.Version 9.3.3 of ABINIT .(sequential version, prepared for a x86_64_linux_gnu9.3 computer) .Copyright (C) 1998-2024 ABINIT group . ABINIT comes with ABSOLUTELY NO WARRANTY. It is free software, and you are welcome to redistribute it under certain conditions (GNU General Public License, see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt). ABINIT is a project of the Universite Catholique de Louvain, Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt . Please read https://docs.abinit.org/theory/acknowledgments for suggested acknowledgments of the ABINIT effort. For more information, see https://www.abinit.org . .Starting date : Wed 30 Dec 2020. - ( at 19h15 ) - input file -> /home/buildbot/ABINIT/alps_gnu_9.3_serial/trunk_beauty/tests/TestBot_MPI1/tutorial_tbase2_2/tbase2_2.abi - output file -> tbase2_2.abo - root for input files -> tbase2_2i - root for output files -> tbase2_2o 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 = 2 iscf = 7 lmnmax = 3 lnmax = 3 mgfft = 30 mpssoang = 2 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1 occopt = 1 xclevel = 1 - mband = 1 mffmem = 1 mkmem = 1 mpw = 752 nfft = 27000 nkpt = 1 ================================================================================ P This job should need less than 7.911 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 = 7 lmnmax = 3 lnmax = 3 mgfft = 30 mpssoang = 2 mqgrid = 3001 natom = 1 nloc_mem = 1 nspden = 2 nspinor = 1 nsppol = 2 nsym = 48 n1xccc = 0 ntypat = 1 occopt = 2 xclevel = 1 - mband = 1 mffmem = 1 mkmem = 1 mpw = 752 nfft = 27000 nkpt = 1 ================================================================================ P This job should need less than 12.022 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 = 2 iscf = 7 lmnmax = 3 lnmax = 3 mgfft = 36 mpssoang = 2 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1 occopt = 1 xclevel = 1 - mband = 1 mffmem = 1 mkmem = 1 mpw = 1389 nfft = 46656 nkpt = 1 ================================================================================ P This job should need less than 13.331 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 = 7 lmnmax = 3 lnmax = 3 mgfft = 36 mpssoang = 2 mqgrid = 3001 natom = 1 nloc_mem = 1 nspden = 2 nspinor = 1 nsppol = 2 nsym = 48 n1xccc = 0 ntypat = 1 occopt = 2 xclevel = 1 - mband = 1 mffmem = 1 mkmem = 1 mpw = 1389 nfft = 46656 nkpt = 1 ================================================================================ P This job should need less than 20.441 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 = 2 iscf = 7 lmnmax = 3 lnmax = 3 mgfft = 45 mpssoang = 2 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1 occopt = 1 xclevel = 1 - mband = 1 mffmem = 1 mkmem = 1 mpw = 2169 nfft = 91125 nkpt = 1 ================================================================================ P This job should need less than 25.305 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 = 7 lmnmax = 3 lnmax = 3 mgfft = 45 mpssoang = 2 mqgrid = 3001 natom = 1 nloc_mem = 1 nspden = 2 nspinor = 1 nsppol = 2 nsym = 48 n1xccc = 0 ntypat = 1 occopt = 2 xclevel = 1 - mband = 1 mffmem = 1 mkmem = 1 mpw = 2169 nfft = 91125 nkpt = 1 ================================================================================ P This job should need less than 39.200 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 = 2 iscf = 7 lmnmax = 3 lnmax = 3 mgfft = 48 mpssoang = 2 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1 occopt = 1 xclevel = 1 - mband = 1 mffmem = 1 mkmem = 1 mpw = 3016 nfft = 110592 nkpt = 1 ================================================================================ P This job should need less than 30.840 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 = 7 lmnmax = 3 lnmax = 3 mgfft = 48 mpssoang = 2 mqgrid = 3001 natom = 1 nloc_mem = 1 nspden = 2 nspinor = 1 nsppol = 2 nsym = 48 n1xccc = 0 ntypat = 1 occopt = 2 xclevel = 1 - mband = 1 mffmem = 1 mkmem = 1 mpw = 3016 nfft = 110592 nkpt = 1 ================================================================================ P This job should need less than 47.705 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 = 2 iscf = 7 lmnmax = 3 lnmax = 3 mgfft = 50 mpssoang = 2 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1 occopt = 1 xclevel = 1 - mband = 1 mffmem = 1 mkmem = 1 mpw = 3905 nfft = 125000 nkpt = 1 ================================================================================ P This job should need less than 34.903 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 = 7 lmnmax = 3 lnmax = 3 mgfft = 50 mpssoang = 2 mqgrid = 3001 natom = 1 nloc_mem = 1 nspden = 2 nspinor = 1 nsppol = 2 nsym = 48 n1xccc = 0 ntypat = 1 occopt = 2 xclevel = 1 - mband = 1 mffmem = 1 mkmem = 1 mpw = 3905 nfft = 125000 nkpt = 1 ================================================================================ P This job should need less than 53.966 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 = 2 iscf = 7 lmnmax = 3 lnmax = 3 mgfft = 54 mpssoang = 2 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1 occopt = 1 xclevel = 1 - mband = 1 mffmem = 1 mkmem = 1 mpw = 4922 nfft = 157464 nkpt = 1 ================================================================================ P This job should need less than 43.831 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 = 7 lmnmax = 3 lnmax = 3 mgfft = 54 mpssoang = 2 mqgrid = 3001 natom = 1 nloc_mem = 1 nspden = 2 nspinor = 1 nsppol = 2 nsym = 48 n1xccc = 0 ntypat = 1 occopt = 2 xclevel = 1 - mband = 1 mffmem = 1 mkmem = 1 mpw = 4922 nfft = 157464 nkpt = 1 ================================================================================ P This job should need less than 67.847 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. ================================================================================ -------------------------------------------------------------------------------- ------------- Echo of variables that govern the present computation ------------ -------------------------------------------------------------------------------- - - outvars: echo of selected default values - iomode0 = 0 , fftalg0 =312 , wfoptalg0 = 0 - - outvars: echo of global parameters not present in the input file - max_nthreads = 0 - -outvars: echo values of preprocessed input variables -------- acell 1.0000000000E+01 1.0000000000E+01 1.0000000000E+01 Bohr amu 1.00794000E+00 bs_loband11 0 bs_loband12 0 0 bs_loband21 0 bs_loband22 0 0 bs_loband31 0 bs_loband32 0 0 bs_loband41 0 bs_loband42 0 0 bs_loband51 0 bs_loband52 0 0 bs_loband61 0 bs_loband62 0 0 diemac 2.00000000E+00 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 - fftalg 312 ionmov11 2 ionmov12 0 ionmov21 2 ionmov22 0 ionmov31 2 ionmov32 0 ionmov41 2 ionmov42 0 ionmov51 2 ionmov52 0 ionmov61 2 ionmov62 0 istwfk 2 ixc -1012 jdtset 11 12 21 22 31 32 41 42 51 52 61 62 kptopt 0 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 1 ntime21 10 ntime22 1 ntime31 10 ntime32 1 ntime41 10 ntime42 1 ntime51 10 ntime52 1 ntime61 10 ntime62 1 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 optforces11 1 optforces12 2 optforces21 1 optforces22 2 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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 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-1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1 0 1 0 1 0 0 symrel31 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 symrel32 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 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================================================================================ 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 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 11, } dimensions: {natom: 2, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 752, } cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, } electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 2, optcell: 0, iscf: 7, paral_kgb: 0, } ... 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/buildbot/ABINIT/alps_gnu_9.3_serial/trunk_beauty/tests/Psps_for_tests/Pseudodojo_nc_sr_04_pw_standard_psp8/H.psp8 - pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_serial/trunk_beauty/tests/Psps_for_tests/Pseudodojo_nc_sr_04_pw_standard_psp8/H.psp8 - H ONCVPSP-3.3.0 r_core= 1.00957 0.90680 - 1.00000 1.00000 171101 znucl, zion, pspdat 8 -1012 1 4 300 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well 2.99000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg nproj 2 1 extension_switch 1 pspatm : epsatm= 0.35491505 --- l ekb(1:nproj) --> 0 -1.665338 -0.519510 1 -0.275071 pspatm: atomic psp has been read and splines computed 1.41966018E+00 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 1503.000 1503.000 ================================================================================ === [ionmov= 2] Broyden-Fletcher-Goldfard-Shanno method (forces) ================================================================================ --- Iteration: ( 1/10) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 11, itime: 1, icycle: 1, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {toldff: 5.00E-05, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.1094662760139 -1.109E+00 2.634E-06 1.742E+01 1.649E-03 1.649E-03 ETOT 2 -1.1170451552865 -7.579E-03 1.569E-09 2.639E-01 3.140E-02 2.975E-02 ETOT 3 -1.1171734568401 -1.283E-04 9.871E-07 6.721E-02 3.910E-03 2.584E-02 ETOT 4 -1.1171842840515 -1.083E-05 5.933E-08 6.908E-04 1.127E-03 2.697E-02 ETOT 5 -1.1171843456996 -6.165E-08 2.922E-11 9.525E-06 5.475E-05 2.691E-02 ETOT 6 -1.1171843463486 -6.490E-10 1.734E-12 3.695E-07 1.013E-05 2.690E-02 ETOT 7 -1.1171843463515 -2.881E-12 1.164E-14 2.496E-09 5.222E-07 2.690E-02 At SCF step 7, forces are converged : for the second time, max diff in force= 5.222E-07 < toldff= 5.000E-05 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -3.33743819E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 3.45777722E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 3.45777722E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 11, itime: 1, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 10.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 10.0000000, ] lattice_lengths: [ 10.00000, 10.00000, 10.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0000000E+03 convergence: {deltae: -2.881E-12, res2: 2.496E-09, residm: 1.164E-14, diffor: 5.222E-07, } etotal : -1.11718435E+00 entropy : 0.00000000E+00 fermie : -3.69422546E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -3.33743819E-06, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 3.45777722E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 3.45777722E-05, ] pressure_GPa: -6.4548E-01 xred : - [ -7.0000E-02, 0.0000E+00, 0.0000E+00, H] - [ 7.0000E-02, 0.0000E+00, 0.0000E+00, H] cartesian_forces: # hartree/bohr - [ -2.69014153E-02, -0.00000000E+00, -0.00000000E+00, ] - [ 2.69014153E-02, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 2.69014153E-02, max: 2.69014153E-02, mean: 2.69014153E-02, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.44870519 2 2.00000 1.44870519 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] -7.00000000000000E-01 0.00000000000000E+00 0.00000000000000E+00 7.00000000000000E-01 0.00000000000000E+00 0.00000000000000E+00 Reduced coordinates (xred) -7.00000000000000E-02 0.00000000000000E+00 0.00000000000000E+00 7.00000000000000E-02 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.69014E-02 1.55315E-02 (free atoms) -2.69014153092448E-02 -0.00000000000000E+00 -0.00000000000000E+00 2.69014153092448E-02 -0.00000000000000E+00 -0.00000000000000E+00 Gradient of E wrt nuclear positions in reduced coordinates (gred) 2.69014153092448E-01 0.00000000000000E+00 0.00000000000000E+00 -2.69014153092448E-01 -0.00000000000000E+00 -0.00000000000000E+00 Total energy (etotal) [Ha]= -1.11718434635148E+00 --- Iteration: ( 2/10) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 11, itime: 2, icycle: 1, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {toldff: 5.00E-05, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.1181341125748 -1.118E+00 1.241E-10 2.638E-02 1.762E-02 9.280E-03 ETOT 2 -1.1181407932581 -6.681E-06 1.460E-12 7.012E-04 1.851E-04 9.094E-03 ETOT 3 -1.1181409439805 -1.507E-07 1.295E-09 1.267E-04 1.571E-04 9.252E-03 ETOT 4 -1.1181409608961 -1.692E-08 9.303E-11 2.737E-06 3.907E-05 9.213E-03 ETOT 5 -1.1181409610935 -1.975E-10 1.625E-13 4.362E-08 2.128E-06 9.215E-03 At SCF step 5, forces are converged : for the second time, max diff in force= 2.128E-06 < toldff= 5.000E-05 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 2.38248725E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 3.38307357E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 3.38307357E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 11, itime: 2, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 10.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 10.0000000, ] lattice_lengths: [ 10.00000, 10.00000, 10.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0000000E+03 convergence: {deltae: -1.975E-10, res2: 4.362E-08, residm: 1.625E-13, diffor: 2.128E-06, } etotal : -1.11814096E+00 entropy : 0.00000000E+00 fermie : -3.64704806E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 2.38248725E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 3.38307357E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 3.38307357E-05, ] pressure_GPa: -8.9721E-01 xred : - [ -7.2690E-02, 0.0000E+00, 0.0000E+00, H] - [ 7.2690E-02, 0.0000E+00, 0.0000E+00, H] cartesian_forces: # hartree/bohr - [ -9.21468148E-03, -0.00000000E+00, -0.00000000E+00, ] - [ 9.21468148E-03, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 9.21468148E-03, max: 9.21468148E-03, mean: 9.21468148E-03, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.42692292 2 2.00000 1.42692292 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] -7.26901415309245E-01 0.00000000000000E+00 0.00000000000000E+00 7.26901415309245E-01 0.00000000000000E+00 0.00000000000000E+00 Reduced coordinates (xred) -7.26901415309245E-02 0.00000000000000E+00 0.00000000000000E+00 7.26901415309245E-02 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (fcart) [Ha/bohr]; max,rms= 9.21468E-03 5.32010E-03 (free atoms) -9.21468147889055E-03 -0.00000000000000E+00 -0.00000000000000E+00 9.21468147889055E-03 -0.00000000000000E+00 -0.00000000000000E+00 Gradient of E wrt nuclear positions in reduced coordinates (gred) 9.21468147889055E-02 0.00000000000000E+00 0.00000000000000E+00 -9.21468147889055E-02 -0.00000000000000E+00 -0.00000000000000E+00 Total energy (etotal) [Ha]= -1.11814096109354E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-9.56615E-04 Relative =-8.55907E-04 --- Iteration: ( 3/10) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 11, itime: 3, icycle: 1, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {toldff: 5.00E-05, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.1182837424475 -1.118E+00 3.386E-11 6.997E-03 7.957E-03 1.258E-03 ETOT 2 -1.1182854883276 -1.746E-06 3.759E-13 1.837E-04 9.001E-05 1.168E-03 ETOT 3 -1.1182855269948 -3.867E-08 3.303E-10 3.295E-05 7.806E-05 1.246E-03 ETOT 4 -1.1182855312527 -4.258E-09 2.342E-11 7.280E-07 1.912E-05 1.227E-03 ETOT 5 -1.1182855313061 -5.335E-11 4.435E-14 1.155E-08 1.119E-06 1.228E-03 At SCF step 5, forces are converged : for the second time, max diff in force= 1.119E-06 < toldff= 5.000E-05 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.67541841E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 3.35326295E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 3.35326295E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 11, itime: 3, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 10.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 10.0000000, ] lattice_lengths: [ 10.00000, 10.00000, 10.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0000000E+03 convergence: {deltae: -5.335E-11, res2: 1.155E-08, residm: 4.435E-14, diffor: 1.119E-06, } etotal : -1.11828553E+00 entropy : 0.00000000E+00 fermie : -3.62339097E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 3.67541841E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 3.35326295E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 3.35326295E-05, ] pressure_GPa: -1.0182E+00 xred : - [ -7.4092E-02, 0.0000E+00, 0.0000E+00, H] - [ 7.4092E-02, 0.0000E+00, 0.0000E+00, H] cartesian_forces: # hartree/bohr - [ -1.22792030E-03, -0.00000000E+00, -0.00000000E+00, ] - [ 1.22792030E-03, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 1.22792030E-03, max: 1.22792030E-03, mean: 1.22792030E-03, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.41202535 2 2.00000 1.41202535 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] -7.40916890172139E-01 0.00000000000000E+00 0.00000000000000E+00 7.40916890172139E-01 0.00000000000000E+00 0.00000000000000E+00 Reduced coordinates (xred) -7.40916890172139E-02 0.00000000000000E+00 0.00000000000000E+00 7.40916890172139E-02 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.22792E-03 7.08940E-04 (free atoms) -1.22792029692469E-03 -0.00000000000000E+00 -0.00000000000000E+00 1.22792029692469E-03 -0.00000000000000E+00 -0.00000000000000E+00 Gradient of E wrt nuclear positions in reduced coordinates (gred) 1.22792029692469E-02 0.00000000000000E+00 0.00000000000000E+00 -1.22792029692469E-02 -0.00000000000000E+00 -0.00000000000000E+00 Total energy (etotal) [Ha]= -1.11828553130606E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-1.44570E-04 Relative =-1.29287E-04 --- Iteration: ( 4/10) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 11, itime: 4, icycle: 1, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {toldff: 5.00E-05, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.1182882721555 -1.118E+00 7.742E-13 1.627E-04 1.156E-03 7.231E-05 ETOT 2 -1.1182883127611 -4.061E-08 8.582E-15 4.242E-06 1.532E-05 5.700E-05 ETOT 3 -1.1182883136634 -9.023E-10 7.671E-12 7.623E-07 1.190E-05 6.890E-05 At SCF step 3, forces are converged : for the second time, max diff in force= 1.190E-05 < toldff= 5.000E-05 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.86696979E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 3.35003068E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 3.35003068E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 11, itime: 4, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 10.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 10.0000000, ] lattice_lengths: [ 10.00000, 10.00000, 10.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0000000E+03 convergence: {deltae: -9.023E-10, res2: 7.623E-07, residm: 7.671E-12, diffor: 1.190E-05, } etotal : -1.11828831E+00 entropy : 0.00000000E+00 fermie : -3.61966725E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 3.86696979E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 3.35003068E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 3.35003068E-05, ] pressure_GPa: -1.0363E+00 xred : - [ -7.4307E-02, 0.0000E+00, 0.0000E+00, H] - [ 7.4307E-02, 0.0000E+00, 0.0000E+00, H] cartesian_forces: # hartree/bohr - [ -6.88974574E-05, -0.00000000E+00, -0.00000000E+00, ] - [ 6.88974574E-05, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 6.88974574E-05, max: 6.88974574E-05, mean: 6.88974574E-05, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.41060007 2 2.00000 1.41060007 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] -7.43071691807381E-01 0.00000000000000E+00 0.00000000000000E+00 7.43071691807381E-01 0.00000000000000E+00 0.00000000000000E+00 Reduced coordinates (xred) -7.43071691807381E-02 0.00000000000000E+00 0.00000000000000E+00 7.43071691807381E-02 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (fcart) [Ha/bohr]; max,rms= 6.88975E-05 3.97780E-05 (free atoms) -6.88974573554092E-05 -0.00000000000000E+00 -0.00000000000000E+00 6.88974573554092E-05 -0.00000000000000E+00 -0.00000000000000E+00 Gradient of E wrt nuclear positions in reduced coordinates (gred) 6.88974573554092E-04 0.00000000000000E+00 0.00000000000000E+00 -6.88974573554092E-04 -0.00000000000000E+00 -0.00000000000000E+00 Total energy (etotal) [Ha]= -1.11828831366336E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-2.78236E-06 Relative =-2.48805E-06 At Broyd/MD step 4, gradients are converged : max grad (force/stress) = 6.8897E-05 < tolmxf= 5.0000E-04 ha/bohr (free atoms) ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 76.711E-13; max= 76.711E-13 reduced coordinates (array xred) for 2 atoms -0.074307169181 0.000000000000 0.000000000000 0.074307169181 0.000000000000 0.000000000000 rms dE/dt= 3.9778E-04; max dE/dt= 6.8897E-04; dE/dt below (all hartree) 1 0.000688974574 0.000000000000 0.000000000000 2 -0.000688974574 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 -0.39321660365288 0.00000000000000 0.00000000000000 2 0.39321660365288 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 -0.00006889745736 -0.00000000000000 -0.00000000000000 2 0.00006889745736 -0.00000000000000 -0.00000000000000 frms,max,avg= 3.9777966E-05 6.8897457E-05 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00354284940591 -0.00000000000000 -0.00000000000000 2 0.00354284940591 -0.00000000000000 -0.00000000000000 frms,max,avg= 2.0454651E-03 3.5428494E-03 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.000000000000 10.000000000000 10.000000000000 bohr = 5.291772085900 5.291772085900 5.291772085900 angstroms prteigrs : about to open file tbase2_2o_DS11_EIG Fermi (or HOMO) energy (hartree) = -0.36197 Average Vxc (hartree)= -0.07525 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.36197 --- !EnergyTerms iteration_state : {dtset: 11, itime: 4, icycle: 1, } comment : Components of total free energy in Hartree kinetic : 9.77499789727158E-01 hartree : 6.97314914001243E-01 xc : -6.25832290434768E-01 Ewald energy : 1.10201130894714E-01 psp_core : 1.41966018330111E-03 local_psp : -2.12633110264661E+00 non_local_psp : -1.52560415388399E-01 total_energy : -1.11828831366336E+00 total_energy_eV : -3.04301725692458E+01 band_energy : -7.23933449946624E-01 ... rms coord change= 2.4867E-03 atom, delta coord (reduced): 1 -0.004307169181 0.000000000000 0.000000000000 2 0.004307169181 0.000000000000 0.000000000000 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.86696979E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 3.35003068E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 3.35003068E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -1.0363E+00 GPa] - sigma(1 1)= 1.13770160E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 9.85612887E-01 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 9.85612887E-01 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 12 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 12, } dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 2, nspinor: 1, nspden: 2, mpw: 752, } cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, } electrons: {nelect: 1.00000000E+00, charge: 0.00000000E+00, occopt: 2.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... 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 3.54915046E-01 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 1503.000 1503.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 12, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {toldfe: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -0.47392512431104 -4.739E-01 6.747E-06 4.683E+00 ETOT 2 -0.47392965590756 -4.532E-06 8.633E-13 1.597E-01 ETOT 3 -0.47393081420014 -1.158E-06 6.509E-09 1.777E-02 ETOT 4 -0.47393103574284 -2.215E-07 1.198E-09 4.999E-05 ETOT 5 -0.47393103688359 -1.141E-09 1.856E-12 2.009E-07 At SCF step 5, etot is converged : for the second time, diff in etot= 1.141E-09 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.75098943E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.75098943E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.75098943E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 12, } comment : Summary of ground state results lattice_vectors: - [ 10.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 10.0000000, ] lattice_lengths: [ 10.00000, 10.00000, 10.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0000000E+03 convergence: {deltae: -1.141E-09, res2: 2.009E-07, residm: 1.856E-12, diffor: null, } etotal : -4.73931037E-01 entropy : 0.00000000E+00 fermie : -2.66611263E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 1.75098943E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 1.75098943E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 1.75098943E-05, ] pressure_GPa: -5.1516E-01 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H] cartesian_forces: # hartree/bohr - [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, } ... Integrated electronic and magnetization densities in atomic spheres: --------------------------------------------------------------------- Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment. Atom Radius up_density dn_density Total(up+dn) Diff(up-dn) 1 2.00000 0.705948 0.000000 0.705948 0.705948 --------------------------------------------------------------------- Sum: 0.705948 0.000000 0.705948 0.705948 Total magnetization (from the atomic spheres): 0.705948 Total magnetization (exact up - dn): 1.000000 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 15.159E-13; max= 18.555E-13 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 = 5.291772085900 5.291772085900 5.291772085900 angstroms prteigrs : about to open file tbase2_2o_DS12_EIG Fermi (or HOMO) energy (hartree) = -0.26661 Average Vxc (hartree)= -0.06841 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) -0.26661 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) -0.11113 --- !EnergyTerms iteration_state : {dtset: 12, } comment : Components of total free energy in Hartree kinetic : 4.14382372269026E-01 hartree : 1.50459020296444E-01 xc : -2.65640701207764E-01 Ewald energy : -1.41864873974033E-01 psp_core : 3.54915045825276E-04 local_psp : -5.80289532816776E-01 non_local_psp : -5.13322364963099E-02 total_energy : -4.73931036883587E-01 total_energy_eV : -1.28963193678071E+01 band_energy : -2.66611263130436E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.75098943E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.75098943E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.75098943E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -5.1516E-01 GPa] - sigma(1 1)= 5.15158790E-01 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 5.15158790E-01 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 5.15158790E-01 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 21 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 21, } dimensions: {natom: 2, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 1389, } cutoff_energies: {ecut: 15.0, pawecutdg: -1.0, } electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 2, optcell: 0, iscf: 7, paral_kgb: 0, } ... 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/buildbot/ABINIT/alps_gnu_9.3_serial/trunk_beauty/tests/Psps_for_tests/Pseudodojo_nc_sr_04_pw_standard_psp8/H.psp8 - pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_serial/trunk_beauty/tests/Psps_for_tests/Pseudodojo_nc_sr_04_pw_standard_psp8/H.psp8 - H ONCVPSP-3.3.0 r_core= 1.00957 0.90680 - 1.00000 1.00000 171101 znucl, zion, pspdat 8 -1012 1 4 300 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well 2.99000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg nproj 2 1 extension_switch 1 pspatm : epsatm= 0.35491505 --- l ekb(1:nproj) --> 0 -1.665338 -0.519510 1 -0.275071 pspatm: atomic psp has been read and splines computed 1.41966018E+00 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 2777.000 2777.000 ================================================================================ === [ionmov= 2] Broyden-Fletcher-Goldfard-Shanno method (forces) ================================================================================ --- Iteration: ( 1/10) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 21, itime: 1, icycle: 1, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {toldff: 5.00E-05, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.1231379201385 -1.123E+00 1.116E-05 2.752E+01 3.514E-03 3.514E-03 ETOT 2 -1.1314711328947 -8.333E-03 3.169E-09 3.559E-01 3.147E-02 2.796E-02 ETOT 3 -1.1316217768359 -1.506E-04 1.423E-06 1.036E-01 4.042E-03 2.391E-02 ETOT 4 -1.1316328833921 -1.111E-05 7.276E-08 6.263E-04 1.141E-03 2.505E-02 ETOT 5 -1.1316329577514 -7.436E-08 2.945E-10 1.080E-05 7.543E-05 2.498E-02 ETOT 6 -1.1316329579580 -2.066E-10 2.212E-12 3.184E-07 8.833E-06 2.497E-02 ETOT 7 -1.1316329579895 -3.156E-11 2.187E-13 3.713E-09 2.497E-06 2.497E-02 At SCF step 7, forces are converged : for the second time, max diff in force= 2.497E-06 < toldff= 5.000E-05 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.44191080E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 2.00325849E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 2.00325849E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 21, itime: 1, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 10.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 10.0000000, ] lattice_lengths: [ 10.00000, 10.00000, 10.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0000000E+03 convergence: {deltae: -3.156E-11, res2: 3.713E-09, residm: 2.187E-13, diffor: 2.497E-06, } etotal : -1.13163296E+00 entropy : 0.00000000E+00 fermie : -3.72270027E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -8.44191080E-06, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 2.00325849E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 2.00325849E-05, ] pressure_GPa: -3.1013E-01 xred : - [ -7.0000E-02, 0.0000E+00, 0.0000E+00, H] - [ 7.0000E-02, 0.0000E+00, 0.0000E+00, H] cartesian_forces: # hartree/bohr - [ -2.49721847E-02, -0.00000000E+00, -0.00000000E+00, ] - [ 2.49721847E-02, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 2.49721847E-02, max: 2.49721847E-02, mean: 2.49721847E-02, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.46864348 2 2.00000 1.46864348 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] -7.00000000000000E-01 0.00000000000000E+00 0.00000000000000E+00 7.00000000000000E-01 0.00000000000000E+00 0.00000000000000E+00 Reduced coordinates (xred) -7.00000000000000E-02 0.00000000000000E+00 0.00000000000000E+00 7.00000000000000E-02 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.49722E-02 1.44177E-02 (free atoms) -2.49721847008359E-02 -0.00000000000000E+00 -0.00000000000000E+00 2.49721847008359E-02 -0.00000000000000E+00 -0.00000000000000E+00 Gradient of E wrt nuclear positions in reduced coordinates (gred) 2.49721847008359E-01 0.00000000000000E+00 0.00000000000000E+00 -2.49721847008359E-01 -0.00000000000000E+00 -0.00000000000000E+00 Total energy (etotal) [Ha]= -1.13163295798955E+00 --- Iteration: ( 2/10) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 21, itime: 2, icycle: 1, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {toldff: 5.00E-05, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.1324264738292 -1.132E+00 2.118E-10 4.045E-02 1.779E-02 7.182E-03 ETOT 2 -1.1324325186910 -6.045E-06 1.218E-12 1.021E-03 1.878E-04 7.369E-03 ETOT 3 -1.1324326561452 -1.375E-07 1.453E-09 1.906E-04 1.550E-04 7.524E-03 ETOT 4 -1.1324326717414 -1.560E-08 1.062E-10 4.123E-06 3.721E-05 7.487E-03 ETOT 5 -1.1324326719444 -2.030E-10 1.992E-13 6.382E-08 1.970E-06 7.489E-03 At SCF step 5, forces are converged : for the second time, max diff in force= 1.970E-06 < toldff= 5.000E-05 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.55559390E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 2.00179983E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 2.00179983E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 21, itime: 2, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 10.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 10.0000000, ] lattice_lengths: [ 10.00000, 10.00000, 10.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0000000E+03 convergence: {deltae: -2.030E-10, res2: 6.382E-08, residm: 1.992E-13, diffor: 1.970E-06, } etotal : -1.13243267E+00 entropy : 0.00000000E+00 fermie : -3.67877724E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 1.55559390E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 2.00179983E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 2.00179983E-05, ] pressure_GPa: -5.4519E-01 xred : - [ -7.2497E-02, 0.0000E+00, 0.0000E+00, H] - [ 7.2497E-02, 0.0000E+00, 0.0000E+00, H] cartesian_forces: # hartree/bohr - [ -7.48922322E-03, -0.00000000E+00, -0.00000000E+00, ] - [ 7.48922322E-03, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 7.48922322E-03, max: 7.48922322E-03, mean: 7.48922322E-03, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.44996372 2 2.00000 1.44996372 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] -7.24972184700836E-01 0.00000000000000E+00 0.00000000000000E+00 7.24972184700836E-01 0.00000000000000E+00 0.00000000000000E+00 Reduced coordinates (xred) -7.24972184700836E-02 0.00000000000000E+00 0.00000000000000E+00 7.24972184700836E-02 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (fcart) [Ha/bohr]; max,rms= 7.48922E-03 4.32391E-03 (free atoms) -7.48922321626050E-03 -0.00000000000000E+00 -0.00000000000000E+00 7.48922321626050E-03 -0.00000000000000E+00 -0.00000000000000E+00 Gradient of E wrt nuclear positions in reduced coordinates (gred) 7.48922321626050E-02 0.00000000000000E+00 0.00000000000000E+00 -7.48922321626050E-02 -0.00000000000000E+00 -0.00000000000000E+00 Total energy (etotal) [Ha]= -1.13243267194442E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-7.99714E-04 Relative =-7.06441E-04 --- Iteration: ( 3/10) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 21, itime: 3, icycle: 1, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {toldff: 5.00E-05, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.1325190677420 -1.133E+00 3.564E-11 7.393E-03 6.868E-03 6.210E-04 ETOT 2 -1.1325201424713 -1.075E-06 2.142E-13 1.826E-04 9.027E-05 7.112E-04 ETOT 3 -1.1325201664949 -2.402E-08 2.521E-10 3.388E-05 6.424E-05 7.755E-04 ETOT 4 -1.1325201691774 -2.683E-09 1.838E-11 7.473E-07 1.525E-05 7.602E-04 ETOT 5 -1.1325201692165 -3.910E-11 3.872E-14 1.155E-08 9.101E-07 7.611E-04 At SCF step 5, forces are converged : for the second time, max diff in force= 9.101E-07 < toldff= 5.000E-05 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 2.51672698E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 2.00183950E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 2.00183950E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 21, itime: 3, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 10.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 10.0000000, ] lattice_lengths: [ 10.00000, 10.00000, 10.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0000000E+03 convergence: {deltae: -3.910E-11, res2: 1.155E-08, residm: 3.872E-14, diffor: 9.101E-07, } etotal : -1.13252017E+00 entropy : 0.00000000E+00 fermie : -3.66052397E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 2.51672698E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 2.00183950E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 2.00183950E-05, ] pressure_GPa: -6.3946E-01 xred : - [ -7.3567E-02, 0.0000E+00, 0.0000E+00, H] - [ 7.3567E-02, 0.0000E+00, 0.0000E+00, H] cartesian_forces: # hartree/bohr - [ -7.61125641E-04, -0.00000000E+00, -0.00000000E+00, ] - [ 7.61125641E-04, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 7.61125641E-04, max: 7.61125641E-04, mean: 7.61125641E-04, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.43206627 2 2.00000 1.43206627 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] -7.35669586601952E-01 0.00000000000000E+00 0.00000000000000E+00 7.35669586601952E-01 0.00000000000000E+00 0.00000000000000E+00 Reduced coordinates (xred) -7.35669586601952E-02 0.00000000000000E+00 0.00000000000000E+00 7.35669586601952E-02 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (fcart) [Ha/bohr]; max,rms= 7.61126E-04 4.39436E-04 (free atoms) -7.61125641383242E-04 -0.00000000000000E+00 -0.00000000000000E+00 7.61125641383242E-04 -0.00000000000000E+00 -0.00000000000000E+00 Gradient of E wrt nuclear positions in reduced coordinates (gred) 7.61125641383242E-03 0.00000000000000E+00 0.00000000000000E+00 -7.61125641383242E-03 -0.00000000000000E+00 -0.00000000000000E+00 Total energy (etotal) [Ha]= -1.13252016921654E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-8.74973E-05 Relative =-7.72619E-05 --- Iteration: ( 4/10) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 21, itime: 4, icycle: 1, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {toldff: 5.00E-05, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.1325211072522 -1.133E+00 4.230E-13 9.417E-05 7.502E-04 1.089E-05 ETOT 2 -1.1325211208436 -1.359E-08 2.681E-15 2.308E-06 9.900E-06 2.079E-05 ETOT 3 -1.1325211211479 -3.042E-10 3.186E-12 4.285E-07 7.228E-06 2.802E-05 At SCF step 3, forces are converged : for the second time, max diff in force= 7.228E-06 < toldff= 5.000E-05 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 2.62292000E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 2.00237722E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 2.00237722E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 21, itime: 4, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 10.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 10.0000000, ] lattice_lengths: [ 10.00000, 10.00000, 10.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0000000E+03 convergence: {deltae: -3.042E-10, res2: 4.285E-07, residm: 3.186E-12, diffor: 7.228E-06, } etotal : -1.13252112E+00 entropy : 0.00000000E+00 fermie : -3.65839817E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 2.62292000E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 2.00237722E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 2.00237722E-05, ] pressure_GPa: -6.4998E-01 xred : - [ -7.3688E-02, 0.0000E+00, 0.0000E+00, H] - [ 7.3688E-02, 0.0000E+00, 0.0000E+00, H] cartesian_forces: # hartree/bohr - [ -2.80176545E-05, -0.00000000E+00, -0.00000000E+00, ] - [ 2.80176545E-05, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 2.80176545E-05, max: 2.80176545E-05, mean: 2.80176545E-05, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.43128097 2 2.00000 1.43128097 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] -7.36879745460754E-01 0.00000000000000E+00 0.00000000000000E+00 7.36879745460754E-01 0.00000000000000E+00 0.00000000000000E+00 Reduced coordinates (xred) -7.36879745460754E-02 0.00000000000000E+00 0.00000000000000E+00 7.36879745460754E-02 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.80177E-05 1.61760E-05 (free atoms) -2.80176544989014E-05 -0.00000000000000E+00 -0.00000000000000E+00 2.80176544989014E-05 -0.00000000000000E+00 -0.00000000000000E+00 Gradient of E wrt nuclear positions in reduced coordinates (gred) 2.80176544989014E-04 0.00000000000000E+00 0.00000000000000E+00 -2.80176544989014E-04 -0.00000000000000E+00 -0.00000000000000E+00 Total energy (etotal) [Ha]= -1.13252112114788E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-9.51931E-07 Relative =-8.40542E-07 At Broyd/MD step 4, gradients are converged : max grad (force/stress) = 2.8018E-05 < tolmxf= 5.0000E-04 ha/bohr (free atoms) ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 31.858E-13; max= 31.858E-13 reduced coordinates (array xred) for 2 atoms -0.073687974546 0.000000000000 0.000000000000 0.073687974546 0.000000000000 0.000000000000 rms dE/dt= 1.6176E-04; max dE/dt= 2.8018E-04; dE/dt below (all hartree) 1 0.000280176545 0.000000000000 0.000000000000 2 -0.000280176545 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 -0.38993996676943 0.00000000000000 0.00000000000000 2 0.38993996676943 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 -0.00002801765450 -0.00000000000000 -0.00000000000000 2 0.00002801765450 -0.00000000000000 -0.00000000000000 frms,max,avg= 1.6176000E-05 2.8017654E-05 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00144072560014 -0.00000000000000 -0.00000000000000 2 0.00144072560014 -0.00000000000000 -0.00000000000000 frms,max,avg= 8.3180331E-04 1.4407256E-03 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.000000000000 10.000000000000 10.000000000000 bohr = 5.291772085900 5.291772085900 5.291772085900 angstroms prteigrs : about to open file tbase2_2o_DS21_EIG Fermi (or HOMO) energy (hartree) = -0.36584 Average Vxc (hartree)= -0.07441 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.36584 --- !EnergyTerms iteration_state : {dtset: 21, itime: 4, icycle: 1, } comment : Components of total free energy in Hartree kinetic : 1.01688035599784E+00 hartree : 7.11792788885289E-01 xc : -6.33430734051352E-01 Ewald energy : 1.15773517267608E-01 psp_core : 1.41966018330111E-03 local_psp : -2.17436490353582E+00 non_local_psp : -1.70591805894738E-01 total_energy : -1.13252112114788E+00 total_energy_eV : -3.08174669571124E+01 band_energy : -7.31679633088364E-01 ... rms coord change= 2.1293E-03 atom, delta coord (reduced): 1 -0.003687974546 0.000000000000 0.000000000000 2 0.003687974546 0.000000000000 0.000000000000 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 2.62292000E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 2.00237722E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 2.00237722E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -6.4998E-01 GPa] - sigma(1 1)= 7.71689577E-01 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 5.89119619E-01 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 5.89119619E-01 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 22 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 22, } dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 2, nspinor: 1, nspden: 2, mpw: 1389, } cutoff_energies: {ecut: 15.0, pawecutdg: -1.0, } electrons: {nelect: 1.00000000E+00, charge: 0.00000000E+00, occopt: 2.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... 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 3.54915046E-01 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 2777.000 2777.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 22, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {toldfe: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -0.47859993910316 -4.786E-01 1.997E-05 1.510E+00 ETOT 2 -0.47860738401733 -7.445E-06 9.128E-13 1.590E-01 ETOT 3 -0.47860852886010 -1.145E-06 1.158E-08 3.545E-03 ETOT 4 -0.47860857519418 -4.633E-08 3.419E-10 3.307E-05 ETOT 5 -0.47860857538779 -1.936E-10 2.878E-12 2.503E-07 At SCF step 5, etot is converged : for the second time, diff in etot= 1.936E-10 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.22138539E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.22138539E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.22138539E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 22, } comment : Summary of ground state results lattice_vectors: - [ 10.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 10.0000000, ] lattice_lengths: [ 10.00000, 10.00000, 10.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0000000E+03 convergence: {deltae: -1.936E-10, res2: 2.503E-07, residm: 2.878E-12, diffor: null, } etotal : -4.78608575E-01 entropy : 0.00000000E+00 fermie : -2.68849909E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 1.22138539E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 1.22138539E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 1.22138539E-05, ] pressure_GPa: -3.5934E-01 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H] cartesian_forces: # hartree/bohr - [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, } ... Integrated electronic and magnetization densities in atomic spheres: --------------------------------------------------------------------- Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment. Atom Radius up_density dn_density Total(up+dn) Diff(up-dn) 1 2.00000 0.708807 0.000000 0.708807 0.708807 --------------------------------------------------------------------- Sum: 0.708807 0.000000 0.708807 0.708807 Total magnetization (from the atomic spheres): 0.708807 Total magnetization (exact up - dn): 1.000000 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 15.896E-13; max= 28.776E-13 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 = 5.291772085900 5.291772085900 5.291772085900 angstroms prteigrs : about to open file tbase2_2o_DS22_EIG Fermi (or HOMO) energy (hartree) = -0.26885 Average Vxc (hartree)= -0.06780 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) -0.26885 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) -0.11086 --- !EnergyTerms iteration_state : {dtset: 22, } comment : Components of total free energy in Hartree kinetic : 4.30647482819692E-01 hartree : 1.54054923506451E-01 xc : -2.69192416239836E-01 Ewald energy : -1.41864873974033E-01 psp_core : 3.54915045825276E-04 local_psp : -5.95205779925145E-01 non_local_psp : -5.74028266207487E-02 total_energy : -4.78608575387794E-01 total_energy_eV : -1.30236016635650E+01 band_energy : -2.68849908902994E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.22138539E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.22138539E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.22138539E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -3.5934E-01 GPa] - sigma(1 1)= 3.59343926E-01 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 3.59343926E-01 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 3.59343926E-01 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 31 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 31, } dimensions: {natom: 2, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 2169, } cutoff_energies: {ecut: 20.0, pawecutdg: -1.0, } electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 2, optcell: 0, iscf: 7, paral_kgb: 0, } ... 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/buildbot/ABINIT/alps_gnu_9.3_serial/trunk_beauty/tests/Psps_for_tests/Pseudodojo_nc_sr_04_pw_standard_psp8/H.psp8 - pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_serial/trunk_beauty/tests/Psps_for_tests/Pseudodojo_nc_sr_04_pw_standard_psp8/H.psp8 - H ONCVPSP-3.3.0 r_core= 1.00957 0.90680 - 1.00000 1.00000 171101 znucl, zion, pspdat 8 -1012 1 4 300 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well 2.99000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg nproj 2 1 extension_switch 1 pspatm : epsatm= 0.35491505 --- l ekb(1:nproj) --> 0 -1.665338 -0.519510 1 -0.275071 pspatm: atomic psp has been read and splines computed 1.41966018E+00 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 4337.000 4337.000 ================================================================================ === [ionmov= 2] Broyden-Fletcher-Goldfard-Shanno method (forces) ================================================================================ --- Iteration: ( 1/10) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 31, itime: 1, icycle: 1, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {toldff: 5.00E-05, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.1280663703798 -1.128E+00 1.310E-05 5.509E+01 6.807E-03 6.807E-03 ETOT 2 -1.1366445483672 -8.578E-03 4.175E-09 6.905E-01 3.106E-02 2.425E-02 ETOT 3 -1.1368010037080 -1.565E-04 1.732E-06 2.059E-01 3.958E-03 2.029E-02 ETOT 4 -1.1368126325211 -1.163E-05 8.318E-08 1.272E-03 1.157E-03 2.145E-02 ETOT 5 -1.1368127126521 -8.013E-08 3.005E-10 2.543E-05 7.672E-05 2.137E-02 ETOT 6 -1.1368127130629 -4.108E-10 4.389E-12 7.111E-07 1.141E-05 2.136E-02 ETOT 7 -1.1368127130999 -3.704E-11 2.838E-13 9.136E-09 2.655E-06 2.137E-02 At SCF step 7, forces are converged : for the second time, max diff in force= 2.655E-06 < toldff= 5.000E-05 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.46967924E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.24677813E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.24677813E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 31, itime: 1, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 10.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 10.0000000, ] lattice_lengths: [ 10.00000, 10.00000, 10.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0000000E+03 convergence: {deltae: -3.704E-11, res2: 9.136E-09, residm: 2.838E-13, diffor: 2.655E-06, } etotal : -1.13681271E+00 entropy : 0.00000000E+00 fermie : -3.73270847E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -1.46967924E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 1.24677813E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 1.24677813E-05, ] pressure_GPa: -1.0041E-01 xred : - [ -7.0000E-02, 0.0000E+00, 0.0000E+00, H] - [ 7.0000E-02, 0.0000E+00, 0.0000E+00, H] cartesian_forces: # hartree/bohr - [ -2.13650499E-02, -0.00000000E+00, -0.00000000E+00, ] - [ 2.13650499E-02, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 2.13650499E-02, max: 2.13650499E-02, mean: 2.13650499E-02, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.46978605 2 2.00000 1.46978605 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] -7.00000000000000E-01 0.00000000000000E+00 0.00000000000000E+00 7.00000000000000E-01 0.00000000000000E+00 0.00000000000000E+00 Reduced coordinates (xred) -7.00000000000000E-02 0.00000000000000E+00 0.00000000000000E+00 7.00000000000000E-02 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.13650E-02 1.23351E-02 (free atoms) -2.13650499126421E-02 -0.00000000000000E+00 -0.00000000000000E+00 2.13650499126421E-02 -0.00000000000000E+00 -0.00000000000000E+00 Gradient of E wrt nuclear positions in reduced coordinates (gred) 2.13650499126421E-01 0.00000000000000E+00 0.00000000000000E+00 -2.13650499126421E-01 -0.00000000000000E+00 -0.00000000000000E+00 Total energy (etotal) [Ha]= -1.13681271309992E+00 --- Iteration: ( 2/10) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 31, itime: 2, icycle: 1, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {toldff: 5.00E-05, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.1373813996533 -1.137E+00 1.901E-10 6.200E-02 1.621E-02 5.160E-03 ETOT 2 -1.1373862159117 -4.816E-06 1.491E-12 1.468E-03 5.581E-04 5.718E-03 ETOT 3 -1.1373863228803 -1.070E-07 1.309E-09 2.815E-04 1.397E-04 5.858E-03 ETOT 4 -1.1373863349769 -1.210E-08 9.222E-11 6.027E-06 3.261E-05 5.825E-03 ETOT 5 -1.1373863351489 -1.720E-10 1.846E-13 9.422E-08 1.570E-06 5.827E-03 At SCF step 5, forces are converged : for the second time, max diff in force= 1.570E-06 < toldff= 5.000E-05 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 6.49797231E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.25098754E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.25098754E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 31, itime: 2, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 10.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 10.0000000, ] lattice_lengths: [ 10.00000, 10.00000, 10.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0000000E+03 convergence: {deltae: -1.720E-10, res2: 9.422E-08, residm: 1.846E-13, diffor: 1.570E-06, } etotal : -1.13738634E+00 entropy : 0.00000000E+00 fermie : -3.69472207E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 6.49797231E-06, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 1.25098754E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 1.25098754E-05, ] pressure_GPa: -3.0909E-01 xred : - [ -7.2137E-02, 0.0000E+00, 0.0000E+00, H] - [ 7.2137E-02, 0.0000E+00, 0.0000E+00, H] cartesian_forces: # hartree/bohr - [ -5.82658264E-03, -0.00000000E+00, -0.00000000E+00, ] - [ 5.82658264E-03, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 5.82658264E-03, max: 5.82658264E-03, mean: 5.82658264E-03, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.45454444 2 2.00000 1.45454444 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] -7.21365049912642E-01 0.00000000000000E+00 0.00000000000000E+00 7.21365049912642E-01 0.00000000000000E+00 0.00000000000000E+00 Reduced coordinates (xred) -7.21365049912642E-02 0.00000000000000E+00 0.00000000000000E+00 7.21365049912642E-02 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (fcart) [Ha/bohr]; max,rms= 5.82658E-03 3.36398E-03 (free atoms) -5.82658263626520E-03 -0.00000000000000E+00 -0.00000000000000E+00 5.82658263626520E-03 -0.00000000000000E+00 -0.00000000000000E+00 Gradient of E wrt nuclear positions in reduced coordinates (gred) 5.82658263626520E-02 0.00000000000000E+00 0.00000000000000E+00 -5.82658263626520E-02 -0.00000000000000E+00 -0.00000000000000E+00 Total energy (etotal) [Ha]= -1.13738633514885E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-5.73622E-04 Relative =-5.04461E-04 --- Iteration: ( 3/10) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 31, itime: 3, icycle: 1, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {toldff: 5.00E-05, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.1374360844652 -1.137E+00 2.302E-11 8.574E-03 5.559E-03 2.680E-04 ETOT 2 -1.1374367382212 -6.538E-07 2.027E-13 2.020E-04 2.032E-04 4.712E-04 ETOT 3 -1.1374367525558 -1.433E-08 1.750E-10 3.842E-05 5.099E-05 5.222E-04 ETOT 4 -1.1374367541632 -1.607E-09 1.230E-11 8.290E-07 1.179E-05 5.104E-04 ETOT 5 -1.1374367541878 -2.464E-11 2.673E-14 1.296E-08 6.209E-07 5.110E-04 At SCF step 5, forces are converged : for the second time, max diff in force= 6.209E-07 < toldff= 5.000E-05 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.40527369E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.25256678E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.25256678E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 31, itime: 3, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 10.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 10.0000000, ] lattice_lengths: [ 10.00000, 10.00000, 10.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0000000E+03 convergence: {deltae: -2.464E-11, res2: 1.296E-08, residm: 2.673E-14, diffor: 6.209E-07, } etotal : -1.13743675E+00 entropy : 0.00000000E+00 fermie : -3.68081972E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 1.40527369E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 1.25256678E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 1.25256678E-05, ] pressure_GPa: -3.8349E-01 xred : - [ -7.2938E-02, 0.0000E+00, 0.0000E+00, H] - [ 7.2938E-02, 0.0000E+00, 0.0000E+00, H] cartesian_forces: # hartree/bohr - [ -5.11012094E-04, -0.00000000E+00, -0.00000000E+00, ] - [ 5.11012094E-04, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 5.11012094E-04, max: 5.11012094E-04, mean: 5.11012094E-04, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.44437236 2 2.00000 1.44437236 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] -7.29376472572919E-01 0.00000000000000E+00 0.00000000000000E+00 7.29376472572919E-01 0.00000000000000E+00 0.00000000000000E+00 Reduced coordinates (xred) -7.29376472572919E-02 0.00000000000000E+00 0.00000000000000E+00 7.29376472572919E-02 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (fcart) [Ha/bohr]; max,rms= 5.11012E-04 2.95033E-04 (free atoms) -5.11012093933261E-04 -0.00000000000000E+00 -0.00000000000000E+00 5.11012093933261E-04 -0.00000000000000E+00 -0.00000000000000E+00 Gradient of E wrt nuclear positions in reduced coordinates (gred) 5.11012093933261E-03 0.00000000000000E+00 0.00000000000000E+00 -5.11012093933261E-03 -0.00000000000000E+00 -0.00000000000000E+00 Total energy (etotal) [Ha]= -1.13743675418783E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-5.04190E-05 Relative =-4.43279E-05 --- Iteration: ( 4/10) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 31, itime: 4, icycle: 1, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {toldff: 5.00E-05, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.1374371519765 -1.137E+00 1.948E-13 7.924E-05 5.200E-04 8.988E-06 ETOT 2 -1.1374371579483 -5.972E-09 1.842E-15 1.851E-06 1.900E-05 1.002E-05 ETOT 3 -1.1374371580794 -1.310E-10 1.598E-12 3.521E-07 4.874E-06 1.489E-05 At SCF step 3, forces are converged : for the second time, max diff in force= 4.874E-06 < toldff= 5.000E-05 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.47670795E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.25306442E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.25306442E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 31, itime: 4, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 10.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 10.0000000, ] lattice_lengths: [ 10.00000, 10.00000, 10.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0000000E+03 convergence: {deltae: -1.310E-10, res2: 3.521E-07, residm: 1.598E-12, diffor: 4.874E-06, } etotal : -1.13743716E+00 entropy : 0.00000000E+00 fermie : -3.67943933E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 1.47670795E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 1.25306442E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 1.25306442E-05, ] pressure_GPa: -3.9060E-01 xred : - [ -7.3015E-02, 0.0000E+00, 0.0000E+00, H] - [ 7.3015E-02, 0.0000E+00, 0.0000E+00, H] cartesian_forces: # hartree/bohr - [ -1.48901717E-05, -0.00000000E+00, -0.00000000E+00, ] - [ 1.48901717E-05, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 1.48901717E-05, max: 1.48901717E-05, mean: 1.48901717E-05, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.44419198 2 2.00000 1.44419198 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] -7.30146650268128E-01 0.00000000000000E+00 0.00000000000000E+00 7.30146650268128E-01 0.00000000000000E+00 0.00000000000000E+00 Reduced coordinates (xred) -7.30146650268128E-02 0.00000000000000E+00 0.00000000000000E+00 7.30146650268128E-02 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.48902E-05 8.59684E-06 (free atoms) -1.48901716854553E-05 -0.00000000000000E+00 -0.00000000000000E+00 1.48901716854553E-05 -0.00000000000000E+00 -0.00000000000000E+00 Gradient of E wrt nuclear positions in reduced coordinates (gred) 1.48901716854553E-04 0.00000000000000E+00 0.00000000000000E+00 -1.48901716854553E-04 -0.00000000000000E+00 -0.00000000000000E+00 Total energy (etotal) [Ha]= -1.13743715807935E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-4.03892E-07 Relative =-3.55089E-07 At Broyd/MD step 4, gradients are converged : max grad (force/stress) = 1.4890E-05 < tolmxf= 5.0000E-04 ha/bohr (free atoms) ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 15.979E-13; max= 15.979E-13 reduced coordinates (array xred) for 2 atoms -0.073014665027 0.000000000000 0.000000000000 0.073014665027 0.000000000000 0.000000000000 rms dE/dt= 8.5968E-05; max dE/dt= 1.4890E-04; dE/dt below (all hartree) 1 0.000148901717 0.000000000000 0.000000000000 2 -0.000148901717 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 -0.38637696625023 0.00000000000000 0.00000000000000 2 0.38637696625023 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 -0.00001489017169 -0.00000000000000 -0.00000000000000 2 0.00001489017169 -0.00000000000000 -0.00000000000000 frms,max,avg= 8.5968446E-06 1.4890172E-05 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00076568334935 -0.00000000000000 -0.00000000000000 2 0.00076568334935 -0.00000000000000 -0.00000000000000 frms,max,avg= 4.4206749E-04 7.6568335E-04 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.000000000000 10.000000000000 10.000000000000 bohr = 5.291772085900 5.291772085900 5.291772085900 angstroms prteigrs : about to open file tbase2_2o_DS31_EIG Fermi (or HOMO) energy (hartree) = -0.36794 Average Vxc (hartree)= -0.07395 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.36794 --- !EnergyTerms iteration_state : {dtset: 31, itime: 4, icycle: 1, } comment : Components of total free energy in Hartree kinetic : 1.03591702223611E+00 hartree : 7.19964851692603E-01 xc : -6.37503091159776E-01 Ewald energy : 1.21942615089917E-01 psp_core : 1.41966018330111E-03 local_psp : -2.20013778085727E+00 non_local_psp : -1.79040435264238E-01 total_energy : -1.13743715807935E+00 total_energy_eV : -3.09512391251248E+01 band_energy : -7.35887866180059E-01 ... rms coord change= 1.7405E-03 atom, delta coord (reduced): 1 -0.003014665027 0.000000000000 0.000000000000 2 0.003014665027 0.000000000000 0.000000000000 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.47670795E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.25306442E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.25306442E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -3.9060E-01 GPa] - sigma(1 1)= 4.34462405E-01 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 3.68664218E-01 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 3.68664218E-01 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 32 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 32, } dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 2, nspinor: 1, nspden: 2, mpw: 2169, } cutoff_energies: {ecut: 20.0, pawecutdg: -1.0, } electrons: {nelect: 1.00000000E+00, charge: 0.00000000E+00, occopt: 2.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... 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 3.54915046E-01 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 4337.000 4337.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 32, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {toldfe: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -0.48026078058733 -4.803E-01 3.488E-05 3.050E+00 ETOT 2 -0.48027056646551 -9.786E-06 2.024E-12 3.205E-01 ETOT 3 -0.48027182553474 -1.259E-06 1.591E-08 5.737E-03 ETOT 4 -0.48027186419577 -3.866E-08 1.123E-10 4.790E-05 ETOT 5 -0.48027186428857 -9.280E-11 3.626E-12 4.704E-07 At SCF step 5, etot is converged : for the second time, diff in etot= 9.280E-11 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 9.37938477E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 9.37938477E-06 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 9.37938477E-06 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 32, } comment : Summary of ground state results lattice_vectors: - [ 10.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 10.0000000, ] lattice_lengths: [ 10.00000, 10.00000, 10.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0000000E+03 convergence: {deltae: -9.280E-11, res2: 4.704E-07, residm: 3.626E-12, diffor: null, } etotal : -4.80271864E-01 entropy : 0.00000000E+00 fermie : -2.69651683E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 9.37938477E-06, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 9.37938477E-06, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 9.37938477E-06, ] pressure_GPa: -2.7595E-01 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H] cartesian_forces: # hartree/bohr - [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, } ... Integrated electronic and magnetization densities in atomic spheres: --------------------------------------------------------------------- Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment. Atom Radius up_density dn_density Total(up+dn) Diff(up-dn) 1 2.00000 0.713208 0.000000 0.713208 0.713208 --------------------------------------------------------------------- Sum: 0.713208 0.000000 0.713208 0.713208 Total magnetization (from the atomic spheres): 0.713208 Total magnetization (exact up - dn): 1.000000 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 18.973E-13; max= 36.265E-13 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 = 5.291772085900 5.291772085900 5.291772085900 angstroms prteigrs : about to open file tbase2_2o_DS32_EIG Fermi (or HOMO) energy (hartree) = -0.26965 Average Vxc (hartree)= -0.06758 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) -0.26965 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) -0.11077 --- !EnergyTerms iteration_state : {dtset: 32, } comment : Components of total free energy in Hartree kinetic : 4.36900619067791E-01 hartree : 1.55330100203848E-01 xc : -2.70462024411024E-01 Ewald energy : -1.41864873974033E-01 psp_core : 3.54915045825276E-04 local_psp : -6.00537865995775E-01 non_local_psp : -5.99927342252014E-02 total_energy : -4.80271864288570E-01 total_energy_eV : -1.30688620563141E+01 band_energy : -2.69651683027054E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 9.37938477E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 9.37938477E-06 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 9.37938477E-06 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -2.7595E-01 GPa] - sigma(1 1)= 2.75950981E-01 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 2.75950981E-01 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 2.75950981E-01 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 41 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 41, } dimensions: {natom: 2, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 3016, } cutoff_energies: {ecut: 25.0, pawecutdg: -1.0, } electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 2, optcell: 0, iscf: 7, paral_kgb: 0, } ... 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/buildbot/ABINIT/alps_gnu_9.3_serial/trunk_beauty/tests/Psps_for_tests/Pseudodojo_nc_sr_04_pw_standard_psp8/H.psp8 - pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_serial/trunk_beauty/tests/Psps_for_tests/Pseudodojo_nc_sr_04_pw_standard_psp8/H.psp8 - H ONCVPSP-3.3.0 r_core= 1.00957 0.90680 - 1.00000 1.00000 171101 znucl, zion, pspdat 8 -1012 1 4 300 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well 2.99000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg nproj 2 1 extension_switch 1 pspatm : epsatm= 0.35491505 --- l ekb(1:nproj) --> 0 -1.665338 -0.519510 1 -0.275071 pspatm: atomic psp has been read and splines computed 1.41966018E+00 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 6031.000 6031.000 ================================================================================ === [ionmov= 2] Broyden-Fletcher-Goldfard-Shanno method (forces) ================================================================================ --- Iteration: ( 1/10) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 41, itime: 1, icycle: 1, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {toldff: 5.00E-05, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.1296250560984 -1.130E+00 2.033E-05 6.759E+01 9.316E-03 9.316E-03 ETOT 2 -1.1382827446083 -8.658E-03 5.501E-09 8.371E-01 3.139E-02 2.208E-02 ETOT 3 -1.1384413034508 -1.586E-04 1.936E-06 2.518E-01 4.000E-03 1.808E-02 ETOT 4 -1.1384531552145 -1.185E-05 8.783E-08 1.588E-03 1.172E-03 1.925E-02 ETOT 5 -1.1384532370521 -8.184E-08 2.745E-10 4.624E-05 7.278E-05 1.917E-02 ETOT 6 -1.1384532381378 -1.086E-09 9.553E-12 1.144E-06 1.661E-05 1.916E-02 ETOT 7 -1.1384532381753 -3.754E-11 2.859E-13 1.475E-08 2.576E-06 1.916E-02 At SCF step 7, forces are converged : for the second time, max diff in force= 2.576E-06 < toldff= 5.000E-05 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.69158656E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 8.22314918E-06 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 8.22314918E-06 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 41, itime: 1, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 10.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 10.0000000, ] lattice_lengths: [ 10.00000, 10.00000, 10.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0000000E+03 convergence: {deltae: -3.754E-11, res2: 1.475E-08, residm: 2.859E-13, diffor: 2.576E-06, } etotal : -1.13845324E+00 entropy : 0.00000000E+00 fermie : -3.73567956E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -1.69158656E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 8.22314918E-06, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 8.22314918E-06, ] pressure_GPa: 4.6050E-03 xred : - [ -7.0000E-02, 0.0000E+00, 0.0000E+00, H] - [ 7.0000E-02, 0.0000E+00, 0.0000E+00, H] cartesian_forces: # hartree/bohr - [ -1.91608427E-02, -0.00000000E+00, -0.00000000E+00, ] - [ 1.91608427E-02, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 1.91608427E-02, max: 1.91608427E-02, mean: 1.91608427E-02, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.47190701 2 2.00000 1.47190701 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] -7.00000000000000E-01 0.00000000000000E+00 0.00000000000000E+00 7.00000000000000E-01 0.00000000000000E+00 0.00000000000000E+00 Reduced coordinates (xred) -7.00000000000000E-02 0.00000000000000E+00 0.00000000000000E+00 7.00000000000000E-02 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.91608E-02 1.10625E-02 (free atoms) -1.91608426628876E-02 -0.00000000000000E+00 -0.00000000000000E+00 1.91608426628876E-02 -0.00000000000000E+00 -0.00000000000000E+00 Gradient of E wrt nuclear positions in reduced coordinates (gred) 1.91608426628876E-01 0.00000000000000E+00 0.00000000000000E+00 -1.91608426628876E-01 -0.00000000000000E+00 -0.00000000000000E+00 Total energy (etotal) [Ha]= -1.13845323817533E+00 --- Iteration: ( 2/10) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 41, itime: 2, icycle: 1, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {toldff: 5.00E-05, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.1389116560114 -1.139E+00 1.580E-10 6.121E-02 1.458E-02 4.585E-03 ETOT 2 -1.1389156971309 -4.041E-06 1.840E-12 1.441E-03 5.799E-04 5.165E-03 ETOT 3 -1.1389157868228 -8.969E-08 1.197E-09 2.794E-04 1.314E-04 5.296E-03 ETOT 4 -1.1389157969807 -1.016E-08 8.042E-11 6.005E-06 2.983E-05 5.267E-03 ETOT 5 -1.1389157971129 -1.322E-10 1.501E-13 9.240E-08 1.176E-06 5.268E-03 At SCF step 5, forces are converged : for the second time, max diff in force= 1.176E-06 < toldff= 5.000E-05 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 2.52628446E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 8.33244020E-06 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 8.33244020E-06 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 41, itime: 2, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 10.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 10.0000000, ] lattice_lengths: [ 10.00000, 10.00000, 10.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0000000E+03 convergence: {deltae: -1.322E-10, res2: 9.240E-08, residm: 1.501E-13, diffor: 1.176E-06, } etotal : -1.13891580E+00 entropy : 0.00000000E+00 fermie : -3.70142843E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 2.52628446E-06, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 8.33244020E-06, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 8.33244020E-06, ] pressure_GPa: -1.8821E-01 xred : - [ -7.1916E-02, 0.0000E+00, 0.0000E+00, H] - [ 7.1916E-02, 0.0000E+00, 0.0000E+00, H] cartesian_forces: # hartree/bohr - [ -5.26767812E-03, -0.00000000E+00, -0.00000000E+00, ] - [ 5.26767812E-03, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 5.26767812E-03, max: 5.26767812E-03, mean: 5.26767812E-03, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.45438629 2 2.00000 1.45438629 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] -7.19160842662887E-01 0.00000000000000E+00 0.00000000000000E+00 7.19160842662887E-01 0.00000000000000E+00 0.00000000000000E+00 Reduced coordinates (xred) -7.19160842662887E-02 0.00000000000000E+00 0.00000000000000E+00 7.19160842662887E-02 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (fcart) [Ha/bohr]; max,rms= 5.26768E-03 3.04130E-03 (free atoms) -5.26767811974698E-03 -0.00000000000000E+00 -0.00000000000000E+00 5.26767811974698E-03 -0.00000000000000E+00 -0.00000000000000E+00 Gradient of E wrt nuclear positions in reduced coordinates (gred) 5.26767811974698E-02 0.00000000000000E+00 0.00000000000000E+00 -5.26767811974698E-02 -0.00000000000000E+00 -0.00000000000000E+00 Total energy (etotal) [Ha]= -1.13891579711294E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-4.62559E-04 Relative =-4.06222E-04 --- Iteration: ( 3/10) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 41, itime: 3, icycle: 1, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {toldff: 5.00E-05, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.1389563797502 -1.139E+00 1.980E-11 8.568E-03 5.083E-03 1.844E-04 ETOT 2 -1.1389569417745 -5.620E-07 2.558E-13 2.029E-04 2.134E-04 3.978E-04 ETOT 3 -1.1389569540951 -1.232E-08 1.643E-10 3.903E-05 4.850E-05 4.463E-04 ETOT 4 -1.1389569554867 -1.392E-09 1.099E-11 8.355E-07 1.093E-05 4.353E-04 At SCF step 4, forces are converged : for the second time, max diff in force= 1.093E-05 < toldff= 5.000E-05 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 9.56064671E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 8.37245522E-06 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 8.37245522E-06 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 41, itime: 3, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 10.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 10.0000000, ] lattice_lengths: [ 10.00000, 10.00000, 10.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0000000E+03 convergence: {deltae: -1.392E-09, res2: 8.355E-07, residm: 1.099E-11, diffor: 1.093E-05, } etotal : -1.13895696E+00 entropy : 0.00000000E+00 fermie : -3.68876906E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 9.56064671E-06, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 8.37245522E-06, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 8.37245522E-06, ] pressure_GPa: -2.5798E-01 xred : - [ -7.2643E-02, 0.0000E+00, 0.0000E+00, H] - [ 7.2643E-02, 0.0000E+00, 0.0000E+00, H] cartesian_forces: # hartree/bohr - [ -4.35338084E-04, -0.00000000E+00, -0.00000000E+00, ] - [ 4.35338084E-04, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 4.35338084E-04, max: 4.35338084E-04, mean: 4.35338084E-04, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.44923812 2 2.00000 1.44923812 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] -7.26425793087810E-01 0.00000000000000E+00 0.00000000000000E+00 7.26425793087810E-01 0.00000000000000E+00 0.00000000000000E+00 Reduced coordinates (xred) -7.26425793087810E-02 0.00000000000000E+00 0.00000000000000E+00 7.26425793087810E-02 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (fcart) [Ha/bohr]; max,rms= 4.35338E-04 2.51343E-04 (free atoms) -4.35338083557408E-04 -0.00000000000000E+00 -0.00000000000000E+00 4.35338083557408E-04 -0.00000000000000E+00 -0.00000000000000E+00 Gradient of E wrt nuclear positions in reduced coordinates (gred) 4.35338083557408E-03 0.00000000000000E+00 0.00000000000000E+00 -4.35338083557408E-03 -0.00000000000000E+00 -0.00000000000000E+00 Total energy (etotal) [Ha]= -1.13895695548670E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-4.11584E-05 Relative =-3.61376E-05 At Broyd/MD step 3, gradients are converged : max grad (force/stress) = 4.3534E-04 < tolmxf= 5.0000E-04 ha/bohr (free atoms) ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 10.993E-12; max= 10.993E-12 reduced coordinates (array xred) for 2 atoms -0.072642579309 0.000000000000 0.000000000000 0.072642579309 0.000000000000 0.000000000000 rms dE/dt= 2.5134E-03; max dE/dt= 4.3534E-03; dE/dt below (all hartree) 1 0.004353380836 0.000000000000 0.000000000000 2 -0.004353380836 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 -0.38440797343398 0.00000000000000 0.00000000000000 2 0.38440797343398 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 -0.00043533808356 -0.00000000000000 -0.00000000000000 2 0.00043533808356 -0.00000000000000 -0.00000000000000 frms,max,avg= 2.5134256E-04 4.3533808E-04 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.02238598244267 -0.00000000000000 -0.00000000000000 2 0.02238598244267 -0.00000000000000 -0.00000000000000 frms,max,avg= 1.2924553E-02 2.2385982E-02 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.000000000000 10.000000000000 10.000000000000 bohr = 5.291772085900 5.291772085900 5.291772085900 angstroms prteigrs : about to open file tbase2_2o_DS41_EIG Fermi (or HOMO) energy (hartree) = -0.36888 Average Vxc (hartree)= -0.07374 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.36888 --- !EnergyTerms iteration_state : {dtset: 41, itime: 3, icycle: 1, } comment : Components of total free energy in Hartree kinetic : 1.04373868546387E+00 hartree : 7.23673898603675E-01 xc : -6.39304890589988E-01 Ewald energy : 1.25401945268392E-01 psp_core : 1.41966018330111E-03 local_psp : -2.21160209742133E+00 non_local_psp : -1.82284156994613E-01 total_energy : -1.13895695548670E+00 total_energy_eV : -3.09925949157655E+01 band_energy : -7.37753811198435E-01 ... rms coord change= 1.5257E-03 atom, delta coord (reduced): 1 -0.002642579309 0.000000000000 0.000000000000 2 0.002642579309 0.000000000000 0.000000000000 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 9.56064671E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 8.37245522E-06 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 8.37245522E-06 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -2.5798E-01 GPa] - sigma(1 1)= 2.81283890E-01 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 2.46326095E-01 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 2.46326095E-01 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 42 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 42, } dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 2, nspinor: 1, nspden: 2, mpw: 3016, } cutoff_energies: {ecut: 25.0, pawecutdg: -1.0, } electrons: {nelect: 1.00000000E+00, charge: 0.00000000E+00, occopt: 2.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... 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 3.54915046E-01 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 6031.000 6031.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 42, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {toldfe: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -0.48082096286830 -4.808E-01 8.170E-05 3.912E+00 ETOT 2 -0.48083200924205 -1.105E-05 3.282E-12 4.027E-01 ETOT 3 -0.48083330263793 -1.293E-06 1.712E-08 9.352E-03 ETOT 4 -0.48083335129080 -4.865E-08 4.281E-10 7.606E-05 ETOT 5 -0.48083335144063 -1.498E-10 5.124E-12 5.603E-07 At SCF step 5, etot is converged : for the second time, diff in etot= 1.498E-10 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 7.96751909E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 7.96751909E-06 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 7.96751909E-06 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 42, } comment : Summary of ground state results lattice_vectors: - [ 10.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 10.0000000, ] lattice_lengths: [ 10.00000, 10.00000, 10.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0000000E+03 convergence: {deltae: -1.498E-10, res2: 5.603E-07, residm: 5.124E-12, diffor: null, } etotal : -4.80833351E-01 entropy : 0.00000000E+00 fermie : -2.69917896E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 7.96751909E-06, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 7.96751909E-06, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 7.96751909E-06, ] pressure_GPa: -2.3441E-01 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H] cartesian_forces: # hartree/bohr - [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, } ... Integrated electronic and magnetization densities in atomic spheres: --------------------------------------------------------------------- Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment. Atom Radius up_density dn_density Total(up+dn) Diff(up-dn) 1 2.00000 0.714497 0.000000 0.714497 0.714497 --------------------------------------------------------------------- Sum: 0.714497 0.000000 0.714497 0.714497 Total magnetization (from the atomic spheres): 0.714497 Total magnetization (exact up - dn): 1.000000 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 27.115E-13; max= 51.244E-13 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 = 5.291772085900 5.291772085900 5.291772085900 angstroms prteigrs : about to open file tbase2_2o_DS42_EIG Fermi (or HOMO) energy (hartree) = -0.26992 Average Vxc (hartree)= -0.06751 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) -0.26992 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) -0.11073 --- !EnergyTerms iteration_state : {dtset: 42, } comment : Components of total free energy in Hartree kinetic : 4.39160342036490E-01 hartree : 1.55766950193149E-01 xc : -2.70899696349233E-01 Ewald energy : -1.41864873974033E-01 psp_core : 3.54915045825276E-04 local_psp : -6.02389498130798E-01 non_local_psp : -6.09614902620314E-02 total_energy : -4.80833351440630E-01 total_energy_eV : -1.30841408987413E+01 band_energy : -2.69917896111328E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 7.96751909E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 7.96751909E-06 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 7.96751909E-06 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -2.3441E-01 GPa] - sigma(1 1)= 2.34412465E-01 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 2.34412465E-01 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 2.34412465E-01 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 51 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 51, } dimensions: {natom: 2, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 3905, } cutoff_energies: {ecut: 30.0, pawecutdg: -1.0, } electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 2, optcell: 0, iscf: 7, paral_kgb: 0, } ... 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/buildbot/ABINIT/alps_gnu_9.3_serial/trunk_beauty/tests/Psps_for_tests/Pseudodojo_nc_sr_04_pw_standard_psp8/H.psp8 - pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_serial/trunk_beauty/tests/Psps_for_tests/Pseudodojo_nc_sr_04_pw_standard_psp8/H.psp8 - H ONCVPSP-3.3.0 r_core= 1.00957 0.90680 - 1.00000 1.00000 171101 znucl, zion, pspdat 8 -1012 1 4 300 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well 2.99000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg nproj 2 1 extension_switch 1 pspatm : epsatm= 0.35491505 --- l ekb(1:nproj) --> 0 -1.665338 -0.519510 1 -0.275071 pspatm: atomic psp has been read and splines computed 1.41966018E+00 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 7809.000 7809.000 ================================================================================ === [ionmov= 2] Broyden-Fletcher-Goldfard-Shanno method (forces) ================================================================================ --- Iteration: ( 1/10) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 51, itime: 1, icycle: 1, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {toldff: 5.00E-05, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.1301052754941 -1.130E+00 2.706E-05 7.645E+01 1.008E-02 1.008E-02 ETOT 2 -1.1387806621334 -8.675E-03 5.745E-09 9.439E-01 3.151E-02 2.143E-02 ETOT 3 -1.1389395749729 -1.589E-04 2.039E-06 2.846E-01 4.025E-03 1.741E-02 ETOT 4 -1.1389514742617 -1.190E-05 8.924E-08 1.800E-03 1.178E-03 1.859E-02 ETOT 5 -1.1389515575638 -8.330E-08 2.855E-10 4.837E-05 7.456E-05 1.851E-02 ETOT 6 -1.1389515584798 -9.160E-10 8.597E-12 1.222E-06 1.567E-05 1.850E-02 ETOT 7 -1.1389515585194 -3.968E-11 3.163E-13 1.773E-08 2.726E-06 1.850E-02 At SCF step 7, forces are converged : for the second time, max diff in force= 2.726E-06 < toldff= 5.000E-05 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.78640637E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 6.19799915E-06 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 6.19799915E-06 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 51, itime: 1, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 10.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 10.0000000, ] lattice_lengths: [ 10.00000, 10.00000, 10.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0000000E+03 convergence: {deltae: -3.968E-11, res2: 1.773E-08, residm: 3.163E-13, diffor: 2.726E-06, } etotal : -1.13895156E+00 entropy : 0.00000000E+00 fermie : -3.73652122E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -1.78640637E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 6.19799915E-06, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 6.19799915E-06, ] pressure_GPa: 5.3625E-02 xred : - [ -7.0000E-02, 0.0000E+00, 0.0000E+00, H] - [ 7.0000E-02, 0.0000E+00, 0.0000E+00, H] cartesian_forces: # hartree/bohr - [ -1.85003643E-02, -0.00000000E+00, -0.00000000E+00, ] - [ 1.85003643E-02, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 1.85003643E-02, max: 1.85003643E-02, mean: 1.85003643E-02, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.47069031 2 2.00000 1.47069031 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] -7.00000000000000E-01 0.00000000000000E+00 0.00000000000000E+00 7.00000000000000E-01 0.00000000000000E+00 0.00000000000000E+00 Reduced coordinates (xred) -7.00000000000000E-02 0.00000000000000E+00 0.00000000000000E+00 7.00000000000000E-02 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.85004E-02 1.06812E-02 (free atoms) -1.85003643077616E-02 -0.00000000000000E+00 -0.00000000000000E+00 1.85003643077616E-02 -0.00000000000000E+00 -0.00000000000000E+00 Gradient of E wrt nuclear positions in reduced coordinates (gred) 1.85003643077616E-01 0.00000000000000E+00 0.00000000000000E+00 -1.85003643077616E-01 -0.00000000000000E+00 -0.00000000000000E+00 Total energy (etotal) [Ha]= -1.13895155851945E+00 --- Iteration: ( 2/10) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 51, itime: 2, icycle: 1, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {toldff: 5.00E-05, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.1393800743180 -1.139E+00 1.576E-10 6.790E-02 1.407E-02 4.429E-03 ETOT 2 -1.1393839587986 -3.884E-06 2.235E-12 1.511E-03 6.162E-04 5.046E-03 ETOT 3 -1.1393840452051 -8.641E-08 1.189E-09 2.976E-04 1.299E-04 5.175E-03 ETOT 4 -1.1393840547123 -9.507E-09 7.752E-11 6.695E-06 2.911E-05 5.146E-03 ETOT 5 -1.1393840548508 -1.384E-10 1.642E-13 9.886E-08 1.332E-06 5.148E-03 At SCF step 5, forces are converged : for the second time, max diff in force= 1.332E-06 < toldff= 5.000E-05 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.01746265E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 6.36406014E-06 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 6.36406014E-06 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 51, itime: 2, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 10.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 10.0000000, ] lattice_lengths: [ 10.00000, 10.00000, 10.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0000000E+03 convergence: {deltae: -1.384E-10, res2: 9.886E-08, residm: 1.642E-13, diffor: 1.332E-06, } etotal : -1.13938405E+00 entropy : 0.00000000E+00 fermie : -3.70340805E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 1.01746265E-06, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 6.36406014E-06, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 6.36406014E-06, ] pressure_GPa: -1.3480E-01 xred : - [ -7.1850E-02, 0.0000E+00, 0.0000E+00, H] - [ 7.1850E-02, 0.0000E+00, 0.0000E+00, H] cartesian_forces: # hartree/bohr - [ -5.14770376E-03, -0.00000000E+00, -0.00000000E+00, ] - [ 5.14770376E-03, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 5.14770376E-03, max: 5.14770376E-03, mean: 5.14770376E-03, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.45581350 2 2.00000 1.45581350 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] -7.18500364307762E-01 0.00000000000000E+00 0.00000000000000E+00 7.18500364307762E-01 0.00000000000000E+00 0.00000000000000E+00 Reduced coordinates (xred) -7.18500364307762E-02 0.00000000000000E+00 0.00000000000000E+00 7.18500364307762E-02 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (fcart) [Ha/bohr]; max,rms= 5.14770E-03 2.97203E-03 (free atoms) -5.14770376329780E-03 -0.00000000000000E+00 -0.00000000000000E+00 5.14770376329780E-03 -0.00000000000000E+00 -0.00000000000000E+00 Gradient of E wrt nuclear positions in reduced coordinates (gred) 5.14770376329780E-02 0.00000000000000E+00 0.00000000000000E+00 -5.14770376329780E-02 -0.00000000000000E+00 -0.00000000000000E+00 Total energy (etotal) [Ha]= -1.13938405485078E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-4.32496E-04 Relative =-3.79660E-04 --- Iteration: ( 3/10) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 51, itime: 3, icycle: 1, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {toldff: 5.00E-05, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.1394229145770 -1.139E+00 2.093E-11 1.001E-02 5.008E-03 1.395E-04 ETOT 2 -1.1394234745395 -5.600E-07 3.213E-13 2.203E-04 2.402E-04 3.797E-04 ETOT 3 -1.1394234868286 -1.229E-08 1.686E-10 4.312E-05 4.884E-05 4.285E-04 ETOT 4 -1.1394234881709 -1.342E-09 1.099E-11 9.753E-07 1.088E-05 4.177E-04 At SCF step 4, forces are converged : for the second time, max diff in force= 1.088E-05 < toldff= 5.000E-05 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 7.96450722E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 6.42678448E-06 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 6.42678448E-06 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 51, itime: 3, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 10.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 10.0000000, ] lattice_lengths: [ 10.00000, 10.00000, 10.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0000000E+03 convergence: {deltae: -1.342E-09, res2: 9.753E-07, residm: 1.099E-11, diffor: 1.088E-05, } etotal : -1.13942349E+00 entropy : 0.00000000E+00 fermie : -3.69095710E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 7.96450722E-06, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 6.42678448E-06, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 6.42678448E-06, ] pressure_GPa: -2.0416E-01 xred : - [ -7.2563E-02, 0.0000E+00, 0.0000E+00, H] - [ 7.2563E-02, 0.0000E+00, 0.0000E+00, H] cartesian_forces: # hartree/bohr - [ -4.17665929E-04, -0.00000000E+00, -0.00000000E+00, ] - [ 4.17665929E-04, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 4.17665929E-04, max: 4.17665929E-04, mean: 4.17665929E-04, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.44850659 2 2.00000 1.44850659 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] -7.25632605455683E-01 0.00000000000000E+00 0.00000000000000E+00 7.25632605455683E-01 0.00000000000000E+00 0.00000000000000E+00 Reduced coordinates (xred) -7.25632605455682E-02 0.00000000000000E+00 0.00000000000000E+00 7.25632605455682E-02 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (fcart) [Ha/bohr]; max,rms= 4.17666E-04 2.41140E-04 (free atoms) -4.17665928651484E-04 -0.00000000000000E+00 -0.00000000000000E+00 4.17665928651484E-04 -0.00000000000000E+00 -0.00000000000000E+00 Gradient of E wrt nuclear positions in reduced coordinates (gred) 4.17665928651484E-03 0.00000000000000E+00 0.00000000000000E+00 -4.17665928651484E-03 -0.00000000000000E+00 -0.00000000000000E+00 Total energy (etotal) [Ha]= -1.13942348817089E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-3.94333E-05 Relative =-3.46087E-05 At Broyd/MD step 3, gradients are converged : max grad (force/stress) = 4.1767E-04 < tolmxf= 5.0000E-04 ha/bohr (free atoms) ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 10.988E-12; max= 10.988E-12 reduced coordinates (array xred) for 2 atoms -0.072563260546 0.000000000000 0.000000000000 0.072563260546 0.000000000000 0.000000000000 rms dE/dt= 2.4114E-03; max dE/dt= 4.1767E-03; dE/dt below (all hartree) 1 0.004176659287 0.000000000000 0.000000000000 2 -0.004176659287 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 -0.38398823661693 0.00000000000000 0.00000000000000 2 0.38398823661693 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 -0.00041766592865 -0.00000000000000 -0.00000000000000 2 0.00041766592865 -0.00000000000000 -0.00000000000000 frms,max,avg= 2.4113954E-04 4.1766593E-04 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.02147724377636 -0.00000000000000 -0.00000000000000 2 0.02147724377636 -0.00000000000000 -0.00000000000000 frms,max,avg= 1.2399892E-02 2.1477244E-02 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.000000000000 10.000000000000 10.000000000000 bohr = 5.291772085900 5.291772085900 5.291772085900 angstroms prteigrs : about to open file tbase2_2o_DS51_EIG Fermi (or HOMO) energy (hartree) = -0.36910 Average Vxc (hartree)= -0.07369 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.36910 --- !EnergyTerms iteration_state : {dtset: 51, itime: 3, icycle: 1, } comment : Components of total free energy in Hartree kinetic : 1.04595054094855E+00 hartree : 7.24589361257259E-01 xc : -6.39760744792425E-01 Ewald energy : 1.26144069533739E-01 psp_core : 1.41966018330111E-03 local_psp : -2.21452254433891E+00 non_local_psp : -1.83243830962401E-01 total_energy : -1.13942348817089E+00 total_energy_eV : -3.10052899157182E+01 band_energy : -7.38191419132650E-01 ... rms coord change= 1.4799E-03 atom, delta coord (reduced): 1 -0.002563260546 0.000000000000 0.000000000000 2 0.002563260546 0.000000000000 0.000000000000 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 7.96450722E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 6.42678448E-06 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 6.42678448E-06 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -2.0416E-01 GPa] - sigma(1 1)= 2.34323853E-01 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 1.89082496E-01 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 1.89082496E-01 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 52 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 52, } dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 2, nspinor: 1, nspden: 2, mpw: 3905, } cutoff_energies: {ecut: 30.0, pawecutdg: -1.0, } electrons: {nelect: 1.00000000E+00, charge: 0.00000000E+00, occopt: 2.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... 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 3.54915046E-01 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 7809.000 7809.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 52, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {toldfe: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -0.48100148044708 -4.810E-01 9.262E-05 4.311E+00 ETOT 2 -0.48101343491964 -1.195E-05 3.761E-12 4.487E-01 ETOT 3 -0.48101473912427 -1.304E-06 1.834E-08 8.394E-03 ETOT 4 -0.48101478040603 -4.128E-08 1.984E-10 6.664E-05 ETOT 5 -0.48101478048449 -7.846E-11 5.386E-12 6.366E-07 At SCF step 5, etot is converged : for the second time, diff in etot= 7.846E-11 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 7.30652436E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 7.30652436E-06 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 7.30652436E-06 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 52, } comment : Summary of ground state results lattice_vectors: - [ 10.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 10.0000000, ] lattice_lengths: [ 10.00000, 10.00000, 10.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0000000E+03 convergence: {deltae: -7.846E-11, res2: 6.366E-07, residm: 5.386E-12, diffor: null, } etotal : -4.81014780E-01 entropy : 0.00000000E+00 fermie : -2.70002669E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 7.30652436E-06, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 7.30652436E-06, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 7.30652436E-06, ] pressure_GPa: -2.1497E-01 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H] cartesian_forces: # hartree/bohr - [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, } ... Integrated electronic and magnetization densities in atomic spheres: --------------------------------------------------------------------- Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment. Atom Radius up_density dn_density Total(up+dn) Diff(up-dn) 1 2.00000 0.711854 0.000000 0.711854 0.711854 --------------------------------------------------------------------- Sum: 0.711854 0.000000 0.711854 0.711854 Total magnetization (from the atomic spheres): 0.711854 Total magnetization (exact up - dn): 1.000000 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 30.710E-13; max= 53.859E-13 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 = 5.291772085900 5.291772085900 5.291772085900 angstroms prteigrs : about to open file tbase2_2o_DS52_EIG Fermi (or HOMO) energy (hartree) = -0.27000 Average Vxc (hartree)= -0.06749 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) -0.27000 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) -0.11071 --- !EnergyTerms iteration_state : {dtset: 52, } comment : Components of total free energy in Hartree kinetic : 4.39946380210116E-01 hartree : 1.55912436981993E-01 xc : -2.71046514265947E-01 Ewald energy : -1.41864873974033E-01 psp_core : 3.54915045825276E-04 local_psp : -6.03023782836443E-01 non_local_psp : -6.12933416460018E-02 total_energy : -4.81014780484490E-01 total_energy_eV : -1.30890778340971E+01 band_energy : -2.70002668964550E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 7.30652436E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 7.30652436E-06 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 7.30652436E-06 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -2.1497E-01 GPa] - sigma(1 1)= 2.14965332E-01 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 2.14965332E-01 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 2.14965332E-01 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 61 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 61, } dimensions: {natom: 2, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 4922, } cutoff_energies: {ecut: 35.0, pawecutdg: -1.0, } electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 2, optcell: 0, iscf: 7, paral_kgb: 0, } ... 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/buildbot/ABINIT/alps_gnu_9.3_serial/trunk_beauty/tests/Psps_for_tests/Pseudodojo_nc_sr_04_pw_standard_psp8/H.psp8 - pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_serial/trunk_beauty/tests/Psps_for_tests/Pseudodojo_nc_sr_04_pw_standard_psp8/H.psp8 - H ONCVPSP-3.3.0 r_core= 1.00957 0.90680 - 1.00000 1.00000 171101 znucl, zion, pspdat 8 -1012 1 4 300 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well 2.99000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg nproj 2 1 extension_switch 1 pspatm : epsatm= 0.35491505 --- l ekb(1:nproj) --> 0 -1.665338 -0.519510 1 -0.275071 pspatm: atomic psp has been read and splines computed 1.41966018E+00 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 9843.000 9843.000 ================================================================================ === [ionmov= 2] Broyden-Fletcher-Goldfard-Shanno method (forces) ================================================================================ --- Iteration: ( 1/10) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 61, itime: 1, icycle: 1, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {toldff: 5.00E-05, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.1302066921019 -1.130E+00 6.831E-05 9.644E+01 1.038E-02 1.038E-02 ETOT 2 -1.1389113674788 -8.705E-03 8.929E-09 1.176E+00 3.170E-02 2.133E-02 ETOT 3 -1.1390716279033 -1.603E-04 2.103E-06 3.563E-01 4.024E-03 1.730E-02 ETOT 4 -1.1390835507206 -1.192E-05 8.949E-08 2.292E-03 1.175E-03 1.848E-02 ETOT 5 -1.1390836324273 -8.171E-08 2.652E-10 7.699E-05 7.045E-05 1.841E-02 ETOT 6 -1.1390836338159 -1.389E-09 1.231E-11 1.712E-06 1.870E-05 1.839E-02 ETOT 7 -1.1390836338623 -4.641E-11 3.764E-13 3.043E-08 2.940E-06 1.839E-02 At SCF step 7, forces are converged : for the second time, max diff in force= 2.940E-06 < toldff= 5.000E-05 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.82935907E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 5.37536687E-06 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 5.37536687E-06 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 61, itime: 1, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 10.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 10.0000000, ] lattice_lengths: [ 10.00000, 10.00000, 10.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0000000E+03 convergence: {deltae: -4.641E-11, res2: 3.043E-08, residm: 3.764E-13, diffor: 2.940E-06, } etotal : -1.13908363E+00 entropy : 0.00000000E+00 fermie : -3.73671573E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -1.82935907E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 5.37536687E-06, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 5.37536687E-06, ] pressure_GPa: 7.3973E-02 xred : - [ -7.0000E-02, 0.0000E+00, 0.0000E+00, H] - [ 7.0000E-02, 0.0000E+00, 0.0000E+00, H] cartesian_forces: # hartree/bohr - [ -1.83901362E-02, -0.00000000E+00, -0.00000000E+00, ] - [ 1.83901362E-02, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 1.83901362E-02, max: 1.83901362E-02, mean: 1.83901362E-02, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.46942487 2 2.00000 1.46942487 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] -7.00000000000000E-01 0.00000000000000E+00 0.00000000000000E+00 7.00000000000000E-01 0.00000000000000E+00 0.00000000000000E+00 Reduced coordinates (xred) -7.00000000000000E-02 0.00000000000000E+00 0.00000000000000E+00 7.00000000000000E-02 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.83901E-02 1.06176E-02 (free atoms) -1.83901362325462E-02 -0.00000000000000E+00 -0.00000000000000E+00 1.83901362325462E-02 -0.00000000000000E+00 -0.00000000000000E+00 Gradient of E wrt nuclear positions in reduced coordinates (gred) 1.83901362325462E-01 0.00000000000000E+00 0.00000000000000E+00 -1.83901362325462E-01 -0.00000000000000E+00 -0.00000000000000E+00 Total energy (etotal) [Ha]= -1.13908363386231E+00 --- Iteration: ( 2/10) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 61, itime: 2, icycle: 1, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {toldff: 5.00E-05, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.1395075987463 -1.140E+00 1.712E-10 8.636E-02 1.413E-02 4.263E-03 ETOT 2 -1.1395115412350 -3.942E-06 2.609E-12 1.879E-03 7.833E-04 5.046E-03 ETOT 3 -1.1395116283724 -8.714E-08 1.217E-09 3.727E-04 1.316E-04 5.178E-03 ETOT 4 -1.1395116378954 -9.523E-09 7.803E-11 8.591E-06 2.898E-05 5.149E-03 ETOT 5 -1.1395116380334 -1.379E-10 1.661E-13 1.236E-07 1.228E-06 5.150E-03 At SCF step 5, forces are converged : for the second time, max diff in force= 1.228E-06 < toldff= 5.000E-05 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 4.65306303E-07 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 5.56661293E-06 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 5.56661293E-06 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 61, itime: 2, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 10.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 10.0000000, ] lattice_lengths: [ 10.00000, 10.00000, 10.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0000000E+03 convergence: {deltae: -1.379E-10, res2: 1.236E-07, residm: 1.661E-13, diffor: 1.228E-06, } etotal : -1.13951164E+00 entropy : 0.00000000E+00 fermie : -3.70380018E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 4.65306303E-07, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 5.56661293E-06, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 5.56661293E-06, ] pressure_GPa: -1.1375E-01 xred : - [ -7.1839E-02, 0.0000E+00, 0.0000E+00, H] - [ 7.1839E-02, 0.0000E+00, 0.0000E+00, H] cartesian_forces: # hartree/bohr - [ -5.15003734E-03, -0.00000000E+00, -0.00000000E+00, ] - [ 5.15003734E-03, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 5.15003734E-03, max: 5.15003734E-03, mean: 5.15003734E-03, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.45510352 2 2.00000 1.45510352 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] -7.18390136232546E-01 0.00000000000000E+00 0.00000000000000E+00 7.18390136232546E-01 0.00000000000000E+00 0.00000000000000E+00 Reduced coordinates (xred) -7.18390136232546E-02 0.00000000000000E+00 0.00000000000000E+00 7.18390136232546E-02 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (fcart) [Ha/bohr]; max,rms= 5.15004E-03 2.97338E-03 (free atoms) -5.15003733912000E-03 -0.00000000000000E+00 -0.00000000000000E+00 5.15003733912000E-03 -0.00000000000000E+00 -0.00000000000000E+00 Gradient of E wrt nuclear positions in reduced coordinates (gred) 5.15003733912000E-02 0.00000000000000E+00 0.00000000000000E+00 -5.15003733912000E-02 -0.00000000000000E+00 -0.00000000000000E+00 Total energy (etotal) [Ha]= -1.13951163803336E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-4.28004E-04 Relative =-3.75674E-04 --- Iteration: ( 3/10) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 61, itime: 3, icycle: 1, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {toldff: 5.00E-05, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.1395506022304 -1.140E+00 2.349E-11 1.295E-02 5.071E-03 7.893E-05 ETOT 2 -1.1395511802216 -5.780E-07 3.813E-13 2.791E-04 2.985E-04 3.775E-04 ETOT 3 -1.1395511928210 -1.260E-08 1.754E-10 5.497E-05 4.984E-05 4.273E-04 ETOT 4 -1.1395511941898 -1.369E-09 1.125E-11 1.270E-06 1.092E-05 4.164E-04 At SCF step 4, forces are converged : for the second time, max diff in force= 1.092E-05 < toldff= 5.000E-05 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 7.42560531E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 5.63935636E-06 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 5.63935636E-06 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 61, itime: 3, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 10.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 10.0000000, ] lattice_lengths: [ 10.00000, 10.00000, 10.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0000000E+03 convergence: {deltae: -1.369E-09, res2: 1.270E-06, residm: 1.125E-11, diffor: 1.092E-05, } etotal : -1.13955119E+00 entropy : 0.00000000E+00 fermie : -3.69131053E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 7.42560531E-06, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 5.63935636E-06, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 5.63935636E-06, ] pressure_GPa: -1.8343E-01 xred : - [ -7.2554E-02, 0.0000E+00, 0.0000E+00, H] - [ 7.2554E-02, 0.0000E+00, 0.0000E+00, H] cartesian_forces: # hartree/bohr - [ -4.16382859E-04, -0.00000000E+00, -0.00000000E+00, ] - [ 4.16382859E-04, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 4.16382859E-04, max: 4.16382859E-04, mean: 4.16382859E-04, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.44941636 2 2.00000 1.44941636 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] -7.25543397626699E-01 0.00000000000000E+00 0.00000000000000E+00 7.25543397626699E-01 0.00000000000000E+00 0.00000000000000E+00 Reduced coordinates (xred) -7.25543397626699E-02 0.00000000000000E+00 0.00000000000000E+00 7.25543397626699E-02 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (fcart) [Ha/bohr]; max,rms= 4.16383E-04 2.40399E-04 (free atoms) -4.16382859435327E-04 -0.00000000000000E+00 -0.00000000000000E+00 4.16382859435327E-04 -0.00000000000000E+00 -0.00000000000000E+00 Gradient of E wrt nuclear positions in reduced coordinates (gred) 4.16382859435327E-03 0.00000000000000E+00 0.00000000000000E+00 -4.16382859435327E-03 -0.00000000000000E+00 -0.00000000000000E+00 Total energy (etotal) [Ha]= -1.13955119418977E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-3.95562E-05 Relative =-3.47127E-05 At Broyd/MD step 3, gradients are converged : max grad (force/stress) = 4.1638E-04 < tolmxf= 5.0000E-04 ha/bohr (free atoms) ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 11.255E-12; max= 11.255E-12 reduced coordinates (array xred) for 2 atoms -0.072554339763 0.000000000000 0.000000000000 0.072554339763 0.000000000000 0.000000000000 rms dE/dt= 2.4040E-03; max dE/dt= 4.1638E-03; dE/dt below (all hartree) 1 0.004163828594 0.000000000000 0.000000000000 2 -0.004163828594 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 -0.38394102986700 0.00000000000000 0.00000000000000 2 0.38394102986700 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 -0.00041638285944 -0.00000000000000 -0.00000000000000 2 0.00041638285944 -0.00000000000000 -0.00000000000000 frms,max,avg= 2.4039876E-04 4.1638286E-04 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.02141126571004 -0.00000000000000 -0.00000000000000 2 0.02141126571004 -0.00000000000000 -0.00000000000000 frms,max,avg= 1.2361800E-02 2.1411266E-02 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.000000000000 10.000000000000 10.000000000000 bohr = 5.291772085900 5.291772085900 5.291772085900 angstroms prteigrs : about to open file tbase2_2o_DS61_EIG Fermi (or HOMO) energy (hartree) = -0.36913 Average Vxc (hartree)= -0.07368 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.36913 --- !EnergyTerms iteration_state : {dtset: 61, itime: 3, icycle: 1, } comment : Components of total free energy in Hartree kinetic : 1.04649054895818E+00 hartree : 7.24758428912776E-01 xc : -6.39850732137196E-01 Ewald energy : 1.26227638089985E-01 psp_core : 1.41966018330111E-03 local_psp : -2.21511560469069E+00 non_local_psp : -1.83481133506124E-01 total_energy : -1.13955119418977E+00 total_energy_eV : -3.10087649732192E+01 band_energy : -7.38262106737880E-01 ... rms coord change= 1.4747E-03 atom, delta coord (reduced): 1 -0.002554339763 0.000000000000 0.000000000000 2 0.002554339763 0.000000000000 0.000000000000 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 7.42560531E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 5.63935636E-06 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 5.63935636E-06 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -1.8343E-01 GPa] - sigma(1 1)= 2.18468814E-01 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 1.65915564E-01 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 1.65915564E-01 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 62 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 62, } dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 2, nspinor: 1, nspden: 2, mpw: 4922, } cutoff_energies: {ecut: 35.0, pawecutdg: -1.0, } electrons: {nelect: 1.00000000E+00, charge: 0.00000000E+00, occopt: 2.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... 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 3.54915046E-01 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 9843.000 9843.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 62, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {toldfe: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -0.48105328211632 -4.811E-01 1.677E-04 5.198E+00 ETOT 2 -0.48106928512414 -1.600E-05 4.627E-12 5.821E-01 ETOT 3 -0.48107059478025 -1.310E-06 1.897E-08 8.625E-03 ETOT 4 -0.48107063405750 -3.928E-08 1.468E-10 7.770E-05 ETOT 5 -0.48107063411577 -5.827E-11 5.864E-12 1.004E-06 At SCF step 5, etot is converged : for the second time, diff in etot= 5.827E-11 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 7.00636196E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 7.00636196E-06 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 7.00636196E-06 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 62, } comment : Summary of ground state results lattice_vectors: - [ 10.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 10.0000000, ] lattice_lengths: [ 10.00000, 10.00000, 10.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0000000E+03 convergence: {deltae: -5.827E-11, res2: 1.004E-06, residm: 5.864E-12, diffor: null, } etotal : -4.81070634E-01 entropy : 0.00000000E+00 fermie : -2.70027436E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 7.00636196E-06, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 7.00636196E-06, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 7.00636196E-06, ] pressure_GPa: -2.0613E-01 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H] cartesian_forces: # hartree/bohr - [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, } ... Integrated electronic and magnetization densities in atomic spheres: --------------------------------------------------------------------- Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment. Atom Radius up_density dn_density Total(up+dn) Diff(up-dn) 1 2.00000 0.712276 0.000000 0.712276 0.712276 --------------------------------------------------------------------- Sum: 0.712276 0.000000 0.712276 0.712276 Total magnetization (from the atomic spheres): 0.712276 Total magnetization (exact up - dn): 1.000000 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 30.620E-13; max= 58.639E-13 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 = 5.291772085900 5.291772085900 5.291772085900 angstroms prteigrs : about to open file tbase2_2o_DS62_EIG Fermi (or HOMO) energy (hartree) = -0.27003 Average Vxc (hartree)= -0.06748 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) -0.27003 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) -0.11070 --- !EnergyTerms iteration_state : {dtset: 62, } comment : Components of total free energy in Hartree kinetic : 4.40213157123320E-01 hartree : 1.55959557633589E-01 xc : -2.71094598758210E-01 Ewald energy : -1.41864873974033E-01 psp_core : 3.54915045825276E-04 local_psp : -6.03240363348227E-01 non_local_psp : -6.13984278380311E-02 total_energy : -4.81070634115766E-01 total_energy_eV : -1.30905976886977E+01 band_energy : -2.70027436295159E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 7.00636196E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 7.00636196E-06 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 7.00636196E-06 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -2.0613E-01 GPa] - sigma(1 1)= 2.06134251E-01 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 2.06134251E-01 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 2.06134251E-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 bs_loband11 0 bs_loband12 0 0 bs_loband21 0 bs_loband22 0 0 bs_loband31 0 bs_loband32 0 0 bs_loband41 0 bs_loband42 0 0 bs_loband51 0 bs_loband52 0 0 bs_loband61 0 bs_loband62 0 0 diemac 2.00000000E+00 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 -1.1182883137E+00 etotal12 -4.7393103688E-01 etotal21 -1.1325211211E+00 etotal22 -4.7860857539E-01 etotal31 -1.1374371581E+00 etotal32 -4.8027186429E-01 etotal41 -1.1389569555E+00 etotal42 -4.8083335144E-01 etotal51 -1.1394234882E+00 etotal52 -4.8101478048E-01 etotal61 -1.1395511942E+00 etotal62 -4.8107063412E-01 fcart11 -6.8897457355E-05 -0.0000000000E+00 -0.0000000000E+00 6.8897457355E-05 -0.0000000000E+00 -0.0000000000E+00 fcart12 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 fcart21 -2.8017654499E-05 -0.0000000000E+00 -0.0000000000E+00 2.8017654499E-05 -0.0000000000E+00 -0.0000000000E+00 fcart22 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 fcart31 -1.4890171685E-05 -0.0000000000E+00 -0.0000000000E+00 1.4890171685E-05 -0.0000000000E+00 -0.0000000000E+00 fcart32 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 fcart41 -4.3533808356E-04 -0.0000000000E+00 -0.0000000000E+00 4.3533808356E-04 -0.0000000000E+00 -0.0000000000E+00 fcart42 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 fcart51 -4.1766592865E-04 -0.0000000000E+00 -0.0000000000E+00 4.1766592865E-04 -0.0000000000E+00 -0.0000000000E+00 fcart52 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 fcart61 -4.1638285944E-04 -0.0000000000E+00 -0.0000000000E+00 4.1638285944E-04 -0.0000000000E+00 -0.0000000000E+00 fcart62 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 - fftalg 312 ionmov11 2 ionmov12 0 ionmov21 2 ionmov22 0 ionmov31 2 ionmov32 0 ionmov41 2 ionmov42 0 ionmov51 2 ionmov52 0 ionmov61 2 ionmov62 0 istwfk 2 ixc -1012 jdtset 11 12 21 22 31 32 41 42 51 52 61 62 kptopt 0 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 1 ntime21 10 ntime22 1 ntime31 10 ntime32 1 ntime41 10 ntime42 1 ntime51 10 ntime52 1 ntime61 10 ntime62 1 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 optforces11 1 optforces12 2 optforces21 1 optforces22 2 optforces31 1 optforces32 2 optforces41 1 optforces42 2 optforces51 1 optforces52 2 optforces61 1 optforces62 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 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 spinat22 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 spinat32 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 spinat42 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 spinat52 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 spinat62 0.0000000000E+00 0.0000000000E+00 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and wall times (sec), - as well as % of the total time and number of calls - - cpu_time = 13.7, wall_time = 13.8 - - routine cpu % wall % number of calls Gflops Speedup Efficacity - (-1=no count) - xc:pot/=fourdp 4.269 31.3 4.269 30.9 165 -1.00 1.00 1.00 - fourwf%(pot) 1.412 10.3 1.419 10.3 1070 -1.00 1.00 1.00 - ewald 1.340 9.8 1.345 9.7 27 -1.00 1.00 1.00 - fourdp 1.080 7.9 1.094 7.9 831 -1.00 0.99 0.99 - stress 1.060 7.8 1.066 7.7 27 -1.00 0.99 0.99 - ewald2 (+vdw_dftd) 0.866 6.3 0.872 6.3 27 -1.00 0.99 0.99 - symrhg(no FFT) 0.498 3.6 0.495 3.6 198 -1.00 1.01 1.01 - forces 0.383 2.8 0.384 2.8 114 -1.00 1.00 1.00 - pspini 0.366 2.7 0.365 2.6 12 -1.00 1.00 1.00 - invars2 0.343 2.5 0.343 2.5 12 -1.00 1.00 1.00 - nonlop(apply) 0.143 1.0 0.144 1.0 1070 -1.00 0.99 0.99 - timing timab 0.140 1.0 0.140 1.0 11 -1.00 1.00 1.00 - abinit(2) 0.105 0.8 0.105 0.8 1 -1.00 1.00 1.00 - fourwf%(den) 0.095 0.7 0.095 0.7 138 -1.00 1.00 1.00 - setsym 0.069 0.5 0.072 0.5 12 -1.00 0.96 0.96 - others (114) 0.146 1.1 0.142 1.0 -1 -1.00 1.03 1.03 - - subtotal 12.315 90.2 12.350 89.3 1.00 1.00 ================================================================================ Suggested references for the acknowledgment of ABINIT usage. The users of ABINIT have little formal obligations with respect to the ABINIT group (those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt). However, it is common practice in the scientific literature, to acknowledge the efforts of people that have made the research possible. In this spirit, please find below suggested citations of work written by ABINIT developers, corresponding to implementations inside of ABINIT that you have used in the present run. Note also that it will be of great value to readers of publications presenting these results, to read papers enabling them to understand the theoretical formalism and details of the ABINIT implementation. For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments. - - [1] Libxc: A library of exchange and correlation functionals for density functional theory. - M.A.L. Marques, M.J.T. Oliveira, T. Burnus, Computer Physics Communications 183, 2227 (2012). - Comment: to be cited when LibXC is used (negative value of ixc) - Strong suggestion to cite this paper. - DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#marques2012 - - [2] The Abinit project: Impact, environment and recent developments. - Computer Phys. Comm. 248, 107042 (2020). - X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken, - J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval, - G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier, - J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras, - D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet, - W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins, - H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon, - S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent, - M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig - Comment: the fifth generic paper describing the ABINIT project. - Note that a version of this paper, that is not formatted for Computer Phys. Comm. - is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf . - The licence allows the authors to put it on the Web. - DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020 - - [3] Optimized norm-conserving Vanderbilt pseudopotentials. - D.R. Hamann, Phys. Rev. B 88, 085117 (2013). - Comment: Some pseudopotential generated using the ONCVPSP code were used. - DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#hamann2013 - - [4] ABINIT: Overview, and focus on selected capabilities - J. Chem. Phys. 152, 124102 (2020). - A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet, - J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval, - G.Brunin, D.Caliste, M.Cote, - J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras, - D.R.Hamann, G.Hautier, F.Jollet, G. Jomard, - A.Martin, - H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes, - S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent, - M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze. - Comment: a global overview of ABINIT, with focus on selected capabilities . - Note that a version of this paper, that is not formatted for J. Chem. Phys - is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf . - The licence allows the authors to put it on the Web. - DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020 - - [5] Recent developments in the ABINIT software package. - Computer Phys. Comm. 205, 106 (2016). - X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt, - C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval - D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro, - B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi, - Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux, - A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins, - M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese, - A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent, - M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor, - B.Xu, A.Zhou, J.W.Zwanziger. - Comment: the fourth generic paper describing the ABINIT project. - Note that a version of this paper, that is not formatted for Computer Phys. Comm. - is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf . - The licence allows the authors to put it on the Web. - DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016 - - Proc. 0 individual time (sec): cpu= 13.7 wall= 13.8 ================================================================================ Calculation completed. .Delivered 27 WARNINGs and 22 COMMENTs to log file. +Overall time at end (sec) : cpu= 13.7 wall= 13.8