1.355E-10 2.025E-05 1.644E-04 2.090E-04 ETOT 5 -1.1058360629171 -6.641E-10 2.270E-13 9.990E-07 2.899E-05 1.801E-04 ETOT 6 -1.1058360629285 -1.138E-11 1.277E-14 6.697E-09 4.325E-06 1.844E-04 At SCF step 6, forces are converged : for the second time, max diff in force= 4.325E-06 < toldff= 5.000E-05 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 4.24075486E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 3.45803945E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 3.45803945E-05 sigma(2 1)= 0.00000000E+00 Cartesian coordinates (bohr) -7.60914031492758E-01 0.00000000000000E+00 0.00000000000000E+00 7.60914031492758E-01 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (hart/bohr); max,rms= 1.84380E-04 1.06452E-04 (free atoms) 1.84380110446005E-04 0.00000000000000E+00 0.00000000000000E+00 -1.84380110446005E-04 0.00000000000000E+00 0.00000000000000E+00 At the end of Broyden step 2, total energy= -1.10583606292847E+00 Ha. At Broyd/MD step 2, gradients are converged : max grad (force/stress) = 1.8438E-04 < tolmxf= 5.0000E-04 ha/bohr (free atoms) ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 1.2770E-14; max= 1.2770E-14 0.0000 0.0000 0.0000 1 1.27702E-14 kpt; spin; max resid(k); each band: 1.28E-14 reduced coordinates (array xred) for 2 atoms -0.076091403149 0.000000000000 0.000000000000 0.076091403149 0.000000000000 0.000000000000 rms dE/dt= 1.0645E-03; max dE/dt= 1.8438E-03; dE/dt below (all hartree) 1 -0.001843801104 0.000000000000 0.000000000000 2 0.001843801104 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 -0.40265836484392 0.00000000000000 0.00000000000000 2 0.40265836484392 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 0.00018438011045 0.00000000000000 0.00000000000000 2 -0.00018438011045 0.00000000000000 0.00000000000000 frms,max,avg= 1.0645191E-04 1.8438011E-04 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 0.00948120587414 0.00000000000000 0.00000000000000 2 -0.00948120587414 0.00000000000000 0.00000000000000 frms,max,avg= 5.4739768E-03 9.4812059E-03 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.000000000000 10.000000000000 10.000000000000 bohr = 5.291772108000 5.291772108000 5.291772108000 angstroms Fermi (or HOMO) energy (hartree) = -0.35518 Average Vxc (hartree)= -0.07655 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.35518 ,Min el dens= 1.1512E-09 el/bohr^3 at reduced coord. 0.0667 0.5000 0.5000 , next min= 1.1512E-09 el/bohr^3 at reduced coord. 0.9333 0.5000 0.5000 ,Max el dens= 2.3390E-01 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000 , next max= 2.3151E-01 el/bohr^3 at reduced coord. 0.9667 0.0000 0.0000 -------------------------------------------------------------------------------- Components of total free energy (in Hartree) : Kinetic energy = 9.49864371930618E-01 Hartree energy = 6.78515068350379E-01 XC energy = -6.16491499791782E-01 Ewald energy = 9.46630176138593E-02 PspCore energy = -1.92143215271889E-05 Loc. psp. energy= -2.21236780671001E+00 NL psp energy= 0.00000000000000E+00 >>>>>>>>> Etotal= -1.10583606292847E+00 Other information on the energy : Total energy(eV)= -3.00913303023127E+01 ; Band energy (Ha)= -7.1035275526E-01 -------------------------------------------------------------------------------- rms coord change= 3.5169E-03 atom, delta coord (reduced): 1 -0.006091403149 0.000000000000 0.000000000000 2 0.006091403149 0.000000000000 0.000000000000 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 4.24075486E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 3.45803945E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 3.45803945E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -1.0942E+00 GPa] - sigma(1 1)= 1.24767299E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 1.01739020E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 1.01739020E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 12 ================================================================== Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000 R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000 R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000 Unit cell volume ucvol= 1.0000000E+03 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= 30 30 30 ecut(hartree)= 10.000 => boxcut(ratio)= 2.10744 -4.80358038E-03 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- P newkpt: treating 1 bands with npw= 752 for ikpt= 1 P newkpt: treating 1 bands with npw= 752 for ikpt= 1 setup2: Arith. and geom. avg. npw (full set) are 1503.000 1503.000 ================================================================================ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -0.46980757227247 -4.698E-01 5.815E-06 6.237E+00 0.000E+00 0.000E+00 ETOT 2 -0.47002217562573 -2.146E-04 7.280E-12 1.731E+00 0.000E+00 0.000E+00 ETOT 3 -0.47010476257137 -8.259E-05 6.664E-08 3.883E-03 0.000E+00 0.000E+00 ETOT 4 -0.47010522139976 -4.588E-07 4.459E-10 9.085E-04 0.000E+00 0.000E+00 ETOT 5 -0.47010531335678 -9.196E-08 2.722E-10 1.504E-04 0.000E+00 0.000E+00 At SCF step 5, etot is converged : for the second time, diff in etot= 9.196E-08 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.80364816E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.80364816E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.80364816E-05 sigma(2 1)= 0.00000000E+00 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 2.1871E-10; max= 2.7224E-10 0.0000 0.0000 0.0000 1 1.65177E-10 kpt; spin; max resid(k); each band: 1.65E-10 0.0000 0.0000 0.0000 2 2.72237E-10 kpt; spin; max resid(k); each band: 2.72E-10 reduced coordinates (array xred) for 1 atoms 0.000000000000 0.000000000000 0.000000000000 rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.000000000000 10.000000000000 10.000000000000 bohr = 5.291772108000 5.291772108000 5.291772108000 angstroms Fermi (or HOMO) energy (hartree) = -0.26424 Average Vxc (hartree)= -0.06897 Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.26424 Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.11118 ,Min el dens= 3.4468E-06 el/bohr^3 at reduced coord. 0.4667 0.4333 0.4333 , next min= 3.4468E-06 el/bohr^3 at reduced coord. 0.5333 0.4333 0.4333 ,Max el dens= 1.4054E-01 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000 , next max= 1.2020E-01 el/bohr^3 at reduced coord. 0.0000 0.0000 0.9667 ,Min spin pol zeta= 1.0000E+00 at reduced coord. 0.0000 0.0000 0.0000 , next min= 1.0000E+00 at reduced coord. 0.0333 0.0000 0.0000 ,Max spin pol zeta= 1.0000E+00 at reduced coord. 0.9667 0.9667 0.9667 , next max= 1.0000E+00 at reduced coord. 0.9333 0.9667 0.9667 -------------------------------------------------------------------------------- Components of total free energy (in Hartree) : Kinetic energy = 4.06727147543886E-01 Hartree energy = 1.47958957352929E-01 XC energy = -2.63321808934445E-01 Ewald energy = -1.41864873974033E-01 PspCore energy = -4.80358038179721E-06 Loc. psp. energy= -6.19599931764737E-01 NL psp energy= 0.00000000000000E+00 >>>>>>>>> Etotal= -4.70105313356782E-01 Other information on the energy : Total energy(eV)= -1.27922164372444E+01 ; Band energy (Ha)= -2.6423746150E-01 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.80364816E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.80364816E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.80364816E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -5.3065E-01 GPa] - sigma(1 1)= 5.30651541E-01 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 5.30651541E-01 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 5.30651541E-01 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 21 ================================================================== Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000 R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000 R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000 Unit cell volume ucvol= 1.0000000E+03 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= 36 36 36 ecut(hartree)= 15.000 => boxcut(ratio)= 2.06487 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is /home/gonze/ABINIT/ABINITv5.2.0/abinit-release--gonze2--5.2.0/tests/Psps_for_tests/01h.pspgth - pspatm: opening atomic psp file /home/gonze/ABINIT/ABINITv5.2.0/abinit-release--gonze2--5.2.0/tests/Psps_for_tests/01h.pspgth Goedecker-Teter-Hutter Wed May 8 14:27:44 EDT 1996 1.00000 1.00000 960508 znucl, zion, pspdat 2 1 0 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well rloc= 0.2000000 cc1= -4.0663326; cc2= 0.6778322; cc3= 0.0000000; cc4= 0.0000000 rrs= 0.0000000; h1s= 0.0000000; h2s= 0.0000000 rrp= 0.0000000; h1p= 0.0000000 - Local part computed in reciprocal space. pspatm : COMMENT - the projectors are not normalized, so that the KB energies are not consistent with definition in PRB44, 8503 (1991). However, this does not influence the results obtained hereafter. pspatm: epsatm= -0.00480358 --- l ekb(1:nproj) --> pspatm: atomic psp has been read and splines computed -1.92143215E-02 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- P newkpt: treating 1 bands with npw= 1389 for ikpt= 1 setup2: Arith. and geom. avg. npw (full set) are 2777.000 2777.000 ================================================================================ BROYDEN STEP NUMBER 0 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.1174269643320 -1.117E+00 1.102E-05 1.550E+01 2.234E-02 2.234E-02 ETOT 2 -1.1198156510401 -2.389E-03 1.726E-09 3.015E+00 8.634E-03 3.098E-02 ETOT 3 -1.1201531202304 -3.375E-04 1.829E-06 5.562E-01 4.824E-03 3.580E-02 ETOT 4 -1.1201649915108 -1.187E-05 2.266E-09 1.556E-01 2.952E-04 3.551E-02 ETOT 5 -1.1201694847651 -4.493E-06 2.443E-09 5.306E-04 4.287E-04 3.508E-02 ETOT 6 -1.1201695004979 -1.573E-08 9.986E-12 4.627E-05 2.641E-05 3.510E-02 ETOT 7 -1.1201695008521 -3.542E-10 1.189E-13 1.915E-06 3.055E-06 3.510E-02 At SCF step 7, forces are converged : for the second time, max diff in force= 3.055E-06 < toldff= 5.000E-05 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.61966509E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 2.48319091E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 2.48319091E-05 sigma(2 1)= 0.00000000E+00 Cartesian coordinates (bohr) -7.00000000000000E-01 0.00000000000000E+00 0.00000000000000E+00 7.00000000000000E-01 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (hart/bohr); max,rms= 3.51000E-02 2.02650E-02 (free atoms) -3.50999987548797E-02 0.00000000000000E+00 0.00000000000000E+00 3.50999987548797E-02 0.00000000000000E+00 0.00000000000000E+00 At the end of Broyden step 0, total energy= -1.12016950085207E+00 Ha. BROYDEN STEP NUMBER 1 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.1217057620784 -1.122E+00 4.333E-10 7.816E-02 2.574E-02 9.362E-03 ETOT 2 -1.1217176736833 -1.191E-05 1.823E-12 3.651E-03 5.046E-05 9.413E-03 ETOT 3 -1.1217177465414 -7.286E-08 1.487E-11 3.359E-04 3.067E-04 9.719E-03 ETOT 4 -1.1217177540856 -7.544E-09 3.307E-12 3.380E-06 1.423E-04 9.862E-03 ETOT 5 -1.1217177541184 -3.280E-11 3.453E-14 9.105E-08 7.268E-06 9.855E-03 ETOT 6 -1.1217177541193 -8.795E-13 1.070E-15 8.696E-11 1.224E-06 9.853E-03 At SCF step 6, forces are converged : for the second time, max diff in force= 1.224E-06 < toldff= 5.000E-05 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.78234298E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 2.46995386E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 2.46995386E-05 sigma(2 1)= 0.00000000E+00 Cartesian coordinates (bohr) -7.35099998754880E-01 0.00000000000000E+00 0.00000000000000E+00 7.35099998754880E-01 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (hart/bohr); max,rms= 9.85333E-03 5.68882E-03 (free atoms) -9.85332508948148E-03 0.00000000000000E+00 0.00000000000000E+00 9.85332508948148E-03 0.00000000000000E+00 0.00000000000000E+00 At the end of Broyden step 1, total energy= -1.12171775411932E+00 Ha. BROYDEN STEP NUMBER 2 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.1218692318121 -1.122E+00 8.059E-11 1.597E-02 1.015E-02 2.922E-04 ETOT 2 -1.1218715224433 -2.291E-06 5.199E-13 2.811E-04 4.374E-05 2.484E-04 ETOT 3 -1.1218715956576 -7.321E-08 3.688E-10 6.406E-04 8.179E-06 2.566E-04 At SCF step 3, forces are converged : for the second time, max diff in force= 8.179E-06 < toldff= 5.000E-05 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.18225045E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 2.46714476E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 2.46714476E-05 sigma(2 1)= 0.00000000E+00 Cartesian coordinates (bohr) -7.51049948718107E-01 0.00000000000000E+00 0.00000000000000E+00 7.51049948718107E-01 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (hart/bohr); max,rms= 2.56590E-04 1.48142E-04 (free atoms) 2.56589823023969E-04 0.00000000000000E+00 0.00000000000000E+00 -2.56589823023969E-04 0.00000000000000E+00 0.00000000000000E+00 At the end of Broyden step 2, total energy= -1.12187159565758E+00 Ha. At Broyd/MD step 2, gradients are converged : max grad (force/stress) = 2.5659E-04 < tolmxf= 5.0000E-04 ha/bohr (free atoms) ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 3.6878E-10; max= 3.6878E-10 0.0000 0.0000 0.0000 1 3.68783E-10 kpt; spin; max resid(k); each band: 3.69E-10 reduced coordinates (array xred) for 2 atoms -0.075104994872 0.000000000000 0.000000000000 0.075104994872 0.000000000000 0.000000000000 rms dE/dt= 1.4814E-03; max dE/dt= 2.5659E-03; dE/dt below (all hartree) 1 -0.002565898230 0.000000000000 0.000000000000 2 0.002565898230 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 -0.39743851703413 0.00000000000000 0.00000000000000 2 0.39743851703413 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 0.00025658982302 0.00000000000000 0.00000000000000 2 -0.00025658982302 0.00000000000000 0.00000000000000 frms,max,avg= 1.4814220E-04 2.5658982E-04 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 0.01319437834924 0.00000000000000 0.00000000000000 2 -0.01319437834924 0.00000000000000 0.00000000000000 frms,max,avg= 7.6177779E-03 1.3194378E-02 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.000000000000 10.000000000000 10.000000000000 bohr = 5.291772108000 5.291772108000 5.291772108000 angstroms Fermi (or HOMO) energy (hartree) = -0.35996 Average Vxc (hartree)= -0.07548 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.35996 ,Min el dens= 1.1282E-07 el/bohr^3 at reduced coord. 0.5000 0.4167 0.4167 , next min= 1.1282E-07 el/bohr^3 at reduced coord. 0.5000 0.5833 0.4167 ,Max el dens= 2.5671E-01 el/bohr^3 at reduced coord. 0.9444 0.0000 0.0000 , next max= 2.5671E-01 el/bohr^3 at reduced coord. 0.0556 0.0000 0.0000 -------------------------------------------------------------------------------- Components of total free energy (in Hartree) : Kinetic energy = 9.95747289190921E-01 Hartree energy = 6.96229014933707E-01 XC energy = -6.25672435773096E-01 Ewald energy = 1.03159760624641E-01 PspCore energy = -1.92143215271889E-05 Loc. psp. energy= -2.29131601031223E+00 NL psp energy= 0.00000000000000E+00 >>>>>>>>> Etotal= -1.12187159565758E+00 Other information on the energy : Total energy(eV)= -3.05276793490669E+01 ; Band energy (Ha)= -7.1991224714E-01 -------------------------------------------------------------------------------- rms coord change= 2.9474E-03 atom, delta coord (reduced): 1 -0.005104994872 0.000000000000 0.000000000000 2 0.005104994872 0.000000000000 0.000000000000 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.18225045E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 2.46714476E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 2.46714476E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -7.9599E-01 GPa] - sigma(1 1)= 9.36250284E-01 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 7.25858955E-01 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 7.25858955E-01 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 22 ================================================================== Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000 R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000 R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000 Unit cell volume ucvol= 1.0000000E+03 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= 36 36 36 ecut(hartree)= 15.000 => boxcut(ratio)= 2.06487 -4.80358038E-03 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- P newkpt: treating 1 bands with npw= 1389 for ikpt= 1 P newkpt: treating 1 bands with npw= 1389 for ikpt= 1 setup2: Arith. and geom. avg. npw (full set) are 2777.000 2777.000 ================================================================================ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -0.47497048816498 -4.750E-01 1.760E-05 1.062E+01 0.000E+00 0.000E+00 ETOT 2 -0.47520594312224 -2.355E-04 3.890E-12 2.954E+00 0.000E+00 0.000E+00 ETOT 3 -0.47529669714292 -9.075E-05 8.352E-08 7.534E-03 0.000E+00 0.000E+00 ETOT 4 -0.47529721025471 -5.131E-07 9.935E-10 1.720E-03 0.000E+00 0.000E+00 ETOT 5 -0.47529731216938 -1.019E-07 5.762E-10 2.535E-04 0.000E+00 0.000E+00 At SCF step 5, etot is converged : for the second time, diff in etot= 1.019E-07 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.38049428E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.38049428E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.38049428E-05 sigma(2 1)= 0.00000000E+00 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 4.2598E-10; max= 5.7618E-10 0.0000 0.0000 0.0000 1 2.75784E-10 kpt; spin; max resid(k); each band: 2.76E-10 0.0000 0.0000 0.0000 2 5.76184E-10 kpt; spin; max resid(k); each band: 5.76E-10 reduced coordinates (array xred) for 1 atoms 0.000000000000 0.000000000000 0.000000000000 rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.000000000000 10.000000000000 10.000000000000 bohr = 5.291772108000 5.291772108000 5.291772108000 angstroms Fermi (or HOMO) energy (hartree) = -0.26677 Average Vxc (hartree)= -0.06828 Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.26677 Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.11095 ,Min el dens= 3.0106E-06 el/bohr^3 at reduced coord. 0.5000 0.5000 0.4167 , next min= 3.0106E-06 el/bohr^3 at reduced coord. 0.5000 0.4167 0.5000 ,Max el dens= 1.6571E-01 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000 , next max= 1.4393E-01 el/bohr^3 at reduced coord. 0.0000 0.0000 0.9722 ,Min spin pol zeta= 1.0000E+00 at reduced coord. 0.0000 0.0000 0.0000 , next min= 1.0000E+00 at reduced coord. 0.0278 0.0000 0.0000 ,Max spin pol zeta= 1.0000E+00 at reduced coord. 0.9722 0.9722 0.9722 , next max= 1.0000E+00 at reduced coord. 0.9444 0.9722 0.9722 -------------------------------------------------------------------------------- Components of total free energy (in Hartree) : Kinetic energy = 4.24458371645158E-01 Hartree energy = 1.51876408271679E-01 XC energy = -2.67192301204896E-01 Ewald energy = -1.41864873974033E-01 PspCore energy = -4.80358038179721E-06 Loc. psp. energy= -6.42570113326911E-01 NL psp energy= 0.00000000000000E+00 >>>>>>>>> Etotal= -4.75297312169384E-01 Other information on the energy : Total energy(eV)= -1.29334979132577E+01 ; Band energy (Ha)= -2.6677331760E-01 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.38049428E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.38049428E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.38049428E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -4.0616E-01 GPa] - sigma(1 1)= 4.06155387E-01 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 4.06155387E-01 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 4.06155387E-01 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 31 ================================================================== Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000 R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000 R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000 Unit cell volume ucvol= 1.0000000E+03 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= 45 45 45 ecut(hartree)= 20.000 => boxcut(ratio)= 2.18561 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is /home/gonze/ABINIT/ABINITv5.2.0/abinit-release--gonze2--5.2.0/tests/Psps_for_tests/01h.pspgth - pspatm: opening atomic psp file /home/gonze/ABINIT/ABINITv5.2.0/abinit-release--gonze2--5.2.0/tests/Psps_for_tests/01h.pspgth Goedecker-Teter-Hutter Wed May 8 14:27:44 EDT 1996 1.00000 1.00000 960508 znucl, zion, pspdat 2 1 0 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well rloc= 0.2000000 cc1= -4.0663326; cc2= 0.6778322; cc3= 0.0000000; cc4= 0.0000000 rrs= 0.0000000; h1s= 0.0000000; h2s= 0.0000000 rrp= 0.0000000; h1p= 0.0000000 - Local part computed in reciprocal space. pspatm : COMMENT - the projectors are not normalized, so that the KB energies are not consistent with definition in PRB44, 8503 (1991). However, this does not influence the results obtained hereafter. pspatm: epsatm= -0.00480358 --- l ekb(1:nproj) --> pspatm: atomic psp has been read and splines computed -1.92143215E-02 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- P newkpt: treating 1 bands with npw= 2169 for ikpt= 1 setup2: Arith. and geom. avg. npw (full set) are 4337.000 4337.000 ================================================================================ BROYDEN STEP NUMBER 0 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.1251725695685 -1.125E+00 1.260E-05 3.127E+01 1.712E-02 1.712E-02 ETOT 2 -1.1277033491544 -2.531E-03 2.001E-09 6.047E+00 8.272E-03 2.539E-02 ETOT 3 -1.1280627432529 -3.594E-04 2.103E-06 1.100E+00 4.716E-03 3.011E-02 ETOT 4 -1.1280748472548 -1.210E-05 3.094E-09 3.083E-01 3.745E-04 2.973E-02 ETOT 5 -1.1280794373637 -4.590E-06 3.597E-09 1.130E-03 5.203E-04 2.921E-02 ETOT 6 -1.1280794538177 -1.645E-08 1.441E-11 9.838E-05 2.790E-05 2.924E-02 ETOT 7 -1.1280794541898 -3.722E-10 1.465E-13 3.995E-06 2.973E-06 2.924E-02 At SCF step 7, forces are converged : for the second time, max diff in force= 2.973E-06 < toldff= 5.000E-05 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.81966476E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.92595083E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.92595083E-05 sigma(2 1)= 0.00000000E+00 Cartesian coordinates (bohr) -7.00000000000000E-01 0.00000000000000E+00 0.00000000000000E+00 7.00000000000000E-01 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (hart/bohr); max,rms= 2.92393E-02 1.68813E-02 (free atoms) -2.92393396020046E-02 0.00000000000000E+00 0.00000000000000E+00 2.92393396020046E-02 0.00000000000000E+00 0.00000000000000E+00 At the end of Broyden step 0, total energy= -1.12807945418981E+00 Ha. BROYDEN STEP NUMBER 1 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.1291119577993 -1.129E+00 3.752E-10 1.152E-01 2.317E-02 6.072E-03 ETOT 2 -1.1291210659760 -9.108E-06 1.851E-12 5.325E-03 4.319E-04 6.504E-03 ETOT 3 -1.1291211316008 -6.562E-08 1.787E-11 4.851E-04 3.792E-04 6.883E-03 ETOT 4 -1.1291211382960 -6.695E-09 3.853E-12 4.382E-06 1.728E-04 7.056E-03 ETOT 5 -1.1291211383221 -2.610E-11 2.552E-14 1.257E-07 7.453E-06 7.049E-03 ETOT 6 -1.1291211383228 -6.883E-13 8.156E-16 9.341E-11 1.245E-06 7.047E-03 At SCF step 6, forces are converged : for the second time, max diff in force= 1.245E-06 < toldff= 5.000E-05 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.10316169E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.90885311E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.90885311E-05 sigma(2 1)= 0.00000000E+00 Cartesian coordinates (bohr) -7.29239339602004E-01 0.00000000000000E+00 0.00000000000000E+00 7.29239339602004E-01 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (hart/bohr); max,rms= 7.04740E-03 4.06882E-03 (free atoms) -7.04740485137176E-03 0.00000000000000E+00 0.00000000000000E+00 7.04740485137176E-03 0.00000000000000E+00 0.00000000000000E+00 At the end of Broyden step 1, total energy= -1.12912113832277E+00 Ha. BROYDEN STEP NUMBER 2 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.1291932367385 -1.129E+00 4.021E-11 1.471E-02 7.402E-03 3.542E-04 ETOT 2 -1.1291943380904 -1.101E-06 3.366E-13 2.530E-04 1.811E-04 1.732E-04 ETOT 3 -1.1291943712303 -3.314E-08 1.818E-10 5.703E-04 2.750E-05 2.007E-04 ETOT 4 -1.1291943789824 -7.752E-09 4.351E-12 1.575E-05 1.592E-04 4.143E-05 ETOT 5 -1.1291943791929 -2.105E-10 1.065E-13 6.090E-07 2.860E-05 1.283E-05 ETOT 6 -1.1291943791963 -3.402E-12 3.661E-15 6.203E-09 2.812E-06 1.564E-05 At SCF step 6, forces are converged : for the second time, max diff in force= 2.812E-06 < toldff= 5.000E-05 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 2.08623810E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.90221277E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.90221277E-05 sigma(2 1)= 0.00000000E+00 Cartesian coordinates (bohr) -7.39771349841484E-01 0.00000000000000E+00 0.00000000000000E+00 7.39771349841484E-01 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (hart/bohr); max,rms= 1.56445E-05 9.03235E-06 (free atoms) 1.56444941749180E-05 0.00000000000000E+00 0.00000000000000E+00 -1.56444941749180E-05 0.00000000000000E+00 0.00000000000000E+00 At the end of Broyden step 2, total energy= -1.12919437919628E+00 Ha. At Broyd/MD step 2, gradients are converged : max grad (force/stress) = 1.5644E-05 < tolmxf= 5.0000E-04 ha/bohr (free atoms) ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 3.6606E-15; max= 3.6606E-15 0.0000 0.0000 0.0000 1 3.66056E-15 kpt; spin; max resid(k); each band: 3.66E-15 reduced coordinates (array xred) for 2 atoms -0.073977134984 0.000000000000 0.000000000000 0.073977134984 0.000000000000 0.000000000000 rms dE/dt= 9.0324E-05; max dE/dt= 1.5644E-04; dE/dt below (all hartree) 1 -0.000156444942 0.000000000000 0.000000000000 2 0.000156444942 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 -0.39147013953887 0.00000000000000 0.00000000000000 2 0.39147013953887 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 0.00001564449417 0.00000000000000 0.00000000000000 2 -0.00001564449417 0.00000000000000 0.00000000000000 frms,max,avg= 9.0323529E-06 1.5644494E-05 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 0.00080447218363 0.00000000000000 0.00000000000000 2 -0.00080447218363 0.00000000000000 0.00000000000000 frms,max,avg= 4.6446223E-04 8.0447218E-04 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.000000000000 10.000000000000 10.000000000000 bohr = 5.291772108000 5.291772108000 5.291772108000 angstroms Fermi (or HOMO) energy (hartree) = -0.36343 Average Vxc (hartree)= -0.07472 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.36343 ,Min el dens= 7.7442E-08 el/bohr^3 at reduced coord. 0.4222 0.4889 0.4889 , next min= 7.7442E-08 el/bohr^3 at reduced coord. 0.5778 0.4889 0.4889 ,Max el dens= 2.7755E-01 el/bohr^3 at reduced coord. 0.9333 0.0000 0.0000 , next max= 2.7755E-01 el/bohr^3 at reduced coord. 0.0667 0.0000 0.0000 -------------------------------------------------------------------------------- Components of total free energy (in Hartree) : Kinetic energy = 1.02395467808638E+00 Hartree energy = 7.08719763013373E-01 XC energy = -6.31843839138815E-01 Ewald energy = 1.13159368265243E-01 PspCore energy = -1.92143215271889E-05 Loc. psp. energy= -2.34316513510093E+00 NL psp energy= 0.00000000000000E+00 >>>>>>>>> Etotal= -1.12919437919628E+00 Other information on the energy : Total energy(eV)= -3.07269424275488E+01 ; Band energy (Ha)= -7.2686907168E-01 -------------------------------------------------------------------------------- rms coord change= 2.2962E-03 atom, delta coord (reduced): 1 -0.003977134984 0.000000000000 0.000000000000 2 0.003977134984 0.000000000000 0.000000000000 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 2.08623810E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.90221277E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.90221277E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -5.7770E-01 GPa] - sigma(1 1)= 6.13792361E-01 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 5.59650246E-01 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 5.59650246E-01 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 32 ================================================================== Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000 R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000 R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000 Unit cell volume ucvol= 1.0000000E+03 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= 45 45 45 ecut(hartree)= 20.000 => boxcut(ratio)= 2.18561 -4.80358038E-03 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- P newkpt: treating 1 bands with npw= 2169 for ikpt= 1 P newkpt: treating 1 bands with npw= 2169 for ikpt= 1 setup2: Arith. and geom. avg. npw (full set) are 4337.000 4337.000 ================================================================================ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -0.47739625532986 -4.774E-01 3.609E-05 2.063E+01 0.000E+00 0.000E+00 ETOT 2 -0.47764090518000 -2.446E-04 4.552E-12 5.753E+00 0.000E+00 0.000E+00 ETOT 3 -0.47773522544483 -9.432E-05 9.447E-08 1.540E-02 0.000E+00 0.000E+00 ETOT 4 -0.47773575742388 -5.320E-07 1.385E-09 3.458E-03 0.000E+00 0.000E+00 ETOT 5 -0.47773586226608 -1.048E-07 7.915E-10 4.826E-04 0.000E+00 0.000E+00 At SCF step 5, etot is converged : for the second time, diff in etot= 1.048E-07 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.15516610E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.15516610E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.15516610E-05 sigma(2 1)= 0.00000000E+00 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 5.7674E-10; max= 7.9152E-10 0.0000 0.0000 0.0000 1 3.61948E-10 kpt; spin; max resid(k); each band: 3.62E-10 0.0000 0.0000 0.0000 2 7.91524E-10 kpt; spin; max resid(k); each band: 7.92E-10 reduced coordinates (array xred) for 1 atoms 0.000000000000 0.000000000000 0.000000000000 rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.000000000000 10.000000000000 10.000000000000 bohr = 5.291772108000 5.291772108000 5.291772108000 angstroms Fermi (or HOMO) energy (hartree) = -0.26800 Average Vxc (hartree)= -0.06796 Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.26800 Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.11088 ,Min el dens= 1.7899E-06 el/bohr^3 at reduced coord. 0.4889 0.4889 0.4889 , next min= 1.7899E-06 el/bohr^3 at reduced coord. 0.5111 0.4889 0.4889 ,Max el dens= 1.8233E-01 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000 , next max= 1.6360E-01 el/bohr^3 at reduced coord. 0.0000 0.0000 0.9778 ,Min spin pol zeta= 1.0000E+00 at reduced coord. 0.0000 0.0000 0.0000 , next min= 1.0000E+00 at reduced coord. 0.0222 0.0000 0.0000 ,Max spin pol zeta= 1.0000E+00 at reduced coord. 0.9778 0.9778 0.9778 , next max= 1.0000E+00 at reduced coord. 0.9556 0.9778 0.9778 -------------------------------------------------------------------------------- Components of total free energy (in Hartree) : Kinetic energy = 4.33215741022416E-01 Hartree energy = 1.53669671289806E-01 XC energy = -2.68971570284784E-01 Ewald energy = -1.41864873974033E-01 PspCore energy = -4.80358038179721E-06 Loc. psp. energy= -6.53780026739105E-01 NL psp energy= 0.00000000000000E+00 >>>>>>>>> Etotal= -4.77735862266082E-01 Other information on the energy : Total energy(eV)= -1.29998542375614E+01 ; Band energy (Ha)= -2.6799866724E-01 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.15516610E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.15516610E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.15516610E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -3.3986E-01 GPa] - sigma(1 1)= 3.39861557E-01 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 3.39861557E-01 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 3.39861557E-01 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 41 ================================================================== Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000 R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000 R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000 Unit cell volume ucvol= 1.0000000E+03 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= 48 48 48 ecut(hartree)= 25.000 => boxcut(ratio)= 2.13258 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is /home/gonze/ABINIT/ABINITv5.2.0/abinit-release--gonze2--5.2.0/tests/Psps_for_tests/01h.pspgth - pspatm: opening atomic psp file /home/gonze/ABINIT/ABINITv5.2.0/abinit-release--gonze2--5.2.0/tests/Psps_for_tests/01h.pspgth Goedecker-Teter-Hutter Wed May 8 14:27:44 EDT 1996 1.00000 1.00000 960508 znucl, zion, pspdat 2 1 0 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well rloc= 0.2000000 cc1= -4.0663326; cc2= 0.6778322; cc3= 0.0000000; cc4= 0.0000000 rrs= 0.0000000; h1s= 0.0000000; h2s= 0.0000000 rrp= 0.0000000; h1p= 0.0000000 - Local part computed in reciprocal space. pspatm : COMMENT - the projectors are not normalized, so that the KB energies are not consistent with definition in PRB44, 8503 (1991). However, this does not influence the results obtained hereafter. pspatm: epsatm= -0.00480358 --- l ekb(1:nproj) --> pspatm: atomic psp has been read and splines computed -1.92143215E-02 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- P newkpt: treating 1 bands with npw= 3016 for ikpt= 1 setup2: Arith. and geom. avg. npw (full set) are 6031.000 6031.000 ================================================================================ BROYDEN STEP NUMBER 0 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.1289335638525 -1.129E+00 2.019E-05 3.855E+01 1.170E-02 1.170E-02 ETOT 2 -1.1315363591200 -2.603E-03 2.591E-09 7.434E+00 8.440E-03 2.014E-02 ETOT 3 -1.1319065649089 -3.702E-04 2.296E-06 1.346E+00 4.820E-03 2.496E-02 ETOT 4 -1.1319187764128 -1.221E-05 3.665E-09 3.780E-01 3.931E-04 2.457E-02 ETOT 5 -1.1319234136189 -4.637E-06 4.455E-09 1.424E-03 5.491E-04 2.402E-02 ETOT 6 -1.1319234305722 -1.695E-08 1.852E-11 1.238E-04 2.934E-05 2.405E-02 ETOT 7 -1.1319234309536 -3.814E-10 1.817E-13 4.976E-06 2.877E-06 2.405E-02 At SCF step 7, forces are converged : for the second time, max diff in force= 2.877E-06 < toldff= 5.000E-05 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.78481772E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.52796633E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.52796633E-05 sigma(2 1)= 0.00000000E+00 Cartesian coordinates (bohr) -7.00000000000000E-01 0.00000000000000E+00 0.00000000000000E+00 7.00000000000000E-01 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (hart/bohr); max,rms= 2.40456E-02 1.38827E-02 (free atoms) -2.40456034300722E-02 0.00000000000000E+00 0.00000000000000E+00 2.40456034300722E-02 0.00000000000000E+00 0.00000000000000E+00 At the end of Broyden step 0, total energy= -1.13192343095355E+00 Ha. BROYDEN STEP NUMBER 1 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.1326279178831 -1.133E+00 2.661E-10 9.669E-02 1.895E-02 5.094E-03 ETOT 2 -1.1326344458491 -6.528E-06 1.774E-12 4.366E-03 4.279E-04 5.522E-03 ETOT 3 -1.1326344953245 -4.948E-08 1.726E-11 3.971E-04 3.426E-04 5.865E-03 ETOT 4 -1.1326345003429 -5.018E-09 3.542E-12 3.518E-06 1.556E-04 6.020E-03 ETOT 5 -1.1326345003613 -1.838E-11 2.090E-14 1.032E-07 5.979E-06 6.014E-03 ETOT 6 -1.1326345003618 -5.014E-13 6.901E-16 7.643E-11 9.980E-07 6.013E-03 At SCF step 6, forces are converged : for the second time, max diff in force= 9.980E-07 < toldff= 5.000E-05 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 6.78614861E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.51508309E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.51508309E-05 sigma(2 1)= 0.00000000E+00 Cartesian coordinates (bohr) -7.24045603430072E-01 0.00000000000000E+00 0.00000000000000E+00 7.24045603430072E-01 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (hart/bohr); max,rms= 6.01338E-03 3.47182E-03 (free atoms) -6.01337678658368E-03 0.00000000000000E+00 0.00000000000000E+00 6.01337678658368E-03 0.00000000000000E+00 0.00000000000000E+00 At the end of Broyden step 1, total energy= -1.13263450036180E+00 Ha. BROYDEN STEP NUMBER 2 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.1326870533641 -1.133E+00 3.117E-11 1.313E-02 6.358E-03 3.450E-04 ETOT 2 -1.1326879086882 -8.553E-07 3.494E-13 2.242E-04 1.877E-04 1.574E-04 ETOT 3 -1.1326879339766 -2.529E-08 1.523E-10 4.858E-04 2.809E-05 1.855E-04 ETOT 4 -1.1326879402383 -6.262E-09 4.158E-12 1.368E-05 1.494E-04 3.602E-05 ETOT 5 -1.1326879404072 -1.689E-10 1.123E-13 5.165E-07 2.676E-05 9.263E-06 ETOT 6 -1.1326879404098 -2.566E-12 3.303E-15 5.637E-09 2.373E-06 1.164E-05 At SCF step 6, forces are converged : for the second time, max diff in force= 2.373E-06 < toldff= 5.000E-05 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.54731100E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.51059925E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.51059925E-05 sigma(2 1)= 0.00000000E+00 Cartesian coordinates (bohr) -7.33042948139648E-01 0.00000000000000E+00 0.00000000000000E+00 7.33042948139648E-01 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (hart/bohr); max,rms= 1.16357E-05 6.71785E-06 (free atoms) 1.16356565541391E-05 0.00000000000000E+00 0.00000000000000E+00 -1.16356565541391E-05 0.00000000000000E+00 0.00000000000000E+00 At the end of Broyden step 2, total energy= -1.13268794040978E+00 Ha. At Broyd/MD step 2, gradients are converged : max grad (force/stress) = 1.1636E-05 < tolmxf= 5.0000E-04 ha/bohr (free atoms) ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 3.3026E-15; max= 3.3026E-15 0.0000 0.0000 0.0000 1 3.30258E-15 kpt; spin; max resid(k); each band: 3.30E-15 reduced coordinates (array xred) for 2 atoms -0.073304294814 0.000000000000 0.000000000000 0.073304294814 0.000000000000 0.000000000000 rms dE/dt= 6.7178E-05; max dE/dt= 1.1636E-04; dE/dt below (all hartree) 1 -0.000116356566 0.000000000000 0.000000000000 2 0.000116356566 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 -0.38790962269315 0.00000000000000 0.00000000000000 2 0.38790962269315 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 0.00001163565655 0.00000000000000 0.00000000000000 2 -0.00001163565655 0.00000000000000 0.00000000000000 frms,max,avg= 6.7178494E-06 1.1635657E-05 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 0.00059832947818 0.00000000000000 0.00000000000000 2 -0.00059832947818 0.00000000000000 0.00000000000000 frms,max,avg= 3.4544569E-04 5.9832948E-04 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.000000000000 10.000000000000 10.000000000000 bohr = 5.291772108000 5.291772108000 5.291772108000 angstroms Fermi (or HOMO) energy (hartree) = -0.36531 Average Vxc (hartree)= -0.07431 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.36531 ,Min el dens= 7.8999E-07 el/bohr^3 at reduced coord. 0.4375 0.4375 0.4375 , next min= 7.8999E-07 el/bohr^3 at reduced coord. 0.5625 0.4375 0.4375 ,Max el dens= 2.9776E-01 el/bohr^3 at reduced coord. 0.9375 0.0000 0.0000 , next max= 2.9776E-01 el/bohr^3 at reduced coord. 0.0625 0.0000 0.0000 -------------------------------------------------------------------------------- Components of total free energy (in Hartree) : Kinetic energy = 1.03921373125182E+00 Hartree energy = 7.15648858293681E-01 XC energy = -6.35222049179249E-01 Ewald energy = 1.19274726422887E-01 PspCore energy = -1.92143215271889E-05 Loc. psp. energy= -2.37158399287739E+00 NL psp energy= 0.00000000000000E+00 >>>>>>>>> Etotal= -1.13268794040978E+00 Other information on the energy : Total energy(eV)= -3.08220070650036E+01 ; Band energy (Ha)= -7.3061952359E-01 -------------------------------------------------------------------------------- rms coord change= 1.9077E-03 atom, delta coord (reduced): 1 -0.003304294814 0.000000000000 0.000000000000 2 0.003304294814 0.000000000000 0.000000000000 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.54731100E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.51059925E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.51059925E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -4.4803E-01 GPa] - sigma(1 1)= 4.55234553E-01 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 4.44433586E-01 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 4.44433586E-01 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 42 ================================================================== Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000 R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000 R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000 Unit cell volume ucvol= 1.0000000E+03 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= 48 48 48 ecut(hartree)= 25.000 => boxcut(ratio)= 2.13258 -4.80358038E-03 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- P newkpt: treating 1 bands with npw= 3016 for ikpt= 1 P newkpt: treating 1 bands with npw= 3016 for ikpt= 1 setup2: Arith. and geom. avg. npw (full set) are 6031.000 6031.000 ================================================================================ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -0.47865123378138 -4.787E-01 9.027E-05 2.504E+01 0.000E+00 0.000E+00 ETOT 2 -0.47890233304180 -2.511E-04 8.136E-12 6.964E+00 0.000E+00 0.000E+00 ETOT 3 -0.47899842496451 -9.609E-05 1.177E-07 1.798E-02 0.000E+00 0.000E+00 ETOT 4 -0.47899897263714 -5.477E-07 1.660E-09 3.975E-03 0.000E+00 0.000E+00 ETOT 5 -0.47899908005306 -1.074E-07 9.438E-10 5.921E-04 0.000E+00 0.000E+00 At SCF step 5, etot is converged : for the second time, diff in etot= 1.074E-07 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.02446389E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.02446389E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.02446389E-05 sigma(2 1)= 0.00000000E+00 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 6.8284E-10; max= 9.4380E-10 0.0000 0.0000 0.0000 1 4.21884E-10 kpt; spin; max resid(k); each band: 4.22E-10 0.0000 0.0000 0.0000 2 9.43804E-10 kpt; spin; max resid(k); each band: 9.44E-10 reduced coordinates (array xred) for 1 atoms 0.000000000000 0.000000000000 0.000000000000 rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.000000000000 10.000000000000 10.000000000000 bohr = 5.291772108000 5.291772108000 5.291772108000 angstroms Fermi (or HOMO) energy (hartree) = -0.26864 Average Vxc (hartree)= -0.06779 Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.26864 Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.11085 ,Min el dens= 3.1448E-06 el/bohr^3 at reduced coord. 0.5000 0.4583 0.4583 , next min= 3.1448E-06 el/bohr^3 at reduced coord. 0.4583 0.5000 0.4583 ,Max el dens= 1.9343E-01 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000 , next max= 1.7360E-01 el/bohr^3 at reduced coord. 0.0000 0.0000 0.9792 ,Min spin pol zeta= 1.0000E+00 at reduced coord. 0.0000 0.0000 0.0000 , next min= 1.0000E+00 at reduced coord. 0.0208 0.0000 0.0000 ,Max spin pol zeta= 1.0000E+00 at reduced coord. 0.9792 0.9792 0.9792 , next max= 1.0000E+00 at reduced coord. 0.9583 0.9792 0.9792 -------------------------------------------------------------------------------- Components of total free energy (in Hartree) : Kinetic energy = 4.37879443697879E-01 Hartree energy = 1.54584859619960E-01 XC energy = -2.69880042905211E-01 Ewald energy = -1.41864873974033E-01 PspCore energy = -4.80358038179721E-06 Loc. psp. energy= -6.59713662911274E-01 NL psp energy= 0.00000000000000E+00 >>>>>>>>> Etotal= -4.78999080053060E-01 Other information on the energy : Total energy(eV)= -1.30342281424701E+01 ; Band energy (Ha)= -2.6864489972E-01 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.02446389E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.02446389E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.02446389E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -3.0141E-01 GPa] - sigma(1 1)= 3.01407643E-01 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 3.01407643E-01 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 3.01407643E-01 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 51 ================================================================== Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000 R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000 R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000 Unit cell volume ucvol= 1.0000000E+03 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= 50 50 50 ecut(hartree)= 30.000 => boxcut(ratio)= 2.02789 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is /home/gonze/ABINIT/ABINITv5.2.0/abinit-release--gonze2--5.2.0/tests/Psps_for_tests/01h.pspgth - pspatm: opening atomic psp file /home/gonze/ABINIT/ABINITv5.2.0/abinit-release--gonze2--5.2.0/tests/Psps_for_tests/01h.pspgth Goedecker-Teter-Hutter Wed May 8 14:27:44 EDT 1996 1.00000 1.00000 960508 znucl, zion, pspdat 2 1 0 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well rloc= 0.2000000 cc1= -4.0663326; cc2= 0.6778322; cc3= 0.0000000; cc4= 0.0000000 rrs= 0.0000000; h1s= 0.0000000; h2s= 0.0000000 rrp= 0.0000000; h1p= 0.0000000 - Local part computed in reciprocal space. pspatm : COMMENT - the projectors are not normalized, so that the KB energies are not consistent with definition in PRB44, 8503 (1991). However, this does not influence the results obtained hereafter. pspatm: epsatm= -0.00480358 --- l ekb(1:nproj) --> pspatm: atomic psp has been read and splines computed -1.92143215E-02 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- P newkpt: treating 1 bands with npw= 3905 for ikpt= 1 setup2: Arith. and geom. avg. npw (full set) are 7809.000 7809.000 ================================================================================ BROYDEN STEP NUMBER 0 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.1310225909831 -1.131E+00 2.635E-05 4.397E+01 8.829E-03 8.829E-03 ETOT 2 -1.1336621871166 -2.640E-03 1.337E-09 8.458E+00 8.512E-03 1.734E-02 ETOT 3 -1.1340387576212 -3.766E-04 2.433E-06 1.513E+00 4.938E-03 2.228E-02 ETOT 4 -1.1340510260921 -1.227E-05 4.119E-09 4.251E-01 3.923E-04 2.189E-02 ETOT 5 -1.1340556820782 -4.656E-06 5.122E-09 1.656E-03 5.518E-04 2.133E-02 ETOT 6 -1.1340556990173 -1.694E-08 2.122E-11 1.443E-04 2.964E-05 2.136E-02 ETOT 7 -1.1340556994073 -3.900E-10 2.164E-13 5.701E-06 2.871E-06 2.136E-02 At SCF step 7, forces are converged : for the second time, max diff in force= 2.871E-06 < toldff= 5.000E-05 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.73261218E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.25340563E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.25340563E-05 sigma(2 1)= 0.00000000E+00 Cartesian coordinates (bohr) -7.00000000000000E-01 0.00000000000000E+00 0.00000000000000E+00 7.00000000000000E-01 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (hart/bohr); max,rms= 2.13616E-02 1.23331E-02 (free atoms) -2.13616237403262E-02 0.00000000000000E+00 0.00000000000000E+00 2.13616237403262E-02 0.00000000000000E+00 0.00000000000000E+00 At the end of Broyden step 0, total energy= -1.13405569940731E+00 Ha. BROYDEN STEP NUMBER 1 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.1346198495226 -1.135E+00 2.255E-10 9.117E-02 1.654E-02 4.819E-03 ETOT 2 -1.1346252166027 -5.367E-06 1.771E-12 4.184E-03 4.148E-04 5.233E-03 ETOT 3 -1.1346252568226 -4.022E-08 1.546E-11 3.774E-04 3.208E-04 5.554E-03 ETOT 4 -1.1346252608825 -4.060E-09 3.080E-12 3.346E-06 1.454E-04 5.700E-03 ETOT 5 -1.1346252608974 -1.488E-11 2.013E-14 9.672E-08 5.340E-06 5.694E-03 ETOT 6 -1.1346252608978 -4.701E-13 6.902E-16 7.171E-11 8.932E-07 5.693E-03 At SCF step 6, forces are converged : for the second time, max diff in force= 8.932E-07 < toldff= 5.000E-05 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 4.70879182E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.24983848E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.24983848E-05 sigma(2 1)= 0.00000000E+00 Cartesian coordinates (bohr) -7.21361623740326E-01 0.00000000000000E+00 0.00000000000000E+00 7.21361623740326E-01 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (hart/bohr); max,rms= 5.69330E-03 3.28703E-03 (free atoms) -5.69330236783852E-03 0.00000000000000E+00 0.00000000000000E+00 5.69330236783852E-03 0.00000000000000E+00 0.00000000000000E+00 At the end of Broyden step 1, total energy= -1.13462526089782E+00 Ha. BROYDEN STEP NUMBER 2 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.1346730603801 -1.135E+00 3.203E-11 1.483E-02 6.064E-03 3.707E-04 ETOT 2 -1.1346738884152 -8.280E-07 4.105E-13 2.545E-04 2.093E-04 1.614E-04 ETOT 3 -1.1346739127453 -2.433E-08 1.600E-10 5.643E-04 3.114E-05 1.925E-04 ETOT 4 -1.1346739187897 -6.044E-09 4.335E-12 1.540E-05 1.548E-04 3.777E-05 ETOT 5 -1.1346739189520 -1.623E-10 1.227E-13 5.930E-07 2.772E-05 1.005E-05 ETOT 6 -1.1346739189544 -2.399E-12 3.952E-15 6.261E-09 2.375E-06 1.242E-05 At SCF step 6, forces are converged : for the second time, max diff in force= 2.375E-06 < toldff= 5.000E-05 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.31461724E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.24910763E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.24910763E-05 sigma(2 1)= 0.00000000E+00 Cartesian coordinates (bohr) -7.30015895962862E-01 0.00000000000000E+00 0.00000000000000E+00 7.30015895962862E-01 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (hart/bohr); max,rms= 1.24219E-05 7.17177E-06 (free atoms) 1.24218780299511E-05 0.00000000000000E+00 0.00000000000000E+00 -1.24218780299511E-05 0.00000000000000E+00 0.00000000000000E+00 At the end of Broyden step 2, total energy= -1.13467391895438E+00 Ha. At Broyd/MD step 2, gradients are converged : max grad (force/stress) = 1.2422E-05 < tolmxf= 5.0000E-04 ha/bohr (free atoms) ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 3.9515E-15; max= 3.9515E-15 0.0000 0.0000 0.0000 1 3.95153E-15 kpt; spin; max resid(k); each band: 3.95E-15 reduced coordinates (array xred) for 2 atoms -0.073001589596 0.000000000000 0.000000000000 0.073001589596 0.000000000000 0.000000000000 rms dE/dt= 7.1718E-05; max dE/dt= 1.2422E-04; dE/dt below (all hartree) 1 -0.000124218780 0.000000000000 0.000000000000 2 0.000124218780 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 -0.38630777566529 0.00000000000000 0.00000000000000 2 0.38630777566529 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 0.00001242187803 0.00000000000000 0.00000000000000 2 -0.00001242187803 0.00000000000000 0.00000000000000 frms,max,avg= 7.1717746E-06 1.2421878E-05 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 0.00063875860938 0.00000000000000 0.00000000000000 2 -0.00063875860938 0.00000000000000 0.00000000000000 frms,max,avg= 3.6878746E-04 6.3875861E-04 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.000000000000 10.000000000000 10.000000000000 bohr = 5.291772108000 5.291772108000 5.291772108000 angstroms Fermi (or HOMO) energy (hartree) = -0.36626 Average Vxc (hartree)= -0.07410 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.36626 ,Min el dens= 5.8580E-07 el/bohr^3 at reduced coord. 0.5000 0.5000 0.5000 , next min= 6.7016E-07 el/bohr^3 at reduced coord. 0.4800 0.5000 0.5000 ,Max el dens= 3.0988E-01 el/bohr^3 at reduced coord. 0.9400 0.0000 0.0000 , next max= 3.0988E-01 el/bohr^3 at reduced coord. 0.0600 0.0000 0.0000 -------------------------------------------------------------------------------- Components of total free energy (in Hartree) : Kinetic energy = 1.04735608261543E+00 Hartree energy = 7.19055808887058E-01 XC energy = -6.36898812915267E-01 Ewald energy = 1.22063568236124E-01 PspCore energy = -1.92143215271889E-05 Loc. psp. energy= -2.38623135145621E+00 NL psp energy= 0.00000000000000E+00 >>>>>>>>> Etotal= -1.13467391895438E+00 Other information on the energy : Total energy(eV)= -3.08760482907896E+01 ; Band energy (Ha)= -7.3251887915E-01 -------------------------------------------------------------------------------- rms coord change= 1.7330E-03 atom, delta coord (reduced): 1 -0.003001589596 0.000000000000 0.000000000000 2 0.003001589596 0.000000000000 0.000000000000 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.31461724E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.24910763E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.24910763E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -3.7392E-01 GPa] - sigma(1 1)= 3.86773694E-01 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 3.67500104E-01 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 3.67500104E-01 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 52 ================================================================== Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000 R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000 R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000 Unit cell volume ucvol= 1.0000000E+03 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= 50 50 50 ecut(hartree)= 30.000 => boxcut(ratio)= 2.02789 -4.80358038E-03 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- P newkpt: treating 1 bands with npw= 3905 for ikpt= 1 P newkpt: treating 1 bands with npw= 3905 for ikpt= 1 setup2: Arith. and geom. avg. npw (full set) are 7809.000 7809.000 ================================================================================ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -0.47937427784715 -4.794E-01 9.362E-05 2.826E+01 0.000E+00 0.000E+00 ETOT 2 -0.47962947801306 -2.552E-04 9.808E-12 7.875E+00 0.000E+00 0.000E+00 ETOT 3 -0.47972653738862 -9.706E-05 1.363E-07 2.132E-02 0.000E+00 0.000E+00 ETOT 4 -0.47972710338951 -5.660E-07 1.927E-09 4.691E-03 0.000E+00 0.000E+00 ETOT 5 -0.47972721436295 -1.110E-07 1.085E-09 6.740E-04 0.000E+00 0.000E+00 At SCF step 5, etot is converged : for the second time, diff in etot= 1.110E-07 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 9.40729601E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 9.40729601E-06 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 9.40729601E-06 sigma(2 1)= 0.00000000E+00 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 7.8158E-10; max= 1.0847E-09 0.0000 0.0000 0.0000 1 4.78497E-10 kpt; spin; max resid(k); each band: 4.78E-10 0.0000 0.0000 0.0000 2 1.08467E-09 kpt; spin; max resid(k); each band: 1.08E-09 reduced coordinates (array xred) for 1 atoms 0.000000000000 0.000000000000 0.000000000000 rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.000000000000 10.000000000000 10.000000000000 bohr = 5.291772108000 5.291772108000 5.291772108000 angstroms Fermi (or HOMO) energy (hartree) = -0.26902 Average Vxc (hartree)= -0.06769 Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.26902 Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.11084 ,Min el dens= 3.1057E-06 el/bohr^3 at reduced coord. 0.5000 0.5000 0.4400 , next min= 3.1057E-06 el/bohr^3 at reduced coord. 0.5000 0.4400 0.5000 ,Max el dens= 2.0126E-01 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000 , next max= 1.8037E-01 el/bohr^3 at reduced coord. 0.0000 0.0000 0.9800 ,Min spin pol zeta= 1.0000E+00 at reduced coord. 0.0000 0.0000 0.0000 , next min= 1.0000E+00 at reduced coord. 0.0200 0.0000 0.0000 ,Max spin pol zeta= 1.0000E+00 at reduced coord. 0.9800 0.9800 0.9800 , next max= 1.0000E+00 at reduced coord. 0.9600 0.9800 0.9800 -------------------------------------------------------------------------------- Components of total free energy (in Hartree) : Kinetic energy = 4.40613101896621E-01 Hartree energy = 1.55107453902979E-01 XC energy = -2.70398388719861E-01 Ewald energy = -1.41864873974033E-01 PspCore energy = -4.80358038179721E-06 Loc. psp. energy= -6.63179703888269E-01 NL psp energy= 0.00000000000000E+00 >>>>>>>>> Etotal= -4.79727214362945E-01 Other information on the energy : Total energy(eV)= -1.30540416851440E+01 ; Band energy (Ha)= -2.6901999990E-01 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 9.40729601E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 9.40729601E-06 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 9.40729601E-06 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -2.7677E-01 GPa] - sigma(1 1)= 2.76772168E-01 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 2.76772168E-01 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 2.76772168E-01 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 61 ================================================================== Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000 R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000 R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000 Unit cell volume ucvol= 1.0000000E+03 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= 54 54 54 ecut(hartree)= 35.000 => boxcut(ratio)= 2.02766 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is /home/gonze/ABINIT/ABINITv5.2.0/abinit-release--gonze2--5.2.0/tests/Psps_for_tests/01h.pspgth - pspatm: opening atomic psp file /home/gonze/ABINIT/ABINITv5.2.0/abinit-release--gonze2--5.2.0/tests/Psps_for_tests/01h.pspgth Goedecker-Teter-Hutter Wed May 8 14:27:44 EDT 1996 1.00000 1.00000 960508 znucl, zion, pspdat 2 1 0 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well rloc= 0.2000000 cc1= -4.0663326; cc2= 0.6778322; cc3= 0.0000000; cc4= 0.0000000 rrs= 0.0000000; h1s= 0.0000000; h2s= 0.0000000 rrp= 0.0000000; h1p= 0.0000000 - Local part computed in reciprocal space. pspatm : COMMENT - the projectors are not normalized, so that the KB energies are not consistent with definition in PRB44, 8503 (1991). However, this does not influence the results obtained hereafter. pspatm: epsatm= -0.00480358 --- l ekb(1:nproj) --> pspatm: atomic psp has been read and splines computed -1.92143215E-02 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- P newkpt: treating 1 bands with npw= 4922 for ikpt= 1 setup2: Arith. and geom. avg. npw (full set) are 9843.000 9843.000 ================================================================================ BROYDEN STEP NUMBER 0 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.1323049688947 -1.132E+00 7.153E-05 5.563E+01 7.759E-03 7.759E-03 ETOT 2 -1.1349828757376 -2.678E-03 5.919E-09 1.072E+01 8.790E-03 1.655E-02 ETOT 3 -1.1353618964802 -3.790E-04 2.502E-06 1.940E+00 4.934E-03 2.148E-02 ETOT 4 -1.1353742548007 -1.236E-05 4.463E-09 5.450E-01 3.823E-04 2.110E-02 ETOT 5 -1.1353789547752 -4.700E-06 5.687E-09 2.092E-03 5.503E-04 2.055E-02 ETOT 6 -1.1353789723597 -1.758E-08 2.419E-11 1.812E-04 3.050E-05 2.058E-02 ETOT 7 -1.1353789727498 -3.901E-10 2.382E-13 7.293E-06 2.867E-06 2.058E-02 At SCF step 7, forces are converged : for the second time, max diff in force= 2.867E-06 < toldff= 5.000E-05 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.71306991E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.06328035E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.06328035E-05 sigma(2 1)= 0.00000000E+00 Cartesian coordinates (bohr) -7.00000000000000E-01 0.00000000000000E+00 0.00000000000000E+00 7.00000000000000E-01 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (hart/bohr); max,rms= 2.05777E-02 1.18805E-02 (free atoms) -2.05776557876737E-02 0.00000000000000E+00 0.00000000000000E+00 2.05776557876737E-02 0.00000000000000E+00 0.00000000000000E+00 At the end of Broyden step 0, total energy= -1.13537897274980E+00 Ha. BROYDEN STEP NUMBER 1 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.1359094105233 -1.136E+00 2.398E-10 1.085E-01 1.579E-02 4.784E-03 ETOT 2 -1.1359145256231 -5.115E-06 1.935E-12 4.965E-03 5.222E-04 5.307E-03 ETOT 3 -1.1359145654931 -3.987E-08 1.527E-11 4.467E-04 3.464E-04 5.653E-03 ETOT 4 -1.1359145694923 -3.999E-09 2.876E-12 3.828E-06 1.556E-04 5.809E-03 ETOT 5 -1.1359145695071 -1.477E-11 2.009E-14 1.139E-07 5.531E-06 5.803E-03 ETOT 6 -1.1359145695075 -4.565E-13 7.344E-16 8.530E-11 9.252E-07 5.802E-03 At SCF step 6, forces are converged : for the second time, max diff in force= 9.252E-07 < toldff= 5.000E-05 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.99800952E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.06823420E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.06823420E-05 sigma(2 1)= 0.00000000E+00 Cartesian coordinates (bohr) -7.20577655787674E-01 0.00000000000000E+00 0.00000000000000E+00 7.20577655787674E-01 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (hart/bohr); max,rms= 5.80220E-03 3.34990E-03 (free atoms) -5.80220052669798E-03 0.00000000000000E+00 0.00000000000000E+00 5.80220052669798E-03 0.00000000000000E+00 0.00000000000000E+00 At the end of Broyden step 1, total energy= -1.13591456950752E+00 Ha. BROYDEN STEP NUMBER 2 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.1359650542282 -1.136E+00 4.024E-11 2.043E-02 6.254E-03 4.517E-04 ETOT 2 -1.1359659691709 -9.149E-07 5.184E-13 3.517E-04 2.715E-04 1.802E-04 ETOT 3 -1.1359659954385 -2.627E-08 1.857E-10 7.713E-04 3.980E-05 2.200E-04 ETOT 4 -1.1359660024006 -6.962E-09 4.701E-12 2.119E-05 1.757E-04 4.431E-05 ETOT 5 -1.1359660025866 -1.861E-10 1.451E-13 7.886E-07 3.143E-05 1.287E-05 ETOT 6 -1.1359660025895 -2.822E-12 4.835E-15 8.829E-09 2.561E-06 1.543E-05 At SCF step 6, forces are converged : for the second time, max diff in force= 2.561E-06 < toldff= 5.000E-05 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.27066808E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.07117957E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.07117957E-05 sigma(2 1)= 0.00000000E+00 Cartesian coordinates (bohr) -7.29559305100249E-01 0.00000000000000E+00 0.00000000000000E+00 7.29559305100249E-01 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (hart/bohr); max,rms= 1.54342E-05 8.91093E-06 (free atoms) 1.54341834286798E-05 0.00000000000000E+00 0.00000000000000E+00 -1.54341834286798E-05 0.00000000000000E+00 0.00000000000000E+00 At the end of Broyden step 2, total energy= -1.13596600258945E+00 Ha. At Broyd/MD step 2, gradients are converged : max grad (force/stress) = 1.5434E-05 < tolmxf= 5.0000E-04 ha/bohr (free atoms) ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 4.8351E-15; max= 4.8351E-15 0.0000 0.0000 0.0000 1 4.83512E-15 kpt; spin; max resid(k); each band: 4.84E-15 reduced coordinates (array xred) for 2 atoms -0.072955930510 0.000000000000 0.000000000000 0.072955930510 0.000000000000 0.000000000000 rms dE/dt= 8.9109E-05; max dE/dt= 1.5434E-04; dE/dt below (all hartree) 1 -0.000154341834 0.000000000000 0.000000000000 2 0.000154341834 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 -0.38606615818614 0.00000000000000 0.00000000000000 2 0.38606615818614 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 0.00001543418343 0.00000000000000 0.00000000000000 2 -0.00001543418343 0.00000000000000 0.00000000000000 frms,max,avg= 8.9109300E-06 1.5434183E-05 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 0.00079365757094 0.00000000000000 0.00000000000000 2 -0.00079365757094 0.00000000000000 0.00000000000000 frms,max,avg= 4.5821841E-04 7.9365757E-04 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.000000000000 10.000000000000 10.000000000000 bohr = 5.291772108000 5.291772108000 5.291772108000 angstroms Fermi (or HOMO) energy (hartree) = -0.36663 Average Vxc (hartree)= -0.07403 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.36663 ,Min el dens= 5.9035E-07 el/bohr^3 at reduced coord. 0.5000 0.5000 0.5000 , next min= 6.9823E-07 el/bohr^3 at reduced coord. 0.5000 0.5000 0.4815 ,Max el dens= 3.1580E-01 el/bohr^3 at reduced coord. 0.9444 0.0000 0.0000 , next max= 3.1580E-01 el/bohr^3 at reduced coord. 0.0556 0.0000 0.0000 -------------------------------------------------------------------------------- Components of total free energy (in Hartree) : Kinetic energy = 1.05129948613579E+00 Hartree energy = 7.20230720943191E-01 XC energy = -6.37516298561116E-01 Ewald energy = 1.22486281183335E-01 PspCore energy = -1.92143215271889E-05 Loc. psp. energy= -2.39244697796912E+00 NL psp energy= 0.00000000000000E+00 >>>>>>>>> Etotal= -1.13596600258945E+00 Other information on the energy : Total energy(eV)= -3.09112076753896E+01 ; Band energy (Ha)= -7.3325459087E-01 -------------------------------------------------------------------------------- rms coord change= 1.7066E-03 atom, delta coord (reduced): 1 -0.002955930510 0.000000000000 0.000000000000 2 0.002955930510 0.000000000000 0.000000000000 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.27066808E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.07117957E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.07117957E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -3.3472E-01 GPa] - sigma(1 1)= 3.73843408E-01 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 3.15151870E-01 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 3.15151870E-01 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 62 ================================================================== Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000 R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000 R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000 Unit cell volume ucvol= 1.0000000E+03 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= 54 54 54 ecut(hartree)= 35.000 => boxcut(ratio)= 2.02766 -4.80358038E-03 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- P newkpt: treating 1 bands with npw= 4922 for ikpt= 1 P newkpt: treating 1 bands with npw= 4922 for ikpt= 1 setup2: Arith. and geom. avg. npw (full set) are 9843.000 9843.000 ================================================================================ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -0.47985466280549 -4.799E-01 1.515E-04 3.574E+01 0.000E+00 0.000E+00 ETOT 2 -0.48012164107067 -2.670E-04 1.316E-11 9.881E+00 0.000E+00 0.000E+00 ETOT 3 -0.48021944194594 -9.780E-05 1.539E-07 2.781E-02 0.000E+00 0.000E+00 ETOT 4 -0.48022004375771 -6.018E-07 1.843E-09 6.426E-03 0.000E+00 0.000E+00 ETOT 5 -0.48022016194567 -1.182E-07 1.071E-09 1.157E-03 0.000E+00 0.000E+00 At SCF step 5, etot is converged : for the second time, diff in etot= 1.182E-07 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 8.77819447E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 8.77819447E-06 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 8.77819447E-06 sigma(2 1)= 0.00000000E+00 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 8.0880E-10; max= 1.0709E-09 0.0000 0.0000 0.0000 1 5.46670E-10 kpt; spin; max resid(k); each band: 5.47E-10 0.0000 0.0000 0.0000 2 1.07093E-09 kpt; spin; max resid(k); each band: 1.07E-09 reduced coordinates (array xred) for 1 atoms 0.000000000000 0.000000000000 0.000000000000 rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.000000000000 10.000000000000 10.000000000000 bohr = 5.291772108000 5.291772108000 5.291772108000 angstroms Fermi (or HOMO) energy (hartree) = -0.26929 Average Vxc (hartree)= -0.06762 Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.26929 Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.11085 ,Min el dens= 3.1097E-06 el/bohr^3 at reduced coord. 0.5000 0.5000 0.4444 , next min= 3.1097E-06 el/bohr^3 at reduced coord. 0.5000 0.4444 0.5000 ,Max el dens= 2.0759E-01 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000 , next max= 1.8744E-01 el/bohr^3 at reduced coord. 0.0000 0.0000 0.9815 ,Min spin pol zeta= 1.0000E+00 at reduced coord. 0.0000 0.0000 0.0000 , next min= 1.0000E+00 at reduced coord. 0.0185 0.0000 0.0000 ,Max spin pol zeta= 1.0000E+00 at reduced coord. 0.9815 0.9815 0.9815 , next max= 1.0000E+00 at reduced coord. 0.9630 0.9815 0.9815 -------------------------------------------------------------------------------- Components of total free energy (in Hartree) : Kinetic energy = 4.42488779245279E-01 Hartree energy = 1.55460197969313E-01 XC energy = -2.70747827413747E-01 Ewald energy = -1.41864873974033E-01 PspCore energy = -4.80358038179721E-06 Loc. psp. energy= -6.65551634192101E-01 NL psp energy= 0.00000000000000E+00 >>>>>>>>> Etotal= -4.80220161945671E-01 Other information on the energy : Total energy(eV)= -1.30674554713559E+01 ; Band energy (Ha)= -2.6928905666E-01 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 8.77819447E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 8.77819447E-06 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 8.77819447E-06 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -2.5826E-01 GPa] - sigma(1 1)= 2.58263364E-01 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 2.58263364E-01 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 2.58263364E-01 sigma(2 1)= 0.00000000E+00 == END DATASET(S) ============================================================== ================================================================================ -outvars: echo values of variables after computation -------- acell 1.0000000000E+01 1.0000000000E+01 1.0000000000E+01 Bohr amu 1.00794000E+00 diemac 1.00000000E+00 diemix 5.00000000E-01 ecut11 1.00000000E+01 Hartree ecut12 1.00000000E+01 Hartree ecut21 1.50000000E+01 Hartree ecut22 1.50000000E+01 Hartree ecut31 2.00000000E+01 Hartree ecut32 2.00000000E+01 Hartree ecut41 2.50000000E+01 Hartree ecut42 2.50000000E+01 Hartree ecut51 3.00000000E+01 Hartree ecut52 3.00000000E+01 Hartree ecut61 3.50000000E+01 Hartree ecut62 3.50000000E+01 Hartree etotal11 -1.1058360629E+00 etotal12 -4.7010531336E-01 etotal21 -1.1218715957E+00 etotal22 -4.7529731217E-01 etotal31 -1.1291943792E+00 etotal32 -4.7773586227E-01 etotal41 -1.1326879404E+00 etotal42 -4.7899908005E-01 etotal51 -1.1346739190E+00 etotal52 -4.7972721436E-01 etotal61 -1.1359660026E+00 etotal62 -4.8022016195E-01 fcart11 1.8438011045E-04 0.0000000000E+00 0.0000000000E+00 -1.8438011045E-04 0.0000000000E+00 0.0000000000E+00 fcart12 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 fcart21 2.5658982302E-04 0.0000000000E+00 0.0000000000E+00 -2.5658982302E-04 0.0000000000E+00 0.0000000000E+00 fcart22 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 fcart31 1.5644494175E-05 0.0000000000E+00 0.0000000000E+00 -1.5644494175E-05 0.0000000000E+00 0.0000000000E+00 fcart32 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 fcart41 1.1635656554E-05 0.0000000000E+00 0.0000000000E+00 -1.1635656554E-05 0.0000000000E+00 0.0000000000E+00 fcart42 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 fcart51 1.2421878030E-05 0.0000000000E+00 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================================================================================ - Total cpu time (s,m,h): 61.5 1.02 0.017 - Total wall clock time (s,m,h): 62.1 1.04 0.017 - For major independent code sections, cpu and wall times (sec), - as well as % of the total time and number of calls - routine cpu % wall % number of calls - (-1=no count) - fourwf(pot) 18.700 30.4 18.644 30.0 1110 - fourdp 10.260 16.7 10.407 16.7 561 - xc:pot/=fourdp 8.630 14.0 8.686 14.0 165 - forces 3.860 6.3 3.858 6.2 141 - invars2 2.310 3.8 2.399 3.9 12 - fourwf(den) 1.270 2.1 1.297 2.1 141 - vtorho(4)-mkrho- 1.170 1.9 1.191 1.9 141 - symrhg(no FFT) 1.080 1.8 1.099 1.8 201 - vtorho (1) 1.030 1.7 1.258 2.0 141 - stress 0.870 1.4 0.859 1.4 24 - setsym 0.670 1.1 0.763 1.2 12 - abinit(2) 0.630 1.0 0.626 1.0 1 - timing timab 0.430 0.7 0.429 0.7 9 - vtorho-kpt loop 0.370 0.6 0.373 0.6 171 - 52 others 1.390 2.3 1.428 2.3 - subtotal 52.670 85.7 53.317 85.8 ================================================================================ Calculation completed. .Delivered 7 WARNINGs and 36 COMMENTs to log file. +Overall time at end (sec) : cpu= 61.5 wall= 62.1