.Version 9.11.2 of ABINIT .(MPI version, prepared for a x86_64_linux_gnu9.3 computer) .Copyright (C) 1998-2024 ABINIT group . ABINIT comes with ABSOLUTELY NO WARRANTY. It is free software, and you are welcome to redistribute it under certain conditions (GNU General Public License, see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt). ABINIT is a project of the Universite Catholique de Louvain, Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt . Please read https://docs.abinit.org/theory/acknowledgments for suggested acknowledgments of the ABINIT effort. For more information, see https://www.abinit.org . .Starting date : Sat 15 Jul 2023. - ( at 12h08 ) - input file -> /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/TestBot_MPI1/v8_t81/t81.abi - output file -> t81.abo - root for input files -> t81i - root for output files -> t81o DATASET 1 : space group F-4 3 m (#216); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 1. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 12 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 2 occopt = 1 xclevel = 1 - mband = 4 mffmem = 1 mkmem = 2 mpw = 77 nfft = 1728 nkpt = 2 ================================================================================ P This job should need less than 1.356 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.011 Mbytes ; DEN or POT disk file : 0.015 Mbytes. ================================================================================ DATASET 2 : space group F-4 3 m (#216); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 2. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 12 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 2 occopt = 1 xclevel = 1 - mband = 4 mffmem = 1 mkmem = 16 mpw = 77 nfft = 1728 nkpt = 16 ================================================================================ P This job should need less than 1.442 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.077 Mbytes ; DEN or POT disk file : 0.015 Mbytes. ================================================================================ DATASET 3 : space group F-4 3 m (#216); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 3 (RF). intxc = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 12 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 2 occopt = 1 xclevel = 1 - mband = 4 mffmem = 1 mkmem = 16 - mkqmem = 16 mk1mem = 16 mpw = 77 nfft = 1728 nkpt = 16 ================================================================================ P This job should need less than 1.430 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.077 Mbytes ; DEN or POT disk file : 0.015 Mbytes. ================================================================================ DATASET 4 : space group F-4 3 m (#216); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 4 (RF). intxc = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 12 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 2 occopt = 1 xclevel = 1 - mband = 4 mffmem = 1 mkmem = 16 - mkqmem = 16 mk1mem = 16 mpw = 77 nfft = 1728 nkpt = 16 ================================================================================ P This job should need less than 1.430 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.077 Mbytes ; DEN or POT disk file : 0.015 Mbytes. ================================================================================ DATASET 5 : space group F-4 3 m (#216); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 5 (RF). intxc = 0 iscf = 7 lmnmax = 4 lnmax = 2 mgfft = 12 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 2 occopt = 1 xclevel = 1 - mband = 4 mffmem = 1 mkmem = 16 - mkqmem = 16 mk1mem = 16 mpw = 77 nfft = 1728 nkpt = 16 ================================================================================ P This job should need less than 1.527 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.077 Mbytes ; DEN or POT disk file : 0.015 Mbytes. ================================================================================ DATASET 6 : space group F-4 3 m (#216); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 6 (RF). intxc = 0 iscf = 7 lmnmax = 4 lnmax = 2 mgfft = 12 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 2 occopt = 1 xclevel = 1 - mband = 4 mffmem = 1 mkmem = 16 - mkqmem = 16 mk1mem = 16 mpw = 77 nfft = 1728 nkpt = 16 ================================================================================ P This job should need less than 1.527 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.077 Mbytes ; DEN or POT disk file : 0.015 Mbytes. ================================================================================ DATASET 7 : space group F-4 3 m (#216); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 7. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 12 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 2 occopt = 1 xclevel = 1 - mband = 4 mffmem = 1 mkmem = 16 mpw = 77 nfft = 1728 nkpt = 16 ================================================================================ P This job should need less than 1.442 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.077 Mbytes ; DEN or POT disk file : 0.015 Mbytes. ================================================================================ -------------------------------------------------------------------------------- ------------- Echo of variables that govern the present computation ------------ -------------------------------------------------------------------------------- - - outvars: echo of selected default values - iomode0 = 0 , fftalg0 =312 , wfoptalg0 = 0 - - outvars: echo of global parameters not present in the input file - max_nthreads = 0 - -outvars: echo values of preprocessed input variables -------- acell 1.0640000000E+01 1.0640000000E+01 1.0640000000E+01 Bohr amu 2.69815390E+01 7.49215900E+01 d3e_pert1_elfd1 0 d3e_pert1_elfd2 0 d3e_pert1_elfd3 0 d3e_pert1_elfd4 0 d3e_pert1_elfd5 0 d3e_pert1_elfd6 0 d3e_pert1_elfd7 1 d3e_pert1_phon1 0 d3e_pert1_phon2 0 d3e_pert1_phon3 0 d3e_pert1_phon4 0 d3e_pert1_phon5 0 d3e_pert1_phon6 0 d3e_pert1_phon7 1 d3e_pert2_elfd1 0 d3e_pert2_elfd2 0 d3e_pert2_elfd3 0 d3e_pert2_elfd4 0 d3e_pert2_elfd5 0 d3e_pert2_elfd6 0 d3e_pert2_elfd7 1 d3e_pert3_elfd1 0 d3e_pert3_elfd2 0 d3e_pert3_elfd3 0 d3e_pert3_elfd4 0 d3e_pert3_elfd5 0 d3e_pert3_elfd6 0 d3e_pert3_elfd7 1 ecut 3.00000000E+00 Hartree - fftalg 312 getddk1 0 getddk2 0 getddk3 0 getddk4 3 getddk5 3 getddk6 3 getddk7 3 getdelfd1 0 getdelfd2 0 getdelfd3 0 getdelfd4 0 getdelfd5 0 getdelfd6 4 getdelfd7 0 getdkdk1 0 getdkdk2 0 getdkdk3 0 getdkdk4 0 getdkdk5 0 getdkdk6 5 getdkdk7 0 getdkde1 0 getdkde2 0 getdkde3 0 getdkde4 0 getdkde5 0 getdkde6 0 getdkde7 6 getden1 0 getden2 1 getden3 2 getden4 2 getden5 2 getden6 2 getden7 2 getwfk1 0 getwfk2 1 getwfk3 2 getwfk4 2 getwfk5 2 getwfk6 2 getwfk7 2 get1den1 0 get1den2 0 get1den3 0 get1den4 0 get1den5 0 get1den6 4 get1den7 4 get1wf1 0 get1wf2 0 get1wf3 0 get1wf4 0 get1wf5 0 get1wf6 0 get1wf7 4 ixc 7 jdtset 1 2 3 4 5 6 7 kpt1 -2.50000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 0.00000000E+00 0.00000000E+00 kpt2 -2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 -2.50000000E-01 -2.50000000E-01 2.50000000E-01 -2.50000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 2.50000000E-01 5.00000000E-01 -2.50000000E-01 5.00000000E-01 -2.50000000E-01 -2.50000000E-01 -2.50000000E-01 5.00000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 kpt3 -2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 -2.50000000E-01 -2.50000000E-01 2.50000000E-01 -2.50000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 2.50000000E-01 5.00000000E-01 -2.50000000E-01 5.00000000E-01 -2.50000000E-01 -2.50000000E-01 -2.50000000E-01 5.00000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 kpt4 -2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 -2.50000000E-01 -2.50000000E-01 2.50000000E-01 -2.50000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 2.50000000E-01 5.00000000E-01 -2.50000000E-01 5.00000000E-01 -2.50000000E-01 -2.50000000E-01 -2.50000000E-01 5.00000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 kpt5 -2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 -2.50000000E-01 -2.50000000E-01 2.50000000E-01 -2.50000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 2.50000000E-01 5.00000000E-01 -2.50000000E-01 5.00000000E-01 -2.50000000E-01 -2.50000000E-01 -2.50000000E-01 5.00000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 kpt6 -2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 -2.50000000E-01 -2.50000000E-01 2.50000000E-01 -2.50000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 2.50000000E-01 5.00000000E-01 -2.50000000E-01 5.00000000E-01 -2.50000000E-01 -2.50000000E-01 -2.50000000E-01 5.00000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 kpt7 -2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 -2.50000000E-01 -2.50000000E-01 2.50000000E-01 -2.50000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 2.50000000E-01 5.00000000E-01 -2.50000000E-01 5.00000000E-01 -2.50000000E-01 -2.50000000E-01 -2.50000000E-01 5.00000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 kptopt1 1 kptopt2 2 kptopt3 2 kptopt4 2 kptopt5 2 kptopt6 2 kptopt7 2 kptrlatt 2 -2 2 -2 2 2 -2 -2 2 kptrlen 2.12800000E+01 P mkmem1 2 P mkmem2 16 P mkmem3 16 P mkmem4 16 P mkmem5 16 P mkmem6 16 P mkmem7 16 P mkqmem1 2 P mkqmem2 16 P mkqmem3 16 P mkqmem4 16 P mkqmem5 16 P mkqmem6 16 P mkqmem7 16 P mk1mem1 2 P mk1mem2 16 P mk1mem3 16 P mk1mem4 16 P mk1mem5 16 P mk1mem6 16 P mk1mem7 16 natom 2 nband1 4 nband2 4 nband3 4 nband4 4 nband5 4 nband6 4 nband7 4 ndtset 7 ngfft 12 12 12 nkpt1 2 nkpt2 16 nkpt3 16 nkpt4 16 nkpt5 16 nkpt6 16 nkpt7 16 nline1 4 nline2 4 nline3 100 nline4 4 nline5 100 nline6 100 nline7 4 nstep1 100 nstep2 100 nstep3 1 nstep4 100 nstep5 1 nstep6 1 nstep7 100 nsym 24 ntypat 2 occ1 2.000000 2.000000 2.000000 2.000000 occ2 2.000000 2.000000 2.000000 2.000000 occ3 2.000000 2.000000 2.000000 2.000000 occ4 2.000000 2.000000 2.000000 2.000000 occ5 2.000000 2.000000 2.000000 2.000000 occ6 2.000000 2.000000 2.000000 2.000000 occ7 2.000000 2.000000 2.000000 2.000000 optdriver1 0 optdriver2 0 optdriver3 1 optdriver4 1 optdriver5 1 optdriver6 1 optdriver7 5 prepanl1 0 prepanl2 0 prepanl3 0 prepanl4 1 prepanl5 1 prepanl6 1 prepanl7 0 prtpot1 0 prtpot2 0 prtpot3 1 prtpot4 1 prtpot5 1 prtpot6 1 prtpot7 0 rfddk1 0 rfddk2 0 rfddk3 1 rfddk4 0 rfddk5 0 rfddk6 0 rfddk7 0 rfelfd1 0 rfelfd2 0 rfelfd3 0 rfelfd4 3 rfelfd5 0 rfelfd6 0 rfelfd7 0 rfphon1 0 rfphon2 0 rfphon3 0 rfphon4 1 rfphon5 0 rfphon6 0 rfphon7 0 rf2_dkdk1 0 rf2_dkdk2 0 rf2_dkdk3 0 rf2_dkdk4 0 rf2_dkdk5 1 rf2_dkdk6 0 rf2_dkdk7 0 rf2_dkde1 0 rf2_dkde2 0 rf2_dkde3 0 rf2_dkde4 0 rf2_dkde5 0 rf2_dkde6 1 rf2_dkde7 0 rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01 spgroup 216 symrel 1 0 0 0 1 0 0 0 1 0 -1 1 0 -1 0 1 -1 0 -1 0 0 -1 0 1 -1 1 0 0 1 -1 1 0 -1 0 0 -1 -1 0 0 -1 1 0 -1 0 1 0 -1 1 1 -1 0 0 -1 0 1 0 0 0 0 1 0 1 0 0 1 -1 0 0 -1 1 0 -1 -1 0 1 -1 1 0 -1 0 0 0 -1 0 1 -1 0 0 -1 1 1 0 -1 0 0 -1 0 1 -1 0 1 0 0 0 1 1 0 0 1 0 -1 0 1 -1 0 0 -1 0 -1 0 0 -1 1 1 -1 0 -1 0 1 -1 0 0 -1 1 0 0 1 0 1 0 0 0 0 1 0 0 -1 0 1 -1 1 0 -1 1 -1 0 0 -1 1 0 -1 0 0 0 1 1 0 0 0 1 0 -1 1 0 -1 0 0 -1 0 1 0 0 1 0 1 0 1 0 0 1 -1 0 0 -1 0 0 -1 1 0 0 -1 1 0 -1 0 1 -1 -1 1 0 -1 0 1 -1 0 0 tolrde1 5.00000000E-03 tolrde2 5.00000000E-03 tolrde3 1.00000000E-30 tolrde4 5.00000000E-03 tolrde5 5.00000000E-03 tolrde6 5.00000000E-03 tolrde7 5.00000000E-03 tolvrs1 1.00000000E-08 tolvrs2 0.00000000E+00 tolvrs3 0.00000000E+00 tolvrs4 0.00000000E+00 tolvrs5 0.00000000E+00 tolvrs6 0.00000000E+00 tolvrs7 0.00000000E+00 tolwfr1 0.00000000E+00 tolwfr2 1.00000000E-28 tolwfr3 1.00000000E-28 tolwfr4 1.00000000E-28 tolwfr5 1.00000000E-28 tolwfr6 1.00000000E-28 tolwfr7 1.00000000E-28 typat 1 2 usepead1 1 usepead2 1 usepead3 1 usepead4 1 usepead5 1 usepead6 1 usepead7 0 useylm1 0 useylm2 0 useylm3 0 useylm4 0 useylm5 1 useylm6 1 useylm7 0 wtk1 0.75000 0.25000 wtk2 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 wtk3 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 wtk4 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 wtk5 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 wtk6 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 wtk7 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.4076113748E+00 1.4076113748E+00 1.4076113748E+00 xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.6600000000E+00 2.6600000000E+00 2.6600000000E+00 xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.5000000000E-01 2.5000000000E-01 2.5000000000E-01 znucl 13.00000 33.00000 ================================================================================ chkinp: Checking input parameters for consistency, jdtset= 1. chkinp: Checking input parameters for consistency, jdtset= 2. chkinp: Checking input parameters for consistency, jdtset= 3. chkinp: Checking input parameters for consistency, jdtset= 4. chkinp: Checking input parameters for consistency, jdtset= 5. chkinp: Checking input parameters for consistency, jdtset= 6. chkinp: Checking input parameters for consistency, jdtset= 7. ================================================================================ == DATASET 1 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 1, } dimensions: {natom: 2, nkpt: 2, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 77, } cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... Exchange-correlation functional for the present dataset will be: LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7 Citation for XC functional: J.P.Perdew and Y.Wang, PRB 45, 13244 (1992) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.3200000 5.3200000 G(1)= -0.0939850 0.0939850 0.0939850 R(2)= 5.3200000 0.0000000 5.3200000 G(2)= 0.0939850 -0.0939850 0.0939850 R(3)= 5.3200000 5.3200000 0.0000000 G(3)= 0.0939850 0.0939850 -0.0939850 Unit cell volume ucvol= 3.0113754E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12 ecut(hartree)= 3.000 => boxcut(ratio)= 2.04564 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/PseudosTM_pwteter/13al.pspnc - pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/PseudosTM_pwteter/13al.pspnc - Troullier-Martins psp for element Al Thu Oct 27 17:31:05 EDT 1994 - 13.00000 3.00000 940714 znucl, zion, pspdat 1 1 2 2 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well 0 4.657 11.889 1 2.2761078 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 1 1.829 2.761 1 2.2761078 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 2 0.000 0.000 0 2.2761078 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 2.09673076353074 0.12648111154518 1.01742091001718 rchrg,fchrg,qchrg pspatm : epsatm= 0.22155260 --- l ekb(1:nproj) --> 0 2.540658 1 1.353815 pspatm: atomic psp has been read and splines computed - pspini: atom type 2 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/PseudosTM_pwteter/33as.pspnc - pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/PseudosTM_pwteter/33as.pspnc - Troullier-Martins psp for element As Thu Oct 27 17:37:14 EDT 1994 - 33.00000 5.00000 940714 znucl, zion, pspdat 1 1 1 1 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well 0 4.772 10.829 1 2.5306160 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 1 2.745 5.580 0 2.5306160 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 2.05731715564010 0.36322996461007 2.76014815959125 rchrg,fchrg,qchrg pspatm : epsatm= 27.20579911 --- l ekb(1:nproj) --> 0 0.838751 pspatm: atomic psp has been read and splines computed 2.19418814E+02 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 76.250 76.239 ================================================================================ --- !BeginCycle iteration_state: {dtset: 1, } solver: {iscf: 7, nstep: 100, nline: 4, wfoptalg: 0, } tolerances: {tolvrs: 1.00E-08, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -10.092548684916 -1.009E+01 1.551E-03 1.307E+00 ETOT 2 -10.100235425607 -7.687E-03 1.217E-09 5.196E-02 ETOT 3 -10.100466773323 -2.313E-04 1.863E-06 3.847E-03 ETOT 4 -10.100478303508 -1.153E-05 5.413E-08 1.281E-04 ETOT 5 -10.100478521604 -2.181E-07 1.153E-09 1.047E-06 ETOT 6 -10.100478524034 -2.430E-09 1.199E-11 2.270E-08 ETOT 7 -10.100478524078 -4.337E-11 1.480E-13 1.156E-09 At SCF step 7 vres2 = 1.16E-09 < tolvrs= 1.00E-08 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 2.54653745E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 2.54653745E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 2.54653745E-04 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 1, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.3200000, 5.3200000, ] - [ 5.3200000, 0.0000000, 5.3200000, ] - [ 5.3200000, 5.3200000, 0.0000000, ] lattice_lengths: [ 7.52362, 7.52362, 7.52362, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 3.0113754E+02 convergence: {deltae: -4.337E-11, res2: 1.156E-09, residm: 1.480E-13, diffor: null, } etotal : -1.01004785E+01 entropy : 0.00000000E+00 fermie : 6.89927524E-02 cartesian_stress_tensor: # hartree/bohr^3 - [ 2.54653745E-04, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 2.54653745E-04, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 2.54653745E-04, ] pressure_GPa: -7.4922E+00 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al] - [ 2.5000E-01, 2.5000E-01, 2.5000E-01, As] cartesian_forces: # hartree/bohr - [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ] - [ -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 density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 0.89764289 2 2.00000 2.51981174 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 67.380E-15; max= 14.796E-14 reduced coordinates (array xred) for 2 atoms 0.000000000000 0.000000000000 0.000000000000 0.250000000000 0.250000000000 0.250000000000 rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 2 0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 2 1.40761137484940 1.40761137484940 1.40761137484940 cartesian forces (hartree/bohr) at end: 1 -0.00000000000000 -0.00000000000000 -0.00000000000000 2 -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 2 -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= 10.640000000000 10.640000000000 10.640000000000 bohr = 5.630445499398 5.630445499398 5.630445499398 angstroms prteigrs : about to open file t81o_DS1_EIG Fermi (or HOMO) energy (hartree) = 0.06899 Average Vxc (hartree)= -0.34367 Eigenvalues (hartree) for nkpt= 2 k points: kpt# 1, nband= 4, wtk= 0.75000, kpt= -0.2500 0.5000 0.0000 (reduced coord) -0.28730 -0.10011 -0.01721 0.02498 prteigrs : prtvol=0 or 1, do not print more k-points. --- !EnergyTerms iteration_state : {dtset: 1, } comment : Components of total free energy in Hartree kinetic : 2.92367598187766E+00 hartree : 8.03832303232749E-01 xc : -4.34217133174917E+00 Ewald energy : -8.45598635435666E+00 psp_core : 7.28633223792855E-01 local_psp : -2.40142797184211E+00 non_local_psp : 6.42965624966819E-01 total_energy : -1.01004785240779E+01 total_energy_eV : -2.74847998288369E+02 band_energy : -6.83849739190290E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 2.54653745E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 2.54653745E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 2.54653745E-04 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -7.4922E+00 GPa] - sigma(1 1)= 7.49217058E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 7.49217058E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 7.49217058E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 2 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 2, } dimensions: {natom: 2, nkpt: 16, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 77, } cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 1. mkfilename : getden/=0, take file _DEN from output of DATASET 1. Exchange-correlation functional for the present dataset will be: LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7 Citation for XC functional: J.P.Perdew and Y.Wang, PRB 45, 13244 (1992) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.3200000 5.3200000 G(1)= -0.0939850 0.0939850 0.0939850 R(2)= 5.3200000 0.0000000 5.3200000 G(2)= 0.0939850 -0.0939850 0.0939850 R(3)= 5.3200000 5.3200000 0.0000000 G(3)= 0.0939850 0.0939850 -0.0939850 Unit cell volume ucvol= 3.0113754E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12 ecut(hartree)= 3.000 => boxcut(ratio)= 2.04564 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t81o_DS1_WFK _setup2: Arith. and geom. avg. npw (full set) are 76.250 76.239 ================================================================================ --- !BeginCycle iteration_state: {dtset: 2, } solver: {iscf: 7, nstep: 100, nline: 4, wfoptalg: 0, } tolerances: {tolwfr: 1.00E-28, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -10.100478524078 -1.010E+01 9.737E-20 1.287E-11 ETOT 2 -10.100478524078 -2.842E-14 2.030E-21 5.410E-13 ETOT 3 -10.100478524078 1.421E-14 7.785E-18 3.269E-14 ETOT 4 -10.100478524078 -2.487E-14 7.573E-19 1.027E-15 ETOT 5 -10.100478524078 3.553E-14 7.720E-21 6.945E-18 ETOT 6 -10.100478524078 -1.776E-14 3.489E-23 1.264E-19 ETOT 7 -10.100478524078 3.553E-15 1.404E-25 4.295E-21 ETOT 8 -10.100478524078 -1.954E-14 4.004E-26 2.854E-23 ETOT 9 -10.100478524078 -3.553E-15 7.117E-28 2.393E-25 ETOT 10 -10.100478524078 -7.105E-15 6.192E-29 4.487E-26 At SCF step 10 max residual= 6.19E-29 < tolwfr= 1.00E-28 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 2.54650509E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 2.54650509E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 2.54650509E-04 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 2, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.3200000, 5.3200000, ] - [ 5.3200000, 0.0000000, 5.3200000, ] - [ 5.3200000, 5.3200000, 0.0000000, ] lattice_lengths: [ 7.52362, 7.52362, 7.52362, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 3.0113754E+02 convergence: {deltae: -7.105E-15, res2: 4.487E-26, residm: 6.192E-29, diffor: null, } etotal : -1.01004785E+01 entropy : 0.00000000E+00 fermie : 6.89926778E-02 cartesian_stress_tensor: # hartree/bohr^3 - [ 2.54650509E-04, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 2.54650509E-04, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 2.54650509E-04, ] pressure_GPa: -7.4921E+00 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al] - [ 2.5000E-01, 2.5000E-01, 2.5000E-01, As] cartesian_forces: # hartree/bohr - [ -1.23568438E-31, 1.23568438E-31, 1.23568438E-31, ] - [ 1.23568438E-31, -1.23568438E-31, -1.23568438E-31, ] force_length_stats: {min: 2.14026812E-31, max: 2.14026812E-31, mean: 2.14026812E-31, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 0.89764304 2 2.00000 2.51981247 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 41.555E-30; max= 61.924E-30 reduced coordinates (array xred) for 2 atoms 0.000000000000 0.000000000000 0.000000000000 0.250000000000 0.250000000000 0.250000000000 rms dE/dt= 1.0735E-30; max dE/dt= 2.6295E-30; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 2 0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 2 1.40761137484940 1.40761137484940 1.40761137484940 cartesian forces (hartree/bohr) at end: 1 -0.00000000000000 0.00000000000000 0.00000000000000 2 0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 1.2356844E-31 1.2356844E-31 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00000000000000 0.00000000000000 0.00000000000000 2 0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 6.3541440E-30 6.3541440E-30 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.640000000000 10.640000000000 10.640000000000 bohr = 5.630445499398 5.630445499398 5.630445499398 angstroms prteigrs : about to open file t81o_DS2_EIG Fermi (or HOMO) energy (hartree) = 0.06899 Average Vxc (hartree)= -0.34367 Eigenvalues (hartree) for nkpt= 16 k points: kpt# 1, nband= 4, wtk= 0.06250, kpt= -0.2500 0.5000 0.0000 (reduced coord) -0.28730 -0.10011 -0.01721 0.02498 prteigrs : prtvol=0 or 1, do not print more k-points. --- !EnergyTerms iteration_state : {dtset: 2, } comment : Components of total free energy in Hartree kinetic : 2.92367646480843E+00 hartree : 8.03832674385484E-01 xc : -4.34217157119209E+00 Ewald energy : -8.45598635435666E+00 psp_core : 7.28633223792855E-01 local_psp : -2.40142882765491E+00 non_local_psp : 6.42965866139295E-01 total_energy : -1.01004785240776E+01 total_energy_eV : -2.74847998288362E+02 band_energy : -6.83850400291686E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 2.54650509E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 2.54650509E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 2.54650509E-04 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -7.4921E+00 GPa] - sigma(1 1)= 7.49207539E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 7.49207539E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 7.49207539E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 3 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 3, } dimensions: {natom: 2, nkpt: 16, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 77, } cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 1, rfddk: 1, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 2. mkfilename : getden/=0, take file _DEN from output of DATASET 2. Exchange-correlation functional for the present dataset will be: LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7 Citation for XC functional: J.P.Perdew and Y.Wang, PRB 45, 13244 (1992) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.3200000 5.3200000 G(1)= -0.0939850 0.0939850 0.0939850 R(2)= 5.3200000 0.0000000 5.3200000 G(2)= 0.0939850 -0.0939850 0.0939850 R(3)= 5.3200000 5.3200000 0.0000000 G(3)= 0.0939850 0.0939850 -0.0939850 Unit cell volume ucvol= 3.0113754E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12 ecut(hartree)= 3.000 => boxcut(ratio)= 2.04564 -------------------------------------------------------------------------------- ==> initialize data related to q vector <== The list of irreducible perturbations for this q vector is: 1) idir= 1 ipert= 3 2) idir= 2 ipert= 3 3) idir= 3 ipert= 3 ================================================================================ -------------------------------------------------------------------------------- Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000 Perturbation : derivative vs k along direction 1 dfpt_looppert : COMMENT - In a d/dk calculation, iscf is set to -3 automatically. The set of symmetries contains only one element for this perturbation. symkpt : not enough symmetry to change the number of k points. -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- Initialisation of the first-order wave-functions : ireadwf= 0 --- !BeginCycle iteration_state: {dtset: 3, } solver: {iscf: 7, nstep: 1, nline: 100, wfoptalg: 0, } tolerances: {tolwfr: 1.00E-28, } ... iter 2DEtotal(Ha) deltaE(Ha) residm vres2 -ETOT 1 -9.7633050158971 -9.763E+00 8.699E-29 0.000E+00 At SCF step 1 max residual= 8.70E-29 < tolwfr= 1.00E-28 =>converged. ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 19.338E-30; max= 86.988E-30 dfpt_looppert : ek2= 1.6738545539E+01 f-sum rule ratio= 1.1843057472E+00 prteigrs : about to open file t81t_1WF1_EIG Expectation of eigenvalue derivatives (hartree) for nkpt= 16 k points: (in case of degenerate eigenvalues, averaged derivative) kpt# 1, nband= 4, wtk= 0.06250, kpt= -0.2500 0.5000 0.0000 (reduced coord) -0.06452 -0.07037 0.18504 0.15266 prteigrs : prtvol=0 or 1, do not print more k-points. Eight components of 2nd-order total energy (hartree) are 1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions kin0= 2.86122118E+01 eigvalue= -2.25812375E+00 local= -2.47006378E+01 4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs kin1= -1.98235557E+01 Hartree= 0.00000000E+00 xc= 0.00000000E+00 7,8,9: eventually, occupation + non-local contributions edocc= 0.00000000E+00 enl0= 8.10985474E+00 enl1= 2.96945649E-01 1-9 gives the relaxation energy (to be shifted if some occ is /=2.0) erelax= -9.76330502E+00 No Ewald or frozen-wf contrib.: the relaxation energy is the total one 2DEtotal= -0.9763305016E+01 Ha. Also 2DEtotal= -0.265673040530E+03 eV ( non-var. 2DEtotal : -9.7633050159E+00 Ha) -------------------------------------------------------------------------------- Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000 Perturbation : derivative vs k along direction 2 The set of symmetries contains only one element for this perturbation. symkpt : not enough symmetry to change the number of k points. -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- Initialisation of the first-order wave-functions : ireadwf= 0 --- !BeginCycle iteration_state: {dtset: 3, } solver: {iscf: 7, nstep: 1, nline: 100, wfoptalg: 0, } tolerances: {tolwfr: 1.00E-28, } ... iter 2DEtotal(Ha) deltaE(Ha) residm vres2 -ETOT 1 -9.7633050157440 -9.763E+00 8.701E-29 0.000E+00 At SCF step 1 max residual= 8.70E-29 < tolwfr= 1.00E-28 =>converged. ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 19.503E-30; max= 87.008E-30 dfpt_looppert : ek2= 1.6738545539E+01 f-sum rule ratio= 1.1843057472E+00 prteigrs : about to open file t81t_1WF1_EIG Expectation of eigenvalue derivatives (hartree) for nkpt= 16 k points: (in case of degenerate eigenvalues, averaged derivative) kpt# 1, nband= 4, wtk= 0.06250, kpt= -0.2500 0.5000 0.0000 (reduced coord) -0.09552 0.15895 0.19137 -0.04242 prteigrs : prtvol=0 or 1, do not print more k-points. Eight components of 2nd-order total energy (hartree) are 1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions kin0= 2.86122118E+01 eigvalue= -2.25812375E+00 local= -2.47006378E+01 4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs kin1= -1.98235557E+01 Hartree= 0.00000000E+00 xc= 0.00000000E+00 7,8,9: eventually, occupation + non-local contributions edocc= 0.00000000E+00 enl0= 8.10985474E+00 enl1= 2.96945649E-01 1-9 gives the relaxation energy (to be shifted if some occ is /=2.0) erelax= -9.76330502E+00 No Ewald or frozen-wf contrib.: the relaxation energy is the total one 2DEtotal= -0.9763305016E+01 Ha. Also 2DEtotal= -0.265673040526E+03 eV ( non-var. 2DEtotal : -9.7633050157E+00 Ha) -------------------------------------------------------------------------------- Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000 Perturbation : derivative vs k along direction 3 The set of symmetries contains only one element for this perturbation. symkpt : not enough symmetry to change the number of k points. -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- Initialisation of the first-order wave-functions : ireadwf= 0 --- !BeginCycle iteration_state: {dtset: 3, } solver: {iscf: 7, nstep: 1, nline: 100, wfoptalg: 0, } tolerances: {tolwfr: 1.00E-28, } ... iter 2DEtotal(Ha) deltaE(Ha) residm vres2 -ETOT 1 -9.7633050155910 -9.763E+00 8.698E-29 0.000E+00 At SCF step 1 max residual= 8.70E-29 < tolwfr= 1.00E-28 =>converged. ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 19.334E-30; max= 86.983E-30 dfpt_looppert : ek2= 1.6738545539E+01 f-sum rule ratio= 1.1843057472E+00 prteigrs : about to open file t81t_1WF1_EIG Expectation of eigenvalue derivatives (hartree) for nkpt= 16 k points: (in case of degenerate eigenvalues, averaged derivative) kpt# 1, nband= 4, wtk= 0.06250, kpt= -0.2500 0.5000 0.0000 (reduced coord) 0.08002 -0.04429 -0.18821 -0.05512 prteigrs : prtvol=0 or 1, do not print more k-points. Eight components of 2nd-order total energy (hartree) are 1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions kin0= 2.86122118E+01 eigvalue= -2.25812375E+00 local= -2.47006378E+01 4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs kin1= -1.98235557E+01 Hartree= 0.00000000E+00 xc= 0.00000000E+00 7,8,9: eventually, occupation + non-local contributions edocc= 0.00000000E+00 enl0= 8.10985474E+00 enl1= 2.96945649E-01 1-9 gives the relaxation energy (to be shifted if some occ is /=2.0) erelax= -9.76330502E+00 No Ewald or frozen-wf contrib.: the relaxation energy is the total one 2DEtotal= -0.9763305016E+01 Ha. Also 2DEtotal= -0.265673040522E+03 eV ( non-var. 2DEtotal : -9.7633050156E+00 Ha) ================================================================================ ---- first-order wavefunction calculations are completed ---- Total localisation tensor (bohr^2) in cartesian coordinates WARNING : still subject to testing - especially symmetries. direction matrix element alpha beta real part imaginary part 1 1 5.0833652904 0.0000000000 1 2 2.5416826452 0.0000000000 1 3 2.5416826452 0.0000000000 2 1 2.5416826452 0.0000000000 2 2 5.0833652904 0.0000000000 2 3 2.5416826453 0.0000000000 3 1 2.5416826452 0.0000000000 3 2 2.5416826453 0.0000000000 3 3 5.0833652905 0.0000000000 respfn : d/dk was computed, but no 2DTE, so no DDB output. ================================================================================ == DATASET 4 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 4, } dimensions: {natom: 2, nkpt: 16, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 77, } cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 1, rfelfd: 3, rfphon: 1, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 2. mkfilename : getddk/=0, take file _1WF from output of DATASET 3. mkfilename : getden/=0, take file _DEN from output of DATASET 2. Exchange-correlation functional for the present dataset will be: LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7 Citation for XC functional: J.P.Perdew and Y.Wang, PRB 45, 13244 (1992) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.3200000 5.3200000 G(1)= -0.0939850 0.0939850 0.0939850 R(2)= 5.3200000 0.0000000 5.3200000 G(2)= 0.0939850 -0.0939850 0.0939850 R(3)= 5.3200000 5.3200000 0.0000000 G(3)= 0.0939850 0.0939850 -0.0939850 Unit cell volume ucvol= 3.0113754E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12 ecut(hartree)= 3.000 => boxcut(ratio)= 2.04564 -------------------------------------------------------------------------------- ==> initialize data related to q vector <== The list of irreducible perturbations for this q vector is: 1) idir= 1 ipert= 1 2) idir= 1 ipert= 2 3) idir= 1 ipert= 4 ================================================================================ The perturbation idir= 2 ipert= 1 is symmetric of a previously calculated perturbation. So, its SCF calculation is not needed. The perturbation idir= 3 ipert= 1 is symmetric of a previously calculated perturbation. So, its SCF calculation is not needed. The perturbation idir= 2 ipert= 2 is symmetric of a previously calculated perturbation. So, its SCF calculation is not needed. The perturbation idir= 3 ipert= 2 is symmetric of a previously calculated perturbation. So, its SCF calculation is not needed. -------------------------------------------------------------------------------- Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000 Perturbation : displacement of atom 1 along direction 1 symkpt : not enough symmetry to change the number of k points. -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- Initialisation of the first-order wave-functions : ireadwf= 0 --- !BeginCycle iteration_state: {dtset: 4, } solver: {iscf: 7, nstep: 100, nline: 4, wfoptalg: 0, } tolerances: {tolwfr: 1.00E-28, } ... iter 2DEtotal(Ha) deltaE(Ha) residm vres2 -ETOT 1 6.6809907647125 -1.387E+01 1.106E-02 1.834E+02 ETOT 2 5.2802058846356 -1.401E+00 7.043E-04 4.155E+00 ETOT 3 5.2548736566460 -2.533E-02 8.199E-06 1.071E-01 ETOT 4 5.2544143505821 -4.593E-04 2.365E-07 2.946E-03 ETOT 5 5.2544030770434 -1.127E-05 4.142E-09 4.663E-05 ETOT 6 5.2544029059166 -1.711E-07 1.192E-10 1.138E-06 ETOT 7 5.2544029015769 -4.340E-09 4.116E-12 1.082E-08 ETOT 8 5.2544029015257 -5.116E-11 3.723E-14 3.496E-10 ETOT 9 5.2544029015235 -2.236E-12 1.077E-15 2.898E-12 ETOT 10 5.2544029015235 -1.599E-14 7.306E-18 4.115E-14 ETOT 11 5.2544029015235 -2.132E-14 1.570E-19 3.807E-16 ETOT 12 5.2544029015235 -3.553E-15 1.152E-21 4.076E-18 ETOT 13 5.2544029015235 1.066E-14 1.502E-23 6.535E-20 ETOT 14 5.2544029015235 -1.066E-14 1.223E-25 5.085E-21 ETOT 15 5.2544029015235 1.776E-14 1.308E-26 1.275E-22 ETOT 16 5.2544029015235 -1.243E-14 4.419E-28 5.959E-24 ETOT 17 5.2544029015235 8.882E-15 9.828E-29 1.523E-25 At SCF step 17 max residual= 9.83E-29 < tolwfr= 1.00E-28 =>converged. -open ddk wf file :t81o_DS3_1WF7 -open ddk wf file :t81o_DS3_1WF8 -open ddk wf file :t81o_DS3_1WF9 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 52.703E-30; max= 98.284E-30 Thirteen components of 2nd-order total energy (hartree) are 1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions kin0= 1.80507015E+01 eigvalue= 5.31083472E-01 local= -1.26946392E+01 4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs loc psp = -5.21218855E+00 Hartree= 3.55956072E+00 xc= -1.51655432E+00 note that "loc psp" includes a xc core correction that could be resolved 7,8,9: eventually, occupation + non-local contributions edocc= 0.00000000E+00 enl0= 7.37110959E+00 enl1= -2.53903350E+01 1-9 gives the relaxation energy (to be shifted if some occ is /=2.0) erelax= -1.53012618E+01 10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald fr.local= -1.06742807E+01 fr.nonlo= 2.02916764E+01 Ewald= 1.18104987E+01 13,14 Frozen wf xc core corrections (1) and (2) frxc 1 = -4.80977090E+00 frxc 2 = 3.93754119E+00 Resulting in : 2DEtotal= 0.5254402902E+01 Ha. Also 2DEtotal= 0.142979574308E+03 eV (2DErelax= -1.5301261756E+01 Ha. 2DEnonrelax= 2.0555664658E+01 Ha) ( non-var. 2DEtotal : 5.2544029015E+00 Ha) -------------------------------------------------------------------------------- Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000 Perturbation : displacement of atom 2 along direction 1 symkpt : not enough symmetry to change the number of k points. -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- Initialisation of the first-order wave-functions : ireadwf= 0 --- !BeginCycle iteration_state: {dtset: 4, } solver: {iscf: 7, nstep: 100, nline: 4, wfoptalg: 0, } tolerances: {tolwfr: 1.00E-28, } ... iter 2DEtotal(Ha) deltaE(Ha) residm vres2 -ETOT 1 38.094297747242 -4.693E+01 1.021E-01 3.548E+03 ETOT 2 5.4475777014568 -3.265E+01 1.749E-02 1.771E+01 ETOT 3 5.2627144895304 -1.849E-01 1.463E-04 1.495E+00 ETOT 4 5.2545839248336 -8.131E-03 3.862E-06 2.815E-02 ETOT 5 5.2544762054389 -1.077E-04 9.317E-08 3.375E-04 ETOT 6 5.2544750597623 -1.146E-06 1.052E-09 1.123E-05 ETOT 7 5.2544749928854 -6.688E-08 2.879E-11 4.905E-07 ETOT 8 5.2544749907259 -2.159E-09 1.061E-12 6.914E-09 ETOT 9 5.2544749906892 -3.676E-11 1.556E-14 4.412E-11 ETOT 10 5.2544749906887 -5.116E-13 1.337E-16 4.066E-13 ETOT 11 5.2544749906889 1.847E-13 1.464E-18 4.869E-15 ETOT 12 5.2544749906887 -1.847E-13 1.603E-20 3.913E-17 ETOT 13 5.2544749906881 -6.111E-13 8.679E-23 1.196E-18 ETOT 14 5.2544749906890 8.953E-13 2.714E-24 7.993E-20 ETOT 15 5.2544749906888 -1.847E-13 2.738E-25 1.733E-21 ETOT 16 5.2544749906888 2.842E-14 6.936E-27 1.688E-23 ETOT 17 5.2544749906888 -1.421E-14 9.916E-29 1.197E-24 At SCF step 17 max residual= 9.92E-29 < tolwfr= 1.00E-28 =>converged. -open ddk wf file :t81o_DS3_1WF7 -open ddk wf file :t81o_DS3_1WF8 -open ddk wf file :t81o_DS3_1WF9 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 35.042E-30; max= 99.165E-30 Thirteen components of 2nd-order total energy (hartree) are 1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions kin0= 9.71515932E+01 eigvalue= -7.34673974E-01 local= -5.18425184E+01 4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs loc psp = -1.33280576E+02 Hartree= 3.58839790E+01 xc= -1.08989763E+01 note that "loc psp" includes a xc core correction that could be resolved 7,8,9: eventually, occupation + non-local contributions edocc= 0.00000000E+00 enl0= 1.02152330E+01 enl1= -2.62686972E+01 1-9 gives the relaxation energy (to be shifted if some occ is /=2.0) erelax= -7.97746365E+01 10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald fr.local= 5.73292541E+01 fr.nonlo= 1.30957380E+01 Ewald= 1.18104987E+01 13,14 Frozen wf xc core corrections (1) and (2) frxc 1 = -1.88200509E+01 frxc 2 = 2.16136715E+01 Resulting in : 2DEtotal= 0.5254474991E+01 Ha. Also 2DEtotal= 0.142981535954E+03 eV (2DErelax= -7.9774636454E+01 Ha. 2DEnonrelax= 8.5029111444E+01 Ha) ( non-var. 2DEtotal : 5.2544749907E+00 Ha) -------------------------------------------------------------------------------- Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000 Perturbation : homogeneous electric field along direction 1 symkpt : not enough symmetry to change the number of k points. -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- Initialisation of the first-order wave-functions : ireadwf= 0 - dfpt_looppert: read the DDK wavefunctions from file: t81o_DS3_1WF7 --- !BeginCycle iteration_state: {dtset: 4, } solver: {iscf: 7, nstep: 100, nline: 4, wfoptalg: 0, } tolerances: {tolwfr: 1.00E-28, } ... iter 2DEtotal(Ha) deltaE(Ha) residm vres2 -ETOT 1 -345.87266244532 -3.459E+02 8.399E-01 1.563E+03 ETOT 2 -360.54820180626 -1.468E+01 5.629E-03 9.925E+00 ETOT 3 -360.65438916712 -1.062E-01 1.094E-04 7.273E-01 ETOT 4 -360.65863968615 -4.251E-03 2.113E-06 2.764E-02 ETOT 5 -360.65875417088 -1.145E-04 8.546E-08 4.604E-04 ETOT 6 -360.65875624522 -2.074E-06 1.238E-09 2.102E-05 ETOT 7 -360.65875634409 -9.887E-08 5.092E-11 3.830E-07 ETOT 8 -360.65875634559 -1.506E-09 7.928E-13 4.202E-09 ETOT 9 -360.65875634561 -1.819E-11 7.752E-15 2.091E-11 ETOT 10 -360.65875634561 1.080E-12 6.903E-17 2.047E-13 ETOT 11 -360.65875634561 -1.705E-13 9.243E-19 2.587E-15 ETOT 12 -360.65875634561 -1.307E-12 1.087E-20 2.866E-17 ETOT 13 -360.65875634561 -1.137E-13 1.007E-22 8.930E-19 ETOT 14 -360.65875634561 9.663E-13 1.272E-24 5.057E-20 ETOT 15 -360.65875634561 2.842E-13 1.578E-25 1.150E-21 ETOT 16 -360.65875634561 2.274E-13 3.053E-27 1.883E-23 ETOT 17 -360.65875634561 2.274E-13 7.080E-29 4.779E-25 At SCF step 17 max residual= 7.08E-29 < tolwfr= 1.00E-28 =>converged. -open ddk wf file :t81o_DS3_1WF7 -open ddk wf file :t81o_DS3_1WF8 -open ddk wf file :t81o_DS3_1WF9 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 36.685E-30; max= 70.798E-30 Seven components of 2nd-order total energy (hartree) are 1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions kin0= 1.23902662E+03 eigvalue= -1.37708098E+02 local= -1.22348951E+03 4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs dotwf= -7.21317513E+02 Hartree= 4.35471504E+01 xc= -2.46925581E+01 7,8,9: eventually, occupation + non-local contributions edocc= 0.00000000E+00 enl0= 4.63975153E+02 enl1= 0.00000000E+00 1-9 gives the relaxation energy (to be shifted if some occ is /=2.0) erelax= -3.60658756E+02 No Ewald or frozen-wf contrib.: the relaxation energy is the total one 2DEtotal= -0.3606587563E+03 Ha. Also 2DEtotal= -0.981402386139E+04 eV ( non-var. 2DEtotal : -3.6065875635E+02 Ha) -------------------------------------------------------------------------------- Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000 Perturbation : homogeneous electric field along direction 2 symkpt : not enough symmetry to change the number of k points. -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- Initialisation of the first-order wave-functions : ireadwf= 0 - dfpt_looppert: read the DDK wavefunctions from file: t81o_DS3_1WF8 --- !BeginCycle iteration_state: {dtset: 4, } solver: {iscf: 7, nstep: 100, nline: 4, wfoptalg: 0, } tolerances: {tolwfr: 1.00E-28, } ... iter 2DEtotal(Ha) deltaE(Ha) residm vres2 -ETOT 1 -345.87429692699 -3.459E+02 8.399E-01 1.563E+03 ETOT 2 -360.54796557192 -1.467E+01 5.632E-03 9.938E+00 ETOT 3 -360.65437707521 -1.064E-01 1.096E-04 7.279E-01 ETOT 4 -360.65863922926 -4.262E-03 2.114E-06 2.770E-02 ETOT 5 -360.65875404091 -1.148E-04 8.445E-08 4.792E-04 ETOT 6 -360.65875623282 -2.192E-06 1.286E-09 2.158E-05 ETOT 7 -360.65875633204 -9.922E-08 4.951E-11 3.824E-07 ETOT 8 -360.65875633355 -1.504E-09 7.902E-13 4.241E-09 ETOT 9 -360.65875633356 -1.711E-11 7.841E-15 2.151E-11 ETOT 10 -360.65875633357 -7.958E-13 7.259E-17 2.055E-13 ETOT 11 -360.65875633357 4.547E-13 9.410E-19 2.755E-15 ETOT 12 -360.65875633357 -1.080E-12 1.248E-20 4.101E-17 ETOT 13 -360.65875633356 1.307E-12 1.044E-22 1.864E-18 ETOT 14 -360.65875633356 1.307E-12 3.913E-24 7.322E-20 ETOT 15 -360.65875633357 -1.535E-12 1.662E-25 1.234E-21 ETOT 16 -360.65875633356 4.547E-13 5.940E-27 1.363E-23 ETOT 17 -360.65875633356 -2.842E-13 6.580E-29 5.013E-25 At SCF step 17 max residual= 6.58E-29 < tolwfr= 1.00E-28 =>converged. -open ddk wf file :t81o_DS3_1WF7 -open ddk wf file :t81o_DS3_1WF8 -open ddk wf file :t81o_DS3_1WF9 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 25.986E-30; max= 65.796E-30 Seven components of 2nd-order total energy (hartree) are 1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions kin0= 1.23902662E+03 eigvalue= -1.37708098E+02 local= -1.22348951E+03 4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs dotwf= -7.21317513E+02 Hartree= 4.35471504E+01 xc= -2.46925581E+01 7,8,9: eventually, occupation + non-local contributions edocc= 0.00000000E+00 enl0= 4.63975153E+02 enl1= 0.00000000E+00 1-9 gives the relaxation energy (to be shifted if some occ is /=2.0) erelax= -3.60658756E+02 No Ewald or frozen-wf contrib.: the relaxation energy is the total one 2DEtotal= -0.3606587563E+03 Ha. Also 2DEtotal= -0.981402386106E+04 eV ( non-var. 2DEtotal : -3.6065875633E+02 Ha) -------------------------------------------------------------------------------- Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000 Perturbation : homogeneous electric field along direction 3 symkpt : not enough symmetry to change the number of k points. -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- Initialisation of the first-order wave-functions : ireadwf= 0 - dfpt_looppert: read the DDK wavefunctions from file: t81o_DS3_1WF9 --- !BeginCycle iteration_state: {dtset: 4, } solver: {iscf: 7, nstep: 100, nline: 4, wfoptalg: 0, } tolerances: {tolwfr: 1.00E-28, } ... iter 2DEtotal(Ha) deltaE(Ha) residm vres2 -ETOT 1 -345.87266424411 -3.459E+02 8.399E-01 1.563E+03 ETOT 2 -360.54820144183 -1.468E+01 5.629E-03 9.925E+00 ETOT 3 -360.65438912365 -1.062E-01 1.094E-04 7.273E-01 ETOT 4 -360.65863966079 -4.251E-03 2.113E-06 2.764E-02 ETOT 5 -360.65875414651 -1.145E-04 8.546E-08 4.604E-04 ETOT 6 -360.65875622114 -2.075E-06 1.238E-09 2.103E-05 ETOT 7 -360.65875632001 -9.887E-08 5.092E-11 3.830E-07 ETOT 8 -360.65875632152 -1.508E-09 7.928E-13 4.202E-09 ETOT 9 -360.65875632154 -1.592E-11 7.752E-15 2.091E-11 ETOT 10 -360.65875632154 -6.821E-13 6.905E-17 2.047E-13 ETOT 11 -360.65875632154 -7.958E-13 9.244E-19 2.587E-15 ETOT 12 -360.65875632154 3.411E-13 1.088E-20 2.868E-17 ETOT 13 -360.65875632154 -3.411E-13 1.008E-22 8.940E-19 ETOT 14 -360.65875632154 1.080E-12 1.274E-24 5.069E-20 ETOT 15 -360.65875632154 -6.821E-13 1.582E-25 1.152E-21 ETOT 16 -360.65875632154 -6.821E-13 3.056E-27 1.893E-23 ETOT 17 -360.65875632154 -7.390E-13 6.875E-29 4.842E-25 At SCF step 17 max residual= 6.88E-29 < tolwfr= 1.00E-28 =>converged. -open ddk wf file :t81o_DS3_1WF7 -open ddk wf file :t81o_DS3_1WF8 -open ddk wf file :t81o_DS3_1WF9 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 36.724E-30; max= 68.752E-30 Seven components of 2nd-order total energy (hartree) are 1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions kin0= 1.23902662E+03 eigvalue= -1.37708098E+02 local= -1.22348951E+03 4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs dotwf= -7.21317513E+02 Hartree= 4.35471504E+01 xc= -2.46925581E+01 7,8,9: eventually, occupation + non-local contributions edocc= 0.00000000E+00 enl0= 4.63975153E+02 enl1= 0.00000000E+00 1-9 gives the relaxation energy (to be shifted if some occ is /=2.0) erelax= -3.60658756E+02 No Ewald or frozen-wf contrib.: the relaxation energy is the total one 2DEtotal= -0.3606587563E+03 Ha. Also 2DEtotal= -0.981402386074E+04 eV ( non-var. 2DEtotal : -3.6065875632E+02 Ha) ================================================================================ ---- first-order wavefunction calculations are completed ---- ==> Compute Derivative Database <== The violation of the charge neutrality conditions by the effective charges is as follows : atom electric field displacement direction 1 1 -1.474452 0.000000 1 2 -0.000000 0.000000 1 3 -0.000000 0.000000 2 1 -0.000000 0.000000 2 2 -1.474452 0.000000 2 3 0.000000 0.000000 3 1 0.000000 0.000000 3 2 0.000000 0.000000 3 3 -1.474452 0.000000 Effective charge tensors after imposition of the charge neutrality (if requested by user), and eventual restriction to some part : atom displacement 1 1 2.550294E+00 3.288585E-16 1.530183E-16 1 2 3.288585E-16 2.550294E+00 -1.707970E-16 1 3 -3.288585E-16 -3.288585E-16 2.550294E+00 2 1 -2.550294E+00 -3.288585E-16 -1.530183E-16 2 2 -3.288585E-16 -2.550294E+00 1.707970E-16 2 3 3.288585E-16 3.288585E-16 -2.550294E+00 Now, the imaginary part of the dynamical matrix is zeroed 2nd-order matrix (non-cartesian coordinates, masses not included, asr not included ) j1 j2 matrix element dir pert dir pert real part imaginary part 1 1 1 1 5.2544029016 0.0000000000 1 1 2 1 2.6272014508 0.0000000000 1 1 3 1 2.6272014508 0.0000000000 1 1 1 2 -5.2543617363 -0.0000000000 1 1 2 2 -2.6271808681 0.0000000000 1 1 3 2 -2.6271808681 0.0000000000 1 1 1 4 -7.4577153290 0.0000000000 1 1 2 4 0.0000000000 0.0000000000 1 1 3 4 -0.0000000000 0.0000000000 2 1 1 1 2.6272014508 0.0000000000 2 1 2 1 5.2544029016 0.0000000000 2 1 3 1 2.6272014508 0.0000000000 2 1 1 2 -2.6271808681 0.0000000000 2 1 2 2 -5.2543617363 0.0000000000 2 1 3 2 -2.6271808681 -0.0000000000 2 1 1 4 0.0000000000 0.0000000000 2 1 2 4 -7.4577153290 0.0000000000 2 1 3 4 -0.0000000000 0.0000000000 3 1 1 1 2.6272014508 0.0000000000 3 1 2 1 2.6272014508 0.0000000000 3 1 3 1 5.2544029016 0.0000000000 3 1 1 2 -2.6271808681 0.0000000000 3 1 2 2 -2.6271808681 -0.0000000000 3 1 3 2 -5.2543617363 0.0000000000 3 1 1 4 0.0000000000 0.0000000000 3 1 2 4 0.0000000000 0.0000000000 3 1 3 4 -7.4577153290 0.0000000000 1 2 1 1 -5.2543617363 0.0000000000 1 2 2 1 -2.6271808681 -0.0000000000 1 2 3 1 -2.6271808681 -0.0000000000 1 2 1 2 5.2544749908 0.0000000000 1 2 2 2 2.6272374954 0.0000000000 1 2 3 2 2.6272374954 0.0000000000 1 2 1 4 -52.0720203993 0.0000000000 1 2 2 4 -0.0000000000 0.0000000000 1 2 3 4 0.0000000000 0.0000000000 2 2 1 1 -2.6271808681 -0.0000000000 2 2 2 1 -5.2543617363 -0.0000000000 2 2 3 1 -2.6271808681 0.0000000000 2 2 1 2 2.6272374954 0.0000000000 2 2 2 2 5.2544749908 0.0000000000 2 2 3 2 2.6272374954 0.0000000000 2 2 1 4 0.0000000000 0.0000000000 2 2 2 4 -52.0720203993 0.0000000000 2 2 3 4 -0.0000000000 0.0000000000 3 2 1 1 -2.6271808681 -0.0000000000 3 2 2 1 -2.6271808681 0.0000000000 3 2 3 1 -5.2543617363 -0.0000000000 3 2 1 2 2.6272374954 0.0000000000 3 2 2 2 2.6272374954 0.0000000000 3 2 3 2 5.2544749908 0.0000000000 3 2 1 4 0.0000000000 0.0000000000 3 2 2 4 0.0000000000 0.0000000000 3 2 3 4 -52.0720203993 0.0000000000 1 4 1 1 -7.4577153290 0.0000000000 1 4 2 1 0.0000000000 0.0000000000 1 4 3 1 -0.0000000000 0.0000000000 1 4 1 2 -52.0720203993 0.0000000000 1 4 2 2 0.0000000000 0.0000000000 1 4 3 2 0.0000000000 0.0000000000 1 4 1 4 -360.6587563336 0.0000000000 1 4 2 4 120.2195854445 0.0000000000 1 4 3 4 120.2195854445 0.0000000000 2 4 1 1 0.0000000000 0.0000000000 2 4 2 1 -7.4577153290 0.0000000000 2 4 3 1 -0.0000000000 0.0000000000 2 4 1 2 0.0000000000 0.0000000000 2 4 2 2 -52.0720203993 0.0000000000 2 4 3 2 0.0000000000 0.0000000000 2 4 1 4 120.2195854445 0.0000000000 2 4 2 4 -360.6587563336 0.0000000000 2 4 3 4 120.2195854445 0.0000000000 3 4 1 1 0.0000000000 0.0000000000 3 4 2 1 -0.0000000000 0.0000000000 3 4 3 1 -7.4577153290 0.0000000000 3 4 1 2 0.0000000000 0.0000000000 3 4 2 2 0.0000000000 0.0000000000 3 4 3 2 -52.0720203993 0.0000000000 3 4 1 4 120.2195854445 0.0000000000 3 4 2 4 120.2195854445 0.0000000000 3 4 3 4 -360.6587563336 0.0000000000 Dynamical matrix, in cartesian coordinates, if specified in the inputs, asr has been imposed j1 j2 matrix element dir pert dir pert real part imaginary part 1 1 1 1 0.0928253741 0.0000000000 1 1 2 1 -0.0000000000 0.0000000000 1 1 3 1 -0.0000000000 0.0000000000 1 1 1 2 -0.0928253741 0.0000000000 1 1 2 2 0.0000000000 0.0000000000 1 1 3 2 0.0000000000 0.0000000000 2 1 1 1 -0.0000000000 0.0000000000 2 1 2 1 0.0928253741 0.0000000000 2 1 3 1 -0.0000000000 0.0000000000 2 1 1 2 0.0000000000 0.0000000000 2 1 2 2 -0.0928253741 0.0000000000 2 1 3 2 0.0000000000 0.0000000000 3 1 1 1 -0.0000000000 0.0000000000 3 1 2 1 -0.0000000000 0.0000000000 3 1 3 1 0.0928253741 0.0000000000 3 1 1 2 0.0000000000 0.0000000000 3 1 2 2 0.0000000000 0.0000000000 3 1 3 2 -0.0928253741 0.0000000000 1 2 1 1 -0.0928253741 0.0000000000 1 2 2 1 0.0000000000 0.0000000000 1 2 3 1 0.0000000000 0.0000000000 1 2 1 2 0.0928253741 0.0000000000 1 2 2 2 -0.0000000000 0.0000000000 1 2 3 2 -0.0000000000 0.0000000000 2 2 1 1 0.0000000000 0.0000000000 2 2 2 1 -0.0928253741 0.0000000000 2 2 3 1 0.0000000000 0.0000000000 2 2 1 2 -0.0000000000 0.0000000000 2 2 2 2 0.0928253741 0.0000000000 2 2 3 2 -0.0000000000 0.0000000000 3 2 1 1 0.0000000000 0.0000000000 3 2 2 1 0.0000000000 0.0000000000 3 2 3 1 -0.0928253741 0.0000000000 3 2 1 2 -0.0000000000 0.0000000000 3 2 2 2 -0.0000000000 0.0000000000 3 2 3 2 0.0928253741 0.0000000000 Dielectric tensor, in cartesian coordinates, j1 j2 matrix element dir pert dir pert real part imaginary part 1 4 1 4 15.3861212631 -0.0000000000 1 4 2 4 -0.0000000000 -0.0000000000 1 4 3 4 -0.0000000000 -0.0000000000 2 4 1 4 -0.0000000000 -0.0000000000 2 4 2 4 15.3861212631 -0.0000000000 2 4 3 4 -0.0000000000 -0.0000000000 3 4 1 4 -0.0000000000 -0.0000000000 3 4 2 4 -0.0000000000 -0.0000000000 3 4 3 4 15.3861212631 -0.0000000000 Effective charges, in cartesian coordinates, (from electric field response) if specified in the inputs, charge neutrality has been imposed j1 j2 matrix element dir pert dir pert real part imaginary part 1 1 1 4 2.5502935923 0.0000000000 2 1 1 4 0.0000000000 0.0000000000 3 1 1 4 -0.0000000000 0.0000000000 1 2 1 4 -2.5502935923 0.0000000000 2 2 1 4 -0.0000000000 0.0000000000 3 2 1 4 0.0000000000 0.0000000000 1 1 2 4 0.0000000000 0.0000000000 2 1 2 4 2.5502935923 0.0000000000 3 1 2 4 -0.0000000000 0.0000000000 1 2 2 4 -0.0000000000 0.0000000000 2 2 2 4 -2.5502935923 0.0000000000 3 2 2 4 0.0000000000 0.0000000000 1 1 3 4 0.0000000000 0.0000000000 2 1 3 4 -0.0000000000 0.0000000000 3 1 3 4 2.5502935923 0.0000000000 1 2 3 4 -0.0000000000 0.0000000000 2 2 3 4 0.0000000000 0.0000000000 3 2 3 4 -2.5502935923 0.0000000000 Effective charges, in cartesian coordinates, (from phonon response) if specified in the inputs, charge neutrality has been imposed j1 j2 matrix element dir pert dir pert real part imaginary part 1 4 1 1 2.5502935923 0.0000000000 2 4 1 1 0.0000000000 0.0000000000 3 4 1 1 -0.0000000000 0.0000000000 1 4 2 1 0.0000000000 0.0000000000 2 4 2 1 2.5502935923 0.0000000000 3 4 2 1 0.0000000000 0.0000000000 1 4 3 1 -0.0000000000 0.0000000000 2 4 3 1 -0.0000000000 0.0000000000 3 4 3 1 2.5502935923 0.0000000000 1 4 1 2 -2.5502935923 0.0000000000 2 4 1 2 -0.0000000000 0.0000000000 3 4 1 2 0.0000000000 0.0000000000 1 4 2 2 -0.0000000000 0.0000000000 2 4 2 2 -2.5502935923 0.0000000000 3 4 2 2 -0.0000000000 0.0000000000 1 4 3 2 0.0000000000 0.0000000000 2 4 3 2 0.0000000000 0.0000000000 3 4 3 2 -2.5502935923 0.0000000000 Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.00000 Phonon energies in Hartree : 0.000000E+00 0.000000E+00 0.000000E+00 1.602176E-03 1.602176E-03 1.602176E-03 Phonon frequencies in cm-1 : - 0.000000E+00 0.000000E+00 0.000000E+00 3.516370E+02 3.516370E+02 - 3.516370E+02 Phonon at Gamma, with non-analyticity in the direction (cartesian coordinates) 1.00000 0.00000 0.00000 Phonon energies in Hartree : 0.000000E+00 0.000000E+00 0.000000E+00 1.602176E-03 1.602176E-03 1.747792E-03 Phonon frequencies in cm-1 : - 0.000000E+00 0.000000E+00 0.000000E+00 3.516370E+02 3.516370E+02 - 3.835960E+02 Phonon at Gamma, with non-analyticity in the direction (cartesian coordinates) 0.00000 1.00000 0.00000 Phonon energies in Hartree : 0.000000E+00 0.000000E+00 0.000000E+00 1.602176E-03 1.602176E-03 1.747792E-03 Phonon frequencies in cm-1 : - 0.000000E+00 0.000000E+00 0.000000E+00 3.516370E+02 3.516370E+02 - 3.835960E+02 Phonon at Gamma, with non-analyticity in the direction (cartesian coordinates) 0.00000 0.00000 1.00000 Phonon energies in Hartree : 0.000000E+00 0.000000E+00 0.000000E+00 1.602176E-03 1.602176E-03 1.747792E-03 Phonon frequencies in cm-1 : - 0.000000E+00 0.000000E+00 0.000000E+00 3.516370E+02 3.516370E+02 - 3.835960E+02 ================================================================================ == DATASET 5 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 5, } dimensions: {natom: 2, nkpt: 16, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 77, } cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 1, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 2. mkfilename : getddk/=0, take file _1WF from output of DATASET 3. mkfilename : getden/=0, take file _DEN from output of DATASET 2. Exchange-correlation functional for the present dataset will be: LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7 Citation for XC functional: J.P.Perdew and Y.Wang, PRB 45, 13244 (1992) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.3200000 5.3200000 G(1)= -0.0939850 0.0939850 0.0939850 R(2)= 5.3200000 0.0000000 5.3200000 G(2)= 0.0939850 -0.0939850 0.0939850 R(3)= 5.3200000 5.3200000 0.0000000 G(3)= 0.0939850 0.0939850 -0.0939850 Unit cell volume ucvol= 3.0113754E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12 ecut(hartree)= 3.000 => boxcut(ratio)= 2.04564 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/PseudosTM_pwteter/13al.pspnc - pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/PseudosTM_pwteter/13al.pspnc - Troullier-Martins psp for element Al Thu Oct 27 17:31:05 EDT 1994 - 13.00000 3.00000 940714 znucl, zion, pspdat 1 1 2 2 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well 0 4.657 11.889 1 2.2761078 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 1 1.829 2.761 1 2.2761078 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 2 0.000 0.000 0 2.2761078 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 2.09673076353074 0.12648111154518 1.01742091001718 rchrg,fchrg,qchrg pspatm : epsatm= 0.22155260 --- l ekb(1:nproj) --> 0 2.540658 1 1.353815 pspatm: atomic psp has been read and splines computed - pspini: atom type 2 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/PseudosTM_pwteter/33as.pspnc - pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/PseudosTM_pwteter/33as.pspnc - Troullier-Martins psp for element As Thu Oct 27 17:37:14 EDT 1994 - 33.00000 5.00000 940714 znucl, zion, pspdat 1 1 1 1 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well 0 4.772 10.829 1 2.5306160 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 1 2.745 5.580 0 2.5306160 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 2.05731715564010 0.36322996461007 2.76014815959125 rchrg,fchrg,qchrg pspatm : epsatm= 27.20579911 --- l ekb(1:nproj) --> 0 0.838751 pspatm: atomic psp has been read and splines computed -------------------------------------------------------------------------------- ==> initialize data related to q vector <== The list of irreducible perturbations for this q vector is: ================================================================================ -------------------------------------------------------------------------------- Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000 Perturbation : 2nd derivative wrt k, idir1 = 1 idir2 = 1 dfpt_looppert : COMMENT - In this case, iscf is set to -3 automatically. symkpt : not enough symmetry to change the number of k points. -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- Initialisation of the first-order wave-functions : ireadwf= 0 - dfpt_looppert: read the DDK wavefunctions from file: t81o_DS3_1WF7 --- !BeginCycle iteration_state: {dtset: 5, } solver: {iscf: 7, nstep: 1, nline: 100, wfoptalg: 0, } tolerances: {tolwfr: 1.00E-28, } ... iter 2DEtotal(Ha) deltaE(Ha) residm vres2 -ETOT 1 966.96689542780 9.670E+02 8.016E-29 0.000E+00 At SCF step 1 max residual= 8.02E-29 < tolwfr= 1.00E-28 =>converged. ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 14.046E-30; max= 80.164E-30 One components of 2nd-order total energy (hartree) are 1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions kin0= 2.81487448E+03 eigvalue= -1.55399433E+02 local= -2.58924670E+03 4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs loc psp = 0.00000000E+00 Hartree= 0.00000000E+00 xc= 0.00000000E+00 note that "loc psp" includes a xc core correction that could be resolved 7,8,9: eventually, occupation + non-local contributions edocc= 0.00000000E+00 enl0= 4.47990329E+02 enl1= 0.00000000E+00 -------------------------------------------------------------------------------- Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000 Perturbation : 2nd derivative wrt k, idir1 = 2 idir2 = 2 symkpt : not enough symmetry to change the number of k points. -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- Initialisation of the first-order wave-functions : ireadwf= 0 - dfpt_looppert: read the DDK wavefunctions from file: t81o_DS3_1WF8 --- !BeginCycle iteration_state: {dtset: 5, } solver: {iscf: 7, nstep: 1, nline: 100, wfoptalg: 0, } tolerances: {tolwfr: 1.00E-28, } ... iter 2DEtotal(Ha) deltaE(Ha) residm vres2 -ETOT 1 966.96689536294 9.670E+02 8.463E-29 0.000E+00 At SCF step 1 max residual= 8.46E-29 < tolwfr= 1.00E-28 =>converged. ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 14.073E-30; max= 84.634E-30 One components of 2nd-order total energy (hartree) are 1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions kin0= 2.81487448E+03 eigvalue= -1.55399433E+02 local= -2.58924670E+03 4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs loc psp = 0.00000000E+00 Hartree= 0.00000000E+00 xc= 0.00000000E+00 note that "loc psp" includes a xc core correction that could be resolved 7,8,9: eventually, occupation + non-local contributions edocc= 0.00000000E+00 enl0= 4.47990329E+02 enl1= 0.00000000E+00 -------------------------------------------------------------------------------- Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000 Perturbation : 2nd derivative wrt k, idir1 = 2 idir2 = 3 symkpt : not enough symmetry to change the number of k points. -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- Initialisation of the first-order wave-functions : ireadwf= 0 - dfpt_looppert: read the DDK wavefunctions from file: t81o_DS3_1WF8 - dfpt_looppert: read the DDK wavefunctions from file: t81o_DS3_1WF9 --- !BeginCycle iteration_state: {dtset: 5, } solver: {iscf: 7, nstep: 1, nline: 100, wfoptalg: 0, } tolerances: {tolwfr: 1.00E-28, } ... iter 2DEtotal(Ha) deltaE(Ha) residm vres2 -ETOT 1 265.33798222242 2.653E+02 9.998E-29 0.000E+00 At SCF step 1 max residual= 1.00E-28 < tolwfr= 1.00E-28 =>converged. ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 27.145E-30; max= 99.978E-30 One components of 2nd-order total energy (hartree) are 1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions kin0= 1.15759618E+03 eigvalue= -6.71021621E+01 local= -9.82624930E+02 4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs loc psp = 0.00000000E+00 Hartree= 0.00000000E+00 xc= 0.00000000E+00 note that "loc psp" includes a xc core correction that could be resolved 7,8,9: eventually, occupation + non-local contributions edocc= 0.00000000E+00 enl0= 1.60591969E+02 enl1= 0.00000000E+00 -------------------------------------------------------------------------------- Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000 Perturbation : 2nd derivative wrt k, idir1 = 1 idir2 = 2 symkpt : not enough symmetry to change the number of k points. -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- Initialisation of the first-order wave-functions : ireadwf= 0 - dfpt_looppert: read the DDK wavefunctions from file: t81o_DS3_1WF7 - dfpt_looppert: read the DDK wavefunctions from file: t81o_DS3_1WF8 --- !BeginCycle iteration_state: {dtset: 5, } solver: {iscf: 7, nstep: 1, nline: 100, wfoptalg: 0, } tolerances: {tolwfr: 1.00E-28, } ... iter 2DEtotal(Ha) deltaE(Ha) residm vres2 -ETOT 1 265.33798223775 2.653E+02 6.636E-29 0.000E+00 At SCF step 1 max residual= 6.64E-29 < tolwfr= 1.00E-28 =>converged. ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 24.190E-30; max= 66.361E-30 One components of 2nd-order total energy (hartree) are 1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions kin0= 1.15759618E+03 eigvalue= -6.71021621E+01 local= -9.82624930E+02 4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs loc psp = 0.00000000E+00 Hartree= 0.00000000E+00 xc= 0.00000000E+00 note that "loc psp" includes a xc core correction that could be resolved 7,8,9: eventually, occupation + non-local contributions edocc= 0.00000000E+00 enl0= 1.60591969E+02 enl1= 0.00000000E+00 ================================================================================ ---- first-order wavefunction calculations are completed ---- respfn : d/dk was computed, but no 2DTE, so no DDB output. ================================================================================ == DATASET 6 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 6, } dimensions: {natom: 2, nkpt: 16, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 77, } cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 1, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 2. mkfilename : getddk/=0, take file _1WF from output of DATASET 3. mkfilename : getdelfd/=0, take file _1WF from output of DATASET 4. mkfilename : getdkdk/=0, take file _1WF from output of DATASET 5. mkfilename : getden/=0, take file _DEN from output of DATASET 2. mkfilename : get1den/=0, take file _DEN from output of DATASET 4. Exchange-correlation functional for the present dataset will be: LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7 Citation for XC functional: J.P.Perdew and Y.Wang, PRB 45, 13244 (1992) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.3200000 5.3200000 G(1)= -0.0939850 0.0939850 0.0939850 R(2)= 5.3200000 0.0000000 5.3200000 G(2)= 0.0939850 -0.0939850 0.0939850 R(3)= 5.3200000 5.3200000 0.0000000 G(3)= 0.0939850 0.0939850 -0.0939850 Unit cell volume ucvol= 3.0113754E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12 ecut(hartree)= 3.000 => boxcut(ratio)= 2.04564 -------------------------------------------------------------------------------- ==> initialize data related to q vector <== The list of irreducible perturbations for this q vector is: ================================================================================ -------------------------------------------------------------------------------- Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000 Perturbation : 2nd derivative wrt k (idir1 =1) and Efield (idir2 =1) dfpt_looppert : COMMENT - In this case, iscf is set to -3 automatically. symkpt : not enough symmetry to change the number of k points. -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- Initialisation of the first-order wave-functions : ireadwf= 0 - dfpt_looppert: read the DDK wavefunctions from file: t81o_DS5_1WF25 - dfpt_looppert: read the DDK wavefunctions from file: t81o_DS4_1WF10 - dfpt_looppert: read the DDK wavefunctions from file: t81o_DS3_1WF7 --- !BeginCycle iteration_state: {dtset: 6, } solver: {iscf: 7, nstep: 1, nline: 100, wfoptalg: 0, } tolerances: {tolwfr: 1.00E-28, } ... iter 2DEtotal(Ha) deltaE(Ha) residm vres2 -ETOT 1 -19349.594819066 -1.935E+04 9.944E-29 0.000E+00 At SCF step 1 max residual= 9.94E-29 < tolwfr= 1.00E-28 =>converged. ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 23.252E-30; max= 99.442E-30 One components of 2nd-order total energy (hartree) are 1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions kin0= 5.06869270E+04 eigvalue= -1.37511463E+03 local= -4.68851581E+04 4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs loc psp = 0.00000000E+00 Hartree= 0.00000000E+00 xc= 0.00000000E+00 note that "loc psp" includes a xc core correction that could be resolved 7,8,9: eventually, occupation + non-local contributions edocc= 0.00000000E+00 enl0= 1.70783248E+04 enl1= 0.00000000E+00 -------------------------------------------------------------------------------- Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000 Perturbation : 2nd derivative wrt k (idir1 =2) and Efield (idir2 =2) symkpt : not enough symmetry to change the number of k points. -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- Initialisation of the first-order wave-functions : ireadwf= 0 - dfpt_looppert: read the DDK wavefunctions from file: t81o_DS5_1WF26 - dfpt_looppert: read the DDK wavefunctions from file: t81o_DS4_1WF11 - dfpt_looppert: read the DDK wavefunctions from file: t81o_DS3_1WF8 --- !BeginCycle iteration_state: {dtset: 6, } solver: {iscf: 7, nstep: 1, nline: 100, wfoptalg: 0, } tolerances: {tolwfr: 1.00E-28, } ... iter 2DEtotal(Ha) deltaE(Ha) residm vres2 -ETOT 1 -19349.594819453 -1.935E+04 9.950E-29 0.000E+00 At SCF step 1 max residual= 9.95E-29 < tolwfr= 1.00E-28 =>converged. ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 24.562E-30; max= 99.502E-30 One components of 2nd-order total energy (hartree) are 1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions kin0= 5.06869270E+04 eigvalue= -1.37511463E+03 local= -4.68851581E+04 4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs loc psp = 0.00000000E+00 Hartree= 0.00000000E+00 xc= 0.00000000E+00 note that "loc psp" includes a xc core correction that could be resolved 7,8,9: eventually, occupation + non-local contributions edocc= 0.00000000E+00 enl0= 1.70783248E+04 enl1= 0.00000000E+00 -------------------------------------------------------------------------------- Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000 Perturbation : 2nd derivative wrt k (idir1 =2) and Efield (idir2 =3) symkpt : not enough symmetry to change the number of k points. -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- Initialisation of the first-order wave-functions : ireadwf= 0 - dfpt_looppert: read the DDK wavefunctions from file: t81o_DS5_1WF28 - dfpt_looppert: read the DDK wavefunctions from file: t81o_DS4_1WF12 - dfpt_looppert: read the DDK wavefunctions from file: t81o_DS3_1WF8 - dfpt_looppert: read the DDK wavefunctions from file: t81o_DS3_1WF9 --- !BeginCycle iteration_state: {dtset: 6, } solver: {iscf: 7, nstep: 1, nline: 100, wfoptalg: 0, } tolerances: {tolwfr: 1.00E-28, } ... iter 2DEtotal(Ha) deltaE(Ha) residm vres2 -ETOT 1 -6753.2825446545 -6.753E+03 8.302E-29 0.000E+00 At SCF step 1 max residual= 8.30E-29 < tolwfr= 1.00E-28 =>converged. ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 27.135E-30; max= 83.015E-30 One components of 2nd-order total energy (hartree) are 1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions kin0= 4.29632165E+04 eigvalue= -3.62476246E+03 local= -3.91284923E+04 4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs loc psp = 0.00000000E+00 Hartree= 0.00000000E+00 xc= 0.00000000E+00 note that "loc psp" includes a xc core correction that could be resolved 7,8,9: eventually, occupation + non-local contributions edocc= 0.00000000E+00 enl0= 1.09012449E+04 enl1= 0.00000000E+00 -------------------------------------------------------------------------------- Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000 Perturbation : 2nd derivative wrt k (idir1 =1) and Efield (idir2 =2) symkpt : not enough symmetry to change the number of k points. -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- Initialisation of the first-order wave-functions : ireadwf= 0 - dfpt_looppert: read the DDK wavefunctions from file: t81o_DS5_1WF30 - dfpt_looppert: read the DDK wavefunctions from file: t81o_DS4_1WF11 - dfpt_looppert: read the DDK wavefunctions from file: t81o_DS3_1WF7 - dfpt_looppert: read the DDK wavefunctions from file: t81o_DS3_1WF8 --- !BeginCycle iteration_state: {dtset: 6, } solver: {iscf: 7, nstep: 1, nline: 100, wfoptalg: 0, } tolerances: {tolwfr: 1.00E-28, } ... iter 2DEtotal(Ha) deltaE(Ha) residm vres2 -ETOT 1 -6753.2825447487 -6.753E+03 8.268E-29 0.000E+00 At SCF step 1 max residual= 8.27E-29 < tolwfr= 1.00E-28 =>converged. ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 27.448E-30; max= 82.683E-30 One components of 2nd-order total energy (hartree) are 1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions kin0= 4.29632165E+04 eigvalue= -3.62476246E+03 local= -3.91284923E+04 4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs loc psp = 0.00000000E+00 Hartree= 0.00000000E+00 xc= 0.00000000E+00 note that "loc psp" includes a xc core correction that could be resolved 7,8,9: eventually, occupation + non-local contributions edocc= 0.00000000E+00 enl0= 1.09012449E+04 enl1= 0.00000000E+00 -------------------------------------------------------------------------------- Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000 Perturbation : 2nd derivative wrt k (idir1 =3) and Efield (idir2 =2) symkpt : not enough symmetry to change the number of k points. -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- Initialisation of the first-order wave-functions : ireadwf= 0 - dfpt_looppert: read the DDK wavefunctions from file: t81o_DS5_1WF28 - dfpt_looppert: read the DDK wavefunctions from file: t81o_DS4_1WF11 - dfpt_looppert: read the DDK wavefunctions from file: t81o_DS3_1WF9 - dfpt_looppert: read the DDK wavefunctions from file: t81o_DS3_1WF8 --- !BeginCycle iteration_state: {dtset: 6, } solver: {iscf: 7, nstep: 1, nline: 100, wfoptalg: 0, } tolerances: {tolwfr: 1.00E-28, } ... iter 2DEtotal(Ha) deltaE(Ha) residm vres2 -ETOT 1 -6753.2825444208 -6.753E+03 8.242E-29 0.000E+00 At SCF step 1 max residual= 8.24E-29 < tolwfr= 1.00E-28 =>converged. ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 27.637E-30; max= 82.423E-30 One components of 2nd-order total energy (hartree) are 1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions kin0= 4.29632165E+04 eigvalue= -3.62476246E+03 local= -3.91284923E+04 4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs loc psp = 0.00000000E+00 Hartree= 0.00000000E+00 xc= 0.00000000E+00 note that "loc psp" includes a xc core correction that could be resolved 7,8,9: eventually, occupation + non-local contributions edocc= 0.00000000E+00 enl0= 1.09012449E+04 enl1= 0.00000000E+00 -------------------------------------------------------------------------------- Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000 Perturbation : 2nd derivative wrt k (idir1 =2) and Efield (idir2 =1) symkpt : not enough symmetry to change the number of k points. -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- Initialisation of the first-order wave-functions : ireadwf= 0 - dfpt_looppert: read the DDK wavefunctions from file: t81o_DS5_1WF30 - dfpt_looppert: read the DDK wavefunctions from file: t81o_DS4_1WF10 - dfpt_looppert: read the DDK wavefunctions from file: t81o_DS3_1WF8 - dfpt_looppert: read the DDK wavefunctions from file: t81o_DS3_1WF7 --- !BeginCycle iteration_state: {dtset: 6, } solver: {iscf: 7, nstep: 1, nline: 100, wfoptalg: 0, } tolerances: {tolwfr: 1.00E-28, } ... iter 2DEtotal(Ha) deltaE(Ha) residm vres2 -ETOT 1 -6753.2825445152 -6.753E+03 8.222E-29 0.000E+00 At SCF step 1 max residual= 8.22E-29 < tolwfr= 1.00E-28 =>converged. ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 27.061E-30; max= 82.217E-30 One components of 2nd-order total energy (hartree) are 1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions kin0= 4.29632165E+04 eigvalue= -3.62476246E+03 local= -3.91284923E+04 4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs loc psp = 0.00000000E+00 Hartree= 0.00000000E+00 xc= 0.00000000E+00 note that "loc psp" includes a xc core correction that could be resolved 7,8,9: eventually, occupation + non-local contributions edocc= 0.00000000E+00 enl0= 1.09012449E+04 enl1= 0.00000000E+00 ================================================================================ ---- first-order wavefunction calculations are completed ---- respfn : d/dk was computed, but no 2DTE, so no DDB output. ================================================================================ == DATASET 7 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 7, } dimensions: {natom: 2, nkpt: 16, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 77, } cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 5, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 2. mkfilename : get1wf/=0, take file _1WF from output of DATASET 4. mkfilename : getddk/=0, take file _1WF from output of DATASET 3. mkfilename : getdkde/=0, take file _1WF from output of DATASET 6. mkfilename : getden/=0, take file _DEN from output of DATASET 2. mkfilename : get1den/=0, take file _DEN from output of DATASET 4. Exchange-correlation functional for the present dataset will be: LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7 Citation for XC functional: J.P.Perdew and Y.Wang, PRB 45, 13244 (1992) NONLINEAR : PEAD=0, full DFPT computation of third order derivatives The list of irreducible elements of the Raman and non-linear optical susceptibility tensors is: i1pert i1dir i2pert i2dir i3pert i3dir 1) 1 1 4 1 4 1 2) 1 1 4 1 4 2 3) 1 1 4 2 4 1 4) 2 1 4 1 4 1 5) 2 1 4 1 4 2 6) 2 1 4 2 4 1 7) 4 1 1 1 4 1 8) 4 1 1 1 4 2 9) 4 1 2 1 4 1 10) 4 1 2 1 4 2 11) 4 1 4 1 4 1 12) 4 1 4 1 4 2 13) 4 1 4 2 4 1 14) 4 1 4 2 4 2 15) 4 1 4 2 4 3 Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.3200000 5.3200000 G(1)= -0.0939850 0.0939850 0.0939850 R(2)= 5.3200000 0.0000000 5.3200000 G(2)= 0.0939850 -0.0939850 0.0939850 R(3)= 5.3200000 5.3200000 0.0000000 G(3)= 0.0939850 0.0939850 -0.0939850 Unit cell volume ucvol= 3.0113754E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12 ecut(hartree)= 3.000 => boxcut(ratio)= 2.04564 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/PseudosTM_pwteter/13al.pspnc - pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/PseudosTM_pwteter/13al.pspnc - Troullier-Martins psp for element Al Thu Oct 27 17:31:05 EDT 1994 - 13.00000 3.00000 940714 znucl, zion, pspdat 1 1 2 2 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well 0 4.657 11.889 1 2.2761078 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 1 1.829 2.761 1 2.2761078 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 2 0.000 0.000 0 2.2761078 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 2.09673076353074 0.12648111154518 1.01742091001718 rchrg,fchrg,qchrg pspatm : epsatm= 0.22155260 --- l ekb(1:nproj) --> 0 2.540658 1 1.353815 pspatm: atomic psp has been read and splines computed - pspini: atom type 2 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/PseudosTM_pwteter/33as.pspnc - pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/PseudosTM_pwteter/33as.pspnc - Troullier-Martins psp for element As Thu Oct 27 17:37:14 EDT 1994 - 33.00000 5.00000 940714 znucl, zion, pspdat 1 1 1 1 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well 0 4.772 10.829 1 2.5306160 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 1 2.745 5.580 0 2.5306160 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 2.05731715564010 0.36322996461007 2.76014815959125 rchrg,fchrg,qchrg pspatm : epsatm= 27.20579911 --- l ekb(1:nproj) --> 0 0.838751 pspatm: atomic psp has been read and splines computed -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t81o_DS2_WFK -inwffil : will read wavefunctions from disk file t81o_DS4_1WF1 -inwffil : will read wavefunctions from disk file t81o_DS4_1WF10 -inwffil : will read wavefunctions from disk file t81o_DS4_1WF10 -dfptnl_loop : read the wavefunctions from file: t81o_DS4_1WF10 -dfptnl_loop : read the wavefunctions from file: t81o_DS3_1WF7 -dfptnl_loop : read the wavefunctions from file: t81o_DS6_1WF34 NONLINEAR : perts : 1.1 / 4.1 / 4.1 -inwffil : will read wavefunctions from disk file t81o_DS4_1WF11 -dfptnl_loop : read the wavefunctions from file: t81o_DS4_1WF11 -dfptnl_loop : read the wavefunctions from file: t81o_DS3_1WF8 -dfptnl_loop : read the wavefunctions from file: t81o_DS6_1WF42 NONLINEAR : perts : 1.1 / 4.2 / 4.1 -inwffil : will read wavefunctions from disk file t81o_DS4_1WF11 -inwffil : will read wavefunctions from disk file t81o_DS4_1WF10 -dfptnl_loop : read the wavefunctions from file: t81o_DS4_1WF10 -dfptnl_loop : read the wavefunctions from file: t81o_DS3_1WF7 -dfptnl_loop : read the wavefunctions from file: t81o_DS6_1WF39 NONLINEAR : perts : 1.1 / 4.1 / 4.2 -inwffil : will read wavefunctions from disk file t81o_DS4_1WF4 -inwffil : will read wavefunctions from disk file t81o_DS4_1WF10 -inwffil : will read wavefunctions from disk file t81o_DS4_1WF10 -dfptnl_loop : read the wavefunctions from file: t81o_DS4_1WF10 -dfptnl_loop : read the wavefunctions from file: t81o_DS3_1WF7 -dfptnl_loop : read the wavefunctions from file: t81o_DS6_1WF34 NONLINEAR : perts : 2.1 / 4.1 / 4.1 -inwffil : will read wavefunctions from disk file t81o_DS4_1WF11 -dfptnl_loop : read the wavefunctions from file: t81o_DS4_1WF11 -dfptnl_loop : read the wavefunctions from file: t81o_DS3_1WF8 -dfptnl_loop : read the wavefunctions from file: t81o_DS6_1WF42 NONLINEAR : perts : 2.1 / 4.2 / 4.1 -inwffil : will read wavefunctions from disk file t81o_DS4_1WF11 -inwffil : will read wavefunctions from disk file t81o_DS4_1WF10 -dfptnl_loop : read the wavefunctions from file: t81o_DS4_1WF10 -dfptnl_loop : read the wavefunctions from file: t81o_DS3_1WF7 -dfptnl_loop : read the wavefunctions from file: t81o_DS6_1WF39 NONLINEAR : perts : 2.1 / 4.1 / 4.2 -inwffil : will read wavefunctions from disk file t81o_DS4_1WF10 -inwffil : will read wavefunctions from disk file t81o_DS4_1WF10 -inwffil : will read wavefunctions from disk file t81o_DS4_1WF1 -dfptnl_loop : read the wavefunctions from file: t81o_DS4_1WF1 NONLINEAR : perts : 4.1 / 1.1 / 4.1 -inwffil : will read wavefunctions from disk file t81o_DS4_1WF4 -dfptnl_loop : read the wavefunctions from file: t81o_DS4_1WF4 NONLINEAR : perts : 4.1 / 2.1 / 4.1 -inwffil : will read wavefunctions from disk file t81o_DS4_1WF10 -dfptnl_loop : read the wavefunctions from file: t81o_DS4_1WF10 -dfptnl_loop : read the wavefunctions from file: t81o_DS3_1WF7 -dfptnl_loop : read the wavefunctions from file: t81o_DS6_1WF34 NONLINEAR : perts : 4.1 / 4.1 / 4.1 -inwffil : will read wavefunctions from disk file t81o_DS4_1WF11 -dfptnl_loop : read the wavefunctions from file: t81o_DS4_1WF11 -dfptnl_loop : read the wavefunctions from file: t81o_DS3_1WF8 -dfptnl_loop : read the wavefunctions from file: t81o_DS6_1WF42 NONLINEAR : perts : 4.1 / 4.2 / 4.1 -inwffil : will read wavefunctions from disk file t81o_DS4_1WF11 -inwffil : will read wavefunctions from disk file t81o_DS4_1WF1 -dfptnl_loop : read the wavefunctions from file: t81o_DS4_1WF1 NONLINEAR : perts : 4.1 / 1.1 / 4.2 -inwffil : will read wavefunctions from disk file t81o_DS4_1WF4 -dfptnl_loop : read the wavefunctions from file: t81o_DS4_1WF4 NONLINEAR : perts : 4.1 / 2.1 / 4.2 -inwffil : will read wavefunctions from disk file t81o_DS4_1WF10 -dfptnl_loop : read the wavefunctions from file: t81o_DS4_1WF10 -dfptnl_loop : read the wavefunctions from file: t81o_DS3_1WF7 -dfptnl_loop : read the wavefunctions from file: t81o_DS6_1WF39 NONLINEAR : perts : 4.1 / 4.1 / 4.2 -inwffil : will read wavefunctions from disk file t81o_DS4_1WF11 -dfptnl_loop : read the wavefunctions from file: t81o_DS4_1WF11 -dfptnl_loop : read the wavefunctions from file: t81o_DS3_1WF8 -dfptnl_loop : read the wavefunctions from file: t81o_DS6_1WF35 NONLINEAR : perts : 4.1 / 4.2 / 4.2 -inwffil : will read wavefunctions from disk file t81o_DS4_1WF12 -inwffil : will read wavefunctions from disk file t81o_DS4_1WF11 -dfptnl_loop : read the wavefunctions from file: t81o_DS4_1WF11 -dfptnl_loop : read the wavefunctions from file: t81o_DS3_1WF8 -dfptnl_loop : read the wavefunctions from file: t81o_DS6_1WF37 NONLINEAR : perts : 4.1 / 4.2 / 4.3 --- Third order energy calculation completed --- Matrix of third-order derivatives (reduced coordinates) before computing the permutations of the perturbations j1 j2 j3 matrix element dir pert dir pert dir pert real part imaginary part 1 1 1 4 1 4 -24.6996265744 -7.6933261931 1 1 1 4 2 4 12.3498132880 22.4660748715 1 1 1 4 3 4 12.3498132880 22.4660748715 1 1 2 4 1 4 12.3498132883 23.6820117299 1 1 2 4 2 4 0.0000000000 0.0000000000 1 1 2 4 3 4 0.0000000000 0.0000000000 1 1 3 4 1 4 12.3498132883 23.6820117299 1 1 3 4 2 4 0.0000000000 0.0000000000 1 1 3 4 3 4 0.0000000000 0.0000000000 2 1 1 4 1 4 0.0000000000 0.0000000000 2 1 1 4 2 4 12.3498132883 23.6820117299 2 1 1 4 3 4 0.0000000000 0.0000000000 2 1 2 4 1 4 12.3498132867 -13.5568118199 2 1 2 4 2 4 -24.6996265744 -7.6933261931 2 1 2 4 3 4 12.3498132880 22.4660748715 2 1 3 4 1 4 0.0000000000 0.0000000000 2 1 3 4 2 4 12.3498132883 23.6820117299 2 1 3 4 3 4 0.0000000000 0.0000000000 3 1 1 4 1 4 0.0000000000 0.0000000000 3 1 1 4 2 4 0.0000000000 0.0000000000 3 1 1 4 3 4 12.3498132883 23.6820117299 3 1 2 4 1 4 0.0000000000 0.0000000000 3 1 2 4 2 4 0.0000000000 0.0000000000 3 1 2 4 3 4 12.3498132883 23.6820117299 3 1 3 4 1 4 12.3498132880 22.4660748715 3 1 3 4 2 4 12.3498132867 -13.5568118199 3 1 3 4 3 4 -24.6996265744 -7.6933261931 1 2 1 4 1 4 19.9000169945 -54.4021190415 1 2 1 4 2 4 -9.9500084986 69.1619655233 1 2 1 4 3 4 -9.9500084986 69.1619655233 1 2 2 4 1 4 -9.9500084991 71.0069863268 1 2 2 4 2 4 0.0000000000 0.0000000000 1 2 2 4 3 4 0.0000000000 0.0000000000 1 2 3 4 1 4 -9.9500084991 71.0069863268 1 2 3 4 2 4 0.0000000000 0.0000000000 1 2 3 4 3 4 0.0000000000 0.0000000000 2 2 1 4 1 4 0.0000000000 0.0000000000 2 2 1 4 2 4 -9.9500084991 71.0069863268 2 2 1 4 3 4 0.0000000000 0.0000000000 2 2 2 4 1 4 -9.9500084963 -12.9148256784 2 2 2 4 2 4 19.9000169945 -54.4021190415 2 2 2 4 3 4 -9.9500084986 69.1619655233 2 2 3 4 1 4 0.0000000000 0.0000000000 2 2 3 4 2 4 -9.9500084991 71.0069863268 2 2 3 4 3 4 0.0000000000 0.0000000000 3 2 1 4 1 4 0.0000000000 0.0000000000 3 2 1 4 2 4 0.0000000000 0.0000000000 3 2 1 4 3 4 -9.9500084991 71.0069863268 3 2 2 4 1 4 0.0000000000 0.0000000000 3 2 2 4 2 4 0.0000000000 0.0000000000 3 2 2 4 3 4 -9.9500084991 71.0069863268 3 2 3 4 1 4 -9.9500084986 69.1619655233 3 2 3 4 2 4 -9.9500084963 -12.9148256784 3 2 3 4 3 4 19.9000169945 -54.4021190415 1 4 1 1 1 4 -160.0837669407 -0.0000000000 1 4 1 1 2 4 80.0418834714 6.0107533054 1 4 1 1 3 4 80.0418834714 6.0107533054 1 4 2 1 1 4 0.0000000000 0.0000000000 1 4 2 1 2 4 80.0418834714 6.0107533054 1 4 2 1 3 4 0.0000000000 0.0000000000 1 4 3 1 1 4 0.0000000000 0.0000000000 1 4 3 1 2 4 0.0000000000 0.0000000000 1 4 3 1 3 4 80.0418834714 6.0107533054 1 4 1 2 1 4 180.7957938138 -0.0000000000 1 4 1 2 2 4 -90.3978969075 -6.7848706349 1 4 1 2 3 4 -90.3978969075 -6.7848706349 1 4 2 2 1 4 0.0000000000 0.0000000000 1 4 2 2 2 4 -90.3978969075 -6.7848706349 1 4 2 2 3 4 0.0000000000 0.0000000000 1 4 3 2 1 4 0.0000000000 0.0000000000 1 4 3 2 2 4 0.0000000000 0.0000000000 1 4 3 2 3 4 -90.3978969075 -6.7848706349 1 4 1 4 1 1 -24.6996265744 -7.6933261931 1 4 1 4 2 1 0.0000000000 0.0000000000 1 4 1 4 3 1 0.0000000000 0.0000000000 1 4 1 4 1 2 19.9000169945 -54.4021190415 1 4 1 4 2 2 0.0000000000 0.0000000000 1 4 1 4 3 2 0.0000000000 0.0000000000 1 4 1 4 1 4 459.1602083049 653.9360493579 1 4 1 4 2 4 -153.0534027688 -803.5636929512 1 4 1 4 3 4 -153.0534027460 -652.5769657901 1 4 2 4 1 1 12.3498132883 23.6820117299 1 4 2 4 2 1 12.3498132880 22.4660748715 1 4 2 4 3 1 0.0000000000 0.0000000000 1 4 2 4 1 2 -9.9500084991 71.0069863268 1 4 2 4 2 2 -9.9500084986 69.1619655233 1 4 2 4 3 2 0.0000000000 0.0000000000 1 4 2 4 1 4 -153.0534027673 -858.1211933702 1 4 2 4 2 4 -153.0534027460 -652.5769657901 1 4 2 4 3 4 153.0534027536 732.9007979511 1 4 3 4 1 1 12.3498132883 23.6820117299 1 4 3 4 2 1 0.0000000000 0.0000000000 1 4 3 4 3 1 12.3498132880 22.4660748715 1 4 3 4 1 2 -9.9500084991 71.0069863268 1 4 3 4 2 2 0.0000000000 0.0000000000 1 4 3 4 3 2 -9.9500084986 69.1619655233 1 4 3 4 1 4 -153.0534027673 -858.1211933702 1 4 3 4 2 4 153.0534027597 777.7973612092 1 4 3 4 3 4 -153.0534027688 -803.5636929512 2 4 1 1 1 4 80.0418834714 6.0107533054 2 4 1 1 2 4 0.0000000000 0.0000000000 2 4 1 1 3 4 0.0000000000 0.0000000000 2 4 2 1 1 4 80.0418834693 -6.0107533054 2 4 2 1 2 4 -160.0837669407 -0.0000000000 2 4 2 1 3 4 80.0418834714 6.0107533054 2 4 3 1 1 4 0.0000000000 0.0000000000 2 4 3 1 2 4 0.0000000000 0.0000000000 2 4 3 1 3 4 80.0418834714 6.0107533054 2 4 1 2 1 4 -90.3978969075 -6.7848706349 2 4 1 2 2 4 0.0000000000 0.0000000000 2 4 1 2 3 4 0.0000000000 0.0000000000 2 4 2 2 1 4 -90.3978969063 6.7848706349 2 4 2 2 2 4 180.7957938138 -0.0000000000 2 4 2 2 3 4 -90.3978969075 -6.7848706349 2 4 3 2 1 4 0.0000000000 0.0000000000 2 4 3 2 2 4 0.0000000000 0.0000000000 2 4 3 2 3 4 -90.3978969075 -6.7848706349 2 4 1 4 1 1 12.3498132880 22.4660748715 2 4 1 4 2 1 12.3498132858 -17.2046223952 2 4 1 4 3 1 0.0000000000 0.0000000000 2 4 1 4 1 2 -9.9500084986 69.1619655233 2 4 1 4 2 2 -9.9500084949 -18.4498880889 2 4 1 4 3 2 0.0000000000 0.0000000000 2 4 1 4 1 4 -153.0534027688 -803.5636929512 2 4 1 4 2 4 -153.0534027704 1062.3063373824 2 4 1 4 3 4 153.0534027551 678.3432975321 2 4 2 4 1 1 0.0000000000 0.0000000000 2 4 2 4 2 1 -24.6996265744 -7.6933261931 2 4 2 4 3 1 0.0000000000 0.0000000000 2 4 2 4 1 2 0.0000000000 0.0000000000 2 4 2 4 2 2 19.9000169945 -54.4021190415 2 4 2 4 3 2 0.0000000000 0.0000000000 2 4 2 4 1 4 -153.0534027460 -652.5769657901 2 4 2 4 2 4 459.1602083049 653.9360493579 2 4 2 4 3 4 -153.0534027688 -803.5636929512 2 4 3 4 1 1 0.0000000000 0.0000000000 2 4 3 4 2 1 12.3498132883 23.6820117299 2 4 3 4 3 1 12.3498132880 22.4660748715 2 4 3 4 1 2 0.0000000000 0.0000000000 2 4 3 4 2 2 -9.9500084991 71.0069863268 2 4 3 4 3 2 -9.9500084986 69.1619655233 2 4 3 4 1 4 153.0534027597 777.7973612092 2 4 3 4 2 4 -153.0534027673 -858.1211933702 2 4 3 4 3 4 -153.0534027460 -652.5769657901 3 4 1 1 1 4 80.0418834714 6.0107533054 3 4 1 1 2 4 0.0000000000 0.0000000000 3 4 1 1 3 4 0.0000000000 0.0000000000 3 4 2 1 1 4 0.0000000000 0.0000000000 3 4 2 1 2 4 80.0418834714 6.0107533054 3 4 2 1 3 4 0.0000000000 0.0000000000 3 4 3 1 1 4 80.0418834714 6.0107533054 3 4 3 1 2 4 80.0418834693 -6.0107533054 3 4 3 1 3 4 -160.0837669407 -0.0000000000 3 4 1 2 1 4 -90.3978969075 -6.7848706349 3 4 1 2 2 4 0.0000000000 0.0000000000 3 4 1 2 3 4 0.0000000000 0.0000000000 3 4 2 2 1 4 0.0000000000 0.0000000000 3 4 2 2 2 4 -90.3978969075 -6.7848706349 3 4 2 2 3 4 0.0000000000 0.0000000000 3 4 3 2 1 4 -90.3978969075 -6.7848706349 3 4 3 2 2 4 -90.3978969063 6.7848706349 3 4 3 2 3 4 180.7957938138 -0.0000000000 3 4 1 4 1 1 12.3498132880 22.4660748715 3 4 1 4 2 1 0.0000000000 0.0000000000 3 4 1 4 3 1 12.3498132883 23.6820117299 3 4 1 4 1 2 -9.9500084986 69.1619655233 3 4 1 4 2 2 0.0000000000 0.0000000000 3 4 1 4 3 2 -9.9500084991 71.0069863268 3 4 1 4 1 4 -153.0534027476 -598.0194653712 3 4 1 4 2 4 153.0534027551 678.3432975321 3 4 1 4 3 4 -153.0534027673 -858.1211933702 3 4 2 4 1 1 0.0000000000 0.0000000000 3 4 2 4 2 1 12.3498132880 22.4660748715 3 4 2 4 3 1 12.3498132858 -17.2046223952 3 4 2 4 1 2 0.0000000000 0.0000000000 3 4 2 4 2 2 -9.9500084986 69.1619655233 3 4 2 4 3 2 -9.9500084949 -18.4498880889 3 4 2 4 1 4 153.0534027536 732.9007979511 3 4 2 4 2 4 -153.0534027688 -803.5636929512 3 4 2 4 3 4 -153.0534027704 1062.3063373824 3 4 3 4 1 1 0.0000000000 0.0000000000 3 4 3 4 2 1 0.0000000000 0.0000000000 3 4 3 4 3 1 -24.6996265744 -7.6933261931 3 4 3 4 1 2 0.0000000000 0.0000000000 3 4 3 4 2 2 0.0000000000 0.0000000000 3 4 3 4 3 2 19.9000169945 -54.4021190415 3 4 3 4 1 4 -153.0534027901 802.2046093834 3 4 3 4 2 4 -153.0534027460 -652.5769657901 3 4 3 4 3 4 459.1602083049 653.9360493579 Non-linear optical susceptibility tensor d (pm/V) in cartesian coordinates i1dir i2dir i3dir d 1 1 1 -0.000000003 1 1 2 -0.000000001 1 1 3 0.000000000 1 2 1 -0.000000001 1 2 2 0.000000001 1 2 3 45.236084386 1 3 1 0.000000000 1 3 2 45.236084386 1 3 3 -0.000000001 2 1 1 -0.000000001 2 1 2 0.000000001 2 1 3 45.236084386 2 2 1 0.000000001 2 2 2 -0.000000002 2 2 3 -0.000000001 2 3 1 45.236084386 2 3 2 -0.000000001 2 3 3 -0.000000000 3 1 1 0.000000000 3 1 2 45.236084386 3 1 3 -0.000000001 3 2 1 45.236084386 3 2 2 -0.000000001 3 2 3 -0.000000000 3 3 1 -0.000000001 3 3 2 -0.000000000 3 3 3 -0.000000003 First-order change in the electronic dielectric susceptibility tensor (Bohr^-1) induced by an atomic displacement atom displacement 1 1 -0.000000000 -0.000000000 -0.000000000 -0.000000000 -0.000000000 -0.187484697 -0.000000000 -0.187484697 0.000000000 1 2 0.000000000 -0.000000000 -0.187484697 -0.000000000 -0.000000000 -0.000000000 -0.187484697 -0.000000000 -0.000000000 1 3 -0.000000000 -0.187484697 -0.000000000 -0.187484697 -0.000000000 -0.000000000 -0.000000000 -0.000000000 -0.000000000 2 1 0.000000000 -0.000000000 -0.000000000 -0.000000000 -0.000000000 0.197430522 -0.000000000 0.197430522 -0.000000000 2 2 -0.000000000 0.000000000 0.197430522 0.000000000 0.000000000 0.000000000 0.197430522 0.000000000 0.000000000 2 3 0.000000000 0.197430522 0.000000000 0.197430522 -0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 == END DATASET(S) ============================================================== ================================================================================ -outvars: echo values of variables after computation -------- acell 1.0640000000E+01 1.0640000000E+01 1.0640000000E+01 Bohr amu 2.69815390E+01 7.49215900E+01 d3e_pert1_elfd1 0 d3e_pert1_elfd2 0 d3e_pert1_elfd3 0 d3e_pert1_elfd4 0 d3e_pert1_elfd5 0 d3e_pert1_elfd6 0 d3e_pert1_elfd7 1 d3e_pert1_phon1 0 d3e_pert1_phon2 0 d3e_pert1_phon3 0 d3e_pert1_phon4 0 d3e_pert1_phon5 0 d3e_pert1_phon6 0 d3e_pert1_phon7 1 d3e_pert2_elfd1 0 d3e_pert2_elfd2 0 d3e_pert2_elfd3 0 d3e_pert2_elfd4 0 d3e_pert2_elfd5 0 d3e_pert2_elfd6 0 d3e_pert2_elfd7 1 d3e_pert3_elfd1 0 d3e_pert3_elfd2 0 d3e_pert3_elfd3 0 d3e_pert3_elfd4 0 d3e_pert3_elfd5 0 d3e_pert3_elfd6 0 d3e_pert3_elfd7 1 ecut 3.00000000E+00 Hartree etotal1 -1.0100478524E+01 etotal2 -1.0100478524E+01 etotal3 -9.7633050156E+00 etotal4 -3.6065875632E+02 etotal5 2.6533798224E+02 etotal6 -6.7532825445E+03 etotal7 0.0000000000E+00 fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 fcart2 -1.2356843753E-31 1.2356843753E-31 1.2356843753E-31 1.2356843753E-31 -1.2356843753E-31 -1.2356843753E-31 fcart3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 fcart4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 fcart5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 fcart6 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 fcart7 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 - fftalg 312 getddk1 0 getddk2 0 getddk3 0 getddk4 3 getddk5 3 getddk6 3 getddk7 3 getdelfd1 0 getdelfd2 0 getdelfd3 0 getdelfd4 0 getdelfd5 0 getdelfd6 4 getdelfd7 0 getdkdk1 0 getdkdk2 0 getdkdk3 0 getdkdk4 0 getdkdk5 0 getdkdk6 5 getdkdk7 0 getdkde1 0 getdkde2 0 getdkde3 0 getdkde4 0 getdkde5 0 getdkde6 0 getdkde7 6 getden1 0 getden2 1 getden3 2 getden4 2 getden5 2 getden6 2 getden7 2 getwfk1 0 getwfk2 1 getwfk3 2 getwfk4 2 getwfk5 2 getwfk6 2 getwfk7 2 get1den1 0 get1den2 0 get1den3 0 get1den4 0 get1den5 0 get1den6 4 get1den7 4 get1wf1 0 get1wf2 0 get1wf3 0 get1wf4 0 get1wf5 0 get1wf6 0 get1wf7 4 ixc 7 jdtset 1 2 3 4 5 6 7 kpt1 -2.50000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 0.00000000E+00 0.00000000E+00 kpt2 -2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 -2.50000000E-01 -2.50000000E-01 2.50000000E-01 -2.50000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 2.50000000E-01 5.00000000E-01 -2.50000000E-01 5.00000000E-01 -2.50000000E-01 -2.50000000E-01 -2.50000000E-01 5.00000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 kpt3 -2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 -2.50000000E-01 -2.50000000E-01 2.50000000E-01 -2.50000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 2.50000000E-01 5.00000000E-01 -2.50000000E-01 5.00000000E-01 -2.50000000E-01 -2.50000000E-01 -2.50000000E-01 5.00000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 kpt4 -2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 -2.50000000E-01 -2.50000000E-01 2.50000000E-01 -2.50000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 2.50000000E-01 5.00000000E-01 -2.50000000E-01 5.00000000E-01 -2.50000000E-01 -2.50000000E-01 -2.50000000E-01 5.00000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 kpt5 -2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 -2.50000000E-01 -2.50000000E-01 2.50000000E-01 -2.50000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 2.50000000E-01 5.00000000E-01 -2.50000000E-01 5.00000000E-01 -2.50000000E-01 -2.50000000E-01 -2.50000000E-01 5.00000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 kpt6 -2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 -2.50000000E-01 -2.50000000E-01 2.50000000E-01 -2.50000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 2.50000000E-01 5.00000000E-01 -2.50000000E-01 5.00000000E-01 -2.50000000E-01 -2.50000000E-01 -2.50000000E-01 5.00000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 kpt7 -2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 -2.50000000E-01 -2.50000000E-01 2.50000000E-01 -2.50000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 2.50000000E-01 5.00000000E-01 -2.50000000E-01 5.00000000E-01 -2.50000000E-01 -2.50000000E-01 -2.50000000E-01 5.00000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 kptopt1 1 kptopt2 2 kptopt3 2 kptopt4 2 kptopt5 2 kptopt6 2 kptopt7 2 kptrlatt 2 -2 2 -2 2 2 -2 -2 2 kptrlen 2.12800000E+01 P mkmem1 2 P mkmem2 16 P mkmem3 16 P mkmem4 16 P mkmem5 16 P mkmem6 16 P mkmem7 16 P mkqmem1 2 P mkqmem2 16 P mkqmem3 16 P mkqmem4 16 P mkqmem5 16 P mkqmem6 16 P mkqmem7 16 P mk1mem1 2 P mk1mem2 16 P mk1mem3 16 P mk1mem4 16 P mk1mem5 16 P mk1mem6 16 P mk1mem7 16 natom 2 nband1 4 nband2 4 nband3 4 nband4 4 nband5 4 nband6 4 nband7 4 ndtset 7 ngfft 12 12 12 nkpt1 2 nkpt2 16 nkpt3 16 nkpt4 16 nkpt5 16 nkpt6 16 nkpt7 16 nline1 4 nline2 4 nline3 100 nline4 4 nline5 100 nline6 100 nline7 4 nstep1 100 nstep2 100 nstep3 1 nstep4 100 nstep5 1 nstep6 1 nstep7 100 nsym 24 ntypat 2 occ1 2.000000 2.000000 2.000000 2.000000 occ2 2.000000 2.000000 2.000000 2.000000 occ3 2.000000 2.000000 2.000000 2.000000 occ4 2.000000 2.000000 2.000000 2.000000 occ5 2.000000 2.000000 2.000000 2.000000 occ6 2.000000 2.000000 2.000000 2.000000 occ7 2.000000 2.000000 2.000000 2.000000 optdriver1 0 optdriver2 0 optdriver3 1 optdriver4 1 optdriver5 1 optdriver6 1 optdriver7 5 prepanl1 0 prepanl2 0 prepanl3 0 prepanl4 1 prepanl5 1 prepanl6 1 prepanl7 0 prtpot1 0 prtpot2 0 prtpot3 1 prtpot4 1 prtpot5 1 prtpot6 1 prtpot7 0 rfddk1 0 rfddk2 0 rfddk3 1 rfddk4 0 rfddk5 0 rfddk6 0 rfddk7 0 rfelfd1 0 rfelfd2 0 rfelfd3 0 rfelfd4 3 rfelfd5 0 rfelfd6 0 rfelfd7 0 rfphon1 0 rfphon2 0 rfphon3 0 rfphon4 1 rfphon5 0 rfphon6 0 rfphon7 0 rf2_dkdk1 0 rf2_dkdk2 0 rf2_dkdk3 0 rf2_dkdk4 0 rf2_dkdk5 1 rf2_dkdk6 0 rf2_dkdk7 0 rf2_dkde1 0 rf2_dkde2 0 rf2_dkde3 0 rf2_dkde4 0 rf2_dkde5 0 rf2_dkde6 1 rf2_dkde7 0 rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01 spgroup 216 strten1 2.5465374491E-04 2.5465374491E-04 2.5465374491E-04 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten2 2.5465050940E-04 2.5465050940E-04 2.5465050940E-04 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten6 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten7 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 symrel 1 0 0 0 1 0 0 0 1 0 -1 1 0 -1 0 1 -1 0 -1 0 0 -1 0 1 -1 1 0 0 1 -1 1 0 -1 0 0 -1 -1 0 0 -1 1 0 -1 0 1 0 -1 1 1 -1 0 0 -1 0 1 0 0 0 0 1 0 1 0 0 1 -1 0 0 -1 1 0 -1 -1 0 1 -1 1 0 -1 0 0 0 -1 0 1 -1 0 0 -1 1 1 0 -1 0 0 -1 0 1 -1 0 1 0 0 0 1 1 0 0 1 0 -1 0 1 -1 0 0 -1 0 -1 0 0 -1 1 1 -1 0 -1 0 1 -1 0 0 -1 1 0 0 1 0 1 0 0 0 0 1 0 0 -1 0 1 -1 1 0 -1 1 -1 0 0 -1 1 0 -1 0 0 0 1 1 0 0 0 1 0 -1 1 0 -1 0 0 -1 0 1 0 0 1 0 1 0 1 0 0 1 -1 0 0 -1 0 0 -1 1 0 0 -1 1 0 -1 0 1 -1 -1 1 0 -1 0 1 -1 0 0 tolrde1 5.00000000E-03 tolrde2 5.00000000E-03 tolrde3 1.00000000E-30 tolrde4 5.00000000E-03 tolrde5 5.00000000E-03 tolrde6 5.00000000E-03 tolrde7 5.00000000E-03 tolvrs1 1.00000000E-08 tolvrs2 0.00000000E+00 tolvrs3 0.00000000E+00 tolvrs4 0.00000000E+00 tolvrs5 0.00000000E+00 tolvrs6 0.00000000E+00 tolvrs7 0.00000000E+00 tolwfr1 0.00000000E+00 tolwfr2 1.00000000E-28 tolwfr3 1.00000000E-28 tolwfr4 1.00000000E-28 tolwfr5 1.00000000E-28 tolwfr6 1.00000000E-28 tolwfr7 1.00000000E-28 typat 1 2 usepead1 1 usepead2 1 usepead3 1 usepead4 1 usepead5 1 usepead6 1 usepead7 0 useylm1 0 useylm2 0 useylm3 0 useylm4 0 useylm5 1 useylm6 1 useylm7 0 wtk1 0.75000 0.25000 wtk2 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 wtk3 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 wtk4 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 wtk5 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 wtk6 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 wtk7 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.4076113748E+00 1.4076113748E+00 1.4076113748E+00 xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.6600000000E+00 2.6600000000E+00 2.6600000000E+00 xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.5000000000E-01 2.5000000000E-01 2.5000000000E-01 znucl 13.00000 33.00000 ================================================================================ - Timing analysis has been suppressed with timopt=0 ================================================================================ Suggested references for the acknowledgment of ABINIT usage. The users of ABINIT have little formal obligations with respect to the ABINIT group (those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt). However, it is common practice in the scientific literature, to acknowledge the efforts of people that have made the research possible. In this spirit, please find below suggested citations of work written by ABINIT developers, corresponding to implementations inside of ABINIT that you have used in the present run. Note also that it will be of great value to readers of publications presenting these results, to read papers enabling them to understand the theoretical formalism and details of the ABINIT implementation. For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments. - - [1] Nonlinear optical susceptibilities, Raman efficiencies, and electrooptic tensors - from first principles density functional theory. - M. Veithen, X. Gonze, and Ph. Ghosez, Phys. Rev. B 71, 125107 (2005). - Comment: to be cited for non-linear response calculations, with optdriver=5. - DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#veithen2005 - - [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] First-principles responses of solids to atomic displacements and homogeneous electric fields:, - implementation of a conjugate-gradient algorithm. X. Gonze, Phys. Rev. B55, 10337 (1997). - Comment: Non-vanishing rfphon and/or rfelfd, in the norm-conserving case. - DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze1997 - - [4] Dynamical matrices, Born effective charges, dielectric permittivity tensors, and , - interatomic force constants from density-functional perturbation theory, - X. Gonze and C. Lee, Phys. Rev. B55, 10355 (1997). - Comment: Non-vanishing rfphon and/or rfelfd, in the norm-conserving case. - DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze1997a - - [5] 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 - - [6] 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= 6.9 wall= 7.1 ================================================================================ Calculation completed. .Delivered 88 WARNINGs and 15 COMMENTs to log file. +Overall time at end (sec) : cpu= 6.9 wall= 7.1