.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_3/tbase2_3.abi - output file -> tbase2_3.abo - root for input files -> tbase2_3i - root for output files -> tbase2_3o 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 = 24 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 = 376 nfft = 13824 nkpt = 1 ================================================================================ P This job should need less than 4.285 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.008 Mbytes ; DEN or POT disk file : 0.107 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 = 24 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 = 376 nfft = 13824 nkpt = 1 ================================================================================ P This job should need less than 6.387 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.013 Mbytes ; DEN or POT disk file : 0.213 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 = 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 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 = 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 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 = 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 = 1277 nfft = 46656 nkpt = 1 ================================================================================ P This job should need less than 13.305 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.021 Mbytes ; DEN or POT disk file : 0.358 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 = 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 = 1277 nfft = 46656 nkpt = 1 ================================================================================ P This job should need less than 20.415 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.041 Mbytes ; DEN or POT disk file : 0.714 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 = 40 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 = 2070 nfft = 64000 nkpt = 1 ================================================================================ P This job should need less than 18.137 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.034 Mbytes ; DEN or POT disk file : 0.490 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 = 40 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 = 2070 nfft = 64000 nkpt = 1 ================================================================================ P This job should need less than 27.893 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.065 Mbytes ; DEN or POT disk file : 0.979 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 = 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 = 3094 nfft = 110592 nkpt = 1 ================================================================================ P This job should need less than 30.858 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.049 Mbytes ; DEN or POT disk file : 0.846 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 = 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 = 3094 nfft = 110592 nkpt = 1 ================================================================================ P This job should need less than 47.722 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.096 Mbytes ; DEN or POT disk file : 1.690 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 = 4415 nfft = 157464 nkpt = 1 ================================================================================ P This job should need less than 43.715 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.069 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 = 4415 nfft = 157464 nkpt = 1 ================================================================================ P This job should need less than 67.731 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.137 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 -------- acell11 8.0000000000E+00 8.0000000000E+00 8.0000000000E+00 Bohr acell12 8.0000000000E+00 8.0000000000E+00 8.0000000000E+00 Bohr acell21 1.0000000000E+01 1.0000000000E+01 1.0000000000E+01 Bohr acell22 1.0000000000E+01 1.0000000000E+01 1.0000000000E+01 Bohr acell31 1.2000000000E+01 1.2000000000E+01 1.2000000000E+01 Bohr acell32 1.2000000000E+01 1.2000000000E+01 1.2000000000E+01 Bohr acell41 1.4000000000E+01 1.4000000000E+01 1.4000000000E+01 Bohr acell42 1.4000000000E+01 1.4000000000E+01 1.4000000000E+01 Bohr acell51 1.6000000000E+01 1.6000000000E+01 1.6000000000E+01 Bohr acell52 1.6000000000E+01 1.6000000000E+01 1.6000000000E+01 Bohr acell61 1.8000000000E+01 1.8000000000E+01 1.8000000000E+01 Bohr acell62 1.8000000000E+01 1.8000000000E+01 1.8000000000E+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 ecut 1.00000000E+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 24 24 24 ngfft12 24 24 24 ngfft21 30 30 30 ngfft22 30 30 30 ngfft31 36 36 36 ngfft32 36 36 36 ngfft41 40 40 40 ngfft42 40 40 40 ngfft51 48 48 48 ngfft52 48 48 48 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 1.0000000000E+00 symafm11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 symafm12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 symafm21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 symafm22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 symafm31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 symafm32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 symafm41 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 symafm42 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 symafm51 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 symafm52 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 symafm61 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 symafm62 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 symrel11 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 1 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0.0000000000E+00 0.0000000000E+00 4.3750000000E-02 0.0000000000E+00 0.0000000000E+00 xred52 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 xred61 -3.8888888889E-02 0.0000000000E+00 0.0000000000E+00 3.8888888889E-02 0.0000000000E+00 0.0000000000E+00 xred62 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 znucl 1.00000 ================================================================================ chkinp: Checking input parameters for consistency, jdtset= 11. chkinp: Checking input parameters for consistency, jdtset= 12. chkinp: Checking input parameters for consistency, jdtset= 21. chkinp: Checking input parameters for consistency, jdtset= 22. chkinp: Checking input parameters for consistency, jdtset= 31. chkinp: Checking input parameters for consistency, jdtset= 32. chkinp: Checking input parameters for consistency, jdtset= 41. chkinp: Checking input parameters for consistency, jdtset= 42. chkinp: Checking input parameters for consistency, jdtset= 51. chkinp: Checking input parameters for consistency, jdtset= 52. chkinp: Checking input parameters for consistency, jdtset= 61. chkinp: Checking input parameters for consistency, jdtset= 62. ================================================================================ == DATASET 11 ================================================================== - 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: 376, } 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)= 8.0000000 0.0000000 0.0000000 G(1)= 0.1250000 0.0000000 0.0000000 R(2)= 0.0000000 8.0000000 0.0000000 G(2)= 0.0000000 0.1250000 0.0000000 R(3)= 0.0000000 0.0000000 8.0000000 G(3)= 0.0000000 0.0000000 0.1250000 Unit cell volume ucvol= 5.1200000E+02 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= 24 24 24 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 751.000 751.000 ================================================================================ === [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 -1.1208287419091 -1.121E+00 2.727E-06 9.647E+00 6.992E-03 6.992E-03 ETOT 2 -1.1280126502419 -7.184E-03 1.001E-09 1.565E-01 3.548E-02 4.247E-02 ETOT 3 -1.1282369482663 -2.243E-04 2.070E-06 3.126E-02 5.950E-03 3.652E-02 ETOT 4 -1.1282478775397 -1.093E-05 5.296E-09 1.123E-04 1.274E-03 3.779E-02 ETOT 5 -1.1282479485295 -7.099E-08 3.152E-11 1.515E-06 1.061E-04 3.769E-02 ETOT 6 -1.1282479485819 -5.248E-11 2.114E-13 1.011E-08 3.093E-06 3.768E-02 ETOT 7 -1.1282479485851 -3.169E-12 1.201E-14 8.138E-11 8.285E-07 3.768E-02 At SCF step 7, forces are converged : for the second time, max diff in force= 8.285E-07 < toldff= 5.000E-05 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 2.30924867E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.09754863E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.09754863E-04 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 11, itime: 1, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 8.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 8.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 8.0000000, ] lattice_lengths: [ 8.00000, 8.00000, 8.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 5.1200000E+02 convergence: {deltae: -3.169E-12, res2: 8.138E-11, residm: 1.201E-14, diffor: 8.285E-07, } etotal : -1.12824795E+00 entropy : 0.00000000E+00 fermie : -3.78440719E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 2.30924867E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 1.09754863E-04, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 1.09754863E-04, ] pressure_GPa: -2.3792E+00 xred : - [ -8.7500E-02, 0.0000E+00, 0.0000E+00, H] - [ 8.7500E-02, 0.0000E+00, 0.0000E+00, H] cartesian_forces: # hartree/bohr - [ -3.76846267E-02, -0.00000000E+00, -0.00000000E+00, ] - [ 3.76846267E-02, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 3.76846267E-02, max: 3.76846267E-02, mean: 3.76846267E-02, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.41497655 2 2.00000 1.41497655 ---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) -8.75000000000000E-02 0.00000000000000E+00 0.00000000000000E+00 8.75000000000000E-02 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.76846E-02 2.17572E-02 (free atoms) -3.76846266955721E-02 -0.00000000000000E+00 -0.00000000000000E+00 3.76846266955721E-02 -0.00000000000000E+00 -0.00000000000000E+00 Gradient of E wrt nuclear positions in reduced coordinates (gred) 3.01477013564577E-01 0.00000000000000E+00 0.00000000000000E+00 -3.01477013564577E-01 -0.00000000000000E+00 -0.00000000000000E+00 Total energy (etotal) [Ha]= -1.12824794858511E+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 -1.1301269044034 -1.130E+00 2.208E-10 4.572E-02 2.316E-02 1.453E-02 ETOT 2 -1.1301496531151 -2.275E-05 2.681E-13 1.049E-03 1.014E-03 1.351E-02 ETOT 3 -1.1301506128951 -9.598E-07 5.515E-10 1.534E-04 4.225E-04 1.394E-02 ETOT 4 -1.1301506674686 -5.457E-08 1.897E-11 4.542E-06 7.564E-05 1.386E-02 ETOT 5 -1.1301506677068 -2.383E-10 1.039E-13 1.647E-08 9.977E-07 1.386E-02 ETOT 6 -1.1301506677071 -3.084E-13 1.076E-15 2.100E-10 3.085E-08 1.386E-02 At SCF step 6, forces are converged : for the second time, max diff in force= 3.085E-08 < toldff= 5.000E-05 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 9.78358555E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.10149625E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.10149625E-04 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 11, itime: 2, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 8.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 8.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 8.0000000, ] lattice_lengths: [ 8.00000, 8.00000, 8.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 5.1200000E+02 convergence: {deltae: -3.084E-13, res2: 2.100E-10, residm: 1.076E-15, diffor: 3.085E-08, } etotal : -1.13015067E+00 entropy : 0.00000000E+00 fermie : -3.72513465E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 9.78358555E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 1.10149625E-04, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 1.10149625E-04, ] pressure_GPa: -3.1200E+00 xred : - [ -9.2211E-02, 0.0000E+00, 0.0000E+00, H] - [ 9.2211E-02, 0.0000E+00, 0.0000E+00, H] cartesian_forces: # hartree/bohr - [ -1.38604060E-02, -0.00000000E+00, -0.00000000E+00, ] - [ 1.38604060E-02, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 1.38604060E-02, max: 1.38604060E-02, mean: 1.38604060E-02, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.37873537 2 2.00000 1.37873537 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] -7.37684626695572E-01 0.00000000000000E+00 0.00000000000000E+00 7.37684626695572E-01 0.00000000000000E+00 0.00000000000000E+00 Reduced coordinates (xred) -9.22105783369465E-02 0.00000000000000E+00 0.00000000000000E+00 9.22105783369465E-02 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.38604E-02 8.00231E-03 (free atoms) -1.38604059672890E-02 -0.00000000000000E+00 -0.00000000000000E+00 1.38604059672890E-02 -0.00000000000000E+00 -0.00000000000000E+00 Gradient of E wrt nuclear positions in reduced coordinates (gred) 1.10883247738312E-01 0.00000000000000E+00 0.00000000000000E+00 -1.10883247738312E-01 -0.00000000000000E+00 -0.00000000000000E+00 Total energy (etotal) [Ha]= -1.13015066770713E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-1.90272E-03 Relative =-1.68502E-03 --- 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 -1.1304980739669 -1.130E+00 7.739E-11 1.495E-02 1.087E-02 2.989E-03 ETOT 2 -1.1305054476067 -7.374E-06 7.982E-14 3.363E-04 5.643E-04 2.425E-03 ETOT 3 -1.1305057511668 -3.036E-07 1.747E-10 4.812E-05 2.322E-04 2.657E-03 ETOT 4 -1.1305057679484 -1.678E-08 5.956E-12 1.485E-06 4.067E-05 2.616E-03 ETOT 5 -1.1305057680284 -8.000E-11 4.051E-14 5.133E-09 5.941E-07 2.617E-03 At SCF step 5, forces are converged : for the second time, max diff in force= 5.941E-07 < toldff= 5.000E-05 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.36227500E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.10732658E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.10732658E-04 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 11, itime: 3, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 8.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 8.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 8.0000000, ] lattice_lengths: [ 8.00000, 8.00000, 8.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 5.1200000E+02 convergence: {deltae: -8.000E-11, res2: 5.133E-09, residm: 4.051E-14, diffor: 5.941E-07, } etotal : -1.13050577E+00 entropy : 0.00000000E+00 fermie : -3.69264648E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 1.36227500E-04, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 1.10732658E-04, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 1.10732658E-04, ] pressure_GPa: -3.5079E+00 xred : - [ -9.4951E-02, 0.0000E+00, 0.0000E+00, H] - [ 9.4951E-02, 0.0000E+00, 0.0000E+00, H] cartesian_forces: # hartree/bohr - [ -2.61690051E-03, -0.00000000E+00, -0.00000000E+00, ] - [ 2.61690051E-03, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 2.61690051E-03, max: 2.61690051E-03, mean: 2.61690051E-03, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.35962974 2 2.00000 1.35962974 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] -7.59608711041646E-01 0.00000000000000E+00 0.00000000000000E+00 7.59608711041646E-01 0.00000000000000E+00 0.00000000000000E+00 Reduced coordinates (xred) -9.49510888802058E-02 0.00000000000000E+00 0.00000000000000E+00 9.49510888802058E-02 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.61690E-03 1.51087E-03 (free atoms) -2.61690050733383E-03 -0.00000000000000E+00 -0.00000000000000E+00 2.61690050733383E-03 -0.00000000000000E+00 -0.00000000000000E+00 Gradient of E wrt nuclear positions in reduced coordinates (gred) 2.09352040586707E-02 0.00000000000000E+00 0.00000000000000E+00 -2.09352040586707E-02 -0.00000000000000E+00 -0.00000000000000E+00 Total energy (etotal) [Ha]= -1.13050576802840E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-3.55100E-04 Relative =-3.14157E-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 -1.1305198260676 -1.131E+00 3.978E-12 7.922E-04 2.297E-03 3.202E-04 ETOT 2 -1.1305202166009 -3.905E-07 4.070E-15 1.774E-05 1.328E-04 1.874E-04 ETOT 3 -1.1305202326771 -1.608E-08 9.206E-12 2.498E-06 5.315E-05 2.406E-04 ETOT 4 -1.1305202335452 -8.681E-10 3.077E-13 7.995E-08 9.173E-06 2.314E-04 ETOT 5 -1.1305202335496 -4.367E-12 2.228E-15 2.586E-10 1.376E-07 2.315E-04 At SCF step 5, forces are converged : for the second time, max diff in force= 1.376E-07 < toldff= 5.000E-05 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.44681286E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.10898314E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.10898314E-04 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 11, itime: 4, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 8.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 8.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 8.0000000, ] lattice_lengths: [ 8.00000, 8.00000, 8.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 5.1200000E+02 convergence: {deltae: -4.367E-12, res2: 2.586E-10, residm: 2.228E-15, diffor: 1.376E-07, } etotal : -1.13052023E+00 entropy : 0.00000000E+00 fermie : -3.68527998E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 1.44681286E-04, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 1.10898314E-04, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 1.10898314E-04, ] pressure_GPa: -3.5941E+00 xred : - [ -9.5589E-02, 0.0000E+00, 0.0000E+00, H] - [ 9.5589E-02, 0.0000E+00, 0.0000E+00, H] cartesian_forces: # hartree/bohr - [ -2.31535784E-04, -0.00000000E+00, -0.00000000E+00, ] - [ 2.31535784E-04, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 2.31535784E-04, max: 2.31535784E-04, mean: 2.31535784E-04, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.34833069 2 2.00000 1.34833069 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] -7.64711492167373E-01 0.00000000000000E+00 0.00000000000000E+00 7.64711492167373E-01 0.00000000000000E+00 0.00000000000000E+00 Reduced coordinates (xred) -9.55889365209217E-02 0.00000000000000E+00 0.00000000000000E+00 9.55889365209217E-02 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.31536E-04 1.33677E-04 (free atoms) -2.31535783520085E-04 -0.00000000000000E+00 -0.00000000000000E+00 2.31535783520085E-04 -0.00000000000000E+00 -0.00000000000000E+00 Gradient of E wrt nuclear positions in reduced coordinates (gred) 1.85228626816068E-03 0.00000000000000E+00 0.00000000000000E+00 -1.85228626816068E-03 -0.00000000000000E+00 -0.00000000000000E+00 Total energy (etotal) [Ha]= -1.13052023354956E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-1.44655E-05 Relative =-1.27955E-05 At Broyd/MD step 4, gradients are converged : max grad (force/stress) = 2.3154E-04 < tolmxf= 5.0000E-04 ha/bohr (free atoms) ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 22.284E-16; max= 22.284E-16 reduced coordinates (array xred) for 2 atoms -0.095588936521 0.000000000000 0.000000000000 0.095588936521 0.000000000000 0.000000000000 rms dE/dt= 1.0694E-03; max dE/dt= 1.8523E-03; dE/dt below (all hartree) 1 0.001852286268 0.000000000000 0.000000000000 2 -0.001852286268 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 -0.40466789280182 0.00000000000000 0.00000000000000 2 0.40466789280182 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 -0.00023153578352 -0.00000000000000 -0.00000000000000 2 0.00023153578352 -0.00000000000000 -0.00000000000000 frms,max,avg= 1.3367725E-04 2.3153578E-04 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.01190604769143 -0.00000000000000 -0.00000000000000 2 0.01190604769143 -0.00000000000000 -0.00000000000000 frms,max,avg= 6.8739598E-03 1.1906048E-02 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 8.000000000000 8.000000000000 8.000000000000 bohr = 4.233417668720 4.233417668720 4.233417668720 angstroms prteigrs : about to open file tbase2_3o_DS11_EIG Fermi (or HOMO) energy (hartree) = -0.36853 Average Vxc (hartree)= -0.12358 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.36853 --- !EnergyTerms iteration_state : {dtset: 11, itime: 4, icycle: 1, } comment : Components of total free energy in Hartree kinetic : 9.07875773340844E-01 hartree : 5.35588937385211E-01 xc : -6.04641547557621E-01 Ewald energy : -4.53912701311104E-02 psp_core : 2.77277379550997E-03 local_psp : -1.78235506094968E+00 non_local_psp : -1.44369839432717E-01 total_energy : -1.13052023354956E+00 total_energy_eV : -3.07630200366140E+01 band_energy : -7.37055995942828E-01 ... rms coord change= 4.6701E-03 atom, delta coord (reduced): 1 -0.008088936521 0.000000000000 0.000000000000 2 0.008088936521 0.000000000000 0.000000000000 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.44681286E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.10898314E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.10898314E-04 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -3.5941E+00 GPa] - sigma(1 1)= 4.25666968E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 3.26274050E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 3.26274050E+00 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: 376, } 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)= 8.0000000 0.0000000 0.0000000 G(1)= 0.1250000 0.0000000 0.0000000 R(2)= 0.0000000 8.0000000 0.0000000 G(2)= 0.0000000 0.1250000 0.0000000 R(3)= 0.0000000 0.0000000 8.0000000 G(3)= 0.0000000 0.0000000 0.1250000 Unit cell volume ucvol= 5.1200000E+02 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= 24 24 24 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 751.000 751.000 ================================================================================ --- !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 -0.48426479485464 -4.843E-01 1.108E-05 9.420E-01 ETOT 2 -0.48429346747585 -2.867E-05 7.763E-11 4.693E-02 ETOT 3 -0.48429554653917 -2.079E-06 5.060E-09 3.016E-03 ETOT 4 -0.48429570850224 -1.620E-07 4.322E-10 1.744E-05 ETOT 5 -0.48429570902762 -5.254E-10 3.820E-11 1.297E-07 At SCF step 5, etot is converged : for the second time, diff in etot= 5.254E-10 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 7.24577345E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 7.24577345E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 7.24577345E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 12, } comment : Summary of ground state results lattice_vectors: - [ 8.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 8.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 8.0000000, ] lattice_lengths: [ 8.00000, 8.00000, 8.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 5.1200000E+02 convergence: {deltae: -5.254E-10, res2: 1.297E-07, residm: 3.820E-11, diffor: null, } etotal : -4.84295709E-01 entropy : 0.00000000E+00 fermie : -2.80438265E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 7.24577345E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 7.24577345E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 7.24577345E-05, ] pressure_GPa: -2.1318E+00 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 0.662031 0.000000 0.662031 0.662031 --------------------------------------------------------------------- Sum: 0.662031 0.000000 0.662031 0.662031 Total magnetization (from the atomic spheres): 0.662031 Total magnetization (exact up - dn): 1.000000 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 19.480E-12; max= 38.198E-12 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= 8.000000000000 8.000000000000 8.000000000000 bohr = 4.233417668720 4.233417668720 4.233417668720 angstroms prteigrs : about to open file tbase2_3o_DS12_EIG Fermi (or HOMO) energy (hartree) = -0.28044 Average Vxc (hartree)= -0.10477 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) -0.28044 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) -0.13545 --- !EnergyTerms iteration_state : {dtset: 12, } comment : Components of total free energy in Hartree kinetic : 3.66159480954636E-01 hartree : 1.07330269635399E-01 xc : -2.51598298571361E-01 Ewald energy : -1.77331092467539E-01 psp_core : 6.93193448877493E-04 local_psp : -4.82025751659354E-01 non_local_psp : -4.75235103682822E-02 total_energy : -4.84295709027623E-01 total_energy_eV : -1.31783564401015E+01 band_energy : -2.80438265056022E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 7.24577345E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 7.24577345E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 7.24577345E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -2.1318E+00 GPa] - sigma(1 1)= 2.13177979E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 2.13177979E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 2.13177979E+00 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: 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 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: 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 -1.1094662760139 -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: 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: -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: 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 -1.1181341125748 -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: 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: -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: 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 -1.1182837424475 -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: 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: -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: 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 -1.1182882721555 -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: 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: -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_3o_DS21_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: 21, 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 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: 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: 22, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {toldfe: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -0.47392512431104 -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: 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: -1.141E-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_3o_DS22_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: 22, } 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 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: 1277, } 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)= 12.0000000 0.0000000 0.0000000 G(1)= 0.0833333 0.0000000 0.0000000 R(2)= 0.0000000 12.0000000 0.0000000 G(2)= 0.0000000 0.0833333 0.0000000 R(3)= 0.0000000 0.0000000 12.0000000 G(3)= 0.0000000 0.0000000 0.0833333 Unit cell volume ucvol= 1.7280000E+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)= 10.000 => boxcut(ratio)= 2.10744 1.41966018E+00 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 2553.000 2553.000 ================================================================================ === [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 -1.1080020295876 -1.108E+00 4.710E-06 2.640E+01 3.470E-03 3.470E-03 ETOT 2 -1.1155493428560 -7.547E-03 1.302E-09 3.869E-01 3.011E-02 2.664E-02 ETOT 3 -1.1156546912271 -1.053E-04 9.516E-07 9.831E-02 3.302E-03 2.334E-02 ETOT 4 -1.1156643203795 -9.629E-06 5.151E-08 2.481E-03 1.008E-03 2.435E-02 ETOT 5 -1.1156643470688 -2.669E-08 1.619E-11 3.599E-05 1.873E-05 2.433E-02 ETOT 6 -1.1156643471799 -1.111E-10 4.551E-14 1.276E-06 8.301E-07 2.433E-02 At SCF step 6, forces are converged : for the second time, max diff in force= 8.301E-07 < toldff= 5.000E-05 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -3.53693605E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.73993506E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.73993506E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 31, itime: 1, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 12.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 12.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 12.0000000, ] lattice_lengths: [ 12.00000, 12.00000, 12.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.7280000E+03 convergence: {deltae: -1.111E-10, res2: 1.276E-06, residm: 4.551E-14, diffor: 8.301E-07, } etotal : -1.11566435E+00 entropy : 0.00000000E+00 fermie : -3.69172180E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -3.53693605E-06, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 1.73993506E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 1.73993506E-05, ] pressure_GPa: -3.0658E-01 xred : - [ -5.8333E-02, 0.0000E+00, 0.0000E+00, H] - [ 5.8333E-02, 0.0000E+00, 0.0000E+00, H] cartesian_forces: # hartree/bohr - [ -2.43270995E-02, -0.00000000E+00, -0.00000000E+00, ] - [ 2.43270995E-02, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 2.43270995E-02, max: 2.43270995E-02, mean: 2.43270995E-02, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.45641626 2 2.00000 1.45641626 ---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) -5.83333333333333E-02 0.00000000000000E+00 0.00000000000000E+00 5.83333333333333E-02 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.43271E-02 1.40453E-02 (free atoms) -2.43270995262746E-02 -0.00000000000000E+00 -0.00000000000000E+00 2.43270995262746E-02 -0.00000000000000E+00 -0.00000000000000E+00 Gradient of E wrt nuclear positions in reduced coordinates (gred) 2.91925194315295E-01 0.00000000000000E+00 0.00000000000000E+00 -2.91925194315295E-01 -0.00000000000000E+00 -0.00000000000000E+00 Total energy (etotal) [Ha]= -1.11566434717985E+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 -1.1164343495004 -1.116E+00 7.571E-11 2.867E-02 1.640E-02 7.931E-03 ETOT 2 -1.1164387337384 -4.384E-06 7.797E-13 1.034E-03 3.616E-05 7.895E-03 ETOT 3 -1.1164388097846 -7.605E-08 6.653E-11 1.776E-04 1.107E-04 8.006E-03 ETOT 4 -1.1164388210405 -1.126E-08 7.556E-11 2.509E-06 3.416E-05 7.971E-03 ETOT 5 -1.1164388211777 -1.372E-10 6.610E-14 5.342E-08 1.504E-06 7.973E-03 At SCF step 5, forces are converged : for the second time, max diff in force= 1.504E-06 < toldff= 5.000E-05 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.06654474E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.68795129E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.68795129E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 31, itime: 2, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 12.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 12.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 12.0000000, ] lattice_lengths: [ 12.00000, 12.00000, 12.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.7280000E+03 convergence: {deltae: -1.372E-10, res2: 5.342E-08, residm: 6.610E-14, diffor: 1.504E-06, } etotal : -1.11643882E+00 entropy : 0.00000000E+00 fermie : -3.64751477E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 1.06654474E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 1.68795129E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 1.68795129E-05, ] pressure_GPa: -4.3567E-01 xred : - [ -6.0361E-02, 0.0000E+00, 0.0000E+00, H] - [ 6.0361E-02, 0.0000E+00, 0.0000E+00, H] cartesian_forces: # hartree/bohr - [ -7.97285075E-03, -0.00000000E+00, -0.00000000E+00, ] - [ 7.97285075E-03, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 7.97285075E-03, max: 7.97285075E-03, mean: 7.97285075E-03, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.43670079 2 2.00000 1.43670079 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] -7.24327099526275E-01 0.00000000000000E+00 0.00000000000000E+00 7.24327099526275E-01 0.00000000000000E+00 0.00000000000000E+00 Reduced coordinates (xred) -6.03605916271895E-02 0.00000000000000E+00 0.00000000000000E+00 6.03605916271895E-02 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (fcart) [Ha/bohr]; max,rms= 7.97285E-03 4.60313E-03 (free atoms) -7.97285075366971E-03 -0.00000000000000E+00 -0.00000000000000E+00 7.97285075366971E-03 -0.00000000000000E+00 -0.00000000000000E+00 Gradient of E wrt nuclear positions in reduced coordinates (gred) 9.56742090440365E-02 0.00000000000000E+00 0.00000000000000E+00 -9.56742090440365E-02 -0.00000000000000E+00 -0.00000000000000E+00 Total energy (etotal) [Ha]= -1.11643882117770E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-7.74474E-04 Relative =-6.93941E-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 -1.1165424487676 -1.117E+00 1.813E-11 6.637E-03 7.050E-03 9.233E-04 ETOT 2 -1.1165434518389 -1.003E-06 1.795E-13 2.357E-04 1.353E-05 9.098E-04 ETOT 3 -1.1165434689140 -1.708E-08 1.486E-11 4.063E-05 5.160E-05 9.613E-04 ETOT 4 -1.1165434713995 -2.486E-09 1.700E-11 5.226E-07 1.589E-05 9.455E-04 ETOT 5 -1.1165434714366 -3.709E-11 1.743E-14 1.220E-08 8.764E-07 9.463E-04 At SCF step 5, forces are converged : for the second time, max diff in force= 8.764E-07 < toldff= 5.000E-05 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.70520098E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.66666689E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.66666689E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 31, itime: 3, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 12.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 12.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 12.0000000, ] lattice_lengths: [ 12.00000, 12.00000, 12.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.7280000E+03 convergence: {deltae: -3.709E-11, res2: 1.220E-08, residm: 1.743E-14, diffor: 8.764E-07, } etotal : -1.11654347E+00 entropy : 0.00000000E+00 fermie : -3.62663124E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 1.70520098E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 1.66666689E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 1.66666689E-05, ] pressure_GPa: -4.9413E-01 xred : - [ -6.1349E-02, 0.0000E+00, 0.0000E+00, H] - [ 6.1349E-02, 0.0000E+00, 0.0000E+00, H] cartesian_forces: # hartree/bohr - [ -9.46330248E-04, -0.00000000E+00, -0.00000000E+00, ] - [ 9.46330248E-04, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 9.46330248E-04, max: 9.46330248E-04, mean: 9.46330248E-04, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.42337049 2 2.00000 1.42337049 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] -7.36186790331367E-01 0.00000000000000E+00 0.00000000000000E+00 7.36186790331367E-01 0.00000000000000E+00 0.00000000000000E+00 Reduced coordinates (xred) -6.13488991942806E-02 0.00000000000000E+00 0.00000000000000E+00 6.13488991942806E-02 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (fcart) [Ha/bohr]; max,rms= 9.46330E-04 5.46364E-04 (free atoms) -9.46330248405415E-04 -0.00000000000000E+00 -0.00000000000000E+00 9.46330248405415E-04 -0.00000000000000E+00 -0.00000000000000E+00 Gradient of E wrt nuclear positions in reduced coordinates (gred) 1.13559629808650E-02 0.00000000000000E+00 0.00000000000000E+00 -1.13559629808650E-02 -0.00000000000000E+00 -0.00000000000000E+00 Total energy (etotal) [Ha]= -1.11654347143659E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-1.04650E-04 Relative =-9.37314E-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 -1.1165450302058 -1.117E+00 3.213E-13 1.187E-04 9.057E-04 4.062E-05 ETOT 2 -1.1165450481345 -1.793E-08 3.151E-15 4.194E-06 2.850E-06 3.777E-05 ETOT 3 -1.1165450484406 -3.061E-10 2.646E-13 7.288E-07 6.902E-06 4.467E-05 At SCF step 3, forces are converged : for the second time, max diff in force= 6.902E-06 < toldff= 5.000E-05 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.78855304E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.66431733E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.66431733E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 31, itime: 4, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 12.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 12.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 12.0000000, ] lattice_lengths: [ 12.00000, 12.00000, 12.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.7280000E+03 convergence: {deltae: -3.061E-10, res2: 7.288E-07, residm: 2.646E-13, diffor: 6.902E-06, } etotal : -1.11654505E+00 entropy : 0.00000000E+00 fermie : -3.62373518E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 1.78855304E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 1.66431733E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 1.66431733E-05, ] pressure_GPa: -5.0184E-01 xred : - [ -6.1482E-02, 0.0000E+00, 0.0000E+00, H] - [ 6.1482E-02, 0.0000E+00, 0.0000E+00, H] cartesian_forces: # hartree/bohr - [ -4.46674173E-05, -0.00000000E+00, -0.00000000E+00, ] - [ 4.46674173E-05, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 4.46674173E-05, max: 4.46674173E-05, mean: 4.46674173E-05, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.42234219 2 2.00000 1.42234219 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] -7.37784050901116E-01 0.00000000000000E+00 0.00000000000000E+00 7.37784050901116E-01 0.00000000000000E+00 0.00000000000000E+00 Reduced coordinates (xred) -6.14820042417597E-02 0.00000000000000E+00 0.00000000000000E+00 6.14820042417597E-02 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (fcart) [Ha/bohr]; max,rms= 4.46674E-05 2.57887E-05 (free atoms) -4.46674173365741E-05 -0.00000000000000E+00 -0.00000000000000E+00 4.46674173365741E-05 -0.00000000000000E+00 -0.00000000000000E+00 Gradient of E wrt nuclear positions in reduced coordinates (gred) 5.36009008038889E-04 0.00000000000000E+00 0.00000000000000E+00 -5.36009008038889E-04 -0.00000000000000E+00 -0.00000000000000E+00 Total energy (etotal) [Ha]= -1.11654504844065E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-1.57700E-06 Relative =-1.41240E-06 At Broyd/MD step 4, gradients are converged : max grad (force/stress) = 4.4667E-05 < tolmxf= 5.0000E-04 ha/bohr (free atoms) ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 26.460E-14; max= 26.460E-14 reduced coordinates (array xred) for 2 atoms -0.061482004242 0.000000000000 0.000000000000 0.061482004242 0.000000000000 0.000000000000 rms dE/dt= 3.0946E-04; max dE/dt= 5.3601E-04; dE/dt below (all hartree) 1 0.000536009008 0.000000000000 0.000000000000 2 -0.000536009008 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 -0.39041850459808 0.00000000000000 0.00000000000000 2 0.39041850459808 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 -0.00004466741734 -0.00000000000000 -0.00000000000000 2 0.00004466741734 -0.00000000000000 -0.00000000000000 frms,max,avg= 2.5788745E-05 4.4667417E-05 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00229689075691 -0.00000000000000 -0.00000000000000 2 0.00229689075691 -0.00000000000000 -0.00000000000000 frms,max,avg= 1.3261105E-03 2.2968908E-03 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 12.000000000000 12.000000000000 12.000000000000 bohr = 6.350126503080 6.350126503080 6.350126503080 angstroms prteigrs : about to open file tbase2_3o_DS31_EIG Fermi (or HOMO) energy (hartree) = -0.36237 Average Vxc (hartree)= -0.04795 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.36237 --- !EnergyTerms iteration_state : {dtset: 31, itime: 4, icycle: 1, } comment : Components of total free energy in Hartree kinetic : 9.92928698942612E-01 hartree : 7.93165962624380E-01 xc : -6.31217950917128E-01 Ewald energy : 2.07520527359897E-01 psp_core : 8.21562606077028E-04 local_psp : -2.32521009578637E+00 non_local_psp : -1.54553753270113E-01 total_energy : -1.11654504844065E+00 total_energy_eV : -3.03827359101007E+01 band_energy : -7.24747035906787E-01 ... rms coord change= 1.8179E-03 atom, delta coord (reduced): 1 -0.003148670908 0.000000000000 0.000000000000 2 0.003148670908 0.000000000000 0.000000000000 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.78855304E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.66431733E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.66431733E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -5.0184E-01 GPa] - sigma(1 1)= 5.26210382E-01 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 4.89658982E-01 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 4.89658982E-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: 1277, } 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)= 12.0000000 0.0000000 0.0000000 G(1)= 0.0833333 0.0000000 0.0000000 R(2)= 0.0000000 12.0000000 0.0000000 G(2)= 0.0000000 0.0833333 0.0000000 R(3)= 0.0000000 0.0000000 12.0000000 G(3)= 0.0000000 0.0000000 0.0833333 Unit cell volume ucvol= 1.7280000E+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)= 10.000 => boxcut(ratio)= 2.10744 3.54915046E-01 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 2553.000 2553.000 ================================================================================ --- !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 -0.47158317312614 -4.716E-01 8.530E-06 1.039E+01 ETOT 2 -0.47158862449093 -5.451E-06 1.015E-11 1.418E-01 ETOT 3 -0.47158906128396 -4.368E-07 9.103E-09 1.666E-02 ETOT 4 -0.47158917506448 -1.138E-07 2.165E-09 1.101E-04 At SCF step 4, etot is converged : for the second time, diff in etot= 1.138E-07 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 7.11908161E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 7.11908161E-06 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 7.11908161E-06 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 32, } comment : Summary of ground state results lattice_vectors: - [ 12.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 12.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 12.0000000, ] lattice_lengths: [ 12.00000, 12.00000, 12.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.7280000E+03 convergence: {deltae: -1.138E-07, res2: 1.101E-04, residm: 2.165E-09, diffor: null, } etotal : -4.71589175E-01 entropy : 0.00000000E+00 fermie : -2.63395572E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 7.11908161E-06, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 7.11908161E-06, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 7.11908161E-06, ] pressure_GPa: -2.0945E-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 0.719340 0.000000 0.719340 0.719340 --------------------------------------------------------------------- Sum: 0.719340 0.000000 0.719340 0.719340 Total magnetization (from the atomic spheres): 0.719340 Total magnetization (exact up - dn): 1.000000 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 11.353E-10; max= 21.647E-10 reduced coordinates (array xred) for 1 atoms 0.000000000000 0.000000000000 0.000000000000 rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 -0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 12.000000000000 12.000000000000 12.000000000000 bohr = 6.350126503080 6.350126503080 6.350126503080 angstroms prteigrs : about to open file tbase2_3o_DS32_EIG Fermi (or HOMO) energy (hartree) = -0.26340 Average Vxc (hartree)= -0.04546 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) -0.26340 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) -0.10024 --- !EnergyTerms iteration_state : {dtset: 32, } comment : Components of total free energy in Hartree kinetic : 4.27686229145718E-01 hartree : 1.76440663515456E-01 xc : -2.70569292131234E-01 Ewald energy : -1.18220728311694E-01 psp_core : 2.05390651519257E-04 local_psp : -6.34969391189653E-01 non_local_psp : -5.21620467445924E-02 total_energy : -4.71589175064481E-01 total_energy_eV : -1.28325940669003E+01 band_energy : -2.63395572236201E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 7.11908161E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 7.11908161E-06 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 7.11908161E-06 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -2.0945E-01 GPa] - sigma(1 1)= 2.09450577E-01 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 2.09450577E-01 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 2.09450577E-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: 2070, } 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)= 14.0000000 0.0000000 0.0000000 G(1)= 0.0714286 0.0000000 0.0000000 R(2)= 0.0000000 14.0000000 0.0000000 G(2)= 0.0000000 0.0714286 0.0000000 R(3)= 0.0000000 0.0000000 14.0000000 G(3)= 0.0000000 0.0000000 0.0714286 Unit cell volume ucvol= 2.7440000E+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= 40 40 40 ecut(hartree)= 10.000 => boxcut(ratio)= 2.00709 1.41966018E+00 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 4139.000 4139.000 ================================================================================ === [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 -1.1080198682662 -1.108E+00 5.709E-06 3.041E+01 2.936E-03 2.936E-03 ETOT 2 -1.1155397418098 -7.520E-03 1.549E-09 3.960E-01 2.945E-02 2.651E-02 ETOT 3 -1.1156402873571 -1.005E-04 8.201E-07 9.519E-02 3.126E-03 2.339E-02 ETOT 4 -1.1156489622291 -8.675E-06 4.663E-08 3.802E-03 9.181E-04 2.430E-02 ETOT 5 -1.1156489836448 -2.142E-08 8.491E-11 7.894E-05 1.777E-05 2.432E-02 ETOT 6 -1.1156489837373 -9.242E-11 8.741E-13 2.024E-06 3.623E-06 2.432E-02 At SCF step 6, forces are converged : for the second time, max diff in force= 3.623E-06 < toldff= 5.000E-05 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -2.47526390E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.06150765E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.06150765E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 41, itime: 1, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 14.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 14.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 14.0000000, ] lattice_lengths: [ 14.00000, 14.00000, 14.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 2.7440000E+03 convergence: {deltae: -9.242E-11, res2: 2.024E-06, residm: 8.741E-13, diffor: 3.623E-06, } etotal : -1.11564898E+00 entropy : 0.00000000E+00 fermie : -3.70313961E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -2.47526390E-06, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 1.06150765E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 1.06150765E-05, ] pressure_GPa: -1.8393E-01 xred : - [ -5.0000E-02, 0.0000E+00, 0.0000E+00, H] - [ 5.0000E-02, 0.0000E+00, 0.0000E+00, H] cartesian_forces: # hartree/bohr - [ -2.43182123E-02, -0.00000000E+00, -0.00000000E+00, ] - [ 2.43182123E-02, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 2.43182123E-02, max: 2.43182123E-02, mean: 2.43182123E-02, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.45030328 2 2.00000 1.45030328 ---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) -5.00000000000000E-02 0.00000000000000E+00 0.00000000000000E+00 5.00000000000000E-02 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.43182E-02 1.40401E-02 (free atoms) -2.43182123196379E-02 -0.00000000000000E+00 -0.00000000000000E+00 2.43182123196379E-02 -0.00000000000000E+00 -0.00000000000000E+00 Gradient of E wrt nuclear positions in reduced coordinates (gred) 3.40454972474930E-01 0.00000000000000E+00 0.00000000000000E+00 -3.40454972474930E-01 -0.00000000000000E+00 -0.00000000000000E+00 Total energy (etotal) [Ha]= -1.11564898373725E+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 -1.1164206762920 -1.116E+00 9.725E-11 3.293E-02 1.630E-02 8.022E-03 ETOT 2 -1.1164245581415 -3.882E-06 9.283E-13 1.421E-03 5.739E-05 7.965E-03 ETOT 3 -1.1164246215193 -6.338E-08 6.632E-11 2.399E-04 9.889E-05 8.063E-03 ETOT 4 -1.1164246314994 -9.980E-09 5.969E-12 3.621E-06 3.131E-05 8.032E-03 ETOT 5 -1.1164246315717 -7.230E-11 3.908E-14 6.210E-08 7.029E-07 8.033E-03 At SCF step 5, forces are converged : for the second time, max diff in force= 7.029E-07 < toldff= 5.000E-05 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 6.40843877E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.02844620E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.02844620E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 41, itime: 2, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 14.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 14.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 14.0000000, ] lattice_lengths: [ 14.00000, 14.00000, 14.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 2.7440000E+03 convergence: {deltae: -7.230E-11, res2: 6.210E-08, residm: 3.908E-14, diffor: 7.029E-07, } etotal : -1.11642463E+00 entropy : 0.00000000E+00 fermie : -3.65865917E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 6.40843877E-06, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 1.02844620E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 1.02844620E-05, ] pressure_GPa: -2.6457E-01 xred : - [ -5.1737E-02, 0.0000E+00, 0.0000E+00, H] - [ 5.1737E-02, 0.0000E+00, 0.0000E+00, H] cartesian_forces: # hartree/bohr - [ -8.03277618E-03, -0.00000000E+00, -0.00000000E+00, ] - [ 8.03277618E-03, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 8.03277618E-03, max: 8.03277618E-03, mean: 8.03277618E-03, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.43714153 2 2.00000 1.43714153 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] -7.24318212319638E-01 0.00000000000000E+00 0.00000000000000E+00 7.24318212319638E-01 0.00000000000000E+00 0.00000000000000E+00 Reduced coordinates (xred) -5.17370151656884E-02 0.00000000000000E+00 0.00000000000000E+00 5.17370151656884E-02 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (fcart) [Ha/bohr]; max,rms= 8.03278E-03 4.63773E-03 (free atoms) -8.03277617889601E-03 -0.00000000000000E+00 -0.00000000000000E+00 8.03277617889601E-03 -0.00000000000000E+00 -0.00000000000000E+00 Gradient of E wrt nuclear positions in reduced coordinates (gred) 1.12458866504544E-01 0.00000000000000E+00 0.00000000000000E+00 -1.12458866504544E-01 -0.00000000000000E+00 -0.00000000000000E+00 Total energy (etotal) [Ha]= -1.11642463157172E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-7.75648E-04 Relative =-6.95002E-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 -1.1165302658326 -1.117E+00 2.429E-11 7.836E-03 7.105E-03 9.276E-04 ETOT 2 -1.1165311732619 -9.074E-07 2.173E-13 3.344E-04 1.339E-05 9.142E-04 ETOT 3 -1.1165311878461 -1.458E-08 1.503E-11 5.682E-05 4.643E-05 9.606E-04 At SCF step 3, forces are converged : for the second time, max diff in force= 4.643E-05 < toldff= 5.000E-05 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.04411054E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.01603573E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.01603573E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 41, itime: 3, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 14.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 14.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 14.0000000, ] lattice_lengths: [ 14.00000, 14.00000, 14.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 2.7440000E+03 convergence: {deltae: -1.458E-08, res2: 5.682E-05, residm: 1.503E-11, diffor: 4.643E-05, } etotal : -1.11653119E+00 entropy : 0.00000000E+00 fermie : -3.63642590E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 1.04411054E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 1.01603573E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 1.01603573E-05, ] pressure_GPa: -3.0168E-01 xred : - [ -5.2594E-02, 0.0000E+00, 0.0000E+00, H] - [ 5.2594E-02, 0.0000E+00, 0.0000E+00, H] cartesian_forces: # hartree/bohr - [ -9.60617929E-04, -0.00000000E+00, -0.00000000E+00, ] - [ 9.60617929E-04, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 9.60617929E-04, max: 9.60617929E-04, mean: 9.60617929E-04, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.42719241 2 2.00000 1.42719241 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] -7.36313147852609E-01 0.00000000000000E+00 0.00000000000000E+00 7.36313147852609E-01 0.00000000000000E+00 0.00000000000000E+00 Reduced coordinates (xred) -5.25937962751864E-02 0.00000000000000E+00 0.00000000000000E+00 5.25937962751864E-02 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (fcart) [Ha/bohr]; max,rms= 9.60618E-04 5.54613E-04 (free atoms) -9.60617928849332E-04 -0.00000000000000E+00 -0.00000000000000E+00 9.60617928849332E-04 -0.00000000000000E+00 -0.00000000000000E+00 Gradient of E wrt nuclear positions in reduced coordinates (gred) 1.34486510038906E-02 0.00000000000000E+00 0.00000000000000E+00 -1.34486510038906E-02 -0.00000000000000E+00 -0.00000000000000E+00 Total energy (etotal) [Ha]= -1.11653118784606E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-1.06556E-04 Relative =-9.54397E-05 --- Iteration: ( 4/10) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 41, 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 -1.1165327614725 -1.117E+00 4.308E-13 1.290E-04 9.404E-04 2.019E-05 ETOT 2 -1.1165327745628 -1.309E-08 3.138E-15 5.718E-06 3.553E-06 2.374E-05 ETOT 3 -1.1165327747753 -2.125E-10 2.290E-13 9.216E-07 5.643E-06 2.938E-05 At SCF step 3, forces are converged : for the second time, max diff in force= 5.643E-06 < toldff= 5.000E-05 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.09778571E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.01298627E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.01298627E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 41, itime: 4, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 14.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 14.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 14.0000000, ] lattice_lengths: [ 14.00000, 14.00000, 14.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 2.7440000E+03 convergence: {deltae: -2.125E-10, res2: 9.216E-07, residm: 2.290E-13, diffor: 5.643E-06, } etotal : -1.11653277E+00 entropy : 0.00000000E+00 fermie : -3.63446968E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 1.09778571E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 1.01298627E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 1.01298627E-05, ] pressure_GPa: -3.0635E-01 xred : - [ -5.2710E-02, 0.0000E+00, 0.0000E+00, H] - [ 5.2710E-02, 0.0000E+00, 0.0000E+00, H] cartesian_forces: # hartree/bohr - [ -2.93817470E-05, -0.00000000E+00, -0.00000000E+00, ] - [ 2.93817470E-05, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 2.93817470E-05, max: 2.93817470E-05, mean: 2.93817470E-05, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.42620910 2 2.00000 1.42620910 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] -7.37942431265249E-01 0.00000000000000E+00 0.00000000000000E+00 7.37942431265249E-01 0.00000000000000E+00 0.00000000000000E+00 Reduced coordinates (xred) -5.27101736618035E-02 0.00000000000000E+00 0.00000000000000E+00 5.27101736618035E-02 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.93817E-05 1.69636E-05 (free atoms) -2.93817470155842E-05 -0.00000000000000E+00 -0.00000000000000E+00 2.93817470155842E-05 -0.00000000000000E+00 -0.00000000000000E+00 Gradient of E wrt nuclear positions in reduced coordinates (gred) 4.11344458218178E-04 0.00000000000000E+00 0.00000000000000E+00 -4.11344458218178E-04 -0.00000000000000E+00 -0.00000000000000E+00 Total energy (etotal) [Ha]= -1.11653277477531E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-1.58693E-06 Relative =-1.42130E-06 At Broyd/MD step 4, gradients are converged : max grad (force/stress) = 2.9382E-05 < tolmxf= 5.0000E-04 ha/bohr (free atoms) ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 22.901E-14; max= 22.901E-14 reduced coordinates (array xred) for 2 atoms -0.052710173662 0.000000000000 0.000000000000 0.052710173662 0.000000000000 0.000000000000 rms dE/dt= 2.3749E-04; max dE/dt= 4.1134E-04; dE/dt below (all hartree) 1 0.000411344458 0.000000000000 0.000000000000 2 -0.000411344458 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 -0.39050231587706 0.00000000000000 0.00000000000000 2 0.39050231587706 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 -0.00002938174702 -0.00000000000000 -0.00000000000000 2 0.00002938174702 -0.00000000000000 -0.00000000000000 frms,max,avg= 1.6963560E-05 2.9381747E-05 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00151087005173 -0.00000000000000 -0.00000000000000 2 0.00151087005173 -0.00000000000000 -0.00000000000000 frms,max,avg= 8.7230123E-04 1.5108701E-03 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 14.000000000000 14.000000000000 14.000000000000 bohr = 7.408480920260 7.408480920260 7.408480920260 angstroms prteigrs : about to open file tbase2_3o_DS41_EIG Fermi (or HOMO) energy (hartree) = -0.36345 Average Vxc (hartree)= -0.03204 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.36345 --- !EnergyTerms iteration_state : {dtset: 41, itime: 4, icycle: 1, } comment : Components of total free energy in Hartree kinetic : 9.95423693091951E-01 hartree : 8.57363753712616E-01 xc : -6.32062548459120E-01 Ewald energy : 2.73921466608494E-01 psp_core : 5.17368871465417E-04 local_psp : -2.45672520598318E+00 non_local_psp : -1.54971302617541E-01 total_energy : -1.11653277477531E+00 total_energy_eV : -3.03824019266819E+01 band_energy : -7.26893935413916E-01 ... rms coord change= 1.5647E-03 atom, delta coord (reduced): 1 -0.002710173662 0.000000000000 0.000000000000 2 0.002710173662 0.000000000000 0.000000000000 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.09778571E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.01298627E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.01298627E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -3.0635E-01 GPa] - sigma(1 1)= 3.22979651E-01 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 2.98030799E-01 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 2.98030799E-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: 2070, } 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)= 14.0000000 0.0000000 0.0000000 G(1)= 0.0714286 0.0000000 0.0000000 R(2)= 0.0000000 14.0000000 0.0000000 G(2)= 0.0000000 0.0714286 0.0000000 R(3)= 0.0000000 0.0000000 14.0000000 G(3)= 0.0000000 0.0000000 0.0714286 Unit cell volume ucvol= 2.7440000E+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= 40 40 40 ecut(hartree)= 10.000 => boxcut(ratio)= 2.00709 3.54915046E-01 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 4139.000 4139.000 ================================================================================ --- !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 -0.47135522996801 -4.714E-01 6.335E-06 1.448E+01 ETOT 2 -0.47136094256458 -5.713E-06 1.302E-11 1.261E-01 ETOT 3 -0.47136113479499 -1.922E-07 2.415E-09 1.392E-02 ETOT 4 -0.47136118536098 -5.057E-08 6.923E-10 5.696E-05 At SCF step 4, etot is converged : for the second time, diff in etot= 5.057E-08 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.94113679E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 3.94113679E-06 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 3.94113679E-06 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 42, } comment : Summary of ground state results lattice_vectors: - [ 14.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 14.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 14.0000000, ] lattice_lengths: [ 14.00000, 14.00000, 14.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 2.7440000E+03 convergence: {deltae: -5.057E-08, res2: 5.696E-05, residm: 6.923E-10, diffor: null, } etotal : -4.71361185E-01 entropy : 0.00000000E+00 fermie : -2.63408132E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 3.94113679E-06, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 3.94113679E-06, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 3.94113679E-06, ] pressure_GPa: -1.1595E-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 0.710772 0.000000 0.710772 0.710772 --------------------------------------------------------------------- Sum: 0.710772 0.000000 0.710772 0.710772 Total magnetization (from the atomic spheres): 0.710772 Total magnetization (exact up - dn): 1.000000 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 51.499E-11; max= 69.234E-11 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= 14.000000000000 14.000000000000 14.000000000000 bohr = 7.408480920260 7.408480920260 7.408480920260 angstroms prteigrs : about to open file tbase2_3o_DS42_EIG Fermi (or HOMO) energy (hartree) = -0.26341 Average Vxc (hartree)= -0.03109 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) -0.26341 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) -0.09646 --- !EnergyTerms iteration_state : {dtset: 42, } comment : Components of total free energy in Hartree kinetic : 4.31787880485288E-01 hartree : 1.93496588386088E-01 xc : -2.72104121629641E-01 Ewald energy : -1.01332052838594E-01 psp_core : 1.29342217866354E-04 local_psp : -6.70689961170008E-01 non_local_psp : -5.26488608119828E-02 total_energy : -4.71361185360983E-01 total_energy_eV : -1.28263901515623E+01 band_energy : -2.63408132267968E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.94113679E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 3.94113679E-06 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 3.94113679E-06 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -1.1595E-01 GPa] - sigma(1 1)= 1.15952228E-01 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 1.15952228E-01 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 1.15952228E-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: 3094, } 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)= 16.0000000 0.0000000 0.0000000 G(1)= 0.0625000 0.0000000 0.0000000 R(2)= 0.0000000 16.0000000 0.0000000 G(2)= 0.0000000 0.0625000 0.0000000 R(3)= 0.0000000 0.0000000 16.0000000 G(3)= 0.0000000 0.0000000 0.0625000 Unit cell volume ucvol= 4.0960000E+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)= 10.000 => boxcut(ratio)= 2.10744 1.41966018E+00 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 6187.000 6187.000 ================================================================================ === [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 -1.1082969455912 -1.108E+00 2.736E-06 4.243E+01 3.366E-03 3.366E-03 ETOT 2 -1.1158020433665 -7.505E-03 1.535E-09 5.068E-01 2.963E-02 2.626E-02 ETOT 3 -1.1159017933173 -9.975E-05 9.230E-07 1.214E-01 3.077E-03 2.318E-02 ETOT 4 -1.1159099399717 -8.147E-06 4.080E-08 6.044E-03 8.764E-04 2.406E-02 ETOT 5 -1.1159099657068 -2.574E-08 4.353E-11 8.702E-05 4.512E-05 2.410E-02 ETOT 6 -1.1159099664239 -7.171E-10 8.477E-13 3.165E-06 1.255E-05 2.409E-02 At SCF step 6, forces are converged : for the second time, max diff in force= 1.255E-05 < toldff= 5.000E-05 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.61968136E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 6.98064812E-06 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 6.98064812E-06 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 51, itime: 1, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 16.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 16.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 16.0000000, ] lattice_lengths: [ 16.00000, 16.00000, 16.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 4.0960000E+03 convergence: {deltae: -7.171E-10, res2: 3.165E-06, residm: 8.477E-13, diffor: 1.255E-05, } etotal : -1.11590997E+00 entropy : 0.00000000E+00 fermie : -3.71270600E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -1.61968136E-06, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 6.98064812E-06, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 6.98064812E-06, ] pressure_GPa: -1.2103E-01 xred : - [ -4.3750E-02, 0.0000E+00, 0.0000E+00, H] - [ 4.3750E-02, 0.0000E+00, 0.0000E+00, H] cartesian_forces: # hartree/bohr - [ -2.40910170E-02, -0.00000000E+00, -0.00000000E+00, ] - [ 2.40910170E-02, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 2.40910170E-02, max: 2.40910170E-02, mean: 2.40910170E-02, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.45864973 2 2.00000 1.45864973 ---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) -4.37500000000000E-02 0.00000000000000E+00 0.00000000000000E+00 4.37500000000000E-02 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.40910E-02 1.39090E-02 (free atoms) -2.40910170272110E-02 -0.00000000000000E+00 -0.00000000000000E+00 2.40910170272110E-02 -0.00000000000000E+00 -0.00000000000000E+00 Gradient of E wrt nuclear positions in reduced coordinates (gred) 3.85456272435377E-01 0.00000000000000E+00 0.00000000000000E+00 -3.85456272435377E-01 -0.00000000000000E+00 -0.00000000000000E+00 Total energy (etotal) [Ha]= -1.11590996642386E+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 -1.1166658342953 -1.117E+00 9.480E-11 5.014E-02 1.626E-02 7.827E-03 ETOT 2 -1.1166698352224 -4.001E-06 9.057E-13 2.189E-03 6.600E-06 7.833E-03 ETOT 3 -1.1166698986746 -6.345E-08 6.205E-11 3.847E-04 9.829E-05 7.932E-03 ETOT 4 -1.1166699083111 -9.636E-09 5.912E-11 5.962E-06 3.004E-05 7.902E-03 ETOT 5 -1.1166699083706 -5.950E-11 4.113E-14 1.230E-07 1.562E-07 7.901E-03 At SCF step 5, forces are converged : for the second time, max diff in force= 1.562E-07 < toldff= 5.000E-05 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 4.27908568E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 6.75908271E-06 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 6.75908271E-06 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 51, itime: 2, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 16.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 16.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 16.0000000, ] lattice_lengths: [ 16.00000, 16.00000, 16.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 4.0960000E+03 convergence: {deltae: -5.950E-11, res2: 1.230E-07, residm: 4.113E-14, diffor: 1.562E-07, } etotal : -1.11666991E+00 entropy : 0.00000000E+00 fermie : -3.66861365E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 4.27908568E-06, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 6.75908271E-06, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 6.75908271E-06, ] pressure_GPa: -1.7454E-01 xred : - [ -4.5256E-02, 0.0000E+00, 0.0000E+00, H] - [ 4.5256E-02, 0.0000E+00, 0.0000E+00, H] cartesian_forces: # hartree/bohr - [ -7.90143681E-03, -0.00000000E+00, -0.00000000E+00, ] - [ 7.90143681E-03, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 7.90143681E-03, max: 7.90143681E-03, mean: 7.90143681E-03, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.43921369 2 2.00000 1.43921369 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] -7.24091017027211E-01 0.00000000000000E+00 0.00000000000000E+00 7.24091017027211E-01 0.00000000000000E+00 0.00000000000000E+00 Reduced coordinates (xred) -4.52556885642007E-02 0.00000000000000E+00 0.00000000000000E+00 4.52556885642007E-02 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (fcart) [Ha/bohr]; max,rms= 7.90144E-03 4.56190E-03 (free atoms) -7.90143681353480E-03 -0.00000000000000E+00 -0.00000000000000E+00 7.90143681353480E-03 -0.00000000000000E+00 -0.00000000000000E+00 Gradient of E wrt nuclear positions in reduced coordinates (gred) 1.26422989016557E-01 0.00000000000000E+00 0.00000000000000E+00 -1.26422989016557E-01 -0.00000000000000E+00 -0.00000000000000E+00 Total energy (etotal) [Ha]= -1.11666990837056E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-7.59942E-04 Relative =-6.80775E-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 -1.1167716134366 -1.117E+00 2.286E-11 1.162E-02 7.021E-03 8.805E-04 ETOT 2 -1.1167725254254 -9.120E-07 2.073E-13 5.061E-04 7.835E-06 8.883E-04 ETOT 3 -1.1167725396172 -1.419E-08 1.384E-11 8.915E-05 4.555E-05 9.339E-04 At SCF step 3, forces are converged : for the second time, max diff in force= 4.555E-05 < toldff= 5.000E-05 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 6.93197304E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 6.67604758E-06 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 6.67604758E-06 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 51, itime: 3, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 16.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 16.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 16.0000000, ] lattice_lengths: [ 16.00000, 16.00000, 16.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 4.0960000E+03 convergence: {deltae: -1.419E-08, res2: 8.915E-05, residm: 1.384E-11, diffor: 4.555E-05, } etotal : -1.11677254E+00 entropy : 0.00000000E+00 fermie : -3.64668077E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 6.93197304E-06, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 6.67604758E-06, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 6.67604758E-06, ] pressure_GPa: -1.9893E-01 xred : - [ -4.5991E-02, 0.0000E+00, 0.0000E+00, H] - [ 4.5991E-02, 0.0000E+00, 0.0000E+00, H] cartesian_forces: # hartree/bohr - [ -9.33893110E-04, -0.00000000E+00, -0.00000000E+00, ] - [ 9.33893110E-04, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 9.33893110E-04, max: 9.33893110E-04, mean: 9.33893110E-04, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.42598933 2 2.00000 1.42598933 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] -7.35848804832820E-01 0.00000000000000E+00 0.00000000000000E+00 7.35848804832820E-01 0.00000000000000E+00 0.00000000000000E+00 Reduced coordinates (xred) -4.59905503020513E-02 0.00000000000000E+00 0.00000000000000E+00 4.59905503020513E-02 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (fcart) [Ha/bohr]; max,rms= 9.33893E-04 5.39183E-04 (free atoms) -9.33893109529518E-04 -0.00000000000000E+00 -0.00000000000000E+00 9.33893109529518E-04 -0.00000000000000E+00 -0.00000000000000E+00 Gradient of E wrt nuclear positions in reduced coordinates (gred) 1.49422897524723E-02 0.00000000000000E+00 0.00000000000000E+00 -1.49422897524723E-02 -0.00000000000000E+00 -0.00000000000000E+00 Total energy (etotal) [Ha]= -1.11677253961718E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-1.02631E-04 Relative =-9.19041E-05 --- Iteration: ( 4/10) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 51, 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 -1.1167740171307 -1.117E+00 3.836E-13 1.811E-04 9.171E-04 1.677E-05 ETOT 2 -1.1167740299049 -1.277E-08 2.864E-15 7.924E-06 5.313E-06 2.209E-05 ETOT 3 -1.1167740301064 -2.014E-10 2.011E-13 1.341E-06 5.411E-06 2.750E-05 At SCF step 3, forces are converged : for the second time, max diff in force= 5.411E-06 < toldff= 5.000E-05 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 7.28065882E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 6.65596412E-06 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 6.65596412E-06 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 51, itime: 4, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 16.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 16.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 16.0000000, ] lattice_lengths: [ 16.00000, 16.00000, 16.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 4.0960000E+03 convergence: {deltae: -2.014E-10, res2: 1.341E-06, residm: 2.011E-13, diffor: 5.411E-06, } etotal : -1.11677403E+00 entropy : 0.00000000E+00 fermie : -3.64491842E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 7.28065882E-06, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 6.65596412E-06, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 6.65596412E-06, ] pressure_GPa: -2.0195E-01 xred : - [ -4.6089E-02, 0.0000E+00, 0.0000E+00, H] - [ 4.6089E-02, 0.0000E+00, 0.0000E+00, H] cartesian_forces: # hartree/bohr - [ -2.74972361E-05, -0.00000000E+00, -0.00000000E+00, ] - [ 2.74972361E-05, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 2.74972361E-05, max: 2.74972361E-05, mean: 2.74972361E-05, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.42502966 2 2.00000 1.42502966 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] -7.37424757203045E-01 0.00000000000000E+00 0.00000000000000E+00 7.37424757203045E-01 0.00000000000000E+00 0.00000000000000E+00 Reduced coordinates (xred) -4.60890473251903E-02 0.00000000000000E+00 0.00000000000000E+00 4.60890473251903E-02 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.74972E-05 1.58755E-05 (free atoms) -2.74972361304315E-05 -0.00000000000000E+00 -0.00000000000000E+00 2.74972361304315E-05 -0.00000000000000E+00 -0.00000000000000E+00 Gradient of E wrt nuclear positions in reduced coordinates (gred) 4.39955778086904E-04 0.00000000000000E+00 0.00000000000000E+00 -4.39955778086904E-04 -0.00000000000000E+00 -0.00000000000000E+00 Total energy (etotal) [Ha]= -1.11677403010636E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-1.49049E-06 Relative =-1.33464E-06 At Broyd/MD step 4, gradients are converged : max grad (force/stress) = 2.7497E-05 < tolmxf= 5.0000E-04 ha/bohr (free atoms) ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 20.113E-14; max= 20.113E-14 reduced coordinates (array xred) for 2 atoms -0.046089047325 0.000000000000 0.000000000000 0.046089047325 0.000000000000 0.000000000000 rms dE/dt= 2.5401E-04; max dE/dt= 4.3996E-04; dE/dt below (all hartree) 1 0.000439955778 0.000000000000 0.000000000000 2 -0.000439955778 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 -0.39022837456187 0.00000000000000 0.00000000000000 2 0.39022837456187 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 -0.00002749723613 -0.00000000000000 -0.00000000000000 2 0.00002749723613 -0.00000000000000 -0.00000000000000 frms,max,avg= 1.5875537E-05 2.7497236E-05 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00141396461391 -0.00000000000000 -0.00000000000000 2 0.00141396461391 -0.00000000000000 -0.00000000000000 frms,max,avg= 8.1635285E-04 1.4139646E-03 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 16.000000000000 16.000000000000 16.000000000000 bohr = 8.466835337440 8.466835337440 8.466835337440 angstroms prteigrs : about to open file tbase2_3o_DS51_EIG Fermi (or HOMO) energy (hartree) = -0.36449 Average Vxc (hartree)= -0.02248 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.36449 --- !EnergyTerms iteration_state : {dtset: 51, itime: 4, icycle: 1, } comment : Components of total free energy in Hartree kinetic : 9.96870080183884E-01 hartree : 9.06051366960000E-01 xc : -6.32480300048152E-01 Ewald energy : 3.24499369457278E-01 psp_core : 3.46596724438746E-04 local_psp : -2.55666220911926E+00 non_local_psp : -1.55398934264541E-01 total_energy : -1.11677403010636E+00 total_energy_eV : -3.03889668181033E+01 band_energy : -7.28983683975033E-01 ... rms coord change= 1.3504E-03 atom, delta coord (reduced): 1 -0.002339047325 0.000000000000 0.000000000000 2 0.002339047325 0.000000000000 0.000000000000 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 7.28065882E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 6.65596412E-06 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 6.65596412E-06 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -2.0195E-01 GPa] - sigma(1 1)= 2.14204342E-01 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 1.95825192E-01 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 1.95825192E-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: 3094, } 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)= 16.0000000 0.0000000 0.0000000 G(1)= 0.0625000 0.0000000 0.0000000 R(2)= 0.0000000 16.0000000 0.0000000 G(2)= 0.0000000 0.0625000 0.0000000 R(3)= 0.0000000 0.0000000 16.0000000 G(3)= 0.0000000 0.0000000 0.0625000 Unit cell volume ucvol= 4.0960000E+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)= 10.000 => boxcut(ratio)= 2.10744 3.54915046E-01 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 6187.000 6187.000 ================================================================================ --- !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 -0.47128162250357 -4.713E-01 3.909E-06 2.398E+01 ETOT 2 -0.47128683204583 -5.210E-06 8.770E-13 2.427E-01 ETOT 3 -0.47128695910669 -1.271E-07 3.783E-09 3.438E-02 ETOT 4 -0.47128698890409 -2.980E-08 7.398E-10 5.030E-04 At SCF step 4, etot is converged : for the second time, diff in etot= 2.980E-08 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 2.56406307E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 2.56406307E-06 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 2.56406307E-06 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 52, } comment : Summary of ground state results lattice_vectors: - [ 16.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 16.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 16.0000000, ] lattice_lengths: [ 16.00000, 16.00000, 16.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 4.0960000E+03 convergence: {deltae: -2.980E-08, res2: 5.030E-04, residm: 7.398E-10, diffor: null, } etotal : -4.71286989E-01 entropy : 0.00000000E+00 fermie : -2.63802059E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 2.56406307E-06, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 2.56406307E-06, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 2.56406307E-06, ] pressure_GPa: -7.5437E-02 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 0.724049 0.000000 0.724049 0.724049 --------------------------------------------------------------------- Sum: 0.724049 0.000000 0.724049 0.724049 Total magnetization (from the atomic spheres): 0.724049 Total magnetization (exact up - dn): 1.000000 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 38.719E-11; max= 73.985E-11 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= 16.000000000000 16.000000000000 16.000000000000 bohr = 8.466835337440 8.466835337440 8.466835337440 angstroms prteigrs : about to open file tbase2_3o_DS52_EIG Fermi (or HOMO) energy (hartree) = -0.26380 Average Vxc (hartree)= -0.02197 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) -0.26380 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) -0.09539 --- !EnergyTerms iteration_state : {dtset: 52, } comment : Components of total free energy in Hartree kinetic : 4.32635587889083E-01 hartree : 2.05700204748498E-01 xc : -2.72459302485094E-01 Ewald energy : -8.86655462337693E-02 psp_core : 8.66491811096866E-05 local_psp : -6.95863956711589E-01 non_local_psp : -5.27206252923268E-02 total_energy : -4.71286988904088E-01 total_energy_eV : -1.28243711632927E+01 band_energy : -2.63802059184002E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 2.56406307E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 2.56406307E-06 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 2.56406307E-06 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -7.5437E-02 GPa] - sigma(1 1)= 7.54373273E-02 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 7.54373273E-02 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 7.54373273E-02 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: 4415, } 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)= 18.0000000 0.0000000 0.0000000 G(1)= 0.0555556 0.0000000 0.0000000 R(2)= 0.0000000 18.0000000 0.0000000 G(2)= 0.0000000 0.0555556 0.0000000 R(3)= 0.0000000 0.0000000 18.0000000 G(3)= 0.0000000 0.0000000 0.0555556 Unit cell volume ucvol= 5.8320000E+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)= 10.000 => boxcut(ratio)= 2.10744 1.41966018E+00 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 8829.000 8829.000 ================================================================================ === [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 -1.1083568306200 -1.108E+00 6.093E-06 4.939E+01 3.374E-03 3.374E-03 ETOT 2 -1.1158687506251 -7.512E-03 1.357E-09 4.841E-01 2.960E-02 2.622E-02 ETOT 3 -1.1159686078970 -9.986E-05 9.099E-07 1.267E-01 3.074E-03 2.315E-02 ETOT 4 -1.1159766541327 -8.046E-06 3.835E-09 6.008E-03 8.959E-04 2.404E-02 ETOT 5 -1.1159766836570 -2.952E-08 1.633E-10 7.574E-05 2.865E-05 2.407E-02 ETOT 6 -1.1159766853683 -1.711E-09 1.207E-12 3.547E-06 1.640E-05 2.406E-02 At SCF step 6, forces are converged : for the second time, max diff in force= 1.640E-05 < toldff= 5.000E-05 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.15134832E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 4.89484559E-06 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 4.89484559E-06 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 61, itime: 1, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 18.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 18.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 18.0000000, ] lattice_lengths: [ 18.00000, 18.00000, 18.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 5.8320000E+03 convergence: {deltae: -1.711E-09, res2: 3.547E-06, residm: 1.207E-12, diffor: 1.640E-05, } etotal : -1.11597669E+00 entropy : 0.00000000E+00 fermie : -3.71883158E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -1.15134832E-06, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 4.89484559E-06, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 4.89484559E-06, ] pressure_GPa: -8.4716E-02 xred : - [ -3.8889E-02, 0.0000E+00, 0.0000E+00, H] - [ 3.8889E-02, 0.0000E+00, 0.0000E+00, H] cartesian_forces: # hartree/bohr - [ -2.40554015E-02, -0.00000000E+00, -0.00000000E+00, ] - [ 2.40554015E-02, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 2.40554015E-02, max: 2.40554015E-02, mean: 2.40554015E-02, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.45874763 2 2.00000 1.45874763 ---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) -3.88888888888889E-02 0.00000000000000E+00 0.00000000000000E+00 3.88888888888889E-02 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.40554E-02 1.38884E-02 (free atoms) -2.40554014797956E-02 -0.00000000000000E+00 -0.00000000000000E+00 2.40554014797956E-02 -0.00000000000000E+00 -0.00000000000000E+00 Gradient of E wrt nuclear positions in reduced coordinates (gred) 4.32997226636320E-01 0.00000000000000E+00 0.00000000000000E+00 -4.32997226636320E-01 -0.00000000000000E+00 -0.00000000000000E+00 Total energy (etotal) [Ha]= -1.11597668536825E+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 -1.1167300310786 -1.117E+00 9.415E-11 5.808E-02 1.625E-02 7.801E-03 ETOT 2 -1.1167340027015 -3.972E-06 9.859E-13 2.568E-03 8.191E-06 7.810E-03 ETOT 3 -1.1167340646697 -6.197E-08 6.365E-11 4.663E-04 9.892E-05 7.909E-03 ETOT 4 -1.1167340748660 -1.020E-08 6.196E-12 4.844E-06 3.277E-05 7.876E-03 ETOT 5 -1.1167340749816 -1.156E-10 6.833E-13 1.127E-07 1.387E-06 7.877E-03 At SCF step 5, forces are converged : for the second time, max diff in force= 1.387E-06 < toldff= 5.000E-05 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 2.98124973E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 4.74076780E-06 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 4.74076780E-06 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 61, itime: 2, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 18.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 18.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 18.0000000, ] lattice_lengths: [ 18.00000, 18.00000, 18.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 5.8320000E+03 convergence: {deltae: -1.156E-10, res2: 1.127E-07, residm: 6.833E-13, diffor: 1.387E-06, } etotal : -1.11673407E+00 entropy : 0.00000000E+00 fermie : -3.67491860E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 2.98124973E-06, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 4.74076780E-06, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 4.74076780E-06, ] pressure_GPa: -1.2222E-01 xred : - [ -4.0225E-02, 0.0000E+00, 0.0000E+00, H] - [ 4.0225E-02, 0.0000E+00, 0.0000E+00, H] cartesian_forces: # hartree/bohr - [ -7.87712328E-03, -0.00000000E+00, -0.00000000E+00, ] - [ 7.87712328E-03, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 7.87712328E-03, max: 7.87712328E-03, mean: 7.87712328E-03, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.43934082 2 2.00000 1.43934082 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] -7.24055401479796E-01 0.00000000000000E+00 0.00000000000000E+00 7.24055401479796E-01 0.00000000000000E+00 0.00000000000000E+00 Reduced coordinates (xred) -4.02253000822109E-02 0.00000000000000E+00 0.00000000000000E+00 4.02253000822109E-02 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (fcart) [Ha/bohr]; max,rms= 7.87712E-03 4.54786E-03 (free atoms) -7.87712327771627E-03 -0.00000000000000E+00 -0.00000000000000E+00 7.87712327771627E-03 -0.00000000000000E+00 -0.00000000000000E+00 Gradient of E wrt nuclear positions in reduced coordinates (gred) 1.41788218998893E-01 0.00000000000000E+00 0.00000000000000E+00 -1.41788218998893E-01 -0.00000000000000E+00 -0.00000000000000E+00 Total energy (etotal) [Ha]= -1.11673407498159E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-7.57390E-04 Relative =-6.78448E-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 -1.1168350481864 -1.117E+00 2.302E-11 1.350E-02 7.003E-03 8.743E-04 ETOT 2 -1.1168359502966 -9.021E-07 2.249E-13 5.952E-04 8.340E-06 8.827E-04 ETOT 3 -1.1168359641409 -1.384E-08 1.398E-11 1.084E-04 4.560E-05 9.283E-04 At SCF step 3, forces are converged : for the second time, max diff in force= 4.560E-05 < toldff= 5.000E-05 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 4.83566750E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 4.68363240E-06 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 4.68363240E-06 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 61, itime: 3, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 18.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 18.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 18.0000000, ] lattice_lengths: [ 18.00000, 18.00000, 18.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 5.8320000E+03 convergence: {deltae: -1.384E-08, res2: 1.084E-04, residm: 1.398E-11, diffor: 4.560E-05, } etotal : -1.11683596E+00 entropy : 0.00000000E+00 fermie : -3.65302036E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 4.83566750E-06, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 4.68363240E-06, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 4.68363240E-06, ] pressure_GPa: -1.3929E-01 xred : - [ -4.0876E-02, 0.0000E+00, 0.0000E+00, H] - [ 4.0876E-02, 0.0000E+00, 0.0000E+00, H] cartesian_forces: # hartree/bohr - [ -9.28273056E-04, -0.00000000E+00, -0.00000000E+00, ] - [ 9.28273056E-04, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 9.28273056E-04, max: 9.28273056E-04, mean: 9.28273056E-04, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.42616514 2 2.00000 1.42616514 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] -7.35767856945356E-01 0.00000000000000E+00 0.00000000000000E+00 7.35767856945356E-01 0.00000000000000E+00 0.00000000000000E+00 Reduced coordinates (xred) -4.08759920525198E-02 0.00000000000000E+00 0.00000000000000E+00 4.08759920525198E-02 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (fcart) [Ha/bohr]; max,rms= 9.28273E-04 5.35939E-04 (free atoms) -9.28273056484255E-04 -0.00000000000000E+00 -0.00000000000000E+00 9.28273056484255E-04 -0.00000000000000E+00 -0.00000000000000E+00 Gradient of E wrt nuclear positions in reduced coordinates (gred) 1.67089150167166E-02 0.00000000000000E+00 0.00000000000000E+00 -1.67089150167166E-02 -0.00000000000000E+00 -0.00000000000000E+00 Total energy (etotal) [Ha]= -1.11683596414086E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-1.01889E-04 Relative =-9.12344E-05 --- Iteration: ( 4/10) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 61, 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 -1.1168374205066 -1.117E+00 3.861E-13 2.081E-04 9.126E-04 1.570E-05 ETOT 2 -1.1168374329491 -1.244E-08 3.072E-15 9.006E-06 5.505E-06 2.120E-05 ETOT 3 -1.1168374331433 -1.941E-10 2.005E-13 1.577E-06 5.364E-06 2.657E-05 At SCF step 3, forces are converged : for the second time, max diff in force= 5.364E-06 < toldff= 5.000E-05 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 5.07861827E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 4.66956617E-06 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 4.66956617E-06 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 61, itime: 4, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 18.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 18.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 18.0000000, ] lattice_lengths: [ 18.00000, 18.00000, 18.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 5.8320000E+03 convergence: {deltae: -1.941E-10, res2: 1.577E-06, residm: 2.005E-13, diffor: 5.364E-06, } etotal : -1.11683743E+00 entropy : 0.00000000E+00 fermie : -3.65134806E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 5.07861827E-06, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 4.66956617E-06, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 4.66956617E-06, ] pressure_GPa: -1.4139E-01 xred : - [ -4.0963E-02, 0.0000E+00, 0.0000E+00, H] - [ 4.0963E-02, 0.0000E+00, 0.0000E+00, H] cartesian_forces: # hartree/bohr - [ -2.65665408E-05, -0.00000000E+00, -0.00000000E+00, ] - [ 2.65665408E-05, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 2.65665408E-05, max: 2.65665408E-05, mean: 2.65665408E-05, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.42521404 2 2.00000 1.42521404 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] -7.37332483680400E-01 0.00000000000000E+00 0.00000000000000E+00 7.37332483680400E-01 0.00000000000000E+00 0.00000000000000E+00 Reduced coordinates (xred) -4.09629157600222E-02 0.00000000000000E+00 0.00000000000000E+00 4.09629157600222E-02 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.65665E-05 1.53382E-05 (free atoms) -2.65665408349733E-05 -0.00000000000000E+00 -0.00000000000000E+00 2.65665408349733E-05 -0.00000000000000E+00 -0.00000000000000E+00 Gradient of E wrt nuclear positions in reduced coordinates (gred) 4.78197735029520E-04 0.00000000000000E+00 0.00000000000000E+00 -4.78197735029520E-04 -0.00000000000000E+00 -0.00000000000000E+00 Total energy (etotal) [Ha]= -1.11683743314325E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-1.46900E-06 Relative =-1.31532E-06 At Broyd/MD step 4, gradients are converged : max grad (force/stress) = 2.6567E-05 < tolmxf= 5.0000E-04 ha/bohr (free atoms) ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 20.051E-14; max= 20.051E-14 reduced coordinates (array xred) for 2 atoms -0.040962915760 0.000000000000 0.000000000000 0.040962915760 0.000000000000 0.000000000000 rms dE/dt= 2.7609E-04; max dE/dt= 4.7820E-04; dE/dt below (all hartree) 1 0.000478197735 0.000000000000 0.000000000000 2 -0.000478197735 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 -0.39017954551673 0.00000000000000 0.00000000000000 2 0.39017954551673 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 -0.00002656654083 -0.00000000000000 -0.00000000000000 2 0.00002656654083 -0.00000000000000 -0.00000000000000 frms,max,avg= 1.5338200E-05 2.6566541E-05 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00136610634161 -0.00000000000000 -0.00000000000000 2 0.00136610634161 -0.00000000000000 -0.00000000000000 frms,max,avg= 7.8872186E-04 1.3661063E-03 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 18.000000000000 18.000000000000 18.000000000000 bohr = 9.525189754620 9.525189754620 9.525189754620 angstroms prteigrs : about to open file tbase2_3o_DS61_EIG Fermi (or HOMO) energy (hartree) = -0.36513 Average Vxc (hartree)= -0.01664 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.36513 --- !EnergyTerms iteration_state : {dtset: 61, itime: 4, icycle: 1, } comment : Components of total free energy in Hartree kinetic : 9.97170090828347E-01 hartree : 9.43905206269180E-01 xc : -6.32566237062584E-01 Ewald energy : 3.63653602186678E-01 psp_core : 2.43425957356157E-04 local_psp : -2.63375205780754E+00 non_local_psp : -1.55491463514688E-01 total_energy : -1.11683743314325E+00 total_energy_eV : -3.03906921024781E+01 band_energy : -7.30269611817654E-01 ... rms coord change= 1.1974E-03 atom, delta coord (reduced): 1 -0.002074026871 0.000000000000 0.000000000000 2 0.002074026871 0.000000000000 0.000000000000 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 5.07861827E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 4.66956617E-06 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 4.66956617E-06 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -1.4139E-01 GPa] - sigma(1 1)= 1.49418083E-01 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 1.37383357E-01 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 1.37383357E-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: 4415, } 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)= 18.0000000 0.0000000 0.0000000 G(1)= 0.0555556 0.0000000 0.0000000 R(2)= 0.0000000 18.0000000 0.0000000 G(2)= 0.0000000 0.0555556 0.0000000 R(3)= 0.0000000 0.0000000 18.0000000 G(3)= 0.0000000 0.0000000 0.0555556 Unit cell volume ucvol= 5.8320000E+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)= 10.000 => boxcut(ratio)= 2.10744 3.54915046E-01 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 8829.000 8829.000 ================================================================================ --- !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 -0.47129011084865 -4.713E-01 6.829E-06 3.219E+01 ETOT 2 -0.47129576869821 -5.658E-06 1.273E-11 3.682E-01 ETOT 3 -0.47129587130573 -1.026E-07 1.553E-09 5.970E-02 ETOT 4 -0.47129589329907 -2.199E-08 2.388E-10 1.211E-03 At SCF step 4, etot is converged : for the second time, diff in etot= 2.199E-08 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.78512337E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.78512337E-06 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.78512337E-06 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 62, } comment : Summary of ground state results lattice_vectors: - [ 18.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 18.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 18.0000000, ] lattice_lengths: [ 18.00000, 18.00000, 18.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 5.8320000E+03 convergence: {deltae: -2.199E-08, res2: 1.211E-03, residm: 2.388E-10, diffor: null, } etotal : -4.71295893E-01 entropy : 0.00000000E+00 fermie : -2.64167993E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 1.78512337E-06, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 1.78512337E-06, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 1.78512337E-06, ] pressure_GPa: -5.2520E-02 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 0.724279 0.000000 0.724279 0.724279 --------------------------------------------------------------------- Sum: 0.724279 0.000000 0.724279 0.724279 Total magnetization (from the atomic spheres): 0.724279 Total magnetization (exact up - dn): 1.000000 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 13.280E-11; max= 23.878E-11 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= 18.000000000000 18.000000000000 18.000000000000 bohr = 9.525189754620 9.525189754620 9.525189754620 angstroms prteigrs : about to open file tbase2_3o_DS62_EIG Fermi (or HOMO) energy (hartree) = -0.26417 Average Vxc (hartree)= -0.01607 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) -0.26417 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) -0.09521 --- !EnergyTerms iteration_state : {dtset: 62, } comment : Components of total free energy in Hartree kinetic : 4.32905293617236E-01 hartree : 2.15141199510366E-01 xc : -2.72561302134665E-01 Ewald energy : -7.88138188744615E-02 psp_core : 6.08564893390391E-05 local_psp : -7.15264673618325E-01 non_local_psp : -5.27634482885605E-02 total_energy : -4.71295893299070E-01 total_energy_eV : -1.28246134642026E+01 band_energy : -2.64167992976225E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.78512337E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.78512337E-06 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.78512337E-06 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -5.2520E-02 GPa] - sigma(1 1)= 5.25201339E-02 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 5.25201339E-02 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 5.25201339E-02 sigma(2 1)= 0.00000000E+00 == END DATASET(S) ============================================================== ================================================================================ -outvars: echo values of variables after computation -------- acell11 8.0000000000E+00 8.0000000000E+00 8.0000000000E+00 Bohr acell12 8.0000000000E+00 8.0000000000E+00 8.0000000000E+00 Bohr acell21 1.0000000000E+01 1.0000000000E+01 1.0000000000E+01 Bohr acell22 1.0000000000E+01 1.0000000000E+01 1.0000000000E+01 Bohr acell31 1.2000000000E+01 1.2000000000E+01 1.2000000000E+01 Bohr acell32 1.2000000000E+01 1.2000000000E+01 1.2000000000E+01 Bohr acell41 1.4000000000E+01 1.4000000000E+01 1.4000000000E+01 Bohr acell42 1.4000000000E+01 1.4000000000E+01 1.4000000000E+01 Bohr acell51 1.6000000000E+01 1.6000000000E+01 1.6000000000E+01 Bohr acell52 1.6000000000E+01 1.6000000000E+01 1.6000000000E+01 Bohr acell61 1.8000000000E+01 1.8000000000E+01 1.8000000000E+01 Bohr acell62 1.8000000000E+01 1.8000000000E+01 1.8000000000E+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 ecut 1.00000000E+01 Hartree etotal11 -1.1305202335E+00 etotal12 -4.8429570903E-01 etotal21 -1.1182883137E+00 etotal22 -4.7393103688E-01 etotal31 -1.1165450484E+00 etotal32 -4.7158917506E-01 etotal41 -1.1165327748E+00 etotal42 -4.7136118536E-01 etotal51 -1.1167740301E+00 etotal52 -4.7128698890E-01 etotal61 -1.1168374331E+00 etotal62 -4.7129589330E-01 fcart11 -2.3153578352E-04 -0.0000000000E+00 -0.0000000000E+00 2.3153578352E-04 -0.0000000000E+00 -0.0000000000E+00 fcart12 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 fcart21 -6.8897457355E-05 -0.0000000000E+00 -0.0000000000E+00 6.8897457355E-05 -0.0000000000E+00 -0.0000000000E+00 fcart22 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 fcart31 -4.4667417337E-05 -0.0000000000E+00 -0.0000000000E+00 4.4667417337E-05 -0.0000000000E+00 -0.0000000000E+00 fcart32 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 fcart41 -2.9381747016E-05 -0.0000000000E+00 -0.0000000000E+00 2.9381747016E-05 -0.0000000000E+00 -0.0000000000E+00 fcart42 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 fcart51 -2.7497236130E-05 -0.0000000000E+00 -0.0000000000E+00 2.7497236130E-05 -0.0000000000E+00 -0.0000000000E+00 fcart52 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 fcart61 -2.6566540835E-05 -0.0000000000E+00 -0.0000000000E+00 2.6566540835E-05 -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 24 24 24 ngfft12 24 24 24 ngfft21 30 30 30 ngfft22 30 30 30 ngfft31 36 36 36 ngfft32 36 36 36 ngfft41 40 40 40 ngfft42 40 40 40 ngfft51 48 48 48 ngfft52 48 48 48 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 1.0000000000E+00 strten11 1.4468128601E-04 1.1089831421E-04 1.1089831421E-04 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten12 7.2457734512E-05 7.2457734512E-05 7.2457734512E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten21 3.8669697927E-05 3.3500306750E-05 3.3500306750E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten22 1.7509894313E-05 1.7509894313E-05 1.7509894313E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten31 1.7885530354E-05 1.6643173323E-05 1.6643173323E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten32 7.1190816076E-06 7.1190816076E-06 7.1190816076E-06 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten41 1.0977857058E-05 1.0129862652E-05 1.0129862652E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten42 3.9411367876E-06 3.9411367876E-06 3.9411367876E-06 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten51 7.2806588176E-06 6.6559641166E-06 6.6559641166E-06 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten52 2.5640630706E-06 2.5640630706E-06 2.5640630706E-06 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten61 5.0786182731E-06 4.6695661684E-06 4.6695661684E-06 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten62 1.7851233669E-06 1.7851233669E-06 1.7851233669E-06 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 symafm11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 symafm12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 symafm21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 symafm22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 symafm31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 symafm32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 symafm41 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 symafm42 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 symafm51 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 symafm52 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 symafm61 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 symafm62 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 symrel11 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1 1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 -1 0 1 0 1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 0 1 0 symrel12 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1 0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1 1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 -1 -1 0 0 0 1 0 0 0 1 1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1 1 0 0 0 1 0 1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 -1 0 1 0 1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 0 1 0 0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1 1 0 0 0 1 0 0 0 1 -1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0 0 0 1 1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1 0 1 0 -1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1 0 1 0 1 0 0 symrel21 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -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 symrel22 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1 0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1 1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 -1 -1 0 0 0 1 0 0 0 1 1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1 1 0 0 0 1 0 1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 -1 0 1 0 1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 0 1 0 0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1 1 0 0 0 1 0 0 0 1 -1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0 0 0 1 1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1 0 1 0 -1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1 0 1 0 1 0 0 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 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znucl 1.00000 ================================================================================ - Total cpu time (s,m,h): 11.3 0.19 0.003 - Total wall clock time (s,m,h): 11.4 0.19 0.003 - - For major independent code sections, cpu and wall times (sec), - as well as % of the time and number of calls for node 0- - - cpu_time = 11.3, wall_time = 11.4 - - routine cpu % wall % number of calls Gflops Speedup Efficacity - (-1=no count) - xc:pot/=fourdp 3.064 27.1 3.074 27.1 169 -1.00 1.00 1.00 - ewald 1.496 13.2 1.497 13.2 30 -1.00 1.00 1.00 - fourwf%(pot) 1.179 10.4 1.198 10.5 1104 -1.00 0.98 0.98 - stress 1.146 10.2 1.147 10.1 30 -1.00 1.00 1.00 - ewald2 (+vdw_dftd) 0.976 8.6 0.978 8.6 30 -1.00 1.00 1.00 - fourdp 0.847 7.5 0.849 7.5 823 -1.00 1.00 1.00 - symrhg(no FFT) 0.359 3.2 0.368 3.2 191 -1.00 0.97 0.97 - invars2 0.352 3.1 0.353 3.1 12 -1.00 1.00 1.00 - forces 0.292 2.6 0.298 2.6 119 -1.00 0.98 0.98 - timing timab 0.141 1.3 0.141 1.2 11 -1.00 1.00 1.00 - nonlop(apply) 0.117 1.0 0.113 1.0 1104 -1.00 1.03 1.03 - abinit(2) 0.106 0.9 0.106 0.9 1 -1.00 1.00 1.00 - fourwf%(den) 0.075 0.7 0.069 0.6 139 -1.00 1.09 1.09 - others (116) 0.232 2.1 0.212 1.9 -1 -1.00 1.09 1.09 - - - subtotal 10.382 91.9 10.403 91.6 1.00 1.00 - For major independent code sections, cpu and wall times (sec), - as well as % of the total time and number of calls - - cpu_time = 11.3, wall_time = 11.4 - - routine cpu % wall % number of calls Gflops Speedup Efficacity - (-1=no count) - xc:pot/=fourdp 3.064 27.1 3.074 27.1 169 -1.00 1.00 1.00 - ewald 1.496 13.2 1.497 13.2 30 -1.00 1.00 1.00 - fourwf%(pot) 1.179 10.4 1.198 10.5 1104 -1.00 0.98 0.98 - stress 1.146 10.2 1.147 10.1 30 -1.00 1.00 1.00 - ewald2 (+vdw_dftd) 0.976 8.6 0.978 8.6 30 -1.00 1.00 1.00 - fourdp 0.847 7.5 0.849 7.5 823 -1.00 1.00 1.00 - symrhg(no FFT) 0.359 3.2 0.368 3.2 191 -1.00 0.97 0.97 - invars2 0.352 3.1 0.353 3.1 12 -1.00 1.00 1.00 - forces 0.292 2.6 0.298 2.6 119 -1.00 0.98 0.98 - timing timab 0.141 1.3 0.141 1.2 11 -1.00 1.00 1.00 - nonlop(apply) 0.117 1.0 0.113 1.0 1104 -1.00 1.03 1.03 - abinit(2) 0.106 0.9 0.106 0.9 1 -1.00 1.00 1.00 - fourwf%(den) 0.075 0.7 0.069 0.6 139 -1.00 1.09 1.09 - others (116) 0.232 2.1 0.212 1.9 -1 -1.00 1.09 1.09 - - subtotal 10.382 91.9 10.403 91.6 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= 11.3 wall= 11.4 ================================================================================ Calculation completed. .Delivered 29 WARNINGs and 22 COMMENTs to log file. +Overall time at end (sec) : cpu= 11.3 wall= 11.4