.Version 7.7.1 of ABINIT .(MPI version, prepared for a x86_64_linux_gnu4.7 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 : Mon 24 Feb 2014. - ( at 00h49 ) - input file -> t90.in - output file -> t90.out - root for input files -> t90i - root for output files -> t90o DATASET 1 : space group P6_3/m m c (#194); Bravais hP (primitive hexag.) ================================================================================ Values of the parameters that define the memory need for DATASET 1. intxc = 0 ionmov = 0 iscf = 7 xclevel = 1 lmnmax = 2 lnmax = 2 mband = 10 mffmem = 1 P mgfft = 16 mkmem = 12 mpssoang= 3 mpw = 98 mqgrid = 3001 natom = 2 nfft = 1600 nkpt = 12 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 1 occopt = 7 ================================================================================ P This job should need less than 1.974 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.181 Mbytes ; DEN or POT disk file : 0.014 Mbytes. ================================================================================ DATASET 2 : space group P6_3/m m c (#194); Bravais hP (primitive hexag.) ================================================================================ Values of the parameters that define the memory need for DATASET 2 (RF). intxc = 0 iscf = 7 xclevel = 1 lmnmax = 2 lnmax = 2 mband = 10 mffmem = 1 mgfft = 16 P mkmem = 64 mkqmem = 64 mk1mem = 64 mpssoang= 3 mpw = 104 mqgrid = 3001 natom = 2 nfft = 1600 nkpt = 64 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 1 occopt = 7 ================================================================================ P This job should need less than 4.991 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 1.018 Mbytes ; DEN or POT disk file : 0.014 Mbytes. ================================================================================ DATASET 3 : space group P6_3/m m c (#194); Bravais hP (primitive hexag.) ================================================================================ Values of the parameters that define the memory need for DATASET 3 (RF). intxc = 0 iscf = 7 xclevel = 1 lmnmax = 2 lnmax = 2 mband = 10 mffmem = 1 mgfft = 16 P mkmem = 64 mkqmem = 64 mk1mem = 64 mpssoang= 3 mpw = 104 mqgrid = 3001 natom = 2 nfft = 1600 nkpt = 64 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 1 occopt = 7 ================================================================================ P This job should need less than 5.082 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 1.018 Mbytes ; DEN or POT disk file : 0.014 Mbytes. ================================================================================ DATASET 4 : space group P6_3/m m c (#194); Bravais hP (primitive hexag.) ================================================================================ Values of the parameters that define the memory need for DATASET 4 (RF). intxc = 0 iscf = 7 xclevel = 1 lmnmax = 2 lnmax = 2 mband = 10 mffmem = 1 mgfft = 16 P mkmem = 64 mkqmem = 64 mk1mem = 64 mpssoang= 3 mpw = 104 mqgrid = 3001 natom = 2 nfft = 1600 nkpt = 64 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 1 occopt = 7 ================================================================================ P This job should need less than 5.082 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 1.018 Mbytes ; DEN or POT disk file : 0.014 Mbytes. ================================================================================ DATASET 5 : space group P6_3/m m c (#194); Bravais hP (primitive hexag.) ================================================================================ Values of the parameters that define the memory need for DATASET 5 (RF). intxc = 0 iscf = 7 xclevel = 1 lmnmax = 2 lnmax = 2 mband = 10 mffmem = 1 mgfft = 16 P mkmem = 64 mkqmem = 64 mk1mem = 64 mpssoang= 3 mpw = 104 mqgrid = 3001 natom = 2 nfft = 1600 nkpt = 64 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 1 occopt = 7 ================================================================================ P This job should need less than 5.082 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 1.018 Mbytes ; DEN or POT disk file : 0.014 Mbytes. ================================================================================ DATASET 6 : space group P6_3/m m c (#194); Bravais hP (primitive hexag.) ================================================================================ Values of the parameters that define the memory need for DATASET 6 (RF). intxc = 0 iscf = -3 xclevel = 1 lmnmax = 2 lnmax = 2 mband = 10 mffmem = 1 mgfft = 16 P mkmem = 64 mkqmem = 64 mk1mem = 64 mpssoang= 3 mpw = 104 mqgrid = 3001 natom = 2 nfft = 1600 nkpt = 64 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 1 occopt = 7 ================================================================================ P This job should need less than 4.979 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 1.018 Mbytes ; DEN or POT disk file : 0.014 Mbytes. ================================================================================ DATASET 7 : space group P6_3/m m c (#194); Bravais hP (primitive hexag.) ================================================================================ Values of the parameters that define the memory need for DATASET 7. intxc = 0 ionmov = 0 iscf = 7 xclevel = 1 lmnmax = 2 lnmax = 2 mband = 10 mffmem = 1 P mgfft = 16 mkmem = 64 mpssoang= 3 mpw = 98 mqgrid = 3001 natom = 2 nfft = 1600 nkpt = 64 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 1 occopt = 7 ================================================================================ P This job should need less than 2.889 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.959 Mbytes ; DEN or POT disk file : 0.014 Mbytes. ================================================================================ DATASET 8 : space group P6_3/m m c (#194); Bravais hP (primitive hexag.) ================================================================================ Values of the parameters that define the memory need for DATASET 8 (RF). intxc = 0 iscf = -2 xclevel = 1 lmnmax = 2 lnmax = 2 mband = 10 mffmem = 1 mgfft = 16 P mkmem = 64 mkqmem = 64 mk1mem = 64 mpssoang= 3 mpw = 104 mqgrid = 3001 natom = 2 nfft = 1600 nkpt = 64 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 1 occopt = 7 ================================================================================ P This job should need less than 4.979 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 1.018 Mbytes ; DEN or POT disk file : 0.014 Mbytes. ================================================================================ DATASET 9 : space group P6_3/m m c (#194); Bravais hP (primitive hexag.) ================================================================================ Values of the parameters that define the memory need for DATASET 9 (RF). intxc = 0 iscf = -2 xclevel = 1 lmnmax = 2 lnmax = 2 mband = 10 mffmem = 1 mgfft = 16 P mkmem = 64 mkqmem = 64 mk1mem = 64 mpssoang= 3 mpw = 104 mqgrid = 3001 natom = 2 nfft = 1600 nkpt = 64 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 1 occopt = 7 ================================================================================ P This job should need less than 5.058 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 1.018 Mbytes ; DEN or POT disk file : 0.014 Mbytes. ================================================================================ DATASET 10 : space group P6_3/m m c (#194); Bravais hP (primitive hexag.) ================================================================================ Values of the parameters that define the memory need for DATASET 10 (RF). intxc = 0 iscf = -2 xclevel = 1 lmnmax = 2 lnmax = 2 mband = 10 mffmem = 1 mgfft = 16 P mkmem = 64 mkqmem = 64 mk1mem = 64 mpssoang= 3 mpw = 104 mqgrid = 3001 natom = 2 nfft = 1600 nkpt = 64 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 1 occopt = 7 ================================================================================ P This job should need less than 5.058 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 1.018 Mbytes ; DEN or POT disk file : 0.014 Mbytes. ================================================================================ DATASET 11 : space group P6_3/m m c (#194); Bravais hP (primitive hexag.) ================================================================================ Values of the parameters that define the memory need for DATASET 11 (RF). intxc = 0 iscf = -2 xclevel = 1 lmnmax = 2 lnmax = 2 mband = 10 mffmem = 1 mgfft = 16 P mkmem = 64 mkqmem = 64 mk1mem = 64 mpssoang= 3 mpw = 104 mqgrid = 3001 natom = 2 nfft = 1600 nkpt = 64 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 1 occopt = 7 ================================================================================ P This job should need less than 5.058 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 1.018 Mbytes ; DEN or POT disk file : 0.014 Mbytes. ================================================================================ DATASET 12 : space group P6_3/m m c (#194); Bravais hP (primitive hexag.) ================================================================================ Values of the parameters that define the memory need for DATASET 12 (RF). intxc = 0 iscf = -3 xclevel = 1 lmnmax = 2 lnmax = 2 mband = 10 mffmem = 1 mgfft = 16 P mkmem = 64 mkqmem = 64 mk1mem = 64 mpssoang= 3 mpw = 104 mqgrid = 3001 natom = 2 nfft = 1600 nkpt = 64 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 1 occopt = 7 ================================================================================ P This job should need less than 4.979 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 1.018 Mbytes ; DEN or POT disk file : 0.014 Mbytes. ================================================================================ -------------------------------------------------------------------------------- ------------- Echo of variables that govern the present computation ------------ -------------------------------------------------------------------------------- - - outvars: echo of selected default values - accesswff0 = 0 , fftalg0 =112 , wfoptalg0 = 0 - - outvars: echo of global parameters not present in the input file - max_nthreads = 0 - -outvars: echo values of preprocessed input variables -------- acell 5.5762038729E+00 5.5762038729E+00 8.8543117956E+00 Bohr amu 4.78800000E+01 ecut 4.00000000E+00 Hartree getwfk1 0 getwfk2 1 getwfk3 1 getwfk4 1 getwfk5 1 getwfk6 1 getwfk7 1 getwfk8 7 getwfk9 7 getwfk10 7 getwfk11 7 getwfk12 7 get1den1 0 get1den2 0 get1den3 0 get1den4 0 get1den5 0 get1den6 0 get1den7 0 get1den8 2 get1den9 3 get1den10 4 get1den11 5 get1den12 6 iscf1 7 iscf2 7 iscf3 7 iscf4 7 iscf5 7 iscf6 -3 iscf7 7 iscf8 -2 iscf9 -2 iscf10 -2 iscf11 -2 iscf12 -3 istwfk1 2 0 3 0 0 0 0 0 4 0 5 0 istwfk2 1 0 1 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 istwfk3 1 0 1 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 istwfk4 1 0 1 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 istwfk5 1 0 1 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 istwfk6 1 0 1 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 istwfk7 2 0 3 0 0 0 0 0 6 0 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4 0 5 0 0 0 0 0 8 0 9 0 0 0 0 0 0 0 istwfk8 1 0 1 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 istwfk9 1 0 1 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 istwfk10 1 0 1 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 istwfk11 1 0 1 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 istwfk12 1 0 1 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 outvar_i_n : Printing only first 50 k-points. jdtset 1 2 3 4 5 6 7 8 9 10 11 12 kpt1 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 0.00000000E+00 2.50000000E-01 2.50000000E-01 2.50000000E-01 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 kpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 -2.50000000E-01 -2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 0.00000000E+00 2.50000000E-01 0.00000000E+00 2.50000000E-01 2.50000000E-01 2.50000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 2.50000000E-01 2.50000000E-01 -2.50000000E-01 2.50000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 2.50000000E-01 2.50000000E-01 -2.50000000E-01 2.50000000E-01 5.00000000E-01 -2.50000000E-01 2.50000000E-01 -2.50000000E-01 -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 -2.50000000E-01 2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 -2.50000000E-01 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 5.00000000E-01 5.00000000E-01 -2.50000000E-01 5.00000000E-01 -2.50000000E-01 -2.50000000E-01 5.00000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 kpt3 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 -2.50000000E-01 -2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 0.00000000E+00 2.50000000E-01 0.00000000E+00 2.50000000E-01 2.50000000E-01 2.50000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 2.50000000E-01 2.50000000E-01 -2.50000000E-01 2.50000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 2.50000000E-01 2.50000000E-01 -2.50000000E-01 2.50000000E-01 5.00000000E-01 -2.50000000E-01 2.50000000E-01 -2.50000000E-01 -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 -2.50000000E-01 2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 -2.50000000E-01 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 5.00000000E-01 5.00000000E-01 -2.50000000E-01 5.00000000E-01 -2.50000000E-01 -2.50000000E-01 5.00000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 kpt4 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 -2.50000000E-01 -2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 0.00000000E+00 2.50000000E-01 0.00000000E+00 2.50000000E-01 2.50000000E-01 2.50000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 2.50000000E-01 2.50000000E-01 -2.50000000E-01 2.50000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 2.50000000E-01 2.50000000E-01 -2.50000000E-01 2.50000000E-01 5.00000000E-01 -2.50000000E-01 2.50000000E-01 -2.50000000E-01 -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 -2.50000000E-01 2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 -2.50000000E-01 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 5.00000000E-01 5.00000000E-01 -2.50000000E-01 5.00000000E-01 -2.50000000E-01 -2.50000000E-01 5.00000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 kpt5 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 -2.50000000E-01 -2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 0.00000000E+00 2.50000000E-01 0.00000000E+00 2.50000000E-01 2.50000000E-01 2.50000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 2.50000000E-01 2.50000000E-01 -2.50000000E-01 2.50000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 2.50000000E-01 2.50000000E-01 -2.50000000E-01 2.50000000E-01 5.00000000E-01 -2.50000000E-01 2.50000000E-01 -2.50000000E-01 -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 -2.50000000E-01 2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 -2.50000000E-01 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 5.00000000E-01 5.00000000E-01 -2.50000000E-01 5.00000000E-01 -2.50000000E-01 -2.50000000E-01 5.00000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 kpt6 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 -2.50000000E-01 -2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 0.00000000E+00 2.50000000E-01 0.00000000E+00 2.50000000E-01 2.50000000E-01 2.50000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 2.50000000E-01 2.50000000E-01 -2.50000000E-01 2.50000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 2.50000000E-01 2.50000000E-01 -2.50000000E-01 2.50000000E-01 5.00000000E-01 -2.50000000E-01 2.50000000E-01 -2.50000000E-01 -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 -2.50000000E-01 2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 -2.50000000E-01 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 5.00000000E-01 5.00000000E-01 -2.50000000E-01 5.00000000E-01 -2.50000000E-01 -2.50000000E-01 5.00000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 kpt7 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 -2.50000000E-01 -2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 0.00000000E+00 2.50000000E-01 0.00000000E+00 2.50000000E-01 2.50000000E-01 2.50000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 2.50000000E-01 2.50000000E-01 -2.50000000E-01 2.50000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 2.50000000E-01 2.50000000E-01 -2.50000000E-01 2.50000000E-01 5.00000000E-01 -2.50000000E-01 2.50000000E-01 -2.50000000E-01 -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 -2.50000000E-01 2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 -2.50000000E-01 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 5.00000000E-01 5.00000000E-01 -2.50000000E-01 5.00000000E-01 -2.50000000E-01 -2.50000000E-01 5.00000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 kpt8 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 -2.50000000E-01 -2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 0.00000000E+00 2.50000000E-01 0.00000000E+00 2.50000000E-01 2.50000000E-01 2.50000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 2.50000000E-01 2.50000000E-01 -2.50000000E-01 2.50000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 2.50000000E-01 2.50000000E-01 -2.50000000E-01 2.50000000E-01 5.00000000E-01 -2.50000000E-01 2.50000000E-01 -2.50000000E-01 -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 -2.50000000E-01 2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 -2.50000000E-01 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 5.00000000E-01 5.00000000E-01 -2.50000000E-01 5.00000000E-01 -2.50000000E-01 -2.50000000E-01 5.00000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 kpt9 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 -2.50000000E-01 -2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 0.00000000E+00 2.50000000E-01 0.00000000E+00 2.50000000E-01 2.50000000E-01 2.50000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 2.50000000E-01 2.50000000E-01 -2.50000000E-01 2.50000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 2.50000000E-01 2.50000000E-01 -2.50000000E-01 2.50000000E-01 5.00000000E-01 -2.50000000E-01 2.50000000E-01 -2.50000000E-01 -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 -2.50000000E-01 2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 -2.50000000E-01 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 5.00000000E-01 5.00000000E-01 -2.50000000E-01 5.00000000E-01 -2.50000000E-01 -2.50000000E-01 5.00000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 kpt10 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 -2.50000000E-01 -2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 0.00000000E+00 2.50000000E-01 0.00000000E+00 2.50000000E-01 2.50000000E-01 2.50000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 2.50000000E-01 2.50000000E-01 -2.50000000E-01 2.50000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 2.50000000E-01 2.50000000E-01 -2.50000000E-01 2.50000000E-01 5.00000000E-01 -2.50000000E-01 2.50000000E-01 -2.50000000E-01 -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 -2.50000000E-01 2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 -2.50000000E-01 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 5.00000000E-01 5.00000000E-01 -2.50000000E-01 5.00000000E-01 -2.50000000E-01 -2.50000000E-01 5.00000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 kpt11 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 -2.50000000E-01 -2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 0.00000000E+00 2.50000000E-01 0.00000000E+00 2.50000000E-01 2.50000000E-01 2.50000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 2.50000000E-01 2.50000000E-01 -2.50000000E-01 2.50000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 2.50000000E-01 2.50000000E-01 -2.50000000E-01 2.50000000E-01 5.00000000E-01 -2.50000000E-01 2.50000000E-01 -2.50000000E-01 -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 -2.50000000E-01 2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 -2.50000000E-01 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 5.00000000E-01 5.00000000E-01 -2.50000000E-01 5.00000000E-01 -2.50000000E-01 -2.50000000E-01 5.00000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 kpt12 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 -2.50000000E-01 -2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 0.00000000E+00 2.50000000E-01 0.00000000E+00 2.50000000E-01 2.50000000E-01 2.50000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 2.50000000E-01 2.50000000E-01 -2.50000000E-01 2.50000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 2.50000000E-01 2.50000000E-01 -2.50000000E-01 2.50000000E-01 5.00000000E-01 -2.50000000E-01 2.50000000E-01 -2.50000000E-01 -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 -2.50000000E-01 2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 -2.50000000E-01 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 5.00000000E-01 5.00000000E-01 -2.50000000E-01 5.00000000E-01 -2.50000000E-01 -2.50000000E-01 5.00000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 outvar_i_n : Printing only first 50 k-points. kptopt1 1 kptopt2 3 kptopt3 3 kptopt4 3 kptopt5 3 kptopt6 3 kptopt7 3 kptopt8 3 kptopt9 3 kptopt10 3 kptopt11 3 kptopt12 3 kptrlatt 4 0 0 0 4 0 0 0 4 kptrlen 2.23048155E+01 P mkmem1 12 P mkmem2 64 P mkmem3 64 P mkmem4 64 P mkmem5 64 P mkmem6 64 P mkmem7 64 P mkmem8 64 P mkmem9 64 P mkmem10 64 P mkmem11 64 P mkmem12 64 P mkqmem1 12 P mkqmem2 64 P mkqmem3 64 P mkqmem4 64 P mkqmem5 64 P mkqmem6 64 P mkqmem7 64 P mkqmem8 64 P mkqmem9 64 P mkqmem10 64 P mkqmem11 64 P mkqmem12 64 P mk1mem1 12 P mk1mem2 64 P mk1mem3 64 P mk1mem4 64 P mk1mem5 64 P mk1mem6 64 P mk1mem7 64 P mk1mem8 64 P mk1mem9 64 P mk1mem10 64 P mk1mem11 64 P mk1mem12 64 natom 2 nband1 10 nband2 10 nband3 10 nband4 10 nband5 10 nband6 10 nband7 10 nband8 10 nband9 10 nband10 10 nband11 10 nband12 10 nbdbuf 2 ndtset 12 ngfft 10 10 16 nkpt1 12 nkpt2 64 nkpt3 64 nkpt4 64 nkpt5 64 nkpt6 64 nkpt7 64 nkpt8 64 nkpt9 64 nkpt10 64 nkpt11 64 nkpt12 64 nline1 8 nline2 8 nline3 8 nline4 8 nline5 8 nline6 8 nline7 1 nline8 1 nline9 1 nline10 1 nline11 1 nline12 1 nqpt1 0 nqpt2 1 nqpt3 1 nqpt4 1 nqpt5 1 nqpt6 1 nqpt7 0 nqpt8 1 nqpt9 1 nqpt10 1 nqpt11 1 nqpt12 1 nstep1 100 nstep2 100 nstep3 100 nstep4 100 nstep5 100 nstep6 100 nstep7 1 nstep8 1 nstep9 1 nstep10 1 nstep11 1 nstep12 1 nsym 24 ntypat 1 occ1 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000 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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 prtocc : prtvol=0, do not print more k-points. occ4 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 0.000000 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0.00000000E+00 0.00000000E+00 qpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00 qpt3 5.00000000E-01 0.00000000E+00 0.00000000E+00 qpt4 0.00000000E+00 0.00000000E+00 5.00000000E-01 qpt5 5.00000000E-01 0.00000000E+00 5.00000000E-01 qpt6 0.00000000E+00 0.00000000E+00 0.00000000E+00 qpt7 0.00000000E+00 0.00000000E+00 0.00000000E+00 qpt8 0.00000000E+00 0.00000000E+00 0.00000000E+00 qpt9 5.00000000E-01 0.00000000E+00 0.00000000E+00 qpt10 0.00000000E+00 0.00000000E+00 5.00000000E-01 qpt11 5.00000000E-01 0.00000000E+00 5.00000000E-01 qpt12 0.00000000E+00 0.00000000E+00 0.00000000E+00 rfelfd1 0 rfelfd2 0 rfelfd3 0 rfelfd4 0 rfelfd5 0 rfelfd6 2 rfelfd7 0 rfelfd8 0 rfelfd9 0 rfelfd10 0 rfelfd11 0 rfelfd12 2 rfphon1 0 rfphon2 1 rfphon3 1 rfphon4 1 rfphon5 1 rfphon6 0 rfphon7 0 rfphon8 1 rfphon9 1 rfphon10 1 rfphon11 1 rfphon12 0 rprim 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 -5.0000000000E-01 8.6602540378E-01 0.0000000000E+00 6.1232339957E-17 1.0605752387E-16 1.0000000000E+00 spgroup 194 symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1 0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1 1 1 0 -1 0 0 0 0 1 -1 -1 0 1 0 0 0 0 -1 -1 0 0 1 1 0 0 0 1 1 0 0 -1 -1 0 0 0 -1 0 1 0 -1 -1 0 0 0 1 0 -1 0 1 1 0 0 0 -1 -1 -1 0 0 1 0 0 0 1 1 1 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1 -1 -1 0 1 0 0 0 0 1 1 1 0 -1 0 0 0 0 -1 1 0 0 -1 -1 0 0 0 1 -1 0 0 1 1 0 0 0 -1 0 -1 0 1 1 0 0 0 1 0 1 0 -1 -1 0 0 0 -1 1 1 0 0 -1 0 0 0 1 -1 -1 0 0 1 0 0 0 -1 tnons 0.0000000 0.0000000 0.0000000 0.3333333 -0.3333333 0.5000000 0.3333333 -0.3333333 0.5000000 0.0000000 0.0000000 0.0000000 0.3333333 -0.3333333 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.3333333 -0.3333333 0.5000000 0.0000000 0.0000000 0.0000000 0.3333333 -0.3333333 0.5000000 0.3333333 -0.3333333 0.5000000 0.0000000 0.0000000 0.0000000 0.3333333 -0.3333333 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.3333333 -0.3333333 0.5000000 0.0000000 0.0000000 0.0000000 0.3333333 -0.3333333 0.5000000 0.3333333 -0.3333333 0.5000000 0.0000000 0.0000000 0.0000000 0.3333333 -0.3333333 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.3333333 -0.3333333 0.5000000 tolvrs1 0.00000000E+00 tolvrs2 1.00000000E-08 tolvrs3 1.00000000E-08 tolvrs4 1.00000000E-08 tolvrs5 1.00000000E-08 tolvrs6 0.00000000E+00 tolvrs7 0.00000000E+00 tolvrs8 0.00000000E+00 tolvrs9 0.00000000E+00 tolvrs10 0.00000000E+00 tolvrs11 0.00000000E+00 tolvrs12 0.00000000E+00 tolwfr1 1.00000000E-14 tolwfr2 0.00000000E+00 tolwfr3 0.00000000E+00 tolwfr4 0.00000000E+00 tolwfr5 0.00000000E+00 tolwfr6 1.00000000E-14 tolwfr7 1.00000000E-14 tolwfr8 1.00000000E-14 tolwfr9 1.00000000E-14 tolwfr10 1.00000000E-14 tolwfr11 1.00000000E-14 tolwfr12 1.00000000E-14 tsmear 1.00000000E-03 Hartree typat 1 1 wtk1 0.01563 0.09375 0.04688 0.09375 0.03125 0.18750 0.09375 0.18750 0.01563 0.09375 0.04688 0.09375 wtk2 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 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0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 outvars : Printing only first 50 k-points. xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 6.1345584130E-16 1.7036451743E+00 2.3427500000E+00 xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.1592635347E-15 3.2194228071E+00 4.4271558978E+00 xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 3.3333333333E-01 6.6666666667E-01 5.0000000000E-01 znucl 22.00000 ================================================================================ 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. chkinp: Checking input parameters for consistency, jdtset= 8. chkinp: Checking input parameters for consistency, jdtset= 9. chkinp: Checking input parameters for consistency, jdtset= 10. chkinp: Checking input parameters for consistency, jdtset= 11. chkinp: Checking input parameters for consistency, jdtset= 12. ================================================================================ == DATASET 1 ================================================================== - nproc = 1 Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 5.5762039 0.0000000 0.0000000 G(1)= 0.1793335 0.1035382 0.0000000 R(2)= -2.7881019 4.8291342 0.0000000 G(2)= 0.0000000 0.2070765 0.0000000 R(3)= 0.0000000 0.0000000 8.8543118 G(3)= 0.0000000 0.0000000 0.1129393 Unit cell volume ucvol= 2.3843101E+02 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 10 10 16 ecut(hartree)= 4.000 => boxcut(ratio)= 2.00513 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is /home/buildbot/ABINIT/testf_gcc47/mverstra_7.7.1-public/tests/Psps_for_tests/PseudosTM_pwteter/22ti.pspnc - pspatm: opening atomic psp file /home/buildbot/ABINIT/testf_gcc47/mverstra_7.7.1-public/tests/Psps_for_tests/PseudosTM_pwteter/22ti.pspnc - Troullier-Martins psp for element Ti Thu Oct 27 17:33:40 EDT 1994 - 22.00000 4.00000 940714 znucl, zion, pspdat 1 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well 0 5.166 8.509 0 2.4203472 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 1 2.285 3.944 1 2.9934301 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 2 20.947 27.069 1 1.9326638 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 2.82741504495369 0.09256629068341 1.82586447305099 rchrg,fchrg,qchrg pspatm : epsatm= 66.67453488 --- l ekb(1:nproj) --> 1 0.915537 2 -8.015692 pspatm: atomic psp has been read and splines computed 1.06679256E+03 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- P newkpt: treating 10 bands with npw= 49 for ikpt= 1 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 2 by node 0 P newkpt: treating 10 bands with npw= 43 for ikpt= 3 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 4 by node 0 P newkpt: treating 10 bands with npw= 98 for ikpt= 5 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 6 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 7 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 8 by node 0 P newkpt: treating 10 bands with npw= 52 for ikpt= 9 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 10 by node 0 P newkpt: treating 10 bands with npw= 42 for ikpt= 11 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 12 by node 0 _setup2: Arith. and geom. avg. npw (full set) are 90.578 90.463 ================================================================================ iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -6.9145174839813 -6.915E+00 2.579E-03 6.400E+00 ETOT 2 -6.9231064807952 -8.589E-03 2.061E-07 3.844E-01 ETOT 3 -6.9237116255833 -6.051E-04 1.810E-05 2.516E-03 ETOT 4 -6.9237354104998 -2.378E-05 4.330E-07 1.939E-05 ETOT 5 -6.9237355197441 -1.092E-07 2.600E-09 5.150E-08 ETOT 6 -6.9237355200933 -3.492E-10 9.004E-12 5.829E-11 ETOT 7 -6.9237355200937 -3.988E-13 9.631E-15 7.294E-13 At SCF step 7 max residual= 9.63E-15 < tolwfr= 1.00E-14 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -3.56957477E-03 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.56957477E-03 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.12770137E-03 sigma(2 1)= 0.00000000E+00 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 1.3512E-13; max= 8.3319E-12 0.0000 0.0000 0.0000 1 8.33194E-12 kpt; spin; max resid(k); each band: 2.00E-15 2.73E-15 4.20E-15 1.81E-15 2.28E-15 3.52E-15 4.58E-15 3.10E-15 8.33E-12 7.61E-15 0.2500 0.0000 0.0000 1 9.38143E-15 kpt; spin; max resid(k); each band: 2.77E-15 1.59E-15 2.69E-15 2.08E-15 4.08E-15 7.98E-15 3.52E-16 2.99E-15 2.90E-15 9.38E-15 0.5000 0.0000 0.0000 1 9.63126E-15 kpt; spin; max resid(k); each band: 7.18E-15 1.69E-15 2.22E-15 9.63E-15 5.98E-16 1.39E-15 2.14E-15 6.25E-15 1.86E-15 5.15E-15 0.2500 0.2500 0.0000 1 8.35812E-15 kpt; spin; max resid(k); each band: 1.95E-15 8.36E-15 4.90E-16 1.09E-15 2.11E-15 8.44E-16 5.73E-15 1.63E-15 7.35E-15 8.24E-15 0.0000 0.0000 0.2500 1 7.37180E-12 kpt; spin; max resid(k); each band: 3.11E-15 4.22E-15 6.17E-15 4.25E-15 9.02E-15 9.02E-15 3.77E-15 3.69E-15 4.06E-15 7.37E-12 0.2500 0.0000 0.2500 1 7.39948E-15 kpt; spin; max resid(k); each band: 3.41E-15 3.65E-15 3.69E-15 3.56E-15 3.23E-15 4.52E-15 7.40E-15 7.26E-15 5.38E-15 7.24E-15 0.5000 0.0000 0.2500 1 9.06101E-15 kpt; spin; max resid(k); each band: 2.14E-15 6.36E-15 9.06E-15 8.11E-15 1.02E-15 5.20E-15 2.78E-16 2.27E-15 3.23E-15 3.70E-15 0.2500 0.2500 0.2500 1 8.64009E-15 kpt; spin; max resid(k); each band: 3.10E-15 4.21E-15 1.29E-15 1.39E-15 8.51E-15 5.45E-15 5.51E-15 3.55E-15 8.64E-15 7.94E-15 0.0000 0.0000 0.5000 1 9.04227E-15 kpt; spin; max resid(k); each band: 2.76E-15 2.76E-15 7.28E-15 7.28E-15 8.93E-15 8.88E-15 8.79E-15 9.04E-15 5.04E-15 4.99E-15 0.2500 0.0000 0.5000 1 5.05884E-15 kpt; spin; max resid(k); each band: 3.98E-15 3.98E-15 1.65E-15 1.65E-15 4.09E-15 4.09E-15 2.44E-15 2.54E-15 5.06E-15 5.06E-15 0.5000 0.0000 0.5000 1 7.37167E-15 kpt; spin; max resid(k); each band: 3.66E-15 3.66E-15 2.68E-15 2.68E-15 3.56E-15 3.56E-15 4.74E-16 6.91E-16 7.37E-15 7.37E-15 0.2500 0.2500 0.5000 1 5.76565E-15 kpt; spin; max resid(k); each band: 3.83E-15 3.83E-15 5.51E-15 5.51E-15 1.54E-15 1.54E-15 5.77E-15 5.77E-15 4.42E-15 4.42E-15 reduced coordinates (array xred) for 2 atoms 0.000000000000 0.000000000000 0.000000000000 0.333333333333 0.666666666667 0.500000000000 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 0.00000000000000 1.70364517432475 2.34275000000000 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= 5.576203872919 5.576203872919 8.854311795636 bohr = 2.950800000000 2.950800000000 4.685500000000 angstroms prteigrs : about to open file t90o_DS1_EIG Fermi (or HOMO) energy (hartree) = 0.00207 Average Vxc (hartree)= -0.41341 Eigenvalues (hartree) for nkpt= 12 k points: kpt# 1, nband= 10, wtk= 0.01563, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.48204 -0.23365 -0.21579 0.24748 0.24748 0.28863 0.29634 0.29634 0.40604 0.40978 occupation numbers for kpt# 1 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 2, nband= 10, wtk= 0.09375, kpt= 0.2500 0.0000 0.0000 (reduced coord) -0.42356 -0.19243 -0.16383 -0.01225 0.12870 0.16020 0.18388 0.30003 0.35598 0.40129 occupation numbers for kpt# 2 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 3, nband= 10, wtk= 0.04688, kpt= 0.5000 0.0000 0.0000 (reduced coord) -0.26459 -0.26234 -0.07635 -0.05181 -0.03711 0.00142 0.15717 0.24357 0.27174 0.38578 occupation numbers for kpt# 3 2.00000 2.00000 2.00000 2.00000 2.00000 1.64401 0.00000 0.00000 0.00000 0.00000 kpt# 4, nband= 10, wtk= 0.09375, kpt= 0.2500 0.2500 0.0000 (reduced coord) -0.31440 -0.13699 -0.12823 -0.10833 -0.00302 0.06828 0.07117 0.17275 0.24185 0.45724 occupation numbers for kpt# 4 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 5, nband= 10, wtk= 0.03125, kpt= 0.0000 0.0000 0.2500 (reduced coord) -0.46430 -0.33129 -0.09757 0.20180 0.25187 0.25187 0.28601 0.28601 0.36908 0.40982 occupation numbers for kpt# 5 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 6, nband= 10, wtk= 0.18750, kpt= 0.2500 0.0000 0.2500 (reduced coord) -0.40663 -0.27966 -0.06611 0.00740 0.07975 0.17749 0.19266 0.26192 0.29195 0.37128 occupation numbers for kpt# 6 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 7, nband= 10, wtk= 0.09375, kpt= 0.5000 0.0000 0.2500 (reduced coord) -0.24891 -0.24853 -0.13971 -0.12829 0.03915 0.08412 0.16546 0.22639 0.27550 0.30647 occupation numbers for kpt# 7 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 8, nband= 10, wtk= 0.18750, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.29891 -0.18623 -0.11580 -0.10061 0.00214 0.02412 0.09223 0.24936 0.30545 0.37980 occupation numbers for kpt# 8 2.00000 2.00000 2.00000 2.00000 0.92233 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 9, nband= 10, wtk= 0.01563, kpt= 0.0000 0.0000 0.5000 (reduced coord) -0.41270 -0.41270 0.04493 0.04493 0.26301 0.26301 0.26301 0.26301 0.39293 0.39293 occupation numbers for kpt# 9 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 10, nband= 10, wtk= 0.09375, kpt= 0.2500 0.0000 0.5000 (reduced coord) -0.35725 -0.35725 0.01606 0.01606 0.09117 0.09117 0.21974 0.21974 0.31333 0.31333 occupation numbers for kpt# 10 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 11, nband= 10, wtk= 0.04688, kpt= 0.5000 0.0000 0.5000 (reduced coord) -0.21407 -0.21407 -0.19362 -0.19362 0.11474 0.11474 0.18966 0.18966 0.28222 0.28222 occupation numbers for kpt# 11 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 12, nband= 10, wtk= 0.09375, kpt= 0.2500 0.2500 0.5000 (reduced coord) -0.25404 -0.25404 -0.08866 -0.08866 -0.02648 -0.02648 0.22576 0.22576 0.37638 0.37638 occupation numbers for kpt# 12 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000 Total charge density [el/Bohr^3] , Maximum= 4.5732E-02 at reduced coord. 0.0000 0.0000 0.6250 ,Next maximum= 4.5732E-02 at reduced coord. 0.0000 0.0000 0.3750 , Minimum= 5.6900E-04 at reduced coord. 0.0000 0.0000 0.0000 ,Next minimum= 1.1676E-03 at reduced coord. 0.3000 0.6000 0.5000 , Integrated= 8.0000E+00 -------------------------------------------------------------------------------- Components of total free energy (in Hartree) : Kinetic energy = 2.69459005805056E+00 Hartree energy = 6.19536595804331E-02 XC energy = -3.72669839680079E+00 Ewald energy = -9.38814284262552E+00 PspCore energy = 4.47421909672971E+00 Loc. psp. energy= -1.00221743279767E+00 NL psp energy= -3.73171057307355E-02 >>>>> Internal E= -6.92361296359401E+00 -kT*entropy = -1.22556499652149E-04 >>>>>>>>> Etotal= -6.92373552009366E+00 Other information on the energy : Total energy(eV)= -1.88404424982385E+02 ; Band energy (Ha)= -1.4908136812E+00 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -3.56957477E-03 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.56957477E-03 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.12770137E-03 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 1.1049E+02 GPa] - sigma(1 1)= -1.05020498E+02 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -1.05020498E+02 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -1.21441147E+02 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 2 ================================================================== - nproc = 1 mkfilename : getwfk/=0, take file _WFK from output of DATASET 1. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 5.5762039 0.0000000 0.0000000 G(1)= 0.1793335 0.1035382 0.0000000 R(2)= -2.7881019 4.8291342 0.0000000 G(2)= 0.0000000 0.2070765 0.0000000 R(3)= 0.0000000 0.0000000 8.8543118 G(3)= 0.0000000 0.0000000 0.1129393 Unit cell volume ucvol= 2.3843101E+02 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees setup1 : take into account q-point for computing boxcut. getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 10 10 16 ecut(hartree)= 4.000 => boxcut(ratio)= 2.00513 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t90o_DS1_WFK - newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 4 88 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 5 88 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 6 89 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 7 89 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 8 88 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 9 86 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 10 89 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 11 86 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 12 89 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 13 88 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 14 88 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 15 89 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 16 89 - newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 17 98 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 18 95 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 19 82 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 20 95 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 21 95 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 22 91 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 23 91 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 24 95 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 25 82 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 26 91 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 27 82 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 28 91 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 29 95 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 30 95 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 31 91 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 32 91 - newkpt: read input wf with ikpt,npw= 9 52, make ikpt,npw= 33 104 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 34 94 - newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 35 84 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 36 94 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 37 94 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 38 90 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 39 90 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 40 94 - newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 41 84 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 42 90 - newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 43 84 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 44 90 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 45 94 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 46 94 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 47 90 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 48 90 - newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 49 98 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 50 95 - newkpt : prtvol=0 or 1, do not print more k-points. ==> initialize data related to q vector <== The list of irreducible perturbations for this q vector is: 1) idir= 1 ipert= 1 2) idir= 3 ipert= 1 ================================================================================ -------------------------------------------------------------------------------- Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000 Perturbation : displacement of atom 1 along direction 1 Found 2 symmetries that leave the perturbation invariant. symkpt : the number of k-points, thanks to the symmetries, is reduced to 30 . -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t90o_DS1_WFK - newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 4 88 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 5 89 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 6 89 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 7 88 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 8 86 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 9 89 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 10 86 - newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 11 98 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 12 95 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 13 82 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 14 95 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 15 91 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 16 91 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 17 95 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 18 82 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 19 91 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 20 82 - newkpt: read input wf with ikpt,npw= 9 52, make ikpt,npw= 21 104 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 22 94 - newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 23 84 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 24 94 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 25 90 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 26 90 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 27 94 - newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 28 84 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 29 90 - newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 30 84 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t90o_DS1_WFK - newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 4 88 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 5 89 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 6 89 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 7 88 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 8 86 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 9 89 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 10 86 - newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 11 98 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 12 95 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 13 82 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 14 95 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 15 91 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 16 91 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 17 95 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 18 82 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 19 91 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 20 82 - newkpt: read input wf with ikpt,npw= 9 52, make ikpt,npw= 21 104 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 22 94 - newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 23 84 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 24 94 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 25 90 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 26 90 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 27 94 - newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 28 84 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 29 90 - newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 30 84 dfpt_looppert : total number of electrons, from k and k+q fully or partially occupied states are 8.000000E+00 and 8.000000E+00. Initialisation of the first-order wave-functions : ireadwf= 0 P newkpt: treating 10 bands with npw= 97 for ikpt= 1 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 2 by node 0 P newkpt: treating 10 bands with npw= 86 for ikpt= 3 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 4 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 5 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 6 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 7 by node 0 P newkpt: treating 10 bands with npw= 86 for ikpt= 8 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 9 by node 0 P newkpt: treating 10 bands with npw= 86 for ikpt= 10 by node 0 P newkpt: treating 10 bands with npw= 98 for ikpt= 11 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 12 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 13 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 14 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 15 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 16 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 17 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 18 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 19 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 20 by node 0 P newkpt: treating 10 bands with npw= 104 for ikpt= 21 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 22 by node 0 P newkpt: treating 10 bands with npw= 84 for ikpt= 23 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 24 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 25 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 26 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 27 by node 0 P newkpt: treating 10 bands with npw= 84 for ikpt= 28 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 29 by node 0 P newkpt: treating 10 bands with npw= 84 for ikpt= 30 by node 0 iter 2DEtotal(Ha) deltaE(Ha) residm vres2 -ETOT 1 2.1815301692724 -1.317E+01 4.653E-02 5.318E+01 ETOT 2 1.5823306874548 -5.992E-01 3.744E-04 5.215E+00 ETOT 3 1.4971312724173 -8.520E-02 2.661E-05 1.392E-01 ETOT 4 1.4951636236585 -1.968E-03 4.728E-07 1.894E-05 ETOT 5 1.4951634030553 -2.206E-07 6.133E-10 1.130E-07 ETOT 6 1.4951634017443 -1.311E-09 2.145E-12 1.647E-10 At SCF step 6 vres2 = 1.65E-10 < tolvrs= 1.00E-08 =>converged. ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= -2.0000E-02; max= 2.1449E-12 0.0000 0.0000 0.0000 1 2.14491E-12 kpt; spin; max resid(k); each band: 1.27E-13 1.29E-14 4.58E-13 4.82E-14 1.52E-13 3.11E-14 4.61E-14 2.14E-12 -1.00E-01-1.00E-01 0.2500 0.0000 0.0000 1 3.56676E-13 kpt; spin; max resid(k); each band: 3.34E-14 1.10E-13 8.87E-14 8.76E-14 3.57E-13 2.00E-13 1.56E-13 1.03E-13 -1.00E-01-1.00E-01 0.5000 0.0000 0.0000 1 3.52878E-13 kpt; spin; max resid(k); each band: 7.71E-14 3.42E-14 8.76E-14 1.05E-13 3.53E-13 1.87E-13 1.87E-13 8.55E-14 -1.00E-01-1.00E-01 0.0000 0.2500 0.0000 1 1.36417E-13 kpt; spin; max resid(k); each band: 1.36E-13 8.92E-14 1.31E-13 1.15E-13 6.03E-14 6.60E-14 4.90E-14 3.52E-14 -1.00E-01-1.00E-01 0.2500 0.2500 0.0000 1 3.93389E-13 kpt; spin; max resid(k); each band: 3.29E-14 7.86E-14 2.62E-13 6.62E-14 3.93E-13 8.62E-14 6.74E-14 1.54E-13 -1.00E-01-1.00E-01 0.5000 0.2500 0.0000 1 2.80681E-13 kpt; spin; max resid(k); each band: 2.49E-13 7.97E-14 2.81E-13 6.09E-14 6.91E-14 1.37E-13 3.92E-14 1.87E-13 -1.00E-01-1.00E-01 -0.2500 0.2500 0.0000 1 3.52735E-13 kpt; spin; max resid(k); each band: 3.35E-14 1.35E-13 8.87E-14 8.74E-14 3.53E-13 2.15E-13 1.55E-13 9.56E-14 -1.00E-01-1.00E-01 0.0000 0.5000 0.0000 1 5.04525E-13 kpt; spin; max resid(k); each band: 1.11E-13 1.71E-13 2.29E-14 2.13E-15 3.02E-13 1.83E-13 5.05E-13 5.60E-15 -1.00E-01-1.00E-01 0.2500 0.5000 0.0000 1 3.91329E-13 kpt; spin; max resid(k); each band: 3.30E-14 7.85E-14 2.63E-13 7.76E-14 3.91E-13 8.59E-14 6.84E-14 1.53E-13 -1.00E-01-1.00E-01 0.5000 0.5000 0.0000 1 3.58169E-13 kpt; spin; max resid(k); each band: 7.74E-14 3.43E-14 1.36E-13 1.05E-13 3.58E-13 1.85E-13 1.88E-13 8.67E-14 -1.00E-01-1.00E-01 0.0000 0.0000 0.2500 1 2.01311E-12 kpt; spin; max resid(k); each band: 3.01E-13 2.68E-13 1.12E-14 2.01E-12 5.39E-13 9.72E-13 2.80E-13 2.74E-13 -1.00E-01-1.00E-01 0.2500 0.0000 0.2500 1 4.25251E-13 kpt; spin; max resid(k); each band: 1.39E-13 3.96E-13 9.73E-14 6.76E-14 1.08E-13 3.20E-13 5.47E-14 4.25E-13 -1.00E-01-1.00E-01 0.5000 0.0000 0.2500 1 2.36571E-13 kpt; spin; max resid(k); each band: 3.52E-14 2.33E-13 4.29E-14 2.37E-13 8.66E-14 7.16E-14 2.11E-14 1.30E-13 -1.00E-01-1.00E-01 0.0000 0.2500 0.2500 1 3.54958E-13 kpt; spin; max resid(k); each band: 1.21E-13 7.55E-14 1.51E-13 1.45E-13 7.36E-14 7.09E-14 1.52E-13 3.55E-13 -1.00E-01-1.00E-01 0.2500 0.2500 0.2500 1 3.21579E-13 kpt; spin; max resid(k); each band: 4.97E-14 7.65E-14 5.44E-14 6.44E-14 3.86E-14 7.90E-14 3.22E-13 2.00E-13 -1.00E-01-1.00E-01 0.5000 0.2500 0.2500 1 4.80755E-13 kpt; spin; max resid(k); each band: 4.74E-14 1.04E-13 1.81E-13 1.09E-13 7.60E-14 8.37E-14 1.22E-13 4.81E-13 -1.00E-01-1.00E-01 -0.2500 0.2500 0.2500 1 4.24398E-13 kpt; spin; max resid(k); each band: 1.39E-13 3.96E-13 9.77E-14 6.89E-14 1.08E-13 3.22E-13 5.43E-14 4.24E-13 -1.00E-01-1.00E-01 0.0000 0.5000 0.2500 1 3.80929E-13 kpt; spin; max resid(k); each band: 1.31E-13 6.79E-14 1.41E-13 2.53E-13 3.81E-13 9.45E-14 9.36E-14 3.75E-13 -1.00E-01-1.00E-01 0.2500 0.5000 0.2500 1 3.21154E-13 kpt; spin; max resid(k); each band: 4.99E-14 7.63E-14 5.46E-14 6.39E-14 3.87E-14 7.82E-14 3.21E-13 2.01E-13 -1.00E-01-1.00E-01 0.5000 0.5000 0.2500 1 2.39944E-13 kpt; spin; max resid(k); each band: 3.51E-14 2.40E-13 4.28E-14 2.39E-13 8.78E-14 7.06E-14 2.18E-14 1.31E-13 -1.00E-01-1.00E-01 0.0000 0.0000 0.5000 1 7.11285E-13 kpt; spin; max resid(k); each band: 9.95E-14 7.66E-14 1.01E-14 3.76E-13 3.71E-13 8.75E-14 5.75E-13 7.11E-13 -1.00E-01-1.00E-01 0.2500 0.0000 0.5000 1 8.36814E-13 kpt; spin; max resid(k); each band: 3.51E-13 1.69E-13 3.96E-13 2.16E-13 1.31E-13 2.37E-14 5.72E-13 8.37E-13 -1.00E-01-1.00E-01 0.5000 0.0000 0.5000 1 6.32415E-13 kpt; spin; max resid(k); each band: 6.32E-13 8.99E-14 2.54E-14 1.74E-14 1.74E-14 1.97E-14 5.21E-13 3.22E-14 -1.00E-01-1.00E-01 0.0000 0.2500 0.5000 1 3.05522E-13 kpt; spin; max resid(k); each band: 5.74E-14 1.10E-13 1.98E-13 9.38E-14 3.34E-14 3.06E-13 1.10E-13 1.64E-13 -1.00E-01-1.00E-01 0.2500 0.2500 0.5000 1 5.15877E-13 kpt; spin; max resid(k); each band: 8.49E-14 1.13E-13 8.40E-14 1.49E-13 6.12E-14 9.25E-14 5.16E-13 1.61E-13 -1.00E-01-1.00E-01 0.5000 0.2500 0.5000 1 1.96175E-13 kpt; spin; max resid(k); each band: 5.90E-14 3.35E-14 1.41E-13 6.93E-14 1.51E-13 1.96E-13 6.65E-14 1.42E-13 -1.00E-01-1.00E-01 -0.2500 0.2500 0.5000 1 8.36920E-13 kpt; spin; max resid(k); each band: 3.59E-13 1.71E-13 3.93E-13 2.15E-13 1.33E-13 2.24E-14 5.74E-13 8.37E-13 -1.00E-01-1.00E-01 0.0000 0.5000 0.5000 1 4.63146E-13 kpt; spin; max resid(k); each band: 1.12E-13 4.63E-13 9.05E-14 2.45E-14 5.25E-14 3.84E-13 8.40E-14 1.66E-13 -1.00E-01-1.00E-01 0.2500 0.5000 0.5000 1 4.93911E-13 kpt; spin; max resid(k); each band: 1.12E-13 8.50E-14 1.52E-13 8.43E-14 9.44E-14 6.04E-14 1.65E-13 4.94E-13 -1.00E-01-1.00E-01 0.5000 0.5000 0.5000 1 6.29071E-13 kpt; spin; max resid(k); each band: 9.59E-14 6.29E-13 1.76E-14 3.17E-14 2.02E-14 1.65E-14 3.40E-14 5.24E-13 -1.00E-01-1.00E-01 Thirteen components of 2nd-order total energy (hartree) are 1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions kin0= 1.02658520E+01 eigvalue= 1.04693430E+00 local= -3.17726318E-01 4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs loc psp = -2.23619808E+01 Hartree= 1.45979922E+00 xc= -6.43925752E-01 note that "loc psp" includes a xc core correction that could be resolved 7,8,9: eventually, occupation + non-local contributions edocc= 2.04936983E+00 enl0= -1.17517118E-03 enl1= -5.35627502E+00 1-9 gives the relaxation energy (to be shifted if some occ is /=2.0) erelax= -1.38591278E+01 10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald fr.local= 1.24380029E+01 fr.nonlo= 2.61816135E+00 Ewald= 1.36412004E+00 13,14 Frozen wf xc core corrections (1) and (2) frxc 1 = -1.97324712E+00 frxc 2 = 9.07253996E-01 Resulting in : 2DEtotal= 0.1495163402E+01 Ha. Also 2DEtotal= 0.406854652583E+02 eV (2DErelax= -1.3859127770E+01 Ha. 2DEnonrelax= 1.5354291172E+01 Ha) ( non-var. 2DEtotal : 1.4951632407E+00 Ha) -------------------------------------------------------------------------------- Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000 Perturbation : displacement of atom 1 along direction 2 Found 2 symmetries that leave the perturbation invariant. symkpt : the number of k-points, thanks to the symmetries, is reduced to 30 . -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t90o_DS1_WFK - newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 4 88 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 5 89 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 6 89 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 7 88 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 8 86 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 9 89 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 10 86 - newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 11 98 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 12 95 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 13 82 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 14 95 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 15 91 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 16 91 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 17 95 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 18 82 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 19 91 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 20 82 - newkpt: read input wf with ikpt,npw= 9 52, make ikpt,npw= 21 104 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 22 94 - newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 23 84 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 24 94 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 25 90 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 26 90 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 27 94 - newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 28 84 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 29 90 - newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 30 84 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t90o_DS1_WFK - newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 4 88 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 5 89 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 6 89 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 7 88 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 8 86 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 9 89 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 10 86 - newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 11 98 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 12 95 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 13 82 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 14 95 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 15 91 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 16 91 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 17 95 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 18 82 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 19 91 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 20 82 - newkpt: read input wf with ikpt,npw= 9 52, make ikpt,npw= 21 104 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 22 94 - newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 23 84 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 24 94 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 25 90 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 26 90 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 27 94 - newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 28 84 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 29 90 - newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 30 84 dfpt_looppert : total number of electrons, from k and k+q fully or partially occupied states are 8.000000E+00 and 8.000000E+00. Initialisation of the first-order wave-functions : ireadwf= 0 P newkpt: treating 10 bands with npw= 97 for ikpt= 1 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 2 by node 0 P newkpt: treating 10 bands with npw= 86 for ikpt= 3 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 4 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 5 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 6 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 7 by node 0 P newkpt: treating 10 bands with npw= 86 for ikpt= 8 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 9 by node 0 P newkpt: treating 10 bands with npw= 86 for ikpt= 10 by node 0 P newkpt: treating 10 bands with npw= 98 for ikpt= 11 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 12 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 13 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 14 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 15 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 16 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 17 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 18 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 19 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 20 by node 0 P newkpt: treating 10 bands with npw= 104 for ikpt= 21 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 22 by node 0 P newkpt: treating 10 bands with npw= 84 for ikpt= 23 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 24 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 25 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 26 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 27 by node 0 P newkpt: treating 10 bands with npw= 84 for ikpt= 28 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 29 by node 0 P newkpt: treating 10 bands with npw= 84 for ikpt= 30 by node 0 iter 2DEtotal(Ha) deltaE(Ha) residm vres2 -ETOT 1 2.1815302237404 -1.317E+01 5.803E-02 5.318E+01 ETOT 2 1.5823306921970 -5.992E-01 3.693E-04 5.215E+00 ETOT 3 1.4971312760055 -8.520E-02 2.661E-05 1.392E-01 ETOT 4 1.4951636284025 -1.968E-03 4.795E-07 1.894E-05 ETOT 5 1.4951634074616 -2.209E-07 7.477E-10 1.128E-07 ETOT 6 1.4951634061546 -1.307E-09 9.782E-13 1.642E-10 At SCF step 6 vres2 = 1.64E-10 < tolvrs= 1.00E-08 =>converged. ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= -2.0000E-02; max= 9.7820E-13 0.0000 0.0000 0.0000 1 9.78205E-13 kpt; spin; max resid(k); each band: 4.42E-14 1.28E-14 4.00E-13 2.20E-13 1.71E-13 3.07E-14 9.78E-13 1.96E-13 -1.00E-01-1.00E-01 0.2500 0.0000 0.0000 1 1.31649E-13 kpt; spin; max resid(k); each band: 1.21E-13 9.12E-14 1.32E-13 1.20E-13 5.99E-14 6.68E-14 4.91E-14 3.54E-14 -1.00E-01-1.00E-01 0.5000 0.0000 0.0000 1 5.04999E-13 kpt; spin; max resid(k); each band: 1.12E-13 1.70E-13 2.46E-14 2.13E-15 3.02E-13 1.69E-13 5.05E-13 5.44E-15 -1.00E-01-1.00E-01 0.0000 0.2500 0.0000 1 3.53541E-13 kpt; spin; max resid(k); each band: 3.33E-14 1.33E-13 8.86E-14 8.71E-14 3.54E-13 2.17E-13 1.56E-13 9.67E-14 -1.00E-01-1.00E-01 0.2500 0.2500 0.0000 1 3.91967E-13 kpt; spin; max resid(k); each band: 3.29E-14 7.87E-14 2.61E-13 7.33E-14 3.92E-13 8.59E-14 6.79E-14 1.53E-13 -1.00E-01-1.00E-01 0.5000 0.2500 0.0000 1 3.91899E-13 kpt; spin; max resid(k); each band: 3.28E-14 7.84E-14 2.63E-13 6.65E-14 3.92E-13 8.53E-14 6.74E-14 1.53E-13 -1.00E-01-1.00E-01 -0.2500 0.2500 0.0000 1 3.56242E-13 kpt; spin; max resid(k); each band: 3.35E-14 1.10E-13 8.86E-14 8.79E-14 3.56E-13 1.98E-13 1.56E-13 1.05E-13 -1.00E-01-1.00E-01 0.0000 0.5000 0.0000 1 3.53731E-13 kpt; spin; max resid(k); each band: 7.67E-14 3.44E-14 1.36E-13 1.06E-13 3.54E-13 1.85E-13 1.87E-13 8.48E-14 -1.00E-01-1.00E-01 0.2500 0.5000 0.0000 1 2.80477E-13 kpt; spin; max resid(k); each band: 2.49E-13 7.96E-14 2.80E-13 8.32E-14 6.90E-14 1.37E-13 3.90E-14 1.86E-13 -1.00E-01-1.00E-01 0.5000 0.5000 0.0000 1 3.57445E-13 kpt; spin; max resid(k); each band: 7.78E-14 3.41E-14 1.37E-13 1.05E-13 3.57E-13 1.87E-13 1.88E-13 8.68E-14 -1.00E-01-1.00E-01 0.0000 0.0000 0.2500 1 9.06557E-13 kpt; spin; max resid(k); each band: 2.90E-13 4.60E-13 1.04E-14 5.62E-13 9.07E-13 7.21E-13 5.38E-13 4.19E-13 -1.00E-01-1.00E-01 0.2500 0.0000 0.2500 1 3.54633E-13 kpt; spin; max resid(k); each band: 1.25E-13 7.84E-14 1.51E-13 1.30E-13 6.30E-14 6.02E-14 1.52E-13 3.55E-13 -1.00E-01-1.00E-01 0.5000 0.0000 0.2500 1 3.83577E-13 kpt; spin; max resid(k); each band: 1.31E-13 2.68E-13 1.67E-13 4.87E-14 3.84E-13 1.04E-13 9.36E-14 3.74E-13 -1.00E-01-1.00E-01 0.0000 0.2500 0.2500 1 4.26558E-13 kpt; spin; max resid(k); each band: 1.38E-13 3.95E-13 9.71E-14 6.73E-14 1.08E-13 3.20E-13 5.50E-14 4.27E-13 -1.00E-01-1.00E-01 0.2500 0.2500 0.2500 1 3.19929E-13 kpt; spin; max resid(k); each band: 4.96E-14 7.63E-14 5.43E-14 6.46E-14 3.86E-14 7.90E-14 3.20E-13 2.01E-13 -1.00E-01-1.00E-01 0.5000 0.2500 0.2500 1 3.22191E-13 kpt; spin; max resid(k); each band: 4.97E-14 7.63E-14 5.47E-14 6.36E-14 3.84E-14 7.81E-14 3.22E-13 2.00E-13 -1.00E-01-1.00E-01 -0.2500 0.2500 0.2500 1 4.23182E-13 kpt; spin; max resid(k); each band: 1.40E-13 3.95E-13 9.76E-14 6.90E-14 1.08E-13 3.22E-13 5.38E-14 4.23E-13 -1.00E-01-1.00E-01 0.0000 0.5000 0.2500 1 2.36327E-13 kpt; spin; max resid(k); each band: 3.53E-14 2.30E-13 4.27E-14 2.36E-13 8.65E-14 7.09E-14 2.13E-14 1.30E-13 -1.00E-01-1.00E-01 0.2500 0.5000 0.2500 1 4.80513E-13 kpt; spin; max resid(k); each band: 4.74E-14 1.04E-13 1.80E-13 1.08E-13 7.58E-14 8.35E-14 1.22E-13 4.81E-13 -1.00E-01-1.00E-01 0.5000 0.5000 0.2500 1 2.41389E-13 kpt; spin; max resid(k); each band: 3.50E-14 2.41E-13 4.28E-14 2.38E-13 8.79E-14 7.11E-14 2.16E-14 1.31E-13 -1.00E-01-1.00E-01 0.0000 0.0000 0.5000 1 8.54977E-13 kpt; spin; max resid(k); each band: 1.16E-13 5.69E-14 8.64E-14 4.14E-13 5.45E-14 5.04E-13 6.16E-13 8.55E-13 -1.00E-01-1.00E-01 0.2500 0.0000 0.5000 1 3.12372E-13 kpt; spin; max resid(k); each band: 1.14E-13 5.66E-14 9.41E-14 1.80E-13 3.12E-13 3.34E-14 1.64E-13 1.10E-13 -1.00E-01-1.00E-01 0.5000 0.0000 0.5000 1 4.71085E-13 kpt; spin; max resid(k); each band: 4.71E-13 1.14E-13 2.39E-14 8.80E-14 3.83E-13 6.06E-14 1.66E-13 8.40E-14 -1.00E-01-1.00E-01 0.0000 0.2500 0.5000 1 8.39951E-13 kpt; spin; max resid(k); each band: 1.69E-13 3.53E-13 2.16E-13 3.95E-13 2.37E-14 1.31E-13 8.40E-13 5.75E-13 -1.00E-01-1.00E-01 0.2500 0.2500 0.5000 1 5.12391E-13 kpt; spin; max resid(k); each band: 8.47E-14 1.13E-13 8.41E-14 1.50E-13 6.13E-14 9.19E-14 5.12E-13 1.61E-13 -1.00E-01-1.00E-01 0.5000 0.2500 0.5000 1 4.97145E-13 kpt; spin; max resid(k); each band: 8.51E-14 1.12E-13 8.39E-14 1.50E-13 6.01E-14 9.46E-14 4.97E-13 1.63E-13 -1.00E-01-1.00E-01 -0.2500 0.2500 0.5000 1 8.32828E-13 kpt; spin; max resid(k); each band: 3.56E-13 1.71E-13 3.93E-13 2.15E-13 1.33E-13 2.23E-14 5.70E-13 8.33E-13 -1.00E-01-1.00E-01 0.0000 0.5000 0.5000 1 6.27696E-13 kpt; spin; max resid(k); each band: 9.28E-14 6.28E-13 1.75E-14 2.61E-14 1.90E-14 1.75E-14 3.23E-14 5.24E-13 -1.00E-01-1.00E-01 0.2500 0.5000 0.5000 1 1.95908E-13 kpt; spin; max resid(k); each band: 3.35E-14 5.89E-14 6.91E-14 1.40E-13 1.96E-13 1.50E-13 1.41E-13 6.66E-14 -1.00E-01-1.00E-01 0.5000 0.5000 0.5000 1 6.29041E-13 kpt; spin; max resid(k); each band: 9.32E-14 6.29E-13 1.75E-14 3.08E-14 2.10E-14 1.64E-14 3.38E-14 5.22E-13 -1.00E-01-1.00E-01 Thirteen components of 2nd-order total energy (hartree) are 1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions kin0= 1.02658706E+01 eigvalue= 1.04694026E+00 local= -3.17746252E-01 4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs loc psp = -2.23619809E+01 Hartree= 1.45979924E+00 xc= -6.43925757E-01 note that "loc psp" includes a xc core correction that could be resolved 7,8,9: eventually, occupation + non-local contributions edocc= 2.04935344E+00 enl0= -1.16340153E-03 enl1= -5.35627501E+00 1-9 gives the relaxation energy (to be shifted if some occ is /=2.0) erelax= -1.38591278E+01 10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald fr.local= 1.24380029E+01 fr.nonlo= 2.61816135E+00 Ewald= 1.36412004E+00 13,14 Frozen wf xc core corrections (1) and (2) frxc 1 = -1.97324712E+00 frxc 2 = 9.07253996E-01 Resulting in : 2DEtotal= 0.1495163406E+01 Ha. Also 2DEtotal= 0.406854653783E+02 eV (2DErelax= -1.3859127766E+01 Ha. 2DEnonrelax= 1.5354291172E+01 Ha) ( non-var. 2DEtotal : 1.4951632365E+00 Ha) -------------------------------------------------------------------------------- Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000 Perturbation : displacement of atom 1 along direction 3 Found 6 symmetries that leave the perturbation invariant. symkpt : the number of k-points, thanks to the symmetries, is reduced to 13 . -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t90o_DS1_WFK - newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 4 89 - newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 5 98 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 6 95 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 7 82 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 8 95 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 9 91 - newkpt: read input wf with ikpt,npw= 9 52, make ikpt,npw= 10 104 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 11 94 - newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 12 84 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 13 90 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t90o_DS1_WFK - newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 4 89 - newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 5 98 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 6 95 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 7 82 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 8 95 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 9 91 - newkpt: read input wf with ikpt,npw= 9 52, make ikpt,npw= 10 104 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 11 94 - newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 12 84 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 13 90 dfpt_looppert : total number of electrons, from k and k+q fully or partially occupied states are 8.000000E+00 and 8.000000E+00. Initialisation of the first-order wave-functions : ireadwf= 0 P newkpt: treating 10 bands with npw= 97 for ikpt= 1 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 2 by node 0 P newkpt: treating 10 bands with npw= 86 for ikpt= 3 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 4 by node 0 P newkpt: treating 10 bands with npw= 98 for ikpt= 5 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 6 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 7 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 8 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 9 by node 0 P newkpt: treating 10 bands with npw= 104 for ikpt= 10 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 11 by node 0 P newkpt: treating 10 bands with npw= 84 for ikpt= 12 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 13 by node 0 iter 2DEtotal(Ha) deltaE(Ha) residm vres2 -ETOT 1 195.75491160950 9.974E+01 2.091E-01 3.620E+04 ETOT 2 34.295098461494 -1.615E+02 1.545E-01 1.669E+03 ETOT 3 26.414866405938 -7.880E+00 4.899E-03 1.937E-01 ETOT 4 26.413422001554 -1.444E-03 1.387E-06 8.213E-05 ETOT 5 26.413421213035 -7.885E-07 2.258E-09 5.592E-07 ETOT 6 26.413421209289 -3.746E-09 6.347E-12 1.020E-08 ETOT 7 26.413421209237 -5.254E-11 2.675E-14 1.512E-11 At SCF step 7 vres2 = 1.51E-11 < tolvrs= 1.00E-08 =>converged. ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= -2.0000E-02; max= 2.6750E-14 0.0000 0.0000 0.0000 1 1.78828E-14 kpt; spin; max resid(k); each band: 4.26E-15 2.14E-15 7.27E-16 9.64E-15 8.32E-15 1.79E-14 4.80E-15 3.49E-15 -1.00E-01-1.00E-01 0.2500 0.0000 0.0000 1 6.86490E-15 kpt; spin; max resid(k); each band: 6.22E-16 1.33E-15 2.07E-15 1.80E-15 6.11E-15 6.86E-15 9.98E-17 2.17E-15 -1.00E-01-1.00E-01 0.5000 0.0000 0.0000 1 6.34446E-15 kpt; spin; max resid(k); each band: 6.34E-15 9.45E-16 8.07E-16 2.22E-15 1.42E-15 1.96E-15 7.31E-17 5.28E-15 -1.00E-01-1.00E-01 0.2500 0.2500 0.0000 1 9.10646E-15 kpt; spin; max resid(k); each band: 5.77E-15 8.28E-15 1.51E-15 1.21E-15 1.00E-15 1.41E-15 1.27E-15 9.11E-15 -1.00E-01-1.00E-01 0.0000 0.0000 0.2500 1 1.17947E-14 kpt; spin; max resid(k); each band: 3.09E-15 5.62E-16 5.64E-15 2.77E-15 5.28E-15 1.18E-14 3.27E-15 3.00E-15 -1.00E-01-1.00E-01 0.2500 0.0000 0.2500 1 1.08982E-14 kpt; spin; max resid(k); each band: 9.03E-15 8.03E-16 6.35E-15 5.21E-15 1.27E-15 4.40E-15 8.25E-15 1.09E-14 -1.00E-01-1.00E-01 0.5000 0.0000 0.2500 1 8.35434E-15 kpt; spin; max resid(k); each band: 7.24E-16 4.52E-15 5.57E-15 6.66E-15 8.35E-15 1.53E-15 6.34E-15 3.38E-15 -1.00E-01-1.00E-01 -0.2500 0.0000 0.2500 1 9.58693E-15 kpt; spin; max resid(k); each band: 8.51E-15 8.01E-16 6.38E-15 1.14E-15 1.32E-15 4.31E-15 8.51E-15 9.59E-15 -1.00E-01-1.00E-01 0.2500 0.2500 0.2500 1 3.10076E-15 kpt; spin; max resid(k); each band: 2.86E-15 6.27E-16 1.51E-15 2.10E-15 2.23E-15 3.10E-15 2.19E-15 2.85E-15 -1.00E-01-1.00E-01 0.0000 0.0000 0.5000 1 2.67501E-14 kpt; spin; max resid(k); each band: 1.40E-15 9.29E-16 2.91E-16 2.29E-15 2.68E-14 2.42E-14 5.65E-15 9.60E-15 -1.00E-01-1.00E-01 0.2500 0.0000 0.5000 1 1.04129E-14 kpt; spin; max resid(k); each band: 9.37E-16 3.82E-15 1.71E-15 2.17E-15 1.90E-15 1.04E-14 7.93E-15 3.07E-15 -1.00E-01-1.00E-01 0.5000 0.0000 0.5000 1 9.51258E-15 kpt; spin; max resid(k); each band: 2.33E-15 9.90E-16 2.29E-15 9.51E-15 4.68E-16 7.55E-15 3.02E-15 5.67E-15 -1.00E-01-1.00E-01 0.2500 0.2500 0.5000 1 1.97692E-14 kpt; spin; max resid(k); each band: 1.13E-15 3.92E-15 1.26E-15 1.33E-15 1.32E-15 1.98E-14 5.09E-15 9.58E-16 -1.00E-01-1.00E-01 Thirteen components of 2nd-order total energy (hartree) are 1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions kin0= 3.48025533E+01 eigvalue= 3.46188557E+00 local= -2.66331489E+00 4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs loc psp = -1.22027500E+02 Hartree= 2.86490619E+01 xc= -4.83182214E+00 note that "loc psp" includes a xc core correction that could be resolved 7,8,9: eventually, occupation + non-local contributions edocc= 1.02297437E+01 enl0= -4.18617048E-02 enl1= -1.71849939E+01 1-9 gives the relaxation energy (to be shifted if some occ is /=2.0) erelax= -6.96062479E+01 10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald fr.local= 3.29837567E+01 fr.nonlo= 6.80566547E+00 Ewald= 5.92326231E+01 13,14 Frozen wf xc core corrections (1) and (2) frxc 1 = -5.13397463E+00 frxc 2 = 2.13159845E+00 Resulting in : 2DEtotal= 0.2641342121E+02 Ha. Also 2DEtotal= 0.718745743580E+03 eV (2DErelax= -6.9606247926E+01 Ha. 2DEnonrelax= 9.6019669135E+01 Ha) ( non-var. 2DEtotal : 2.6413422320E+01 Ha) -------------------------------------------------------------------------------- Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000 Perturbation : displacement of atom 2 along direction 1 Found 2 symmetries that leave the perturbation invariant. symkpt : the number of k-points, thanks to the symmetries, is reduced to 30 . -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t90o_DS1_WFK - newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 4 88 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 5 89 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 6 89 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 7 88 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 8 86 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 9 89 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 10 86 - newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 11 98 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 12 95 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 13 82 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 14 95 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 15 91 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 16 91 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 17 95 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 18 82 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 19 91 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 20 82 - newkpt: read input wf with ikpt,npw= 9 52, make ikpt,npw= 21 104 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 22 94 - newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 23 84 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 24 94 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 25 90 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 26 90 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 27 94 - newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 28 84 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 29 90 - newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 30 84 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t90o_DS1_WFK - newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 4 88 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 5 89 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 6 89 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 7 88 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 8 86 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 9 89 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 10 86 - newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 11 98 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 12 95 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 13 82 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 14 95 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 15 91 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 16 91 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 17 95 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 18 82 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 19 91 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 20 82 - newkpt: read input wf with ikpt,npw= 9 52, make ikpt,npw= 21 104 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 22 94 - newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 23 84 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 24 94 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 25 90 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 26 90 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 27 94 - newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 28 84 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 29 90 - newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 30 84 dfpt_looppert : total number of electrons, from k and k+q fully or partially occupied states are 8.000000E+00 and 8.000000E+00. Initialisation of the first-order wave-functions : ireadwf= 0 P newkpt: treating 10 bands with npw= 97 for ikpt= 1 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 2 by node 0 P newkpt: treating 10 bands with npw= 86 for ikpt= 3 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 4 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 5 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 6 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 7 by node 0 P newkpt: treating 10 bands with npw= 86 for ikpt= 8 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 9 by node 0 P newkpt: treating 10 bands with npw= 86 for ikpt= 10 by node 0 P newkpt: treating 10 bands with npw= 98 for ikpt= 11 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 12 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 13 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 14 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 15 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 16 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 17 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 18 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 19 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 20 by node 0 P newkpt: treating 10 bands with npw= 104 for ikpt= 21 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 22 by node 0 P newkpt: treating 10 bands with npw= 84 for ikpt= 23 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 24 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 25 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 26 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 27 by node 0 P newkpt: treating 10 bands with npw= 84 for ikpt= 28 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 29 by node 0 P newkpt: treating 10 bands with npw= 84 for ikpt= 30 by node 0 iter 2DEtotal(Ha) deltaE(Ha) residm vres2 -ETOT 1 2.1815303967441 -1.317E+01 4.653E-02 5.318E+01 ETOT 2 1.5823308708195 -5.992E-01 3.744E-04 5.215E+00 ETOT 3 1.4971314503983 -8.520E-02 2.661E-05 1.392E-01 ETOT 4 1.4951638049059 -1.968E-03 4.728E-07 1.894E-05 ETOT 5 1.4951635832395 -2.217E-07 6.134E-10 1.126E-07 ETOT 6 1.4951635819352 -1.304E-09 2.149E-12 1.643E-10 At SCF step 6 vres2 = 1.64E-10 < tolvrs= 1.00E-08 =>converged. ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= -2.0000E-02; max= 2.1487E-12 0.0000 0.0000 0.0000 1 2.14866E-12 kpt; spin; max resid(k); each band: 2.70E-14 1.53E-14 3.94E-13 4.91E-14 1.51E-13 3.13E-14 4.62E-14 2.15E-12 -1.00E-01-1.00E-01 0.2500 0.0000 0.0000 1 3.60365E-13 kpt; spin; max resid(k); each band: 3.32E-14 1.33E-13 8.86E-14 8.80E-14 3.60E-13 2.21E-13 1.56E-13 9.66E-14 -1.00E-01-1.00E-01 0.5000 0.0000 0.0000 1 3.52969E-13 kpt; spin; max resid(k); each band: 7.69E-14 3.45E-14 1.38E-13 1.06E-13 3.53E-13 1.89E-13 1.86E-13 8.46E-14 -1.00E-01-1.00E-01 0.0000 0.2500 0.0000 1 1.36090E-13 kpt; spin; max resid(k); each band: 1.36E-13 9.10E-14 1.31E-13 1.17E-13 6.02E-14 6.69E-14 4.91E-14 3.53E-14 -1.00E-01-1.00E-01 0.2500 0.2500 0.0000 1 3.96024E-13 kpt; spin; max resid(k); each band: 3.27E-14 7.86E-14 2.60E-13 7.76E-14 3.96E-13 8.66E-14 6.59E-14 1.53E-13 -1.00E-01-1.00E-01 0.5000 0.2500 0.0000 1 2.80384E-13 kpt; spin; max resid(k); each band: 2.49E-13 7.97E-14 2.80E-13 8.32E-14 6.91E-14 1.37E-13 3.88E-14 1.86E-13 -1.00E-01-1.00E-01 -0.2500 0.2500 0.0000 1 3.50481E-13 kpt; spin; max resid(k); each band: 3.35E-14 9.27E-14 8.84E-14 8.72E-14 3.50E-13 1.76E-13 1.56E-13 1.03E-13 -1.00E-01-1.00E-01 0.0000 0.5000 0.0000 1 5.05341E-13 kpt; spin; max resid(k); each band: 1.10E-13 1.70E-13 2.46E-14 2.31E-15 3.02E-13 1.71E-13 5.05E-13 5.40E-15 -1.00E-01-1.00E-01 0.2500 0.5000 0.0000 1 3.87521E-13 kpt; spin; max resid(k); each band: 3.29E-14 7.84E-14 2.63E-13 6.56E-14 3.88E-13 8.48E-14 6.94E-14 1.52E-13 -1.00E-01-1.00E-01 0.5000 0.5000 0.0000 1 3.58800E-13 kpt; spin; max resid(k); each band: 7.75E-14 3.40E-14 8.64E-14 1.03E-13 3.59E-13 1.83E-13 1.90E-13 8.64E-14 -1.00E-01-1.00E-01 0.0000 0.0000 0.2500 1 9.67739E-13 kpt; spin; max resid(k); each band: 3.14E-13 1.35E-13 1.51E-14 4.70E-13 5.36E-13 9.68E-13 2.80E-13 2.74E-13 -1.00E-01-1.00E-01 0.2500 0.0000 0.2500 1 4.24491E-13 kpt; spin; max resid(k); each band: 1.39E-13 3.94E-13 9.72E-14 6.76E-14 1.08E-13 3.19E-13 5.40E-14 4.24E-13 -1.00E-01-1.00E-01 0.5000 0.0000 0.2500 1 2.35190E-13 kpt; spin; max resid(k); each band: 3.54E-14 2.23E-13 4.30E-14 2.35E-13 8.63E-14 7.24E-14 2.06E-14 1.28E-13 -1.00E-01-1.00E-01 0.0000 0.2500 0.2500 1 3.54348E-13 kpt; spin; max resid(k); each band: 1.25E-13 7.85E-14 1.52E-13 1.32E-13 7.67E-14 5.78E-14 1.52E-13 3.54E-13 -1.00E-01-1.00E-01 0.2500 0.2500 0.2500 1 3.24854E-13 kpt; spin; max resid(k); each band: 4.95E-14 7.64E-14 5.41E-14 6.42E-14 3.79E-14 7.90E-14 3.25E-13 2.00E-13 -1.00E-01-1.00E-01 0.5000 0.2500 0.2500 1 4.80014E-13 kpt; spin; max resid(k); each band: 4.74E-14 1.04E-13 1.80E-13 1.08E-13 7.56E-14 8.34E-14 1.23E-13 4.80E-13 -1.00E-01-1.00E-01 -0.2500 0.2500 0.2500 1 4.25594E-13 kpt; spin; max resid(k); each band: 1.39E-13 3.95E-13 9.73E-14 6.86E-14 1.07E-13 3.22E-13 5.44E-14 4.26E-13 -1.00E-01-1.00E-01 0.0000 0.5000 0.2500 1 3.82939E-13 kpt; spin; max resid(k); each band: 1.30E-13 4.85E-14 1.68E-13 4.86E-14 3.83E-13 1.03E-13 9.38E-14 3.74E-13 -1.00E-01-1.00E-01 0.2500 0.5000 0.2500 1 3.17585E-13 kpt; spin; max resid(k); each band: 4.97E-14 7.59E-14 5.46E-14 6.39E-14 3.89E-14 7.79E-14 3.18E-13 2.01E-13 -1.00E-01-1.00E-01 0.5000 0.5000 0.2500 1 2.46106E-13 kpt; spin; max resid(k); each band: 3.49E-14 2.46E-13 4.24E-14 2.39E-13 8.79E-14 6.96E-14 2.29E-14 1.32E-13 -1.00E-01-1.00E-01 0.0000 0.0000 0.5000 1 7.08709E-13 kpt; spin; max resid(k); each band: 1.66E-13 1.04E-13 3.63E-13 2.05E-14 1.88E-13 7.09E-13 7.01E-13 8.68E-14 -1.00E-01-1.00E-01 0.2500 0.0000 0.5000 1 8.31042E-13 kpt; spin; max resid(k); each band: 1.69E-13 3.48E-13 2.15E-13 3.96E-13 2.38E-14 1.31E-13 8.31E-13 5.68E-13 -1.00E-01-1.00E-01 0.5000 0.0000 0.5000 1 6.30115E-13 kpt; spin; max resid(k); each band: 9.02E-14 6.30E-13 1.73E-14 2.29E-14 1.89E-14 1.79E-14 3.05E-14 5.16E-13 -1.00E-01-1.00E-01 0.0000 0.2500 0.5000 1 3.13209E-13 kpt; spin; max resid(k); each band: 1.18E-13 5.74E-14 9.32E-14 1.78E-13 3.13E-13 2.80E-13 1.64E-13 1.10E-13 -1.00E-01-1.00E-01 0.2500 0.2500 0.5000 1 5.27142E-13 kpt; spin; max resid(k); each band: 1.12E-13 8.49E-14 1.48E-13 8.34E-14 9.04E-14 6.10E-14 1.51E-13 5.27E-13 -1.00E-01-1.00E-01 0.5000 0.2500 0.5000 1 1.95876E-13 kpt; spin; max resid(k); each band: 3.34E-14 5.89E-14 6.90E-14 1.40E-13 1.96E-13 1.50E-13 1.42E-13 6.68E-14 -1.00E-01-1.00E-01 -0.2500 0.2500 0.5000 1 8.40289E-13 kpt; spin; max resid(k); each band: 1.70E-13 3.65E-13 2.14E-13 3.91E-13 2.25E-14 1.33E-13 8.40E-13 5.77E-13 -1.00E-01-1.00E-01 0.0000 0.5000 0.5000 1 4.59771E-13 kpt; spin; max resid(k); each band: 4.60E-13 1.06E-13 2.53E-14 8.90E-14 3.82E-13 5.08E-14 1.66E-13 8.45E-14 -1.00E-01-1.00E-01 0.2500 0.5000 0.5000 1 4.83107E-13 kpt; spin; max resid(k); each band: 8.48E-14 1.12E-13 8.44E-14 1.52E-13 6.02E-14 9.60E-14 4.83E-13 1.72E-13 -1.00E-01-1.00E-01 0.5000 0.5000 0.5000 1 6.22232E-13 kpt; spin; max resid(k); each band: 6.22E-13 9.93E-14 4.09E-14 1.75E-14 1.62E-14 2.08E-14 5.30E-13 3.59E-14 -1.00E-01-1.00E-01 Thirteen components of 2nd-order total energy (hartree) are 1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions kin0= 1.02658518E+01 eigvalue= 1.04693429E+00 local= -3.17726357E-01 4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs loc psp = -2.23619809E+01 Hartree= 1.45979927E+00 xc= -6.43925622E-01 note that "loc psp" includes a xc core correction that could be resolved 7,8,9: eventually, occupation + non-local contributions edocc= 2.04936988E+00 enl0= -1.17519983E-03 enl1= -5.35627489E+00 1-9 gives the relaxation energy (to be shifted if some occ is /=2.0) erelax= -1.38591277E+01 10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald fr.local= 1.24380029E+01 fr.nonlo= 2.61816135E+00 Ewald= 1.36412004E+00 13,14 Frozen wf xc core corrections (1) and (2) frxc 1 = -1.97324718E+00 frxc 2 = 9.07254158E-01 Resulting in : 2DEtotal= 0.1495163582E+01 Ha. Also 2DEtotal= 0.406854701615E+02 eV (2DErelax= -1.3859127694E+01 Ha. 2DEnonrelax= 1.5354291276E+01 Ha) ( non-var. 2DEtotal : 1.4951633995E+00 Ha) -------------------------------------------------------------------------------- Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000 Perturbation : displacement of atom 2 along direction 2 Found 2 symmetries that leave the perturbation invariant. symkpt : the number of k-points, thanks to the symmetries, is reduced to 30 . -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t90o_DS1_WFK - newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 4 88 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 5 89 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 6 89 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 7 88 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 8 86 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 9 89 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 10 86 - newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 11 98 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 12 95 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 13 82 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 14 95 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 15 91 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 16 91 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 17 95 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 18 82 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 19 91 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 20 82 - newkpt: read input wf with ikpt,npw= 9 52, make ikpt,npw= 21 104 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 22 94 - newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 23 84 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 24 94 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 25 90 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 26 90 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 27 94 - newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 28 84 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 29 90 - newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 30 84 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t90o_DS1_WFK - newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 4 88 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 5 89 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 6 89 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 7 88 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 8 86 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 9 89 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 10 86 - newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 11 98 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 12 95 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 13 82 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 14 95 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 15 91 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 16 91 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 17 95 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 18 82 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 19 91 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 20 82 - newkpt: read input wf with ikpt,npw= 9 52, make ikpt,npw= 21 104 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 22 94 - newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 23 84 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 24 94 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 25 90 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 26 90 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 27 94 - newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 28 84 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 29 90 - newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 30 84 dfpt_looppert : total number of electrons, from k and k+q fully or partially occupied states are 8.000000E+00 and 8.000000E+00. Initialisation of the first-order wave-functions : ireadwf= 0 P newkpt: treating 10 bands with npw= 97 for ikpt= 1 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 2 by node 0 P newkpt: treating 10 bands with npw= 86 for ikpt= 3 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 4 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 5 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 6 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 7 by node 0 P newkpt: treating 10 bands with npw= 86 for ikpt= 8 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 9 by node 0 P newkpt: treating 10 bands with npw= 86 for ikpt= 10 by node 0 P newkpt: treating 10 bands with npw= 98 for ikpt= 11 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 12 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 13 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 14 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 15 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 16 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 17 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 18 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 19 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 20 by node 0 P newkpt: treating 10 bands with npw= 104 for ikpt= 21 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 22 by node 0 P newkpt: treating 10 bands with npw= 84 for ikpt= 23 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 24 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 25 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 26 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 27 by node 0 P newkpt: treating 10 bands with npw= 84 for ikpt= 28 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 29 by node 0 P newkpt: treating 10 bands with npw= 84 for ikpt= 30 by node 0 iter 2DEtotal(Ha) deltaE(Ha) residm vres2 -ETOT 1 2.1815304400487 -1.317E+01 5.803E-02 5.318E+01 ETOT 2 1.5823308668904 -5.992E-01 3.693E-04 5.215E+00 ETOT 3 1.4971314475468 -8.520E-02 2.661E-05 1.392E-01 ETOT 4 1.4951638014878 -1.968E-03 4.795E-07 1.893E-05 ETOT 5 1.4951635793957 -2.221E-07 7.476E-10 1.126E-07 ETOT 6 1.4951635780921 -1.304E-09 9.744E-13 1.636E-10 At SCF step 6 vres2 = 1.64E-10 < tolvrs= 1.00E-08 =>converged. ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= -2.0000E-02; max= 9.7443E-13 0.0000 0.0000 0.0000 1 9.74434E-13 kpt; spin; max resid(k); each band: 6.68E-14 1.33E-14 4.15E-13 2.20E-13 1.71E-13 2.88E-14 9.74E-13 1.97E-13 -1.00E-01-1.00E-01 0.2500 0.0000 0.0000 1 1.36617E-13 kpt; spin; max resid(k); each band: 1.37E-13 8.88E-14 1.31E-13 1.28E-13 6.04E-14 6.62E-14 4.91E-14 3.50E-14 -1.00E-01-1.00E-01 0.5000 0.0000 0.0000 1 5.05398E-13 kpt; spin; max resid(k); each band: 1.12E-13 1.69E-13 2.27E-14 2.16E-15 3.02E-13 1.56E-13 5.05E-13 5.51E-15 -1.00E-01-1.00E-01 0.0000 0.2500 0.0000 1 3.59291E-13 kpt; spin; max resid(k); each band: 3.31E-14 1.09E-13 8.85E-14 8.79E-14 3.59E-13 2.00E-13 1.56E-13 1.03E-13 -1.00E-01-1.00E-01 0.2500 0.2500 0.0000 1 3.93292E-13 kpt; spin; max resid(k); each band: 3.26E-14 7.85E-14 2.61E-13 9.57E-14 3.93E-13 8.63E-14 6.68E-14 1.53E-13 -1.00E-01-1.00E-01 0.5000 0.2500 0.0000 1 3.89539E-13 kpt; spin; max resid(k); each band: 3.28E-14 7.85E-14 2.62E-13 7.70E-14 3.90E-13 8.53E-14 6.85E-14 1.52E-13 -1.00E-01-1.00E-01 -0.2500 0.2500 0.0000 1 3.52288E-13 kpt; spin; max resid(k); each band: 3.34E-14 1.32E-13 8.85E-14 8.73E-14 3.52E-13 2.15E-13 1.56E-13 9.82E-14 -1.00E-01-1.00E-01 0.0000 0.5000 0.0000 1 3.53250E-13 kpt; spin; max resid(k); each band: 7.70E-14 3.42E-14 8.78E-14 1.04E-13 3.53E-13 1.88E-13 1.88E-13 8.48E-14 -1.00E-01-1.00E-01 0.2500 0.5000 0.0000 1 2.80396E-13 kpt; spin; max resid(k); each band: 2.49E-13 7.97E-14 2.80E-13 6.09E-14 6.91E-14 1.37E-13 3.86E-14 1.86E-13 -1.00E-01-1.00E-01 0.5000 0.5000 0.0000 1 3.59005E-13 kpt; spin; max resid(k); each band: 7.73E-14 3.43E-14 8.77E-14 1.03E-13 3.59E-13 1.84E-13 1.88E-13 8.57E-14 -1.00E-01-1.00E-01 0.0000 0.0000 0.2500 1 9.06125E-13 kpt; spin; max resid(k); each band: 2.67E-13 1.36E-13 1.08E-14 4.35E-13 9.06E-13 7.16E-13 5.38E-13 4.17E-13 -1.00E-01-1.00E-01 0.2500 0.0000 0.2500 1 3.54161E-13 kpt; spin; max resid(k); each band: 1.23E-13 7.44E-14 1.51E-13 1.43E-13 5.67E-14 7.52E-14 1.52E-13 3.54E-13 -1.00E-01-1.00E-01 0.5000 0.0000 0.2500 1 3.79486E-13 kpt; spin; max resid(k); each band: 1.30E-13 6.83E-14 1.34E-13 2.66E-13 3.79E-13 9.07E-14 9.36E-14 3.74E-13 -1.00E-01-1.00E-01 0.0000 0.2500 0.2500 1 4.24934E-13 kpt; spin; max resid(k); each band: 1.38E-13 3.94E-13 9.71E-14 6.76E-14 1.08E-13 3.19E-13 5.41E-14 4.25E-13 -1.00E-01-1.00E-01 0.2500 0.2500 0.2500 1 3.22072E-13 kpt; spin; max resid(k); each band: 4.94E-14 7.63E-14 5.42E-14 6.41E-14 3.81E-14 7.88E-14 3.22E-13 2.00E-13 -1.00E-01-1.00E-01 0.5000 0.2500 0.2500 1 3.19601E-13 kpt; spin; max resid(k); each band: 4.96E-14 7.59E-14 5.45E-14 6.39E-14 3.85E-14 7.80E-14 3.20E-13 2.01E-13 -1.00E-01-1.00E-01 -0.2500 0.2500 0.2500 1 4.25298E-13 kpt; spin; max resid(k); each band: 1.39E-13 3.94E-13 9.73E-14 6.86E-14 1.07E-13 3.21E-13 5.42E-14 4.25E-13 -1.00E-01-1.00E-01 0.0000 0.5000 0.2500 1 2.36076E-13 kpt; spin; max resid(k); each band: 3.51E-14 2.32E-13 4.28E-14 2.36E-13 8.66E-14 7.17E-14 2.11E-14 1.29E-13 -1.00E-01-1.00E-01 0.2500 0.5000 0.2500 1 4.79850E-13 kpt; spin; max resid(k); each band: 4.73E-14 1.03E-13 1.79E-13 1.08E-13 7.55E-14 8.34E-14 1.23E-13 4.80E-13 -1.00E-01-1.00E-01 0.5000 0.5000 0.2500 1 2.38201E-13 kpt; spin; max resid(k); each band: 3.51E-14 2.38E-13 4.25E-14 2.38E-13 8.76E-14 7.01E-14 2.22E-14 1.31E-13 -1.00E-01-1.00E-01 0.0000 0.0000 0.5000 1 8.53791E-13 kpt; spin; max resid(k); each band: 7.76E-14 1.06E-13 3.96E-13 3.45E-14 6.13E-13 8.54E-13 5.43E-14 5.04E-13 -1.00E-01-1.00E-01 0.2500 0.0000 0.5000 1 3.04638E-13 kpt; spin; max resid(k); each band: 5.64E-14 1.09E-13 1.95E-13 9.30E-14 3.44E-14 3.05E-13 1.10E-13 1.64E-13 -1.00E-01-1.00E-01 0.5000 0.0000 0.5000 1 4.74677E-13 kpt; spin; max resid(k); each band: 1.12E-13 4.75E-13 9.10E-14 2.40E-14 5.57E-14 3.81E-13 8.45E-14 1.66E-13 -1.00E-01-1.00E-01 0.0000 0.2500 0.5000 1 8.33455E-13 kpt; spin; max resid(k); each band: 3.50E-13 1.69E-13 3.95E-13 2.15E-13 1.31E-13 2.37E-14 5.70E-13 8.33E-13 -1.00E-01-1.00E-01 0.2500 0.2500 0.5000 1 5.18123E-13 kpt; spin; max resid(k); each band: 1.12E-13 8.49E-14 1.48E-13 8.36E-14 9.22E-14 6.09E-14 1.59E-13 5.18E-13 -1.00E-01-1.00E-01 0.5000 0.2500 0.5000 1 4.92702E-13 kpt; spin; max resid(k); each band: 1.11E-13 8.48E-14 1.51E-13 8.41E-14 9.37E-14 6.03E-14 1.64E-13 4.93E-13 -1.00E-01-1.00E-01 -0.2500 0.2500 0.5000 1 8.37410E-13 kpt; spin; max resid(k); each band: 1.70E-13 3.60E-13 2.14E-13 3.92E-13 2.24E-14 1.33E-13 8.37E-13 5.75E-13 -1.00E-01-1.00E-01 0.0000 0.5000 0.5000 1 6.29871E-13 kpt; spin; max resid(k); each band: 6.30E-13 9.02E-14 2.52E-14 1.73E-14 1.74E-14 2.00E-14 5.21E-13 3.23E-14 -1.00E-01-1.00E-01 0.2500 0.5000 0.5000 1 1.95578E-13 kpt; spin; max resid(k); each band: 5.89E-14 3.34E-14 1.40E-13 6.89E-14 1.50E-13 1.96E-13 6.69E-14 1.41E-13 -1.00E-01-1.00E-01 0.5000 0.5000 0.5000 1 6.23018E-13 kpt; spin; max resid(k); each band: 6.23E-13 9.97E-14 3.33E-14 1.75E-14 1.67E-14 1.96E-14 5.27E-13 3.40E-14 -1.00E-01-1.00E-01 Thirteen components of 2nd-order total energy (hartree) are 1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions kin0= 1.02658704E+01 eigvalue= 1.04694025E+00 local= -3.17746287E-01 4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs loc psp = -2.23619809E+01 Hartree= 1.45979927E+00 xc= -6.43925620E-01 note that "loc psp" includes a xc core correction that could be resolved 7,8,9: eventually, occupation + non-local contributions edocc= 2.04935347E+00 enl0= -1.16342782E-03 enl1= -5.35627490E+00 1-9 gives the relaxation energy (to be shifted if some occ is /=2.0) erelax= -1.38591277E+01 10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald fr.local= 1.24380029E+01 fr.nonlo= 2.61816135E+00 Ewald= 1.36412004E+00 13,14 Frozen wf xc core corrections (1) and (2) frxc 1 = -1.97324718E+00 frxc 2 = 9.07254158E-01 Resulting in : 2DEtotal= 0.1495163578E+01 Ha. Also 2DEtotal= 0.406854700570E+02 eV (2DErelax= -1.3859127697E+01 Ha. 2DEnonrelax= 1.5354291276E+01 Ha) ( non-var. 2DEtotal : 1.4951633944E+00 Ha) -------------------------------------------------------------------------------- Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000 Perturbation : displacement of atom 2 along direction 3 Found 6 symmetries that leave the perturbation invariant. symkpt : the number of k-points, thanks to the symmetries, is reduced to 13 . -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t90o_DS1_WFK - newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 4 89 - newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 5 98 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 6 95 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 7 82 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 8 95 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 9 91 - newkpt: read input wf with ikpt,npw= 9 52, make ikpt,npw= 10 104 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 11 94 - newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 12 84 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 13 90 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t90o_DS1_WFK - newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 4 89 - newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 5 98 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 6 95 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 7 82 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 8 95 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 9 91 - newkpt: read input wf with ikpt,npw= 9 52, make ikpt,npw= 10 104 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 11 94 - newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 12 84 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 13 90 dfpt_looppert : total number of electrons, from k and k+q fully or partially occupied states are 8.000000E+00 and 8.000000E+00. Initialisation of the first-order wave-functions : ireadwf= 0 P newkpt: treating 10 bands with npw= 97 for ikpt= 1 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 2 by node 0 P newkpt: treating 10 bands with npw= 86 for ikpt= 3 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 4 by node 0 P newkpt: treating 10 bands with npw= 98 for ikpt= 5 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 6 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 7 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 8 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 9 by node 0 P newkpt: treating 10 bands with npw= 104 for ikpt= 10 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 11 by node 0 P newkpt: treating 10 bands with npw= 84 for ikpt= 12 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 13 by node 0 iter 2DEtotal(Ha) deltaE(Ha) residm vres2 -ETOT 1 195.75491348532 9.974E+01 2.091E-01 3.620E+04 ETOT 2 34.295100456744 -1.615E+02 1.545E-01 1.669E+03 ETOT 3 26.414868415145 -7.880E+00 4.899E-03 1.937E-01 ETOT 4 26.413424011359 -1.444E-03 1.387E-06 8.213E-05 ETOT 5 26.413423222906 -7.885E-07 2.258E-09 5.591E-07 ETOT 6 26.413423219162 -3.744E-09 6.346E-12 1.018E-08 ETOT 7 26.413423219109 -5.261E-11 1.816E-14 1.506E-11 At SCF step 7 vres2 = 1.51E-11 < tolvrs= 1.00E-08 =>converged. ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= -2.0000E-02; max= 1.8159E-14 0.0000 0.0000 0.0000 1 1.81589E-14 kpt; spin; max resid(k); each band: 3.45E-15 2.13E-15 8.55E-16 9.36E-15 1.45E-14 1.82E-14 4.86E-15 1.66E-14 -1.00E-01-1.00E-01 0.2500 0.0000 0.0000 1 6.85249E-15 kpt; spin; max resid(k); each band: 5.85E-16 1.33E-15 2.02E-15 1.69E-15 6.47E-15 6.85E-15 9.87E-17 2.28E-15 -1.00E-01-1.00E-01 0.5000 0.0000 0.0000 1 6.93307E-15 kpt; spin; max resid(k); each band: 3.49E-15 8.93E-16 8.05E-16 2.22E-15 1.40E-15 2.93E-15 7.20E-17 6.93E-15 -1.00E-01-1.00E-01 0.2500 0.2500 0.0000 1 1.08653E-14 kpt; spin; max resid(k); each band: 1.59E-15 1.09E-14 1.46E-15 1.21E-15 1.20E-15 1.40E-15 1.27E-15 6.68E-15 -1.00E-01-1.00E-01 0.0000 0.0000 0.2500 1 1.15462E-14 kpt; spin; max resid(k); each band: 3.09E-15 5.61E-16 5.63E-15 2.76E-15 6.34E-15 1.15E-14 3.34E-15 3.11E-15 -1.00E-01-1.00E-01 0.2500 0.0000 0.2500 1 9.67843E-15 kpt; spin; max resid(k); each band: 9.01E-15 8.02E-16 6.34E-15 5.24E-15 1.26E-15 4.43E-15 8.34E-15 9.68E-15 -1.00E-01-1.00E-01 0.5000 0.0000 0.2500 1 8.34221E-15 kpt; spin; max resid(k); each band: 7.23E-16 4.51E-15 5.56E-15 6.65E-15 8.34E-15 1.53E-15 6.28E-15 3.39E-15 -1.00E-01-1.00E-01 -0.2500 0.0000 0.2500 1 1.09251E-14 kpt; spin; max resid(k); each band: 8.53E-15 8.00E-16 6.36E-15 1.13E-15 1.32E-15 4.27E-15 8.36E-15 1.09E-14 -1.00E-01-1.00E-01 0.2500 0.2500 0.2500 1 3.09527E-15 kpt; spin; max resid(k); each band: 2.85E-15 6.25E-16 1.50E-15 2.10E-15 2.23E-15 3.10E-15 2.19E-15 2.85E-15 -1.00E-01-1.00E-01 0.0000 0.0000 0.5000 1 5.47416E-15 kpt; spin; max resid(k); each band: 9.28E-16 1.40E-15 2.29E-15 2.90E-16 4.20E-15 5.02E-15 5.47E-15 2.53E-15 -1.00E-01-1.00E-01 0.2500 0.0000 0.5000 1 1.03955E-14 kpt; spin; max resid(k); each band: 3.80E-15 9.31E-16 2.17E-15 1.70E-15 1.04E-14 1.89E-15 2.97E-15 8.13E-15 -1.00E-01-1.00E-01 0.5000 0.0000 0.5000 1 9.49824E-15 kpt; spin; max resid(k); each band: 9.89E-16 2.33E-15 9.50E-15 2.28E-15 7.51E-15 4.68E-16 5.29E-15 3.30E-15 -1.00E-01-1.00E-01 0.2500 0.2500 0.5000 1 1.97839E-14 kpt; spin; max resid(k); each band: 3.91E-15 1.12E-15 1.33E-15 1.25E-15 1.98E-14 1.32E-15 9.55E-16 5.02E-15 -1.00E-01-1.00E-01 Thirteen components of 2nd-order total energy (hartree) are 1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions kin0= 3.48025532E+01 eigvalue= 3.46188555E+00 local= -2.66331489E+00 4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs loc psp = -1.22027500E+02 Hartree= 2.86490619E+01 xc= -4.83182218E+00 note that "loc psp" includes a xc core correction that could be resolved 7,8,9: eventually, occupation + non-local contributions edocc= 1.02297438E+01 enl0= -4.18616979E-02 enl1= -1.71849940E+01 1-9 gives the relaxation energy (to be shifted if some occ is /=2.0) erelax= -6.96062479E+01 10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald fr.local= 3.29837567E+01 fr.nonlo= 6.80566547E+00 Ewald= 5.92326231E+01 13,14 Frozen wf xc core corrections (1) and (2) frxc 1 = -5.13397464E+00 frxc 2 = 2.13160045E+00 Resulting in : 2DEtotal= 0.2641342322E+02 Ha. Also 2DEtotal= 0.718745798272E+03 eV (2DErelax= -6.9606247900E+01 Ha. 2DEnonrelax= 9.6019671119E+01 Ha) ( non-var. 2DEtotal : 2.6413424335E+01 Ha) ================================================================================ ---- first-order wavefunction calculations are completed ---- ==> Compute Derivative Database <== 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 1.4951632407 0.0000000000 1 1 2 1 -0.7475815470 0.0000000000 1 1 3 1 -0.0000000000 0.0000000000 1 1 1 2 -1.4951619453 0.0000000000 1 1 2 2 0.7475808950 -0.0000000000 1 1 3 2 0.0000000000 0.0000000000 1 1 2 4 0.0000000000 0.0000000000 1 1 3 4 0.0000000000 0.0000000000 2 1 1 1 -0.7475815551 0.0000000000 2 1 2 1 1.4951632365 0.0000000000 2 1 3 1 -0.0000000000 0.0000000000 2 1 1 2 0.7475808960 -0.0000000000 2 1 2 2 -1.4951619339 -0.0000000000 2 1 3 2 0.0000000000 0.0000000000 2 1 1 4 0.0000000000 0.0000000000 2 1 3 4 0.0000000000 0.0000000000 3 1 1 1 -0.0000000000 0.0000000000 3 1 2 1 -0.0000000000 0.0000000000 3 1 3 1 26.4134223196 0.0000000000 3 1 1 2 0.0000000000 0.0000000000 3 1 2 2 -0.0000000000 0.0000000000 3 1 3 2 -26.4134216200 0.0000000000 3 1 1 4 0.0000000000 0.0000000000 3 1 2 4 0.0000000000 0.0000000000 1 2 1 1 -1.4951619689 -0.0000000000 1 2 2 1 0.7475809035 0.0000000000 1 2 3 1 0.0000000000 -0.0000000000 1 2 1 2 1.4951633995 0.0000000000 1 2 2 2 -0.7475816307 0.0000000000 1 2 3 2 -0.0000000000 0.0000000000 1 2 2 4 0.0000000000 0.0000000000 1 2 3 4 0.0000000000 0.0000000000 2 2 1 1 0.7475809091 0.0000000000 2 2 2 1 -1.4951619541 0.0000000000 2 2 3 1 0.0000000000 -0.0000000000 2 2 1 2 -0.7475816216 0.0000000000 2 2 2 2 1.4951633944 0.0000000000 2 2 3 2 -0.0000000000 0.0000000000 2 2 1 4 0.0000000000 0.0000000000 2 2 3 4 0.0000000000 0.0000000000 3 2 1 1 -0.0000000000 -0.0000000000 3 2 2 1 -0.0000000000 -0.0000000000 3 2 3 1 -26.4134216225 -0.0000000000 3 2 1 2 -0.0000000000 0.0000000000 3 2 2 2 -0.0000000000 0.0000000000 3 2 3 2 26.4134243355 0.0000000000 3 2 1 4 0.0000000000 0.0000000000 3 2 2 4 0.0000000000 0.0000000000 1 4 2 1 0.0000000000 0.0000000000 1 4 3 1 0.0000000000 0.0000000000 1 4 2 2 0.0000000000 0.0000000000 1 4 3 2 0.0000000000 0.0000000000 1 4 3 4 0.0000000000 0.0000000000 2 4 1 1 0.0000000000 0.0000000000 2 4 3 1 0.0000000000 0.0000000000 2 4 1 2 0.0000000000 0.0000000000 2 4 3 2 0.0000000000 0.0000000000 2 4 3 4 0.0000000000 0.0000000000 3 4 1 1 0.0000000000 0.0000000000 3 4 2 1 0.0000000000 0.0000000000 3 4 1 2 0.0000000000 0.0000000000 3 4 2 2 0.0000000000 0.0000000000 3 4 1 4 0.0000000000 0.0000000000 3 4 2 4 0.0000000000 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 0.0480851886 0.0000000000 1 1 2 1 0.0000000027 0.0000000000 1 1 3 1 -0.0000000000 0.0000000000 1 1 1 2 -0.0480851469 0.0000000000 1 1 2 2 -0.0000000029 0.0000000000 1 1 3 2 0.0000000000 0.0000000000 2 1 1 1 0.0000000024 0.0000000000 2 1 2 1 0.0480851914 0.0000000000 2 1 3 1 -0.0000000000 0.0000000000 2 1 1 2 -0.0000000028 0.0000000000 2 1 2 2 -0.0480851498 -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 0.3369108931 0.0000000000 3 1 1 2 0.0000000000 0.0000000000 3 1 2 2 -0.0000000000 0.0000000000 3 1 3 2 -0.3369108842 0.0000000000 1 2 1 1 -0.0480851477 -0.0000000000 1 2 2 1 -0.0000000030 -0.0000000000 1 2 3 1 0.0000000000 -0.0000000000 1 2 1 2 0.0480851937 0.0000000000 1 2 2 2 0.0000000026 0.0000000000 1 2 3 2 -0.0000000000 0.0000000000 2 2 1 1 -0.0000000028 -0.0000000000 2 2 2 1 -0.0480851504 0.0000000000 2 2 3 1 0.0000000000 -0.0000000000 2 2 1 2 0.0000000029 0.0000000000 2 2 2 2 0.0480851966 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 -0.3369108842 -0.0000000000 3 2 1 2 -0.0000000000 0.0000000000 3 2 2 2 -0.0000000000 0.0000000000 3 2 3 2 0.3369109188 0.0000000000 Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.00000 Phonon energies in Hartree : 4.993624E-07 7.071536E-07 7.109833E-07 1.049696E-03 1.049696E-03 2.778532E-03 Phonon frequencies in cm-1 : - 1.095974E-01 1.552023E-01 1.560428E-01 2.303816E+02 2.303816E+02 - 6.098173E+02 ================================================================================ == DATASET 3 ================================================================== - nproc = 1 mkfilename : getwfk/=0, take file _WFK from output of DATASET 1. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 5.5762039 0.0000000 0.0000000 G(1)= 0.1793335 0.1035382 0.0000000 R(2)= -2.7881019 4.8291342 0.0000000 G(2)= 0.0000000 0.2070765 0.0000000 R(3)= 0.0000000 0.0000000 8.8543118 G(3)= 0.0000000 0.0000000 0.1129393 Unit cell volume ucvol= 2.3843101E+02 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees setup1 : take into account q-point for computing boxcut. getcut: wavevector= 0.5000 0.0000 0.0000 ngfft= 10 10 16 ecut(hartree)= 4.000 => boxcut(ratio)= 1.79639 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is /home/buildbot/ABINIT/testf_gcc47/mverstra_7.7.1-public/tests/Psps_for_tests/PseudosTM_pwteter/22ti.pspnc - pspatm: opening atomic psp file /home/buildbot/ABINIT/testf_gcc47/mverstra_7.7.1-public/tests/Psps_for_tests/PseudosTM_pwteter/22ti.pspnc - Troullier-Martins psp for element Ti Thu Oct 27 17:33:40 EDT 1994 - 22.00000 4.00000 940714 znucl, zion, pspdat 1 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well 0 5.166 8.509 0 2.4203472 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 1 2.285 3.944 1 2.9934301 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 2 20.947 27.069 1 1.9326638 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 2.82741504495369 0.09256629068341 1.82586447305099 rchrg,fchrg,qchrg pspatm : epsatm= 66.67453488 --- l ekb(1:nproj) --> 1 0.915537 2 -8.015692 pspatm: atomic psp has been read and splines computed -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t90o_DS1_WFK - newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 4 88 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 5 88 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 6 89 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 7 89 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 8 88 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 9 86 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 10 89 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 11 86 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 12 89 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 13 88 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 14 88 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 15 89 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 16 89 - newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 17 98 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 18 95 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 19 82 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 20 95 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 21 95 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 22 91 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 23 91 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 24 95 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 25 82 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 26 91 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 27 82 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 28 91 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 29 95 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 30 95 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 31 91 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 32 91 - newkpt: read input wf with ikpt,npw= 9 52, make ikpt,npw= 33 104 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 34 94 - newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 35 84 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 36 94 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 37 94 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 38 90 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 39 90 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 40 94 - newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 41 84 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 42 90 - newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 43 84 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 44 90 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 45 94 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 46 94 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 47 90 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 48 90 - newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 49 98 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 50 95 - newkpt : prtvol=0 or 1, do not print more k-points. ==> initialize data related to q vector <== The list of irreducible perturbations for this q vector is: 1) idir= 1 ipert= 1 2) idir= 2 ipert= 1 3) idir= 3 ipert= 1 ================================================================================ -------------------------------------------------------------------------------- Perturbation wavevector (in red.coord.) 0.500000 0.000000 0.000000 Perturbation : displacement of atom 1 along direction 1 Found 2 symmetries that leave the perturbation invariant. symkpt : the number of k-points, thanks to the symmetries, is reduced to 48 . -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t90o_DS1_WFK - newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 4 88 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 5 88 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 6 89 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 7 89 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 8 88 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 9 86 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 10 89 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 11 86 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 12 89 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 13 88 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 14 88 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 15 89 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 16 89 - newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 17 98 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 18 95 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 19 82 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 20 95 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 21 95 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 22 91 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 23 91 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 24 95 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 25 82 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 26 91 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 27 82 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 28 91 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 29 95 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 30 95 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 31 91 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 32 91 - newkpt: read input wf with ikpt,npw= 9 52, make ikpt,npw= 33 104 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 34 94 - newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 35 84 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 36 94 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 37 94 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 38 90 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 39 90 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 40 94 - newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 41 84 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 42 90 - newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 43 84 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 44 90 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 45 94 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 46 94 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 47 90 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 48 90 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t90o_DS1_WFK - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 1 86 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88 - newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 3 97 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 4 88 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 5 89 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 6 88 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 7 88 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 8 89 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 9 86 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 10 89 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 11 86 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 12 89 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 13 89 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 14 89 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 15 88 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 16 88 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 17 82 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 18 95 - newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 19 98 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 20 95 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 21 91 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 22 95 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 23 95 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 24 91 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 25 82 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 26 91 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 27 82 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 28 91 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 29 91 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 30 91 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 31 95 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 32 95 - newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 33 84 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 34 94 - newkpt: read input wf with ikpt,npw= 9 52, make ikpt,npw= 35 104 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 36 94 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 37 90 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 38 94 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 39 94 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 40 90 - newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 41 84 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 42 90 - newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 43 84 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 44 90 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 45 90 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 46 90 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 47 94 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 48 94 dfpt_looppert : total number of electrons, from k and k+q fully or partially occupied states are 8.000000E+00 and 8.000000E+00. Initialisation of the first-order wave-functions : ireadwf= 0 P newkpt: treating 10 bands with npw= 86 for ikpt= 1 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 2 by node 0 P newkpt: treating 10 bands with npw= 97 for ikpt= 3 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 4 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 5 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 6 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 7 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 8 by node 0 P newkpt: treating 10 bands with npw= 86 for ikpt= 9 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 10 by node 0 P newkpt: treating 10 bands with npw= 86 for ikpt= 11 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 12 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 13 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 14 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 15 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 16 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 17 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 18 by node 0 P newkpt: treating 10 bands with npw= 98 for ikpt= 19 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 20 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 21 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 22 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 23 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 24 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 25 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 26 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 27 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 28 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 29 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 30 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 31 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 32 by node 0 P newkpt: treating 10 bands with npw= 84 for ikpt= 33 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 34 by node 0 P newkpt: treating 10 bands with npw= 104 for ikpt= 35 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 36 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 37 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 38 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 39 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 40 by node 0 P newkpt: treating 10 bands with npw= 84 for ikpt= 41 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 42 by node 0 P newkpt: treating 10 bands with npw= 84 for ikpt= 43 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 44 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 45 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 46 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 47 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 48 by node 0 iter 2DEtotal(Ha) deltaE(Ha) residm vres2 -ETOT 1 424.74566786776 3.831E+02 1.319E-01 8.589E+04 ETOT 2 767.07858138202 3.423E+02 2.555E-01 1.512E+05 ETOT 3 16.395861929676 -7.507E+02 7.567E-02 6.486E+02 ETOT 4 11.786542794767 -4.609E+00 4.256E-04 1.138E+01 ETOT 5 11.610538339148 -1.760E-01 1.067E-05 2.932E-01 ETOT 6 11.609103338884 -1.435E-03 2.426E-07 2.751E-04 ETOT 7 11.609101026388 -2.312E-06 7.659E-10 1.568E-05 ETOT 8 11.609100898309 -1.281E-07 4.147E-11 1.035E-07 ETOT 9 11.609100897874 -4.349E-10 2.670E-13 1.853E-09 At SCF step 9 vres2 = 1.85E-09 < tolvrs= 1.00E-08 =>converged. ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= -2.0000E-02; max= 2.6702E-13 0.0000 0.0000 0.0000 1 1.43151E-13 kpt; spin; max resid(k); each band: 5.82E-14 7.05E-15 1.43E-13 7.69E-14 7.43E-14 3.03E-14 2.83E-14 4.06E-14 -1.00E-01-1.00E-01 0.2500 0.0000 0.0000 1 1.34572E-13 kpt; spin; max resid(k); each band: 1.31E-14 2.98E-14 1.92E-14 3.32E-14 1.35E-13 8.38E-14 5.97E-14 1.76E-14 -1.00E-01-1.00E-01 0.5000 0.0000 0.0000 1 1.97523E-13 kpt; spin; max resid(k); each band: 2.96E-14 4.80E-15 9.50E-14 3.45E-14 1.98E-13 5.74E-14 5.34E-14 7.84E-14 -1.00E-01-1.00E-01 -0.2500 0.0000 0.0000 1 1.34553E-13 kpt; spin; max resid(k); each band: 1.31E-14 9.63E-15 1.92E-14 3.32E-14 1.35E-13 8.36E-14 5.97E-14 5.39E-14 -1.00E-01-1.00E-01 0.0000 0.2500 0.0000 1 7.54434E-14 kpt; spin; max resid(k); each band: 6.31E-15 7.54E-14 1.56E-14 4.64E-14 4.46E-14 5.13E-15 5.60E-14 2.49E-14 -1.00E-01-1.00E-01 0.2500 0.2500 0.0000 1 1.05304E-13 kpt; spin; max resid(k); each band: 2.78E-14 1.53E-14 1.76E-14 1.05E-13 4.13E-14 2.00E-14 7.23E-14 4.74E-14 -1.00E-01-1.00E-01 0.5000 0.2500 0.0000 1 1.45070E-13 kpt; spin; max resid(k); each band: 3.51E-14 1.47E-14 1.73E-14 1.45E-13 6.21E-14 9.44E-15 5.47E-14 5.18E-14 -1.00E-01-1.00E-01 -0.2500 0.2500 0.0000 1 7.72710E-14 kpt; spin; max resid(k); each band: 7.73E-14 1.40E-14 1.60E-14 4.35E-14 6.17E-14 4.02E-15 5.06E-14 3.56E-14 -1.00E-01-1.00E-01 0.0000 0.5000 0.0000 1 1.10475E-13 kpt; spin; max resid(k); each band: 1.68E-14 9.06E-15 2.80E-14 7.76E-14 4.25E-14 2.58E-14 5.00E-14 1.10E-13 -1.00E-01-1.00E-01 0.2500 0.5000 0.0000 1 1.09336E-13 kpt; spin; max resid(k); each band: 5.64E-15 2.08E-14 3.65E-14 2.43E-14 5.06E-14 1.09E-13 2.70E-14 6.53E-14 -1.00E-01-1.00E-01 0.5000 0.5000 0.0000 1 1.58996E-13 kpt; spin; max resid(k); each band: 3.05E-14 8.44E-15 4.14E-14 2.29E-14 3.41E-14 1.59E-13 8.98E-14 7.12E-14 -1.00E-01-1.00E-01 -0.2500 0.5000 0.0000 1 1.20570E-13 kpt; spin; max resid(k); each band: 5.64E-15 2.08E-14 3.65E-14 2.43E-14 5.06E-14 1.21E-13 2.67E-14 6.53E-14 -1.00E-01-1.00E-01 0.0000 -0.2500 0.0000 1 6.54307E-14 kpt; spin; max resid(k); each band: 6.31E-15 6.54E-14 1.56E-14 4.65E-14 4.46E-14 5.09E-15 5.60E-14 2.23E-14 -1.00E-01-1.00E-01 0.2500 -0.2500 0.0000 1 7.72688E-14 kpt; spin; max resid(k); each band: 7.73E-14 1.42E-14 1.60E-14 4.35E-14 6.17E-14 3.67E-15 5.06E-14 4.63E-14 -1.00E-01-1.00E-01 0.5000 -0.2500 0.0000 1 6.21397E-14 kpt; spin; max resid(k); each band: 3.51E-14 1.47E-14 1.73E-14 1.49E-14 6.21E-14 9.53E-15 5.47E-14 5.17E-14 -1.00E-01-1.00E-01 -0.2500 -0.2500 0.0000 1 1.02776E-13 kpt; spin; max resid(k); each band: 2.78E-14 1.53E-14 1.76E-14 1.03E-13 4.12E-14 2.05E-14 2.34E-14 4.74E-14 -1.00E-01-1.00E-01 0.0000 0.0000 0.2500 1 1.48726E-13 kpt; spin; max resid(k); each band: 5.56E-14 7.65E-15 1.75E-14 1.28E-13 4.80E-14 4.81E-14 1.49E-13 1.00E-13 -1.00E-01-1.00E-01 0.2500 0.0000 0.2500 1 6.10427E-14 kpt; spin; max resid(k); each band: 1.40E-14 8.30E-15 2.58E-14 3.18E-14 3.58E-14 5.11E-14 2.24E-14 6.10E-14 -1.00E-01-1.00E-01 0.5000 0.0000 0.2500 1 7.97581E-14 kpt; spin; max resid(k); each band: 4.31E-14 8.09E-15 6.27E-14 3.89E-14 1.28E-14 7.98E-14 2.35E-14 6.09E-14 -1.00E-01-1.00E-01 -0.2500 0.0000 0.2500 1 6.10876E-14 kpt; spin; max resid(k); each band: 1.40E-14 8.29E-15 2.58E-14 3.19E-14 3.58E-14 5.11E-14 2.24E-14 6.11E-14 -1.00E-01-1.00E-01 0.0000 0.2500 0.2500 1 7.09457E-14 kpt; spin; max resid(k); each band: 8.09E-15 7.65E-15 2.72E-14 5.25E-14 5.47E-14 5.38E-14 7.09E-14 6.60E-14 -1.00E-01-1.00E-01 0.2500 0.2500 0.2500 1 2.35376E-13 kpt; spin; max resid(k); each band: 1.20E-14 1.09E-14 4.57E-14 3.63E-14 1.80E-13 3.95E-14 5.86E-14 2.35E-13 -1.00E-01-1.00E-01 0.5000 0.2500 0.2500 1 7.27835E-14 kpt; spin; max resid(k); each band: 2.89E-14 1.05E-14 3.21E-14 2.87E-14 6.41E-14 3.90E-14 7.28E-14 4.11E-14 -1.00E-01-1.00E-01 -0.2500 0.2500 0.2500 1 8.62872E-14 kpt; spin; max resid(k); each band: 7.03E-15 1.32E-14 2.40E-14 5.38E-14 5.82E-14 3.85E-14 7.09E-14 8.63E-14 -1.00E-01-1.00E-01 0.0000 0.5000 0.2500 1 6.47915E-14 kpt; spin; max resid(k); each band: 7.78E-15 7.53E-15 1.43E-14 1.65E-14 3.05E-14 4.32E-14 5.19E-14 6.48E-14 -1.00E-01-1.00E-01 0.2500 0.5000 0.2500 1 1.34958E-13 kpt; spin; max resid(k); each band: 6.20E-15 1.29E-14 3.91E-14 3.38E-14 3.15E-14 3.42E-14 6.00E-14 1.35E-13 -1.00E-01-1.00E-01 0.5000 0.5000 0.2500 1 7.02817E-14 kpt; spin; max resid(k); each band: 7.27E-15 9.76E-15 1.64E-14 2.21E-14 3.27E-14 3.27E-14 5.33E-14 7.03E-14 -1.00E-01-1.00E-01 -0.2500 0.5000 0.2500 1 1.34941E-13 kpt; spin; max resid(k); each band: 6.21E-15 1.30E-14 3.91E-14 3.38E-14 3.15E-14 3.42E-14 6.00E-14 1.35E-13 -1.00E-01-1.00E-01 0.0000 -0.2500 0.2500 1 7.09463E-14 kpt; spin; max resid(k); each band: 8.09E-15 7.64E-15 2.72E-14 5.25E-14 5.47E-14 5.38E-14 7.09E-14 6.60E-14 -1.00E-01-1.00E-01 0.2500 -0.2500 0.2500 1 8.62644E-14 kpt; spin; max resid(k); each band: 7.03E-15 1.32E-14 2.40E-14 5.38E-14 5.82E-14 3.85E-14 7.09E-14 8.63E-14 -1.00E-01-1.00E-01 0.5000 -0.2500 0.2500 1 7.28083E-14 kpt; spin; max resid(k); each band: 2.89E-14 1.05E-14 3.21E-14 2.87E-14 6.41E-14 3.89E-14 7.28E-14 4.10E-14 -1.00E-01-1.00E-01 -0.2500 -0.2500 0.2500 1 2.35537E-13 kpt; spin; max resid(k); each band: 1.20E-14 1.09E-14 4.58E-14 3.63E-14 1.80E-13 3.95E-14 5.86E-14 2.36E-13 -1.00E-01-1.00E-01 0.0000 0.0000 0.5000 1 8.48588E-14 kpt; spin; max resid(k); each band: 3.29E-14 2.10E-15 4.33E-14 6.42E-14 8.49E-14 2.96E-14 2.91E-14 3.24E-14 -1.00E-01-1.00E-01 0.2500 0.0000 0.5000 1 2.66847E-13 kpt; spin; max resid(k); each band: 8.38E-14 4.32E-15 4.42E-14 2.37E-14 3.54E-14 3.29E-14 2.67E-13 6.52E-14 -1.00E-01-1.00E-01 0.5000 0.0000 0.5000 1 2.23251E-13 kpt; spin; max resid(k); each band: 1.46E-14 1.18E-14 2.24E-14 2.20E-14 4.84E-14 3.03E-14 2.23E-13 8.84E-14 -1.00E-01-1.00E-01 -0.2500 0.0000 0.5000 1 2.67023E-13 kpt; spin; max resid(k); each band: 4.32E-15 8.37E-14 2.37E-14 4.42E-14 3.29E-14 3.54E-14 6.52E-14 2.67E-13 -1.00E-01-1.00E-01 0.0000 0.2500 0.5000 1 1.01562E-13 kpt; spin; max resid(k); each band: 6.78E-15 9.58E-15 3.45E-14 5.44E-14 5.69E-14 7.04E-14 1.98E-14 1.02E-13 -1.00E-01-1.00E-01 0.2500 0.2500 0.5000 1 1.00277E-13 kpt; spin; max resid(k); each band: 5.94E-15 8.56E-15 6.64E-14 5.39E-14 5.35E-14 4.31E-14 1.00E-13 1.18E-14 -1.00E-01-1.00E-01 0.5000 0.2500 0.5000 1 1.74682E-13 kpt; spin; max resid(k); each band: 4.71E-15 7.99E-15 7.65E-14 1.35E-14 3.07E-14 3.75E-14 1.48E-13 1.75E-13 -1.00E-01-1.00E-01 -0.2500 0.2500 0.5000 1 1.76954E-13 kpt; spin; max resid(k); each band: 8.42E-15 9.06E-15 5.41E-14 7.44E-14 5.12E-14 4.73E-14 1.77E-13 1.09E-13 -1.00E-01-1.00E-01 0.0000 0.5000 0.5000 1 9.12895E-14 kpt; spin; max resid(k); each band: 1.83E-14 7.09E-14 9.91E-15 2.25E-14 7.42E-14 9.13E-14 2.70E-14 5.01E-14 -1.00E-01-1.00E-01 0.2500 0.5000 0.5000 1 4.59576E-14 kpt; spin; max resid(k); each band: 9.24E-15 7.89E-15 2.81E-14 4.60E-14 1.37E-14 3.84E-14 2.36E-14 4.05E-14 -1.00E-01-1.00E-01 0.5000 0.5000 0.5000 1 1.49117E-13 kpt; spin; max resid(k); each band: 7.87E-15 1.01E-13 1.18E-14 1.49E-13 5.72E-15 1.08E-14 3.70E-14 3.05E-14 -1.00E-01-1.00E-01 -0.2500 0.5000 0.5000 1 4.59515E-14 kpt; spin; max resid(k); each band: 7.89E-15 9.24E-15 4.60E-14 2.81E-14 3.84E-14 1.37E-14 4.05E-14 2.36E-14 -1.00E-01-1.00E-01 0.0000 -0.2500 0.5000 1 1.01492E-13 kpt; spin; max resid(k); each band: 9.58E-15 6.78E-15 5.44E-14 3.45E-14 7.04E-14 5.69E-14 1.01E-13 1.98E-14 -1.00E-01-1.00E-01 0.2500 -0.2500 0.5000 1 1.76947E-13 kpt; spin; max resid(k); each band: 9.06E-15 8.42E-15 7.44E-14 5.41E-14 4.73E-14 5.12E-14 1.09E-13 1.77E-13 -1.00E-01-1.00E-01 0.5000 -0.2500 0.5000 1 1.74732E-13 kpt; spin; max resid(k); each band: 7.99E-15 4.71E-15 1.35E-14 7.65E-14 3.75E-14 3.07E-14 1.75E-13 1.48E-13 -1.00E-01-1.00E-01 -0.2500 -0.2500 0.5000 1 1.00187E-13 kpt; spin; max resid(k); each band: 8.56E-15 5.93E-15 5.38E-14 6.65E-14 4.32E-14 5.35E-14 1.18E-14 1.00E-13 -1.00E-01-1.00E-01 Thirteen components of 2nd-order total energy (hartree) are 1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions kin0= 1.32315294E+01 eigvalue= 1.28196644E+00 local= -8.25452258E-01 4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs loc psp = -5.31660244E+01 Hartree= 1.51806498E+01 xc= -2.42545618E+00 note that "loc psp" includes a xc core correction that could be resolved 7,8,9: eventually, occupation + non-local contributions edocc= 3.47963916E+00 enl0= 8.77656240E-02 enl1= -6.85526963E+00 1-9 gives the relaxation energy (to be shifted if some occ is /=2.0) erelax= -3.00106521E+01 10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald fr.local= 1.24380029E+01 fr.nonlo= 2.61816135E+00 Ewald= 2.77402616E+01 13,14 Frozen wf xc core corrections (1) and (2) frxc 1 = -2.08392692E+00 frxc 2 = 9.07253996E-01 Resulting in : 2DEtotal= 0.1160910090E+02 Ha. Also 2DEtotal= 0.315899700802E+03 eV (2DErelax= -3.0010652089E+01 Ha. 2DEnonrelax= 4.1619752987E+01 Ha) ( non-var. 2DEtotal : 1.1609105953E+01 Ha) -------------------------------------------------------------------------------- Perturbation wavevector (in red.coord.) 0.500000 0.000000 0.000000 Perturbation : displacement of atom 1 along direction 2 Found 2 symmetries that leave the perturbation invariant. symkpt : the number of k-points, thanks to the symmetries, is reduced to 48 . -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t90o_DS1_WFK - newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 4 88 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 5 88 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 6 89 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 7 89 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 8 88 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 9 86 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 10 89 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 11 86 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 12 89 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 13 88 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 14 88 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 15 89 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 16 89 - newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 17 98 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 18 95 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 19 82 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 20 95 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 21 95 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 22 91 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 23 91 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 24 95 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 25 82 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 26 91 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 27 82 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 28 91 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 29 95 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 30 95 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 31 91 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 32 91 - newkpt: read input wf with ikpt,npw= 9 52, make ikpt,npw= 33 104 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 34 94 - newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 35 84 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 36 94 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 37 94 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 38 90 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 39 90 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 40 94 - newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 41 84 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 42 90 - newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 43 84 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 44 90 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 45 94 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 46 94 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 47 90 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 48 90 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t90o_DS1_WFK - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 1 86 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88 - newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 3 97 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 4 88 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 5 89 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 6 88 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 7 88 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 8 89 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 9 86 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 10 89 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 11 86 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 12 89 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 13 89 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 14 89 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 15 88 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 16 88 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 17 82 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 18 95 - newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 19 98 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 20 95 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 21 91 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 22 95 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 23 95 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 24 91 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 25 82 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 26 91 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 27 82 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 28 91 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 29 91 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 30 91 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 31 95 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 32 95 - newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 33 84 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 34 94 - newkpt: read input wf with ikpt,npw= 9 52, make ikpt,npw= 35 104 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 36 94 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 37 90 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 38 94 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 39 94 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 40 90 - newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 41 84 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 42 90 - newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 43 84 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 44 90 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 45 90 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 46 90 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 47 94 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 48 94 dfpt_looppert : total number of electrons, from k and k+q fully or partially occupied states are 8.000000E+00 and 8.000000E+00. Initialisation of the first-order wave-functions : ireadwf= 0 P newkpt: treating 10 bands with npw= 86 for ikpt= 1 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 2 by node 0 P newkpt: treating 10 bands with npw= 97 for ikpt= 3 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 4 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 5 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 6 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 7 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 8 by node 0 P newkpt: treating 10 bands with npw= 86 for ikpt= 9 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 10 by node 0 P newkpt: treating 10 bands with npw= 86 for ikpt= 11 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 12 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 13 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 14 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 15 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 16 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 17 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 18 by node 0 P newkpt: treating 10 bands with npw= 98 for ikpt= 19 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 20 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 21 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 22 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 23 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 24 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 25 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 26 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 27 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 28 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 29 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 30 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 31 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 32 by node 0 P newkpt: treating 10 bands with npw= 84 for ikpt= 33 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 34 by node 0 P newkpt: treating 10 bands with npw= 104 for ikpt= 35 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 36 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 37 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 38 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 39 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 40 by node 0 P newkpt: treating 10 bands with npw= 84 for ikpt= 41 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 42 by node 0 P newkpt: treating 10 bands with npw= 84 for ikpt= 43 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 44 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 45 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 46 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 47 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 48 by node 0 iter 2DEtotal(Ha) deltaE(Ha) residm vres2 -ETOT 1 6.0905425413288 -1.332E+01 6.398E-02 8.461E+01 ETOT 2 5.1922165288693 -8.983E-01 6.538E-04 9.379E+00 ETOT 3 5.0863726756414 -1.058E-01 3.665E-05 1.797E-02 ETOT 4 5.0862211047623 -1.516E-04 1.491E-07 2.659E-05 ETOT 5 5.0862208914306 -2.133E-07 4.256E-10 8.603E-07 ETOT 6 5.0862208957162 4.286E-09 1.044E-12 1.680E-06 ETOT 7 5.0862208870544 -8.662E-09 6.660E-13 1.427E-09 At SCF step 7 vres2 = 1.43E-09 < tolvrs= 1.00E-08 =>converged. ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= -2.0000E-02; max= 6.6597E-13 0.0000 0.0000 0.0000 1 2.72363E-13 kpt; spin; max resid(k); each band: 4.29E-15 2.39E-15 1.30E-14 2.72E-13 8.90E-14 5.38E-14 1.68E-13 1.90E-13 -1.00E-01-1.00E-01 0.2500 0.0000 0.0000 1 1.69759E-13 kpt; spin; max resid(k); each band: 1.21E-15 9.43E-15 3.37E-15 1.70E-13 1.51E-13 9.44E-14 1.10E-13 5.05E-14 -1.00E-01-1.00E-01 0.5000 0.0000 0.0000 1 6.65969E-13 kpt; spin; max resid(k); each band: 6.08E-15 2.94E-14 4.37E-14 4.36E-14 1.20E-13 1.01E-13 3.15E-15 6.66E-13 -1.00E-01-1.00E-01 -0.2500 0.0000 0.0000 1 1.71221E-13 kpt; spin; max resid(k); each band: 1.08E-15 9.45E-15 3.67E-15 1.71E-13 1.64E-13 8.48E-14 1.10E-13 5.01E-14 -1.00E-01-1.00E-01 0.0000 0.2500 0.0000 1 6.44221E-14 kpt; spin; max resid(k); each band: 1.07E-14 5.52E-15 2.51E-15 3.25E-14 4.24E-14 6.44E-14 4.75E-14 5.47E-14 -1.00E-01-1.00E-01 0.2500 0.2500 0.0000 1 1.64619E-13 kpt; spin; max resid(k); each band: 2.00E-15 6.49E-15 4.68E-14 2.27E-14 1.55E-13 1.35E-13 1.65E-13 7.31E-14 -1.00E-01-1.00E-01 0.5000 0.2500 0.0000 1 1.90762E-13 kpt; spin; max resid(k); each band: 1.91E-15 8.11E-15 3.36E-14 2.57E-14 1.91E-13 1.42E-13 1.63E-13 7.42E-14 -1.00E-01-1.00E-01 -0.2500 0.2500 0.0000 1 1.15951E-13 kpt; spin; max resid(k); each band: 7.77E-15 5.86E-15 1.21E-14 3.20E-14 4.83E-14 1.16E-13 3.26E-14 5.41E-14 -1.00E-01-1.00E-01 0.0000 0.5000 0.0000 1 9.89973E-14 kpt; spin; max resid(k); each band: 1.34E-14 1.38E-14 3.88E-15 2.80E-15 6.47E-14 5.57E-14 2.53E-14 9.90E-14 -1.00E-01-1.00E-01 0.2500 0.5000 0.0000 1 2.49510E-13 kpt; spin; max resid(k); each band: 1.67E-14 6.26E-14 1.90E-14 1.04E-14 2.91E-14 2.50E-13 9.13E-14 2.62E-14 -1.00E-01-1.00E-01 0.5000 0.5000 0.0000 1 2.36780E-13 kpt; spin; max resid(k); each band: 1.86E-14 1.11E-14 1.63E-15 3.18E-15 7.71E-14 4.31E-14 2.37E-13 5.95E-14 -1.00E-01-1.00E-01 -0.2500 0.5000 0.0000 1 8.65538E-14 kpt; spin; max resid(k); each band: 1.17E-14 6.99E-14 2.38E-14 8.74E-15 2.72E-14 4.06E-14 8.66E-14 2.62E-14 -1.00E-01-1.00E-01 0.0000 -0.2500 0.0000 1 1.28286E-13 kpt; spin; max resid(k); each band: 1.29E-14 8.07E-15 3.34E-15 3.13E-14 1.28E-13 1.26E-13 4.70E-14 5.63E-14 -1.00E-01-1.00E-01 0.2500 -0.2500 0.0000 1 1.46912E-13 kpt; spin; max resid(k); each band: 1.03E-14 6.45E-15 1.74E-14 3.12E-14 1.47E-13 1.39E-13 3.19E-14 5.37E-14 -1.00E-01-1.00E-01 0.5000 -0.2500 0.0000 1 1.93367E-13 kpt; spin; max resid(k); each band: 1.50E-15 8.44E-15 3.36E-14 2.77E-14 1.93E-13 1.45E-13 1.65E-13 6.35E-14 -1.00E-01-1.00E-01 -0.2500 -0.2500 0.0000 1 1.50494E-13 kpt; spin; max resid(k); each band: 1.55E-15 6.87E-15 4.82E-14 2.45E-14 1.50E-13 1.30E-13 1.22E-13 6.45E-14 -1.00E-01-1.00E-01 0.0000 0.0000 0.2500 1 7.32075E-14 kpt; spin; max resid(k); each band: 3.64E-15 9.10E-16 2.43E-15 6.61E-14 1.70E-14 3.75E-14 6.36E-14 7.32E-14 -1.00E-01-1.00E-01 0.2500 0.0000 0.2500 1 1.76165E-13 kpt; spin; max resid(k); each band: 1.09E-15 1.34E-15 3.52E-14 1.32E-13 1.25E-13 3.57E-14 1.76E-13 1.03E-13 -1.00E-01-1.00E-01 0.5000 0.0000 0.2500 1 1.15311E-13 kpt; spin; max resid(k); each band: 2.72E-15 5.53E-15 3.77E-14 3.32E-14 1.15E-13 1.02E-13 8.15E-14 5.39E-14 -1.00E-01-1.00E-01 -0.2500 0.0000 0.2500 1 1.76080E-13 kpt; spin; max resid(k); each band: 1.50E-15 1.02E-14 3.39E-14 1.44E-13 1.27E-13 3.54E-14 1.76E-13 1.03E-13 -1.00E-01-1.00E-01 0.0000 0.2500 0.2500 1 7.69396E-14 kpt; spin; max resid(k); each band: 1.10E-14 1.34E-14 3.15E-14 5.03E-14 4.46E-14 7.69E-14 5.69E-14 3.48E-14 -1.00E-01-1.00E-01 0.2500 0.2500 0.2500 1 4.61040E-13 kpt; spin; max resid(k); each band: 1.92E-14 3.48E-14 1.09E-13 9.52E-14 7.79E-14 1.77E-14 7.50E-14 4.61E-13 -1.00E-01-1.00E-01 0.5000 0.2500 0.2500 1 4.08744E-13 kpt; spin; max resid(k); each band: 2.68E-15 6.52E-15 9.01E-14 1.19E-13 6.64E-14 2.06E-14 3.09E-13 4.09E-13 -1.00E-01-1.00E-01 -0.2500 0.2500 0.2500 1 7.64825E-14 kpt; spin; max resid(k); each band: 1.08E-14 1.32E-14 2.94E-14 5.17E-14 5.13E-14 7.65E-14 4.35E-14 2.92E-14 -1.00E-01-1.00E-01 0.0000 0.5000 0.2500 1 1.51465E-13 kpt; spin; max resid(k); each band: 1.30E-14 5.07E-15 2.29E-14 2.65E-14 1.51E-13 3.11E-14 2.68E-14 3.75E-14 -1.00E-01-1.00E-01 0.2500 0.5000 0.2500 1 1.91197E-13 kpt; spin; max resid(k); each band: 1.80E-14 1.60E-14 5.69E-14 1.17E-13 8.29E-14 1.47E-13 1.91E-13 6.46E-14 -1.00E-01-1.00E-01 0.5000 0.5000 0.2500 1 2.15795E-13 kpt; spin; max resid(k); each band: 1.32E-14 1.37E-14 3.36E-14 2.41E-14 1.42E-13 3.68E-14 2.16E-13 2.79E-14 -1.00E-01-1.00E-01 -0.2500 0.5000 0.2500 1 1.81267E-13 kpt; spin; max resid(k); each band: 1.30E-14 1.36E-14 5.66E-14 1.22E-13 8.35E-14 1.48E-13 1.81E-13 6.53E-14 -1.00E-01-1.00E-01 0.0000 -0.2500 0.2500 1 7.70762E-14 kpt; spin; max resid(k); each band: 1.38E-14 1.67E-14 3.26E-14 4.97E-14 4.33E-14 7.71E-14 5.74E-14 3.50E-14 -1.00E-01-1.00E-01 0.2500 -0.2500 0.2500 1 7.60446E-14 kpt; spin; max resid(k); each band: 1.38E-14 1.69E-14 3.02E-14 5.15E-14 5.02E-14 7.60E-14 4.28E-14 2.97E-14 -1.00E-01-1.00E-01 0.5000 -0.2500 0.2500 1 4.03887E-13 kpt; spin; max resid(k); each band: 3.26E-15 7.74E-15 8.66E-14 1.24E-13 6.32E-14 2.06E-14 3.12E-13 4.04E-13 -1.00E-01-1.00E-01 -0.2500 -0.2500 0.2500 1 4.52988E-13 kpt; spin; max resid(k); each band: 3.76E-15 4.17E-14 1.06E-13 1.01E-13 7.42E-14 1.73E-14 7.60E-14 4.53E-13 -1.00E-01-1.00E-01 0.0000 0.0000 0.5000 1 5.36034E-14 kpt; spin; max resid(k); each band: 6.57E-16 4.35E-15 1.69E-14 1.62E-14 2.21E-14 4.35E-14 2.95E-14 5.36E-14 -1.00E-01-1.00E-01 0.2500 0.0000 0.5000 1 1.28079E-13 kpt; spin; max resid(k); each band: 1.75E-15 7.98E-15 8.68E-14 7.50E-14 3.98E-14 3.21E-14 1.28E-13 1.21E-13 -1.00E-01-1.00E-01 0.5000 0.0000 0.5000 1 1.06743E-13 kpt; spin; max resid(k); each band: 1.53E-14 1.77E-14 3.82E-14 3.15E-14 3.78E-14 3.70E-14 1.07E-13 9.09E-14 -1.00E-01-1.00E-01 -0.2500 0.0000 0.5000 1 1.27524E-13 kpt; spin; max resid(k); each band: 6.66E-15 1.29E-14 7.59E-14 8.32E-14 3.64E-14 3.58E-14 1.21E-13 1.28E-13 -1.00E-01-1.00E-01 0.0000 0.2500 0.5000 1 1.63078E-13 kpt; spin; max resid(k); each band: 1.22E-14 1.46E-14 1.58E-13 1.63E-13 5.64E-14 4.28E-14 7.58E-14 4.65E-14 -1.00E-01-1.00E-01 0.2500 0.2500 0.5000 1 1.20770E-13 kpt; spin; max resid(k); each band: 2.01E-14 1.85E-14 8.68E-14 6.33E-14 1.21E-13 1.14E-13 1.17E-13 1.19E-13 -1.00E-01-1.00E-01 0.5000 0.2500 0.5000 1 1.30363E-13 kpt; spin; max resid(k); each band: 2.25E-14 3.04E-15 4.39E-14 7.37E-14 1.20E-13 1.02E-13 1.30E-13 9.20E-14 -1.00E-01-1.00E-01 -0.2500 0.2500 0.5000 1 1.46031E-13 kpt; spin; max resid(k); each band: 1.46E-14 1.28E-14 1.46E-13 1.45E-13 6.28E-14 4.58E-14 6.05E-14 6.96E-14 -1.00E-01-1.00E-01 0.0000 0.5000 0.5000 1 4.33534E-14 kpt; spin; max resid(k); each band: 1.64E-14 1.38E-14 3.09E-14 3.93E-14 3.65E-14 3.51E-14 4.34E-14 3.78E-14 -1.00E-01-1.00E-01 0.2500 0.5000 0.5000 1 1.39759E-13 kpt; spin; max resid(k); each band: 9.06E-15 2.32E-15 1.07E-13 1.32E-13 7.28E-14 7.68E-14 1.20E-13 1.40E-13 -1.00E-01-1.00E-01 0.5000 0.5000 0.5000 1 4.75076E-14 kpt; spin; max resid(k); each band: 1.16E-14 2.57E-14 4.75E-14 4.23E-14 4.29E-14 3.99E-14 2.42E-14 2.09E-14 -1.00E-01-1.00E-01 -0.2500 0.5000 0.5000 1 1.37160E-13 kpt; spin; max resid(k); each band: 1.25E-14 8.50E-15 1.16E-13 1.08E-13 8.96E-14 7.24E-14 1.37E-13 1.20E-13 -1.00E-01-1.00E-01 0.0000 -0.2500 0.5000 1 1.61844E-13 kpt; spin; max resid(k); each band: 1.97E-14 1.12E-14 1.60E-13 1.62E-13 5.19E-14 4.82E-14 6.11E-14 7.24E-14 -1.00E-01-1.00E-01 0.2500 -0.2500 0.5000 1 1.55480E-13 kpt; spin; max resid(k); each band: 1.19E-14 1.95E-14 1.47E-13 1.55E-13 5.28E-14 5.40E-14 6.47E-14 6.12E-14 -1.00E-01-1.00E-01 0.5000 -0.2500 0.5000 1 1.21431E-13 kpt; spin; max resid(k); each band: 2.17E-14 4.17E-15 6.59E-14 5.34E-14 1.07E-13 1.08E-13 1.21E-13 1.00E-13 -1.00E-01-1.00E-01 -0.2500 -0.2500 0.5000 1 1.34439E-13 kpt; spin; max resid(k); each band: 1.61E-14 4.39E-15 6.81E-14 8.86E-14 1.09E-13 1.17E-13 1.06E-13 1.34E-13 -1.00E-01-1.00E-01 Thirteen components of 2nd-order total energy (hartree) are 1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions kin0= 1.11885165E+01 eigvalue= 1.11616314E+00 local= -4.64292140E-01 4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs loc psp = -2.28276334E+01 Hartree= 1.63001519E+00 xc= -8.88824752E-01 note that "loc psp" includes a xc core correction that could be resolved 7,8,9: eventually, occupation + non-local contributions edocc= 1.70620766E+00 enl0= 3.90842431E-02 enl1= -5.82610827E+00 1-9 gives the relaxation energy (to be shifted if some occ is /=2.0) erelax= -1.43268718E+01 10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald fr.local= 1.24380029E+01 fr.nonlo= 2.61816135E+00 Ewald= 5.46030299E+00 13,14 Frozen wf xc core corrections (1) and (2) frxc 1 = -2.01062854E+00 frxc 2 = 9.07253996E-01 Resulting in : 2DEtotal= 0.5086220887E+01 Ha. Also 2DEtotal= 0.138403108954E+03 eV (2DErelax= -1.4326871823E+01 Ha. 2DEnonrelax= 1.9413092710E+01 Ha) ( non-var. 2DEtotal : 5.0862218854E+00 Ha) -------------------------------------------------------------------------------- Perturbation wavevector (in red.coord.) 0.500000 0.000000 0.000000 Perturbation : displacement of atom 1 along direction 3 Found 2 symmetries that leave the perturbation invariant. symkpt : the number of k-points, thanks to the symmetries, is reduced to 40 . -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t90o_DS1_WFK - newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 4 88 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 5 88 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 6 89 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 7 89 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 8 88 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 9 86 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 10 89 - newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 11 98 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 12 95 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 13 82 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 14 95 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 15 95 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 16 91 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 17 91 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 18 95 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 19 82 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 20 91 - newkpt: read input wf with ikpt,npw= 9 52, make ikpt,npw= 21 104 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 22 94 - newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 23 84 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 24 94 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 25 94 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 26 90 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 27 90 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 28 94 - newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 29 84 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 30 90 - newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 31 98 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 32 95 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 33 82 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 34 95 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 35 95 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 36 91 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 37 91 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 38 95 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 39 82 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 40 91 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t90o_DS1_WFK - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 1 86 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88 - newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 3 97 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 4 88 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 5 89 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 6 88 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 7 88 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 8 89 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 9 86 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 10 89 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 11 82 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 12 95 - newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 13 98 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 14 95 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 15 91 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 16 95 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 17 95 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 18 91 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 19 82 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 20 91 - newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 21 84 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 22 94 - newkpt: read input wf with ikpt,npw= 9 52, make ikpt,npw= 23 104 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 24 94 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 25 90 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 26 94 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 27 94 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 28 90 - newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 29 84 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 30 90 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 31 82 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 32 95 - newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 33 98 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 34 95 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 35 91 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 36 95 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 37 95 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 38 91 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 39 82 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 40 91 dfpt_looppert : total number of electrons, from k and k+q fully or partially occupied states are 8.000000E+00 and 8.000000E+00. Initialisation of the first-order wave-functions : ireadwf= 0 P newkpt: treating 10 bands with npw= 86 for ikpt= 1 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 2 by node 0 P newkpt: treating 10 bands with npw= 97 for ikpt= 3 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 4 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 5 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 6 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 7 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 8 by node 0 P newkpt: treating 10 bands with npw= 86 for ikpt= 9 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 10 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 11 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 12 by node 0 P newkpt: treating 10 bands with npw= 98 for ikpt= 13 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 14 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 15 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 16 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 17 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 18 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 19 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 20 by node 0 P newkpt: treating 10 bands with npw= 84 for ikpt= 21 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 22 by node 0 P newkpt: treating 10 bands with npw= 104 for ikpt= 23 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 24 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 25 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 26 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 27 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 28 by node 0 P newkpt: treating 10 bands with npw= 84 for ikpt= 29 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 30 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 31 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 32 by node 0 P newkpt: treating 10 bands with npw= 98 for ikpt= 33 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 34 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 35 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 36 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 37 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 38 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 39 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 40 by node 0 iter 2DEtotal(Ha) deltaE(Ha) residm vres2 -ETOT 1 32.388665591479 -3.422E+01 8.772E-02 1.491E+03 ETOT 2 21.196607250036 -1.119E+01 1.268E-02 4.574E+01 ETOT 3 20.849144439042 -3.475E-01 4.326E-04 6.711E-02 ETOT 4 20.848579973856 -5.645E-04 4.905E-07 7.071E-04 ETOT 5 20.848574286093 -5.688E-06 3.500E-09 4.745E-06 ETOT 6 20.848574254249 -3.184E-08 2.221E-11 1.236E-08 ETOT 7 20.848574254160 -8.934E-11 1.293E-13 8.880E-10 At SCF step 7 vres2 = 8.88E-10 < tolvrs= 1.00E-08 =>converged. ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= -2.0000E-02; max= 1.2931E-13 0.0000 0.0000 0.0000 1 3.46162E-14 kpt; spin; max resid(k); each band: 3.46E-14 8.46E-15 1.22E-16 5.76E-15 2.63E-14 8.50E-15 1.05E-14 7.03E-15 -1.00E-01-1.00E-01 0.2500 0.0000 0.0000 1 8.52671E-14 kpt; spin; max resid(k); each band: 2.61E-15 7.30E-15 4.79E-15 6.56E-15 1.35E-14 8.53E-14 1.26E-15 2.16E-14 -1.00E-01-1.00E-01 0.5000 0.0000 0.0000 1 4.74895E-14 kpt; spin; max resid(k); each band: 3.38E-14 2.32E-14 4.75E-14 1.13E-14 2.23E-14 1.84E-15 1.21E-14 3.70E-14 -1.00E-01-1.00E-01 -0.2500 0.0000 0.0000 1 8.52671E-14 kpt; spin; max resid(k); each band: 2.78E-15 7.30E-15 4.78E-15 6.52E-15 1.38E-14 8.53E-14 1.25E-15 2.35E-14 -1.00E-01-1.00E-01 0.0000 0.2500 0.0000 1 5.57728E-14 kpt; spin; max resid(k); each band: 2.41E-14 1.29E-14 2.50E-14 1.24E-14 8.88E-15 3.42E-14 4.01E-15 5.58E-14 -1.00E-01-1.00E-01 0.2500 0.2500 0.0000 1 4.40013E-14 kpt; spin; max resid(k); each band: 5.08E-15 1.60E-14 3.33E-14 4.40E-14 2.05E-14 4.14E-14 9.51E-15 1.42E-14 -1.00E-01-1.00E-01 0.5000 0.2500 0.0000 1 4.39899E-14 kpt; spin; max resid(k); each band: 4.54E-15 1.60E-14 3.65E-14 4.40E-14 1.48E-14 4.14E-14 9.51E-15 1.24E-14 -1.00E-01-1.00E-01 -0.2500 0.2500 0.0000 1 5.57674E-14 kpt; spin; max resid(k); each band: 2.46E-14 1.29E-14 3.52E-15 1.24E-14 7.68E-15 3.42E-14 5.55E-15 5.58E-14 -1.00E-01-1.00E-01 0.0000 0.5000 0.0000 1 4.34232E-14 kpt; spin; max resid(k); each band: 1.24E-14 2.20E-14 2.22E-14 4.32E-14 5.43E-15 1.51E-14 2.78E-15 4.34E-14 -1.00E-01-1.00E-01 0.2500 0.5000 0.0000 1 4.44319E-14 kpt; spin; max resid(k); each band: 3.43E-14 3.78E-14 4.44E-14 6.82E-15 7.97E-15 9.64E-15 1.96E-14 2.46E-14 -1.00E-01-1.00E-01 0.0000 0.0000 0.2500 1 6.41875E-14 kpt; spin; max resid(k); each band: 3.33E-14 8.06E-15 5.58E-15 6.42E-14 2.13E-14 2.46E-14 8.97E-15 2.09E-14 -1.00E-01-1.00E-01 0.2500 0.0000 0.2500 1 4.40676E-14 kpt; spin; max resid(k); each band: 4.06E-14 5.89E-15 1.21E-14 9.64E-15 1.08E-14 2.23E-14 4.41E-14 2.96E-14 -1.00E-01-1.00E-01 0.5000 0.0000 0.2500 1 1.29307E-13 kpt; spin; max resid(k); each band: 4.77E-14 1.47E-14 3.27E-14 5.31E-14 3.23E-14 2.72E-14 1.29E-13 4.38E-14 -1.00E-01-1.00E-01 -0.2500 0.0000 0.2500 1 5.15779E-14 kpt; spin; max resid(k); each band: 4.00E-14 5.86E-15 1.18E-14 9.80E-15 1.13E-14 1.91E-14 5.16E-14 2.90E-14 -1.00E-01-1.00E-01 0.0000 0.2500 0.2500 1 3.58022E-14 kpt; spin; max resid(k); each band: 4.73E-15 1.01E-14 6.76E-15 9.70E-15 1.77E-14 3.58E-14 1.04E-14 2.13E-14 -1.00E-01-1.00E-01 0.2500 0.2500 0.2500 1 7.07721E-14 kpt; spin; max resid(k); each band: 1.10E-14 9.26E-15 6.51E-15 2.08E-14 9.32E-15 7.08E-14 4.02E-14 2.49E-14 -1.00E-01-1.00E-01 0.5000 0.2500 0.2500 1 7.12726E-14 kpt; spin; max resid(k); each band: 1.06E-14 9.25E-15 6.33E-15 2.04E-14 9.29E-15 7.13E-14 3.55E-14 2.62E-14 -1.00E-01-1.00E-01 -0.2500 0.2500 0.2500 1 3.42480E-14 kpt; spin; max resid(k); each band: 4.72E-15 1.00E-14 6.80E-15 9.89E-15 1.67E-14 3.42E-14 7.66E-15 2.15E-14 -1.00E-01-1.00E-01 0.0000 0.5000 0.2500 1 3.56674E-14 kpt; spin; max resid(k); each band: 3.37E-14 2.82E-14 3.57E-14 5.16E-15 5.18E-15 2.07E-14 6.89E-15 3.00E-14 -1.00E-01-1.00E-01 0.2500 0.5000 0.2500 1 3.65842E-14 kpt; spin; max resid(k); each band: 3.55E-14 9.38E-15 1.67E-14 1.35E-14 1.60E-14 3.66E-14 1.09E-14 3.50E-14 -1.00E-01-1.00E-01 0.0000 0.0000 0.5000 1 4.14297E-14 kpt; spin; max resid(k); each band: 1.39E-14 4.14E-14 2.51E-15 1.62E-14 6.32E-15 3.72E-15 4.40E-15 5.15E-15 -1.00E-01-1.00E-01 0.2500 0.0000 0.5000 1 6.16181E-14 kpt; spin; max resid(k); each band: 4.97E-15 6.16E-14 1.67E-14 5.48E-14 1.26E-14 3.18E-14 4.24E-14 1.66E-14 -1.00E-01-1.00E-01 0.5000 0.0000 0.5000 1 4.68641E-14 kpt; spin; max resid(k); each band: 1.02E-14 2.05E-14 2.03E-14 3.82E-14 1.37E-14 1.48E-14 2.63E-14 4.69E-14 -1.00E-01-1.00E-01 -0.2500 0.0000 0.5000 1 6.16251E-14 kpt; spin; max resid(k); each band: 6.16E-14 4.97E-15 5.48E-14 1.67E-14 3.17E-14 1.26E-14 1.88E-14 2.29E-14 -1.00E-01-1.00E-01 0.0000 0.2500 0.5000 1 4.98275E-14 kpt; spin; max resid(k); each band: 4.98E-14 5.83E-15 2.05E-14 1.88E-14 9.57E-15 1.73E-14 4.29E-14 8.58E-15 -1.00E-01-1.00E-01 0.2500 0.2500 0.5000 1 7.59980E-14 kpt; spin; max resid(k); each band: 9.94E-15 1.09E-14 9.96E-15 8.59E-15 1.96E-14 7.60E-14 4.13E-14 3.89E-14 -1.00E-01-1.00E-01 0.5000 0.2500 0.5000 1 7.60230E-14 kpt; spin; max resid(k); each band: 9.94E-15 1.09E-14 9.96E-15 8.59E-15 1.96E-14 7.60E-14 4.12E-14 3.89E-14 -1.00E-01-1.00E-01 -0.2500 0.2500 0.5000 1 4.98301E-14 kpt; spin; max resid(k); each band: 5.83E-15 4.98E-14 1.88E-14 2.06E-14 1.73E-14 9.57E-15 8.58E-15 4.29E-14 -1.00E-01-1.00E-01 0.0000 0.5000 0.5000 1 4.21795E-14 kpt; spin; max resid(k); each band: 3.40E-14 6.41E-15 9.60E-15 4.22E-14 3.27E-14 1.16E-14 1.13E-14 2.23E-15 -1.00E-01-1.00E-01 0.2500 0.5000 0.5000 1 6.40515E-14 kpt; spin; max resid(k); each band: 1.65E-14 6.90E-15 6.41E-14 9.61E-15 2.09E-14 6.15E-15 5.61E-14 2.39E-15 -1.00E-01-1.00E-01 0.0000 0.0000 -0.2500 1 6.23055E-14 kpt; spin; max resid(k); each band: 3.34E-14 8.07E-15 5.58E-15 6.23E-14 2.14E-14 2.46E-14 9.05E-15 2.10E-14 -1.00E-01-1.00E-01 0.2500 0.0000 -0.2500 1 4.34947E-14 kpt; spin; max resid(k); each band: 4.00E-14 5.85E-15 1.18E-14 9.78E-15 1.12E-14 1.92E-14 4.35E-14 2.92E-14 -1.00E-01-1.00E-01 0.5000 0.0000 -0.2500 1 5.97036E-14 kpt; spin; max resid(k); each band: 4.76E-14 1.47E-14 3.28E-14 5.29E-14 3.30E-14 2.69E-14 5.97E-14 4.04E-14 -1.00E-01-1.00E-01 -0.2500 0.0000 -0.2500 1 5.38361E-14 kpt; spin; max resid(k); each band: 4.06E-14 5.89E-15 1.21E-14 9.63E-15 1.07E-14 2.24E-14 5.38E-14 3.01E-14 -1.00E-01-1.00E-01 0.0000 0.2500 -0.2500 1 3.39559E-14 kpt; spin; max resid(k); each band: 4.72E-15 1.00E-14 6.81E-15 9.84E-15 1.66E-14 3.40E-14 7.56E-15 2.15E-14 -1.00E-01-1.00E-01 0.2500 0.2500 -0.2500 1 7.13889E-14 kpt; spin; max resid(k); each band: 1.08E-14 9.22E-15 6.32E-15 2.02E-14 9.30E-15 7.14E-14 3.56E-14 2.73E-14 -1.00E-01-1.00E-01 0.5000 0.2500 -0.2500 1 7.09288E-14 kpt; spin; max resid(k); each band: 1.11E-14 9.24E-15 6.51E-15 2.06E-14 9.34E-15 7.09E-14 4.02E-14 2.61E-14 -1.00E-01-1.00E-01 -0.2500 0.2500 -0.2500 1 3.55165E-14 kpt; spin; max resid(k); each band: 4.73E-15 1.01E-14 6.77E-15 9.65E-15 1.76E-14 3.55E-14 1.03E-14 2.13E-14 -1.00E-01-1.00E-01 0.0000 0.5000 -0.2500 1 3.57813E-14 kpt; spin; max resid(k); each band: 3.36E-14 2.82E-14 3.58E-14 5.16E-15 5.16E-15 2.11E-14 6.98E-15 3.01E-14 -1.00E-01-1.00E-01 0.2500 0.5000 -0.2500 1 3.67936E-14 kpt; spin; max resid(k); each band: 3.56E-14 9.39E-15 1.67E-14 1.36E-14 1.60E-14 3.68E-14 1.08E-14 3.56E-14 -1.00E-01-1.00E-01 Thirteen components of 2nd-order total energy (hartree) are 1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions kin0= 3.12511498E+01 eigvalue= 3.03088005E+00 local= -1.69431642E+00 4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs loc psp = -7.45777309E+01 Hartree= 8.78232932E+00 xc= -3.24218182E+00 note that "loc psp" includes a xc core correction that could be resolved 7,8,9: eventually, occupation + non-local contributions edocc= 7.19820814E+00 enl0= 4.29496081E-01 enl1= -1.69333987E+01 1-9 gives the relaxation energy (to be shifted if some occ is /=2.0) erelax= -4.57555645E+01 10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald fr.local= 3.29837567E+01 fr.nonlo= 6.80566547E+00 Ewald= 2.97876712E+01 13,14 Frozen wf xc core corrections (1) and (2) frxc 1 = -5.10455309E+00 frxc 2 = 2.13159845E+00 Resulting in : 2DEtotal= 0.2084857425E+02 Ha. Also 2DEtotal= 0.567318556964E+03 eV (2DErelax= -4.5755564495E+01 Ha. 2DEnonrelax= 6.6604138749E+01 Ha) ( non-var. 2DEtotal : 2.0848573948E+01 Ha) -------------------------------------------------------------------------------- Perturbation wavevector (in red.coord.) 0.500000 0.000000 0.000000 Perturbation : displacement of atom 2 along direction 1 Found 2 symmetries that leave the perturbation invariant. symkpt : the number of k-points, thanks to the symmetries, is reduced to 48 . -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t90o_DS1_WFK - newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 4 88 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 5 88 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 6 89 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 7 89 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 8 88 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 9 86 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 10 89 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 11 86 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 12 89 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 13 88 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 14 88 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 15 89 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 16 89 - newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 17 98 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 18 95 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 19 82 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 20 95 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 21 95 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 22 91 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 23 91 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 24 95 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 25 82 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 26 91 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 27 82 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 28 91 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 29 95 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 30 95 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 31 91 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 32 91 - newkpt: read input wf with ikpt,npw= 9 52, make ikpt,npw= 33 104 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 34 94 - newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 35 84 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 36 94 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 37 94 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 38 90 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 39 90 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 40 94 - newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 41 84 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 42 90 - newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 43 84 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 44 90 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 45 94 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 46 94 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 47 90 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 48 90 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t90o_DS1_WFK - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 1 86 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88 - newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 3 97 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 4 88 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 5 89 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 6 88 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 7 88 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 8 89 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 9 86 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 10 89 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 11 86 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 12 89 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 13 89 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 14 89 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 15 88 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 16 88 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 17 82 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 18 95 - newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 19 98 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 20 95 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 21 91 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 22 95 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 23 95 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 24 91 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 25 82 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 26 91 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 27 82 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 28 91 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 29 91 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 30 91 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 31 95 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 32 95 - newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 33 84 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 34 94 - newkpt: read input wf with ikpt,npw= 9 52, make ikpt,npw= 35 104 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 36 94 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 37 90 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 38 94 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 39 94 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 40 90 - newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 41 84 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 42 90 - newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 43 84 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 44 90 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 45 90 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 46 90 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 47 94 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 48 94 dfpt_looppert : total number of electrons, from k and k+q fully or partially occupied states are 8.000000E+00 and 8.000000E+00. Initialisation of the first-order wave-functions : ireadwf= 0 P newkpt: treating 10 bands with npw= 86 for ikpt= 1 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 2 by node 0 P newkpt: treating 10 bands with npw= 97 for ikpt= 3 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 4 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 5 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 6 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 7 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 8 by node 0 P newkpt: treating 10 bands with npw= 86 for ikpt= 9 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 10 by node 0 P newkpt: treating 10 bands with npw= 86 for ikpt= 11 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 12 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 13 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 14 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 15 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 16 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 17 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 18 by node 0 P newkpt: treating 10 bands with npw= 98 for ikpt= 19 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 20 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 21 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 22 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 23 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 24 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 25 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 26 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 27 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 28 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 29 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 30 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 31 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 32 by node 0 P newkpt: treating 10 bands with npw= 84 for ikpt= 33 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 34 by node 0 P newkpt: treating 10 bands with npw= 104 for ikpt= 35 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 36 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 37 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 38 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 39 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 40 by node 0 P newkpt: treating 10 bands with npw= 84 for ikpt= 41 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 42 by node 0 P newkpt: treating 10 bands with npw= 84 for ikpt= 43 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 44 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 45 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 46 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 47 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 48 by node 0 iter 2DEtotal(Ha) deltaE(Ha) residm vres2 -ETOT 1 424.74566826012 3.831E+02 1.319E-01 8.589E+04 ETOT 2 767.07858173608 3.423E+02 2.555E-01 1.512E+05 ETOT 3 16.395862409162 -7.507E+02 7.567E-02 6.486E+02 ETOT 4 11.786543095668 -4.609E+00 4.256E-04 1.138E+01 ETOT 5 11.610538559318 -1.760E-01 1.067E-05 2.932E-01 ETOT 6 11.609103515396 -1.435E-03 2.426E-07 2.751E-04 ETOT 7 11.609101202983 -2.312E-06 7.659E-10 1.568E-05 ETOT 8 11.609101074896 -1.281E-07 3.920E-11 1.036E-07 ETOT 9 11.609101074461 -4.351E-10 2.670E-13 1.853E-09 At SCF step 9 vres2 = 1.85E-09 < tolvrs= 1.00E-08 =>converged. ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= -2.0000E-02; max= 2.6702E-13 0.0000 0.0000 0.0000 1 1.43147E-13 kpt; spin; max resid(k); each band: 5.82E-14 1.48E-14 1.43E-13 7.69E-14 7.43E-14 3.03E-14 2.83E-14 4.06E-14 -1.00E-01-1.00E-01 0.2500 0.0000 0.0000 1 1.34551E-13 kpt; spin; max resid(k); each band: 1.31E-14 9.63E-15 1.92E-14 3.32E-14 1.35E-13 8.36E-14 5.97E-14 5.39E-14 -1.00E-01-1.00E-01 0.5000 0.0000 0.0000 1 1.97468E-13 kpt; spin; max resid(k); each band: 2.96E-14 4.80E-15 9.53E-14 3.31E-14 1.97E-13 5.74E-14 5.34E-14 8.35E-14 -1.00E-01-1.00E-01 -0.2500 0.0000 0.0000 1 1.34570E-13 kpt; spin; max resid(k); each band: 1.31E-14 2.98E-14 1.92E-14 3.32E-14 1.35E-13 8.38E-14 5.97E-14 1.76E-14 -1.00E-01-1.00E-01 0.0000 0.2500 0.0000 1 6.54232E-14 kpt; spin; max resid(k); each band: 6.31E-15 6.54E-14 1.56E-14 4.65E-14 4.46E-14 5.09E-15 5.60E-14 2.23E-14 -1.00E-01-1.00E-01 0.2500 0.2500 0.0000 1 1.02762E-13 kpt; spin; max resid(k); each band: 2.78E-14 1.53E-14 1.76E-14 1.03E-13 4.12E-14 2.05E-14 2.34E-14 4.74E-14 -1.00E-01-1.00E-01 0.5000 0.2500 0.0000 1 6.21469E-14 kpt; spin; max resid(k); each band: 3.51E-14 1.47E-14 1.73E-14 1.49E-14 6.21E-14 9.53E-15 5.47E-14 5.18E-14 -1.00E-01-1.00E-01 -0.2500 0.2500 0.0000 1 7.72650E-14 kpt; spin; max resid(k); each band: 7.73E-14 1.42E-14 1.60E-14 4.35E-14 6.17E-14 3.67E-15 5.06E-14 4.63E-14 -1.00E-01-1.00E-01 0.0000 0.5000 0.0000 1 1.13219E-13 kpt; spin; max resid(k); each band: 1.68E-14 9.06E-15 2.74E-14 8.60E-14 4.25E-14 2.58E-14 5.00E-14 1.13E-13 -1.00E-01-1.00E-01 0.2500 0.5000 0.0000 1 1.20570E-13 kpt; spin; max resid(k); each band: 5.64E-15 2.08E-14 3.65E-14 2.43E-14 5.07E-14 1.21E-13 2.67E-14 6.53E-14 -1.00E-01-1.00E-01 0.5000 0.5000 0.0000 1 1.59010E-13 kpt; spin; max resid(k); each band: 3.05E-14 8.44E-15 3.98E-14 2.20E-14 3.41E-14 1.59E-13 8.97E-14 1.14E-13 -1.00E-01-1.00E-01 -0.2500 0.5000 0.0000 1 1.09333E-13 kpt; spin; max resid(k); each band: 5.64E-15 2.08E-14 3.65E-14 2.43E-14 5.07E-14 1.09E-13 2.70E-14 6.53E-14 -1.00E-01-1.00E-01 0.0000 -0.2500 0.0000 1 7.54381E-14 kpt; spin; max resid(k); each band: 6.31E-15 7.54E-14 1.56E-14 4.64E-14 4.46E-14 5.13E-15 5.60E-14 2.49E-14 -1.00E-01-1.00E-01 0.2500 -0.2500 0.0000 1 7.72706E-14 kpt; spin; max resid(k); each band: 7.73E-14 1.40E-14 1.60E-14 4.35E-14 6.17E-14 4.02E-15 5.06E-14 6.57E-14 -1.00E-01-1.00E-01 0.5000 -0.2500 0.0000 1 1.45063E-13 kpt; spin; max resid(k); each band: 3.51E-14 1.47E-14 1.73E-14 1.45E-13 6.21E-14 9.44E-15 5.47E-14 5.18E-14 -1.00E-01-1.00E-01 -0.2500 -0.2500 0.0000 1 1.05286E-13 kpt; spin; max resid(k); each band: 2.78E-14 1.53E-14 1.76E-14 1.05E-13 4.13E-14 2.00E-14 7.23E-14 4.74E-14 -1.00E-01-1.00E-01 0.0000 0.0000 0.2500 1 1.48677E-13 kpt; spin; max resid(k); each band: 5.56E-14 7.65E-15 1.75E-14 1.28E-13 4.80E-14 4.81E-14 1.49E-13 1.00E-13 -1.00E-01-1.00E-01 0.2500 0.0000 0.2500 1 6.10967E-14 kpt; spin; max resid(k); each band: 1.40E-14 8.29E-15 2.58E-14 3.19E-14 3.58E-14 5.11E-14 2.24E-14 6.11E-14 -1.00E-01-1.00E-01 0.5000 0.0000 0.2500 1 7.97768E-14 kpt; spin; max resid(k); each band: 4.31E-14 8.09E-15 6.27E-14 3.89E-14 1.28E-14 7.98E-14 2.35E-14 6.09E-14 -1.00E-01-1.00E-01 -0.2500 0.0000 0.2500 1 6.10673E-14 kpt; spin; max resid(k); each band: 1.40E-14 8.30E-15 2.58E-14 3.18E-14 3.58E-14 5.11E-14 2.24E-14 6.11E-14 -1.00E-01-1.00E-01 0.0000 0.2500 0.2500 1 7.09433E-14 kpt; spin; max resid(k); each band: 8.09E-15 7.64E-15 2.72E-14 5.25E-14 5.47E-14 5.38E-14 7.09E-14 6.60E-14 -1.00E-01-1.00E-01 0.2500 0.2500 0.2500 1 2.35524E-13 kpt; spin; max resid(k); each band: 1.20E-14 1.09E-14 4.58E-14 3.63E-14 1.80E-13 3.95E-14 5.86E-14 2.36E-13 -1.00E-01-1.00E-01 0.5000 0.2500 0.2500 1 7.28136E-14 kpt; spin; max resid(k); each band: 2.89E-14 1.05E-14 3.21E-14 2.87E-14 6.41E-14 3.90E-14 7.28E-14 4.10E-14 -1.00E-01-1.00E-01 -0.2500 0.2500 0.2500 1 8.62646E-14 kpt; spin; max resid(k); each band: 7.03E-15 1.32E-14 2.40E-14 5.38E-14 5.82E-14 3.85E-14 7.09E-14 8.63E-14 -1.00E-01-1.00E-01 0.0000 0.5000 0.2500 1 6.47648E-14 kpt; spin; max resid(k); each band: 7.78E-15 7.53E-15 1.43E-14 1.65E-14 3.05E-14 4.32E-14 5.19E-14 6.48E-14 -1.00E-01-1.00E-01 0.2500 0.5000 0.2500 1 1.34941E-13 kpt; spin; max resid(k); each band: 6.21E-15 1.29E-14 3.91E-14 3.38E-14 3.15E-14 3.42E-14 6.00E-14 1.35E-13 -1.00E-01-1.00E-01 0.5000 0.5000 0.2500 1 7.02657E-14 kpt; spin; max resid(k); each band: 7.27E-15 9.76E-15 1.64E-14 2.21E-14 3.27E-14 3.27E-14 5.33E-14 7.03E-14 -1.00E-01-1.00E-01 -0.2500 0.5000 0.2500 1 1.34954E-13 kpt; spin; max resid(k); each band: 6.20E-15 1.29E-14 3.91E-14 3.38E-14 3.15E-14 3.42E-14 6.00E-14 1.35E-13 -1.00E-01-1.00E-01 0.0000 -0.2500 0.2500 1 7.09432E-14 kpt; spin; max resid(k); each band: 8.09E-15 7.65E-15 2.72E-14 5.25E-14 5.47E-14 5.38E-14 7.09E-14 6.60E-14 -1.00E-01-1.00E-01 0.2500 -0.2500 0.2500 1 8.62855E-14 kpt; spin; max resid(k); each band: 7.03E-15 1.32E-14 2.40E-14 5.38E-14 5.82E-14 3.85E-14 7.09E-14 8.63E-14 -1.00E-01-1.00E-01 0.5000 -0.2500 0.2500 1 7.28054E-14 kpt; spin; max resid(k); each band: 2.89E-14 1.05E-14 3.21E-14 2.87E-14 6.41E-14 3.90E-14 7.28E-14 4.11E-14 -1.00E-01-1.00E-01 -0.2500 -0.2500 0.2500 1 2.35435E-13 kpt; spin; max resid(k); each band: 1.20E-14 1.09E-14 4.57E-14 3.63E-14 1.80E-13 3.95E-14 5.86E-14 2.35E-13 -1.00E-01-1.00E-01 0.0000 0.0000 0.5000 1 6.77799E-14 kpt; spin; max resid(k); each band: 2.10E-15 3.29E-14 6.42E-14 4.33E-14 3.06E-14 3.36E-14 6.78E-14 2.62E-14 -1.00E-01-1.00E-01 0.2500 0.0000 0.5000 1 2.67017E-13 kpt; spin; max resid(k); each band: 4.32E-15 8.37E-14 2.37E-14 4.42E-14 3.29E-14 3.54E-14 6.52E-14 2.67E-13 -1.00E-01-1.00E-01 0.5000 0.0000 0.5000 1 2.23220E-13 kpt; spin; max resid(k); each band: 1.18E-14 1.46E-14 2.20E-14 2.24E-14 3.03E-14 4.84E-14 8.85E-14 2.23E-13 -1.00E-01-1.00E-01 -0.2500 0.0000 0.5000 1 2.66858E-13 kpt; spin; max resid(k); each band: 8.38E-14 4.32E-15 4.42E-14 2.37E-14 3.54E-14 3.29E-14 2.67E-13 6.52E-14 -1.00E-01-1.00E-01 0.0000 0.2500 0.5000 1 1.01504E-13 kpt; spin; max resid(k); each band: 9.57E-15 6.78E-15 5.44E-14 3.45E-14 7.05E-14 5.69E-14 1.02E-13 1.98E-14 -1.00E-01-1.00E-01 0.2500 0.2500 0.5000 1 1.00246E-13 kpt; spin; max resid(k); each band: 8.56E-15 5.93E-15 5.39E-14 6.64E-14 4.32E-14 5.35E-14 1.18E-14 1.00E-13 -1.00E-01-1.00E-01 0.5000 0.2500 0.5000 1 1.74745E-13 kpt; spin; max resid(k); each band: 7.99E-15 4.71E-15 1.35E-14 7.65E-14 3.75E-14 3.07E-14 1.75E-13 1.48E-13 -1.00E-01-1.00E-01 -0.2500 0.2500 0.5000 1 1.76948E-13 kpt; spin; max resid(k); each band: 9.06E-15 8.42E-15 7.44E-14 5.41E-14 4.73E-14 5.12E-14 1.09E-13 1.77E-13 -1.00E-01-1.00E-01 0.0000 0.5000 0.5000 1 9.12787E-14 kpt; spin; max resid(k); each band: 7.10E-14 1.83E-14 2.25E-14 9.91E-15 9.13E-14 7.42E-14 5.01E-14 2.70E-14 -1.00E-01-1.00E-01 0.2500 0.5000 0.5000 1 4.59515E-14 kpt; spin; max resid(k); each band: 7.88E-15 9.24E-15 4.60E-14 2.81E-14 3.84E-14 1.37E-14 4.05E-14 2.36E-14 -1.00E-01-1.00E-01 0.5000 0.5000 0.5000 1 1.49119E-13 kpt; spin; max resid(k); each band: 1.01E-13 7.87E-15 1.49E-13 1.18E-14 1.08E-14 5.71E-15 3.05E-14 3.70E-14 -1.00E-01-1.00E-01 -0.2500 0.5000 0.5000 1 4.59549E-14 kpt; spin; max resid(k); each band: 9.23E-15 7.88E-15 2.81E-14 4.60E-14 1.37E-14 3.84E-14 2.36E-14 4.05E-14 -1.00E-01-1.00E-01 0.0000 -0.2500 0.5000 1 1.01559E-13 kpt; spin; max resid(k); each band: 6.78E-15 9.58E-15 3.45E-14 5.44E-14 5.69E-14 7.04E-14 1.98E-14 1.02E-13 -1.00E-01-1.00E-01 0.2500 -0.2500 0.5000 1 1.76919E-13 kpt; spin; max resid(k); each band: 8.42E-15 9.06E-15 5.41E-14 7.45E-14 5.12E-14 4.73E-14 1.77E-13 1.09E-13 -1.00E-01-1.00E-01 0.5000 -0.2500 0.5000 1 1.74740E-13 kpt; spin; max resid(k); each band: 4.71E-15 7.99E-15 7.65E-14 1.35E-14 3.07E-14 3.75E-14 1.48E-13 1.75E-13 -1.00E-01-1.00E-01 -0.2500 -0.2500 0.5000 1 1.00298E-13 kpt; spin; max resid(k); each band: 5.94E-15 8.56E-15 6.64E-14 5.39E-14 5.35E-14 4.32E-14 1.00E-13 1.18E-14 -1.00E-01-1.00E-01 Thirteen components of 2nd-order total energy (hartree) are 1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions kin0= 1.32315289E+01 eigvalue= 1.28196636E+00 local= -8.25452178E-01 4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs loc psp = -5.31660243E+01 Hartree= 1.51806498E+01 xc= -2.42545600E+00 note that "loc psp" includes a xc core correction that could be resolved 7,8,9: eventually, occupation + non-local contributions edocc= 3.47963942E+00 enl0= 8.77656595E-02 enl1= -6.85526966E+00 1-9 gives the relaxation energy (to be shifted if some occ is /=2.0) erelax= -3.00106520E+01 10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald fr.local= 1.24380029E+01 fr.nonlo= 2.61816135E+00 Ewald= 2.77402616E+01 13,14 Frozen wf xc core corrections (1) and (2) frxc 1 = -2.08392695E+00 frxc 2 = 9.07254158E-01 Resulting in : 2DEtotal= 0.1160910107E+02 Ha. Also 2DEtotal= 0.315899705607E+03 eV (2DErelax= -3.0010652039E+01 Ha. 2DEnonrelax= 4.1619753113E+01 Ha) ( non-var. 2DEtotal : 1.1609106130E+01 Ha) -------------------------------------------------------------------------------- Perturbation wavevector (in red.coord.) 0.500000 0.000000 0.000000 Perturbation : displacement of atom 2 along direction 2 Found 2 symmetries that leave the perturbation invariant. symkpt : the number of k-points, thanks to the symmetries, is reduced to 48 . -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t90o_DS1_WFK - newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 4 88 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 5 88 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 6 89 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 7 89 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 8 88 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 9 86 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 10 89 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 11 86 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 12 89 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 13 88 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 14 88 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 15 89 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 16 89 - newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 17 98 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 18 95 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 19 82 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 20 95 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 21 95 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 22 91 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 23 91 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 24 95 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 25 82 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 26 91 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 27 82 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 28 91 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 29 95 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 30 95 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 31 91 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 32 91 - newkpt: read input wf with ikpt,npw= 9 52, make ikpt,npw= 33 104 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 34 94 - newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 35 84 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 36 94 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 37 94 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 38 90 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 39 90 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 40 94 - newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 41 84 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 42 90 - newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 43 84 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 44 90 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 45 94 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 46 94 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 47 90 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 48 90 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t90o_DS1_WFK - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 1 86 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88 - newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 3 97 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 4 88 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 5 89 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 6 88 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 7 88 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 8 89 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 9 86 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 10 89 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 11 86 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 12 89 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 13 89 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 14 89 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 15 88 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 16 88 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 17 82 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 18 95 - newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 19 98 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 20 95 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 21 91 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 22 95 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 23 95 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 24 91 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 25 82 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 26 91 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 27 82 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 28 91 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 29 91 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 30 91 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 31 95 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 32 95 - newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 33 84 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 34 94 - newkpt: read input wf with ikpt,npw= 9 52, make ikpt,npw= 35 104 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 36 94 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 37 90 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 38 94 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 39 94 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 40 90 - newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 41 84 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 42 90 - newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 43 84 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 44 90 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 45 90 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 46 90 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 47 94 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 48 94 dfpt_looppert : total number of electrons, from k and k+q fully or partially occupied states are 8.000000E+00 and 8.000000E+00. Initialisation of the first-order wave-functions : ireadwf= 0 P newkpt: treating 10 bands with npw= 86 for ikpt= 1 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 2 by node 0 P newkpt: treating 10 bands with npw= 97 for ikpt= 3 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 4 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 5 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 6 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 7 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 8 by node 0 P newkpt: treating 10 bands with npw= 86 for ikpt= 9 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 10 by node 0 P newkpt: treating 10 bands with npw= 86 for ikpt= 11 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 12 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 13 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 14 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 15 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 16 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 17 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 18 by node 0 P newkpt: treating 10 bands with npw= 98 for ikpt= 19 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 20 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 21 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 22 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 23 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 24 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 25 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 26 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 27 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 28 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 29 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 30 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 31 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 32 by node 0 P newkpt: treating 10 bands with npw= 84 for ikpt= 33 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 34 by node 0 P newkpt: treating 10 bands with npw= 104 for ikpt= 35 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 36 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 37 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 38 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 39 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 40 by node 0 P newkpt: treating 10 bands with npw= 84 for ikpt= 41 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 42 by node 0 P newkpt: treating 10 bands with npw= 84 for ikpt= 43 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 44 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 45 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 46 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 47 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 48 by node 0 iter 2DEtotal(Ha) deltaE(Ha) residm vres2 -ETOT 1 6.0905427605884 -1.332E+01 6.444E-02 8.461E+01 ETOT 2 5.1922167545678 -8.983E-01 6.538E-04 9.379E+00 ETOT 3 5.0863728971032 -1.058E-01 3.665E-05 1.797E-02 ETOT 4 5.0862213317142 -1.516E-04 1.491E-07 2.657E-05 ETOT 5 5.0862211175642 -2.141E-07 4.256E-10 8.427E-07 ETOT 6 5.0862211218271 4.263E-09 1.311E-12 1.658E-06 ETOT 7 5.0862211132737 -8.553E-09 7.051E-13 1.374E-09 At SCF step 7 vres2 = 1.37E-09 < tolvrs= 1.00E-08 =>converged. ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= -2.0000E-02; max= 7.0509E-13 0.0000 0.0000 0.0000 1 2.68514E-13 kpt; spin; max resid(k); each band: 4.44E-15 2.34E-15 1.27E-14 2.69E-13 8.79E-14 3.95E-14 1.66E-13 1.87E-13 -1.00E-01-1.00E-01 0.2500 0.0000 0.0000 1 1.68386E-13 kpt; spin; max resid(k); each band: 1.19E-15 9.36E-15 3.33E-15 1.68E-13 1.48E-13 9.27E-14 1.08E-13 4.91E-14 -1.00E-01-1.00E-01 0.5000 0.0000 0.0000 1 7.05089E-13 kpt; spin; max resid(k); each band: 3.21E-15 2.91E-14 4.24E-14 4.35E-14 1.19E-13 1.00E-13 3.07E-15 7.05E-13 -1.00E-01-1.00E-01 -0.2500 0.0000 0.0000 1 1.68747E-13 kpt; spin; max resid(k); each band: 1.18E-15 9.39E-15 3.62E-15 1.69E-13 1.62E-13 8.28E-14 1.08E-13 4.90E-14 -1.00E-01-1.00E-01 0.0000 0.2500 0.0000 1 1.26588E-13 kpt; spin; max resid(k); each band: 1.05E-14 6.98E-15 2.48E-15 3.20E-14 4.19E-14 1.27E-13 4.69E-14 5.47E-14 -1.00E-01-1.00E-01 0.2500 0.2500 0.0000 1 1.52848E-13 kpt; spin; max resid(k); each band: 1.96E-15 6.39E-15 4.61E-14 2.33E-14 1.53E-13 1.27E-13 1.27E-13 7.23E-14 -1.00E-01-1.00E-01 0.5000 0.2500 0.0000 1 1.88546E-13 kpt; spin; max resid(k); each band: 1.89E-15 7.98E-15 3.33E-14 2.67E-14 1.89E-13 1.41E-13 1.61E-13 7.33E-14 -1.00E-01-1.00E-01 -0.2500 0.2500 0.0000 1 1.37486E-13 kpt; spin; max resid(k); each band: 7.64E-15 5.74E-15 1.19E-14 3.16E-14 4.77E-14 1.37E-13 3.22E-14 5.28E-14 -1.00E-01-1.00E-01 0.0000 0.5000 0.0000 1 9.75808E-14 kpt; spin; max resid(k); each band: 1.28E-14 1.36E-14 3.86E-15 2.77E-15 6.39E-14 5.50E-14 2.49E-14 9.76E-14 -1.00E-01-1.00E-01 0.2500 0.5000 0.0000 1 2.46494E-13 kpt; spin; max resid(k); each band: 1.64E-14 6.17E-14 1.88E-14 8.85E-15 2.87E-14 2.46E-13 8.59E-14 2.59E-14 -1.00E-01-1.00E-01 0.5000 0.5000 0.0000 1 2.34364E-13 kpt; spin; max resid(k); each band: 1.83E-14 1.09E-14 2.51E-15 3.14E-15 7.61E-14 4.25E-14 2.34E-13 5.88E-14 -1.00E-01-1.00E-01 -0.2500 0.5000 0.0000 1 9.11858E-14 kpt; spin; max resid(k); each band: 1.15E-14 6.90E-14 2.35E-14 1.01E-14 2.67E-14 4.04E-14 9.12E-14 2.56E-14 -1.00E-01-1.00E-01 0.0000 -0.2500 0.0000 1 1.26633E-13 kpt; spin; max resid(k); each band: 1.27E-14 6.12E-15 3.30E-15 3.08E-14 1.27E-13 5.94E-14 4.63E-14 5.42E-14 -1.00E-01-1.00E-01 0.2500 -0.2500 0.0000 1 1.44847E-13 kpt; spin; max resid(k); each band: 1.02E-14 6.53E-15 1.71E-14 3.08E-14 1.45E-13 1.14E-13 3.15E-14 5.35E-14 -1.00E-01-1.00E-01 0.5000 -0.2500 0.0000 1 1.90606E-13 kpt; spin; max resid(k); each band: 1.49E-15 8.33E-15 3.32E-14 2.60E-14 1.91E-13 1.42E-13 1.62E-13 6.25E-14 -1.00E-01-1.00E-01 -0.2500 -0.2500 0.0000 1 1.64955E-13 kpt; spin; max resid(k); each band: 1.54E-15 6.77E-15 4.76E-14 2.32E-14 1.48E-13 1.35E-13 1.65E-13 6.37E-14 -1.00E-01-1.00E-01 0.0000 0.0000 0.2500 1 7.25590E-14 kpt; spin; max resid(k); each band: 3.53E-15 8.97E-16 2.40E-15 6.47E-14 1.67E-14 3.69E-14 6.31E-14 7.26E-14 -1.00E-01-1.00E-01 0.2500 0.0000 0.2500 1 1.72792E-13 kpt; spin; max resid(k); each band: 1.06E-15 1.32E-15 3.48E-14 1.30E-13 1.23E-13 3.52E-14 1.73E-13 1.02E-13 -1.00E-01-1.00E-01 0.5000 0.0000 0.2500 1 9.95686E-14 kpt; spin; max resid(k); each band: 3.10E-15 5.45E-15 3.71E-14 3.11E-14 8.29E-14 9.96E-14 8.06E-14 5.36E-14 -1.00E-01-1.00E-01 -0.2500 0.0000 0.2500 1 1.72796E-13 kpt; spin; max resid(k); each band: 1.48E-15 1.00E-14 3.34E-14 1.42E-13 1.26E-13 3.50E-14 1.73E-13 1.02E-13 -1.00E-01-1.00E-01 0.0000 0.2500 0.2500 1 7.57781E-14 kpt; spin; max resid(k); each band: 1.09E-14 1.32E-14 3.11E-14 4.96E-14 4.40E-14 7.58E-14 5.63E-14 3.43E-14 -1.00E-01-1.00E-01 0.2500 0.2500 0.2500 1 4.55231E-13 kpt; spin; max resid(k); each band: 1.89E-14 3.43E-14 1.08E-13 9.38E-14 7.69E-14 1.75E-14 7.40E-14 4.55E-13 -1.00E-01-1.00E-01 0.5000 0.2500 0.2500 1 4.03555E-13 kpt; spin; max resid(k); each band: 2.65E-15 6.44E-15 8.89E-14 1.18E-13 6.55E-14 2.03E-14 3.05E-13 4.04E-13 -1.00E-01-1.00E-01 -0.2500 0.2500 0.2500 1 7.54844E-14 kpt; spin; max resid(k); each band: 1.06E-14 1.30E-14 2.89E-14 5.10E-14 5.07E-14 7.55E-14 4.31E-14 2.88E-14 -1.00E-01-1.00E-01 0.0000 0.5000 0.2500 1 1.49208E-13 kpt; spin; max resid(k); each band: 1.27E-14 4.84E-15 2.26E-14 2.61E-14 1.49E-13 3.07E-14 2.65E-14 3.68E-14 -1.00E-01-1.00E-01 0.2500 0.5000 0.2500 1 1.89123E-13 kpt; spin; max resid(k); each band: 1.76E-14 1.57E-14 5.63E-14 1.15E-13 8.17E-14 1.44E-13 1.89E-13 6.35E-14 -1.00E-01-1.00E-01 0.5000 0.5000 0.2500 1 2.12916E-13 kpt; spin; max resid(k); each band: 1.30E-14 1.34E-14 3.32E-14 2.38E-14 1.40E-13 3.64E-14 2.13E-13 2.76E-14 -1.00E-01-1.00E-01 -0.2500 0.5000 0.2500 1 1.79080E-13 kpt; spin; max resid(k); each band: 1.27E-14 1.34E-14 5.60E-14 1.21E-13 8.23E-14 1.46E-13 1.79E-13 6.41E-14 -1.00E-01-1.00E-01 0.0000 -0.2500 0.2500 1 7.59705E-14 kpt; spin; max resid(k); each band: 1.36E-14 1.65E-14 3.22E-14 4.90E-14 4.27E-14 7.60E-14 5.67E-14 3.45E-14 -1.00E-01-1.00E-01 0.2500 -0.2500 0.2500 1 7.50787E-14 kpt; spin; max resid(k); each band: 1.36E-14 1.66E-14 2.97E-14 5.09E-14 4.96E-14 7.51E-14 4.23E-14 2.93E-14 -1.00E-01-1.00E-01 0.5000 -0.2500 0.2500 1 3.98600E-13 kpt; spin; max resid(k); each band: 3.22E-15 7.66E-15 8.55E-14 1.23E-13 6.23E-14 2.03E-14 3.08E-13 3.99E-13 -1.00E-01-1.00E-01 -0.2500 -0.2500 0.2500 1 4.46850E-13 kpt; spin; max resid(k); each band: 3.71E-15 4.13E-14 1.04E-13 9.93E-14 7.32E-14 1.71E-14 7.50E-14 4.47E-13 -1.00E-01-1.00E-01 0.0000 0.0000 0.5000 1 4.18871E-14 kpt; spin; max resid(k); each band: 4.27E-15 6.46E-16 1.58E-14 1.66E-14 2.79E-14 3.35E-14 2.02E-14 4.19E-14 -1.00E-01-1.00E-01 0.2500 0.0000 0.5000 1 1.25698E-13 kpt; spin; max resid(k); each band: 7.87E-15 1.73E-15 7.41E-14 8.60E-14 3.17E-14 3.92E-14 1.19E-13 1.26E-13 -1.00E-01-1.00E-01 0.5000 0.0000 0.5000 1 1.05303E-13 kpt; spin; max resid(k); each band: 1.35E-14 1.52E-14 3.07E-14 3.80E-14 3.64E-14 3.72E-14 8.91E-14 1.05E-13 -1.00E-01-1.00E-01 -0.2500 0.0000 0.5000 1 1.25209E-13 kpt; spin; max resid(k); each band: 1.26E-14 6.61E-15 8.21E-14 7.50E-14 3.53E-14 3.59E-14 1.25E-13 1.18E-13 -1.00E-01-1.00E-01 0.0000 0.2500 0.5000 1 1.60874E-13 kpt; spin; max resid(k); each band: 1.44E-14 1.21E-14 1.61E-13 1.55E-13 4.23E-14 5.56E-14 4.60E-14 7.48E-14 -1.00E-01-1.00E-01 0.2500 0.2500 0.5000 1 1.17022E-13 kpt; spin; max resid(k); each band: 1.83E-14 1.97E-14 6.27E-14 8.56E-14 1.13E-13 1.07E-13 1.17E-13 1.16E-13 -1.00E-01-1.00E-01 0.5000 0.2500 0.5000 1 1.28627E-13 kpt; spin; max resid(k); each band: 3.00E-15 2.20E-14 7.27E-14 4.34E-14 1.01E-13 1.19E-13 9.08E-14 1.29E-13 -1.00E-01-1.00E-01 -0.2500 0.2500 0.5000 1 1.44385E-13 kpt; spin; max resid(k); each band: 1.26E-14 1.31E-14 1.44E-13 1.44E-13 4.52E-14 6.18E-14 6.87E-14 6.01E-14 -1.00E-01-1.00E-01 0.0000 0.5000 0.5000 1 4.29267E-14 kpt; spin; max resid(k); each band: 1.36E-14 1.61E-14 3.87E-14 3.05E-14 3.46E-14 3.60E-14 3.72E-14 4.29E-14 -1.00E-01-1.00E-01 0.2500 0.5000 0.5000 1 1.38327E-13 kpt; spin; max resid(k); each band: 2.29E-15 8.86E-15 1.31E-13 1.06E-13 7.59E-14 7.21E-14 1.38E-13 1.18E-13 -1.00E-01-1.00E-01 0.5000 0.5000 0.5000 1 4.68125E-14 kpt; spin; max resid(k); each band: 2.37E-14 1.14E-14 4.18E-14 4.68E-14 3.96E-14 4.23E-14 2.06E-14 2.39E-14 -1.00E-01-1.00E-01 -0.2500 0.5000 0.5000 1 1.35778E-13 kpt; spin; max resid(k); each band: 8.30E-15 1.23E-14 1.06E-13 1.14E-13 7.16E-14 8.87E-14 1.18E-13 1.36E-13 -1.00E-01-1.00E-01 0.0000 -0.2500 0.5000 1 1.60016E-13 kpt; spin; max resid(k); each band: 1.11E-14 1.94E-14 1.60E-13 1.58E-13 4.77E-14 5.11E-14 7.13E-14 6.00E-14 -1.00E-01-1.00E-01 0.2500 -0.2500 0.5000 1 1.54499E-13 kpt; spin; max resid(k); each band: 1.92E-14 1.17E-14 1.54E-13 1.46E-13 5.34E-14 5.21E-14 6.04E-14 6.39E-14 -1.00E-01-1.00E-01 0.5000 -0.2500 0.5000 1 1.19475E-13 kpt; spin; max resid(k); each band: 4.14E-15 2.13E-14 5.27E-14 6.51E-14 1.06E-13 1.06E-13 9.69E-14 1.19E-13 -1.00E-01-1.00E-01 -0.2500 -0.2500 0.5000 1 1.32525E-13 kpt; spin; max resid(k); each band: 4.34E-15 1.58E-14 8.76E-14 6.74E-14 1.15E-13 1.08E-13 1.33E-13 1.04E-13 -1.00E-01-1.00E-01 Thirteen components of 2nd-order total energy (hartree) are 1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions kin0= 1.11885163E+01 eigvalue= 1.11616313E+00 local= -4.64292159E-01 4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs loc psp = -2.28276333E+01 Hartree= 1.63001519E+00 xc= -8.88824600E-01 note that "loc psp" includes a xc core correction that could be resolved 7,8,9: eventually, occupation + non-local contributions edocc= 1.70620766E+00 enl0= 3.90842258E-02 enl1= -5.82610823E+00 1-9 gives the relaxation energy (to be shifted if some occ is /=2.0) erelax= -1.43268717E+01 10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald fr.local= 1.24380029E+01 fr.nonlo= 2.61816135E+00 Ewald= 5.46030299E+00 13,14 Frozen wf xc core corrections (1) and (2) frxc 1 = -2.01062855E+00 frxc 2 = 9.07254158E-01 Resulting in : 2DEtotal= 0.5086221113E+01 Ha. Also 2DEtotal= 0.138403115110E+03 eV (2DErelax= -1.4326871743E+01 Ha. 2DEnonrelax= 1.9413092856E+01 Ha) ( non-var. 2DEtotal : 5.0862220996E+00 Ha) -------------------------------------------------------------------------------- Perturbation wavevector (in red.coord.) 0.500000 0.000000 0.000000 Perturbation : displacement of atom 2 along direction 3 Found 2 symmetries that leave the perturbation invariant. symkpt : the number of k-points, thanks to the symmetries, is reduced to 40 . -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t90o_DS1_WFK - newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 4 88 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 5 88 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 6 89 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 7 89 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 8 88 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 9 86 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 10 89 - newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 11 98 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 12 95 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 13 82 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 14 95 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 15 95 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 16 91 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 17 91 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 18 95 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 19 82 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 20 91 - newkpt: read input wf with ikpt,npw= 9 52, make ikpt,npw= 21 104 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 22 94 - newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 23 84 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 24 94 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 25 94 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 26 90 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 27 90 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 28 94 - newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 29 84 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 30 90 - newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 31 98 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 32 95 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 33 82 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 34 95 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 35 95 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 36 91 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 37 91 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 38 95 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 39 82 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 40 91 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t90o_DS1_WFK - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 1 86 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88 - newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 3 97 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 4 88 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 5 89 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 6 88 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 7 88 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 8 89 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 9 86 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 10 89 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 11 82 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 12 95 - newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 13 98 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 14 95 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 15 91 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 16 95 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 17 95 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 18 91 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 19 82 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 20 91 - newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 21 84 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 22 94 - newkpt: read input wf with ikpt,npw= 9 52, make ikpt,npw= 23 104 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 24 94 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 25 90 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 26 94 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 27 94 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 28 90 - newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 29 84 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 30 90 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 31 82 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 32 95 - newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 33 98 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 34 95 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 35 91 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 36 95 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 37 95 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 38 91 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 39 82 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 40 91 dfpt_looppert : total number of electrons, from k and k+q fully or partially occupied states are 8.000000E+00 and 8.000000E+00. Initialisation of the first-order wave-functions : ireadwf= 0 P newkpt: treating 10 bands with npw= 86 for ikpt= 1 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 2 by node 0 P newkpt: treating 10 bands with npw= 97 for ikpt= 3 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 4 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 5 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 6 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 7 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 8 by node 0 P newkpt: treating 10 bands with npw= 86 for ikpt= 9 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 10 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 11 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 12 by node 0 P newkpt: treating 10 bands with npw= 98 for ikpt= 13 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 14 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 15 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 16 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 17 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 18 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 19 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 20 by node 0 P newkpt: treating 10 bands with npw= 84 for ikpt= 21 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 22 by node 0 P newkpt: treating 10 bands with npw= 104 for ikpt= 23 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 24 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 25 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 26 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 27 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 28 by node 0 P newkpt: treating 10 bands with npw= 84 for ikpt= 29 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 30 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 31 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 32 by node 0 P newkpt: treating 10 bands with npw= 98 for ikpt= 33 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 34 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 35 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 36 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 37 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 38 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 39 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 40 by node 0 iter 2DEtotal(Ha) deltaE(Ha) residm vres2 -ETOT 1 32.388667426565 -3.422E+01 8.772E-02 1.491E+03 ETOT 2 21.196609171769 -1.119E+01 1.268E-02 4.574E+01 ETOT 3 20.849146363341 -3.475E-01 4.326E-04 6.711E-02 ETOT 4 20.848581897177 -5.645E-04 4.905E-07 7.070E-04 ETOT 5 20.848576210987 -5.686E-06 3.500E-09 4.742E-06 ETOT 6 20.848576179168 -3.182E-08 2.220E-11 1.245E-08 ETOT 7 20.848576179080 -8.863E-11 8.527E-14 1.200E-09 At SCF step 7 vres2 = 1.20E-09 < tolvrs= 1.00E-08 =>converged. ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= -2.0000E-02; max= 8.5266E-14 0.0000 0.0000 0.0000 1 3.53333E-14 kpt; spin; max resid(k); each band: 3.53E-14 8.45E-15 1.78E-16 6.98E-15 2.67E-14 2.24E-14 1.33E-14 5.73E-15 -1.00E-01-1.00E-01 0.2500 0.0000 0.0000 1 8.52606E-14 kpt; spin; max resid(k); each band: 2.52E-15 7.30E-15 4.75E-15 3.23E-14 1.39E-14 8.53E-14 1.23E-15 2.35E-14 -1.00E-01-1.00E-01 0.5000 0.0000 0.0000 1 4.79862E-14 kpt; spin; max resid(k); each band: 2.20E-14 2.56E-14 4.80E-14 1.13E-14 1.55E-14 1.70E-15 1.07E-14 3.47E-14 -1.00E-01-1.00E-01 -0.2500 0.0000 0.0000 1 8.52662E-14 kpt; spin; max resid(k); each band: 2.64E-15 7.30E-15 4.76E-15 4.17E-14 1.36E-14 8.53E-14 1.24E-15 2.16E-14 -1.00E-01-1.00E-01 0.0000 0.2500 0.0000 1 5.57377E-14 kpt; spin; max resid(k); each band: 2.92E-14 1.29E-14 3.79E-15 1.28E-14 8.33E-15 3.42E-14 5.33E-15 5.57E-14 -1.00E-01-1.00E-01 0.2500 0.2500 0.0000 1 4.40143E-14 kpt; spin; max resid(k); each band: 5.59E-15 1.60E-14 3.65E-14 4.40E-14 1.98E-14 4.14E-14 9.55E-15 1.57E-14 -1.00E-01-1.00E-01 0.5000 0.2500 0.0000 1 4.40019E-14 kpt; spin; max resid(k); each band: 5.14E-15 1.61E-14 3.22E-14 4.40E-14 1.38E-14 4.14E-14 9.56E-15 1.45E-14 -1.00E-01-1.00E-01 -0.2500 0.2500 0.0000 1 5.57415E-14 kpt; spin; max resid(k); each band: 2.95E-14 1.29E-14 3.84E-15 1.27E-14 8.60E-15 3.42E-14 3.65E-15 5.57E-14 -1.00E-01-1.00E-01 0.0000 0.5000 0.0000 1 4.34402E-14 kpt; spin; max resid(k); each band: 1.52E-14 2.95E-15 2.21E-14 4.33E-14 4.25E-15 7.14E-15 4.74E-15 4.34E-14 -1.00E-01-1.00E-01 0.2500 0.5000 0.0000 1 3.95007E-14 kpt; spin; max resid(k); each band: 3.00E-14 3.95E-14 7.67E-15 6.83E-15 9.08E-15 9.64E-15 1.95E-14 6.20E-15 -1.00E-01-1.00E-01 0.0000 0.0000 0.2500 1 6.25133E-14 kpt; spin; max resid(k); each band: 3.34E-14 8.06E-15 5.58E-15 6.25E-14 2.14E-14 2.46E-14 9.05E-15 2.10E-14 -1.00E-01-1.00E-01 0.2500 0.0000 0.2500 1 5.25155E-14 kpt; spin; max resid(k); each band: 4.00E-14 5.84E-15 1.18E-14 9.79E-15 1.13E-14 1.89E-14 5.25E-14 2.93E-14 -1.00E-01-1.00E-01 0.5000 0.0000 0.2500 1 5.98648E-14 kpt; spin; max resid(k); each band: 4.77E-14 1.46E-14 3.29E-14 5.30E-14 3.32E-14 2.69E-14 5.99E-14 4.04E-14 -1.00E-01-1.00E-01 -0.2500 0.0000 0.2500 1 4.47664E-14 kpt; spin; max resid(k); each band: 4.07E-14 5.89E-15 1.21E-14 9.62E-15 1.06E-14 2.27E-14 4.48E-14 3.03E-14 -1.00E-01-1.00E-01 0.0000 0.2500 0.2500 1 3.38167E-14 kpt; spin; max resid(k); each band: 4.73E-15 1.00E-14 6.81E-15 9.88E-15 1.65E-14 3.38E-14 7.53E-15 2.16E-14 -1.00E-01-1.00E-01 0.2500 0.2500 0.2500 1 7.13732E-14 kpt; spin; max resid(k); each band: 1.07E-14 9.21E-15 6.30E-15 2.02E-14 9.27E-15 7.14E-14 3.52E-14 3.90E-15 -1.00E-01-1.00E-01 0.5000 0.2500 0.2500 1 7.09979E-14 kpt; spin; max resid(k); each band: 1.11E-14 9.25E-15 6.53E-15 2.06E-14 9.37E-15 7.10E-14 4.07E-14 2.64E-14 -1.00E-01-1.00E-01 -0.2500 0.2500 0.2500 1 3.55978E-14 kpt; spin; max resid(k); each band: 4.73E-15 1.01E-14 6.77E-15 9.65E-15 1.77E-14 3.56E-14 1.05E-14 2.13E-14 -1.00E-01-1.00E-01 0.0000 0.5000 0.2500 1 3.57871E-14 kpt; spin; max resid(k); each band: 3.36E-14 2.83E-14 3.58E-14 5.15E-15 5.19E-15 2.13E-14 6.99E-15 3.01E-14 -1.00E-01-1.00E-01 0.2500 0.5000 0.2500 1 3.68831E-14 kpt; spin; max resid(k); each band: 3.55E-14 9.39E-15 1.67E-14 1.36E-14 1.60E-14 3.69E-14 1.09E-14 3.57E-14 -1.00E-01-1.00E-01 0.0000 0.0000 0.5000 1 4.14672E-14 kpt; spin; max resid(k); each band: 4.15E-14 1.39E-14 1.63E-14 2.51E-15 4.12E-15 5.49E-15 5.95E-15 7.53E-15 -1.00E-01-1.00E-01 0.2500 0.0000 0.5000 1 6.16191E-14 kpt; spin; max resid(k); each band: 6.16E-14 4.97E-15 5.49E-14 1.67E-14 3.18E-14 1.26E-14 1.89E-14 2.29E-14 -1.00E-01-1.00E-01 0.5000 0.0000 0.5000 1 3.81600E-14 kpt; spin; max resid(k); each band: 2.05E-14 1.02E-14 3.82E-14 2.03E-14 1.49E-14 1.37E-14 2.31E-14 1.62E-14 -1.00E-01-1.00E-01 -0.2500 0.0000 0.5000 1 6.16113E-14 kpt; spin; max resid(k); each band: 4.96E-15 6.16E-14 1.67E-14 5.49E-14 1.26E-14 3.18E-14 4.24E-14 1.67E-14 -1.00E-01-1.00E-01 0.0000 0.2500 0.5000 1 4.98318E-14 kpt; spin; max resid(k); each band: 5.83E-15 4.98E-14 1.88E-14 2.06E-14 1.73E-14 9.63E-15 8.59E-15 4.29E-14 -1.00E-01-1.00E-01 0.2500 0.2500 0.5000 1 7.60681E-14 kpt; spin; max resid(k); each band: 1.09E-14 9.94E-15 8.60E-15 9.96E-15 7.61E-14 1.96E-14 3.90E-14 4.13E-14 -1.00E-01-1.00E-01 0.5000 0.2500 0.5000 1 7.61198E-14 kpt; spin; max resid(k); each band: 1.09E-14 9.94E-15 8.60E-15 9.97E-15 7.61E-14 1.96E-14 3.90E-14 4.13E-14 -1.00E-01-1.00E-01 -0.2500 0.2500 0.5000 1 4.98292E-14 kpt; spin; max resid(k); each band: 4.98E-14 5.83E-15 2.06E-14 1.88E-14 9.64E-15 1.73E-14 4.29E-14 8.59E-15 -1.00E-01-1.00E-01 0.0000 0.5000 0.5000 1 4.22130E-14 kpt; spin; max resid(k); each band: 6.42E-15 3.40E-14 4.22E-14 9.59E-15 1.16E-14 3.27E-14 2.27E-15 1.13E-14 -1.00E-01-1.00E-01 0.2500 0.5000 0.5000 1 6.44321E-14 kpt; spin; max resid(k); each band: 6.89E-15 1.65E-14 9.62E-15 6.44E-14 6.15E-15 2.09E-14 2.39E-15 5.62E-14 -1.00E-01-1.00E-01 0.0000 0.0000 -0.2500 1 6.47666E-14 kpt; spin; max resid(k); each band: 3.33E-14 8.06E-15 5.57E-15 6.48E-14 2.13E-14 2.46E-14 8.96E-15 2.09E-14 -1.00E-01-1.00E-01 0.2500 0.0000 -0.2500 1 5.30570E-14 kpt; spin; max resid(k); each band: 4.07E-14 5.90E-15 1.21E-14 9.64E-15 1.08E-14 2.26E-14 5.31E-14 3.00E-14 -1.00E-01-1.00E-01 0.5000 0.0000 -0.2500 1 1.29556E-13 kpt; spin; max resid(k); each band: 4.77E-14 1.47E-14 3.28E-14 5.31E-14 3.24E-14 2.73E-14 1.30E-13 4.40E-14 -1.00E-01-1.00E-01 -0.2500 0.0000 -0.2500 1 4.31204E-14 kpt; spin; max resid(k); each band: 3.99E-14 5.85E-15 1.18E-14 9.82E-15 1.14E-14 1.88E-14 4.31E-14 2.87E-14 -1.00E-01-1.00E-01 0.0000 0.2500 -0.2500 1 3.59206E-14 kpt; spin; max resid(k); each band: 4.72E-15 1.01E-14 6.76E-15 9.70E-15 1.78E-14 3.59E-14 1.05E-14 2.13E-14 -1.00E-01-1.00E-01 0.2500 0.2500 -0.2500 1 7.07993E-14 kpt; spin; max resid(k); each band: 1.10E-14 9.28E-15 6.53E-15 2.08E-14 9.35E-15 7.08E-14 4.05E-14 2.49E-14 -1.00E-01-1.00E-01 0.5000 0.2500 -0.2500 1 7.12338E-14 kpt; spin; max resid(k); each band: 1.06E-14 9.23E-15 6.32E-15 2.04E-14 9.26E-15 7.12E-14 3.51E-14 2.66E-14 -1.00E-01-1.00E-01 -0.2500 0.2500 -0.2500 1 3.41677E-14 kpt; spin; max resid(k); each band: 4.73E-15 1.00E-14 6.81E-15 9.94E-15 1.66E-14 3.42E-14 7.50E-15 2.16E-14 -1.00E-01-1.00E-01 0.0000 0.5000 -0.2500 1 3.56468E-14 kpt; spin; max resid(k); each band: 3.36E-14 2.82E-14 3.56E-14 5.16E-15 5.21E-15 2.08E-14 6.92E-15 3.00E-14 -1.00E-01-1.00E-01 0.2500 0.5000 -0.2500 1 3.66907E-14 kpt; spin; max resid(k); each band: 3.56E-14 9.37E-15 1.67E-14 1.35E-14 1.60E-14 3.67E-14 1.09E-14 3.50E-14 -1.00E-01-1.00E-01 Thirteen components of 2nd-order total energy (hartree) are 1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions kin0= 3.12511498E+01 eigvalue= 3.03088005E+00 local= -1.69431649E+00 4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs loc psp = -7.45777310E+01 Hartree= 8.78232933E+00 xc= -3.24218187E+00 note that "loc psp" includes a xc core correction that could be resolved 7,8,9: eventually, occupation + non-local contributions edocc= 7.19820828E+00 enl0= 4.29496104E-01 enl1= -1.69333987E+01 1-9 gives the relaxation energy (to be shifted if some occ is /=2.0) erelax= -4.57555646E+01 10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald fr.local= 3.29837567E+01 fr.nonlo= 6.80566547E+00 Ewald= 2.97876712E+01 13,14 Frozen wf xc core corrections (1) and (2) frxc 1 = -5.10455310E+00 frxc 2 = 2.13160045E+00 Resulting in : 2DEtotal= 0.2084857618E+02 Ha. Also 2DEtotal= 0.567318609343E+03 eV (2DErelax= -4.5755564564E+01 Ha. 2DEnonrelax= 6.6604140743E+01 Ha) ( non-var. 2DEtotal : 2.0848575857E+01 Ha) ================================================================================ ---- first-order wavefunction calculations are completed ---- ==> Compute Derivative Database <== 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 11.6095643620 0.0000000000 1 1 2 1 -2.5432009120 -0.0000182559 1 1 3 1 0.0000061595 -0.0000005880 1 1 1 2 0.3515160313 -0.0000308329 1 1 2 2 1.1980836133 0.0000283416 1 1 3 2 -0.0000069938 -0.0000006472 2 1 1 1 -2.5432148347 0.0000004552 2 1 2 1 5.0865671558 0.0000000000 2 1 3 1 -0.0000000000 -0.0000000000 2 1 1 2 1.1980796484 0.0000199735 2 1 2 2 -2.3961717594 -0.0000144268 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 20.8499742042 0.0000000000 3 1 1 2 -0.0000000000 -0.0000000000 3 1 2 2 -0.0000000000 0.0000000000 3 1 3 2 -8.7450845622 -0.0000024944 1 2 1 1 0.3515160313 0.0000308947 1 2 2 1 1.1980835591 -0.0000283805 1 2 3 1 0.0000059250 -0.0000005089 1 2 1 2 11.6095645389 0.0000000000 1 2 2 2 -2.5432011885 0.0000181102 1 2 3 2 -0.0000073849 -0.0000006903 2 2 1 1 1.1980796605 -0.0000199733 2 2 2 1 -2.3961717621 0.0000144272 2 2 3 1 -0.0000000000 0.0000000000 2 2 1 2 -2.5432149521 -0.0000004561 2 2 2 2 5.0865673700 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 -8.7450845722 0.0000024926 3 2 1 2 0.0000000000 0.0000000000 3 2 2 2 -0.0000000000 0.0000000000 3 2 3 2 20.8499761141 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 0.3733693263 0.0000000000 1 1 2 1 0.1211212335 -0.0000006779 1 1 3 1 0.0000001248 -0.0000000119 1 1 1 2 0.0113049293 -0.0000009916 1 1 2 2 0.0510186253 0.0000004800 1 1 3 2 -0.0000001417 -0.0000000131 2 1 1 1 0.1211207165 0.0000000169 2 1 2 1 0.2335173637 -0.0000003817 2 1 3 1 0.0000000720 -0.0000000069 2 1 1 2 0.0510184781 0.0000001692 2 1 2 2 -0.0476065843 0.0000000867 2 1 3 2 -0.0000000818 -0.0000000076 3 1 1 1 0.0000000000 0.0000000000 3 1 2 1 -0.0000000000 0.0000000000 3 1 3 1 0.2659474924 0.0000000000 3 1 1 2 -0.0000000000 -0.0000000000 3 1 2 2 -0.0000000000 0.0000000000 3 1 3 2 -0.1115461001 -0.0000000318 1 2 1 1 0.0113049293 0.0000009936 1 2 2 1 0.0510186233 -0.0000004803 1 2 3 1 0.0000001200 -0.0000000103 1 2 1 2 0.3733693320 0.0000000000 1 2 2 2 0.1211212266 0.0000006725 1 2 3 2 -0.0000001496 -0.0000000140 2 2 1 1 0.0510184786 -0.0000001681 2 2 2 1 -0.0476065853 -0.0000000869 2 2 3 1 0.0000000693 -0.0000000060 2 2 1 2 0.1211207154 -0.0000000169 2 2 2 2 0.2335173663 0.0000003785 2 2 3 2 -0.0000000864 -0.0000000081 3 2 1 1 -0.0000000000 0.0000000000 3 2 2 1 -0.0000000000 0.0000000000 3 2 3 1 -0.1115461002 0.0000000318 3 2 1 2 0.0000000000 0.0000000000 3 2 2 2 -0.0000000000 0.0000000000 3 2 3 2 0.2659475167 0.0000000000 Phonon wavevector (reduced coordinates) : 0.50000 0.00000 0.00000 Phonon energies in Hartree : 9.956628E-04 1.330052E-03 1.660483E-03 2.079686E-03 2.147570E-03 2.355010E-03 Phonon frequencies in cm-1 : - 2.185227E+02 2.919126E+02 3.644340E+02 4.564382E+02 4.713371E+02 - 5.168649E+02 ================================================================================ == DATASET 4 ================================================================== - nproc = 1 mkfilename : getwfk/=0, take file _WFK from output of DATASET 1. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 5.5762039 0.0000000 0.0000000 G(1)= 0.1793335 0.1035382 0.0000000 R(2)= -2.7881019 4.8291342 0.0000000 G(2)= 0.0000000 0.2070765 0.0000000 R(3)= 0.0000000 0.0000000 8.8543118 G(3)= 0.0000000 0.0000000 0.1129393 Unit cell volume ucvol= 2.3843101E+02 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees setup1 : take into account q-point for computing boxcut. getcut: wavevector= 0.0000 0.0000 0.5000 ngfft= 10 10 16 ecut(hartree)= 4.000 => boxcut(ratio)= 1.88166 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is /home/buildbot/ABINIT/testf_gcc47/mverstra_7.7.1-public/tests/Psps_for_tests/PseudosTM_pwteter/22ti.pspnc - pspatm: opening atomic psp file /home/buildbot/ABINIT/testf_gcc47/mverstra_7.7.1-public/tests/Psps_for_tests/PseudosTM_pwteter/22ti.pspnc - Troullier-Martins psp for element Ti Thu Oct 27 17:33:40 EDT 1994 - 22.00000 4.00000 940714 znucl, zion, pspdat 1 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well 0 5.166 8.509 0 2.4203472 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 1 2.285 3.944 1 2.9934301 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 2 20.947 27.069 1 1.9326638 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 2.82741504495369 0.09256629068341 1.82586447305099 rchrg,fchrg,qchrg pspatm : epsatm= 66.67453488 --- l ekb(1:nproj) --> 1 0.915537 2 -8.015692 pspatm: atomic psp has been read and splines computed -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t90o_DS1_WFK - newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 4 88 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 5 88 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 6 89 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 7 89 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 8 88 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 9 86 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 10 89 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 11 86 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 12 89 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 13 88 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 14 88 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 15 89 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 16 89 - newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 17 98 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 18 95 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 19 82 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 20 95 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 21 95 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 22 91 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 23 91 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 24 95 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 25 82 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 26 91 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 27 82 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 28 91 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 29 95 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 30 95 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 31 91 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 32 91 - newkpt: read input wf with ikpt,npw= 9 52, make ikpt,npw= 33 104 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 34 94 - newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 35 84 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 36 94 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 37 94 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 38 90 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 39 90 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 40 94 - newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 41 84 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 42 90 - newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 43 84 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 44 90 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 45 94 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 46 94 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 47 90 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 48 90 - newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 49 98 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 50 95 - newkpt : prtvol=0 or 1, do not print more k-points. ==> initialize data related to q vector <== The list of irreducible perturbations for this q vector is: 1) idir= 1 ipert= 1 2) idir= 3 ipert= 1 ================================================================================ -------------------------------------------------------------------------------- Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.500000 Perturbation : displacement of atom 1 along direction 1 The set of symmetries contains only one element for this perturbation. symkpt : not enough symmetry to change the number of k points. -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t90o_DS1_WFK - newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 4 88 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 5 88 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 6 89 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 7 89 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 8 88 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 9 86 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 10 89 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 11 86 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 12 89 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 13 88 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 14 88 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 15 89 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 16 89 - newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 17 98 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 18 95 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 19 82 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 20 95 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 21 95 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 22 91 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 23 91 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 24 95 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 25 82 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 26 91 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 27 82 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 28 91 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 29 95 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 30 95 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 31 91 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 32 91 - newkpt: read input wf with ikpt,npw= 9 52, make ikpt,npw= 33 104 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 34 94 - newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 35 84 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 36 94 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 37 94 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 38 90 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 39 90 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 40 94 - newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 41 84 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 42 90 - newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 43 84 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 44 90 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 45 94 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 46 94 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 47 90 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 48 90 - newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 49 98 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 50 95 - newkpt : prtvol=0 or 1, do not print more k-points. -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t90o_DS1_WFK - newkpt: read input wf with ikpt,npw= 9 52, make ikpt,npw= 1 104 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 2 94 - newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 3 84 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 4 94 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 5 94 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 6 90 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 7 90 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 8 94 - newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 9 84 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 10 90 - newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 11 84 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 12 90 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 13 94 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 14 94 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 15 90 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 16 90 - newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 17 98 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 18 95 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 19 82 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 20 95 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 21 95 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 22 91 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 23 91 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 24 95 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 25 82 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 26 91 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 27 82 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 28 91 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 29 95 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 30 95 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 31 91 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 32 91 - newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 33 97 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 34 88 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 35 86 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 36 88 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 37 88 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 38 89 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 39 89 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 40 88 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 41 86 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 42 89 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 43 86 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 44 89 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 45 88 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 46 88 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 47 89 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 48 89 - newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 49 98 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 50 95 - newkpt : prtvol=0 or 1, do not print more k-points. dfpt_looppert : total number of electrons, from k and k+q fully or partially occupied states are 8.000000E+00 and 8.000000E+00. Initialisation of the first-order wave-functions : ireadwf= 0 P newkpt: treating 10 bands with npw= 104 for ikpt= 1 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 2 by node 0 P newkpt: treating 10 bands with npw= 84 for ikpt= 3 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 4 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 5 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 6 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 7 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 8 by node 0 P newkpt: treating 10 bands with npw= 84 for ikpt= 9 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 10 by node 0 P newkpt: treating 10 bands with npw= 84 for ikpt= 11 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 12 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 13 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 14 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 15 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 16 by node 0 P newkpt: treating 10 bands with npw= 98 for ikpt= 17 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 18 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 19 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 20 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 21 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 22 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 23 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 24 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 25 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 26 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 27 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 28 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 29 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 30 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 31 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 32 by node 0 P newkpt: treating 10 bands with npw= 97 for ikpt= 33 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 34 by node 0 P newkpt: treating 10 bands with npw= 86 for ikpt= 35 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 36 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 37 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 38 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 39 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 40 by node 0 P newkpt: treating 10 bands with npw= 86 for ikpt= 41 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 42 by node 0 P newkpt: treating 10 bands with npw= 86 for ikpt= 43 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 44 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 45 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 46 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 47 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 48 by node 0 P newkpt: treating 10 bands with npw= 98 for ikpt= 49 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 50 by node 0 newkpt: prtvol=0 or 1, do not print more k-points. iter 2DEtotal(Ha) deltaE(Ha) residm vres2 -ETOT 1 1.5156602287345 -1.382E+01 7.307E-02 1.623E+01 ETOT 2 1.3860473238284 -1.296E-01 1.404E-04 5.626E-01 ETOT 3 1.3814437302702 -4.604E-03 5.595E-06 6.710E-03 ETOT 4 1.3813287048851 -1.150E-04 3.646E-08 1.086E-05 ETOT 5 1.3813287072966 2.411E-09 3.311E-11 2.049E-05 ETOT 6 1.3813286696886 -3.761E-08 1.365E-12 1.495E-06 ETOT 7 1.3813286666723 -3.016E-09 9.366E-14 1.251E-10 At SCF step 7 vres2 = 1.25E-10 < tolvrs= 1.00E-08 =>converged. ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= -2.0000E-02; max= 9.3659E-14 0.0000 0.0000 0.0000 1 9.36590E-14 kpt; spin; max resid(k); each band: 4.96E-15 9.45E-15 2.47E-14 1.43E-14 3.68E-14 2.39E-14 5.77E-14 9.37E-14 -1.00E-01-1.00E-01 0.2500 0.0000 0.0000 1 3.30267E-14 kpt; spin; max resid(k); each band: 4.56E-15 6.11E-15 8.03E-15 1.16E-14 2.58E-14 9.86E-15 1.96E-14 3.30E-14 -1.00E-01-1.00E-01 0.5000 0.0000 0.0000 1 1.33641E-14 kpt; spin; max resid(k); each band: 7.62E-15 6.79E-15 1.19E-14 9.65E-15 6.56E-15 1.34E-14 7.14E-15 8.46E-15 -1.00E-01-1.00E-01 -0.2500 0.0000 0.0000 1 4.15358E-14 kpt; spin; max resid(k); each band: 4.22E-15 1.44E-14 1.46E-14 1.47E-14 7.97E-15 4.52E-15 1.51E-14 4.15E-14 -1.00E-01-1.00E-01 0.0000 0.2500 0.0000 1 2.25402E-14 kpt; spin; max resid(k); each band: 5.56E-15 1.08E-14 7.67E-15 1.77E-14 7.36E-15 5.05E-15 2.25E-14 8.56E-15 -1.00E-01-1.00E-01 0.2500 0.2500 0.0000 1 3.72420E-14 kpt; spin; max resid(k); each band: 4.15E-15 1.23E-14 4.98E-15 2.29E-14 3.72E-14 8.04E-15 2.54E-15 5.14E-15 -1.00E-01-1.00E-01 0.5000 0.2500 0.0000 1 2.02078E-14 kpt; spin; max resid(k); each band: 4.91E-15 1.30E-14 1.02E-14 4.36E-15 2.02E-14 7.71E-15 9.39E-15 5.05E-15 -1.00E-01-1.00E-01 -0.2500 0.2500 0.0000 1 4.03725E-14 kpt; spin; max resid(k); each band: 4.20E-15 1.41E-14 1.47E-14 1.44E-14 8.09E-15 4.60E-15 1.50E-14 4.04E-14 -1.00E-01-1.00E-01 0.0000 0.5000 0.0000 1 2.67738E-14 kpt; spin; max resid(k); each band: 8.36E-15 1.30E-14 2.68E-14 1.21E-14 9.75E-15 1.06E-14 1.06E-14 8.79E-15 -1.00E-01-1.00E-01 0.2500 0.5000 0.0000 1 3.63855E-14 kpt; spin; max resid(k); each band: 4.35E-15 1.24E-14 4.98E-15 2.30E-14 3.64E-14 8.24E-15 2.39E-15 5.34E-15 -1.00E-01-1.00E-01 0.5000 0.5000 0.0000 1 1.37634E-14 kpt; spin; max resid(k); each band: 8.02E-15 6.94E-15 1.25E-14 9.31E-15 6.57E-15 1.38E-14 7.06E-15 8.55E-15 -1.00E-01-1.00E-01 -0.2500 0.5000 0.0000 1 1.20765E-14 kpt; spin; max resid(k); each band: 4.45E-15 1.21E-14 8.25E-15 3.65E-15 5.53E-15 7.46E-15 3.85E-15 6.42E-15 -1.00E-01-1.00E-01 0.0000 -0.2500 0.0000 1 2.26132E-14 kpt; spin; max resid(k); each band: 5.52E-15 1.08E-14 7.59E-15 1.76E-14 6.38E-15 5.08E-15 2.26E-14 8.60E-15 -1.00E-01-1.00E-01 0.2500 -0.2500 0.0000 1 3.17442E-14 kpt; spin; max resid(k); each band: 4.51E-15 6.34E-15 8.07E-15 1.13E-14 2.63E-14 9.77E-15 1.93E-14 3.17E-14 -1.00E-01-1.00E-01 0.5000 -0.2500 0.0000 1 3.02483E-14 kpt; spin; max resid(k); each band: 4.21E-15 1.43E-14 2.81E-15 7.25E-15 3.02E-14 8.75E-15 7.62E-15 4.53E-15 -1.00E-01-1.00E-01 -0.2500 -0.2500 0.0000 1 1.19253E-14 kpt; spin; max resid(k); each band: 4.28E-15 1.19E-14 8.24E-15 3.62E-15 5.84E-15 7.28E-15 3.95E-15 6.33E-15 -1.00E-01-1.00E-01 0.0000 0.0000 0.2500 1 6.27856E-14 kpt; spin; max resid(k); each band: 6.24E-15 4.94E-15 9.77E-15 6.28E-14 2.04E-14 3.13E-14 4.33E-14 1.88E-14 -1.00E-01-1.00E-01 0.2500 0.0000 0.2500 1 2.15049E-14 kpt; spin; max resid(k); each band: 7.75E-15 7.09E-15 8.02E-15 1.71E-14 1.67E-14 9.97E-15 2.15E-14 1.53E-14 -1.00E-01-1.00E-01 0.5000 0.0000 0.2500 1 1.37864E-14 kpt; spin; max resid(k); each band: 1.07E-14 7.81E-15 8.24E-15 8.93E-15 1.29E-14 3.84E-15 7.17E-15 1.38E-14 -1.00E-01-1.00E-01 -0.2500 0.0000 0.2500 1 1.95936E-14 kpt; spin; max resid(k); each band: 6.77E-15 5.51E-15 6.08E-15 1.46E-14 3.27E-15 1.36E-14 1.96E-14 1.94E-14 -1.00E-01-1.00E-01 0.0000 0.2500 0.2500 1 2.53406E-14 kpt; spin; max resid(k); each band: 7.77E-15 7.04E-15 9.22E-15 2.53E-14 4.23E-15 1.07E-14 2.53E-14 1.96E-14 -1.00E-01-1.00E-01 0.2500 0.2500 0.2500 1 2.22992E-14 kpt; spin; max resid(k); each band: 6.25E-15 6.67E-15 1.29E-14 9.44E-15 1.28E-14 4.67E-15 5.13E-15 2.23E-14 -1.00E-01-1.00E-01 0.5000 0.2500 0.2500 1 2.77838E-14 kpt; spin; max resid(k); each band: 5.55E-15 8.81E-15 1.15E-14 8.55E-15 1.53E-14 1.77E-14 1.67E-14 2.78E-14 -1.00E-01-1.00E-01 -0.2500 0.2500 0.2500 1 1.94425E-14 kpt; spin; max resid(k); each band: 6.79E-15 5.47E-15 6.20E-15 1.42E-14 3.29E-15 1.38E-14 1.94E-14 1.88E-14 -1.00E-01-1.00E-01 0.0000 0.5000 0.2500 1 2.32161E-14 kpt; spin; max resid(k); each band: 1.07E-14 8.37E-15 9.57E-15 9.73E-15 1.55E-14 2.31E-15 1.29E-14 2.32E-14 -1.00E-01-1.00E-01 0.2500 0.5000 0.2500 1 2.03265E-14 kpt; spin; max resid(k); each band: 6.40E-15 6.77E-15 1.32E-14 9.60E-15 1.29E-14 4.73E-15 5.00E-15 2.03E-14 -1.00E-01-1.00E-01 0.5000 0.5000 0.2500 1 1.37167E-14 kpt; spin; max resid(k); each band: 1.06E-14 8.01E-15 8.45E-15 8.96E-15 1.32E-14 3.85E-15 7.11E-15 1.37E-14 -1.00E-01-1.00E-01 -0.2500 0.5000 0.2500 1 2.71975E-14 kpt; spin; max resid(k); each band: 4.96E-15 7.41E-15 1.27E-14 9.07E-15 1.54E-14 3.32E-15 2.39E-14 2.72E-14 -1.00E-01-1.00E-01 0.0000 -0.2500 0.2500 1 2.51891E-14 kpt; spin; max resid(k); each band: 7.72E-15 6.90E-15 9.19E-15 2.51E-14 4.26E-15 1.07E-14 2.52E-14 1.94E-14 -1.00E-01-1.00E-01 0.2500 -0.2500 0.2500 1 2.15427E-14 kpt; spin; max resid(k); each band: 7.79E-15 7.10E-15 8.16E-15 1.70E-14 1.71E-14 1.04E-14 2.15E-14 1.50E-14 -1.00E-01-1.00E-01 0.5000 -0.2500 0.2500 1 2.97408E-14 kpt; spin; max resid(k); each band: 7.05E-15 2.90E-14 1.29E-14 9.47E-15 1.18E-14 5.07E-15 2.97E-14 1.46E-14 -1.00E-01-1.00E-01 -0.2500 -0.2500 0.2500 1 2.85287E-14 kpt; spin; max resid(k); each band: 4.82E-15 7.48E-15 1.26E-14 8.97E-15 1.53E-14 3.22E-15 4.31E-15 2.85E-14 -1.00E-01-1.00E-01 0.0000 0.0000 0.5000 1 7.24978E-14 kpt; spin; max resid(k); each band: 3.32E-15 5.33E-15 6.00E-14 2.12E-15 7.25E-14 2.54E-14 7.30E-15 1.82E-14 -1.00E-01-1.00E-01 0.2500 0.0000 0.5000 1 4.26040E-14 kpt; spin; max resid(k); each band: 2.07E-14 1.05E-14 5.52E-15 7.17E-15 4.26E-14 6.34E-15 4.54E-15 4.33E-15 -1.00E-01-1.00E-01 0.5000 0.0000 0.5000 1 1.63490E-14 kpt; spin; max resid(k); each band: 2.41E-15 1.60E-14 4.61E-15 1.57E-14 2.82E-15 9.05E-15 1.63E-14 1.06E-14 -1.00E-01-1.00E-01 -0.2500 0.0000 0.5000 1 2.43421E-14 kpt; spin; max resid(k); each band: 2.43E-14 2.16E-15 6.42E-15 7.34E-15 7.46E-15 2.40E-14 5.16E-15 5.42E-15 -1.00E-01-1.00E-01 0.0000 0.2500 0.5000 1 2.62016E-14 kpt; spin; max resid(k); each band: 2.62E-14 2.28E-15 1.07E-14 6.16E-15 6.35E-15 7.26E-15 1.54E-14 1.22E-14 -1.00E-01-1.00E-01 0.2500 0.2500 0.5000 1 2.03594E-14 kpt; spin; max resid(k); each band: 2.04E-14 9.76E-15 6.88E-15 1.29E-14 1.30E-14 1.67E-14 6.69E-15 1.09E-14 -1.00E-01-1.00E-01 0.5000 0.2500 0.5000 1 2.37814E-14 kpt; spin; max resid(k); each band: 2.85E-15 4.21E-15 6.70E-15 8.77E-15 1.14E-14 2.38E-14 6.21E-15 8.27E-15 -1.00E-01-1.00E-01 -0.2500 0.2500 0.5000 1 3.31391E-14 kpt; spin; max resid(k); each band: 3.59E-15 6.07E-15 9.54E-15 3.31E-14 2.01E-14 7.92E-15 3.66E-15 3.09E-15 -1.00E-01-1.00E-01 0.0000 0.5000 0.5000 1 1.80870E-14 kpt; spin; max resid(k); each band: 1.12E-14 1.98E-15 1.81E-14 6.23E-15 6.45E-15 4.26E-15 1.66E-14 1.23E-15 -1.00E-01-1.00E-01 0.2500 0.5000 0.5000 1 2.53103E-14 kpt; spin; max resid(k); each band: 1.33E-14 2.55E-15 1.37E-14 7.60E-15 2.53E-14 8.28E-15 1.14E-14 6.75E-15 -1.00E-01-1.00E-01 0.5000 0.5000 0.5000 1 1.49791E-14 kpt; spin; max resid(k); each band: 1.50E-14 2.18E-15 1.49E-14 4.66E-15 8.55E-15 2.64E-15 1.49E-14 8.08E-16 -1.00E-01-1.00E-01 -0.2500 0.5000 0.5000 1 1.93062E-14 kpt; spin; max resid(k); each band: 1.89E-15 7.18E-15 6.29E-15 1.21E-14 1.24E-14 1.93E-14 7.56E-15 1.32E-14 -1.00E-01-1.00E-01 0.0000 -0.2500 0.5000 1 1.56345E-14 kpt; spin; max resid(k); each band: 6.72E-15 7.45E-15 9.36E-15 8.92E-15 6.48E-15 6.31E-15 7.89E-15 1.56E-14 -1.00E-01-1.00E-01 0.2500 -0.2500 0.5000 1 4.80532E-14 kpt; spin; max resid(k); each band: 3.23E-14 1.82E-15 8.40E-15 5.32E-15 6.65E-15 4.81E-14 7.88E-15 6.51E-15 -1.00E-01-1.00E-01 0.5000 -0.2500 0.5000 1 1.25041E-14 kpt; spin; max resid(k); each band: 1.25E-14 2.73E-15 9.24E-15 7.13E-15 3.83E-15 7.70E-15 3.85E-15 1.12E-14 -1.00E-01-1.00E-01 -0.2500 -0.2500 0.5000 1 2.51121E-14 kpt; spin; max resid(k); each band: 9.92E-15 2.53E-15 1.30E-14 6.39E-15 2.51E-14 8.68E-15 1.34E-14 6.80E-15 -1.00E-01-1.00E-01 0.0000 0.0000 -0.2500 1 5.24997E-14 kpt; spin; max resid(k); each band: 6.44E-15 5.04E-15 1.01E-14 5.25E-14 2.14E-14 3.31E-14 4.23E-14 1.82E-14 -1.00E-01-1.00E-01 0.2500 0.0000 -0.2500 1 2.08145E-14 kpt; spin; max resid(k); each band: 7.79E-15 6.91E-15 8.07E-15 1.73E-14 1.62E-14 1.01E-14 2.08E-14 1.61E-14 -1.00E-01-1.00E-01 outwf : prtvol=0 or 1, do not print more k-points. Thirteen components of 2nd-order total energy (hartree) are 1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions kin0= 1.02662786E+01 eigvalue= 1.06254593E+00 local= -2.87988195E-01 4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs loc psp = -2.25445299E+01 Hartree= 1.46618436E+00 xc= -8.03953459E-01 note that "loc psp" includes a xc core correction that could be resolved 7,8,9: eventually, occupation + non-local contributions edocc= 2.29965480E+00 enl0= -4.77582818E-02 enl1= -5.36539898E+00 1-9 gives the relaxation energy (to be shifted if some occ is /=2.0) erelax= -1.39549652E+01 10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald fr.local= 1.24380029E+01 fr.nonlo= 2.61816135E+00 Ewald= 1.34612255E+00 13,14 Frozen wf xc core corrections (1) and (2) frxc 1 = -1.97324697E+00 frxc 2 = 9.07253996E-01 Resulting in : 2DEtotal= 0.1381328667E+01 Ha. Also 2DEtotal= 0.375878645856E+02 eV (2DErelax= -1.3954965163E+01 Ha. 2DEnonrelax= 1.5336293829E+01 Ha) ( non-var. 2DEtotal : 1.3813293876E+00 Ha) -------------------------------------------------------------------------------- Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.500000 Perturbation : displacement of atom 1 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. -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t90o_DS1_WFK - newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 4 88 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 5 88 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 6 89 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 7 89 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 8 88 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 9 86 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 10 89 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 11 86 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 12 89 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 13 88 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 14 88 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 15 89 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 16 89 - newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 17 98 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 18 95 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 19 82 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 20 95 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 21 95 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 22 91 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 23 91 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 24 95 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 25 82 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 26 91 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 27 82 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 28 91 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 29 95 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 30 95 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 31 91 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 32 91 - newkpt: read input wf with ikpt,npw= 9 52, make ikpt,npw= 33 104 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 34 94 - newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 35 84 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 36 94 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 37 94 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 38 90 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 39 90 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 40 94 - newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 41 84 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 42 90 - newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 43 84 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 44 90 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 45 94 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 46 94 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 47 90 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 48 90 - newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 49 98 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 50 95 - newkpt : prtvol=0 or 1, do not print more k-points. -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t90o_DS1_WFK - newkpt: read input wf with ikpt,npw= 9 52, make ikpt,npw= 1 104 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 2 94 - newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 3 84 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 4 94 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 5 94 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 6 90 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 7 90 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 8 94 - newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 9 84 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 10 90 - newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 11 84 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 12 90 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 13 94 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 14 94 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 15 90 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 16 90 - newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 17 98 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 18 95 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 19 82 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 20 95 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 21 95 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 22 91 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 23 91 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 24 95 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 25 82 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 26 91 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 27 82 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 28 91 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 29 95 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 30 95 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 31 91 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 32 91 - newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 33 97 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 34 88 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 35 86 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 36 88 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 37 88 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 38 89 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 39 89 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 40 88 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 41 86 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 42 89 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 43 86 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 44 89 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 45 88 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 46 88 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 47 89 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 48 89 - newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 49 98 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 50 95 - newkpt : prtvol=0 or 1, do not print more k-points. dfpt_looppert : total number of electrons, from k and k+q fully or partially occupied states are 8.000000E+00 and 8.000000E+00. Initialisation of the first-order wave-functions : ireadwf= 0 P newkpt: treating 10 bands with npw= 104 for ikpt= 1 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 2 by node 0 P newkpt: treating 10 bands with npw= 84 for ikpt= 3 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 4 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 5 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 6 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 7 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 8 by node 0 P newkpt: treating 10 bands with npw= 84 for ikpt= 9 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 10 by node 0 P newkpt: treating 10 bands with npw= 84 for ikpt= 11 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 12 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 13 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 14 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 15 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 16 by node 0 P newkpt: treating 10 bands with npw= 98 for ikpt= 17 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 18 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 19 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 20 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 21 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 22 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 23 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 24 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 25 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 26 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 27 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 28 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 29 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 30 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 31 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 32 by node 0 P newkpt: treating 10 bands with npw= 97 for ikpt= 33 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 34 by node 0 P newkpt: treating 10 bands with npw= 86 for ikpt= 35 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 36 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 37 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 38 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 39 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 40 by node 0 P newkpt: treating 10 bands with npw= 86 for ikpt= 41 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 42 by node 0 P newkpt: treating 10 bands with npw= 86 for ikpt= 43 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 44 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 45 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 46 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 47 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 48 by node 0 P newkpt: treating 10 bands with npw= 98 for ikpt= 49 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 50 by node 0 newkpt: prtvol=0 or 1, do not print more k-points. iter 2DEtotal(Ha) deltaE(Ha) residm vres2 -ETOT 1 1.5156605592928 -1.382E+01 4.569E-02 1.623E+01 ETOT 2 1.3860473011164 -1.296E-01 1.784E-04 5.626E-01 ETOT 3 1.3814437196802 -4.604E-03 5.595E-06 6.709E-03 ETOT 4 1.3813287110232 -1.150E-04 3.647E-08 1.209E-05 ETOT 5 1.3813287379646 2.694E-08 3.333E-11 3.373E-05 ETOT 6 1.3813286707205 -6.724E-08 1.703E-12 9.293E-07 ETOT 7 1.3813286689767 -1.744E-09 5.230E-14 1.118E-09 At SCF step 7 vres2 = 1.12E-09 < tolvrs= 1.00E-08 =>converged. ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= -2.0000E-02; max= 5.2298E-14 0.0000 0.0000 0.0000 1 4.34905E-14 kpt; spin; max resid(k); each band: 4.33E-15 8.22E-15 1.38E-14 3.21E-14 2.26E-14 1.79E-14 2.40E-14 4.35E-14 -1.00E-01-1.00E-01 0.2500 0.0000 0.0000 1 1.90621E-14 kpt; spin; max resid(k); each band: 5.23E-15 7.46E-15 1.91E-14 9.64E-15 5.05E-15 5.78E-15 8.70E-15 6.28E-15 -1.00E-01-1.00E-01 0.5000 0.0000 0.0000 1 1.75794E-14 kpt; spin; max resid(k); each band: 5.29E-15 1.76E-14 7.30E-15 1.18E-14 5.94E-15 8.30E-15 3.63E-15 8.27E-15 -1.00E-01-1.00E-01 -0.2500 0.0000 0.0000 1 1.98438E-14 kpt; spin; max resid(k); each band: 5.32E-15 7.26E-15 1.98E-14 9.69E-15 5.11E-15 5.83E-15 8.68E-15 6.27E-15 -1.00E-01-1.00E-01 0.0000 0.2500 0.0000 1 2.78863E-14 kpt; spin; max resid(k); each band: 4.25E-15 6.01E-15 4.13E-15 5.69E-15 1.76E-14 8.91E-15 9.03E-15 2.79E-14 -1.00E-01-1.00E-01 0.2500 0.2500 0.0000 1 2.11234E-14 kpt; spin; max resid(k); each band: 3.01E-15 3.49E-15 4.98E-15 3.96E-15 2.11E-14 6.69E-15 2.75E-15 2.94E-15 -1.00E-01-1.00E-01 0.5000 0.2500 0.0000 1 2.11401E-14 kpt; spin; max resid(k); each band: 3.10E-15 3.51E-15 4.99E-15 3.86E-15 2.11E-14 6.62E-15 2.79E-15 3.07E-15 -1.00E-01-1.00E-01 -0.2500 0.2500 0.0000 1 2.80796E-14 kpt; spin; max resid(k); each band: 4.30E-15 5.99E-15 4.11E-15 5.67E-15 1.76E-14 8.89E-15 9.12E-15 2.81E-14 -1.00E-01-1.00E-01 0.0000 0.5000 0.0000 1 1.20343E-14 kpt; spin; max resid(k); each band: 4.97E-15 7.43E-15 9.42E-15 7.82E-15 2.45E-15 1.20E-14 2.83E-15 9.24E-15 -1.00E-01-1.00E-01 0.2500 0.5000 0.0000 1 1.14769E-14 kpt; spin; max resid(k); each band: 4.25E-15 5.59E-15 5.75E-15 3.38E-15 7.87E-15 7.67E-15 8.37E-15 1.15E-14 -1.00E-01-1.00E-01 0.5000 0.5000 0.0000 1 1.18020E-14 kpt; spin; max resid(k); each band: 4.96E-15 7.41E-15 9.35E-15 7.91E-15 2.48E-15 1.18E-14 2.86E-15 9.29E-15 -1.00E-01-1.00E-01 -0.2500 0.5000 0.0000 1 1.28528E-14 kpt; spin; max resid(k); each band: 3.36E-15 6.23E-15 4.98E-15 3.67E-15 1.29E-14 6.59E-15 8.40E-15 3.15E-15 -1.00E-01-1.00E-01 0.0000 -0.2500 0.0000 1 3.23962E-14 kpt; spin; max resid(k); each band: 4.40E-15 8.22E-15 8.32E-15 6.35E-15 4.83E-15 6.00E-15 4.54E-15 3.24E-14 -1.00E-01-1.00E-01 0.2500 -0.2500 0.0000 1 3.24997E-14 kpt; spin; max resid(k); each band: 4.42E-15 8.18E-15 8.77E-15 6.35E-15 4.83E-15 6.07E-15 4.57E-15 3.25E-14 -1.00E-01-1.00E-01 0.5000 -0.2500 0.0000 1 1.69011E-14 kpt; spin; max resid(k); each band: 3.57E-15 3.58E-15 5.37E-15 3.57E-15 1.69E-14 7.38E-15 4.64E-15 2.02E-15 -1.00E-01-1.00E-01 -0.2500 -0.2500 0.0000 1 1.70265E-14 kpt; spin; max resid(k); each band: 3.57E-15 3.57E-15 5.40E-15 3.55E-15 1.70E-14 7.45E-15 4.64E-15 2.02E-15 -1.00E-01-1.00E-01 0.0000 0.0000 0.2500 1 2.03035E-14 kpt; spin; max resid(k); each band: 4.59E-15 1.87E-14 6.39E-15 6.08E-15 2.03E-14 1.82E-14 7.33E-15 6.52E-15 -1.00E-01-1.00E-01 0.2500 0.0000 0.2500 1 1.75313E-14 kpt; spin; max resid(k); each band: 6.96E-15 4.47E-15 9.51E-15 1.39E-14 4.68E-15 6.22E-15 7.85E-15 1.75E-14 -1.00E-01-1.00E-01 0.5000 0.0000 0.2500 1 2.18686E-14 kpt; spin; max resid(k); each band: 7.48E-15 4.48E-15 7.21E-15 5.53E-15 9.52E-15 2.31E-15 7.57E-15 2.19E-14 -1.00E-01-1.00E-01 -0.2500 0.0000 0.2500 1 1.75677E-14 kpt; spin; max resid(k); each band: 7.08E-15 4.46E-15 9.56E-15 1.39E-14 4.74E-15 6.23E-15 7.91E-15 1.76E-14 -1.00E-01-1.00E-01 0.0000 0.2500 0.2500 1 1.62256E-14 kpt; spin; max resid(k); each band: 6.44E-15 4.00E-15 5.39E-15 9.97E-15 1.62E-14 5.96E-15 8.21E-15 1.30E-14 -1.00E-01-1.00E-01 0.2500 0.2500 0.2500 1 1.65992E-14 kpt; spin; max resid(k); each band: 4.45E-15 3.82E-15 6.78E-15 3.92E-15 9.53E-15 1.11E-14 3.38E-15 1.66E-14 -1.00E-01-1.00E-01 0.5000 0.2500 0.2500 1 1.72824E-14 kpt; spin; max resid(k); each band: 4.50E-15 3.82E-15 6.84E-15 3.87E-15 9.63E-15 1.11E-14 3.31E-15 1.73E-14 -1.00E-01-1.00E-01 -0.2500 0.2500 0.2500 1 1.61131E-14 kpt; spin; max resid(k); each band: 6.41E-15 3.99E-15 5.36E-15 9.90E-15 1.61E-14 5.93E-15 8.21E-15 1.31E-14 -1.00E-01-1.00E-01 0.0000 0.5000 0.2500 1 1.43129E-14 kpt; spin; max resid(k); each band: 7.52E-15 4.16E-15 5.87E-15 4.33E-15 7.29E-15 4.06E-15 3.42E-15 1.43E-14 -1.00E-01-1.00E-01 0.2500 0.5000 0.2500 1 3.09282E-14 kpt; spin; max resid(k); each band: 5.50E-15 5.48E-15 3.09E-14 3.98E-15 8.60E-15 7.81E-15 1.15E-14 2.42E-14 -1.00E-01-1.00E-01 0.5000 0.5000 0.2500 1 1.43186E-14 kpt; spin; max resid(k); each band: 7.50E-15 4.17E-15 5.87E-15 4.33E-15 7.34E-15 4.00E-15 3.44E-15 1.43E-14 -1.00E-01-1.00E-01 -0.2500 0.5000 0.2500 1 1.75683E-14 kpt; spin; max resid(k); each band: 5.49E-15 3.27E-15 6.38E-15 3.61E-15 9.15E-15 2.29E-15 1.76E-14 9.97E-15 -1.00E-01-1.00E-01 0.0000 -0.2500 0.2500 1 1.45630E-14 kpt; spin; max resid(k); each band: 5.26E-15 3.50E-15 4.23E-15 7.67E-15 3.69E-15 9.15E-15 5.27E-15 1.46E-14 -1.00E-01-1.00E-01 0.2500 -0.2500 0.2500 1 1.45481E-14 kpt; spin; max resid(k); each band: 5.28E-15 3.51E-15 4.30E-15 7.71E-15 3.69E-15 9.07E-15 5.27E-15 1.45E-14 -1.00E-01-1.00E-01 0.5000 -0.2500 0.2500 1 2.41647E-14 kpt; spin; max resid(k); each band: 3.68E-15 4.18E-15 6.65E-15 4.18E-15 9.78E-15 9.90E-15 2.99E-15 2.42E-14 -1.00E-01-1.00E-01 -0.2500 -0.2500 0.2500 1 2.35988E-14 kpt; spin; max resid(k); each band: 3.72E-15 4.20E-15 6.65E-15 4.16E-15 9.84E-15 9.87E-15 3.07E-15 2.36E-14 -1.00E-01-1.00E-01 0.0000 0.0000 0.5000 1 3.58902E-14 kpt; spin; max resid(k); each band: 2.79E-15 5.07E-15 3.59E-14 1.87E-15 2.26E-14 1.24E-14 1.09E-14 6.79E-15 -1.00E-01-1.00E-01 0.2500 0.0000 0.5000 1 1.35373E-14 kpt; spin; max resid(k); each band: 9.99E-15 5.47E-15 5.89E-15 4.63E-15 3.57E-15 6.93E-15 8.27E-15 1.35E-14 -1.00E-01-1.00E-01 0.5000 0.0000 0.5000 1 1.00719E-14 kpt; spin; max resid(k); each band: 8.14E-15 7.22E-15 3.45E-15 1.00E-14 4.36E-15 1.01E-14 1.35E-15 7.67E-15 -1.00E-01-1.00E-01 -0.2500 0.0000 0.5000 1 1.45661E-14 kpt; spin; max resid(k); each band: 1.46E-14 1.54E-15 5.65E-15 4.06E-15 7.16E-15 4.43E-15 9.71E-15 1.29E-14 -1.00E-01-1.00E-01 0.0000 0.2500 0.5000 1 5.22980E-14 kpt; spin; max resid(k); each band: 1.86E-14 1.19E-14 3.83E-15 3.18E-15 6.91E-15 5.23E-14 4.68E-15 5.79E-15 -1.00E-01-1.00E-01 0.2500 0.2500 0.5000 1 1.02187E-14 kpt; spin; max resid(k); each band: 5.05E-15 7.06E-15 3.41E-15 8.04E-15 7.12E-15 7.47E-15 7.73E-15 1.02E-14 -1.00E-01-1.00E-01 0.5000 0.2500 0.5000 1 9.83189E-15 kpt; spin; max resid(k); each band: 4.38E-15 7.13E-15 3.39E-15 8.07E-15 7.10E-15 7.45E-15 6.98E-15 9.83E-15 -1.00E-01-1.00E-01 -0.2500 0.2500 0.5000 1 4.95134E-14 kpt; spin; max resid(k); each band: 1.08E-14 6.63E-15 4.76E-15 3.37E-15 4.95E-14 6.88E-15 4.21E-15 2.90E-15 -1.00E-01-1.00E-01 0.0000 0.5000 0.5000 1 1.92177E-14 kpt; spin; max resid(k); each band: 1.17E-14 1.04E-14 7.25E-15 1.92E-14 1.02E-14 2.35E-15 7.96E-15 7.21E-16 -1.00E-01-1.00E-01 0.2500 0.5000 0.5000 1 1.22842E-14 kpt; spin; max resid(k); each band: 8.21E-15 1.86E-15 5.15E-15 2.21E-15 1.23E-14 3.19E-15 1.01E-14 4.26E-15 -1.00E-01-1.00E-01 0.5000 0.5000 0.5000 1 1.15941E-14 kpt; spin; max resid(k); each band: 1.16E-14 1.08E-14 7.26E-15 2.97E-15 1.04E-14 2.44E-15 7.95E-15 7.32E-16 -1.00E-01-1.00E-01 -0.2500 0.5000 0.5000 1 1.65397E-14 kpt; spin; max resid(k); each band: 7.14E-15 5.21E-15 1.65E-14 5.02E-15 4.76E-15 1.10E-14 9.89E-15 1.33E-14 -1.00E-01-1.00E-01 0.0000 -0.2500 0.5000 1 4.02725E-14 kpt; spin; max resid(k); each band: 1.53E-14 6.03E-15 6.53E-15 1.61E-14 4.03E-14 8.52E-15 3.45E-15 1.51E-15 -1.00E-01-1.00E-01 0.2500 -0.2500 0.5000 1 3.82436E-14 kpt; spin; max resid(k); each band: 1.50E-14 1.82E-15 1.90E-14 4.46E-15 8.60E-15 3.82E-14 2.18E-15 4.64E-15 -1.00E-01-1.00E-01 0.5000 -0.2500 0.5000 1 1.29033E-14 kpt; spin; max resid(k); each band: 1.04E-14 1.56E-15 8.62E-15 3.18E-15 1.16E-14 4.77E-15 1.29E-14 4.64E-15 -1.00E-01-1.00E-01 -0.2500 -0.2500 0.5000 1 1.32727E-14 kpt; spin; max resid(k); each band: 1.05E-14 1.59E-15 8.69E-15 3.19E-15 1.15E-14 4.76E-15 1.33E-14 5.40E-15 -1.00E-01-1.00E-01 0.0000 0.0000 -0.2500 1 2.08390E-14 kpt; spin; max resid(k); each band: 4.48E-15 2.08E-14 6.49E-15 4.99E-15 2.02E-14 1.80E-14 7.27E-15 6.47E-15 -1.00E-01-1.00E-01 0.2500 0.0000 -0.2500 1 1.74508E-14 kpt; spin; max resid(k); each band: 6.99E-15 4.41E-15 9.62E-15 1.39E-14 4.62E-15 6.16E-15 7.77E-15 1.75E-14 -1.00E-01-1.00E-01 outwf : prtvol=0 or 1, do not print more k-points. Thirteen components of 2nd-order total energy (hartree) are 1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions kin0= 1.02662794E+01 eigvalue= 1.06254686E+00 local= -2.87990488E-01 4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs loc psp = -2.25445299E+01 Hartree= 1.46618438E+00 xc= -8.03953469E-01 note that "loc psp" includes a xc core correction that could be resolved 7,8,9: eventually, occupation + non-local contributions edocc= 2.29965298E+00 enl0= -4.77559100E-02 enl1= -5.36539897E+00 1-9 gives the relaxation energy (to be shifted if some occ is /=2.0) erelax= -1.39549652E+01 10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald fr.local= 1.24380029E+01 fr.nonlo= 2.61816135E+00 Ewald= 1.34612255E+00 13,14 Frozen wf xc core corrections (1) and (2) frxc 1 = -1.97324697E+00 frxc 2 = 9.07253996E-01 Resulting in : 2DEtotal= 0.1381328669E+01 Ha. Also 2DEtotal= 0.375878646483E+02 eV (2DErelax= -1.3954965160E+01 Ha. 2DEnonrelax= 1.5336293829E+01 Ha) ( non-var. 2DEtotal : 1.3813293814E+00 Ha) -------------------------------------------------------------------------------- Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.500000 Perturbation : displacement of atom 1 along direction 3 Found 6 symmetries that leave the perturbation invariant. symkpt : the number of k-points, thanks to the symmetries, is reduced to 20 . -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t90o_DS1_WFK - newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 4 88 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 5 89 - newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 6 98 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 7 95 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 8 82 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 9 95 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 10 91 - newkpt: read input wf with ikpt,npw= 9 52, make ikpt,npw= 11 104 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 12 94 - newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 13 84 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 14 94 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 15 90 - newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 16 98 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 17 95 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 18 82 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 19 95 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 20 91 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t90o_DS1_WFK - newkpt: read input wf with ikpt,npw= 9 52, make ikpt,npw= 1 104 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 2 94 - newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 3 84 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 4 94 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 5 90 - newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 6 98 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 7 95 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 8 82 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 9 95 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 10 91 - newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 11 97 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 12 88 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 13 86 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 14 88 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 15 89 - newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 16 98 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 17 95 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 18 82 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 19 95 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 20 91 dfpt_looppert : total number of electrons, from k and k+q fully or partially occupied states are 8.000000E+00 and 8.000000E+00. Initialisation of the first-order wave-functions : ireadwf= 0 P newkpt: treating 10 bands with npw= 104 for ikpt= 1 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 2 by node 0 P newkpt: treating 10 bands with npw= 84 for ikpt= 3 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 4 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 5 by node 0 P newkpt: treating 10 bands with npw= 98 for ikpt= 6 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 7 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 8 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 9 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 10 by node 0 P newkpt: treating 10 bands with npw= 97 for ikpt= 11 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 12 by node 0 P newkpt: treating 10 bands with npw= 86 for ikpt= 13 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 14 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 15 by node 0 P newkpt: treating 10 bands with npw= 98 for ikpt= 16 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 17 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 18 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 19 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 20 by node 0 iter 2DEtotal(Ha) deltaE(Ha) residm vres2 -ETOT 1 22688.783426282 2.253E+04 7.128E-01 1.512E+07 ETOT 2 44594.429162302 2.191E+04 2.868E+00 2.551E+07 ETOT 3 926.09119836799 -4.367E+04 1.611E+00 2.553E+05 ETOT 4 22.254525475519 -9.038E+02 3.802E-02 7.828E+01 ETOT 5 22.114211354866 -1.403E-01 3.042E-05 8.610E-02 ETOT 6 22.113443237380 -7.681E-04 1.213E-07 3.744E-04 ETOT 7 22.113441063112 -2.174E-06 7.082E-10 4.621E-04 ETOT 8 22.113440248797 -8.143E-07 3.057E-11 5.189E-05 ETOT 9 22.113440154240 -9.456E-08 4.229E-12 1.024E-07 ETOT 10 22.113440154083 -1.565E-10 1.043E-14 2.881E-09 At SCF step 10 vres2 = 2.88E-09 < tolvrs= 1.00E-08 =>converged. ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= -2.0000E-02; max= 1.0431E-14 0.0000 0.0000 0.0000 1 5.40921E-15 kpt; spin; max resid(k); each band: 2.60E-16 9.22E-16 1.44E-15 7.04E-16 2.28E-15 5.41E-15 9.97E-16 9.95E-16 -1.00E-01-1.00E-01 0.2500 0.0000 0.0000 1 4.07113E-15 kpt; spin; max resid(k); each band: 1.35E-16 5.65E-16 4.04E-16 1.11E-15 1.42E-15 3.12E-15 4.07E-15 2.60E-15 -1.00E-01-1.00E-01 0.5000 0.0000 0.0000 1 7.90063E-15 kpt; spin; max resid(k); each band: 4.20E-16 3.34E-17 4.87E-16 1.10E-15 2.45E-15 1.46E-15 7.90E-15 2.36E-15 -1.00E-01-1.00E-01 -0.2500 0.0000 0.0000 1 4.16130E-15 kpt; spin; max resid(k); each band: 1.60E-16 5.73E-16 3.50E-16 7.71E-16 2.09E-15 4.16E-15 3.83E-15 3.07E-15 -1.00E-01-1.00E-01 0.2500 0.2500 0.0000 1 4.06455E-15 kpt; spin; max resid(k); each band: 1.21E-16 5.80E-16 1.92E-16 6.53E-16 4.99E-16 3.80E-15 1.16E-15 4.06E-15 -1.00E-01-1.00E-01 0.0000 0.0000 0.2500 1 1.02408E-14 kpt; spin; max resid(k); each band: 7.37E-16 2.29E-16 2.41E-16 4.23E-15 1.02E-14 3.31E-15 3.94E-15 2.38E-15 -1.00E-01-1.00E-01 0.2500 0.0000 0.2500 1 9.96800E-15 kpt; spin; max resid(k); each band: 3.59E-16 4.35E-16 5.62E-16 7.65E-16 8.78E-16 3.28E-15 1.11E-15 9.97E-15 -1.00E-01-1.00E-01 0.5000 0.0000 0.2500 1 5.55820E-15 kpt; spin; max resid(k); each band: 1.81E-15 1.81E-16 4.05E-16 3.95E-16 1.30E-15 2.44E-15 1.53E-15 5.56E-15 -1.00E-01-1.00E-01 -0.2500 0.0000 0.2500 1 9.76907E-15 kpt; spin; max resid(k); each band: 4.23E-16 4.59E-16 4.78E-16 5.70E-16 9.51E-16 3.27E-15 9.77E-15 8.07E-15 -1.00E-01-1.00E-01 0.2500 0.2500 0.2500 1 1.04309E-14 kpt; spin; max resid(k); each band: 1.81E-16 4.79E-16 4.77E-16 3.47E-16 7.16E-16 9.58E-16 1.11E-15 1.04E-14 -1.00E-01-1.00E-01 0.0000 0.0000 0.5000 1 7.99687E-15 kpt; spin; max resid(k); each band: 8.11E-16 2.84E-16 4.43E-16 6.56E-15 3.06E-15 8.00E-15 4.13E-15 7.47E-15 -1.00E-01-1.00E-01 0.2500 0.0000 0.5000 1 2.61161E-15 kpt; spin; max resid(k); each band: 7.17E-16 1.76E-15 1.48E-15 2.30E-15 2.61E-15 2.60E-15 1.53E-15 1.21E-16 -1.00E-01-1.00E-01 0.5000 0.0000 0.5000 1 7.06811E-15 kpt; spin; max resid(k); each band: 5.99E-16 2.58E-16 2.33E-15 6.26E-16 7.07E-15 2.94E-15 6.34E-15 2.65E-16 -1.00E-01-1.00E-01 -0.2500 0.0000 0.5000 1 4.36111E-15 kpt; spin; max resid(k); each band: 2.10E-15 4.54E-16 2.84E-15 4.05E-16 2.70E-15 4.36E-15 9.64E-17 3.39E-16 -1.00E-01-1.00E-01 0.2500 0.2500 0.5000 1 6.49467E-15 kpt; spin; max resid(k); each band: 3.81E-16 7.93E-16 7.66E-16 4.85E-16 3.00E-16 2.09E-15 6.49E-15 1.28E-15 -1.00E-01-1.00E-01 0.0000 0.0000 -0.2500 1 2.84689E-15 kpt; spin; max resid(k); each band: 1.05E-15 1.57E-16 3.97E-16 2.62E-15 1.30E-15 1.36E-15 1.67E-15 2.85E-15 -1.00E-01-1.00E-01 0.2500 0.0000 -0.2500 1 8.54758E-15 kpt; spin; max resid(k); each band: 4.30E-16 2.91E-16 6.15E-16 1.24E-15 9.23E-16 3.22E-15 8.55E-15 4.81E-15 -1.00E-01-1.00E-01 0.5000 0.0000 -0.2500 1 5.97286E-15 kpt; spin; max resid(k); each band: 5.26E-16 3.19E-16 2.12E-16 2.56E-16 3.55E-15 2.26E-15 1.06E-15 5.97E-15 -1.00E-01-1.00E-01 -0.2500 0.0000 -0.2500 1 6.36883E-15 kpt; spin; max resid(k); each band: 5.76E-16 3.00E-16 4.74E-16 9.11E-16 9.19E-16 3.34E-15 4.52E-15 6.37E-15 -1.00E-01-1.00E-01 0.2500 0.2500 -0.2500 1 1.12947E-14 kpt; spin; max resid(k); each band: 1.97E-16 3.70E-16 8.43E-16 5.29E-16 6.36E-16 6.88E-16 1.32E-15 1.13E-14 -1.00E-01-1.00E-01 Thirteen components of 2nd-order total energy (hartree) are 1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions kin0= 3.24982042E+01 eigvalue= 3.18821414E+00 local= -1.53808457E+00 4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs loc psp = -2.62686743E+02 Hartree= 1.02739519E+02 xc= -6.37854160E+00 note that "loc psp" includes a xc core correction that could be resolved 7,8,9: eventually, occupation + non-local contributions edocc= 9.84181491E+00 enl0= -2.42725060E-01 enl1= -1.75300787E+01 1-9 gives the relaxation energy (to be shifted if some occ is /=2.0) erelax= -1.40108420E+02 10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald fr.local= 3.29837567E+01 fr.nonlo= 6.80566547E+00 Ewald= 1.25434837E+02 13,14 Frozen wf xc core corrections (1) and (2) frxc 1 = -5.13399743E+00 frxc 2 = 2.13159845E+00 Resulting in : 2DEtotal= 0.2211344015E+02 Ha. Also 2DEtotal= 0.601737308498E+03 eV (2DErelax= -1.4010842050E+02 Ha. 2DEnonrelax= 1.6222186065E+02 Ha) ( non-var. 2DEtotal : 2.2113449908E+01 Ha) -------------------------------------------------------------------------------- Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.500000 Perturbation : displacement of atom 2 along direction 1 The set of symmetries contains only one element for this perturbation. symkpt : not enough symmetry to change the number of k points. -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t90o_DS1_WFK - newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 4 88 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 5 88 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 6 89 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 7 89 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 8 88 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 9 86 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 10 89 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 11 86 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 12 89 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 13 88 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 14 88 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 15 89 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 16 89 - newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 17 98 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 18 95 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 19 82 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 20 95 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 21 95 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 22 91 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 23 91 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 24 95 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 25 82 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 26 91 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 27 82 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 28 91 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 29 95 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 30 95 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 31 91 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 32 91 - newkpt: read input wf with ikpt,npw= 9 52, make ikpt,npw= 33 104 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 34 94 - newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 35 84 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 36 94 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 37 94 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 38 90 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 39 90 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 40 94 - newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 41 84 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 42 90 - newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 43 84 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 44 90 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 45 94 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 46 94 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 47 90 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 48 90 - newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 49 98 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 50 95 - newkpt : prtvol=0 or 1, do not print more k-points. -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t90o_DS1_WFK - newkpt: read input wf with ikpt,npw= 9 52, make ikpt,npw= 1 104 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 2 94 - newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 3 84 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 4 94 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 5 94 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 6 90 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 7 90 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 8 94 - newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 9 84 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 10 90 - newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 11 84 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 12 90 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 13 94 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 14 94 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 15 90 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 16 90 - newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 17 98 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 18 95 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 19 82 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 20 95 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 21 95 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 22 91 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 23 91 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 24 95 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 25 82 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 26 91 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 27 82 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 28 91 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 29 95 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 30 95 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 31 91 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 32 91 - newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 33 97 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 34 88 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 35 86 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 36 88 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 37 88 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 38 89 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 39 89 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 40 88 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 41 86 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 42 89 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 43 86 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 44 89 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 45 88 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 46 88 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 47 89 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 48 89 - newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 49 98 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 50 95 - newkpt : prtvol=0 or 1, do not print more k-points. dfpt_looppert : total number of electrons, from k and k+q fully or partially occupied states are 8.000000E+00 and 8.000000E+00. Initialisation of the first-order wave-functions : ireadwf= 0 P newkpt: treating 10 bands with npw= 104 for ikpt= 1 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 2 by node 0 P newkpt: treating 10 bands with npw= 84 for ikpt= 3 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 4 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 5 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 6 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 7 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 8 by node 0 P newkpt: treating 10 bands with npw= 84 for ikpt= 9 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 10 by node 0 P newkpt: treating 10 bands with npw= 84 for ikpt= 11 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 12 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 13 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 14 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 15 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 16 by node 0 P newkpt: treating 10 bands with npw= 98 for ikpt= 17 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 18 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 19 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 20 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 21 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 22 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 23 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 24 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 25 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 26 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 27 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 28 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 29 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 30 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 31 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 32 by node 0 P newkpt: treating 10 bands with npw= 97 for ikpt= 33 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 34 by node 0 P newkpt: treating 10 bands with npw= 86 for ikpt= 35 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 36 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 37 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 38 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 39 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 40 by node 0 P newkpt: treating 10 bands with npw= 86 for ikpt= 41 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 42 by node 0 P newkpt: treating 10 bands with npw= 86 for ikpt= 43 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 44 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 45 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 46 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 47 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 48 by node 0 P newkpt: treating 10 bands with npw= 98 for ikpt= 49 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 50 by node 0 newkpt: prtvol=0 or 1, do not print more k-points. iter 2DEtotal(Ha) deltaE(Ha) residm vres2 -ETOT 1 1.5156491385589 -1.382E+01 6.788E-02 1.622E+01 ETOT 2 1.3860483438665 -1.296E-01 4.231E-04 5.627E-01 ETOT 3 1.3814439586408 -4.604E-03 5.596E-06 6.712E-03 ETOT 4 1.3813289004160 -1.151E-04 3.647E-08 1.086E-05 ETOT 5 1.3813289028108 2.395E-09 3.305E-11 2.046E-05 ETOT 6 1.3813288652730 -3.754E-08 1.317E-12 1.500E-06 ETOT 7 1.3813288622473 -3.026E-09 9.330E-14 1.363E-10 At SCF step 7 vres2 = 1.36E-10 < tolvrs= 1.00E-08 =>converged. ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= -2.0000E-02; max= 9.3298E-14 0.0000 0.0000 0.0000 1 9.32979E-14 kpt; spin; max resid(k); each band: 5.01E-15 9.61E-15 2.54E-14 1.43E-14 3.68E-14 2.33E-14 5.74E-14 9.33E-14 -1.00E-01-1.00E-01 0.2500 0.0000 0.0000 1 4.05354E-14 kpt; spin; max resid(k); each band: 4.19E-15 1.42E-14 1.51E-14 1.45E-14 8.07E-15 4.58E-15 1.49E-14 4.05E-14 -1.00E-01-1.00E-01 0.5000 0.0000 0.0000 1 1.35580E-14 kpt; spin; max resid(k); each band: 7.91E-15 6.98E-15 1.24E-14 9.36E-15 6.61E-15 1.36E-14 7.05E-15 8.55E-15 -1.00E-01-1.00E-01 -0.2500 0.0000 0.0000 1 3.19060E-14 kpt; spin; max resid(k); each band: 4.51E-15 6.30E-15 8.10E-15 1.14E-14 2.63E-14 9.79E-15 1.94E-14 3.19E-14 -1.00E-01-1.00E-01 0.0000 0.2500 0.0000 1 2.26364E-14 kpt; spin; max resid(k); each band: 5.51E-15 1.09E-14 7.62E-15 1.76E-14 7.25E-15 5.12E-15 2.26E-14 8.54E-15 -1.00E-01-1.00E-01 0.2500 0.2500 0.0000 1 1.21561E-14 kpt; spin; max resid(k); each band: 4.38E-15 1.22E-14 8.33E-15 3.67E-15 5.62E-15 7.42E-15 3.88E-15 6.41E-15 -1.00E-01-1.00E-01 0.5000 0.2500 0.0000 1 3.06025E-14 kpt; spin; max resid(k); each band: 4.28E-15 1.43E-14 2.83E-15 7.19E-15 3.06E-14 8.77E-15 7.71E-15 4.52E-15 -1.00E-01-1.00E-01 -0.2500 0.2500 0.0000 1 3.29528E-14 kpt; spin; max resid(k); each band: 4.56E-15 6.17E-15 8.05E-15 1.15E-14 2.61E-14 9.89E-15 1.94E-14 3.30E-14 -1.00E-01-1.00E-01 0.0000 0.5000 0.0000 1 2.69010E-14 kpt; spin; max resid(k); each band: 8.30E-15 1.30E-14 2.69E-14 1.22E-14 9.78E-15 1.07E-14 1.05E-14 8.84E-15 -1.00E-01-1.00E-01 0.2500 0.5000 0.0000 1 1.19679E-14 kpt; spin; max resid(k); each band: 4.32E-15 1.20E-14 8.32E-15 3.67E-15 5.74E-15 7.36E-15 3.91E-15 6.33E-15 -1.00E-01-1.00E-01 0.5000 0.5000 0.0000 1 1.36147E-14 kpt; spin; max resid(k); each band: 7.78E-15 6.92E-15 1.20E-14 9.66E-15 6.55E-15 1.36E-14 7.08E-15 8.49E-15 -1.00E-01-1.00E-01 -0.2500 0.5000 0.0000 1 3.71644E-14 kpt; spin; max resid(k); each band: 4.23E-15 1.22E-14 4.99E-15 2.28E-14 3.72E-14 8.11E-15 2.57E-15 5.22E-15 -1.00E-01-1.00E-01 0.0000 -0.2500 0.0000 1 2.24515E-14 kpt; spin; max resid(k); each band: 5.54E-15 1.09E-14 7.69E-15 1.76E-14 6.50E-15 5.10E-15 2.25E-14 8.66E-15 -1.00E-01-1.00E-01 0.2500 -0.2500 0.0000 1 4.16375E-14 kpt; spin; max resid(k); each band: 4.20E-15 1.46E-14 1.51E-14 1.47E-14 7.94E-15 4.96E-15 1.52E-14 4.16E-14 -1.00E-01-1.00E-01 0.5000 -0.2500 0.0000 1 2.00733E-14 kpt; spin; max resid(k); each band: 4.94E-15 1.31E-14 1.03E-14 4.43E-15 2.01E-14 7.72E-15 9.44E-15 5.07E-15 -1.00E-01-1.00E-01 -0.2500 -0.2500 0.0000 1 3.68454E-14 kpt; spin; max resid(k); each band: 4.26E-15 1.24E-14 5.05E-15 2.31E-14 3.68E-14 8.22E-15 2.40E-15 5.28E-15 -1.00E-01-1.00E-01 0.0000 0.0000 0.2500 1 4.24907E-14 kpt; spin; max resid(k); each band: 6.53E-15 5.00E-15 1.03E-14 5.00E-15 2.16E-14 3.32E-14 4.25E-14 1.81E-14 -1.00E-01-1.00E-01 0.2500 0.0000 0.2500 1 1.97463E-14 kpt; spin; max resid(k); each band: 6.83E-15 5.37E-15 6.39E-15 1.44E-14 3.20E-15 1.35E-14 1.86E-14 1.97E-14 -1.00E-01-1.00E-01 0.5000 0.0000 0.2500 1 1.38512E-14 kpt; spin; max resid(k); each band: 1.10E-14 8.18E-15 8.27E-15 8.61E-15 1.30E-14 3.61E-15 7.05E-15 1.39E-14 -1.00E-01-1.00E-01 -0.2500 0.0000 0.2500 1 2.05091E-14 kpt; spin; max resid(k); each band: 7.76E-15 6.87E-15 8.24E-15 1.73E-14 1.67E-14 1.05E-14 2.05E-14 1.59E-14 -1.00E-01-1.00E-01 0.0000 0.2500 0.2500 1 2.56818E-14 kpt; spin; max resid(k); each band: 7.68E-15 6.58E-15 9.38E-15 2.57E-14 4.36E-15 1.06E-14 2.43E-14 2.07E-14 -1.00E-01-1.00E-01 0.2500 0.2500 0.2500 1 2.59084E-14 kpt; spin; max resid(k); each band: 4.96E-15 7.17E-15 1.32E-14 9.37E-15 1.50E-14 3.21E-15 2.43E-14 2.59E-14 -1.00E-01-1.00E-01 0.5000 0.2500 0.2500 1 1.40615E-14 kpt; spin; max resid(k); each band: 7.22E-15 4.94E-15 1.34E-14 9.70E-15 1.15E-14 4.99E-15 5.14E-15 1.41E-14 -1.00E-01-1.00E-01 -0.2500 0.2500 0.2500 1 2.07541E-14 kpt; spin; max resid(k); each band: 7.77E-15 6.87E-15 8.15E-15 1.72E-14 1.64E-14 1.01E-14 2.08E-14 1.60E-14 -1.00E-01-1.00E-01 0.0000 0.5000 0.2500 1 2.31608E-14 kpt; spin; max resid(k); each band: 1.10E-14 8.56E-15 9.46E-15 9.33E-15 1.52E-14 2.15E-15 1.28E-14 2.32E-14 -1.00E-01-1.00E-01 0.2500 0.5000 0.2500 1 2.70166E-14 kpt; spin; max resid(k); each band: 4.93E-15 7.31E-15 1.31E-14 9.23E-15 1.52E-14 3.10E-15 4.41E-15 2.70E-14 -1.00E-01-1.00E-01 0.5000 0.5000 0.2500 1 1.39112E-14 kpt; spin; max resid(k); each band: 1.10E-14 8.09E-15 8.10E-15 8.68E-15 1.28E-14 3.72E-15 7.10E-15 1.39E-14 -1.00E-01-1.00E-01 -0.2500 0.5000 0.2500 1 2.13309E-14 kpt; spin; max resid(k); each band: 6.41E-15 6.51E-15 1.35E-14 9.70E-15 1.25E-14 4.57E-15 5.24E-15 2.13E-14 -1.00E-01-1.00E-01 0.0000 -0.2500 0.2500 1 2.54881E-14 kpt; spin; max resid(k); each band: 7.80E-15 6.55E-15 9.46E-15 2.55E-14 4.28E-15 1.06E-14 2.42E-14 2.07E-14 -1.00E-01-1.00E-01 0.2500 -0.2500 0.2500 1 2.01294E-14 kpt; spin; max resid(k); each band: 6.82E-15 5.31E-15 6.35E-15 1.47E-14 3.19E-15 1.35E-14 1.89E-14 2.01E-14 -1.00E-01-1.00E-01 0.5000 -0.2500 0.2500 1 2.59964E-14 kpt; spin; max resid(k); each band: 5.63E-15 8.48E-15 1.19E-14 8.88E-15 1.51E-14 1.70E-14 1.69E-14 2.60E-14 -1.00E-01-1.00E-01 -0.2500 -0.2500 0.2500 1 1.95702E-14 kpt; spin; max resid(k); each band: 6.43E-15 6.58E-15 1.37E-14 9.83E-15 1.26E-14 4.65E-15 5.08E-15 1.96E-14 -1.00E-01-1.00E-01 0.0000 0.0000 0.5000 1 7.10597E-14 kpt; spin; max resid(k); each band: 1.40E-14 2.16E-15 2.75E-15 5.16E-14 5.97E-15 1.80E-14 7.11E-14 2.54E-14 -1.00E-01-1.00E-01 0.2500 0.0000 0.5000 1 2.46622E-14 kpt; spin; max resid(k); each band: 2.40E-14 2.19E-15 6.51E-15 7.46E-15 7.96E-15 2.47E-14 4.99E-15 5.39E-15 -1.00E-01-1.00E-01 0.5000 0.0000 0.5000 1 1.52407E-14 kpt; spin; max resid(k); each band: 1.51E-14 2.24E-15 1.50E-14 4.48E-15 8.50E-15 2.72E-15 1.52E-14 8.10E-16 -1.00E-01-1.00E-01 -0.2500 0.0000 0.5000 1 4.04897E-14 kpt; spin; max resid(k); each band: 2.38E-14 1.04E-14 5.80E-15 7.30E-15 4.05E-14 6.51E-15 4.53E-15 4.30E-15 -1.00E-01-1.00E-01 0.0000 0.2500 0.5000 1 1.55393E-14 kpt; spin; max resid(k); each band: 7.80E-15 7.44E-15 9.67E-15 8.91E-15 3.73E-15 6.13E-15 8.00E-15 1.55E-14 -1.00E-01-1.00E-01 0.2500 0.2500 0.5000 1 2.56784E-14 kpt; spin; max resid(k); each band: 9.99E-15 2.57E-15 1.29E-14 6.57E-15 2.57E-14 8.57E-15 1.36E-14 6.89E-15 -1.00E-01-1.00E-01 0.5000 0.2500 0.5000 1 1.25815E-14 kpt; spin; max resid(k); each band: 1.26E-14 2.78E-15 9.31E-15 7.16E-15 3.88E-15 7.73E-15 3.93E-15 1.11E-14 -1.00E-01-1.00E-01 -0.2500 0.2500 0.5000 1 4.88383E-14 kpt; spin; max resid(k); each band: 3.28E-14 1.88E-15 8.26E-15 5.24E-15 6.54E-15 4.88E-14 7.87E-15 6.53E-15 -1.00E-01-1.00E-01 0.0000 0.5000 0.5000 1 1.84783E-14 kpt; spin; max resid(k); each band: 1.96E-15 1.17E-14 5.74E-15 1.85E-14 4.45E-15 6.85E-15 1.26E-15 1.35E-14 -1.00E-01-1.00E-01 0.2500 0.5000 0.5000 1 1.89377E-14 kpt; spin; max resid(k); each band: 1.79E-15 7.09E-15 6.11E-15 1.22E-14 1.26E-14 1.89E-14 7.62E-15 1.30E-14 -1.00E-01-1.00E-01 0.5000 0.5000 0.5000 1 1.62848E-14 kpt; spin; max resid(k); each band: 2.53E-15 1.62E-14 4.27E-15 1.56E-14 2.84E-15 9.06E-15 1.63E-14 1.07E-14 -1.00E-01-1.00E-01 -0.2500 0.5000 0.5000 1 2.47237E-14 kpt; spin; max resid(k); each band: 1.33E-14 2.53E-15 1.38E-14 7.51E-15 2.47E-14 8.43E-15 1.13E-14 7.59E-15 -1.00E-01-1.00E-01 0.0000 -0.2500 0.5000 1 2.64067E-14 kpt; spin; max resid(k); each band: 2.64E-14 3.01E-15 1.07E-14 6.17E-15 6.49E-15 7.12E-15 1.53E-14 1.22E-14 -1.00E-01-1.00E-01 0.2500 -0.2500 0.5000 1 2.08219E-14 kpt; spin; max resid(k); each band: 6.03E-15 6.21E-15 9.32E-15 5.15E-15 2.08E-14 7.43E-15 3.72E-15 3.13E-15 -1.00E-01-1.00E-01 0.5000 -0.2500 0.5000 1 2.39964E-14 kpt; spin; max resid(k); each band: 2.78E-15 4.22E-15 6.68E-15 8.77E-15 1.15E-14 2.40E-14 6.16E-15 8.25E-15 -1.00E-01-1.00E-01 -0.2500 -0.2500 0.5000 1 2.07228E-14 kpt; spin; max resid(k); each band: 2.07E-14 9.90E-15 6.98E-15 1.29E-14 1.28E-14 1.72E-14 8.27E-15 1.11E-14 -1.00E-01-1.00E-01 0.0000 0.0000 -0.2500 1 6.28343E-14 kpt; spin; max resid(k); each band: 6.19E-15 4.98E-15 9.87E-15 6.28E-14 2.04E-14 3.10E-14 4.38E-14 1.90E-14 -1.00E-01-1.00E-01 0.2500 0.0000 -0.2500 1 1.95127E-14 kpt; spin; max resid(k); each band: 6.73E-15 5.63E-15 6.19E-15 1.42E-14 3.30E-15 1.38E-14 1.95E-14 1.92E-14 -1.00E-01-1.00E-01 outwf : prtvol=0 or 1, do not print more k-points. Thirteen components of 2nd-order total energy (hartree) are 1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions kin0= 1.02662784E+01 eigvalue= 1.06254592E+00 local= -2.87988236E-01 4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs loc psp = -2.25445298E+01 Hartree= 1.46618438E+00 xc= -8.03953308E-01 note that "loc psp" includes a xc core correction that could be resolved 7,8,9: eventually, occupation + non-local contributions edocc= 2.29965482E+00 enl0= -4.77583066E-02 enl1= -5.36539886E+00 1-9 gives the relaxation energy (to be shifted if some occ is /=2.0) erelax= -1.39549651E+01 10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald fr.local= 1.24380029E+01 fr.nonlo= 2.61816135E+00 Ewald= 1.34612255E+00 13,14 Frozen wf xc core corrections (1) and (2) frxc 1 = -1.97324703E+00 frxc 2 = 9.07254158E-01 Resulting in : 2DEtotal= 0.1381328862E+01 Ha. Also 2DEtotal= 0.375878699075E+02 eV (2DErelax= -1.3954965070E+01 Ha. 2DEnonrelax= 1.5336293932E+01 Ha) ( non-var. 2DEtotal : 1.3813295851E+00 Ha) -------------------------------------------------------------------------------- Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.500000 Perturbation : displacement of atom 2 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. -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t90o_DS1_WFK - newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 4 88 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 5 88 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 6 89 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 7 89 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 8 88 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 9 86 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 10 89 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 11 86 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 12 89 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 13 88 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 14 88 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 15 89 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 16 89 - newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 17 98 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 18 95 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 19 82 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 20 95 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 21 95 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 22 91 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 23 91 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 24 95 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 25 82 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 26 91 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 27 82 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 28 91 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 29 95 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 30 95 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 31 91 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 32 91 - newkpt: read input wf with ikpt,npw= 9 52, make ikpt,npw= 33 104 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 34 94 - newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 35 84 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 36 94 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 37 94 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 38 90 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 39 90 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 40 94 - newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 41 84 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 42 90 - newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 43 84 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 44 90 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 45 94 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 46 94 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 47 90 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 48 90 - newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 49 98 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 50 95 - newkpt : prtvol=0 or 1, do not print more k-points. -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t90o_DS1_WFK - newkpt: read input wf with ikpt,npw= 9 52, make ikpt,npw= 1 104 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 2 94 - newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 3 84 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 4 94 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 5 94 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 6 90 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 7 90 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 8 94 - newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 9 84 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 10 90 - newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 11 84 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 12 90 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 13 94 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 14 94 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 15 90 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 16 90 - newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 17 98 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 18 95 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 19 82 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 20 95 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 21 95 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 22 91 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 23 91 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 24 95 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 25 82 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 26 91 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 27 82 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 28 91 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 29 95 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 30 95 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 31 91 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 32 91 - newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 33 97 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 34 88 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 35 86 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 36 88 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 37 88 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 38 89 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 39 89 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 40 88 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 41 86 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 42 89 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 43 86 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 44 89 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 45 88 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 46 88 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 47 89 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 48 89 - newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 49 98 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 50 95 - newkpt : prtvol=0 or 1, do not print more k-points. dfpt_looppert : total number of electrons, from k and k+q fully or partially occupied states are 8.000000E+00 and 8.000000E+00. Initialisation of the first-order wave-functions : ireadwf= 0 P newkpt: treating 10 bands with npw= 104 for ikpt= 1 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 2 by node 0 P newkpt: treating 10 bands with npw= 84 for ikpt= 3 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 4 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 5 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 6 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 7 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 8 by node 0 P newkpt: treating 10 bands with npw= 84 for ikpt= 9 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 10 by node 0 P newkpt: treating 10 bands with npw= 84 for ikpt= 11 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 12 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 13 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 14 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 15 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 16 by node 0 P newkpt: treating 10 bands with npw= 98 for ikpt= 17 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 18 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 19 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 20 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 21 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 22 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 23 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 24 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 25 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 26 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 27 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 28 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 29 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 30 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 31 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 32 by node 0 P newkpt: treating 10 bands with npw= 97 for ikpt= 33 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 34 by node 0 P newkpt: treating 10 bands with npw= 86 for ikpt= 35 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 36 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 37 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 38 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 39 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 40 by node 0 P newkpt: treating 10 bands with npw= 86 for ikpt= 41 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 42 by node 0 P newkpt: treating 10 bands with npw= 86 for ikpt= 43 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 44 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 45 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 46 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 47 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 48 by node 0 P newkpt: treating 10 bands with npw= 98 for ikpt= 49 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 50 by node 0 newkpt: prtvol=0 or 1, do not print more k-points. iter 2DEtotal(Ha) deltaE(Ha) residm vres2 -ETOT 1 1.5156488270216 -1.382E+01 4.569E-02 1.622E+01 ETOT 2 1.3860483609223 -1.296E-01 3.204E-04 5.627E-01 ETOT 3 1.3814439368903 -4.604E-03 4.240E-06 6.711E-03 ETOT 4 1.3813289009827 -1.150E-04 3.648E-08 1.213E-05 ETOT 5 1.3813289284832 2.750E-08 3.336E-11 3.403E-05 ETOT 6 1.3813288606441 -6.784E-08 1.713E-12 9.212E-07 ETOT 7 1.3813288589149 -1.729E-09 5.139E-14 1.102E-09 At SCF step 7 vres2 = 1.10E-09 < tolvrs= 1.00E-08 =>converged. ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= -2.0000E-02; max= 5.1387E-14 0.0000 0.0000 0.0000 1 4.29406E-14 kpt; spin; max resid(k); each band: 4.42E-15 8.48E-15 1.53E-14 3.25E-14 2.24E-14 1.78E-14 2.39E-14 4.29E-14 -1.00E-01-1.00E-01 0.2500 0.0000 0.0000 1 1.94907E-14 kpt; spin; max resid(k); each band: 5.38E-15 7.41E-15 1.95E-14 9.70E-15 5.11E-15 5.84E-15 8.70E-15 6.25E-15 -1.00E-01-1.00E-01 0.5000 0.0000 0.0000 1 1.81747E-14 kpt; spin; max resid(k); each band: 5.22E-15 1.82E-14 7.39E-15 1.17E-14 5.96E-15 8.38E-15 3.62E-15 8.28E-15 -1.00E-01-1.00E-01 -0.2500 0.0000 0.0000 1 1.89035E-14 kpt; spin; max resid(k); each band: 5.30E-15 7.60E-15 1.89E-14 9.65E-15 5.06E-15 5.79E-15 8.71E-15 6.27E-15 -1.00E-01-1.00E-01 0.0000 0.2500 0.0000 1 3.23287E-14 kpt; spin; max resid(k); each band: 4.40E-15 8.34E-15 8.32E-15 6.38E-15 4.78E-15 5.99E-15 4.50E-15 3.23E-14 -1.00E-01-1.00E-01 0.2500 0.2500 0.0000 1 1.70311E-14 kpt; spin; max resid(k); each band: 3.58E-15 3.62E-15 5.47E-15 3.60E-15 1.70E-14 7.40E-15 4.64E-15 1.96E-15 -1.00E-01-1.00E-01 0.5000 0.2500 0.0000 1 1.68815E-14 kpt; spin; max resid(k); each band: 3.58E-15 3.62E-15 5.45E-15 3.61E-15 1.69E-14 7.31E-15 4.64E-15 2.00E-15 -1.00E-01-1.00E-01 -0.2500 0.2500 0.0000 1 3.24074E-14 kpt; spin; max resid(k); each band: 4.43E-15 8.30E-15 8.77E-15 6.41E-15 4.76E-15 6.04E-15 4.53E-15 3.24E-14 -1.00E-01-1.00E-01 0.0000 0.5000 0.0000 1 1.20950E-14 kpt; spin; max resid(k); each band: 5.01E-15 7.58E-15 9.48E-15 7.75E-15 2.47E-15 1.21E-14 2.84E-15 9.18E-15 -1.00E-01-1.00E-01 0.2500 0.5000 0.0000 1 1.29867E-14 kpt; spin; max resid(k); each band: 3.53E-15 6.37E-15 5.11E-15 3.64E-15 1.30E-14 6.59E-15 8.52E-15 3.15E-15 -1.00E-01-1.00E-01 0.5000 0.5000 0.0000 1 1.18314E-14 kpt; spin; max resid(k); each band: 5.01E-15 7.57E-15 9.40E-15 7.84E-15 2.49E-15 1.18E-14 2.87E-15 9.22E-15 -1.00E-01-1.00E-01 -0.2500 0.5000 0.0000 1 1.06452E-14 kpt; spin; max resid(k); each band: 4.30E-15 5.74E-15 5.85E-15 3.45E-15 7.79E-15 7.59E-15 8.52E-15 1.06E-14 -1.00E-01-1.00E-01 0.0000 -0.2500 0.0000 1 2.77249E-14 kpt; spin; max resid(k); each band: 4.31E-15 6.11E-15 4.17E-15 5.68E-15 1.77E-14 8.90E-15 9.04E-15 2.77E-14 -1.00E-01-1.00E-01 0.2500 -0.2500 0.0000 1 2.78930E-14 kpt; spin; max resid(k); each band: 4.38E-15 6.08E-15 4.16E-15 5.69E-15 1.77E-14 8.87E-15 9.14E-15 2.79E-14 -1.00E-01-1.00E-01 0.5000 -0.2500 0.0000 1 2.12921E-14 kpt; spin; max resid(k); each band: 3.17E-15 3.55E-15 5.10E-15 3.88E-15 2.13E-14 6.59E-15 2.80E-15 3.08E-15 -1.00E-01-1.00E-01 -0.2500 -0.2500 0.0000 1 2.12572E-14 kpt; spin; max resid(k); each band: 3.10E-15 3.53E-15 5.06E-15 3.99E-15 2.13E-14 6.68E-15 2.76E-15 2.90E-15 -1.00E-01-1.00E-01 0.0000 0.0000 0.2500 1 1.98273E-14 kpt; spin; max resid(k); each band: 4.44E-15 2.61E-15 6.61E-15 4.99E-15 1.98E-14 1.78E-14 7.32E-15 6.48E-15 -1.00E-01-1.00E-01 0.2500 0.0000 0.2500 1 1.72079E-14 kpt; spin; max resid(k); each band: 7.08E-15 4.47E-15 9.60E-15 1.40E-14 4.78E-15 6.19E-15 7.85E-15 1.72E-14 -1.00E-01-1.00E-01 0.5000 0.0000 0.2500 1 2.16911E-14 kpt; spin; max resid(k); each band: 7.60E-15 4.46E-15 7.31E-15 5.49E-15 9.58E-15 2.29E-15 7.60E-15 2.17E-14 -1.00E-01-1.00E-01 -0.2500 0.0000 0.2500 1 1.72525E-14 kpt; spin; max resid(k); each band: 6.99E-15 4.43E-15 9.64E-15 1.40E-14 4.69E-15 6.13E-15 7.79E-15 1.73E-14 -1.00E-01-1.00E-01 0.0000 0.2500 0.2500 1 1.44990E-14 kpt; spin; max resid(k); each band: 5.26E-15 3.46E-15 4.34E-15 7.71E-15 3.69E-15 9.15E-15 5.25E-15 1.45E-14 -1.00E-01-1.00E-01 0.2500 0.2500 0.2500 1 2.42667E-14 kpt; spin; max resid(k); each band: 3.75E-15 4.22E-15 6.70E-15 4.14E-15 9.81E-15 9.93E-15 3.07E-15 2.43E-14 -1.00E-01-1.00E-01 0.5000 0.2500 0.2500 1 2.45287E-14 kpt; spin; max resid(k); each band: 3.72E-15 4.19E-15 6.66E-15 4.16E-15 9.84E-15 9.92E-15 3.02E-15 2.45E-14 -1.00E-01-1.00E-01 -0.2500 0.2500 0.2500 1 1.45209E-14 kpt; spin; max resid(k); each band: 5.29E-15 3.53E-15 4.36E-15 7.81E-15 3.68E-15 9.09E-15 5.28E-15 1.45E-14 -1.00E-01-1.00E-01 0.0000 0.5000 0.2500 1 1.41189E-14 kpt; spin; max resid(k); each band: 7.65E-15 4.22E-15 5.92E-15 4.35E-15 7.33E-15 4.07E-15 3.43E-15 1.41E-14 -1.00E-01-1.00E-01 0.2500 0.5000 0.2500 1 1.80974E-14 kpt; spin; max resid(k); each band: 5.62E-15 3.32E-15 6.49E-15 3.66E-15 9.26E-15 2.28E-15 1.81E-14 1.01E-14 -1.00E-01-1.00E-01 0.5000 0.5000 0.2500 1 1.41385E-14 kpt; spin; max resid(k); each band: 7.63E-15 4.21E-15 5.91E-15 4.34E-15 7.34E-15 4.00E-15 3.43E-15 1.41E-14 -1.00E-01-1.00E-01 -0.2500 0.5000 0.2500 1 3.12754E-14 kpt; spin; max resid(k); each band: 5.56E-15 5.52E-15 3.13E-14 4.00E-15 8.69E-15 7.82E-15 1.17E-14 2.44E-14 -1.00E-01-1.00E-01 0.0000 -0.2500 0.2500 1 1.63872E-14 kpt; spin; max resid(k); each band: 6.42E-15 4.01E-15 5.50E-15 9.97E-15 1.64E-14 5.93E-15 8.12E-15 1.27E-14 -1.00E-01-1.00E-01 0.2500 -0.2500 0.2500 1 1.62232E-14 kpt; spin; max resid(k); each band: 6.42E-15 3.99E-15 5.44E-15 9.95E-15 1.62E-14 5.87E-15 8.19E-15 1.28E-14 -1.00E-01-1.00E-01 0.5000 -0.2500 0.2500 1 1.72639E-14 kpt; spin; max resid(k); each band: 4.56E-15 3.87E-15 6.89E-15 3.91E-15 9.64E-15 1.11E-14 3.34E-15 1.73E-14 -1.00E-01-1.00E-01 -0.2500 -0.2500 0.2500 1 1.73719E-14 kpt; spin; max resid(k); each band: 4.51E-15 3.87E-15 6.88E-15 3.97E-15 9.49E-15 1.11E-14 3.41E-15 1.74E-14 -1.00E-01-1.00E-01 0.0000 0.0000 0.5000 1 1.85567E-14 kpt; spin; max resid(k); each band: 9.92E-15 1.66E-15 3.09E-15 7.90E-15 1.05E-14 7.34E-15 1.86E-14 1.22E-14 -1.00E-01-1.00E-01 0.2500 0.0000 0.5000 1 1.45212E-14 kpt; spin; max resid(k); each band: 1.45E-14 2.06E-15 5.62E-15 4.11E-15 7.06E-15 4.23E-15 9.66E-15 1.29E-14 -1.00E-01-1.00E-01 0.5000 0.0000 0.5000 1 9.88573E-15 kpt; spin; max resid(k); each band: 7.15E-15 8.12E-15 9.89E-15 3.72E-15 9.28E-15 4.59E-15 7.95E-15 1.19E-15 -1.00E-01-1.00E-01 -0.2500 0.0000 0.5000 1 1.34580E-14 kpt; spin; max resid(k); each band: 7.93E-15 5.51E-15 5.84E-15 4.61E-15 4.27E-15 6.83E-15 8.41E-15 1.35E-14 -1.00E-01-1.00E-01 0.0000 0.2500 0.5000 1 4.02465E-14 kpt; spin; max resid(k); each band: 3.61E-15 6.02E-15 6.49E-15 1.60E-14 4.02E-14 8.43E-15 3.48E-15 1.50E-15 -1.00E-01-1.00E-01 0.2500 0.2500 0.5000 1 1.31630E-14 kpt; spin; max resid(k); each band: 1.06E-14 1.60E-15 8.75E-15 3.19E-15 1.15E-14 4.79E-15 1.32E-14 4.79E-15 -1.00E-01-1.00E-01 0.5000 0.2500 0.5000 1 1.27979E-14 kpt; spin; max resid(k); each band: 1.05E-14 1.55E-15 8.67E-15 3.16E-15 1.16E-14 4.84E-15 1.28E-14 4.59E-15 -1.00E-01-1.00E-01 -0.2500 0.2500 0.5000 1 3.79591E-14 kpt; spin; max resid(k); each band: 1.49E-14 1.82E-15 1.90E-14 4.49E-15 8.52E-15 3.80E-14 2.19E-15 4.63E-15 -1.00E-01-1.00E-01 0.0000 0.5000 0.5000 1 1.33579E-14 kpt; spin; max resid(k); each band: 1.21E-14 1.34E-14 2.69E-15 7.27E-15 2.46E-15 1.09E-14 1.01E-14 3.86E-15 -1.00E-01-1.00E-01 0.2500 0.5000 0.5000 1 1.66514E-14 kpt; spin; max resid(k); each band: 7.73E-15 5.27E-15 1.67E-14 5.09E-15 4.74E-15 1.11E-14 9.65E-15 1.34E-14 -1.00E-01-1.00E-01 0.5000 0.5000 0.5000 1 1.89706E-14 kpt; spin; max resid(k); each band: 1.69E-15 1.33E-14 1.90E-14 7.29E-15 2.59E-15 1.11E-14 1.00E-14 3.94E-15 -1.00E-01-1.00E-01 -0.2500 0.5000 0.5000 1 1.26462E-14 kpt; spin; max resid(k); each band: 8.30E-15 1.84E-15 5.14E-15 2.21E-15 1.26E-14 3.22E-15 9.96E-15 4.21E-15 -1.00E-01-1.00E-01 0.0000 -0.2500 0.5000 1 5.13869E-14 kpt; spin; max resid(k); each band: 1.87E-14 1.21E-14 3.82E-15 3.25E-15 6.86E-15 5.14E-14 4.66E-15 5.80E-15 -1.00E-01-1.00E-01 0.2500 -0.2500 0.5000 1 4.84157E-14 kpt; spin; max resid(k); each band: 4.37E-15 6.65E-15 4.75E-15 3.37E-15 4.84E-14 6.83E-15 4.27E-15 2.89E-15 -1.00E-01-1.00E-01 0.5000 -0.2500 0.5000 1 9.82612E-15 kpt; spin; max resid(k); each band: 5.02E-15 7.21E-15 3.42E-15 8.17E-15 7.13E-15 7.37E-15 9.08E-15 9.83E-15 -1.00E-01-1.00E-01 -0.2500 -0.2500 0.5000 1 1.01793E-14 kpt; spin; max resid(k); each band: 4.53E-15 7.14E-15 3.42E-15 8.14E-15 7.14E-15 7.37E-15 9.24E-15 1.02E-14 -1.00E-01-1.00E-01 0.0000 0.0000 -0.2500 1 2.01774E-14 kpt; spin; max resid(k); each band: 4.56E-15 1.82E-14 6.57E-15 5.22E-15 2.02E-14 1.82E-14 7.16E-15 6.38E-15 -1.00E-01-1.00E-01 0.2500 0.0000 -0.2500 1 1.76011E-14 kpt; spin; max resid(k); each band: 7.12E-15 4.43E-15 7.35E-15 1.40E-14 4.80E-15 6.18E-15 7.85E-15 1.76E-14 -1.00E-01-1.00E-01 outwf : prtvol=0 or 1, do not print more k-points. Thirteen components of 2nd-order total energy (hartree) are 1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions kin0= 1.02662792E+01 eigvalue= 1.06254685E+00 local= -2.87990528E-01 4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs loc psp = -2.25445299E+01 Hartree= 1.46618440E+00 xc= -8.03953319E-01 note that "loc psp" includes a xc core correction that could be resolved 7,8,9: eventually, occupation + non-local contributions edocc= 2.29965299E+00 enl0= -4.77559338E-02 enl1= -5.36539886E+00 1-9 gives the relaxation energy (to be shifted if some occ is /=2.0) erelax= -1.39549651E+01 10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald fr.local= 1.24380029E+01 fr.nonlo= 2.61816135E+00 Ewald= 1.34612255E+00 13,14 Frozen wf xc core corrections (1) and (2) frxc 1 = -1.97324703E+00 frxc 2 = 9.07254158E-01 Resulting in : 2DEtotal= 0.1381328859E+01 Ha. Also 2DEtotal= 0.375878698168E+02 eV (2DErelax= -1.3954965073E+01 Ha. 2DEnonrelax= 1.5336293932E+01 Ha) ( non-var. 2DEtotal : 1.3813295737E+00 Ha) -------------------------------------------------------------------------------- Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.500000 Perturbation : displacement of atom 2 along direction 3 Found 6 symmetries that leave the perturbation invariant. symkpt : the number of k-points, thanks to the symmetries, is reduced to 20 . -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t90o_DS1_WFK - newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 4 88 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 5 89 - newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 6 98 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 7 95 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 8 82 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 9 95 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 10 91 - newkpt: read input wf with ikpt,npw= 9 52, make ikpt,npw= 11 104 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 12 94 - newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 13 84 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 14 94 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 15 90 - newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 16 98 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 17 95 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 18 82 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 19 95 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 20 91 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t90o_DS1_WFK - newkpt: read input wf with ikpt,npw= 9 52, make ikpt,npw= 1 104 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 2 94 - newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 3 84 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 4 94 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 5 90 - newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 6 98 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 7 95 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 8 82 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 9 95 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 10 91 - newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 11 97 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 12 88 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 13 86 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 14 88 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 15 89 - newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 16 98 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 17 95 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 18 82 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 19 95 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 20 91 dfpt_looppert : total number of electrons, from k and k+q fully or partially occupied states are 8.000000E+00 and 8.000000E+00. Initialisation of the first-order wave-functions : ireadwf= 0 P newkpt: treating 10 bands with npw= 104 for ikpt= 1 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 2 by node 0 P newkpt: treating 10 bands with npw= 84 for ikpt= 3 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 4 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 5 by node 0 P newkpt: treating 10 bands with npw= 98 for ikpt= 6 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 7 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 8 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 9 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 10 by node 0 P newkpt: treating 10 bands with npw= 97 for ikpt= 11 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 12 by node 0 P newkpt: treating 10 bands with npw= 86 for ikpt= 13 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 14 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 15 by node 0 P newkpt: treating 10 bands with npw= 98 for ikpt= 16 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 17 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 18 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 19 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 20 by node 0 iter 2DEtotal(Ha) deltaE(Ha) residm vres2 -ETOT 1 22688.566657749 2.253E+04 7.131E-01 1.512E+07 ETOT 2 44595.052757363 2.191E+04 2.857E+00 2.551E+07 ETOT 3 926.04675230788 -4.367E+04 1.611E+00 2.553E+05 ETOT 4 22.254787759336 -9.038E+02 3.794E-02 7.843E+01 ETOT 5 22.114214254158 -1.406E-01 3.052E-05 8.634E-02 ETOT 6 22.113445103916 -7.692E-04 9.269E-08 3.522E-04 ETOT 7 22.113442882279 -2.222E-06 6.048E-10 3.911E-04 ETOT 8 22.113442223534 -6.587E-07 3.540E-11 5.795E-05 ETOT 9 22.113442116405 -1.071E-07 3.549E-12 9.984E-08 ETOT 10 22.113442116253 -1.519E-10 1.128E-14 2.917E-09 At SCF step 10 vres2 = 2.92E-09 < tolvrs= 1.00E-08 =>converged. ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= -2.0000E-02; max= 1.1276E-14 0.0000 0.0000 0.0000 1 6.73848E-15 kpt; spin; max resid(k); each band: 2.61E-16 9.17E-16 1.70E-15 5.52E-16 2.63E-15 5.51E-15 9.80E-16 6.74E-15 -1.00E-01-1.00E-01 0.2500 0.0000 0.0000 1 4.11128E-15 kpt; spin; max resid(k); each band: 1.59E-16 5.57E-16 3.55E-16 7.70E-16 2.07E-15 4.11E-15 3.93E-15 2.99E-15 -1.00E-01-1.00E-01 0.5000 0.0000 0.0000 1 2.47343E-15 kpt; spin; max resid(k); each band: 4.22E-16 3.34E-17 4.90E-16 1.10E-15 2.47E-15 1.45E-15 1.31E-15 2.15E-15 -1.00E-01-1.00E-01 -0.2500 0.0000 0.0000 1 4.21395E-15 kpt; spin; max resid(k); each band: 1.34E-16 5.64E-16 4.06E-16 1.10E-15 1.41E-15 3.08E-15 4.21E-15 2.54E-15 -1.00E-01-1.00E-01 0.2500 0.2500 0.0000 1 4.01379E-15 kpt; spin; max resid(k); each band: 1.21E-16 5.79E-16 1.39E-15 6.60E-16 4.97E-16 3.76E-15 1.16E-15 4.01E-15 -1.00E-01-1.00E-01 0.0000 0.0000 0.2500 1 3.41652E-15 kpt; spin; max resid(k); each band: 1.08E-15 1.40E-16 4.00E-16 2.58E-15 1.14E-15 1.02E-15 1.81E-15 3.42E-15 -1.00E-01-1.00E-01 0.2500 0.0000 0.2500 1 4.56494E-15 kpt; spin; max resid(k); each band: 5.81E-16 2.91E-16 4.77E-16 9.47E-16 9.18E-16 3.24E-15 3.91E-15 4.56E-15 -1.00E-01-1.00E-01 0.5000 0.0000 0.2500 1 6.13921E-15 kpt; spin; max resid(k); each band: 5.54E-16 3.29E-16 2.00E-16 2.44E-16 3.49E-15 2.19E-15 1.44E-15 6.14E-15 -1.00E-01-1.00E-01 -0.2500 0.0000 0.2500 1 4.74066E-15 kpt; spin; max resid(k); each band: 4.07E-16 2.56E-16 6.29E-16 1.28E-15 8.92E-16 3.21E-15 7.48E-16 4.74E-15 -1.00E-01-1.00E-01 0.2500 0.2500 0.2500 1 6.36722E-15 kpt; spin; max resid(k); each band: 2.00E-16 3.58E-16 8.75E-16 5.37E-16 6.30E-16 6.85E-16 1.36E-15 6.37E-15 -1.00E-01-1.00E-01 0.0000 0.0000 0.5000 1 8.62157E-15 kpt; spin; max resid(k); each band: 3.49E-17 1.51E-15 8.62E-15 8.29E-16 5.14E-15 1.91E-15 3.39E-15 3.04E-15 -1.00E-01-1.00E-01 0.2500 0.0000 0.5000 1 4.44615E-15 kpt; spin; max resid(k); each band: 2.05E-16 4.61E-16 2.95E-15 4.01E-16 2.65E-15 4.45E-15 8.70E-17 4.62E-16 -1.00E-01-1.00E-01 0.5000 0.0000 0.5000 1 7.96689E-15 kpt; spin; max resid(k); each band: 2.64E-16 6.17E-16 6.33E-16 2.53E-15 3.02E-15 7.79E-15 3.47E-15 7.97E-15 -1.00E-01-1.00E-01 -0.2500 0.0000 0.5000 1 2.69045E-15 kpt; spin; max resid(k); each band: 7.17E-16 2.05E-15 1.48E-15 2.29E-15 2.69E-15 2.59E-15 1.57E-15 1.04E-16 -1.00E-01-1.00E-01 0.2500 0.2500 0.5000 1 6.35992E-15 kpt; spin; max resid(k); each band: 1.18E-15 4.38E-16 4.90E-16 7.56E-16 2.54E-15 2.79E-16 8.92E-16 6.36E-15 -1.00E-01-1.00E-01 0.0000 0.0000 -0.2500 1 1.12759E-14 kpt; spin; max resid(k); each band: 7.20E-16 4.50E-16 2.26E-16 3.80E-15 1.13E-14 3.26E-15 2.07E-15 2.20E-15 -1.00E-01-1.00E-01 0.2500 0.0000 -0.2500 1 1.01862E-14 kpt; spin; max resid(k); each band: 4.11E-16 4.75E-16 4.81E-16 5.33E-16 9.32E-16 3.29E-15 1.02E-14 7.50E-15 -1.00E-01-1.00E-01 0.5000 0.0000 -0.2500 1 5.40991E-15 kpt; spin; max resid(k); each band: 1.94E-16 1.73E-16 4.17E-16 4.07E-16 3.68E-15 2.41E-15 1.79E-15 5.41E-15 -1.00E-01-1.00E-01 -0.2500 0.0000 -0.2500 1 9.51174E-15 kpt; spin; max resid(k); each band: 3.74E-16 4.54E-16 5.45E-16 7.11E-16 8.85E-16 3.21E-15 1.12E-15 9.51E-15 -1.00E-01-1.00E-01 0.2500 0.2500 -0.2500 1 1.20848E-14 kpt; spin; max resid(k); each band: 1.78E-16 4.86E-16 4.32E-16 3.36E-16 7.14E-16 9.49E-16 1.06E-15 1.21E-14 -1.00E-01-1.00E-01 Thirteen components of 2nd-order total energy (hartree) are 1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions kin0= 3.24982042E+01 eigvalue= 3.18821413E+00 local= -1.53808457E+00 4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs loc psp = -2.62686743E+02 Hartree= 1.02739519E+02 xc= -6.37854166E+00 note that "loc psp" includes a xc core correction that could be resolved 7,8,9: eventually, occupation + non-local contributions edocc= 9.84181497E+00 enl0= -2.42725066E-01 enl1= -1.75300787E+01 1-9 gives the relaxation energy (to be shifted if some occ is /=2.0) erelax= -1.40108421E+02 10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald fr.local= 3.29837567E+01 fr.nonlo= 6.80566547E+00 Ewald= 1.25434837E+02 13,14 Frozen wf xc core corrections (1) and (2) frxc 1 = -5.13399744E+00 frxc 2 = 2.13160045E+00 Resulting in : 2DEtotal= 0.2211344212E+02 Ha. Also 2DEtotal= 0.601737361891E+03 eV (2DErelax= -1.4010842053E+02 Ha. 2DEnonrelax= 1.6222186265E+02 Ha) ( non-var. 2DEtotal : 2.2113451625E+01 Ha) ================================================================================ ---- first-order wavefunction calculations are completed ---- ==> Compute Derivative Database <== 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 1.3813294736 0.0000000000 1 1 2 1 -0.6906647335 0.0000000046 1 1 3 1 0.0000000000 -0.0000000000 1 1 1 2 -0.0000000009 -0.0000020081 1 1 2 2 -0.0000000009 0.0000010034 1 1 3 2 -0.0000000000 -0.0000000000 2 1 1 1 -0.6906647355 0.0000000001 2 1 2 1 1.3813294675 0.0000000000 2 1 3 1 -0.0000000000 0.0000000000 2 1 1 2 0.0000000015 0.0000010029 2 1 2 2 -0.0000000024 -0.0000020077 2 1 3 2 0.0000000000 0.0000000000 3 1 1 1 -0.0000007230 -0.0000004624 3 1 2 1 0.0000007268 0.0000002601 3 1 3 1 22.1135416481 0.0000000000 3 1 1 2 -0.0000014537 -0.0000042174 3 1 2 2 0.0000000823 0.0000141305 3 1 3 2 0.0000006953 0.0000613588 1 2 1 1 0.0000000032 0.0000020059 1 2 2 1 -0.0000000017 -0.0000010035 1 2 3 1 -0.0000000000 -0.0000000000 1 2 1 2 1.3813296712 0.0000000000 1 2 2 2 -0.6906648278 0.0000000045 1 2 3 2 0.0000000000 -0.0000000000 2 2 1 1 -0.0000000009 -0.0000010037 2 2 2 1 -0.0000000013 0.0000020058 2 2 3 1 -0.0000000000 -0.0000000000 2 2 1 2 -0.6906648309 0.0000000001 2 2 2 2 1.3813296598 0.0000000000 2 2 3 2 -0.0000000000 0.0000000000 3 2 1 1 0.0000008552 -0.0000042186 3 2 2 1 0.0000000556 0.0000142296 3 2 3 1 -0.0000001748 -0.0000662185 3 2 1 2 -0.0000007605 -0.0000004777 3 2 2 2 0.0000002517 0.0000002678 3 2 3 2 22.1135433649 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 0.0444242384 0.0000000000 1 1 2 1 0.0000000001 0.0000000002 1 1 3 1 0.0000000000 -0.0000000000 1 1 1 2 -0.0000000000 -0.0000000646 1 1 2 2 -0.0000000001 -0.0000000000 1 1 3 2 -0.0000000000 -0.0000000000 2 1 1 1 0.0000000001 0.0000000000 2 1 2 1 0.0444242382 0.0000000001 2 1 3 1 -0.0000000000 0.0000000000 2 1 1 2 0.0000000000 -0.0000000000 2 1 2 2 -0.0000000001 -0.0000000646 2 1 3 2 0.0000000000 0.0000000000 3 1 1 1 -0.0000000146 -0.0000000094 3 1 2 1 0.0000000085 0.0000000007 3 1 3 1 0.2820646631 0.0000000000 3 1 1 2 -0.0000000294 -0.0000000854 3 1 2 2 -0.0000000151 0.0000002812 3 1 3 2 0.0000000089 0.0000007826 1 2 1 1 0.0000000001 0.0000000645 1 2 2 1 -0.0000000000 -0.0000000000 1 2 3 1 -0.0000000000 -0.0000000000 1 2 1 2 0.0444242448 0.0000000000 1 2 2 2 0.0000000003 0.0000000002 1 2 3 2 0.0000000000 -0.0000000000 2 2 1 1 0.0000000000 -0.0000000000 2 2 2 1 -0.0000000001 0.0000000645 2 2 3 1 -0.0000000000 -0.0000000000 2 2 1 2 0.0000000002 0.0000000000 2 2 2 2 0.0444242445 0.0000000001 2 2 3 2 -0.0000000000 0.0000000000 3 2 1 1 0.0000000173 -0.0000000854 3 2 2 1 0.0000000113 0.0000002835 3 2 3 1 -0.0000000022 -0.0000008446 3 2 1 2 -0.0000000154 -0.0000000097 3 2 2 2 -0.0000000030 0.0000000007 3 2 3 2 0.2820646850 0.0000000000 Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.50000 Phonon energies in Hartree : 7.134320E-04 7.134320E-04 7.134330E-04 7.134330E-04 1.797697E-03 1.797703E-03 Phonon frequencies in cm-1 : - 1.565802E+02 1.565802E+02 1.565804E+02 1.565804E+02 3.945490E+02 - 3.945501E+02 ================================================================================ == DATASET 5 ================================================================== - nproc = 1 mkfilename : getwfk/=0, take file _WFK from output of DATASET 1. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 5.5762039 0.0000000 0.0000000 G(1)= 0.1793335 0.1035382 0.0000000 R(2)= -2.7881019 4.8291342 0.0000000 G(2)= 0.0000000 0.2070765 0.0000000 R(3)= 0.0000000 0.0000000 8.8543118 G(3)= 0.0000000 0.0000000 0.1129393 Unit cell volume ucvol= 2.3843101E+02 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees setup1 : take into account q-point for computing boxcut. getcut: wavevector= 0.5000 0.0000 0.5000 ngfft= 10 10 16 ecut(hartree)= 4.000 => boxcut(ratio)= 1.80076 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is /home/buildbot/ABINIT/testf_gcc47/mverstra_7.7.1-public/tests/Psps_for_tests/PseudosTM_pwteter/22ti.pspnc - pspatm: opening atomic psp file /home/buildbot/ABINIT/testf_gcc47/mverstra_7.7.1-public/tests/Psps_for_tests/PseudosTM_pwteter/22ti.pspnc - Troullier-Martins psp for element Ti Thu Oct 27 17:33:40 EDT 1994 - 22.00000 4.00000 940714 znucl, zion, pspdat 1 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well 0 5.166 8.509 0 2.4203472 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 1 2.285 3.944 1 2.9934301 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 2 20.947 27.069 1 1.9326638 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 2.82741504495369 0.09256629068341 1.82586447305099 rchrg,fchrg,qchrg pspatm : epsatm= 66.67453488 --- l ekb(1:nproj) --> 1 0.915537 2 -8.015692 pspatm: atomic psp has been read and splines computed -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t90o_DS1_WFK - newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 4 88 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 5 88 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 6 89 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 7 89 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 8 88 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 9 86 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 10 89 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 11 86 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 12 89 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 13 88 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 14 88 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 15 89 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 16 89 - newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 17 98 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 18 95 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 19 82 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 20 95 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 21 95 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 22 91 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 23 91 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 24 95 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 25 82 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 26 91 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 27 82 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 28 91 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 29 95 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 30 95 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 31 91 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 32 91 - newkpt: read input wf with ikpt,npw= 9 52, make ikpt,npw= 33 104 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 34 94 - newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 35 84 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 36 94 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 37 94 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 38 90 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 39 90 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 40 94 - newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 41 84 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 42 90 - newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 43 84 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 44 90 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 45 94 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 46 94 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 47 90 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 48 90 - newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 49 98 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 50 95 - newkpt : prtvol=0 or 1, do not print more k-points. ==> initialize data related to q vector <== The list of irreducible perturbations for this q vector is: 1) idir= 1 ipert= 1 2) idir= 2 ipert= 1 3) idir= 3 ipert= 1 ================================================================================ -------------------------------------------------------------------------------- Perturbation wavevector (in red.coord.) 0.500000 0.000000 0.500000 Perturbation : displacement of atom 1 along direction 1 The set of symmetries contains only one element for this perturbation. symkpt : not enough symmetry to change the number of k points. -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t90o_DS1_WFK - newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 4 88 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 5 88 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 6 89 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 7 89 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 8 88 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 9 86 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 10 89 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 11 86 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 12 89 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 13 88 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 14 88 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 15 89 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 16 89 - newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 17 98 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 18 95 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 19 82 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 20 95 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 21 95 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 22 91 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 23 91 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 24 95 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 25 82 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 26 91 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 27 82 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 28 91 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 29 95 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 30 95 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 31 91 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 32 91 - newkpt: read input wf with ikpt,npw= 9 52, make ikpt,npw= 33 104 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 34 94 - newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 35 84 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 36 94 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 37 94 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 38 90 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 39 90 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 40 94 - newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 41 84 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 42 90 - newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 43 84 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 44 90 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 45 94 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 46 94 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 47 90 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 48 90 - newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 49 98 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 50 95 - newkpt : prtvol=0 or 1, do not print more k-points. -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t90o_DS1_WFK - newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 1 84 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 2 94 - newkpt: read input wf with ikpt,npw= 9 52, make ikpt,npw= 3 104 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 4 94 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 5 90 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 6 94 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 7 94 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 8 90 - newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 9 84 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 10 90 - newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 11 84 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 12 90 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 13 90 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 14 90 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 15 94 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 16 94 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 17 82 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 18 95 - newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 19 98 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 20 95 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 21 91 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 22 95 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 23 95 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 24 91 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 25 82 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 26 91 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 27 82 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 28 91 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 29 91 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 30 91 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 31 95 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 32 95 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 33 86 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 34 88 - newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 35 97 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 36 88 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 37 89 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 38 88 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 39 88 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 40 89 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 41 86 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 42 89 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 43 86 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 44 89 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 45 89 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 46 89 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 47 88 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 48 88 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 49 82 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 50 95 - newkpt : prtvol=0 or 1, do not print more k-points. dfpt_looppert : total number of electrons, from k and k+q fully or partially occupied states are 8.000000E+00 and 8.000000E+00. Initialisation of the first-order wave-functions : ireadwf= 0 P newkpt: treating 10 bands with npw= 84 for ikpt= 1 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 2 by node 0 P newkpt: treating 10 bands with npw= 104 for ikpt= 3 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 4 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 5 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 6 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 7 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 8 by node 0 P newkpt: treating 10 bands with npw= 84 for ikpt= 9 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 10 by node 0 P newkpt: treating 10 bands with npw= 84 for ikpt= 11 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 12 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 13 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 14 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 15 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 16 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 17 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 18 by node 0 P newkpt: treating 10 bands with npw= 98 for ikpt= 19 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 20 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 21 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 22 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 23 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 24 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 25 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 26 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 27 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 28 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 29 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 30 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 31 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 32 by node 0 P newkpt: treating 10 bands with npw= 86 for ikpt= 33 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 34 by node 0 P newkpt: treating 10 bands with npw= 97 for ikpt= 35 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 36 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 37 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 38 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 39 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 40 by node 0 P newkpt: treating 10 bands with npw= 86 for ikpt= 41 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 42 by node 0 P newkpt: treating 10 bands with npw= 86 for ikpt= 43 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 44 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 45 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 46 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 47 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 48 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 49 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 50 by node 0 newkpt: prtvol=0 or 1, do not print more k-points. iter 2DEtotal(Ha) deltaE(Ha) residm vres2 -ETOT 1 290.94955876563 2.508E+02 1.285E-01 4.568E+04 ETOT 2 440.73656983788 1.498E+02 1.025E-01 6.839E+04 ETOT 3 10.926536866659 -4.298E+02 2.155E-02 6.602E+01 ETOT 4 10.540497897756 -3.860E-01 7.366E-05 2.038E-01 ETOT 5 10.539283559925 -1.214E-03 2.004E-07 2.888E-04 ETOT 6 10.539281778067 -1.782E-06 7.319E-10 9.148E-07 ETOT 7 10.539281774806 -3.260E-09 2.264E-12 5.005E-07 ETOT 8 10.539281771892 -2.915E-09 4.229E-13 3.753E-08 ETOT 9 10.539281771655 -2.362E-10 1.390E-14 2.364E-11 At SCF step 9 vres2 = 2.36E-11 < tolvrs= 1.00E-08 =>converged. ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= -2.0000E-02; max= 1.3901E-14 0.0000 0.0000 0.0000 1 6.66262E-15 kpt; spin; max resid(k); each band: 9.66E-16 1.64E-15 1.63E-15 6.44E-15 3.82E-15 4.72E-15 6.66E-15 3.28E-15 -1.00E-01-1.00E-01 0.2500 0.0000 0.0000 1 9.15184E-15 kpt; spin; max resid(k); each band: 9.48E-16 3.68E-15 2.49E-15 4.82E-15 9.15E-15 1.61E-15 2.50E-15 2.15E-15 -1.00E-01-1.00E-01 0.5000 0.0000 0.0000 1 1.02082E-14 kpt; spin; max resid(k); each band: 3.48E-15 6.71E-16 9.32E-15 3.58E-15 2.13E-15 1.15E-15 1.64E-15 1.02E-14 -1.00E-01-1.00E-01 -0.2500 0.0000 0.0000 1 9.22837E-15 kpt; spin; max resid(k); each band: 9.20E-16 3.49E-15 2.28E-15 5.21E-15 9.23E-15 1.74E-15 2.58E-15 2.24E-15 -1.00E-01-1.00E-01 0.0000 0.2500 0.0000 1 6.10701E-15 kpt; spin; max resid(k); each band: 8.78E-16 3.17E-15 3.22E-15 6.11E-15 2.79E-15 5.64E-15 2.31E-15 3.57E-15 -1.00E-01-1.00E-01 0.2500 0.2500 0.0000 1 7.65561E-15 kpt; spin; max resid(k); each band: 1.87E-15 1.17E-15 3.66E-15 3.52E-15 4.23E-15 2.29E-15 7.11E-15 7.66E-15 -1.00E-01-1.00E-01 0.5000 0.2500 0.0000 1 7.04707E-15 kpt; spin; max resid(k); each band: 1.51E-15 1.30E-15 3.11E-15 3.32E-15 4.08E-15 2.85E-15 7.05E-15 6.21E-15 -1.00E-01-1.00E-01 -0.2500 0.2500 0.0000 1 6.80152E-15 kpt; spin; max resid(k); each band: 1.08E-15 2.74E-15 3.40E-15 6.80E-15 3.57E-15 5.56E-15 1.84E-15 4.75E-15 -1.00E-01-1.00E-01 0.0000 0.5000 0.0000 1 5.52769E-15 kpt; spin; max resid(k); each band: 1.26E-15 2.10E-15 4.65E-15 1.01E-15 5.53E-15 3.11E-15 2.85E-15 1.46E-15 -1.00E-01-1.00E-01 0.2500 0.5000 0.0000 1 5.05983E-15 kpt; spin; max resid(k); each band: 1.47E-15 4.76E-15 5.06E-15 1.85E-15 4.15E-15 2.11E-15 1.30E-15 2.15E-15 -1.00E-01-1.00E-01 0.5000 0.5000 0.0000 1 5.84532E-15 kpt; spin; max resid(k); each band: 6.44E-16 2.29E-15 5.85E-15 9.09E-16 5.13E-15 3.80E-15 8.22E-16 1.74E-15 -1.00E-01-1.00E-01 -0.2500 0.5000 0.0000 1 5.06942E-15 kpt; spin; max resid(k); each band: 1.47E-15 4.68E-15 5.07E-15 1.87E-15 4.21E-15 2.12E-15 1.30E-15 2.09E-15 -1.00E-01-1.00E-01 0.0000 -0.2500 0.0000 1 6.42351E-15 kpt; spin; max resid(k); each band: 9.01E-16 3.08E-15 3.10E-15 6.42E-15 2.76E-15 5.70E-15 2.31E-15 3.73E-15 -1.00E-01-1.00E-01 0.2500 -0.2500 0.0000 1 6.48830E-15 kpt; spin; max resid(k); each band: 1.08E-15 2.75E-15 3.56E-15 6.49E-15 3.47E-15 5.53E-15 1.84E-15 4.67E-15 -1.00E-01-1.00E-01 0.5000 -0.2500 0.0000 1 6.99526E-15 kpt; spin; max resid(k); each band: 1.50E-15 1.27E-15 2.99E-15 3.51E-15 4.26E-15 2.75E-15 7.00E-15 5.88E-15 -1.00E-01-1.00E-01 -0.2500 -0.2500 0.0000 1 8.00377E-15 kpt; spin; max resid(k); each band: 1.88E-15 1.17E-15 3.93E-15 3.36E-15 4.04E-15 2.40E-15 7.31E-15 8.00E-15 -1.00E-01-1.00E-01 0.0000 0.0000 0.2500 1 9.59980E-15 kpt; spin; max resid(k); each band: 6.12E-16 1.02E-15 7.82E-15 1.84E-15 2.38E-15 2.54E-15 9.60E-15 7.98E-15 -1.00E-01-1.00E-01 0.2500 0.0000 0.2500 1 8.50266E-15 kpt; spin; max resid(k); each band: 1.99E-15 1.35E-15 5.03E-15 5.36E-15 5.43E-15 1.60E-15 8.50E-15 7.89E-15 -1.00E-01-1.00E-01 0.5000 0.0000 0.2500 1 5.81221E-15 kpt; spin; max resid(k); each band: 3.35E-15 2.97E-15 5.81E-15 2.01E-15 1.17E-15 4.04E-15 5.30E-15 4.45E-15 -1.00E-01-1.00E-01 -0.2500 0.0000 0.2500 1 7.83719E-15 kpt; spin; max resid(k); each band: 1.24E-15 1.85E-15 2.25E-15 6.06E-15 7.84E-15 1.57E-15 6.05E-15 5.75E-15 -1.00E-01-1.00E-01 0.0000 0.2500 0.2500 1 5.01263E-15 kpt; spin; max resid(k); each band: 1.14E-15 1.06E-15 5.01E-15 1.99E-15 1.87E-15 1.67E-15 3.01E-15 2.26E-15 -1.00E-01-1.00E-01 0.2500 0.2500 0.2500 1 1.35801E-14 kpt; spin; max resid(k); each band: 3.35E-15 3.33E-15 4.88E-15 3.02E-15 5.37E-15 1.84E-15 2.13E-15 1.36E-14 -1.00E-01-1.00E-01 0.5000 0.2500 0.2500 1 6.44567E-15 kpt; spin; max resid(k); each band: 3.32E-15 1.34E-15 3.92E-15 2.79E-15 4.54E-15 1.61E-15 2.46E-15 6.45E-15 -1.00E-01-1.00E-01 -0.2500 0.2500 0.2500 1 3.84397E-15 kpt; spin; max resid(k); each band: 9.65E-16 1.17E-15 3.84E-15 2.24E-15 2.05E-15 2.26E-15 2.39E-15 3.09E-15 -1.00E-01-1.00E-01 0.0000 0.5000 0.2500 1 4.93635E-15 kpt; spin; max resid(k); each band: 1.93E-15 1.46E-15 3.10E-15 1.96E-15 4.94E-15 2.22E-15 2.50E-15 1.97E-15 -1.00E-01-1.00E-01 0.2500 0.5000 0.2500 1 5.66717E-15 kpt; spin; max resid(k); each band: 1.12E-15 1.55E-15 4.76E-15 5.32E-15 2.52E-15 5.67E-15 3.69E-15 4.88E-15 -1.00E-01-1.00E-01 0.5000 0.5000 0.2500 1 4.66751E-15 kpt; spin; max resid(k); each band: 2.07E-15 8.43E-16 3.92E-15 2.56E-15 4.67E-15 2.69E-15 2.17E-15 1.98E-15 -1.00E-01-1.00E-01 -0.2500 0.5000 0.2500 1 5.49031E-15 kpt; spin; max resid(k); each band: 1.37E-15 1.38E-15 4.78E-15 4.37E-15 2.49E-15 5.49E-15 3.97E-15 4.75E-15 -1.00E-01-1.00E-01 0.0000 -0.2500 0.2500 1 3.86455E-15 kpt; spin; max resid(k); each band: 9.21E-16 1.30E-15 3.86E-15 2.24E-15 1.95E-15 2.35E-15 2.68E-15 3.11E-15 -1.00E-01-1.00E-01 0.2500 -0.2500 0.2500 1 4.60503E-15 kpt; spin; max resid(k); each band: 9.94E-16 1.26E-15 4.61E-15 1.99E-15 1.83E-15 1.67E-15 3.00E-15 2.63E-15 -1.00E-01-1.00E-01 0.5000 -0.2500 0.2500 1 9.78100E-15 kpt; spin; max resid(k); each band: 2.29E-15 3.49E-15 3.34E-15 3.56E-15 5.75E-15 1.89E-15 2.30E-15 9.78E-15 -1.00E-01-1.00E-01 -0.2500 -0.2500 0.2500 1 8.75685E-15 kpt; spin; max resid(k); each band: 2.64E-15 1.11E-15 3.54E-15 2.45E-15 1.24E-15 1.37E-15 2.25E-15 8.76E-15 -1.00E-01-1.00E-01 0.0000 0.0000 0.5000 1 1.23791E-14 kpt; spin; max resid(k); each band: 3.84E-16 1.27E-15 5.31E-15 6.64E-15 8.80E-15 1.24E-14 3.32E-15 2.44E-15 -1.00E-01-1.00E-01 0.2500 0.0000 0.5000 1 7.76443E-15 kpt; spin; max resid(k); each band: 1.64E-15 1.52E-15 7.76E-15 2.53E-15 6.95E-15 6.71E-15 1.06E-15 1.28E-15 -1.00E-01-1.00E-01 0.5000 0.0000 0.5000 1 5.30727E-15 kpt; spin; max resid(k); each band: 2.01E-15 2.55E-15 3.20E-15 2.21E-15 1.70E-15 3.00E-15 3.50E-15 5.31E-15 -1.00E-01-1.00E-01 -0.2500 0.0000 0.5000 1 6.98232E-15 kpt; spin; max resid(k); each band: 3.32E-15 8.15E-16 4.55E-15 6.98E-15 6.78E-15 1.37E-15 2.44E-15 1.52E-15 -1.00E-01-1.00E-01 0.0000 0.2500 0.5000 1 4.98779E-15 kpt; spin; max resid(k); each band: 1.39E-15 4.38E-16 4.99E-15 2.17E-15 1.11E-15 1.79E-15 3.66E-15 3.23E-15 -1.00E-01-1.00E-01 0.2500 0.2500 0.5000 1 1.39012E-14 kpt; spin; max resid(k); each band: 9.75E-16 2.58E-15 3.20E-15 1.98E-15 1.53E-15 5.05E-15 1.39E-14 4.22E-15 -1.00E-01-1.00E-01 0.5000 0.2500 0.5000 1 1.29818E-14 kpt; spin; max resid(k); each band: 9.01E-16 2.49E-15 3.00E-15 3.39E-15 1.60E-15 4.90E-15 1.30E-14 4.37E-15 -1.00E-01-1.00E-01 -0.2500 0.2500 0.5000 1 6.72479E-15 kpt; spin; max resid(k); each band: 4.24E-16 1.37E-15 2.14E-15 6.72E-15 2.23E-15 5.79E-15 3.34E-15 1.65E-15 -1.00E-01-1.00E-01 0.0000 0.5000 0.5000 1 2.39163E-15 kpt; spin; max resid(k); each band: 2.11E-15 2.39E-15 1.33E-15 2.07E-15 1.02E-15 1.54E-15 2.06E-15 1.95E-15 -1.00E-01-1.00E-01 0.2500 0.5000 0.5000 1 7.76535E-15 kpt; spin; max resid(k); each band: 1.93E-15 6.06E-16 3.31E-15 5.06E-15 4.76E-15 7.77E-15 3.92E-15 4.92E-15 -1.00E-01-1.00E-01 0.5000 0.5000 0.5000 1 2.68921E-15 kpt; spin; max resid(k); each band: 2.05E-15 2.69E-15 1.58E-15 1.94E-15 4.80E-16 1.58E-15 2.01E-15 1.64E-15 -1.00E-01-1.00E-01 -0.2500 0.5000 0.5000 1 5.18127E-15 kpt; spin; max resid(k); each band: 6.88E-16 1.68E-15 5.18E-15 3.02E-15 2.49E-15 3.98E-15 5.00E-15 3.75E-15 -1.00E-01-1.00E-01 0.0000 -0.2500 0.5000 1 6.00889E-15 kpt; spin; max resid(k); each band: 4.94E-16 1.32E-15 2.23E-15 6.01E-15 2.14E-15 8.95E-16 3.37E-15 1.38E-15 -1.00E-01-1.00E-01 0.2500 -0.2500 0.5000 1 6.34336E-15 kpt; spin; max resid(k); each band: 1.26E-15 4.06E-16 6.34E-15 2.11E-15 4.75E-15 1.89E-15 1.34E-15 3.21E-15 -1.00E-01-1.00E-01 0.5000 -0.2500 0.5000 1 8.33676E-15 kpt; spin; max resid(k); each band: 5.27E-15 1.68E-15 4.25E-15 2.49E-15 4.28E-15 1.54E-15 2.63E-15 8.34E-15 -1.00E-01-1.00E-01 -0.2500 -0.2500 0.5000 1 6.01176E-15 kpt; spin; max resid(k); each band: 5.07E-15 1.66E-15 3.35E-15 2.65E-15 5.48E-15 1.50E-15 2.59E-15 6.01E-15 -1.00E-01-1.00E-01 0.0000 0.0000 -0.2500 1 9.94383E-15 kpt; spin; max resid(k); each band: 5.95E-16 1.05E-15 6.84E-15 1.90E-15 2.15E-15 2.53E-15 9.94E-15 8.75E-15 -1.00E-01-1.00E-01 0.2500 0.0000 -0.2500 1 7.42093E-15 kpt; spin; max resid(k); each band: 1.19E-15 1.92E-15 2.27E-15 5.72E-15 7.42E-15 1.68E-15 6.19E-15 5.95E-15 -1.00E-01-1.00E-01 outwf : prtvol=0 or 1, do not print more k-points. Thirteen components of 2nd-order total energy (hartree) are 1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions kin0= 1.30280342E+01 eigvalue= 1.25701869E+00 local= -7.97031883E-01 4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs loc psp = -5.24359504E+01 Hartree= 1.50310161E+01 xc= -2.81389387E+00 note that "loc psp" includes a xc core correction that could be resolved 7,8,9: eventually, occupation + non-local contributions edocc= 3.81380300E+00 enl0= 1.21356905E-01 enl1= -6.84465362E+00 1-9 gives the relaxation energy (to be shifted if some occ is /=2.0) erelax= -2.96403008E+01 10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald fr.local= 1.24380029E+01 fr.nonlo= 2.61816135E+00 Ewald= 2.63000905E+01 13,14 Frozen wf xc core corrections (1) and (2) frxc 1 = -2.08392618E+00 frxc 2 = 9.07253996E-01 Resulting in : 2DEtotal= 0.1053928177E+02 Ha. Also 2DEtotal= 0.286788441897E+03 eV (2DErelax= -2.9640300825E+01 Ha. 2DEnonrelax= 4.0179582596E+01 Ha) ( non-var. 2DEtotal : 1.0539280591E+01 Ha) -------------------------------------------------------------------------------- Perturbation wavevector (in red.coord.) 0.500000 0.000000 0.500000 Perturbation : displacement of atom 1 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. -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t90o_DS1_WFK - newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 4 88 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 5 88 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 6 89 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 7 89 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 8 88 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 9 86 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 10 89 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 11 86 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 12 89 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 13 88 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 14 88 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 15 89 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 16 89 - newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 17 98 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 18 95 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 19 82 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 20 95 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 21 95 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 22 91 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 23 91 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 24 95 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 25 82 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 26 91 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 27 82 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 28 91 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 29 95 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 30 95 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 31 91 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 32 91 - newkpt: read input wf with ikpt,npw= 9 52, make ikpt,npw= 33 104 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 34 94 - newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 35 84 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 36 94 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 37 94 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 38 90 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 39 90 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 40 94 - newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 41 84 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 42 90 - newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 43 84 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 44 90 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 45 94 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 46 94 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 47 90 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 48 90 - newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 49 98 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 50 95 - newkpt : prtvol=0 or 1, do not print more k-points. -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t90o_DS1_WFK - newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 1 84 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 2 94 - newkpt: read input wf with ikpt,npw= 9 52, make ikpt,npw= 3 104 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 4 94 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 5 90 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 6 94 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 7 94 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 8 90 - newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 9 84 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 10 90 - newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 11 84 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 12 90 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 13 90 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 14 90 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 15 94 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 16 94 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 17 82 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 18 95 - newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 19 98 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 20 95 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 21 91 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 22 95 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 23 95 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 24 91 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 25 82 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 26 91 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 27 82 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 28 91 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 29 91 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 30 91 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 31 95 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 32 95 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 33 86 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 34 88 - newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 35 97 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 36 88 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 37 89 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 38 88 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 39 88 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 40 89 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 41 86 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 42 89 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 43 86 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 44 89 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 45 89 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 46 89 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 47 88 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 48 88 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 49 82 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 50 95 - newkpt : prtvol=0 or 1, do not print more k-points. dfpt_looppert : total number of electrons, from k and k+q fully or partially occupied states are 8.000000E+00 and 8.000000E+00. Initialisation of the first-order wave-functions : ireadwf= 0 P newkpt: treating 10 bands with npw= 84 for ikpt= 1 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 2 by node 0 P newkpt: treating 10 bands with npw= 104 for ikpt= 3 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 4 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 5 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 6 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 7 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 8 by node 0 P newkpt: treating 10 bands with npw= 84 for ikpt= 9 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 10 by node 0 P newkpt: treating 10 bands with npw= 84 for ikpt= 11 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 12 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 13 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 14 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 15 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 16 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 17 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 18 by node 0 P newkpt: treating 10 bands with npw= 98 for ikpt= 19 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 20 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 21 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 22 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 23 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 24 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 25 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 26 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 27 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 28 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 29 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 30 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 31 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 32 by node 0 P newkpt: treating 10 bands with npw= 86 for ikpt= 33 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 34 by node 0 P newkpt: treating 10 bands with npw= 97 for ikpt= 35 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 36 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 37 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 38 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 39 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 40 by node 0 P newkpt: treating 10 bands with npw= 86 for ikpt= 41 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 42 by node 0 P newkpt: treating 10 bands with npw= 86 for ikpt= 43 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 44 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 45 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 46 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 47 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 48 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 49 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 50 by node 0 newkpt: prtvol=0 or 1, do not print more k-points. iter 2DEtotal(Ha) deltaE(Ha) residm vres2 -ETOT 1 3.9289734345467 -1.544E+01 6.605E-02 3.053E+01 ETOT 2 3.5107623849416 -4.182E-01 2.630E-04 2.397E-01 ETOT 3 3.5087444013211 -2.018E-03 1.558E-06 1.975E-03 ETOT 4 3.5087263292878 -1.807E-05 2.592E-08 1.434E-05 ETOT 5 3.5087263071919 -2.210E-08 7.818E-11 1.348E-05 ETOT 6 3.5087262230578 -8.413E-08 5.577E-12 1.172E-07 ETOT 7 3.5087262223246 -7.332E-10 6.283E-14 1.912E-11 At SCF step 7 vres2 = 1.91E-11 < tolvrs= 1.00E-08 =>converged. ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= -2.0000E-02; max= 6.2835E-14 0.0000 0.0000 0.0000 1 2.29866E-14 kpt; spin; max resid(k); each band: 8.13E-15 9.03E-15 5.89E-15 1.80E-14 2.30E-14 1.52E-14 2.13E-14 1.07E-14 -1.00E-01-1.00E-01 0.2500 0.0000 0.0000 1 4.33177E-14 kpt; spin; max resid(k); each band: 7.44E-15 4.03E-15 4.51E-15 3.58E-14 4.31E-14 8.13E-15 2.56E-14 4.33E-14 -1.00E-01-1.00E-01 0.5000 0.0000 0.0000 1 3.02529E-14 kpt; spin; max resid(k); each band: 2.32E-15 4.25E-15 2.41E-14 3.03E-14 6.99E-15 4.08E-15 2.21E-14 2.68E-14 -1.00E-01-1.00E-01 -0.2500 0.0000 0.0000 1 4.33868E-14 kpt; spin; max resid(k); each band: 7.16E-15 4.10E-15 5.01E-15 1.69E-14 4.34E-14 8.07E-15 2.44E-14 4.30E-14 -1.00E-01-1.00E-01 0.0000 0.2500 0.0000 1 2.37682E-14 kpt; spin; max resid(k); each band: 1.70E-15 1.04E-14 6.30E-15 2.38E-14 1.11E-14 1.89E-14 1.85E-14 2.22E-14 -1.00E-01-1.00E-01 0.2500 0.2500 0.0000 1 3.18130E-14 kpt; spin; max resid(k); each band: 9.18E-15 4.61E-15 9.37E-15 1.77E-14 1.05E-14 4.72E-15 3.18E-14 2.09E-14 -1.00E-01-1.00E-01 0.5000 0.2500 0.0000 1 2.58330E-14 kpt; spin; max resid(k); each band: 9.24E-15 3.95E-15 1.01E-14 1.77E-14 8.41E-15 6.11E-15 2.58E-14 2.31E-14 -1.00E-01-1.00E-01 -0.2500 0.2500 0.0000 1 2.43085E-14 kpt; spin; max resid(k); each band: 2.56E-15 9.33E-15 8.24E-15 2.43E-14 1.48E-14 1.99E-14 1.63E-14 2.06E-14 -1.00E-01-1.00E-01 0.0000 0.5000 0.0000 1 2.47456E-14 kpt; spin; max resid(k); each band: 7.39E-15 6.61E-15 1.73E-14 2.40E-14 1.53E-14 1.09E-14 9.82E-15 2.47E-14 -1.00E-01-1.00E-01 0.2500 0.5000 0.0000 1 3.50049E-14 kpt; spin; max resid(k); each band: 8.51E-15 8.01E-15 9.15E-15 1.06E-14 1.21E-14 2.82E-15 3.50E-14 1.33E-14 -1.00E-01-1.00E-01 0.5000 0.5000 0.0000 1 2.28167E-14 kpt; spin; max resid(k); each band: 9.11E-15 6.06E-15 2.28E-14 2.13E-14 1.52E-14 9.37E-15 8.40E-15 5.90E-15 -1.00E-01-1.00E-01 -0.2500 0.5000 0.0000 1 2.11720E-14 kpt; spin; max resid(k); each band: 6.92E-15 9.13E-15 8.09E-15 5.38E-15 1.43E-14 2.12E-14 6.66E-15 1.70E-14 -1.00E-01-1.00E-01 0.0000 -0.2500 0.0000 1 2.56431E-14 kpt; spin; max resid(k); each band: 4.64E-15 1.52E-14 9.61E-15 1.28E-14 1.87E-14 1.97E-14 1.66E-14 2.56E-14 -1.00E-01-1.00E-01 0.2500 -0.2500 0.0000 1 2.28063E-14 kpt; spin; max resid(k); each band: 5.74E-15 1.49E-14 5.79E-15 1.44E-14 2.25E-14 2.28E-14 1.20E-14 1.40E-14 -1.00E-01-1.00E-01 0.5000 -0.2500 0.0000 1 1.97643E-14 kpt; spin; max resid(k); each band: 1.36E-14 3.32E-15 2.90E-15 1.14E-14 1.22E-14 1.13E-14 1.52E-14 1.98E-14 -1.00E-01-1.00E-01 -0.2500 -0.2500 0.0000 1 2.92860E-14 kpt; spin; max resid(k); each band: 1.39E-14 3.77E-15 7.37E-15 1.07E-14 7.81E-15 9.01E-15 3.71E-15 2.93E-14 -1.00E-01-1.00E-01 0.0000 0.0000 0.2500 1 2.72227E-14 kpt; spin; max resid(k); each band: 3.32E-15 2.59E-15 2.72E-14 8.76E-15 2.00E-14 1.79E-14 5.91E-15 5.62E-15 -1.00E-01-1.00E-01 0.2500 0.0000 0.2500 1 3.93634E-14 kpt; spin; max resid(k); each band: 1.45E-14 2.98E-15 1.49E-14 3.04E-14 2.88E-14 1.39E-14 3.94E-14 1.65E-14 -1.00E-01-1.00E-01 0.5000 0.0000 0.2500 1 5.24773E-14 kpt; spin; max resid(k); each band: 1.34E-14 3.44E-14 2.20E-14 1.79E-14 4.99E-15 7.83E-15 3.21E-14 5.25E-14 -1.00E-01-1.00E-01 -0.2500 0.0000 0.2500 1 3.77669E-14 kpt; spin; max resid(k); each band: 1.28E-14 2.93E-15 1.42E-14 3.42E-14 3.04E-14 1.32E-14 3.78E-14 1.61E-14 -1.00E-01-1.00E-01 0.0000 0.2500 0.2500 1 1.32887E-14 kpt; spin; max resid(k); each band: 5.87E-15 9.27E-15 1.17E-14 6.85E-15 4.34E-15 7.66E-15 1.33E-14 1.33E-14 -1.00E-01-1.00E-01 0.2500 0.2500 0.2500 1 2.95119E-14 kpt; spin; max resid(k); each band: 1.09E-14 4.29E-15 1.01E-14 1.07E-14 2.73E-14 2.31E-14 2.95E-14 2.45E-14 -1.00E-01-1.00E-01 0.5000 0.2500 0.2500 1 3.67664E-14 kpt; spin; max resid(k); each band: 1.34E-14 4.64E-15 1.11E-14 1.00E-14 2.43E-14 2.74E-14 3.68E-14 2.63E-14 -1.00E-01-1.00E-01 -0.2500 0.2500 0.2500 1 1.32328E-14 kpt; spin; max resid(k); each band: 4.46E-15 9.03E-15 1.20E-14 6.92E-15 6.50E-15 8.44E-15 1.19E-14 1.32E-14 -1.00E-01-1.00E-01 0.0000 0.5000 0.2500 1 2.14393E-14 kpt; spin; max resid(k); each band: 6.28E-15 6.05E-15 8.75E-15 9.45E-15 2.14E-14 7.16E-15 7.62E-15 9.92E-15 -1.00E-01-1.00E-01 0.2500 0.5000 0.2500 1 3.19460E-14 kpt; spin; max resid(k); each band: 8.28E-15 8.84E-15 1.06E-14 8.82E-15 2.15E-14 2.70E-14 3.19E-14 1.42E-14 -1.00E-01-1.00E-01 0.5000 0.5000 0.2500 1 2.05464E-14 kpt; spin; max resid(k); each band: 5.58E-15 6.93E-15 9.20E-15 8.97E-15 2.05E-14 8.90E-15 5.86E-15 1.01E-14 -1.00E-01-1.00E-01 -0.2500 0.5000 0.2500 1 2.40724E-14 kpt; spin; max resid(k); each band: 7.26E-15 8.02E-15 9.35E-15 2.41E-14 8.28E-15 1.91E-14 1.17E-14 1.87E-14 -1.00E-01-1.00E-01 0.0000 -0.2500 0.2500 1 2.64172E-14 kpt; spin; max resid(k); each band: 8.51E-15 9.43E-15 1.57E-14 2.64E-14 5.28E-15 1.28E-14 1.63E-14 1.67E-14 -1.00E-01-1.00E-01 0.2500 -0.2500 0.2500 1 1.50026E-14 kpt; spin; max resid(k); each band: 7.86E-15 9.05E-15 1.50E-14 7.23E-15 7.53E-15 1.17E-14 1.37E-14 1.50E-14 -1.00E-01-1.00E-01 0.5000 -0.2500 0.2500 1 4.95285E-14 kpt; spin; max resid(k); each band: 1.76E-14 1.70E-14 9.01E-15 1.29E-14 1.03E-14 4.95E-14 1.02E-14 3.63E-14 -1.00E-01-1.00E-01 -0.2500 -0.2500 0.2500 1 4.23501E-14 kpt; spin; max resid(k); each band: 2.14E-15 1.67E-14 1.22E-14 1.33E-14 1.36E-14 4.24E-14 8.70E-15 3.31E-14 -1.00E-01-1.00E-01 0.0000 0.0000 0.5000 1 2.94665E-14 kpt; spin; max resid(k); each band: 5.29E-15 3.16E-15 1.95E-14 2.95E-14 8.81E-15 1.28E-14 1.96E-14 2.69E-14 -1.00E-01-1.00E-01 0.2500 0.0000 0.5000 1 3.34621E-14 kpt; spin; max resid(k); each band: 6.27E-15 9.49E-15 1.11E-14 3.35E-14 1.57E-14 3.25E-14 1.57E-14 2.41E-14 -1.00E-01-1.00E-01 0.5000 0.0000 0.5000 1 1.97640E-14 kpt; spin; max resid(k); each band: 1.02E-14 4.15E-15 1.40E-14 1.10E-14 1.98E-14 8.50E-15 9.76E-15 1.67E-14 -1.00E-01-1.00E-01 -0.2500 0.0000 0.5000 1 4.13949E-14 kpt; spin; max resid(k); each band: 1.39E-15 3.03E-15 4.14E-14 6.05E-15 3.31E-14 1.59E-14 1.48E-14 2.04E-14 -1.00E-01-1.00E-01 0.0000 0.2500 0.5000 1 2.48169E-14 kpt; spin; max resid(k); each band: 8.04E-15 1.55E-14 6.40E-15 2.48E-14 7.74E-15 5.50E-15 2.03E-14 1.19E-14 -1.00E-01-1.00E-01 0.2500 0.2500 0.5000 1 6.28347E-14 kpt; spin; max resid(k); each band: 7.78E-15 1.33E-14 1.24E-14 7.47E-15 1.59E-14 2.59E-14 6.28E-14 3.41E-14 -1.00E-01-1.00E-01 0.5000 0.2500 0.5000 1 3.88506E-14 kpt; spin; max resid(k); each band: 7.53E-15 1.40E-14 1.17E-14 6.75E-15 1.65E-14 2.84E-14 1.26E-14 3.89E-14 -1.00E-01-1.00E-01 -0.2500 0.2500 0.5000 1 2.22734E-14 kpt; spin; max resid(k); each band: 1.60E-14 5.14E-15 2.23E-14 7.16E-15 2.03E-14 7.71E-15 1.32E-14 1.88E-14 -1.00E-01-1.00E-01 0.0000 0.5000 0.5000 1 2.04592E-14 kpt; spin; max resid(k); each band: 7.86E-15 2.86E-15 9.45E-15 1.96E-15 7.58E-15 1.67E-14 2.05E-14 1.23E-14 -1.00E-01-1.00E-01 0.2500 0.5000 0.5000 1 3.85745E-14 kpt; spin; max resid(k); each band: 7.07E-15 3.21E-15 1.37E-14 9.63E-15 3.86E-14 7.29E-15 2.49E-14 2.37E-15 -1.00E-01-1.00E-01 0.5000 0.5000 0.5000 1 1.87231E-14 kpt; spin; max resid(k); each band: 7.99E-15 2.64E-15 8.16E-15 2.89E-15 1.11E-14 1.54E-14 1.87E-14 1.00E-14 -1.00E-01-1.00E-01 -0.2500 0.5000 0.5000 1 5.47364E-14 kpt; spin; max resid(k); each band: 1.83E-15 7.52E-15 2.16E-14 9.10E-15 1.46E-14 4.17E-14 5.47E-14 3.35E-14 -1.00E-01-1.00E-01 0.0000 -0.2500 0.5000 1 2.07424E-14 kpt; spin; max resid(k); each band: 1.67E-14 7.53E-15 1.93E-14 5.81E-15 1.03E-14 5.50E-15 5.58E-15 2.07E-14 -1.00E-01-1.00E-01 0.2500 -0.2500 0.5000 1 1.80416E-14 kpt; spin; max resid(k); each band: 8.30E-15 1.80E-14 7.35E-15 1.56E-14 7.95E-15 8.74E-15 1.79E-14 5.96E-15 -1.00E-01-1.00E-01 0.5000 -0.2500 0.5000 1 5.19523E-14 kpt; spin; max resid(k); each band: 3.16E-15 5.70E-15 9.71E-15 5.61E-15 3.47E-14 1.40E-14 5.20E-14 1.51E-14 -1.00E-01-1.00E-01 -0.2500 -0.2500 0.5000 1 4.58419E-14 kpt; spin; max resid(k); each band: 2.74E-15 5.00E-15 1.08E-14 5.21E-15 2.25E-14 1.33E-14 4.58E-14 3.03E-14 -1.00E-01-1.00E-01 0.0000 0.0000 -0.2500 1 2.77027E-14 kpt; spin; max resid(k); each band: 3.75E-15 2.77E-15 2.77E-14 8.62E-15 2.04E-14 1.78E-14 5.89E-15 5.55E-15 -1.00E-01-1.00E-01 0.2500 0.0000 -0.2500 1 3.89130E-14 kpt; spin; max resid(k); each band: 1.50E-14 2.99E-15 1.49E-14 3.07E-14 2.89E-14 1.40E-14 3.89E-14 1.60E-14 -1.00E-01-1.00E-01 outwf : prtvol=0 or 1, do not print more k-points. Thirteen components of 2nd-order total energy (hartree) are 1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions kin0= 1.09983701E+01 eigvalue= 1.07471719E+00 local= -4.67191359E-01 4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs loc psp = -2.50002275E+01 Hartree= 2.44916445E+00 xc= -1.40416249E+00 note that "loc psp" includes a xc core correction that could be resolved 7,8,9: eventually, occupation + non-local contributions edocc= 3.09245137E+00 enl0= 1.12067052E-01 enl1= -6.71060556E+00 1-9 gives the relaxation energy (to be shifted if some occ is /=2.0) erelax= -1.58554167E+01 10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald fr.local= 1.24380029E+01 fr.nonlo= 2.61816135E+00 Ewald= 5.41135294E+00 13,14 Frozen wf xc core corrections (1) and (2) frxc 1 = -2.01062825E+00 frxc 2 = 9.07253996E-01 Resulting in : 2DEtotal= 0.3508726222E+01 Ha. Also 2DEtotal= 0.954772960953E+02 eV (2DErelax= -1.5855416724E+01 Ha. 2DEnonrelax= 1.9364142947E+01 Ha) ( non-var. 2DEtotal : 3.5087264248E+00 Ha) -------------------------------------------------------------------------------- Perturbation wavevector (in red.coord.) 0.500000 0.000000 0.500000 Perturbation : displacement of atom 1 along direction 3 Found 2 symmetries that leave the perturbation invariant. symkpt : the number of k-points, thanks to the symmetries, is reduced to 40 . -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t90o_DS1_WFK - newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 4 88 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 5 88 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 6 89 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 7 89 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 8 88 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 9 86 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 10 89 - newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 11 98 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 12 95 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 13 82 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 14 95 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 15 95 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 16 91 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 17 91 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 18 95 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 19 82 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 20 91 - newkpt: read input wf with ikpt,npw= 9 52, make ikpt,npw= 21 104 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 22 94 - newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 23 84 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 24 94 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 25 94 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 26 90 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 27 90 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 28 94 - newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 29 84 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 30 90 - newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 31 98 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 32 95 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 33 82 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 34 95 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 35 95 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 36 91 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 37 91 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 38 95 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 39 82 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 40 91 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t90o_DS1_WFK - newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 1 84 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 2 94 - newkpt: read input wf with ikpt,npw= 9 52, make ikpt,npw= 3 104 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 4 94 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 5 90 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 6 94 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 7 94 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 8 90 - newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 9 84 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 10 90 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 11 82 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 12 95 - newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 13 98 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 14 95 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 15 91 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 16 95 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 17 95 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 18 91 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 19 82 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 20 91 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 21 86 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 22 88 - newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 23 97 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 24 88 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 25 89 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 26 88 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 27 88 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 28 89 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 29 86 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 30 89 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 31 82 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 32 95 - newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 33 98 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 34 95 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 35 91 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 36 95 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 37 95 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 38 91 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 39 82 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 40 91 dfpt_looppert : total number of electrons, from k and k+q fully or partially occupied states are 8.000000E+00 and 8.000000E+00. Initialisation of the first-order wave-functions : ireadwf= 0 P newkpt: treating 10 bands with npw= 84 for ikpt= 1 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 2 by node 0 P newkpt: treating 10 bands with npw= 104 for ikpt= 3 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 4 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 5 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 6 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 7 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 8 by node 0 P newkpt: treating 10 bands with npw= 84 for ikpt= 9 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 10 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 11 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 12 by node 0 P newkpt: treating 10 bands with npw= 98 for ikpt= 13 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 14 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 15 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 16 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 17 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 18 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 19 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 20 by node 0 P newkpt: treating 10 bands with npw= 86 for ikpt= 21 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 22 by node 0 P newkpt: treating 10 bands with npw= 97 for ikpt= 23 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 24 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 25 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 26 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 27 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 28 by node 0 P newkpt: treating 10 bands with npw= 86 for ikpt= 29 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 30 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 31 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 32 by node 0 P newkpt: treating 10 bands with npw= 98 for ikpt= 33 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 34 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 35 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 36 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 37 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 38 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 39 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 40 by node 0 iter 2DEtotal(Ha) deltaE(Ha) residm vres2 -ETOT 1 115.99902102156 4.447E+01 2.032E-01 1.716E+04 ETOT 2 91.818378195470 -2.418E+01 3.904E-02 1.121E+04 ETOT 3 27.211097695113 -6.461E+01 8.012E-03 8.261E+02 ETOT 4 22.053733531672 -5.157E+00 3.884E-04 2.581E-01 ETOT 5 22.052226501318 -1.507E-03 2.784E-07 1.218E-03 ETOT 6 22.052220799880 -5.701E-06 1.525E-09 7.623E-05 ETOT 7 22.052220388083 -4.118E-07 9.165E-11 2.713E-07 ETOT 8 22.052220387300 -7.830E-10 5.131E-13 1.119E-07 ETOT 9 22.052220386600 -7.000E-10 6.607E-14 3.647E-10 At SCF step 9 vres2 = 3.65E-10 < tolvrs= 1.00E-08 =>converged. ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= -2.0000E-02; max= 6.6072E-14 0.0000 0.0000 0.0000 1 3.66153E-14 kpt; spin; max resid(k); each band: 1.35E-16 8.86E-17 2.16E-15 8.47E-15 6.87E-15 3.66E-14 1.05E-14 9.46E-15 -1.00E-01-1.00E-01 0.2500 0.0000 0.0000 1 2.37111E-14 kpt; spin; max resid(k); each band: 1.60E-16 4.54E-16 6.45E-15 1.19E-14 2.37E-14 3.66E-15 2.79E-15 1.17E-14 -1.00E-01-1.00E-01 0.5000 0.0000 0.0000 1 3.35292E-14 kpt; spin; max resid(k); each band: 1.48E-15 1.41E-15 2.39E-14 9.57E-15 4.03E-15 1.12E-14 3.24E-15 3.35E-14 -1.00E-01-1.00E-01 -0.2500 0.0000 0.0000 1 2.37857E-14 kpt; spin; max resid(k); each band: 1.60E-16 4.52E-16 6.42E-15 1.19E-14 2.38E-14 3.68E-15 3.65E-15 7.83E-15 -1.00E-01-1.00E-01 0.0000 0.2500 0.0000 1 2.35059E-14 kpt; spin; max resid(k); each band: 1.13E-16 7.10E-15 9.74E-15 2.35E-14 5.99E-15 1.33E-14 4.81E-15 1.49E-14 -1.00E-01-1.00E-01 0.2500 0.2500 0.0000 1 1.61778E-14 kpt; spin; max resid(k); each band: 2.68E-16 2.95E-15 1.09E-14 8.49E-15 1.11E-14 6.27E-15 1.49E-14 1.62E-14 -1.00E-01-1.00E-01 0.5000 0.2500 0.0000 1 1.62190E-14 kpt; spin; max resid(k); each band: 2.68E-16 2.96E-15 1.09E-14 8.45E-15 1.11E-14 6.29E-15 1.49E-14 1.62E-14 -1.00E-01-1.00E-01 -0.2500 0.2500 0.0000 1 2.36084E-14 kpt; spin; max resid(k); each band: 1.13E-16 7.08E-15 9.70E-15 2.36E-14 6.01E-15 1.33E-14 4.80E-15 1.49E-14 -1.00E-01-1.00E-01 0.0000 0.5000 0.0000 1 1.97996E-14 kpt; spin; max resid(k); each band: 1.80E-16 4.84E-15 1.44E-14 2.45E-15 1.60E-14 8.57E-15 3.19E-15 1.98E-14 -1.00E-01-1.00E-01 0.2500 0.5000 0.0000 1 4.51006E-14 kpt; spin; max resid(k); each band: 2.23E-16 1.55E-14 1.65E-14 3.73E-15 1.08E-14 5.28E-15 2.55E-14 4.51E-14 -1.00E-01-1.00E-01 0.0000 0.0000 0.2500 1 1.97138E-14 kpt; spin; max resid(k); each band: 1.03E-15 8.86E-17 1.97E-14 4.29E-15 5.88E-15 6.68E-15 1.60E-14 1.60E-14 -1.00E-01-1.00E-01 0.2500 0.0000 0.2500 1 3.26889E-14 kpt; spin; max resid(k); each band: 4.53E-16 1.52E-15 1.35E-14 1.57E-14 1.36E-14 2.54E-15 9.06E-15 3.27E-14 -1.00E-01-1.00E-01 0.5000 0.0000 0.2500 1 2.24869E-14 kpt; spin; max resid(k); each band: 8.80E-15 9.26E-15 5.83E-15 5.22E-15 2.52E-15 1.14E-14 8.53E-15 2.25E-14 -1.00E-01-1.00E-01 -0.2500 0.0000 0.2500 1 2.96206E-14 kpt; spin; max resid(k); each band: 2.93E-16 3.41E-15 7.63E-15 1.45E-14 1.50E-14 3.60E-15 7.05E-15 2.96E-14 -1.00E-01-1.00E-01 0.0000 0.2500 0.2500 1 1.47689E-14 kpt; spin; max resid(k); each band: 1.29E-16 1.32E-16 1.48E-14 5.87E-15 4.56E-15 4.43E-15 7.43E-15 6.19E-15 -1.00E-01-1.00E-01 0.2500 0.2500 0.2500 1 1.80332E-14 kpt; spin; max resid(k); each band: 4.23E-16 2.18E-15 3.19E-15 9.75E-15 1.56E-14 5.39E-15 6.05E-15 1.80E-14 -1.00E-01-1.00E-01 0.5000 0.2500 0.2500 1 2.13821E-14 kpt; spin; max resid(k); each band: 5.99E-16 3.18E-15 1.20E-14 8.51E-15 3.46E-15 4.42E-15 6.21E-15 2.14E-14 -1.00E-01-1.00E-01 -0.2500 0.2500 0.2500 1 1.05409E-14 kpt; spin; max resid(k); each band: 1.35E-16 2.19E-16 1.05E-14 5.60E-15 5.54E-15 5.05E-15 6.57E-15 6.61E-15 -1.00E-01-1.00E-01 0.0000 0.5000 0.2500 1 1.49328E-14 kpt; spin; max resid(k); each band: 3.15E-16 2.56E-15 1.07E-14 3.30E-15 1.49E-14 4.52E-15 4.80E-15 3.61E-15 -1.00E-01-1.00E-01 0.2500 0.5000 0.2500 1 1.95563E-14 kpt; spin; max resid(k); each band: 1.35E-16 2.82E-16 1.69E-14 1.88E-14 6.19E-15 1.96E-14 1.05E-14 1.44E-14 -1.00E-01-1.00E-01 0.0000 0.0000 0.5000 1 3.11628E-14 kpt; spin; max resid(k); each band: 2.74E-16 6.49E-17 1.39E-14 1.50E-14 6.89E-15 6.19E-15 2.76E-14 3.12E-14 -1.00E-01-1.00E-01 0.2500 0.0000 0.5000 1 2.16709E-14 kpt; spin; max resid(k); each band: 3.15E-16 2.01E-16 4.66E-15 2.17E-14 1.19E-14 1.62E-14 2.10E-14 1.35E-15 -1.00E-01-1.00E-01 0.5000 0.0000 0.5000 1 6.60724E-14 kpt; spin; max resid(k); each band: 4.36E-15 6.26E-16 6.70E-15 6.63E-15 5.34E-15 2.99E-15 6.61E-14 1.39E-14 -1.00E-01-1.00E-01 -0.2500 0.0000 0.5000 1 2.42627E-14 kpt; spin; max resid(k); each band: 7.14E-16 1.61E-16 2.43E-14 3.61E-15 1.64E-14 1.20E-14 1.34E-15 2.20E-14 -1.00E-01-1.00E-01 0.0000 0.2500 0.5000 1 1.31772E-14 kpt; spin; max resid(k); each band: 1.10E-16 1.65E-16 6.27E-15 1.01E-14 5.55E-15 1.32E-14 1.03E-14 7.62E-15 -1.00E-01-1.00E-01 0.2500 0.2500 0.5000 1 4.29218E-14 kpt; spin; max resid(k); each band: 9.11E-15 5.74E-15 3.10E-15 8.39E-15 1.04E-14 4.64E-15 4.29E-14 3.40E-14 -1.00E-01-1.00E-01 0.5000 0.2500 0.5000 1 4.29577E-14 kpt; spin; max resid(k); each band: 9.08E-15 5.72E-15 3.11E-15 8.93E-15 1.04E-14 4.64E-15 4.30E-14 3.22E-14 -1.00E-01-1.00E-01 -0.2500 0.2500 0.5000 1 1.43898E-14 kpt; spin; max resid(k); each band: 1.50E-16 1.19E-16 1.05E-14 6.19E-15 1.44E-14 4.76E-15 7.56E-15 9.83E-15 -1.00E-01-1.00E-01 0.0000 0.5000 0.5000 1 9.89367E-15 kpt; spin; max resid(k); each band: 8.34E-15 7.74E-16 9.41E-15 2.80E-16 4.29E-15 6.19E-15 9.89E-15 3.03E-15 -1.00E-01-1.00E-01 0.2500 0.5000 0.5000 1 3.27607E-14 kpt; spin; max resid(k); each band: 1.40E-16 2.02E-16 2.14E-15 5.42E-15 3.28E-14 7.21E-15 1.41E-14 6.50E-15 -1.00E-01-1.00E-01 0.0000 0.0000 -0.2500 1 1.95865E-14 kpt; spin; max resid(k); each band: 1.03E-15 8.89E-17 1.96E-14 4.31E-15 5.85E-15 6.72E-15 1.61E-14 1.61E-14 -1.00E-01-1.00E-01 0.2500 0.0000 -0.2500 1 3.23687E-14 kpt; spin; max resid(k); each band: 2.96E-16 3.43E-15 7.60E-15 1.44E-14 1.50E-14 3.59E-15 1.08E-14 3.24E-14 -1.00E-01-1.00E-01 0.5000 0.0000 -0.2500 1 2.07240E-14 kpt; spin; max resid(k); each band: 8.75E-15 9.25E-15 5.83E-15 5.24E-15 2.51E-15 1.14E-14 9.89E-15 2.07E-14 -1.00E-01-1.00E-01 -0.2500 0.0000 -0.2500 1 2.96605E-14 kpt; spin; max resid(k); each band: 4.51E-16 1.52E-15 1.34E-14 1.57E-14 1.69E-14 2.55E-15 9.23E-15 2.97E-14 -1.00E-01-1.00E-01 0.0000 0.2500 -0.2500 1 1.05050E-14 kpt; spin; max resid(k); each band: 1.35E-16 2.20E-16 1.05E-14 5.59E-15 5.50E-15 5.04E-15 6.60E-15 6.59E-15 -1.00E-01-1.00E-01 0.2500 0.2500 -0.2500 1 2.14616E-14 kpt; spin; max resid(k); each band: 6.00E-16 3.21E-15 1.19E-14 8.48E-15 3.44E-15 4.41E-15 6.21E-15 2.15E-14 -1.00E-01-1.00E-01 0.5000 0.2500 -0.2500 1 1.81076E-14 kpt; spin; max resid(k); each band: 4.23E-16 2.18E-15 3.20E-15 9.79E-15 1.57E-14 5.41E-15 6.04E-15 1.81E-14 -1.00E-01-1.00E-01 -0.2500 0.2500 -0.2500 1 1.46958E-14 kpt; spin; max resid(k); each band: 1.29E-16 1.32E-16 1.47E-14 5.89E-15 4.57E-15 4.42E-15 7.43E-15 6.14E-15 -1.00E-01-1.00E-01 0.0000 0.5000 -0.2500 1 1.48486E-14 kpt; spin; max resid(k); each band: 3.14E-16 2.53E-15 1.07E-14 3.30E-15 1.48E-14 4.51E-15 4.81E-15 3.59E-15 -1.00E-01-1.00E-01 0.2500 0.5000 -0.2500 1 1.95157E-14 kpt; spin; max resid(k); each band: 1.35E-16 2.82E-16 1.69E-14 1.88E-14 6.17E-15 1.95E-14 1.05E-14 1.43E-14 -1.00E-01-1.00E-01 Thirteen components of 2nd-order total energy (hartree) are 1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions kin0= 3.18619255E+01 eigvalue= 2.96700920E+00 local= -1.70549195E+00 4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs loc psp = -8.19240029E+01 Hartree= 1.30060983E+01 xc= -2.99688308E+00 note that "loc psp" includes a xc core correction that could be resolved 7,8,9: eventually, occupation + non-local contributions edocc= 6.03137175E+00 enl0= 3.11714580E-01 enl1= -1.70274824E+01 1-9 gives the relaxation energy (to be shifted if some occ is /=2.0) erelax= -4.94757410E+01 10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald fr.local= 3.29837567E+01 fr.nonlo= 6.80566547E+00 Ewald= 3.47115095E+01 13,14 Frozen wf xc core corrections (1) and (2) frxc 1 = -5.10456884E+00 frxc 2 = 2.13159845E+00 Resulting in : 2DEtotal= 0.2205222039E+02 Ha. Also 2DEtotal= 0.600071433905E+03 eV (2DErelax= -4.9475740952E+01 Ha. 2DEnonrelax= 7.1527961339E+01 Ha) ( non-var. 2DEtotal : 2.2052218689E+01 Ha) -------------------------------------------------------------------------------- Perturbation wavevector (in red.coord.) 0.500000 0.000000 0.500000 Perturbation : displacement of atom 2 along direction 1 The set of symmetries contains only one element for this perturbation. symkpt : not enough symmetry to change the number of k points. -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t90o_DS1_WFK - newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 4 88 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 5 88 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 6 89 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 7 89 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 8 88 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 9 86 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 10 89 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 11 86 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 12 89 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 13 88 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 14 88 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 15 89 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 16 89 - newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 17 98 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 18 95 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 19 82 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 20 95 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 21 95 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 22 91 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 23 91 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 24 95 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 25 82 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 26 91 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 27 82 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 28 91 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 29 95 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 30 95 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 31 91 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 32 91 - newkpt: read input wf with ikpt,npw= 9 52, make ikpt,npw= 33 104 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 34 94 - newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 35 84 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 36 94 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 37 94 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 38 90 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 39 90 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 40 94 - newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 41 84 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 42 90 - newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 43 84 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 44 90 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 45 94 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 46 94 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 47 90 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 48 90 - newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 49 98 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 50 95 - newkpt : prtvol=0 or 1, do not print more k-points. -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t90o_DS1_WFK - newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 1 84 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 2 94 - newkpt: read input wf with ikpt,npw= 9 52, make ikpt,npw= 3 104 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 4 94 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 5 90 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 6 94 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 7 94 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 8 90 - newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 9 84 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 10 90 - newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 11 84 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 12 90 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 13 90 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 14 90 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 15 94 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 16 94 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 17 82 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 18 95 - newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 19 98 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 20 95 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 21 91 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 22 95 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 23 95 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 24 91 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 25 82 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 26 91 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 27 82 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 28 91 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 29 91 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 30 91 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 31 95 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 32 95 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 33 86 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 34 88 - newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 35 97 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 36 88 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 37 89 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 38 88 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 39 88 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 40 89 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 41 86 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 42 89 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 43 86 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 44 89 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 45 89 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 46 89 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 47 88 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 48 88 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 49 82 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 50 95 - newkpt : prtvol=0 or 1, do not print more k-points. dfpt_looppert : total number of electrons, from k and k+q fully or partially occupied states are 8.000000E+00 and 8.000000E+00. Initialisation of the first-order wave-functions : ireadwf= 0 P newkpt: treating 10 bands with npw= 84 for ikpt= 1 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 2 by node 0 P newkpt: treating 10 bands with npw= 104 for ikpt= 3 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 4 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 5 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 6 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 7 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 8 by node 0 P newkpt: treating 10 bands with npw= 84 for ikpt= 9 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 10 by node 0 P newkpt: treating 10 bands with npw= 84 for ikpt= 11 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 12 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 13 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 14 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 15 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 16 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 17 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 18 by node 0 P newkpt: treating 10 bands with npw= 98 for ikpt= 19 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 20 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 21 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 22 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 23 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 24 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 25 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 26 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 27 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 28 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 29 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 30 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 31 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 32 by node 0 P newkpt: treating 10 bands with npw= 86 for ikpt= 33 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 34 by node 0 P newkpt: treating 10 bands with npw= 97 for ikpt= 35 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 36 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 37 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 38 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 39 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 40 by node 0 P newkpt: treating 10 bands with npw= 86 for ikpt= 41 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 42 by node 0 P newkpt: treating 10 bands with npw= 86 for ikpt= 43 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 44 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 45 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 46 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 47 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 48 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 49 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 50 by node 0 newkpt: prtvol=0 or 1, do not print more k-points. iter 2DEtotal(Ha) deltaE(Ha) residm vres2 -ETOT 1 290.94962699686 2.508E+02 1.276E-01 4.568E+04 ETOT 2 440.73732433125 1.498E+02 1.025E-01 6.839E+04 ETOT 3 10.926434550544 -4.298E+02 3.333E-02 6.601E+01 ETOT 4 10.540497074044 -3.859E-01 7.365E-05 2.036E-01 ETOT 5 10.539283785732 -1.213E-03 2.001E-07 2.885E-04 ETOT 6 10.539282003020 -1.783E-06 7.352E-10 6.650E-07 ETOT 7 10.539281998283 -4.737E-09 2.054E-12 1.449E-08 ETOT 8 10.539281998316 3.324E-11 3.349E-14 1.986E-08 ETOT 9 10.539281998192 -1.246E-10 8.266E-15 4.480E-11 At SCF step 9 vres2 = 4.48E-11 < tolvrs= 1.00E-08 =>converged. ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= -2.0000E-02; max= 8.2660E-15 0.0000 0.0000 0.0000 1 6.31909E-15 kpt; spin; max resid(k); each band: 2.21E-16 1.26E-16 3.18E-16 1.26E-15 9.70E-16 6.32E-15 1.57E-15 1.61E-15 -1.00E-01-1.00E-01 0.2500 0.0000 0.0000 1 4.11859E-15 kpt; spin; max resid(k); each band: 2.67E-17 7.82E-16 7.88E-16 1.69E-15 4.12E-15 6.68E-16 1.64E-15 1.14E-15 -1.00E-01-1.00E-01 0.5000 0.0000 0.0000 1 4.08657E-15 kpt; spin; max resid(k); each band: 1.57E-15 1.95E-16 4.09E-15 1.51E-15 5.65E-16 1.76E-15 1.37E-15 3.60E-15 -1.00E-01-1.00E-01 -0.2500 0.0000 0.0000 1 4.40638E-15 kpt; spin; max resid(k); each band: 1.72E-16 1.12E-15 1.08E-15 1.50E-15 4.41E-15 3.12E-15 1.68E-15 1.13E-15 -1.00E-01-1.00E-01 0.0000 0.2500 0.0000 1 4.22491E-15 kpt; spin; max resid(k); each band: 1.51E-16 9.30E-16 1.32E-15 4.22E-15 1.16E-15 2.53E-15 8.61E-16 2.22E-15 -1.00E-01-1.00E-01 0.2500 0.2500 0.0000 1 2.92952E-15 kpt; spin; max resid(k); each band: 4.01E-17 4.78E-16 2.00E-15 1.15E-15 1.41E-15 1.04E-15 2.41E-15 2.93E-15 -1.00E-01-1.00E-01 0.5000 0.2500 0.0000 1 2.68980E-15 kpt; spin; max resid(k); each band: 3.81E-17 4.69E-16 1.39E-15 1.33E-15 1.55E-15 1.00E-15 2.54E-15 2.69E-15 -1.00E-01-1.00E-01 -0.2500 0.2500 0.0000 1 3.85899E-15 kpt; spin; max resid(k); each band: 1.54E-16 9.96E-16 1.58E-15 3.86E-15 1.03E-15 2.54E-15 7.94E-16 2.16E-15 -1.00E-01-1.00E-01 0.0000 0.5000 0.0000 1 3.64209E-15 kpt; spin; max resid(k); each band: 2.10E-17 6.90E-16 2.00E-15 4.09E-16 2.62E-15 1.19E-15 7.02E-16 3.64E-15 -1.00E-01-1.00E-01 0.2500 0.5000 0.0000 1 6.55287E-15 kpt; spin; max resid(k); each band: 3.72E-17 2.47E-15 2.37E-15 5.72E-16 1.75E-15 9.27E-16 4.53E-15 6.55E-15 -1.00E-01-1.00E-01 0.5000 0.5000 0.0000 1 2.88199E-15 kpt; spin; max resid(k); each band: 1.70E-16 7.94E-16 2.11E-15 4.06E-16 2.58E-15 1.22E-15 4.72E-16 2.88E-15 -1.00E-01-1.00E-01 -0.2500 0.5000 0.0000 1 6.76499E-15 kpt; spin; max resid(k); each band: 3.88E-17 2.57E-15 2.39E-15 5.43E-16 1.67E-15 9.27E-16 4.49E-15 6.76E-15 -1.00E-01-1.00E-01 0.0000 -0.2500 0.0000 1 3.82956E-15 kpt; spin; max resid(k); each band: 1.26E-16 1.09E-15 1.50E-15 3.83E-15 1.16E-15 2.45E-15 8.67E-16 1.88E-15 -1.00E-01-1.00E-01 0.2500 -0.2500 0.0000 1 4.17964E-15 kpt; spin; max resid(k); each band: 1.83E-17 9.94E-16 1.54E-15 4.18E-15 1.06E-15 2.57E-15 8.10E-16 2.33E-15 -1.00E-01-1.00E-01 0.5000 -0.2500 0.0000 1 2.97147E-15 kpt; spin; max resid(k); each band: 3.88E-17 4.96E-16 1.71E-15 1.08E-15 1.33E-15 1.04E-15 2.41E-15 2.97E-15 -1.00E-01-1.00E-01 -0.2500 -0.2500 0.0000 1 2.66016E-15 kpt; spin; max resid(k); each band: 4.05E-17 4.77E-16 1.44E-15 1.34E-15 1.62E-15 9.67E-16 2.37E-15 2.66E-15 -1.00E-01-1.00E-01 0.0000 0.0000 0.2500 1 3.90663E-15 kpt; spin; max resid(k); each band: 8.86E-17 1.61E-16 1.09E-15 3.91E-15 7.44E-16 1.04E-15 1.95E-15 2.20E-15 -1.00E-01-1.00E-01 0.2500 0.0000 0.2500 1 7.95091E-15 kpt; spin; max resid(k); each band: 3.77E-17 4.28E-16 1.28E-15 2.00E-15 2.42E-15 5.30E-16 1.83E-15 7.95E-15 -1.00E-01-1.00E-01 0.5000 0.0000 0.2500 1 2.92192E-15 kpt; spin; max resid(k); each band: 4.91E-16 2.67E-16 1.06E-15 1.08E-15 2.07E-16 2.92E-15 2.13E-15 1.64E-15 -1.00E-01-1.00E-01 -0.2500 0.0000 0.2500 1 5.13176E-15 kpt; spin; max resid(k); each band: 1.35E-16 6.00E-16 6.32E-16 1.50E-15 2.49E-15 5.97E-16 1.36E-15 5.13E-15 -1.00E-01-1.00E-01 0.0000 0.2500 0.2500 1 3.65338E-15 kpt; spin; max resid(k); each band: 1.62E-16 1.53E-16 1.37E-15 8.80E-16 3.65E-15 5.62E-16 1.49E-15 5.52E-16 -1.00E-01-1.00E-01 0.2500 0.2500 0.2500 1 3.15306E-15 kpt; spin; max resid(k); each band: 7.93E-17 7.06E-16 6.19E-16 1.55E-15 2.76E-15 9.80E-16 3.15E-15 3.07E-15 -1.00E-01-1.00E-01 0.5000 0.2500 0.2500 1 4.41481E-15 kpt; spin; max resid(k); each band: 1.04E-16 8.70E-16 2.03E-15 1.21E-15 2.62E-15 4.41E-15 8.60E-16 4.16E-15 -1.00E-01-1.00E-01 -0.2500 0.2500 0.2500 1 3.30941E-15 kpt; spin; max resid(k); each band: 1.35E-16 3.78E-17 6.20E-16 8.04E-16 3.31E-15 8.24E-16 1.47E-15 4.85E-16 -1.00E-01-1.00E-01 0.0000 0.5000 0.2500 1 2.22463E-15 kpt; spin; max resid(k); each band: 2.72E-16 1.98E-17 2.22E-15 6.63E-16 1.39E-15 2.75E-16 8.61E-16 1.57E-15 -1.00E-01-1.00E-01 0.2500 0.5000 0.2500 1 2.96121E-15 kpt; spin; max resid(k); each band: 1.34E-17 2.82E-16 1.89E-15 2.96E-15 2.93E-15 2.46E-15 9.08E-16 1.40E-15 -1.00E-01-1.00E-01 0.5000 0.5000 0.2500 1 2.33460E-15 kpt; spin; max resid(k); each band: 2.69E-17 1.72E-16 2.33E-15 1.38E-15 1.40E-15 3.00E-16 8.47E-16 1.68E-15 -1.00E-01-1.00E-01 -0.2500 0.5000 0.2500 1 3.07826E-15 kpt; spin; max resid(k); each band: 1.78E-17 3.18E-16 1.89E-15 2.87E-15 3.08E-15 2.49E-15 9.11E-16 1.39E-15 -1.00E-01-1.00E-01 0.0000 -0.2500 0.2500 1 3.15366E-15 kpt; spin; max resid(k); each band: 1.09E-16 3.94E-17 5.52E-16 8.01E-16 3.15E-15 8.73E-16 1.43E-15 5.58E-16 -1.00E-01-1.00E-01 0.2500 -0.2500 0.2500 1 3.55959E-15 kpt; spin; max resid(k); each band: 1.25E-16 1.78E-16 2.63E-16 8.73E-16 3.56E-15 5.75E-16 1.50E-15 5.70E-16 -1.00E-01-1.00E-01 0.5000 -0.2500 0.2500 1 3.13073E-15 kpt; spin; max resid(k); each band: 7.08E-17 7.00E-16 5.95E-16 1.19E-15 2.71E-15 1.08E-15 3.13E-15 2.84E-15 -1.00E-01-1.00E-01 -0.2500 -0.2500 0.2500 1 4.38080E-15 kpt; spin; max resid(k); each band: 7.59E-17 8.69E-16 1.90E-15 1.43E-15 2.55E-15 4.38E-15 8.61E-16 3.60E-15 -1.00E-01-1.00E-01 0.0000 0.0000 0.5000 1 4.42183E-15 kpt; spin; max resid(k); each band: 1.44E-16 5.31E-17 2.74E-15 2.58E-15 2.12E-15 2.34E-15 2.16E-15 4.42E-15 -1.00E-01-1.00E-01 0.2500 0.0000 0.5000 1 2.94159E-15 kpt; spin; max resid(k); each band: 2.35E-17 2.42E-16 1.73E-15 2.94E-15 2.73E-15 2.83E-15 6.99E-16 7.29E-16 -1.00E-01-1.00E-01 0.5000 0.0000 0.5000 1 1.21509E-15 kpt; spin; max resid(k); each band: 8.15E-16 2.05E-16 1.11E-15 1.22E-15 9.51E-16 6.59E-16 8.98E-16 6.33E-16 -1.00E-01-1.00E-01 -0.2500 0.0000 0.5000 1 3.82594E-15 kpt; spin; max resid(k); each band: 7.33E-17 2.50E-16 3.06E-15 1.03E-15 2.71E-15 2.47E-15 2.15E-16 3.83E-15 -1.00E-01-1.00E-01 0.0000 0.2500 0.5000 1 2.97187E-15 kpt; spin; max resid(k); each band: 1.43E-16 1.51E-16 9.32E-16 2.97E-15 9.13E-16 6.16E-16 1.42E-15 5.55E-16 -1.00E-01-1.00E-01 0.2500 0.2500 0.5000 1 7.96894E-15 kpt; spin; max resid(k); each band: 1.06E-15 8.70E-16 9.26E-16 1.20E-15 2.34E-15 6.77E-16 7.97E-15 5.77E-15 -1.00E-01-1.00E-01 0.5000 0.2500 0.5000 1 7.92889E-15 kpt; spin; max resid(k); each band: 1.50E-15 9.18E-16 8.93E-16 1.14E-15 2.02E-15 6.89E-16 7.93E-15 5.34E-15 -1.00E-01-1.00E-01 -0.2500 0.2500 0.5000 1 3.08553E-15 kpt; spin; max resid(k); each band: 2.06E-17 1.12E-16 2.57E-15 9.21E-16 3.09E-15 7.04E-16 5.70E-16 1.38E-15 -1.00E-01-1.00E-01 0.0000 0.5000 0.5000 1 1.53181E-15 kpt; spin; max resid(k); each band: 9.41E-16 4.47E-17 1.10E-15 4.98E-16 5.91E-16 3.93E-16 1.53E-15 6.39E-16 -1.00E-01-1.00E-01 0.2500 0.5000 0.5000 1 4.18648E-15 kpt; spin; max resid(k); each band: 1.97E-16 2.23E-16 2.13E-15 1.60E-15 4.19E-15 1.86E-15 2.32E-15 1.47E-15 -1.00E-01-1.00E-01 0.5000 0.5000 0.5000 1 1.55126E-15 kpt; spin; max resid(k); each band: 8.82E-16 4.60E-17 1.08E-15 5.22E-16 6.25E-16 4.62E-16 1.55E-15 4.92E-16 -1.00E-01-1.00E-01 -0.2500 0.5000 0.5000 1 3.97583E-15 kpt; spin; max resid(k); each band: 2.16E-16 1.57E-16 1.68E-15 1.75E-15 2.18E-15 3.98E-15 1.49E-15 2.20E-15 -1.00E-01-1.00E-01 0.0000 -0.2500 0.5000 1 3.12452E-15 kpt; spin; max resid(k); each band: 1.83E-16 1.08E-16 2.45E-15 9.18E-16 3.12E-15 7.16E-16 5.80E-16 1.37E-15 -1.00E-01-1.00E-01 0.2500 -0.2500 0.5000 1 2.85917E-15 kpt; spin; max resid(k); each band: 1.44E-16 1.73E-16 9.27E-16 2.86E-15 9.19E-16 2.70E-15 1.44E-15 5.25E-16 -1.00E-01-1.00E-01 0.5000 -0.2500 0.5000 1 8.26603E-15 kpt; spin; max resid(k); each band: 2.99E-16 6.24E-16 1.37E-15 7.29E-16 7.07E-16 2.37E-15 8.27E-15 2.06E-15 -1.00E-01-1.00E-01 -0.2500 -0.2500 0.5000 1 5.63273E-15 kpt; spin; max resid(k); each band: 3.16E-16 8.30E-16 1.35E-15 6.68E-16 5.97E-16 1.98E-15 1.39E-15 5.63E-15 -1.00E-01-1.00E-01 0.0000 0.0000 -0.2500 1 5.17065E-15 kpt; spin; max resid(k); each band: 1.54E-16 9.90E-17 5.17E-15 4.74E-16 1.05E-15 8.34E-16 1.10E-15 1.24E-15 -1.00E-01-1.00E-01 0.2500 0.0000 -0.2500 1 3.44980E-15 kpt; spin; max resid(k); each band: 6.93E-17 2.81E-16 1.43E-15 2.55E-15 2.84E-15 5.40E-16 1.11E-15 3.45E-15 -1.00E-01-1.00E-01 outwf : prtvol=0 or 1, do not print more k-points. Thirteen components of 2nd-order total energy (hartree) are 1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions kin0= 1.30280339E+01 eigvalue= 1.25701866E+00 local= -7.97031884E-01 4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs loc psp = -5.24359502E+01 Hartree= 1.50310161E+01 xc= -2.81389368E+00 note that "loc psp" includes a xc core correction that could be resolved 7,8,9: eventually, occupation + non-local contributions edocc= 3.81380308E+00 enl0= 1.21356928E-01 enl1= -6.84465363E+00 1-9 gives the relaxation energy (to be shifted if some occ is /=2.0) erelax= -2.96403007E+01 10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald fr.local= 1.24380029E+01 fr.nonlo= 2.61816135E+00 Ewald= 2.63000905E+01 13,14 Frozen wf xc core corrections (1) and (2) frxc 1 = -2.08392622E+00 frxc 2 = 9.07254158E-01 Resulting in : 2DEtotal= 0.1053928200E+02 Ha. Also 2DEtotal= 0.286788448062E+03 eV (2DErelax= -2.9640300723E+01 Ha. 2DEnonrelax= 4.0179582722E+01 Ha) ( non-var. 2DEtotal : 1.0539280817E+01 Ha) -------------------------------------------------------------------------------- Perturbation wavevector (in red.coord.) 0.500000 0.000000 0.500000 Perturbation : displacement of atom 2 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. -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t90o_DS1_WFK - newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 4 88 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 5 88 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 6 89 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 7 89 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 8 88 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 9 86 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 10 89 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 11 86 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 12 89 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 13 88 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 14 88 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 15 89 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 16 89 - newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 17 98 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 18 95 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 19 82 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 20 95 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 21 95 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 22 91 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 23 91 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 24 95 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 25 82 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 26 91 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 27 82 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 28 91 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 29 95 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 30 95 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 31 91 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 32 91 - newkpt: read input wf with ikpt,npw= 9 52, make ikpt,npw= 33 104 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 34 94 - newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 35 84 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 36 94 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 37 94 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 38 90 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 39 90 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 40 94 - newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 41 84 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 42 90 - newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 43 84 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 44 90 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 45 94 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 46 94 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 47 90 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 48 90 - newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 49 98 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 50 95 - newkpt : prtvol=0 or 1, do not print more k-points. -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t90o_DS1_WFK - newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 1 84 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 2 94 - newkpt: read input wf with ikpt,npw= 9 52, make ikpt,npw= 3 104 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 4 94 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 5 90 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 6 94 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 7 94 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 8 90 - newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 9 84 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 10 90 - newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 11 84 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 12 90 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 13 90 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 14 90 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 15 94 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 16 94 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 17 82 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 18 95 - newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 19 98 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 20 95 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 21 91 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 22 95 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 23 95 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 24 91 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 25 82 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 26 91 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 27 82 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 28 91 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 29 91 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 30 91 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 31 95 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 32 95 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 33 86 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 34 88 - newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 35 97 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 36 88 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 37 89 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 38 88 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 39 88 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 40 89 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 41 86 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 42 89 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 43 86 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 44 89 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 45 89 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 46 89 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 47 88 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 48 88 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 49 82 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 50 95 - newkpt : prtvol=0 or 1, do not print more k-points. dfpt_looppert : total number of electrons, from k and k+q fully or partially occupied states are 8.000000E+00 and 8.000000E+00. Initialisation of the first-order wave-functions : ireadwf= 0 P newkpt: treating 10 bands with npw= 84 for ikpt= 1 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 2 by node 0 P newkpt: treating 10 bands with npw= 104 for ikpt= 3 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 4 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 5 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 6 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 7 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 8 by node 0 P newkpt: treating 10 bands with npw= 84 for ikpt= 9 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 10 by node 0 P newkpt: treating 10 bands with npw= 84 for ikpt= 11 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 12 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 13 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 14 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 15 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 16 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 17 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 18 by node 0 P newkpt: treating 10 bands with npw= 98 for ikpt= 19 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 20 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 21 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 22 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 23 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 24 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 25 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 26 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 27 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 28 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 29 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 30 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 31 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 32 by node 0 P newkpt: treating 10 bands with npw= 86 for ikpt= 33 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 34 by node 0 P newkpt: treating 10 bands with npw= 97 for ikpt= 35 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 36 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 37 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 38 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 39 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 40 by node 0 P newkpt: treating 10 bands with npw= 86 for ikpt= 41 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 42 by node 0 P newkpt: treating 10 bands with npw= 86 for ikpt= 43 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 44 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 45 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 46 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 47 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 48 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 49 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 50 by node 0 newkpt: prtvol=0 or 1, do not print more k-points. iter 2DEtotal(Ha) deltaE(Ha) residm vres2 -ETOT 1 3.9289456823712 -1.544E+01 6.772E-02 3.053E+01 ETOT 2 3.5107607061366 -4.182E-01 2.630E-04 2.396E-01 ETOT 3 3.5087446255297 -2.016E-03 1.557E-06 1.975E-03 ETOT 4 3.5087265552960 -1.807E-05 3.839E-08 1.531E-05 ETOT 5 3.5087265387494 -1.655E-08 1.424E-10 1.533E-05 ETOT 6 3.5087264428941 -9.586E-08 6.370E-12 1.041E-07 ETOT 7 3.5087264422430 -6.511E-10 5.627E-14 1.671E-11 At SCF step 7 vres2 = 1.67E-11 < tolvrs= 1.00E-08 =>converged. ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= -2.0000E-02; max= 5.6273E-14 0.0000 0.0000 0.0000 1 2.34130E-14 kpt; spin; max resid(k); each band: 7.67E-15 8.56E-15 5.66E-15 2.34E-14 2.27E-14 8.97E-15 2.29E-14 8.99E-15 -1.00E-01-1.00E-01 0.2500 0.0000 0.0000 1 4.26238E-14 kpt; spin; max resid(k); each band: 6.89E-15 4.02E-15 4.51E-15 3.52E-14 3.96E-14 7.56E-15 2.15E-14 4.26E-14 -1.00E-01-1.00E-01 0.5000 0.0000 0.0000 1 3.08766E-14 kpt; spin; max resid(k); each band: 2.15E-15 4.15E-15 2.27E-14 3.09E-14 6.92E-15 3.82E-15 2.02E-14 2.49E-14 -1.00E-01-1.00E-01 -0.2500 0.0000 0.0000 1 4.33886E-14 kpt; spin; max resid(k); each band: 6.60E-15 3.92E-15 4.64E-15 1.52E-14 4.34E-14 8.24E-15 2.34E-14 4.27E-14 -1.00E-01-1.00E-01 0.0000 0.2500 0.0000 1 2.16355E-14 kpt; spin; max resid(k); each band: 4.45E-15 1.45E-14 9.95E-15 1.36E-14 1.84E-14 1.87E-14 1.64E-14 2.16E-14 -1.00E-01-1.00E-01 0.2500 0.2500 0.0000 1 2.66451E-14 kpt; spin; max resid(k); each band: 1.36E-14 3.47E-15 8.00E-15 1.03E-14 7.48E-15 8.42E-15 1.89E-14 2.66E-14 -1.00E-01-1.00E-01 0.5000 0.2500 0.0000 1 1.92988E-14 kpt; spin; max resid(k); each band: 1.30E-14 3.16E-15 2.95E-15 1.13E-14 1.10E-14 1.05E-14 1.48E-14 1.93E-14 -1.00E-01-1.00E-01 -0.2500 0.2500 0.0000 1 2.15844E-14 kpt; spin; max resid(k); each band: 5.02E-15 1.41E-14 6.13E-15 1.45E-14 2.16E-14 2.14E-14 1.24E-14 1.22E-14 -1.00E-01-1.00E-01 0.0000 0.5000 0.0000 1 2.21468E-14 kpt; spin; max resid(k); each band: 7.46E-15 6.54E-15 1.70E-14 2.21E-14 1.43E-14 1.04E-14 8.91E-15 2.08E-14 -1.00E-01-1.00E-01 0.2500 0.5000 0.0000 1 1.96385E-14 kpt; spin; max resid(k); each band: 6.81E-15 9.45E-15 7.27E-15 4.96E-15 1.36E-14 1.96E-14 6.47E-15 1.74E-14 -1.00E-01-1.00E-01 0.5000 0.5000 0.0000 1 3.67593E-14 kpt; spin; max resid(k); each band: 9.12E-15 6.02E-15 2.13E-14 1.96E-14 1.38E-14 9.44E-15 7.75E-15 3.68E-14 -1.00E-01-1.00E-01 -0.2500 0.5000 0.0000 1 3.26136E-14 kpt; spin; max resid(k); each band: 8.52E-15 7.67E-15 9.87E-15 1.01E-14 1.24E-14 2.74E-15 3.26E-14 1.25E-14 -1.00E-01-1.00E-01 0.0000 -0.2500 0.0000 1 2.42315E-14 kpt; spin; max resid(k); each band: 1.83E-15 1.09E-14 5.57E-15 2.42E-14 1.01E-14 1.66E-14 1.75E-14 2.08E-14 -1.00E-01-1.00E-01 0.2500 -0.2500 0.0000 1 2.42790E-14 kpt; spin; max resid(k); each band: 2.72E-15 9.81E-15 7.62E-15 2.43E-14 1.30E-14 1.74E-14 1.61E-14 1.96E-14 -1.00E-01-1.00E-01 0.5000 -0.2500 0.0000 1 2.43252E-14 kpt; spin; max resid(k); each band: 8.97E-15 3.68E-15 9.78E-15 1.70E-14 7.36E-15 5.50E-15 2.43E-14 2.08E-14 -1.00E-01-1.00E-01 -0.2500 -0.2500 0.0000 1 2.97162E-14 kpt; spin; max resid(k); each band: 8.63E-15 4.31E-15 9.09E-15 1.65E-14 1.02E-14 4.28E-15 2.97E-14 1.89E-14 -1.00E-01-1.00E-01 0.0000 0.0000 0.2500 1 2.69377E-14 kpt; spin; max resid(k); each band: 3.17E-15 2.78E-15 2.69E-14 8.36E-15 2.01E-14 1.71E-14 5.66E-15 5.32E-15 -1.00E-01-1.00E-01 0.2500 0.0000 0.2500 1 3.38731E-14 kpt; spin; max resid(k); each band: 1.41E-14 3.01E-15 1.50E-14 3.39E-14 3.08E-14 1.36E-14 3.25E-14 1.28E-14 -1.00E-01-1.00E-01 0.5000 0.0000 0.2500 1 5.42127E-14 kpt; spin; max resid(k); each band: 1.28E-14 3.36E-14 2.57E-14 1.85E-14 5.18E-15 6.11E-15 3.13E-14 5.42E-14 -1.00E-01-1.00E-01 -0.2500 0.0000 0.2500 1 3.58438E-14 kpt; spin; max resid(k); each band: 1.39E-14 2.94E-15 1.45E-14 3.48E-14 2.98E-14 1.31E-14 3.58E-14 1.23E-14 -1.00E-01-1.00E-01 0.0000 0.2500 0.2500 1 2.43839E-14 kpt; spin; max resid(k); each band: 8.54E-15 9.52E-15 1.66E-14 2.44E-14 4.93E-15 1.22E-14 1.52E-14 1.65E-14 -1.00E-01-1.00E-01 0.2500 0.2500 0.2500 1 3.91601E-14 kpt; spin; max resid(k); each band: 2.16E-15 1.55E-14 1.30E-14 1.35E-14 1.27E-14 3.92E-14 8.12E-15 3.32E-14 -1.00E-01-1.00E-01 0.5000 0.2500 0.2500 1 4.65975E-14 kpt; spin; max resid(k); each band: 1.73E-14 1.51E-14 9.23E-15 1.30E-14 9.72E-15 4.66E-14 9.45E-15 3.60E-14 -1.00E-01-1.00E-01 -0.2500 0.2500 0.2500 1 1.62656E-14 kpt; spin; max resid(k); each band: 7.77E-15 9.23E-15 1.63E-14 6.61E-15 7.00E-15 1.13E-14 1.31E-14 1.51E-14 -1.00E-01-1.00E-01 0.0000 0.5000 0.2500 1 2.14724E-14 kpt; spin; max resid(k); each band: 6.06E-15 6.08E-15 8.29E-15 8.83E-15 2.15E-14 6.94E-15 7.06E-15 9.82E-15 -1.00E-01-1.00E-01 0.2500 0.5000 0.2500 1 2.43788E-14 kpt; spin; max resid(k); each band: 7.26E-15 8.34E-15 9.12E-15 2.44E-14 7.68E-15 1.87E-14 1.07E-14 1.75E-14 -1.00E-01-1.00E-01 0.5000 0.5000 0.2500 1 2.04744E-14 kpt; spin; max resid(k); each band: 5.49E-15 6.91E-15 8.81E-15 8.34E-15 2.05E-14 8.46E-15 5.49E-15 9.99E-15 -1.00E-01-1.00E-01 -0.2500 0.5000 0.2500 1 2.85679E-14 kpt; spin; max resid(k); each band: 8.30E-15 8.63E-15 1.11E-14 8.44E-15 1.94E-14 2.68E-14 2.86E-14 1.34E-14 -1.00E-01-1.00E-01 0.0000 -0.2500 0.2500 1 1.23583E-14 kpt; spin; max resid(k); each band: 6.29E-15 9.20E-15 1.16E-14 6.37E-15 4.13E-15 7.17E-15 1.23E-14 1.24E-14 -1.00E-01-1.00E-01 0.2500 -0.2500 0.2500 1 1.24251E-14 kpt; spin; max resid(k); each band: 4.62E-15 9.12E-15 1.24E-14 6.28E-15 5.79E-15 7.79E-15 1.13E-14 1.24E-14 -1.00E-01-1.00E-01 0.5000 -0.2500 0.2500 1 3.38321E-14 kpt; spin; max resid(k); each band: 1.33E-14 2.45E-14 1.09E-14 9.94E-15 2.26E-14 2.48E-14 3.38E-14 2.58E-14 -1.00E-01-1.00E-01 -0.2500 -0.2500 0.2500 1 2.77367E-14 kpt; spin; max resid(k); each band: 1.03E-14 3.87E-15 9.98E-15 1.08E-14 2.60E-14 2.09E-14 2.77E-14 2.45E-14 -1.00E-01-1.00E-01 0.0000 0.0000 0.5000 1 2.84836E-14 kpt; spin; max resid(k); each band: 2.73E-15 1.12E-14 2.85E-14 2.24E-14 1.68E-14 6.45E-15 8.18E-15 9.67E-15 -1.00E-01-1.00E-01 0.2500 0.0000 0.5000 1 3.32101E-14 kpt; spin; max resid(k); each band: 1.34E-15 2.15E-15 3.01E-14 5.97E-15 3.32E-14 1.45E-14 1.42E-14 2.10E-14 -1.00E-01-1.00E-01 0.5000 0.0000 0.5000 1 1.87075E-14 kpt; spin; max resid(k); each band: 1.71E-15 3.50E-15 1.87E-14 1.14E-14 8.42E-15 1.59E-14 1.56E-14 9.91E-15 -1.00E-01-1.00E-01 -0.2500 0.0000 0.5000 1 3.28680E-14 kpt; spin; max resid(k); each band: 1.24E-14 9.63E-15 8.34E-15 3.29E-14 1.45E-14 3.27E-14 1.55E-14 2.33E-14 -1.00E-01-1.00E-01 0.0000 0.2500 0.5000 1 1.94899E-14 kpt; spin; max resid(k); each band: 1.69E-14 7.57E-15 1.84E-14 5.11E-15 1.12E-14 5.22E-15 5.63E-15 1.95E-14 -1.00E-01-1.00E-01 0.2500 0.2500 0.5000 1 4.06421E-14 kpt; spin; max resid(k); each band: 2.54E-15 5.29E-15 1.11E-14 5.32E-15 2.08E-14 1.38E-14 4.06E-14 2.39E-14 -1.00E-01-1.00E-01 0.5000 0.2500 0.5000 1 4.38808E-14 kpt; spin; max resid(k); each band: 2.78E-15 5.81E-15 9.91E-15 5.58E-15 3.20E-14 1.42E-14 4.39E-14 1.36E-14 -1.00E-01-1.00E-01 -0.2500 0.2500 0.5000 1 1.84342E-14 kpt; spin; max resid(k); each band: 7.91E-15 1.84E-14 6.68E-15 1.50E-14 7.36E-15 9.75E-15 1.71E-14 5.94E-15 -1.00E-01-1.00E-01 0.0000 0.5000 0.5000 1 1.99116E-14 kpt; spin; max resid(k); each band: 1.78E-15 7.87E-15 1.85E-15 9.33E-15 1.99E-14 7.99E-15 1.21E-14 1.89E-14 -1.00E-01-1.00E-01 0.2500 0.5000 0.5000 1 4.03521E-14 kpt; spin; max resid(k); each band: 1.78E-15 7.45E-15 2.05E-14 7.88E-15 1.39E-14 4.04E-14 5.24E-15 3.08E-14 -1.00E-01-1.00E-01 0.5000 0.5000 0.5000 1 1.62222E-14 kpt; spin; max resid(k); each band: 1.58E-15 8.14E-15 1.32E-15 8.18E-15 1.56E-14 1.07E-14 1.26E-14 1.62E-14 -1.00E-01-1.00E-01 -0.2500 0.5000 0.5000 1 3.51638E-14 kpt; spin; max resid(k); each band: 7.17E-15 3.30E-15 1.22E-14 6.27E-15 3.52E-14 7.35E-15 2.32E-14 5.52E-15 -1.00E-01-1.00E-01 0.0000 -0.2500 0.5000 1 2.39422E-14 kpt; spin; max resid(k); each band: 8.25E-15 1.55E-14 5.89E-15 2.39E-14 7.42E-15 1.36E-15 1.87E-14 1.23E-14 -1.00E-01-1.00E-01 0.2500 -0.2500 0.5000 1 3.19816E-14 kpt; spin; max resid(k); each band: 1.67E-14 5.22E-15 2.13E-14 6.39E-15 3.20E-14 7.14E-15 1.40E-14 1.77E-14 -1.00E-01-1.00E-01 0.5000 -0.2500 0.5000 1 3.29431E-14 kpt; spin; max resid(k); each band: 1.04E-14 1.39E-14 1.12E-14 6.37E-15 1.48E-14 2.67E-14 1.17E-14 3.29E-14 -1.00E-01-1.00E-01 -0.2500 -0.2500 0.5000 1 5.62725E-14 kpt; spin; max resid(k); each band: 8.88E-15 1.34E-14 1.21E-14 7.01E-15 1.39E-14 2.43E-14 5.63E-14 3.03E-14 -1.00E-01-1.00E-01 0.0000 0.0000 -0.2500 1 2.70719E-14 kpt; spin; max resid(k); each band: 3.53E-15 2.44E-15 2.71E-14 8.34E-15 2.00E-14 1.74E-14 5.69E-15 5.30E-15 -1.00E-01-1.00E-01 0.2500 0.0000 -0.2500 1 3.41695E-14 kpt; spin; max resid(k); each band: 1.46E-14 3.00E-15 1.50E-14 3.42E-14 3.06E-14 1.37E-14 3.24E-14 1.25E-14 -1.00E-01-1.00E-01 outwf : prtvol=0 or 1, do not print more k-points. Thirteen components of 2nd-order total energy (hartree) are 1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions kin0= 1.09983699E+01 eigvalue= 1.07471718E+00 local= -4.67191375E-01 4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs loc psp = -2.50002274E+01 Hartree= 2.44916445E+00 xc= -1.40416234E+00 note that "loc psp" includes a xc core correction that could be resolved 7,8,9: eventually, occupation + non-local contributions edocc= 3.09245137E+00 enl0= 1.12067035E-01 enl1= -6.71060552E+00 1-9 gives the relaxation energy (to be shifted if some occ is /=2.0) erelax= -1.58554166E+01 10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald fr.local= 1.24380029E+01 fr.nonlo= 2.61816135E+00 Ewald= 5.41135294E+00 13,14 Frozen wf xc core corrections (1) and (2) frxc 1 = -2.01062827E+00 frxc 2 = 9.07254158E-01 Resulting in : 2DEtotal= 0.3508726442E+01 Ha. Also 2DEtotal= 0.954773020796E+02 eV (2DErelax= -1.5855416650E+01 Ha. 2DEnonrelax= 1.9364143092E+01 Ha) ( non-var. 2DEtotal : 3.5087266418E+00 Ha) -------------------------------------------------------------------------------- Perturbation wavevector (in red.coord.) 0.500000 0.000000 0.500000 Perturbation : displacement of atom 2 along direction 3 Found 2 symmetries that leave the perturbation invariant. symkpt : the number of k-points, thanks to the symmetries, is reduced to 40 . -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t90o_DS1_WFK - newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 4 88 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 5 88 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 6 89 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 7 89 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 8 88 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 9 86 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 10 89 - newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 11 98 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 12 95 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 13 82 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 14 95 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 15 95 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 16 91 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 17 91 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 18 95 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 19 82 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 20 91 - newkpt: read input wf with ikpt,npw= 9 52, make ikpt,npw= 21 104 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 22 94 - newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 23 84 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 24 94 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 25 94 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 26 90 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 27 90 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 28 94 - newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 29 84 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 30 90 - newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 31 98 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 32 95 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 33 82 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 34 95 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 35 95 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 36 91 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 37 91 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 38 95 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 39 82 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 40 91 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t90o_DS1_WFK - newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 1 84 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 2 94 - newkpt: read input wf with ikpt,npw= 9 52, make ikpt,npw= 3 104 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 4 94 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 5 90 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 6 94 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 7 94 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 8 90 - newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 9 84 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 10 90 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 11 82 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 12 95 - newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 13 98 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 14 95 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 15 91 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 16 95 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 17 95 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 18 91 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 19 82 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 20 91 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 21 86 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 22 88 - newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 23 97 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 24 88 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 25 89 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 26 88 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 27 88 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 28 89 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 29 86 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 30 89 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 31 82 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 32 95 - newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 33 98 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 34 95 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 35 91 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 36 95 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 37 95 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 38 91 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 39 82 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 40 91 dfpt_looppert : total number of electrons, from k and k+q fully or partially occupied states are 8.000000E+00 and 8.000000E+00. Initialisation of the first-order wave-functions : ireadwf= 0 P newkpt: treating 10 bands with npw= 84 for ikpt= 1 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 2 by node 0 P newkpt: treating 10 bands with npw= 104 for ikpt= 3 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 4 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 5 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 6 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 7 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 8 by node 0 P newkpt: treating 10 bands with npw= 84 for ikpt= 9 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 10 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 11 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 12 by node 0 P newkpt: treating 10 bands with npw= 98 for ikpt= 13 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 14 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 15 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 16 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 17 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 18 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 19 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 20 by node 0 P newkpt: treating 10 bands with npw= 86 for ikpt= 21 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 22 by node 0 P newkpt: treating 10 bands with npw= 97 for ikpt= 23 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 24 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 25 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 26 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 27 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 28 by node 0 P newkpt: treating 10 bands with npw= 86 for ikpt= 29 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 30 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 31 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 32 by node 0 P newkpt: treating 10 bands with npw= 98 for ikpt= 33 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 34 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 35 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 36 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 37 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 38 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 39 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 40 by node 0 iter 2DEtotal(Ha) deltaE(Ha) residm vres2 -ETOT 1 115.99602983559 4.447E+01 2.032E-01 1.716E+04 ETOT 2 91.813238697025 -2.418E+01 2.719E-02 1.121E+04 ETOT 3 27.211176928423 -6.460E+01 5.172E-03 8.261E+02 ETOT 4 22.053735562877 -5.157E+00 3.883E-04 2.579E-01 ETOT 5 22.052228566713 -1.507E-03 2.910E-07 1.228E-03 ETOT 6 22.052222822014 -5.745E-06 1.733E-09 7.704E-05 ETOT 7 22.052222406140 -4.159E-07 9.534E-11 2.926E-07 ETOT 8 22.052222405416 -7.240E-10 5.610E-13 1.420E-07 ETOT 9 22.052222404526 -8.895E-10 7.858E-14 3.365E-10 At SCF step 9 vres2 = 3.37E-10 < tolvrs= 1.00E-08 =>converged. ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= -2.0000E-02; max= 7.8578E-14 0.0000 0.0000 0.0000 1 4.59286E-14 kpt; spin; max resid(k); each band: 1.63E-16 1.11E-16 2.71E-15 9.92E-15 8.51E-15 4.59E-14 1.31E-14 1.19E-14 -1.00E-01-1.00E-01 0.2500 0.0000 0.0000 1 2.96669E-14 kpt; spin; max resid(k); each band: 2.02E-16 8.00E-15 8.02E-15 1.23E-14 2.97E-14 4.59E-15 3.47E-15 1.42E-14 -1.00E-01-1.00E-01 0.5000 0.0000 0.0000 1 3.83897E-14 kpt; spin; max resid(k); each band: 1.86E-15 1.75E-15 2.99E-14 1.19E-14 5.02E-15 1.39E-14 4.95E-15 3.84E-14 -1.00E-01-1.00E-01 -0.2500 0.0000 0.0000 1 2.96278E-14 kpt; spin; max resid(k); each band: 2.02E-16 8.03E-15 8.05E-15 1.23E-14 2.96E-14 4.58E-15 3.66E-15 9.36E-15 -1.00E-01-1.00E-01 0.0000 0.2500 0.0000 1 2.94478E-14 kpt; spin; max resid(k); each band: 1.41E-16 8.84E-15 1.21E-14 2.94E-14 7.54E-15 1.67E-14 5.95E-15 1.87E-14 -1.00E-01-1.00E-01 0.2500 0.2500 0.0000 1 2.03101E-14 kpt; spin; max resid(k); each band: 3.36E-16 3.69E-15 1.36E-14 1.07E-14 1.38E-14 7.85E-15 1.84E-14 2.03E-14 -1.00E-01-1.00E-01 0.5000 0.2500 0.0000 1 2.02794E-14 kpt; spin; max resid(k); each band: 3.37E-16 3.68E-15 1.36E-14 1.07E-14 1.38E-14 7.84E-15 1.84E-14 2.03E-14 -1.00E-01-1.00E-01 -0.2500 0.2500 0.0000 1 2.93690E-14 kpt; spin; max resid(k); each band: 1.41E-16 8.86E-15 1.22E-14 2.94E-14 7.53E-15 1.67E-14 5.96E-15 1.87E-14 -1.00E-01-1.00E-01 0.0000 0.5000 0.0000 1 2.31842E-14 kpt; spin; max resid(k); each band: 2.29E-16 6.03E-15 1.77E-14 3.06E-15 1.99E-14 1.07E-14 3.67E-15 2.32E-14 -1.00E-01-1.00E-01 0.2500 0.5000 0.0000 1 5.56590E-14 kpt; spin; max resid(k); each band: 2.79E-16 1.93E-14 2.01E-14 4.69E-15 1.35E-14 6.61E-15 3.19E-14 5.57E-14 -1.00E-01-1.00E-01 0.0000 0.0000 0.2500 1 2.62832E-14 kpt; spin; max resid(k); each band: 1.26E-15 1.06E-16 2.63E-14 4.88E-15 6.96E-15 7.47E-15 1.62E-14 1.82E-14 -1.00E-01-1.00E-01 0.2500 0.0000 0.2500 1 4.00201E-14 kpt; spin; max resid(k); each band: 5.65E-16 1.76E-15 1.74E-14 2.04E-14 1.68E-14 3.20E-15 1.06E-14 4.00E-14 -1.00E-01-1.00E-01 0.5000 0.0000 0.2500 1 2.33384E-14 kpt; spin; max resid(k); each band: 1.13E-14 1.17E-14 7.25E-15 6.32E-15 3.40E-15 1.38E-14 1.04E-14 2.33E-14 -1.00E-01-1.00E-01 -0.2500 0.0000 0.2500 1 3.64607E-14 kpt; spin; max resid(k); each band: 3.09E-16 3.96E-15 1.07E-14 1.89E-14 2.01E-14 4.46E-15 6.66E-15 3.65E-14 -1.00E-01-1.00E-01 0.0000 0.2500 0.2500 1 1.90804E-14 kpt; spin; max resid(k); each band: 1.65E-16 1.73E-16 1.91E-14 7.31E-15 5.88E-15 5.67E-15 8.97E-15 8.53E-15 -1.00E-01-1.00E-01 0.2500 0.2500 0.2500 1 2.09218E-14 kpt; spin; max resid(k); each band: 5.15E-16 2.61E-15 4.02E-15 1.19E-14 1.89E-14 6.59E-15 7.62E-15 2.09E-14 -1.00E-01-1.00E-01 0.5000 0.2500 0.2500 1 2.44856E-14 kpt; spin; max resid(k); each band: 7.69E-16 3.81E-15 1.48E-14 1.05E-14 4.30E-15 5.34E-15 7.97E-15 2.45E-14 -1.00E-01-1.00E-01 -0.2500 0.2500 0.2500 1 1.42861E-14 kpt; spin; max resid(k); each band: 1.71E-16 2.76E-16 1.43E-14 6.99E-15 7.03E-15 6.57E-15 8.12E-15 8.55E-15 -1.00E-01-1.00E-01 0.0000 0.5000 0.2500 1 1.99496E-14 kpt; spin; max resid(k); each band: 3.98E-16 3.56E-15 1.30E-14 4.29E-15 1.99E-14 5.74E-15 5.88E-15 4.71E-15 -1.00E-01-1.00E-01 0.2500 0.5000 0.2500 1 2.54028E-14 kpt; spin; max resid(k); each band: 1.68E-16 3.57E-16 2.08E-14 2.35E-14 7.90E-15 2.54E-14 1.33E-14 1.88E-14 -1.00E-01-1.00E-01 0.0000 0.0000 0.5000 1 4.73910E-14 kpt; spin; max resid(k); each band: 7.97E-17 1.11E-15 1.87E-14 1.69E-14 4.74E-14 7.62E-15 7.27E-15 5.45E-15 -1.00E-01-1.00E-01 0.2500 0.0000 0.5000 1 2.97620E-14 kpt; spin; max resid(k); each band: 8.98E-16 2.01E-16 2.98E-14 4.51E-15 2.04E-14 1.48E-14 1.66E-15 2.59E-14 -1.00E-01-1.00E-01 0.5000 0.0000 0.5000 1 7.85784E-14 kpt; spin; max resid(k); each band: 3.20E-15 7.35E-15 1.49E-14 6.59E-15 3.36E-15 6.97E-15 4.18E-15 7.86E-14 -1.00E-01-1.00E-01 -0.2500 0.0000 0.5000 1 2.89618E-14 kpt; spin; max resid(k); each band: 3.88E-16 2.52E-16 5.73E-15 2.67E-14 1.48E-14 2.02E-14 2.90E-14 1.68E-15 -1.00E-01-1.00E-01 0.0000 0.2500 0.5000 1 1.80311E-14 kpt; spin; max resid(k); each band: 1.87E-16 1.47E-16 1.31E-14 7.73E-15 1.80E-14 5.95E-15 9.46E-15 1.22E-14 -1.00E-01-1.00E-01 0.2500 0.2500 0.5000 1 5.68546E-14 kpt; spin; max resid(k); each band: 2.61E-15 5.05E-15 1.01E-14 6.30E-15 5.97E-15 1.32E-14 5.69E-14 1.43E-14 -1.00E-01-1.00E-01 0.5000 0.2500 0.5000 1 1.42728E-14 kpt; spin; max resid(k); each band: 2.61E-15 5.07E-15 1.16E-14 6.29E-15 5.97E-15 1.32E-14 1.09E-14 1.43E-14 -1.00E-01-1.00E-01 -0.2500 0.2500 0.5000 1 1.64685E-14 kpt; spin; max resid(k); each band: 1.34E-16 2.05E-16 7.82E-15 1.26E-14 6.94E-15 1.65E-14 1.28E-14 9.53E-15 -1.00E-01-1.00E-01 0.0000 0.5000 0.5000 1 1.16713E-14 kpt; spin; max resid(k); each band: 1.01E-15 1.11E-14 3.54E-16 1.17E-14 7.56E-15 5.75E-15 3.10E-15 1.06E-14 -1.00E-01-1.00E-01 0.2500 0.5000 0.5000 1 3.61041E-14 kpt; spin; max resid(k); each band: 2.51E-16 1.84E-16 7.02E-15 2.59E-15 9.94E-15 3.61E-14 8.63E-15 1.73E-14 -1.00E-01-1.00E-01 0.0000 0.0000 -0.2500 1 2.26087E-14 kpt; spin; max resid(k); each band: 1.29E-15 1.12E-16 2.26E-14 5.80E-15 6.39E-15 9.05E-15 2.04E-14 2.03E-14 -1.00E-01-1.00E-01 0.2500 0.0000 -0.2500 1 3.99239E-14 kpt; spin; max resid(k); each band: 4.17E-16 4.40E-15 8.88E-15 1.69E-14 2.06E-14 4.63E-15 1.29E-14 3.99E-14 -1.00E-01-1.00E-01 0.5000 0.0000 -0.2500 1 3.02702E-14 kpt; spin; max resid(k); each band: 1.01E-14 1.15E-14 7.30E-15 6.72E-15 2.90E-15 1.46E-14 1.10E-14 3.03E-14 -1.00E-01-1.00E-01 -0.2500 0.0000 -0.2500 1 3.82990E-14 kpt; spin; max resid(k); each band: 5.42E-16 2.16E-15 1.55E-14 1.84E-14 2.05E-14 3.24E-15 1.14E-14 3.83E-14 -1.00E-01-1.00E-01 0.0000 0.2500 -0.2500 1 1.24639E-14 kpt; spin; max resid(k); each band: 1.67E-16 2.69E-16 1.25E-14 6.99E-15 6.69E-15 6.08E-15 8.45E-15 7.67E-15 -1.00E-01-1.00E-01 0.2500 0.2500 -0.2500 1 2.41769E-14 kpt; spin; max resid(k); each band: 7.33E-16 4.11E-15 1.50E-14 1.10E-14 4.34E-15 5.70E-15 7.64E-15 2.42E-14 -1.00E-01-1.00E-01 0.5000 0.2500 -0.2500 1 2.40643E-14 kpt; spin; max resid(k); each band: 5.45E-16 3.00E-15 1.66E-14 1.21E-14 1.97E-14 6.83E-15 7.51E-15 2.41E-14 -1.00E-01-1.00E-01 -0.2500 0.2500 -0.2500 1 1.72479E-14 kpt; spin; max resid(k); each band: 1.59E-16 1.62E-16 1.72E-14 7.36E-15 5.55E-15 5.44E-15 9.36E-15 7.24E-15 -1.00E-01-1.00E-01 0.0000 0.5000 -0.2500 1 1.66305E-14 kpt; spin; max resid(k); each band: 3.87E-16 2.75E-15 1.37E-14 6.22E-15 1.66E-14 5.52E-15 6.09E-15 4.28E-15 -1.00E-01-1.00E-01 0.2500 0.5000 -0.2500 1 2.34466E-14 kpt; spin; max resid(k); each band: 1.70E-16 2.67E-15 2.17E-14 2.34E-14 7.51E-15 2.34E-14 1.30E-14 1.67E-14 -1.00E-01-1.00E-01 Thirteen components of 2nd-order total energy (hartree) are 1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions kin0= 3.18619255E+01 eigvalue= 2.96700921E+00 local= -1.70549194E+00 4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs loc psp = -8.19240030E+01 Hartree= 1.30060984E+01 xc= -2.99688311E+00 note that "loc psp" includes a xc core correction that could be resolved 7,8,9: eventually, occupation + non-local contributions edocc= 6.03137178E+00 enl0= 3.11714577E-01 enl1= -1.70274824E+01 1-9 gives the relaxation energy (to be shifted if some occ is /=2.0) erelax= -4.94757409E+01 10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald fr.local= 3.29837567E+01 fr.nonlo= 6.80566547E+00 Ewald= 3.47115095E+01 13,14 Frozen wf xc core corrections (1) and (2) frxc 1 = -5.10456884E+00 frxc 2 = 2.13160045E+00 Resulting in : 2DEtotal= 0.2205222240E+02 Ha. Also 2DEtotal= 0.600071488816E+03 eV (2DErelax= -4.9475740933E+01 Ha. 2DEnonrelax= 7.1527963338E+01 Ha) ( non-var. 2DEtotal : 2.2052220656E+01 Ha) ================================================================================ ---- first-order wavefunction calculations are completed ---- ==> Compute Derivative Database <== 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 10.5396370403 0.0000000000 1 1 2 1 -1.7543974889 0.0000411261 1 1 3 1 0.0000034861 0.0000008405 1 1 1 2 -0.0000010809 0.0000031113 1 1 2 2 0.0000000233 -0.0000021009 1 1 3 2 -8.2649211236 -0.0000120440 2 1 1 1 -1.7543709711 0.0000015593 2 1 2 1 3.5089037475 0.0000000000 2 1 3 1 -0.0000000000 0.0000000000 2 1 1 2 0.0000000037 -0.0000021239 2 1 2 2 0.0000000038 0.0000042429 2 1 3 2 0.0000097925 0.0000036364 3 1 1 1 0.0000000211 0.0000174250 3 1 2 1 0.0000000420 -0.0000000069 3 1 3 1 22.0529557329 0.0000000000 3 1 1 2 -8.2651610764 -0.0000098991 3 1 2 2 0.0000115026 0.0000078206 3 1 3 2 -0.0000010859 0.0000080047 1 2 1 1 -0.0000001574 -0.0000027327 1 2 2 1 -0.0000000283 0.0000021227 1 2 3 1 -8.2649211258 0.0000120347 1 2 1 2 10.5396372657 0.0000000000 1 2 2 2 -1.7543976529 -0.0000404261 1 2 3 2 0.0000028508 0.0000001313 2 2 1 1 -0.0000000009 0.0000021193 2 2 2 1 0.0000000036 -0.0000042435 2 2 3 1 0.0000097925 -0.0000036364 2 2 1 2 -1.7543710693 -0.0000015606 2 2 2 2 3.5089039645 0.0000000000 2 2 3 2 -0.0000000000 -0.0000000000 3 2 1 1 -8.2651611299 0.0000095032 3 2 2 1 0.0000113737 -0.0000094637 3 2 3 1 -0.0000013992 -0.0000084321 3 2 1 2 0.0000004450 -0.0000175425 3 2 2 2 -0.0000000411 -0.0000000150 3 2 3 2 22.0529577004 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 0.3389599349 0.0000000000 1 1 2 1 0.1305477609 0.0000015272 1 1 3 1 0.0000000706 0.0000000170 1 1 1 2 -0.0000000348 0.0000001001 1 1 2 2 -0.0000000192 -0.0000000203 1 1 3 2 -0.1673960702 -0.0000002439 2 1 1 1 0.1305487457 0.0000000579 2 1 2 1 0.1882215978 0.0000009152 2 1 3 1 0.0000000408 0.0000000098 2 1 1 2 -0.0000000199 -0.0000000211 2 1 2 2 -0.0000000108 0.0000001247 2 1 3 2 -0.0966459372 -0.0000000558 3 1 1 1 0.0000000004 0.0000003529 3 1 2 1 0.0000000012 0.0000002036 3 1 3 1 0.2812918721 0.0000000000 3 1 1 2 -0.1674009302 -0.0000002005 3 1 2 2 -0.0966487031 0.0000000671 3 1 3 2 -0.0000000139 0.0000001021 1 2 1 1 -0.0000000051 -0.0000000879 1 2 2 1 -0.0000000040 0.0000000281 1 2 3 1 -0.1673960703 0.0000002437 1 2 1 2 0.3389599422 0.0000000000 1 2 2 2 0.1305477590 -0.0000015013 1 2 3 2 0.0000000577 0.0000000027 2 2 1 1 -0.0000000030 0.0000000280 2 2 2 1 -0.0000000022 -0.0000001203 2 2 3 1 -0.0966459372 0.0000000557 2 2 1 2 0.1305487462 -0.0000000580 2 2 2 2 0.1882216039 -0.0000009002 2 2 3 2 0.0000000333 0.0000000015 3 2 1 1 -0.1674009313 0.0000001925 3 2 2 1 -0.0966487067 -0.0000001102 3 2 3 1 -0.0000000178 -0.0000001076 3 2 1 2 0.0000000090 -0.0000003553 3 2 2 2 0.0000000042 -0.0000002055 3 2 3 2 0.2812918972 0.0000000000 Phonon wavevector (reduced coordinates) : 0.50000 0.00000 0.50000 Phonon energies in Hartree : 1.137077E-03 1.137078E-03 1.281753E-03 1.281755E-03 2.515384E-03 2.515385E-03 Phonon frequencies in cm-1 : - 2.495595E+02 2.495598E+02 2.813123E+02 2.813127E+02 5.520629E+02 - 5.520632E+02 ================================================================================ == DATASET 6 ================================================================== - nproc = 1 mkfilename : getwfk/=0, take file _WFK from output of DATASET 1. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 5.5762039 0.0000000 0.0000000 G(1)= 0.1793335 0.1035382 0.0000000 R(2)= -2.7881019 4.8291342 0.0000000 G(2)= 0.0000000 0.2070765 0.0000000 R(3)= 0.0000000 0.0000000 8.8543118 G(3)= 0.0000000 0.0000000 0.1129393 Unit cell volume ucvol= 2.3843101E+02 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees setup1 : take into account q-point for computing boxcut. getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 10 10 16 ecut(hartree)= 4.000 => boxcut(ratio)= 2.00513 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is /home/buildbot/ABINIT/testf_gcc47/mverstra_7.7.1-public/tests/Psps_for_tests/PseudosTM_pwteter/22ti.pspnc - pspatm: opening atomic psp file /home/buildbot/ABINIT/testf_gcc47/mverstra_7.7.1-public/tests/Psps_for_tests/PseudosTM_pwteter/22ti.pspnc - Troullier-Martins psp for element Ti Thu Oct 27 17:33:40 EDT 1994 - 22.00000 4.00000 940714 znucl, zion, pspdat 1 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well 0 5.166 8.509 0 2.4203472 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 1 2.285 3.944 1 2.9934301 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 2 20.947 27.069 1 1.9326638 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 2.82741504495369 0.09256629068341 1.82586447305099 rchrg,fchrg,qchrg pspatm : epsatm= 66.67453488 --- l ekb(1:nproj) --> 1 0.915537 2 -8.015692 pspatm: atomic psp has been read and splines computed -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t90o_DS1_WFK - newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 4 88 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 5 88 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 6 89 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 7 89 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 8 88 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 9 86 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 10 89 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 11 86 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 12 89 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 13 88 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 14 88 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 15 89 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 16 89 - newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 17 98 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 18 95 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 19 82 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 20 95 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 21 95 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 22 91 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 23 91 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 24 95 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 25 82 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 26 91 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 27 82 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 28 91 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 29 95 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 30 95 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 31 91 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 32 91 - newkpt: read input wf with ikpt,npw= 9 52, make ikpt,npw= 33 104 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 34 94 - newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 35 84 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 36 94 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 37 94 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 38 90 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 39 90 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 40 94 - newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 41 84 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 42 90 - newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 43 84 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 44 90 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 45 94 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 46 94 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 47 90 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 48 90 - newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 49 98 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 50 95 - newkpt : prtvol=0 or 1, do not print more k-points. ==> 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 The set of symmetries contains only one element for this perturbation. symkpt : not enough symmetry to change the number of k points. -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t90o_DS1_WFK - newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 4 88 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 5 88 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 6 89 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 7 89 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 8 88 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 9 86 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 10 89 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 11 86 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 12 89 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 13 88 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 14 88 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 15 89 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 16 89 - newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 17 98 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 18 95 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 19 82 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 20 95 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 21 95 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 22 91 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 23 91 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 24 95 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 25 82 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 26 91 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 27 82 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 28 91 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 29 95 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 30 95 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 31 91 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 32 91 - newkpt: read input wf with ikpt,npw= 9 52, make ikpt,npw= 33 104 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 34 94 - newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 35 84 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 36 94 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 37 94 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 38 90 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 39 90 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 40 94 - newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 41 84 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 42 90 - newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 43 84 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 44 90 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 45 94 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 46 94 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 47 90 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 48 90 - newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 49 98 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 50 95 - newkpt : prtvol=0 or 1, do not print more k-points. -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t90o_DS1_WFK - newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 4 88 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 5 88 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 6 89 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 7 89 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 8 88 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 9 86 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 10 89 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 11 86 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 12 89 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 13 88 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 14 88 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 15 89 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 16 89 - newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 17 98 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 18 95 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 19 82 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 20 95 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 21 95 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 22 91 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 23 91 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 24 95 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 25 82 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 26 91 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 27 82 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 28 91 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 29 95 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 30 95 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 31 91 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 32 91 - newkpt: read input wf with ikpt,npw= 9 52, make ikpt,npw= 33 104 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 34 94 - newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 35 84 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 36 94 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 37 94 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 38 90 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 39 90 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 40 94 - newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 41 84 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 42 90 - newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 43 84 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 44 90 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 45 94 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 46 94 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 47 90 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 48 90 - newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 49 98 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 50 95 - newkpt : prtvol=0 or 1, do not print more k-points. dfpt_looppert : total number of electrons, from k and k+q fully or partially occupied states are 8.000000E+00 and 8.000000E+00. Initialisation of the first-order wave-functions : ireadwf= 0 P newkpt: treating 10 bands with npw= 97 for ikpt= 1 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 2 by node 0 P newkpt: treating 10 bands with npw= 86 for ikpt= 3 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 4 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 5 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 6 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 7 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 8 by node 0 P newkpt: treating 10 bands with npw= 86 for ikpt= 9 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 10 by node 0 P newkpt: treating 10 bands with npw= 86 for ikpt= 11 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 12 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 13 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 14 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 15 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 16 by node 0 P newkpt: treating 10 bands with npw= 98 for ikpt= 17 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 18 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 19 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 20 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 21 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 22 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 23 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 24 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 25 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 26 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 27 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 28 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 29 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 30 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 31 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 32 by node 0 P newkpt: treating 10 bands with npw= 104 for ikpt= 33 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 34 by node 0 P newkpt: treating 10 bands with npw= 84 for ikpt= 35 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 36 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 37 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 38 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 39 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 40 by node 0 P newkpt: treating 10 bands with npw= 84 for ikpt= 41 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 42 by node 0 P newkpt: treating 10 bands with npw= 84 for ikpt= 43 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 44 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 45 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 46 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 47 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 48 by node 0 P newkpt: treating 10 bands with npw= 98 for ikpt= 49 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 50 by node 0 newkpt: prtvol=0 or 1, do not print more k-points. iter 2DEtotal(Ha) deltaE(Ha) residm vres2 -ETOT 1 -31.833371915694 -3.183E+01 6.567E-02 0.000E+00 ETOT 2 -31.833647010244 -2.751E-04 2.912E-05 0.000E+00 ETOT 3 -31.833647117943 -1.077E-07 3.238E-08 0.000E+00 ETOT 4 -31.833647118004 -6.080E-11 6.917E-11 0.000E+00 ETOT 5 -31.833647118004 -1.776E-14 7.656E-14 0.000E+00 ETOT 6 -31.833647118004 0.000E+00 9.909E-15 0.000E+00 At SCF step 6 max residual= 9.91E-15 < tolwfr= 1.00E-14 =>converged. ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= -2.0000E-02; max= 9.9093E-15 0.0000 0.0000 0.0000 1 9.43622E-15 kpt; spin; max resid(k); each band: 2.79E-16 2.89E-15 5.86E-16 3.72E-15 4.87E-15 9.34E-16 2.79E-15 9.44E-15 -1.00E-01-1.00E-01 0.2500 0.0000 0.0000 1 9.90929E-15 kpt; spin; max resid(k); each band: 5.80E-15 9.91E-15 4.97E-15 9.87E-15 4.23E-15 3.13E-15 1.76E-15 8.42E-15 -1.00E-01-1.00E-01 0.5000 0.0000 0.0000 1 7.29828E-15 kpt; spin; max resid(k); each band: 6.66E-15 1.19E-15 2.65E-16 1.50E-15 3.92E-15 6.30E-16 3.94E-15 7.30E-15 -1.00E-01-1.00E-01 -0.2500 0.0000 0.0000 1 9.90929E-15 kpt; spin; max resid(k); each band: 5.80E-15 9.91E-15 4.97E-15 9.87E-15 4.23E-15 3.13E-15 1.76E-15 8.42E-15 -1.00E-01-1.00E-01 0.0000 0.2500 0.0000 1 5.41988E-15 kpt; spin; max resid(k); each band: 6.37E-16 5.42E-15 2.39E-15 3.44E-15 5.41E-15 4.50E-15 3.14E-15 5.41E-15 -1.00E-01-1.00E-01 0.2500 0.2500 0.0000 1 4.55584E-15 kpt; spin; max resid(k); each band: 2.18E-15 2.42E-15 1.52E-15 4.16E-15 3.36E-15 2.23E-15 3.50E-15 4.56E-15 -1.00E-01-1.00E-01 0.5000 0.2500 0.0000 1 4.55584E-15 kpt; spin; max resid(k); each band: 2.18E-15 2.42E-15 1.52E-15 3.84E-15 3.36E-15 1.88E-15 3.38E-15 4.56E-15 -1.00E-01-1.00E-01 -0.2500 0.2500 0.0000 1 5.41988E-15 kpt; spin; max resid(k); each band: 6.37E-16 5.42E-15 2.39E-15 3.44E-15 5.41E-15 4.50E-15 3.14E-15 5.41E-15 -1.00E-01-1.00E-01 0.0000 0.5000 0.0000 1 8.71350E-15 kpt; spin; max resid(k); each band: 2.50E-15 6.42E-16 4.29E-15 3.95E-15 5.96E-15 8.71E-15 7.59E-15 1.57E-15 -1.00E-01-1.00E-01 0.2500 0.5000 0.0000 1 7.91350E-15 kpt; spin; max resid(k); each band: 7.91E-15 4.93E-15 8.60E-16 1.46E-15 1.35E-15 1.86E-15 3.28E-15 3.79E-15 -1.00E-01-1.00E-01 0.5000 0.5000 0.0000 1 8.71350E-15 kpt; spin; max resid(k); each band: 2.50E-15 6.42E-16 4.29E-15 3.95E-15 5.96E-15 8.71E-15 7.59E-15 1.57E-15 -1.00E-01-1.00E-01 -0.2500 0.5000 0.0000 1 7.91349E-15 kpt; spin; max resid(k); each band: 7.91E-15 4.93E-15 8.60E-16 1.46E-15 1.35E-15 1.86E-15 3.28E-15 3.79E-15 -1.00E-01-1.00E-01 0.0000 -0.2500 0.0000 1 5.41988E-15 kpt; spin; max resid(k); each band: 6.37E-16 5.42E-15 2.39E-15 3.44E-15 5.41E-15 4.50E-15 3.14E-15 5.41E-15 -1.00E-01-1.00E-01 0.2500 -0.2500 0.0000 1 5.41988E-15 kpt; spin; max resid(k); each band: 6.37E-16 5.42E-15 2.39E-15 3.44E-15 5.41E-15 4.50E-15 3.14E-15 5.41E-15 -1.00E-01-1.00E-01 0.5000 -0.2500 0.0000 1 4.55584E-15 kpt; spin; max resid(k); each band: 2.18E-15 2.42E-15 1.52E-15 3.84E-15 3.36E-15 1.88E-15 3.38E-15 4.56E-15 -1.00E-01-1.00E-01 -0.2500 -0.2500 0.0000 1 4.55584E-15 kpt; spin; max resid(k); each band: 2.18E-15 2.42E-15 1.52E-15 4.16E-15 3.36E-15 2.23E-15 3.50E-15 4.56E-15 -1.00E-01-1.00E-01 0.0000 0.0000 0.2500 1 9.50116E-15 kpt; spin; max resid(k); each band: 4.93E-15 4.24E-15 3.47E-15 1.14E-15 7.98E-16 3.38E-15 4.10E-15 9.50E-15 -1.00E-01-1.00E-01 0.2500 0.0000 0.2500 1 9.61678E-15 kpt; spin; max resid(k); each band: 2.15E-15 3.18E-15 2.65E-15 1.55E-15 7.13E-15 3.02E-15 9.62E-15 2.70E-15 -1.00E-01-1.00E-01 0.5000 0.0000 0.2500 1 7.35833E-15 kpt; spin; max resid(k); each band: 1.36E-15 3.84E-15 1.47E-15 2.97E-15 5.51E-15 7.36E-15 1.95E-15 1.60E-15 -1.00E-01-1.00E-01 -0.2500 0.0000 0.2500 1 9.61604E-15 kpt; spin; max resid(k); each band: 2.15E-15 3.18E-15 2.65E-15 1.55E-15 7.13E-15 3.02E-15 9.62E-15 2.70E-15 -1.00E-01-1.00E-01 0.0000 0.2500 0.2500 1 5.69092E-15 kpt; spin; max resid(k); each band: 2.98E-15 5.32E-15 1.72E-15 5.69E-15 1.75E-15 3.75E-15 2.99E-15 2.32E-15 -1.00E-01-1.00E-01 0.2500 0.2500 0.2500 1 6.96707E-15 kpt; spin; max resid(k); each band: 2.98E-15 1.37E-15 1.79E-15 5.97E-15 2.04E-15 3.95E-15 1.78E-15 6.97E-15 -1.00E-01-1.00E-01 0.5000 0.2500 0.2500 1 6.96707E-15 kpt; spin; max resid(k); each band: 2.98E-15 1.37E-15 1.79E-15 5.97E-15 2.04E-15 3.95E-15 1.78E-15 6.97E-15 -1.00E-01-1.00E-01 -0.2500 0.2500 0.2500 1 5.69092E-15 kpt; spin; max resid(k); each band: 2.98E-15 5.32E-15 1.72E-15 5.69E-15 1.75E-15 3.75E-15 2.99E-15 2.32E-15 -1.00E-01-1.00E-01 0.0000 0.5000 0.2500 1 7.36764E-15 kpt; spin; max resid(k); each band: 2.78E-15 2.77E-16 2.75E-15 1.62E-15 2.06E-15 5.35E-15 7.37E-15 6.13E-15 -1.00E-01-1.00E-01 0.2500 0.5000 0.2500 1 8.65038E-15 kpt; spin; max resid(k); each band: 3.46E-15 6.52E-16 8.65E-15 7.21E-15 5.66E-15 7.26E-15 5.41E-15 9.06E-16 -1.00E-01-1.00E-01 0.5000 0.5000 0.2500 1 7.36764E-15 kpt; spin; max resid(k); each band: 2.78E-15 2.77E-16 2.75E-15 1.62E-15 2.06E-15 5.35E-15 7.37E-15 6.13E-15 -1.00E-01-1.00E-01 -0.2500 0.5000 0.2500 1 8.65038E-15 kpt; spin; max resid(k); each band: 3.46E-15 6.52E-16 8.65E-15 7.21E-15 5.66E-15 7.26E-15 5.41E-15 9.06E-16 -1.00E-01-1.00E-01 0.0000 -0.2500 0.2500 1 5.69092E-15 kpt; spin; max resid(k); each band: 2.98E-15 5.32E-15 1.72E-15 5.69E-15 1.75E-15 3.75E-15 2.99E-15 2.32E-15 -1.00E-01-1.00E-01 0.2500 -0.2500 0.2500 1 5.69092E-15 kpt; spin; max resid(k); each band: 2.98E-15 5.32E-15 1.72E-15 5.69E-15 1.75E-15 3.75E-15 2.99E-15 2.32E-15 -1.00E-01-1.00E-01 0.5000 -0.2500 0.2500 1 6.96707E-15 kpt; spin; max resid(k); each band: 2.98E-15 1.37E-15 1.79E-15 5.97E-15 2.04E-15 3.95E-15 1.78E-15 6.97E-15 -1.00E-01-1.00E-01 -0.2500 -0.2500 0.2500 1 6.96707E-15 kpt; spin; max resid(k); each band: 2.98E-15 1.37E-15 1.79E-15 5.97E-15 2.04E-15 3.95E-15 1.78E-15 6.97E-15 -1.00E-01-1.00E-01 0.0000 0.0000 0.5000 1 8.39575E-15 kpt; spin; max resid(k); each band: 3.40E-15 6.60E-15 1.42E-15 1.40E-15 8.40E-15 6.98E-15 8.39E-15 6.98E-15 -1.00E-01-1.00E-01 0.2500 0.0000 0.5000 1 3.11881E-15 kpt; spin; max resid(k); each band: 1.03E-15 1.03E-15 3.12E-15 3.12E-15 2.59E-15 2.59E-15 1.85E-15 1.83E-15 -1.00E-01-1.00E-01 0.5000 0.0000 0.5000 1 9.90771E-15 kpt; spin; max resid(k); each band: 9.30E-16 9.30E-16 5.47E-15 5.47E-15 1.63E-15 1.63E-15 9.91E-15 9.91E-15 -1.00E-01-1.00E-01 -0.2500 0.0000 0.5000 1 3.11881E-15 kpt; spin; max resid(k); each band: 1.03E-15 1.03E-15 3.12E-15 3.12E-15 2.59E-15 2.59E-15 1.85E-15 1.83E-15 -1.00E-01-1.00E-01 0.0000 0.2500 0.5000 1 7.16867E-15 kpt; spin; max resid(k); each band: 5.65E-16 5.65E-16 5.39E-15 5.39E-15 7.17E-15 7.17E-15 6.94E-15 6.94E-15 -1.00E-01-1.00E-01 0.2500 0.2500 0.5000 1 6.21444E-15 kpt; spin; max resid(k); each band: 4.51E-16 4.51E-16 3.72E-15 3.72E-15 6.21E-15 6.21E-15 3.31E-15 3.31E-15 -1.00E-01-1.00E-01 0.5000 0.2500 0.5000 1 6.21444E-15 kpt; spin; max resid(k); each band: 4.51E-16 4.51E-16 3.72E-15 3.72E-15 6.21E-15 6.21E-15 3.31E-15 3.31E-15 -1.00E-01-1.00E-01 -0.2500 0.2500 0.5000 1 7.16867E-15 kpt; spin; max resid(k); each band: 5.65E-16 5.65E-16 5.39E-15 5.39E-15 7.17E-15 7.17E-15 6.94E-15 6.94E-15 -1.00E-01-1.00E-01 0.0000 0.5000 0.5000 1 8.36914E-15 kpt; spin; max resid(k); each band: 7.06E-16 7.06E-16 8.37E-15 8.37E-15 2.18E-15 2.18E-15 5.29E-15 5.29E-15 -1.00E-01-1.00E-01 0.2500 0.5000 0.5000 1 8.56063E-15 kpt; spin; max resid(k); each band: 1.19E-15 1.19E-15 5.60E-16 5.60E-16 1.72E-15 1.72E-15 8.56E-15 8.56E-15 -1.00E-01-1.00E-01 0.5000 0.5000 0.5000 1 8.36914E-15 kpt; spin; max resid(k); each band: 7.06E-16 7.06E-16 8.37E-15 8.37E-15 2.18E-15 2.18E-15 5.29E-15 5.29E-15 -1.00E-01-1.00E-01 -0.2500 0.5000 0.5000 1 8.56063E-15 kpt; spin; max resid(k); each band: 1.19E-15 1.19E-15 5.60E-16 5.60E-16 1.72E-15 1.72E-15 8.56E-15 8.56E-15 -1.00E-01-1.00E-01 0.0000 -0.2500 0.5000 1 7.16867E-15 kpt; spin; max resid(k); each band: 5.65E-16 5.65E-16 5.39E-15 5.39E-15 7.17E-15 7.17E-15 6.94E-15 6.94E-15 -1.00E-01-1.00E-01 0.2500 -0.2500 0.5000 1 7.16867E-15 kpt; spin; max resid(k); each band: 5.65E-16 5.65E-16 5.39E-15 5.39E-15 7.17E-15 7.17E-15 6.94E-15 6.94E-15 -1.00E-01-1.00E-01 0.5000 -0.2500 0.5000 1 6.21444E-15 kpt; spin; max resid(k); each band: 4.51E-16 4.51E-16 3.72E-15 3.72E-15 6.21E-15 6.21E-15 3.31E-15 3.31E-15 -1.00E-01-1.00E-01 -0.2500 -0.2500 0.5000 1 6.21444E-15 kpt; spin; max resid(k); each band: 4.51E-16 4.51E-16 3.72E-15 3.72E-15 6.21E-15 6.21E-15 3.31E-15 3.31E-15 -1.00E-01-1.00E-01 0.0000 0.0000 -0.2500 1 9.50116E-15 kpt; spin; max resid(k); each band: 4.93E-15 4.24E-15 3.47E-15 1.14E-15 7.98E-16 3.38E-15 4.10E-15 9.50E-15 -1.00E-01-1.00E-01 0.2500 0.0000 -0.2500 1 9.61604E-15 kpt; spin; max resid(k); each band: 2.15E-15 3.18E-15 2.65E-15 1.55E-15 7.13E-15 3.02E-15 9.62E-15 2.70E-15 -1.00E-01-1.00E-01 outwf : prtvol=0 or 1, do not print more k-points. dfpt_looppert : ek2= 2.7085768891E+01 f-sum rule ratio= 2.4303181812E+00 prteigrs : about to open file t90_1WF1_EIG Expectation of eigenvalue derivatives (hartree) for nkpt= 64 k points: (in case of degenerate eigenvalues, averaged derivative) kpt# 1, nband= 10, wtk= 0.01563, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 kpt# 2, nband= 10, wtk= 0.01563, kpt= 0.2500 0.0000 0.0000 (reduced coord) 0.45700 0.33344 0.35272 -1.01612 -0.65646 -1.08434 -0.21728 -0.40752 -0.33942 0.36179 kpt# 3, nband= 10, wtk= 0.01563, kpt= 0.5000 0.0000 0.0000 (reduced coord) 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 kpt# 4, nband= 10, wtk= 0.01563, kpt= -0.2500 0.0000 0.0000 (reduced coord) -0.45700 -0.33344 -0.35272 1.01612 0.65646 1.08434 0.21728 0.40752 0.33942 -0.36179 kpt# 5, nband= 10, wtk= 0.01563, kpt= 0.0000 0.2500 0.0000 (reduced coord) 0.22850 0.16672 0.17636 -0.50806 -0.32823 -0.54217 -0.10864 -0.20376 -0.16971 0.18090 kpt# 6, nband= 10, wtk= 0.01563, kpt= 0.2500 0.2500 0.0000 (reduced coord) 0.62472 -0.26714 -0.53855 0.51536 0.21474 -0.49721 -0.58258 -0.36669 -0.49199 0.52816 kpt# 7, nband= 10, wtk= 0.01563, kpt= 0.5000 0.2500 0.0000 (reduced coord) -0.62472 0.26714 0.53855 -0.51536 -0.21474 0.49721 0.58258 0.36669 0.49199 -0.52816 kpt# 8, nband= 10, wtk= 0.01563, kpt= -0.2500 0.2500 0.0000 (reduced coord) -0.22850 -0.16672 -0.17636 0.50806 0.32823 0.54217 0.10864 0.20376 0.16971 -0.18090 kpt# 9, nband= 10, wtk= 0.01563, kpt= 0.0000 0.5000 0.0000 (reduced coord) -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 kpt# 10, nband= 10, wtk= 0.01563, kpt= 0.2500 0.5000 0.0000 (reduced coord) 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 kpt# 11, nband= 10, wtk= 0.01563, kpt= 0.5000 0.5000 0.0000 (reduced coord) -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 kpt# 12, nband= 10, wtk= 0.01563, kpt= -0.2500 0.5000 0.0000 (reduced coord) -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 kpt# 13, nband= 10, wtk= 0.01563, kpt= 0.0000 -0.2500 0.0000 (reduced coord) -0.22850 -0.16672 -0.17636 0.50806 0.32823 0.54217 0.10864 0.20376 0.16971 -0.18090 kpt# 14, nband= 10, wtk= 0.01563, kpt= 0.2500 -0.2500 0.0000 (reduced coord) 0.22850 0.16672 0.17636 -0.50806 -0.32823 -0.54217 -0.10864 -0.20376 -0.16971 0.18090 kpt# 15, nband= 10, wtk= 0.01563, kpt= 0.5000 -0.2500 0.0000 (reduced coord) 0.62472 -0.26714 -0.53855 0.51536 0.21474 -0.49721 -0.58258 -0.36669 -0.49199 0.52816 kpt# 16, nband= 10, wtk= 0.01563, kpt= -0.2500 -0.2500 0.0000 (reduced coord) -0.62472 0.26714 0.53855 -0.51536 -0.21474 0.49721 0.58258 0.36669 0.49199 -0.52816 kpt# 17, nband= 10, wtk= 0.01563, kpt= 0.0000 0.0000 0.2500 (reduced coord) -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 kpt# 18, nband= 10, wtk= 0.01563, kpt= 0.2500 0.0000 0.2500 (reduced coord) 0.45052 0.40186 0.04205 -0.78862 -0.94318 -0.41619 -0.21565 -0.27768 -0.20397 -0.35629 kpt# 19, nband= 10, wtk= 0.01563, kpt= 0.5000 0.0000 0.2500 (reduced coord) -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 kpt# 20, nband= 10, wtk= 0.01563, kpt= -0.2500 0.0000 0.2500 (reduced coord) -0.45052 -0.40186 -0.04205 0.78862 0.94318 0.41619 0.21565 0.27768 0.20397 0.35629 kpt# 21, nband= 10, wtk= 0.01563, kpt= 0.0000 0.2500 0.2500 (reduced coord) 0.22526 0.20093 0.02103 -0.39431 -0.47159 -0.20810 -0.10783 -0.13884 -0.10199 -0.17814 kpt# 22, nband= 10, wtk= 0.01563, kpt= 0.2500 0.2500 0.2500 (reduced coord) 0.61642 0.48315 -0.53438 -0.38053 -0.39979 -0.51619 0.23292 -0.38083 -0.39924 0.49119 kpt# 23, nband= 10, wtk= 0.01563, kpt= 0.5000 0.2500 0.2500 (reduced coord) -0.61642 -0.48315 0.53438 0.38053 0.39979 0.51619 -0.23292 0.38083 0.39924 -0.49119 kpt# 24, nband= 10, wtk= 0.01563, kpt= -0.2500 0.2500 0.2500 (reduced coord) -0.22526 -0.20093 -0.02103 0.39431 0.47159 0.20810 0.10783 0.13884 0.10199 0.17814 kpt# 25, nband= 10, wtk= 0.01563, kpt= 0.0000 0.5000 0.2500 (reduced coord) -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 kpt# 26, nband= 10, wtk= 0.01563, kpt= 0.2500 0.5000 0.2500 (reduced coord) 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 kpt# 27, nband= 10, wtk= 0.01563, kpt= 0.5000 0.5000 0.2500 (reduced coord) -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 kpt# 28, nband= 10, wtk= 0.01563, kpt= -0.2500 0.5000 0.2500 (reduced coord) -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 kpt# 29, nband= 10, wtk= 0.01563, kpt= 0.0000 -0.2500 0.2500 (reduced coord) -0.22526 -0.20093 -0.02103 0.39431 0.47159 0.20810 0.10783 0.13884 0.10199 0.17814 kpt# 30, nband= 10, wtk= 0.01563, kpt= 0.2500 -0.2500 0.2500 (reduced coord) 0.22526 0.20093 0.02103 -0.39431 -0.47159 -0.20810 -0.10783 -0.13884 -0.10199 -0.17814 kpt# 31, nband= 10, wtk= 0.01563, kpt= 0.5000 -0.2500 0.2500 (reduced coord) 0.61642 0.48315 -0.53438 -0.38053 -0.39979 -0.51619 0.23292 -0.38083 -0.39924 0.49119 kpt# 32, nband= 10, wtk= 0.01563, kpt= -0.2500 -0.2500 0.2500 (reduced coord) -0.61642 -0.48315 0.53438 0.38053 0.39979 0.51619 -0.23292 0.38083 0.39924 -0.49119 kpt# 33, nband= 10, wtk= 0.01563, kpt= 0.0000 0.0000 0.5000 (reduced coord) 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 34, nband= 10, wtk= 0.01563, kpt= 0.2500 0.0000 0.5000 (reduced coord) 0.43280 0.43280 -0.86216 -0.86216 0.03065 0.03065 -0.22456 -0.22456 -0.41698 -0.41698 kpt# 35, nband= 10, wtk= 0.01563, kpt= 0.5000 0.0000 0.5000 (reduced coord) 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 kpt# 36, nband= 10, wtk= 0.01563, kpt= -0.2500 0.0000 0.5000 (reduced coord) -0.43280 -0.43280 0.86216 0.86216 -0.03065 -0.03065 0.22456 0.22456 0.41698 0.41698 kpt# 37, nband= 10, wtk= 0.01563, kpt= 0.0000 0.2500 0.5000 (reduced coord) 0.21640 0.21640 -0.43108 -0.43108 0.01532 0.01532 -0.11228 -0.11228 -0.20849 -0.20849 kpt# 38, nband= 10, wtk= 0.01563, kpt= 0.2500 0.2500 0.5000 (reduced coord) 0.58774 0.58774 -0.51051 -0.51051 -0.51925 -0.51925 0.44130 0.44130 -0.27587 -0.27587 kpt# 39, nband= 10, wtk= 0.01563, kpt= 0.5000 0.2500 0.5000 (reduced coord) -0.58774 -0.58774 0.51051 0.51051 0.51925 0.51925 -0.44130 -0.44130 0.27587 0.27587 kpt# 40, nband= 10, wtk= 0.01563, kpt= -0.2500 0.2500 0.5000 (reduced coord) -0.21640 -0.21640 0.43108 0.43108 -0.01532 -0.01532 0.11228 0.11228 0.20849 0.20849 kpt# 41, nband= 10, wtk= 0.01563, kpt= 0.0000 0.5000 0.5000 (reduced coord) 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 kpt# 42, nband= 10, wtk= 0.01563, kpt= 0.2500 0.5000 0.5000 (reduced coord) 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 43, nband= 10, wtk= 0.01563, kpt= 0.5000 0.5000 0.5000 (reduced coord) -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 44, nband= 10, wtk= 0.01563, kpt= -0.2500 0.5000 0.5000 (reduced coord) -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 kpt# 45, nband= 10, wtk= 0.01563, kpt= 0.0000 -0.2500 0.5000 (reduced coord) -0.21640 -0.21640 0.43108 0.43108 -0.01532 -0.01532 0.11228 0.11228 0.20849 0.20849 kpt# 46, nband= 10, wtk= 0.01563, kpt= 0.2500 -0.2500 0.5000 (reduced coord) 0.21640 0.21640 -0.43108 -0.43108 0.01532 0.01532 -0.11228 -0.11228 -0.20849 -0.20849 kpt# 47, nband= 10, wtk= 0.01563, kpt= 0.5000 -0.2500 0.5000 (reduced coord) 0.58774 0.58774 -0.51051 -0.51051 -0.51925 -0.51925 0.44130 0.44130 -0.27587 -0.27587 kpt# 48, nband= 10, wtk= 0.01563, kpt= -0.2500 -0.2500 0.5000 (reduced coord) -0.58774 -0.58774 0.51051 0.51051 0.51925 0.51925 -0.44130 -0.44130 0.27587 0.27587 kpt# 49, nband= 10, wtk= 0.01563, kpt= 0.0000 0.0000 -0.2500 (reduced coord) 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 kpt# 50, nband= 10, wtk= 0.01563, kpt= 0.2500 0.0000 -0.2500 (reduced coord) 0.45052 0.40186 0.04205 -0.78862 -0.94318 -0.41619 -0.21565 -0.27768 -0.20397 -0.35629 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= 2.12168234E+00 eigvalue= 1.94258528E-01 local= -4.70848618E-01 4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs kin1= -6.58270366E+01 Hartree= 0.00000000E+00 xc= 0.00000000E+00 7,8,9: eventually, occupation + non-local contributions edocc= 3.03955194E+01 enl0= -4.06964540E-01 enl1= 2.15974239E+00 1-9 gives the relaxation energy (to be shifted if some occ is /=2.0) erelax= -3.18336471E+01 No Ewald or frozen-wf contrib.: the relaxation energy is the total one 2DEtotal= -0.3183364712E+02 Ha. Also 2DEtotal= -0.866237591392E+03 eV ( non-var. 2DEtotal : -3.1833647100E+01 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. -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t90o_DS1_WFK - newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 4 88 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 5 88 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 6 89 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 7 89 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 8 88 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 9 86 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 10 89 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 11 86 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 12 89 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 13 88 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 14 88 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 15 89 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 16 89 - newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 17 98 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 18 95 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 19 82 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 20 95 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 21 95 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 22 91 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 23 91 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 24 95 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 25 82 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 26 91 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 27 82 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 28 91 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 29 95 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 30 95 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 31 91 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 32 91 - newkpt: read input wf with ikpt,npw= 9 52, make ikpt,npw= 33 104 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 34 94 - newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 35 84 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 36 94 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 37 94 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 38 90 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 39 90 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 40 94 - newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 41 84 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 42 90 - newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 43 84 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 44 90 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 45 94 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 46 94 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 47 90 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 48 90 - newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 49 98 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 50 95 - newkpt : prtvol=0 or 1, do not print more k-points. -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t90o_DS1_WFK - newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 4 88 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 5 88 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 6 89 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 7 89 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 8 88 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 9 86 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 10 89 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 11 86 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 12 89 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 13 88 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 14 88 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 15 89 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 16 89 - newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 17 98 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 18 95 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 19 82 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 20 95 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 21 95 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 22 91 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 23 91 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 24 95 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 25 82 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 26 91 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 27 82 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 28 91 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 29 95 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 30 95 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 31 91 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 32 91 - newkpt: read input wf with ikpt,npw= 9 52, make ikpt,npw= 33 104 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 34 94 - newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 35 84 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 36 94 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 37 94 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 38 90 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 39 90 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 40 94 - newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 41 84 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 42 90 - newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 43 84 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 44 90 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 45 94 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 46 94 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 47 90 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 48 90 - newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 49 98 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 50 95 - newkpt : prtvol=0 or 1, do not print more k-points. dfpt_looppert : total number of electrons, from k and k+q fully or partially occupied states are 8.000000E+00 and 8.000000E+00. Initialisation of the first-order wave-functions : ireadwf= 0 P newkpt: treating 10 bands with npw= 97 for ikpt= 1 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 2 by node 0 P newkpt: treating 10 bands with npw= 86 for ikpt= 3 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 4 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 5 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 6 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 7 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 8 by node 0 P newkpt: treating 10 bands with npw= 86 for ikpt= 9 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 10 by node 0 P newkpt: treating 10 bands with npw= 86 for ikpt= 11 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 12 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 13 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 14 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 15 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 16 by node 0 P newkpt: treating 10 bands with npw= 98 for ikpt= 17 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 18 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 19 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 20 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 21 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 22 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 23 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 24 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 25 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 26 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 27 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 28 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 29 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 30 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 31 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 32 by node 0 P newkpt: treating 10 bands with npw= 104 for ikpt= 33 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 34 by node 0 P newkpt: treating 10 bands with npw= 84 for ikpt= 35 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 36 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 37 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 38 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 39 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 40 by node 0 P newkpt: treating 10 bands with npw= 84 for ikpt= 41 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 42 by node 0 P newkpt: treating 10 bands with npw= 84 for ikpt= 43 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 44 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 45 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 46 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 47 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 48 by node 0 P newkpt: treating 10 bands with npw= 98 for ikpt= 49 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 50 by node 0 newkpt: prtvol=0 or 1, do not print more k-points. iter 2DEtotal(Ha) deltaE(Ha) residm vres2 -ETOT 1 -31.833371920299 -3.183E+01 6.567E-02 0.000E+00 ETOT 2 -31.833647014844 -2.751E-04 3.584E-05 0.000E+00 ETOT 3 -31.833647122547 -1.077E-07 4.293E-08 0.000E+00 ETOT 4 -31.833647122607 -6.077E-11 1.062E-10 0.000E+00 ETOT 5 -31.833647122608 -4.974E-14 1.269E-13 0.000E+00 ETOT 6 -31.833647122608 -1.421E-14 9.909E-15 0.000E+00 At SCF step 6 max residual= 9.91E-15 < tolwfr= 1.00E-14 =>converged. ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= -2.0000E-02; max= 9.9093E-15 0.0000 0.0000 0.0000 1 8.83276E-15 kpt; spin; max resid(k); each band: 1.06E-15 8.27E-15 5.76E-16 5.39E-15 1.79E-15 2.08E-15 8.83E-15 3.80E-15 -1.00E-01-1.00E-01 0.2500 0.0000 0.0000 1 5.41988E-15 kpt; spin; max resid(k); each band: 6.37E-16 5.42E-15 2.39E-15 3.44E-15 5.41E-15 4.50E-15 3.14E-15 5.41E-15 -1.00E-01-1.00E-01 0.5000 0.0000 0.0000 1 8.71350E-15 kpt; spin; max resid(k); each band: 2.50E-15 6.42E-16 4.29E-15 3.95E-15 5.96E-15 8.71E-15 7.59E-15 1.57E-15 -1.00E-01-1.00E-01 -0.2500 0.0000 0.0000 1 5.41988E-15 kpt; spin; max resid(k); each band: 6.37E-16 5.42E-15 2.39E-15 3.44E-15 5.41E-15 4.50E-15 3.14E-15 5.41E-15 -1.00E-01-1.00E-01 0.0000 0.2500 0.0000 1 9.90929E-15 kpt; spin; max resid(k); each band: 5.80E-15 9.91E-15 4.97E-15 9.87E-15 4.23E-15 3.13E-15 1.76E-15 8.42E-15 -1.00E-01-1.00E-01 0.2500 0.2500 0.0000 1 4.55584E-15 kpt; spin; max resid(k); each band: 2.18E-15 2.42E-15 1.52E-15 3.84E-15 3.36E-15 1.88E-15 3.38E-15 4.56E-15 -1.00E-01-1.00E-01 0.5000 0.2500 0.0000 1 7.91349E-15 kpt; spin; max resid(k); each band: 7.91E-15 4.93E-15 8.60E-16 1.46E-15 1.35E-15 1.86E-15 3.28E-15 3.79E-15 -1.00E-01-1.00E-01 -0.2500 0.2500 0.0000 1 7.64996E-15 kpt; spin; max resid(k); each band: 6.37E-16 5.40E-15 2.39E-15 3.44E-15 5.41E-15 4.61E-15 3.14E-15 7.65E-15 -1.00E-01-1.00E-01 0.0000 0.5000 0.0000 1 7.29828E-15 kpt; spin; max resid(k); each band: 6.66E-15 1.19E-15 2.65E-16 1.50E-15 3.92E-15 6.30E-16 3.93E-15 7.30E-15 -1.00E-01-1.00E-01 0.2500 0.5000 0.0000 1 4.55584E-15 kpt; spin; max resid(k); each band: 2.18E-15 2.42E-15 1.52E-15 3.84E-15 3.36E-15 1.88E-15 3.38E-15 4.56E-15 -1.00E-01-1.00E-01 0.5000 0.5000 0.0000 1 8.71350E-15 kpt; spin; max resid(k); each band: 2.50E-15 6.42E-16 4.22E-15 3.95E-15 5.96E-15 8.71E-15 7.59E-15 1.58E-15 -1.00E-01-1.00E-01 -0.2500 0.5000 0.0000 1 4.55584E-15 kpt; spin; max resid(k); each band: 2.18E-15 2.42E-15 1.52E-15 3.84E-15 3.36E-15 1.88E-15 3.38E-15 4.56E-15 -1.00E-01-1.00E-01 0.0000 -0.2500 0.0000 1 9.90929E-15 kpt; spin; max resid(k); each band: 5.80E-15 9.91E-15 4.97E-15 9.87E-15 4.23E-15 3.13E-15 1.76E-15 8.42E-15 -1.00E-01-1.00E-01 0.2500 -0.2500 0.0000 1 7.64996E-15 kpt; spin; max resid(k); each band: 6.37E-16 5.40E-15 2.39E-15 3.44E-15 5.41E-15 4.61E-15 3.14E-15 7.65E-15 -1.00E-01-1.00E-01 0.5000 -0.2500 0.0000 1 7.91350E-15 kpt; spin; max resid(k); each band: 7.91E-15 4.93E-15 8.60E-16 1.46E-15 1.35E-15 1.86E-15 3.28E-15 3.79E-15 -1.00E-01-1.00E-01 -0.2500 -0.2500 0.0000 1 4.55584E-15 kpt; spin; max resid(k); each band: 2.18E-15 2.42E-15 1.52E-15 3.84E-15 3.36E-15 1.88E-15 3.38E-15 4.56E-15 -1.00E-01-1.00E-01 0.0000 0.0000 0.2500 1 9.69885E-15 kpt; spin; max resid(k); each band: 3.39E-15 1.74E-15 4.11E-15 1.54E-15 3.91E-15 6.01E-16 9.70E-15 9.26E-16 -1.00E-01-1.00E-01 0.2500 0.0000 0.2500 1 5.69092E-15 kpt; spin; max resid(k); each band: 2.98E-15 5.32E-15 1.72E-15 5.69E-15 1.75E-15 3.75E-15 2.99E-15 2.32E-15 -1.00E-01-1.00E-01 0.5000 0.0000 0.2500 1 7.36764E-15 kpt; spin; max resid(k); each band: 2.78E-15 2.77E-16 2.75E-15 1.62E-15 2.06E-15 5.35E-15 7.37E-15 6.13E-15 -1.00E-01-1.00E-01 -0.2500 0.0000 0.2500 1 5.69092E-15 kpt; spin; max resid(k); each band: 2.98E-15 5.32E-15 1.72E-15 5.69E-15 1.75E-15 3.75E-15 2.99E-15 2.32E-15 -1.00E-01-1.00E-01 0.0000 0.2500 0.2500 1 9.61641E-15 kpt; spin; max resid(k); each band: 2.15E-15 3.18E-15 2.65E-15 1.55E-15 7.13E-15 3.02E-15 9.62E-15 2.70E-15 -1.00E-01-1.00E-01 0.2500 0.2500 0.2500 1 6.96707E-15 kpt; spin; max resid(k); each band: 2.98E-15 1.37E-15 1.79E-15 5.97E-15 2.04E-15 3.95E-15 1.78E-15 6.97E-15 -1.00E-01-1.00E-01 0.5000 0.2500 0.2500 1 8.65038E-15 kpt; spin; max resid(k); each band: 3.46E-15 6.52E-16 8.65E-15 7.21E-15 5.66E-15 7.26E-15 5.41E-15 9.06E-16 -1.00E-01-1.00E-01 -0.2500 0.2500 0.2500 1 5.69092E-15 kpt; spin; max resid(k); each band: 2.98E-15 5.32E-15 1.72E-15 5.69E-15 1.75E-15 3.75E-15 2.99E-15 2.32E-15 -1.00E-01-1.00E-01 0.0000 0.5000 0.2500 1 7.35833E-15 kpt; spin; max resid(k); each band: 1.36E-15 3.84E-15 1.47E-15 2.97E-15 5.51E-15 7.36E-15 1.95E-15 1.60E-15 -1.00E-01-1.00E-01 0.2500 0.5000 0.2500 1 6.96707E-15 kpt; spin; max resid(k); each band: 2.98E-15 1.37E-15 1.79E-15 5.97E-15 2.04E-15 3.95E-15 1.78E-15 6.97E-15 -1.00E-01-1.00E-01 0.5000 0.5000 0.2500 1 7.36764E-15 kpt; spin; max resid(k); each band: 2.78E-15 2.77E-16 2.75E-15 1.62E-15 2.06E-15 5.35E-15 7.37E-15 6.13E-15 -1.00E-01-1.00E-01 -0.2500 0.5000 0.2500 1 6.96707E-15 kpt; spin; max resid(k); each band: 2.98E-15 1.37E-15 1.79E-15 5.97E-15 2.04E-15 3.95E-15 1.78E-15 6.97E-15 -1.00E-01-1.00E-01 0.0000 -0.2500 0.2500 1 9.61641E-15 kpt; spin; max resid(k); each band: 2.15E-15 3.18E-15 2.65E-15 1.55E-15 7.13E-15 3.02E-15 9.62E-15 2.70E-15 -1.00E-01-1.00E-01 0.2500 -0.2500 0.2500 1 5.69092E-15 kpt; spin; max resid(k); each band: 2.98E-15 5.32E-15 1.72E-15 5.69E-15 1.75E-15 3.75E-15 2.99E-15 2.32E-15 -1.00E-01-1.00E-01 0.5000 -0.2500 0.2500 1 8.65038E-15 kpt; spin; max resid(k); each band: 3.46E-15 6.52E-16 8.65E-15 7.21E-15 5.66E-15 7.26E-15 5.41E-15 9.06E-16 -1.00E-01-1.00E-01 -0.2500 -0.2500 0.2500 1 6.96707E-15 kpt; spin; max resid(k); each band: 2.98E-15 1.37E-15 1.79E-15 5.97E-15 2.04E-15 3.95E-15 1.78E-15 6.97E-15 -1.00E-01-1.00E-01 0.0000 0.0000 0.5000 1 7.27326E-15 kpt; spin; max resid(k); each band: 1.10E-15 1.10E-15 1.64E-15 1.48E-15 3.58E-15 7.27E-15 3.58E-15 4.11E-15 -1.00E-01-1.00E-01 0.2500 0.0000 0.5000 1 7.16867E-15 kpt; spin; max resid(k); each band: 5.65E-16 5.65E-16 5.39E-15 5.39E-15 7.17E-15 7.17E-15 6.94E-15 6.94E-15 -1.00E-01-1.00E-01 0.5000 0.0000 0.5000 1 8.36914E-15 kpt; spin; max resid(k); each band: 7.06E-16 7.06E-16 8.37E-15 8.37E-15 2.18E-15 2.18E-15 5.29E-15 5.29E-15 -1.00E-01-1.00E-01 -0.2500 0.0000 0.5000 1 7.16867E-15 kpt; spin; max resid(k); each band: 5.65E-16 5.65E-16 5.39E-15 5.39E-15 7.17E-15 7.17E-15 6.94E-15 6.94E-15 -1.00E-01-1.00E-01 0.0000 0.2500 0.5000 1 3.11881E-15 kpt; spin; max resid(k); each band: 1.03E-15 1.03E-15 3.12E-15 3.12E-15 2.59E-15 2.59E-15 1.85E-15 1.83E-15 -1.00E-01-1.00E-01 0.2500 0.2500 0.5000 1 6.21444E-15 kpt; spin; max resid(k); each band: 4.51E-16 4.51E-16 3.72E-15 3.72E-15 6.21E-15 6.21E-15 3.31E-15 3.31E-15 -1.00E-01-1.00E-01 0.5000 0.2500 0.5000 1 8.56063E-15 kpt; spin; max resid(k); each band: 1.19E-15 1.19E-15 5.60E-16 5.60E-16 1.72E-15 1.72E-15 8.56E-15 8.56E-15 -1.00E-01-1.00E-01 -0.2500 0.2500 0.5000 1 7.16867E-15 kpt; spin; max resid(k); each band: 5.65E-16 5.65E-16 5.39E-15 5.39E-15 7.17E-15 7.17E-15 6.94E-15 6.94E-15 -1.00E-01-1.00E-01 0.0000 0.5000 0.5000 1 9.90771E-15 kpt; spin; max resid(k); each band: 9.30E-16 9.30E-16 5.47E-15 5.47E-15 1.63E-15 1.63E-15 9.91E-15 9.91E-15 -1.00E-01-1.00E-01 0.2500 0.5000 0.5000 1 6.21444E-15 kpt; spin; max resid(k); each band: 4.51E-16 4.51E-16 3.72E-15 3.72E-15 6.21E-15 6.21E-15 3.31E-15 3.31E-15 -1.00E-01-1.00E-01 0.5000 0.5000 0.5000 1 8.36914E-15 kpt; spin; max resid(k); each band: 7.06E-16 7.06E-16 8.37E-15 8.37E-15 2.18E-15 2.18E-15 5.29E-15 5.29E-15 -1.00E-01-1.00E-01 -0.2500 0.5000 0.5000 1 6.21444E-15 kpt; spin; max resid(k); each band: 4.51E-16 4.51E-16 3.72E-15 3.72E-15 6.21E-15 6.21E-15 3.31E-15 3.31E-15 -1.00E-01-1.00E-01 0.0000 -0.2500 0.5000 1 3.11881E-15 kpt; spin; max resid(k); each band: 1.03E-15 1.03E-15 3.12E-15 3.12E-15 2.59E-15 2.59E-15 1.85E-15 1.83E-15 -1.00E-01-1.00E-01 0.2500 -0.2500 0.5000 1 7.16867E-15 kpt; spin; max resid(k); each band: 5.65E-16 5.65E-16 5.39E-15 5.39E-15 7.17E-15 7.17E-15 6.94E-15 6.94E-15 -1.00E-01-1.00E-01 0.5000 -0.2500 0.5000 1 8.56063E-15 kpt; spin; max resid(k); each band: 1.19E-15 1.19E-15 5.60E-16 5.60E-16 1.72E-15 1.72E-15 8.56E-15 8.56E-15 -1.00E-01-1.00E-01 -0.2500 -0.2500 0.5000 1 6.21444E-15 kpt; spin; max resid(k); each band: 4.51E-16 4.51E-16 3.72E-15 3.72E-15 6.21E-15 6.21E-15 3.31E-15 3.31E-15 -1.00E-01-1.00E-01 0.0000 0.0000 -0.2500 1 9.69885E-15 kpt; spin; max resid(k); each band: 3.39E-15 1.74E-15 4.11E-15 1.54E-15 3.91E-15 6.01E-16 9.70E-15 9.26E-16 -1.00E-01-1.00E-01 0.2500 0.0000 -0.2500 1 5.69092E-15 kpt; spin; max resid(k); each band: 2.98E-15 5.32E-15 1.72E-15 5.69E-15 1.75E-15 3.75E-15 2.99E-15 2.32E-15 -1.00E-01-1.00E-01 outwf : prtvol=0 or 1, do not print more k-points. dfpt_looppert : ek2= 2.7085768891E+01 f-sum rule ratio= 2.4303181815E+00 prteigrs : about to open file t90_1WF1_EIG Expectation of eigenvalue derivatives (hartree) for nkpt= 64 k points: (in case of degenerate eigenvalues, averaged derivative) kpt# 1, nband= 10, wtk= 0.01563, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 kpt# 2, nband= 10, wtk= 0.01563, kpt= 0.2500 0.0000 0.0000 (reduced coord) 0.22850 0.16672 0.17636 -0.50806 -0.32823 -0.54217 -0.10864 -0.20376 -0.16971 0.18090 kpt# 3, nband= 10, wtk= 0.01563, kpt= 0.5000 0.0000 0.0000 (reduced coord) -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 kpt# 4, nband= 10, wtk= 0.01563, kpt= -0.2500 0.0000 0.0000 (reduced coord) -0.22850 -0.16672 -0.17636 0.50806 0.32823 0.54217 0.10864 0.20376 0.16971 -0.18090 kpt# 5, nband= 10, wtk= 0.01563, kpt= 0.0000 0.2500 0.0000 (reduced coord) 0.45700 0.33344 0.35272 -1.01612 -0.65646 -1.08434 -0.21728 -0.40752 -0.33942 0.36179 kpt# 6, nband= 10, wtk= 0.01563, kpt= 0.2500 0.2500 0.0000 (reduced coord) 0.62472 -0.26714 -0.53855 0.51536 0.21474 -0.49721 -0.58258 -0.36669 -0.49199 0.52816 kpt# 7, nband= 10, wtk= 0.01563, kpt= 0.5000 0.2500 0.0000 (reduced coord) -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 kpt# 8, nband= 10, wtk= 0.01563, kpt= -0.2500 0.2500 0.0000 (reduced coord) 0.22850 0.16672 0.17636 -0.50806 -0.32823 -0.54217 -0.10864 -0.20376 -0.16971 0.18090 kpt# 9, nband= 10, wtk= 0.01563, kpt= 0.0000 0.5000 0.0000 (reduced coord) -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 kpt# 10, nband= 10, wtk= 0.01563, kpt= 0.2500 0.5000 0.0000 (reduced coord) -0.62472 0.26714 0.53855 -0.51536 -0.21474 0.49721 0.58258 0.36669 0.49199 -0.52816 kpt# 11, nband= 10, wtk= 0.01563, kpt= 0.5000 0.5000 0.0000 (reduced coord) -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 kpt# 12, nband= 10, wtk= 0.01563, kpt= -0.2500 0.5000 0.0000 (reduced coord) 0.62472 -0.26714 -0.53855 0.51536 0.21474 -0.49721 -0.58258 -0.36669 -0.49199 0.52816 kpt# 13, nband= 10, wtk= 0.01563, kpt= 0.0000 -0.2500 0.0000 (reduced coord) -0.45700 -0.33344 -0.35272 1.01612 0.65646 1.08434 0.21728 0.40752 0.33942 -0.36179 kpt# 14, nband= 10, wtk= 0.01563, kpt= 0.2500 -0.2500 0.0000 (reduced coord) -0.22850 -0.16672 -0.17636 0.50806 0.32823 0.54217 0.10864 0.20376 0.16971 -0.18090 kpt# 15, nband= 10, wtk= 0.01563, kpt= 0.5000 -0.2500 0.0000 (reduced coord) 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 kpt# 16, nband= 10, wtk= 0.01563, kpt= -0.2500 -0.2500 0.0000 (reduced coord) -0.62472 0.26714 0.53855 -0.51536 -0.21474 0.49721 0.58258 0.36669 0.49199 -0.52816 kpt# 17, nband= 10, wtk= 0.01563, kpt= 0.0000 0.0000 0.2500 (reduced coord) 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 kpt# 18, nband= 10, wtk= 0.01563, kpt= 0.2500 0.0000 0.2500 (reduced coord) 0.22526 0.20093 0.02103 -0.39431 -0.47159 -0.20810 -0.10783 -0.13884 -0.10199 -0.17814 kpt# 19, nband= 10, wtk= 0.01563, kpt= 0.5000 0.0000 0.2500 (reduced coord) -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 kpt# 20, nband= 10, wtk= 0.01563, kpt= -0.2500 0.0000 0.2500 (reduced coord) -0.22526 -0.20093 -0.02103 0.39431 0.47159 0.20810 0.10783 0.13884 0.10199 0.17814 kpt# 21, nband= 10, wtk= 0.01563, kpt= 0.0000 0.2500 0.2500 (reduced coord) 0.45052 0.40186 0.04205 -0.78862 -0.94318 -0.41619 -0.21565 -0.27768 -0.20397 -0.35629 kpt# 22, nband= 10, wtk= 0.01563, kpt= 0.2500 0.2500 0.2500 (reduced coord) 0.61642 0.48315 -0.53438 -0.38053 -0.39979 -0.51619 0.23292 -0.38083 -0.39924 0.49119 kpt# 23, nband= 10, wtk= 0.01563, kpt= 0.5000 0.2500 0.2500 (reduced coord) 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 kpt# 24, nband= 10, wtk= 0.01563, kpt= -0.2500 0.2500 0.2500 (reduced coord) 0.22526 0.20093 0.02103 -0.39431 -0.47159 -0.20810 -0.10783 -0.13884 -0.10199 -0.17814 kpt# 25, nband= 10, wtk= 0.01563, kpt= 0.0000 0.5000 0.2500 (reduced coord) -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 kpt# 26, nband= 10, wtk= 0.01563, kpt= 0.2500 0.5000 0.2500 (reduced coord) -0.61642 -0.48315 0.53438 0.38053 0.39979 0.51619 -0.23292 0.38083 0.39924 -0.49119 kpt# 27, nband= 10, wtk= 0.01563, kpt= 0.5000 0.5000 0.2500 (reduced coord) 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 kpt# 28, nband= 10, wtk= 0.01563, kpt= -0.2500 0.5000 0.2500 (reduced coord) 0.61642 0.48315 -0.53438 -0.38053 -0.39979 -0.51619 0.23292 -0.38083 -0.39924 0.49119 kpt# 29, nband= 10, wtk= 0.01563, kpt= 0.0000 -0.2500 0.2500 (reduced coord) -0.45052 -0.40186 -0.04205 0.78862 0.94318 0.41619 0.21565 0.27768 0.20397 0.35629 kpt# 30, nband= 10, wtk= 0.01563, kpt= 0.2500 -0.2500 0.2500 (reduced coord) -0.22526 -0.20093 -0.02103 0.39431 0.47159 0.20810 0.10783 0.13884 0.10199 0.17814 kpt# 31, nband= 10, wtk= 0.01563, kpt= 0.5000 -0.2500 0.2500 (reduced coord) 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 kpt# 32, nband= 10, wtk= 0.01563, kpt= -0.2500 -0.2500 0.2500 (reduced coord) -0.61642 -0.48315 0.53438 0.38053 0.39979 0.51619 -0.23292 0.38083 0.39924 -0.49119 kpt# 33, nband= 10, wtk= 0.01563, kpt= 0.0000 0.0000 0.5000 (reduced coord) 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 kpt# 34, nband= 10, wtk= 0.01563, kpt= 0.2500 0.0000 0.5000 (reduced coord) 0.21640 0.21640 -0.43108 -0.43108 0.01532 0.01532 -0.11228 -0.11228 -0.20849 -0.20849 kpt# 35, nband= 10, wtk= 0.01563, kpt= 0.5000 0.0000 0.5000 (reduced coord) -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 36, nband= 10, wtk= 0.01563, kpt= -0.2500 0.0000 0.5000 (reduced coord) -0.21640 -0.21640 0.43108 0.43108 -0.01532 -0.01532 0.11228 0.11228 0.20849 0.20849 kpt# 37, nband= 10, wtk= 0.01563, kpt= 0.0000 0.2500 0.5000 (reduced coord) 0.43280 0.43280 -0.86216 -0.86216 0.03065 0.03065 -0.22456 -0.22456 -0.41698 -0.41698 kpt# 38, nband= 10, wtk= 0.01563, kpt= 0.2500 0.2500 0.5000 (reduced coord) 0.58774 0.58774 -0.51051 -0.51051 -0.51925 -0.51925 0.44130 0.44130 -0.27587 -0.27587 kpt# 39, nband= 10, wtk= 0.01563, kpt= 0.5000 0.2500 0.5000 (reduced coord) 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 kpt# 40, nband= 10, wtk= 0.01563, kpt= -0.2500 0.2500 0.5000 (reduced coord) 0.21640 0.21640 -0.43108 -0.43108 0.01532 0.01532 -0.11228 -0.11228 -0.20849 -0.20849 kpt# 41, nband= 10, wtk= 0.01563, kpt= 0.0000 0.5000 0.5000 (reduced coord) -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 kpt# 42, nband= 10, wtk= 0.01563, kpt= 0.2500 0.5000 0.5000 (reduced coord) -0.58774 -0.58774 0.51051 0.51051 0.51925 0.51925 -0.44130 -0.44130 0.27587 0.27587 kpt# 43, nband= 10, wtk= 0.01563, kpt= 0.5000 0.5000 0.5000 (reduced coord) 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 44, nband= 10, wtk= 0.01563, kpt= -0.2500 0.5000 0.5000 (reduced coord) 0.58774 0.58774 -0.51051 -0.51051 -0.51925 -0.51925 0.44130 0.44130 -0.27587 -0.27587 kpt# 45, nband= 10, wtk= 0.01563, kpt= 0.0000 -0.2500 0.5000 (reduced coord) -0.43280 -0.43280 0.86216 0.86216 -0.03065 -0.03065 0.22456 0.22456 0.41698 0.41698 kpt# 46, nband= 10, wtk= 0.01563, kpt= 0.2500 -0.2500 0.5000 (reduced coord) -0.21640 -0.21640 0.43108 0.43108 -0.01532 -0.01532 0.11228 0.11228 0.20849 0.20849 kpt# 47, nband= 10, wtk= 0.01563, kpt= 0.5000 -0.2500 0.5000 (reduced coord) -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 kpt# 48, nband= 10, wtk= 0.01563, kpt= -0.2500 -0.2500 0.5000 (reduced coord) -0.58774 -0.58774 0.51051 0.51051 0.51925 0.51925 -0.44130 -0.44130 0.27587 0.27587 kpt# 49, nband= 10, wtk= 0.01563, kpt= 0.0000 0.0000 -0.2500 (reduced coord) -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 kpt# 50, nband= 10, wtk= 0.01563, kpt= 0.2500 0.0000 -0.2500 (reduced coord) 0.22526 0.20093 0.02103 -0.39431 -0.47159 -0.20810 -0.10783 -0.13884 -0.10199 -0.17814 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= 2.12168231E+00 eigvalue= 1.94258526E-01 local= -4.70848608E-01 4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs kin1= -6.58270366E+01 Hartree= 0.00000000E+00 xc= 0.00000000E+00 7,8,9: eventually, occupation + non-local contributions edocc= 3.03955194E+01 enl0= -4.06964534E-01 enl1= 2.15974239E+00 1-9 gives the relaxation energy (to be shifted if some occ is /=2.0) erelax= -3.18336471E+01 No Ewald or frozen-wf contrib.: the relaxation energy is the total one 2DEtotal= -0.3183364712E+02 Ha. Also 2DEtotal= -0.866237591517E+03 eV ( non-var. 2DEtotal : -3.1833647104E+01 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. -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t90o_DS1_WFK - newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 4 88 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 5 88 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 6 89 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 7 89 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 8 88 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 9 86 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 10 89 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 11 86 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 12 89 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 13 88 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 14 88 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 15 89 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 16 89 - newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 17 98 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 18 95 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 19 82 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 20 95 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 21 95 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 22 91 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 23 91 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 24 95 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 25 82 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 26 91 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 27 82 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 28 91 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 29 95 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 30 95 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 31 91 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 32 91 - newkpt: read input wf with ikpt,npw= 9 52, make ikpt,npw= 33 104 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 34 94 - newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 35 84 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 36 94 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 37 94 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 38 90 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 39 90 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 40 94 - newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 41 84 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 42 90 - newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 43 84 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 44 90 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 45 94 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 46 94 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 47 90 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 48 90 - newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 49 98 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 50 95 - newkpt : prtvol=0 or 1, do not print more k-points. -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t90o_DS1_WFK - newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 4 88 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 5 88 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 6 89 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 7 89 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 8 88 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 9 86 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 10 89 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 11 86 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 12 89 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 13 88 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 14 88 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 15 89 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 16 89 - newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 17 98 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 18 95 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 19 82 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 20 95 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 21 95 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 22 91 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 23 91 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 24 95 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 25 82 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 26 91 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 27 82 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 28 91 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 29 95 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 30 95 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 31 91 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 32 91 - newkpt: read input wf with ikpt,npw= 9 52, make ikpt,npw= 33 104 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 34 94 - newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 35 84 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 36 94 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 37 94 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 38 90 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 39 90 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 40 94 - newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 41 84 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 42 90 - newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 43 84 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 44 90 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 45 94 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 46 94 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 47 90 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 48 90 - newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 49 98 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 50 95 - newkpt : prtvol=0 or 1, do not print more k-points. dfpt_looppert : total number of electrons, from k and k+q fully or partially occupied states are 8.000000E+00 and 8.000000E+00. Initialisation of the first-order wave-functions : ireadwf= 0 P newkpt: treating 10 bands with npw= 97 for ikpt= 1 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 2 by node 0 P newkpt: treating 10 bands with npw= 86 for ikpt= 3 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 4 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 5 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 6 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 7 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 8 by node 0 P newkpt: treating 10 bands with npw= 86 for ikpt= 9 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 10 by node 0 P newkpt: treating 10 bands with npw= 86 for ikpt= 11 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 12 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 13 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 14 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 15 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 16 by node 0 P newkpt: treating 10 bands with npw= 98 for ikpt= 17 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 18 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 19 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 20 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 21 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 22 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 23 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 24 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 25 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 26 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 27 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 28 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 29 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 30 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 31 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 32 by node 0 P newkpt: treating 10 bands with npw= 104 for ikpt= 33 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 34 by node 0 P newkpt: treating 10 bands with npw= 84 for ikpt= 35 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 36 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 37 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 38 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 39 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 40 by node 0 P newkpt: treating 10 bands with npw= 84 for ikpt= 41 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 42 by node 0 P newkpt: treating 10 bands with npw= 84 for ikpt= 43 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 44 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 45 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 46 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 47 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 48 by node 0 P newkpt: treating 10 bands with npw= 98 for ikpt= 49 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 50 by node 0 newkpt: prtvol=0 or 1, do not print more k-points. iter 2DEtotal(Ha) deltaE(Ha) residm vres2 -ETOT 1 -10.018598552514 -1.002E+01 4.564E-03 0.000E+00 ETOT 2 -10.018662692245 -6.414E-05 6.295E-07 0.000E+00 ETOT 3 -10.018662708649 -1.640E-08 9.479E-10 0.000E+00 ETOT 4 -10.018662708659 -1.023E-11 9.003E-13 0.000E+00 ETOT 5 -10.018662708659 7.105E-15 9.971E-15 0.000E+00 At SCF step 5 max residual= 9.97E-15 < tolwfr= 1.00E-14 =>converged. ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= -2.0000E-02; max= 9.9710E-15 0.0000 0.0000 0.0000 1 8.26836E-15 kpt; spin; max resid(k); each band: 3.32E-15 1.55E-15 2.50E-15 8.27E-15 7.29E-15 3.82E-17 2.95E-15 2.89E-15 -1.00E-01-1.00E-01 0.2500 0.0000 0.0000 1 9.52317E-15 kpt; spin; max resid(k); each band: 9.39E-15 2.38E-15 4.53E-15 4.91E-16 4.29E-15 5.15E-15 5.96E-15 9.52E-15 -1.00E-01-1.00E-01 0.5000 0.0000 0.0000 1 9.97097E-15 kpt; spin; max resid(k); each band: 4.79E-15 2.30E-15 6.45E-15 9.97E-15 4.42E-15 3.37E-16 1.28E-15 1.06E-15 -1.00E-01-1.00E-01 -0.2500 0.0000 0.0000 1 9.52317E-15 kpt; spin; max resid(k); each band: 9.39E-15 2.38E-15 4.53E-15 4.91E-16 4.29E-15 5.15E-15 5.96E-15 9.52E-15 -1.00E-01-1.00E-01 0.0000 0.2500 0.0000 1 9.52318E-15 kpt; spin; max resid(k); each band: 9.39E-15 2.38E-15 4.53E-15 4.91E-16 4.29E-15 5.15E-15 5.96E-15 9.52E-15 -1.00E-01-1.00E-01 0.2500 0.2500 0.0000 1 7.97724E-15 kpt; spin; max resid(k); each band: 3.29E-16 1.40E-15 3.61E-16 4.60E-16 2.27E-15 3.04E-15 1.78E-15 7.98E-15 -1.00E-01-1.00E-01 0.5000 0.2500 0.0000 1 7.97724E-15 kpt; spin; max resid(k); each band: 3.29E-16 1.40E-15 3.61E-16 4.60E-16 2.27E-15 3.04E-15 1.78E-15 7.98E-15 -1.00E-01-1.00E-01 -0.2500 0.2500 0.0000 1 9.52318E-15 kpt; spin; max resid(k); each band: 9.39E-15 2.38E-15 4.53E-15 4.91E-16 4.29E-15 5.15E-15 5.96E-15 9.52E-15 -1.00E-01-1.00E-01 0.0000 0.5000 0.0000 1 9.97065E-15 kpt; spin; max resid(k); each band: 4.79E-15 2.30E-15 6.45E-15 9.97E-15 4.42E-15 3.37E-16 1.28E-15 1.06E-15 -1.00E-01-1.00E-01 0.2500 0.5000 0.0000 1 7.97724E-15 kpt; spin; max resid(k); each band: 3.29E-16 1.40E-15 3.61E-16 4.60E-16 2.27E-15 3.04E-15 1.78E-15 7.98E-15 -1.00E-01-1.00E-01 0.5000 0.5000 0.0000 1 9.97065E-15 kpt; spin; max resid(k); each band: 4.79E-15 2.30E-15 6.45E-15 9.97E-15 4.42E-15 3.37E-16 1.28E-15 1.06E-15 -1.00E-01-1.00E-01 -0.2500 0.5000 0.0000 1 7.97724E-15 kpt; spin; max resid(k); each band: 3.29E-16 1.40E-15 3.61E-16 4.60E-16 2.27E-15 3.04E-15 1.78E-15 7.98E-15 -1.00E-01-1.00E-01 0.0000 -0.2500 0.0000 1 9.52318E-15 kpt; spin; max resid(k); each band: 9.39E-15 2.38E-15 4.53E-15 4.91E-16 4.29E-15 5.15E-15 5.96E-15 9.52E-15 -1.00E-01-1.00E-01 0.2500 -0.2500 0.0000 1 9.52318E-15 kpt; spin; max resid(k); each band: 9.39E-15 2.38E-15 4.53E-15 4.91E-16 4.29E-15 5.15E-15 5.96E-15 9.52E-15 -1.00E-01-1.00E-01 0.5000 -0.2500 0.0000 1 7.97724E-15 kpt; spin; max resid(k); each band: 3.29E-16 1.40E-15 3.61E-16 4.60E-16 2.27E-15 3.04E-15 1.78E-15 7.98E-15 -1.00E-01-1.00E-01 -0.2500 -0.2500 0.0000 1 7.97724E-15 kpt; spin; max resid(k); each band: 3.29E-16 1.40E-15 3.61E-16 4.60E-16 2.27E-15 3.04E-15 1.78E-15 7.98E-15 -1.00E-01-1.00E-01 0.0000 0.0000 0.2500 1 9.82382E-15 kpt; spin; max resid(k); each band: 6.15E-15 4.38E-16 2.00E-15 9.49E-15 3.46E-15 2.46E-15 9.82E-15 9.37E-15 -1.00E-01-1.00E-01 0.2500 0.0000 0.2500 1 8.36105E-15 kpt; spin; max resid(k); each band: 2.11E-15 1.62E-15 1.34E-15 8.36E-15 3.44E-15 1.64E-15 7.18E-16 2.91E-15 -1.00E-01-1.00E-01 0.5000 0.0000 0.2500 1 4.51786E-15 kpt; spin; max resid(k); each band: 1.13E-15 3.65E-15 1.41E-15 1.55E-16 4.06E-15 1.45E-15 2.23E-15 4.52E-15 -1.00E-01-1.00E-01 -0.2500 0.0000 0.2500 1 8.36105E-15 kpt; spin; max resid(k); each band: 2.11E-15 1.62E-15 1.34E-15 8.36E-15 3.44E-15 1.64E-15 7.18E-16 2.91E-15 -1.00E-01-1.00E-01 0.0000 0.2500 0.2500 1 8.36105E-15 kpt; spin; max resid(k); each band: 2.11E-15 1.62E-15 1.34E-15 8.36E-15 3.44E-15 1.64E-15 7.18E-16 2.91E-15 -1.00E-01-1.00E-01 0.2500 0.2500 0.2500 1 8.76805E-15 kpt; spin; max resid(k); each band: 6.60E-15 5.83E-16 2.68E-15 1.95E-15 2.75E-15 4.64E-15 2.69E-15 8.77E-15 -1.00E-01-1.00E-01 0.5000 0.2500 0.2500 1 8.76805E-15 kpt; spin; max resid(k); each band: 6.60E-15 5.83E-16 2.68E-15 1.95E-15 2.75E-15 4.64E-15 2.69E-15 8.77E-15 -1.00E-01-1.00E-01 -0.2500 0.2500 0.2500 1 8.36105E-15 kpt; spin; max resid(k); each band: 2.11E-15 1.62E-15 1.34E-15 8.36E-15 3.44E-15 1.64E-15 7.18E-16 2.91E-15 -1.00E-01-1.00E-01 0.0000 0.5000 0.2500 1 4.51786E-15 kpt; spin; max resid(k); each band: 1.13E-15 3.65E-15 1.41E-15 1.55E-16 4.06E-15 1.45E-15 2.23E-15 4.52E-15 -1.00E-01-1.00E-01 0.2500 0.5000 0.2500 1 8.76805E-15 kpt; spin; max resid(k); each band: 6.60E-15 5.83E-16 2.68E-15 1.95E-15 2.75E-15 4.64E-15 2.69E-15 8.77E-15 -1.00E-01-1.00E-01 0.5000 0.5000 0.2500 1 4.51786E-15 kpt; spin; max resid(k); each band: 1.13E-15 3.65E-15 1.41E-15 1.55E-16 4.06E-15 1.45E-15 2.23E-15 4.52E-15 -1.00E-01-1.00E-01 -0.2500 0.5000 0.2500 1 8.76805E-15 kpt; spin; max resid(k); each band: 6.60E-15 5.83E-16 2.68E-15 1.95E-15 2.75E-15 4.64E-15 2.69E-15 8.77E-15 -1.00E-01-1.00E-01 0.0000 -0.2500 0.2500 1 8.36105E-15 kpt; spin; max resid(k); each band: 2.11E-15 1.62E-15 1.34E-15 8.36E-15 3.44E-15 1.64E-15 7.18E-16 2.91E-15 -1.00E-01-1.00E-01 0.2500 -0.2500 0.2500 1 8.36105E-15 kpt; spin; max resid(k); each band: 2.11E-15 1.62E-15 1.34E-15 8.36E-15 3.44E-15 1.64E-15 7.18E-16 2.91E-15 -1.00E-01-1.00E-01 0.5000 -0.2500 0.2500 1 8.76805E-15 kpt; spin; max resid(k); each band: 6.60E-15 5.83E-16 2.68E-15 1.95E-15 2.75E-15 4.64E-15 2.69E-15 8.77E-15 -1.00E-01-1.00E-01 -0.2500 -0.2500 0.2500 1 8.76805E-15 kpt; spin; max resid(k); each band: 6.60E-15 5.83E-16 2.68E-15 1.95E-15 2.75E-15 4.64E-15 2.69E-15 8.77E-15 -1.00E-01-1.00E-01 0.0000 0.0000 0.5000 1 9.17528E-15 kpt; spin; max resid(k); each band: 9.01E-15 9.01E-15 7.65E-16 7.65E-16 8.21E-15 8.32E-15 9.18E-15 7.87E-15 -1.00E-01-1.00E-01 0.2500 0.0000 0.5000 1 8.36200E-15 kpt; spin; max resid(k); each band: 1.11E-15 1.11E-15 1.14E-15 1.14E-15 4.29E-15 4.29E-15 8.36E-15 1.88E-15 -1.00E-01-1.00E-01 0.5000 0.0000 0.5000 1 5.41800E-15 kpt; spin; max resid(k); each band: 5.42E-15 5.42E-15 1.86E-15 1.86E-15 3.00E-15 3.00E-15 8.78E-16 8.58E-16 -1.00E-01-1.00E-01 -0.2500 0.0000 0.5000 1 8.36200E-15 kpt; spin; max resid(k); each band: 1.11E-15 1.11E-15 1.14E-15 1.14E-15 4.29E-15 4.29E-15 8.36E-15 1.88E-15 -1.00E-01-1.00E-01 0.0000 0.2500 0.5000 1 8.36194E-15 kpt; spin; max resid(k); each band: 1.11E-15 1.11E-15 1.14E-15 1.14E-15 4.29E-15 4.29E-15 8.36E-15 1.88E-15 -1.00E-01-1.00E-01 0.2500 0.2500 0.5000 1 2.28085E-15 kpt; spin; max resid(k); each band: 7.55E-16 7.55E-16 1.71E-15 1.71E-15 1.74E-15 1.74E-15 2.28E-15 2.28E-15 -1.00E-01-1.00E-01 0.5000 0.2500 0.5000 1 2.28085E-15 kpt; spin; max resid(k); each band: 7.55E-16 7.55E-16 1.71E-15 1.71E-15 1.74E-15 1.74E-15 2.28E-15 2.28E-15 -1.00E-01-1.00E-01 -0.2500 0.2500 0.5000 1 8.36189E-15 kpt; spin; max resid(k); each band: 1.11E-15 1.11E-15 1.14E-15 1.14E-15 4.29E-15 4.29E-15 8.36E-15 1.88E-15 -1.00E-01-1.00E-01 0.0000 0.5000 0.5000 1 5.41800E-15 kpt; spin; max resid(k); each band: 5.42E-15 5.42E-15 1.86E-15 1.86E-15 3.00E-15 3.00E-15 8.78E-16 8.58E-16 -1.00E-01-1.00E-01 0.2500 0.5000 0.5000 1 2.28085E-15 kpt; spin; max resid(k); each band: 7.55E-16 7.55E-16 1.71E-15 1.71E-15 1.74E-15 1.74E-15 2.28E-15 2.28E-15 -1.00E-01-1.00E-01 0.5000 0.5000 0.5000 1 5.41800E-15 kpt; spin; max resid(k); each band: 5.42E-15 5.42E-15 1.86E-15 1.86E-15 3.00E-15 3.00E-15 8.78E-16 8.58E-16 -1.00E-01-1.00E-01 -0.2500 0.5000 0.5000 1 2.28085E-15 kpt; spin; max resid(k); each band: 7.55E-16 7.55E-16 1.71E-15 1.71E-15 1.74E-15 1.74E-15 2.28E-15 2.28E-15 -1.00E-01-1.00E-01 0.0000 -0.2500 0.5000 1 8.36194E-15 kpt; spin; max resid(k); each band: 1.11E-15 1.11E-15 1.14E-15 1.14E-15 4.29E-15 4.29E-15 8.36E-15 1.88E-15 -1.00E-01-1.00E-01 0.2500 -0.2500 0.5000 1 8.36189E-15 kpt; spin; max resid(k); each band: 1.11E-15 1.11E-15 1.14E-15 1.14E-15 4.29E-15 4.29E-15 8.36E-15 1.88E-15 -1.00E-01-1.00E-01 0.5000 -0.2500 0.5000 1 2.28085E-15 kpt; spin; max resid(k); each band: 7.55E-16 7.55E-16 1.71E-15 1.71E-15 1.74E-15 1.74E-15 2.28E-15 2.28E-15 -1.00E-01-1.00E-01 -0.2500 -0.2500 0.5000 1 2.28085E-15 kpt; spin; max resid(k); each band: 7.55E-16 7.55E-16 1.71E-15 1.71E-15 1.74E-15 1.74E-15 2.28E-15 2.28E-15 -1.00E-01-1.00E-01 0.0000 0.0000 -0.2500 1 9.82377E-15 kpt; spin; max resid(k); each band: 6.15E-15 4.38E-16 2.00E-15 9.49E-15 3.46E-15 2.46E-15 9.82E-15 9.37E-15 -1.00E-01-1.00E-01 0.2500 0.0000 -0.2500 1 8.36105E-15 kpt; spin; max resid(k); each band: 2.11E-15 1.62E-15 1.34E-15 8.36E-15 3.44E-15 1.64E-15 7.18E-16 2.91E-15 -1.00E-01-1.00E-01 outwf : prtvol=0 or 1, do not print more k-points. dfpt_looppert : ek2= 8.0569393989E+00 f-sum rule ratio= 2.4595764385E+00 prteigrs : about to open file t90_1WF1_EIG Expectation of eigenvalue derivatives (hartree) for nkpt= 64 k points: (in case of degenerate eigenvalues, averaged derivative) kpt# 1, nband= 10, wtk= 0.01563, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 kpt# 2, nband= 10, wtk= 0.01563, kpt= 0.2500 0.0000 0.0000 (reduced coord) -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 kpt# 3, nband= 10, wtk= 0.01563, kpt= 0.5000 0.0000 0.0000 (reduced coord) 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 kpt# 4, nband= 10, wtk= 0.01563, kpt= -0.2500 0.0000 0.0000 (reduced coord) 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 kpt# 5, nband= 10, wtk= 0.01563, kpt= 0.0000 0.2500 0.0000 (reduced coord) -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 kpt# 6, nband= 10, wtk= 0.01563, kpt= 0.2500 0.2500 0.0000 (reduced coord) -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 kpt# 7, nband= 10, wtk= 0.01563, kpt= 0.5000 0.2500 0.0000 (reduced coord) 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 kpt# 8, nband= 10, wtk= 0.01563, kpt= -0.2500 0.2500 0.0000 (reduced coord) 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 kpt# 9, nband= 10, wtk= 0.01563, kpt= 0.0000 0.5000 0.0000 (reduced coord) -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 kpt# 10, nband= 10, wtk= 0.01563, kpt= 0.2500 0.5000 0.0000 (reduced coord) 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 kpt# 11, nband= 10, wtk= 0.01563, kpt= 0.5000 0.5000 0.0000 (reduced coord) 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 kpt# 12, nband= 10, wtk= 0.01563, kpt= -0.2500 0.5000 0.0000 (reduced coord) -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 kpt# 13, nband= 10, wtk= 0.01563, kpt= 0.0000 -0.2500 0.0000 (reduced coord) 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 kpt# 14, nband= 10, wtk= 0.01563, kpt= 0.2500 -0.2500 0.0000 (reduced coord) -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 kpt# 15, nband= 10, wtk= 0.01563, kpt= 0.5000 -0.2500 0.0000 (reduced coord) -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 kpt# 16, nband= 10, wtk= 0.01563, kpt= -0.2500 -0.2500 0.0000 (reduced coord) 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 kpt# 17, nband= 10, wtk= 0.01563, kpt= 0.0000 0.0000 0.2500 (reduced coord) 0.14075 -0.37768 0.54438 -0.60336 0.03675 0.03675 -0.07468 -0.07468 0.00650 0.00240 kpt# 18, nband= 10, wtk= 0.01563, kpt= 0.2500 0.0000 0.2500 (reduced coord) 0.13449 -0.35838 0.42531 0.17925 -0.25282 -0.07417 0.07202 -0.19324 -0.25913 -0.06437 kpt# 19, nband= 10, wtk= 0.01563, kpt= 0.5000 0.0000 0.2500 (reduced coord) 0.10690 0.12624 -0.30604 -0.31718 0.32552 0.42001 0.06641 -0.15140 -0.36901 0.24143 kpt# 20, nband= 10, wtk= 0.01563, kpt= -0.2500 0.0000 0.2500 (reduced coord) 0.13449 -0.35838 0.42531 0.17925 -0.25282 -0.07417 0.07202 -0.19324 -0.25913 -0.06437 kpt# 21, nband= 10, wtk= 0.01563, kpt= 0.0000 0.2500 0.2500 (reduced coord) 0.13449 -0.35838 0.42531 0.17925 -0.25282 -0.07417 0.07202 -0.19324 -0.25913 -0.06437 kpt# 22, nband= 10, wtk= 0.01563, kpt= 0.2500 0.2500 0.2500 (reduced coord) 0.12305 -0.29317 0.09617 0.08440 -0.19751 -0.25703 0.42798 0.46785 0.38802 -0.51724 kpt# 23, nband= 10, wtk= 0.01563, kpt= 0.5000 0.2500 0.2500 (reduced coord) 0.12305 -0.29317 0.09617 0.08440 -0.19751 -0.25703 0.42798 0.46785 0.38802 -0.51724 kpt# 24, nband= 10, wtk= 0.01563, kpt= -0.2500 0.2500 0.2500 (reduced coord) 0.13449 -0.35838 0.42531 0.17925 -0.25282 -0.07417 0.07202 -0.19324 -0.25913 -0.06437 kpt# 25, nband= 10, wtk= 0.01563, kpt= 0.0000 0.5000 0.2500 (reduced coord) 0.10690 0.12624 -0.30604 -0.31718 0.32552 0.42001 0.06641 -0.15140 -0.36901 0.24143 kpt# 26, nband= 10, wtk= 0.01563, kpt= 0.2500 0.5000 0.2500 (reduced coord) 0.12305 -0.29317 0.09617 0.08440 -0.19751 -0.25703 0.42798 0.46785 0.38802 -0.51724 kpt# 27, nband= 10, wtk= 0.01563, kpt= 0.5000 0.5000 0.2500 (reduced coord) 0.10690 0.12624 -0.30604 -0.31718 0.32552 0.42001 0.06641 -0.15140 -0.36901 0.24143 kpt# 28, nband= 10, wtk= 0.01563, kpt= -0.2500 0.5000 0.2500 (reduced coord) 0.12305 -0.29317 0.09617 0.08440 -0.19751 -0.25703 0.42798 0.46785 0.38802 -0.51724 kpt# 29, nband= 10, wtk= 0.01563, kpt= 0.0000 -0.2500 0.2500 (reduced coord) 0.13449 -0.35838 0.42531 0.17925 -0.25282 -0.07417 0.07202 -0.19324 -0.25913 -0.06437 kpt# 30, nband= 10, wtk= 0.01563, kpt= 0.2500 -0.2500 0.2500 (reduced coord) 0.13449 -0.35838 0.42531 0.17925 -0.25282 -0.07417 0.07202 -0.19324 -0.25913 -0.06437 kpt# 31, nband= 10, wtk= 0.01563, kpt= 0.5000 -0.2500 0.2500 (reduced coord) 0.12305 -0.29317 0.09617 0.08440 -0.19751 -0.25703 0.42798 0.46785 0.38802 -0.51724 kpt# 32, nband= 10, wtk= 0.01563, kpt= -0.2500 -0.2500 0.2500 (reduced coord) 0.12305 -0.29317 0.09617 0.08440 -0.19751 -0.25703 0.42798 0.46785 0.38802 -0.51724 kpt# 33, nband= 10, wtk= 0.01563, kpt= 0.0000 0.0000 0.5000 (reduced coord) 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 kpt# 34, nband= 10, wtk= 0.01563, kpt= 0.2500 0.0000 0.5000 (reduced coord) -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 kpt# 35, nband= 10, wtk= 0.01563, kpt= 0.5000 0.0000 0.5000 (reduced coord) 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 36, nband= 10, wtk= 0.01563, kpt= -0.2500 0.0000 0.5000 (reduced coord) 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 37, nband= 10, wtk= 0.01563, kpt= 0.0000 0.2500 0.5000 (reduced coord) -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 kpt# 38, nband= 10, wtk= 0.01563, kpt= 0.2500 0.2500 0.5000 (reduced coord) -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 kpt# 39, nband= 10, wtk= 0.01563, kpt= 0.5000 0.2500 0.5000 (reduced coord) 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 kpt# 40, nband= 10, wtk= 0.01563, kpt= -0.2500 0.2500 0.5000 (reduced coord) 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 41, nband= 10, wtk= 0.01563, kpt= 0.0000 0.5000 0.5000 (reduced coord) -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 kpt# 42, nband= 10, wtk= 0.01563, kpt= 0.2500 0.5000 0.5000 (reduced coord) 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 kpt# 43, nband= 10, wtk= 0.01563, kpt= 0.5000 0.5000 0.5000 (reduced coord) -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 44, nband= 10, wtk= 0.01563, kpt= -0.2500 0.5000 0.5000 (reduced coord) -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 kpt# 45, nband= 10, wtk= 0.01563, kpt= 0.0000 -0.2500 0.5000 (reduced coord) 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 46, nband= 10, wtk= 0.01563, kpt= 0.2500 -0.2500 0.5000 (reduced coord) -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 kpt# 47, nband= 10, wtk= 0.01563, kpt= 0.5000 -0.2500 0.5000 (reduced coord) -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 kpt# 48, nband= 10, wtk= 0.01563, kpt= -0.2500 -0.2500 0.5000 (reduced coord) 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 kpt# 49, nband= 10, wtk= 0.01563, kpt= 0.0000 0.0000 -0.2500 (reduced coord) -0.14075 0.37768 -0.54438 0.60336 -0.03675 -0.03675 0.07468 0.07468 -0.00650 -0.00240 kpt# 50, nband= 10, wtk= 0.01563, kpt= 0.2500 0.0000 -0.2500 (reduced coord) -0.13449 0.35838 -0.42531 -0.17925 0.25282 0.07417 -0.07202 0.19324 0.25913 0.06437 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= 7.53587244E-01 eigvalue= 6.64005753E-02 local= -1.92487807E-01 4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs kin1= -1.98166583E+01 Hartree= 0.00000000E+00 xc= 0.00000000E+00 7,8,9: eventually, occupation + non-local contributions edocc= 9.52684244E+00 enl0= -1.35679759E-01 enl1= -2.20667091E-01 1-9 gives the relaxation energy (to be shifted if some occ is /=2.0) erelax= -1.00186627E+01 No Ewald or frozen-wf contrib.: the relaxation energy is the total one 2DEtotal= -0.1001866271E+02 Ha. Also 2DEtotal= -0.272621676729E+03 eV ( non-var. 2DEtotal : -1.0018662701E+01 Ha) ================================================================================ ---- first-order wavefunction calculations are completed ---- respfn : d/dk was computed, but no 2DTE, so no DDB output. ================================================================================ == DATASET 7 ================================================================== - nproc = 1 mkfilename : getwfk/=0, take file _WFK from output of DATASET 1. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 5.5762039 0.0000000 0.0000000 G(1)= 0.1793335 0.1035382 0.0000000 R(2)= -2.7881019 4.8291342 0.0000000 G(2)= 0.0000000 0.2070765 0.0000000 R(3)= 0.0000000 0.0000000 8.8543118 G(3)= 0.0000000 0.0000000 0.1129393 Unit cell volume ucvol= 2.3843101E+02 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 10 10 16 ecut(hartree)= 4.000 => boxcut(ratio)= 2.00513 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t90o_DS1_WFK - newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 49 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 43 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 4 88 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 5 88 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 6 89 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 7 89 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 8 88 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 9 43 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 10 89 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 11 43 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 12 89 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 13 88 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 14 88 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 15 89 - newkpt: read input wf with ikpt,npw= 4 89, make ikpt,npw= 16 89 - newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 17 98 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 18 95 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 19 82 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 20 95 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 21 95 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 22 91 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 23 91 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 24 95 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 25 82 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 26 91 - newkpt: read input wf with ikpt,npw= 7 82, make ikpt,npw= 27 82 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 28 91 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 29 95 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 30 95 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 31 91 - newkpt: read input wf with ikpt,npw= 8 91, make ikpt,npw= 32 91 - newkpt: read input wf with ikpt,npw= 9 52, make ikpt,npw= 33 52 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 34 94 - newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 35 42 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 36 94 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 37 94 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 38 90 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 39 90 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 40 94 - newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 41 42 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 42 90 - newkpt: read input wf with ikpt,npw= 11 42, make ikpt,npw= 43 42 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 44 90 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 45 94 - newkpt: read input wf with ikpt,npw= 10 94, make ikpt,npw= 46 94 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 47 90 - newkpt: read input wf with ikpt,npw= 12 90, make ikpt,npw= 48 90 - newkpt: read input wf with ikpt,npw= 5 98, make ikpt,npw= 49 98 - newkpt: read input wf with ikpt,npw= 6 95, make ikpt,npw= 50 95 - newkpt : prtvol=0 or 1, do not print more k-points. _setup2: Arith. and geom. avg. npw (full set) are 90.578 90.463 ================================================================================ iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -6.9237355200947 -6.924E+00 9.987E-15 3.623E-13 At SCF step 1 max residual= 9.99E-15 < tolwfr= 1.00E-14 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -3.56957436E-03 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.56957436E-03 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.12770258E-03 sigma(2 1)= 0.00000000E+00 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 2.7897E-14; max= 1.4120E-11 0.0000 0.0000 0.0000 1 1.41202E-11 kpt; spin; max resid(k); each band: 5.02E-16 2.28E-15 2.21E-15 2.33E-15 3.49E-15 1.57E-15 6.01E-15 3.91E-15 1.41E-11 7.99E-15 0.2500 0.0000 0.0000 1 8.69154E-15 kpt; spin; max resid(k); each band: 1.93E-15 1.73E-15 1.59E-15 2.26E-15 3.23E-15 8.26E-15 9.32E-16 3.28E-15 1.74E-15 8.69E-15 0.5000 0.0000 0.0000 1 9.03798E-15 kpt; spin; max resid(k); each band: 9.04E-15 1.78E-15 3.30E-16 1.48E-15 5.42E-16 1.98E-15 3.18E-15 6.78E-15 2.05E-15 3.28E-15 -0.2500 0.0000 0.0000 1 8.70356E-15 kpt; spin; max resid(k); each band: 1.93E-15 1.73E-15 1.60E-15 2.27E-15 3.24E-15 8.26E-15 9.35E-16 3.28E-15 1.75E-15 8.70E-15 0.0000 0.2500 0.0000 1 8.70377E-15 kpt; spin; max resid(k); each band: 1.93E-15 1.73E-15 1.60E-15 2.27E-15 3.24E-15 8.26E-15 9.36E-16 3.28E-15 1.75E-15 8.70E-15 0.2500 0.2500 0.0000 1 9.48614E-15 kpt; spin; max resid(k); each band: 9.74E-16 9.49E-15 1.18E-15 6.48E-16 1.05E-15 1.42E-15 5.52E-15 8.68E-16 9.29E-15 7.75E-15 0.5000 0.2500 0.0000 1 9.48602E-15 kpt; spin; max resid(k); each band: 9.74E-16 9.49E-15 1.18E-15 6.48E-16 1.05E-15 1.42E-15 5.52E-15 8.68E-16 9.29E-15 7.75E-15 -0.2500 0.2500 0.0000 1 8.69195E-15 kpt; spin; max resid(k); each band: 1.93E-15 1.73E-15 1.59E-15 2.26E-15 3.23E-15 8.26E-15 9.32E-16 3.28E-15 1.74E-15 8.69E-15 0.0000 0.5000 0.0000 1 9.02233E-15 kpt; spin; max resid(k); each band: 9.02E-15 1.80E-15 3.30E-16 1.48E-15 5.43E-16 1.99E-15 3.18E-15 6.78E-15 2.06E-15 3.28E-15 0.2500 0.5000 0.0000 1 9.48921E-15 kpt; spin; max resid(k); each band: 9.75E-16 9.49E-15 1.19E-15 6.48E-16 1.06E-15 1.42E-15 5.52E-15 8.75E-16 9.29E-15 7.75E-15 0.5000 0.5000 0.0000 1 9.02232E-15 kpt; spin; max resid(k); each band: 9.02E-15 1.80E-15 3.30E-16 1.48E-15 5.43E-16 1.99E-15 3.18E-15 6.78E-15 2.06E-15 3.28E-15 -0.2500 0.5000 0.0000 1 9.48614E-15 kpt; spin; max resid(k); each band: 9.74E-16 9.49E-15 1.18E-15 6.48E-16 1.05E-15 1.42E-15 5.52E-15 8.68E-16 9.29E-15 7.75E-15 0.0000 -0.2500 0.0000 1 8.69175E-15 kpt; spin; max resid(k); each band: 1.93E-15 1.73E-15 1.59E-15 2.26E-15 3.23E-15 8.26E-15 9.32E-16 3.28E-15 1.74E-15 8.69E-15 0.2500 -0.2500 0.0000 1 8.70396E-15 kpt; spin; max resid(k); each band: 1.93E-15 1.73E-15 1.60E-15 2.27E-15 3.24E-15 8.26E-15 9.35E-16 3.28E-15 1.75E-15 8.70E-15 0.5000 -0.2500 0.0000 1 9.48910E-15 kpt; spin; max resid(k); each band: 9.75E-16 9.49E-15 1.19E-15 6.48E-16 1.06E-15 1.42E-15 5.52E-15 8.75E-16 9.29E-15 7.75E-15 -0.2500 -0.2500 0.0000 1 9.48921E-15 kpt; spin; max resid(k); each band: 9.75E-16 9.49E-15 1.19E-15 6.48E-16 1.06E-15 1.42E-15 5.52E-15 8.75E-16 9.29E-15 7.75E-15 0.0000 0.0000 0.2500 1 8.87318E-13 kpt; spin; max resid(k); each band: 5.38E-16 1.57E-15 1.29E-15 5.80E-16 9.59E-16 8.85E-16 5.02E-15 4.87E-15 2.63E-15 8.87E-13 0.2500 0.0000 0.2500 1 9.98299E-15 kpt; spin; max resid(k); each band: 1.36E-15 9.44E-16 1.33E-15 2.77E-15 1.74E-15 3.18E-15 9.98E-15 9.36E-15 3.34E-15 4.93E-15 0.5000 0.0000 0.2500 1 8.94033E-15 kpt; spin; max resid(k); each band: 2.01E-15 7.82E-15 4.57E-15 8.94E-15 1.08E-15 8.97E-16 8.52E-16 3.05E-15 2.43E-15 3.80E-15 -0.2500 0.0000 0.2500 1 9.98708E-15 kpt; spin; max resid(k); each band: 1.37E-15 9.48E-16 1.34E-15 2.78E-15 1.74E-15 3.18E-15 9.99E-15 9.36E-15 3.35E-15 4.93E-15 0.0000 0.2500 0.2500 1 9.98714E-15 kpt; spin; max resid(k); each band: 1.37E-15 9.48E-16 1.34E-15 2.78E-15 1.74E-15 3.18E-15 9.99E-15 9.36E-15 3.35E-15 4.93E-15 0.2500 0.2500 0.2500 1 9.93159E-15 kpt; spin; max resid(k); each band: 1.16E-15 1.68E-15 1.23E-15 8.80E-16 5.20E-15 6.26E-15 8.43E-16 1.03E-15 9.93E-15 4.65E-15 0.5000 0.2500 0.2500 1 9.93757E-15 kpt; spin; max resid(k); each band: 1.16E-15 1.68E-15 1.23E-15 8.82E-16 5.20E-15 6.26E-15 8.47E-16 1.04E-15 9.94E-15 4.66E-15 -0.2500 0.2500 0.2500 1 9.98299E-15 kpt; spin; max resid(k); each band: 1.36E-15 9.44E-16 1.33E-15 2.77E-15 1.74E-15 3.18E-15 9.98E-15 9.36E-15 3.34E-15 4.93E-15 0.0000 0.5000 0.2500 1 8.94482E-15 kpt; spin; max resid(k); each band: 2.01E-15 7.82E-15 4.57E-15 8.94E-15 1.09E-15 8.99E-16 8.52E-16 3.05E-15 2.43E-15 3.81E-15 0.2500 0.5000 0.2500 1 9.93159E-15 kpt; spin; max resid(k); each band: 1.16E-15 1.68E-15 1.23E-15 8.80E-16 5.20E-15 6.26E-15 8.43E-16 1.03E-15 9.93E-15 4.65E-15 0.5000 0.5000 0.2500 1 8.94485E-15 kpt; spin; max resid(k); each band: 2.01E-15 7.82E-15 4.57E-15 8.94E-15 1.09E-15 8.99E-16 8.52E-16 3.05E-15 2.43E-15 3.81E-15 -0.2500 0.5000 0.2500 1 9.93159E-15 kpt; spin; max resid(k); each band: 1.16E-15 1.68E-15 1.23E-15 8.80E-16 5.20E-15 6.26E-15 8.43E-16 1.03E-15 9.93E-15 4.65E-15 0.0000 -0.2500 0.2500 1 9.98308E-15 kpt; spin; max resid(k); each band: 1.36E-15 9.44E-16 1.33E-15 2.77E-15 1.74E-15 3.18E-15 9.98E-15 9.36E-15 3.34E-15 4.93E-15 0.2500 -0.2500 0.2500 1 9.98708E-15 kpt; spin; max resid(k); each band: 1.37E-15 9.48E-16 1.34E-15 2.78E-15 1.74E-15 3.18E-15 9.99E-15 9.36E-15 3.35E-15 4.93E-15 0.5000 -0.2500 0.2500 1 9.93757E-15 kpt; spin; max resid(k); each band: 1.16E-15 1.68E-15 1.23E-15 8.82E-16 5.20E-15 6.26E-15 8.47E-16 1.04E-15 9.94E-15 4.66E-15 -0.2500 -0.2500 0.2500 1 9.93766E-15 kpt; spin; max resid(k); each band: 1.16E-15 1.68E-15 1.23E-15 8.82E-16 5.20E-15 6.26E-15 8.47E-16 1.04E-15 9.94E-15 4.66E-15 0.0000 0.0000 0.5000 1 2.90059E-15 kpt; spin; max resid(k); each band: 2.14E-16 2.14E-16 2.34E-15 2.34E-15 2.90E-15 2.75E-15 2.48E-15 2.49E-15 2.37E-15 2.33E-15 0.2500 0.0000 0.5000 1 3.55656E-15 kpt; spin; max resid(k); each band: 1.48E-15 1.48E-15 1.11E-15 1.11E-15 1.23E-15 1.23E-15 3.52E-15 3.56E-15 2.98E-15 2.98E-15 0.5000 0.0000 0.5000 1 1.32736E-15 kpt; spin; max resid(k); each band: 7.81E-16 7.81E-16 1.03E-15 1.03E-15 1.30E-15 1.30E-15 1.06E-15 1.32E-15 1.33E-15 1.33E-15 -0.2500 0.0000 0.5000 1 3.60781E-15 kpt; spin; max resid(k); each band: 1.50E-15 1.46E-15 1.10E-15 1.12E-15 1.23E-15 1.25E-15 3.61E-15 3.56E-15 2.93E-15 3.04E-15 0.0000 0.2500 0.5000 1 3.60781E-15 kpt; spin; max resid(k); each band: 1.50E-15 1.46E-15 1.10E-15 1.12E-15 1.23E-15 1.25E-15 3.61E-15 3.56E-15 2.93E-15 3.04E-15 0.2500 0.2500 0.5000 1 3.28651E-15 kpt; spin; max resid(k); each band: 1.22E-15 1.22E-15 3.29E-15 3.29E-15 9.05E-16 9.05E-16 1.50E-15 1.50E-15 2.75E-15 2.75E-15 0.5000 0.2500 0.5000 1 3.28651E-15 kpt; spin; max resid(k); each band: 1.22E-15 1.22E-15 3.29E-15 3.29E-15 9.05E-16 9.05E-16 1.50E-15 1.50E-15 2.75E-15 2.75E-15 -0.2500 0.2500 0.5000 1 3.55655E-15 kpt; spin; max resid(k); each band: 1.48E-15 1.48E-15 1.11E-15 1.11E-15 1.23E-15 1.23E-15 3.52E-15 3.56E-15 2.98E-15 2.98E-15 0.0000 0.5000 0.5000 1 1.33935E-15 kpt; spin; max resid(k); each band: 7.78E-16 7.84E-16 1.00E-15 1.07E-15 1.28E-15 1.33E-15 1.04E-15 1.34E-15 1.32E-15 1.34E-15 0.2500 0.5000 0.5000 1 3.29752E-15 kpt; spin; max resid(k); each band: 1.22E-15 1.22E-15 3.30E-15 3.28E-15 9.05E-16 9.06E-16 1.49E-15 1.51E-15 2.78E-15 2.74E-15 0.5000 0.5000 0.5000 1 1.33929E-15 kpt; spin; max resid(k); each band: 7.78E-16 7.84E-16 1.00E-15 1.07E-15 1.28E-15 1.33E-15 1.04E-15 1.34E-15 1.32E-15 1.34E-15 -0.2500 0.5000 0.5000 1 3.28651E-15 kpt; spin; max resid(k); each band: 1.22E-15 1.22E-15 3.29E-15 3.29E-15 9.05E-16 9.05E-16 1.50E-15 1.50E-15 2.75E-15 2.75E-15 0.0000 -0.2500 0.5000 1 3.55665E-15 kpt; spin; max resid(k); each band: 1.48E-15 1.48E-15 1.11E-15 1.11E-15 1.23E-15 1.23E-15 3.52E-15 3.56E-15 2.98E-15 2.98E-15 0.2500 -0.2500 0.5000 1 3.60786E-15 kpt; spin; max resid(k); each band: 1.50E-15 1.46E-15 1.10E-15 1.12E-15 1.23E-15 1.25E-15 3.61E-15 3.56E-15 2.93E-15 3.04E-15 0.5000 -0.2500 0.5000 1 3.29751E-15 kpt; spin; max resid(k); each band: 1.22E-15 1.22E-15 3.30E-15 3.28E-15 9.05E-16 9.06E-16 1.49E-15 1.51E-15 2.78E-15 2.74E-15 -0.2500 -0.2500 0.5000 1 3.29752E-15 kpt; spin; max resid(k); each band: 1.22E-15 1.22E-15 3.30E-15 3.28E-15 9.05E-16 9.06E-16 1.49E-15 1.51E-15 2.78E-15 2.74E-15 0.0000 0.0000 -0.2500 1 8.87303E-13 kpt; spin; max resid(k); each band: 5.61E-16 1.57E-15 1.30E-15 5.89E-16 9.61E-16 8.87E-16 5.03E-15 4.88E-15 2.63E-15 8.87E-13 0.2500 0.0000 -0.2500 1 9.98302E-15 kpt; spin; max resid(k); each band: 1.36E-15 9.44E-16 1.33E-15 2.77E-15 1.74E-15 3.18E-15 9.98E-15 9.36E-15 3.34E-15 4.93E-15 outwf : prtvol=0 or 1, do not print more k-points. reduced coordinates (array xred) for 2 atoms 0.000000000000 0.000000000000 0.000000000000 0.333333333333 0.666666666667 0.500000000000 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 0.00000000000000 1.70364517432475 2.34275000000000 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= 5.576203872919 5.576203872919 8.854311795636 bohr = 2.950800000000 2.950800000000 4.685500000000 angstroms prteigrs : about to open file t90o_DS7_EIG Fermi (or HOMO) energy (hartree) = 0.00207 Average Vxc (hartree)= -0.41341 Eigenvalues (hartree) for nkpt= 64 k points: kpt# 1, nband= 10, wtk= 0.01563, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.48204 -0.23365 -0.21580 0.24748 0.24748 0.28863 0.29634 0.29634 0.40604 0.40978 occupation numbers for kpt# 1 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 2, nband= 10, wtk= 0.01563, kpt= 0.2500 0.0000 0.0000 (reduced coord) -0.42356 -0.19243 -0.16383 -0.01225 0.12870 0.16020 0.18388 0.30003 0.35598 0.40129 occupation numbers for kpt# 2 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 3, nband= 10, wtk= 0.01563, kpt= 0.5000 0.0000 0.0000 (reduced coord) -0.26459 -0.26234 -0.07635 -0.05181 -0.03711 0.00142 0.15717 0.24357 0.27174 0.38578 occupation numbers for kpt# 3 2.00000 2.00000 2.00000 2.00000 2.00000 1.64403 0.00000 0.00000 0.00000 0.00000 kpt# 4, nband= 10, wtk= 0.01563, kpt= -0.2500 0.0000 0.0000 (reduced coord) -0.42356 -0.19243 -0.16383 -0.01225 0.12870 0.16020 0.18388 0.30003 0.35598 0.40129 occupation numbers for kpt# 4 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 5, nband= 10, wtk= 0.01563, kpt= 0.0000 0.2500 0.0000 (reduced coord) -0.42356 -0.19243 -0.16383 -0.01225 0.12870 0.16020 0.18388 0.30003 0.35598 0.40129 occupation numbers for kpt# 5 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 6, nband= 10, wtk= 0.01563, kpt= 0.2500 0.2500 0.0000 (reduced coord) -0.31440 -0.13699 -0.12823 -0.10833 -0.00302 0.06828 0.07117 0.17275 0.24185 0.45724 occupation numbers for kpt# 6 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 7, nband= 10, wtk= 0.01563, kpt= 0.5000 0.2500 0.0000 (reduced coord) -0.31440 -0.13699 -0.12823 -0.10833 -0.00302 0.06828 0.07117 0.17275 0.24185 0.45724 occupation numbers for kpt# 7 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 8, nband= 10, wtk= 0.01563, kpt= -0.2500 0.2500 0.0000 (reduced coord) -0.42356 -0.19243 -0.16383 -0.01225 0.12870 0.16020 0.18388 0.30003 0.35598 0.40129 occupation numbers for kpt# 8 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 9, nband= 10, wtk= 0.01563, kpt= 0.0000 0.5000 0.0000 (reduced coord) -0.26459 -0.26234 -0.07635 -0.05181 -0.03711 0.00142 0.15717 0.24357 0.27174 0.38578 occupation numbers for kpt# 9 2.00000 2.00000 2.00000 2.00000 2.00000 1.64403 0.00000 0.00000 0.00000 0.00000 kpt# 10, nband= 10, wtk= 0.01563, kpt= 0.2500 0.5000 0.0000 (reduced coord) -0.31440 -0.13699 -0.12823 -0.10833 -0.00302 0.06828 0.07117 0.17275 0.24185 0.45724 occupation numbers for kpt# 10 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 11, nband= 10, wtk= 0.01563, kpt= 0.5000 0.5000 0.0000 (reduced coord) -0.26459 -0.26234 -0.07635 -0.05181 -0.03711 0.00142 0.15717 0.24357 0.27174 0.38578 occupation numbers for kpt# 11 2.00000 2.00000 2.00000 2.00000 2.00000 1.64403 0.00000 0.00000 0.00000 0.00000 kpt# 12, nband= 10, wtk= 0.01563, kpt= -0.2500 0.5000 0.0000 (reduced coord) -0.31440 -0.13699 -0.12823 -0.10833 -0.00302 0.06828 0.07117 0.17275 0.24185 0.45724 occupation numbers for kpt# 12 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 13, nband= 10, wtk= 0.01563, kpt= 0.0000 -0.2500 0.0000 (reduced coord) -0.42356 -0.19243 -0.16383 -0.01225 0.12870 0.16020 0.18388 0.30003 0.35598 0.40129 occupation numbers for kpt# 13 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 14, nband= 10, wtk= 0.01563, kpt= 0.2500 -0.2500 0.0000 (reduced coord) -0.42356 -0.19243 -0.16383 -0.01225 0.12870 0.16020 0.18388 0.30003 0.35598 0.40129 occupation numbers for kpt# 14 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 15, nband= 10, wtk= 0.01563, kpt= 0.5000 -0.2500 0.0000 (reduced coord) -0.31440 -0.13699 -0.12823 -0.10833 -0.00302 0.06828 0.07117 0.17275 0.24185 0.45724 occupation numbers for kpt# 15 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 16, nband= 10, wtk= 0.01563, kpt= -0.2500 -0.2500 0.0000 (reduced coord) -0.31440 -0.13699 -0.12823 -0.10833 -0.00302 0.06828 0.07117 0.17275 0.24185 0.45724 occupation numbers for kpt# 16 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 17, nband= 10, wtk= 0.01563, kpt= 0.0000 0.0000 0.2500 (reduced coord) -0.46430 -0.33129 -0.09757 0.20180 0.25187 0.25187 0.28601 0.28601 0.36908 0.40982 occupation numbers for kpt# 17 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 18, nband= 10, wtk= 0.01563, kpt= 0.2500 0.0000 0.2500 (reduced coord) -0.40663 -0.27966 -0.06611 0.00740 0.07975 0.17749 0.19266 0.26192 0.29195 0.37128 occupation numbers for kpt# 18 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 19, nband= 10, wtk= 0.01563, kpt= 0.5000 0.0000 0.2500 (reduced coord) -0.24891 -0.24853 -0.13971 -0.12829 0.03915 0.08412 0.16546 0.22639 0.27550 0.30647 occupation numbers for kpt# 19 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 20, nband= 10, wtk= 0.01563, kpt= -0.2500 0.0000 0.2500 (reduced coord) -0.40663 -0.27966 -0.06611 0.00740 0.07975 0.17749 0.19266 0.26192 0.29195 0.37128 occupation numbers for kpt# 20 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 21, nband= 10, wtk= 0.01563, kpt= 0.0000 0.2500 0.2500 (reduced coord) -0.40663 -0.27966 -0.06611 0.00740 0.07975 0.17749 0.19266 0.26192 0.29195 0.37128 occupation numbers for kpt# 21 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 22, nband= 10, wtk= 0.01563, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.29891 -0.18623 -0.11580 -0.10061 0.00214 0.02412 0.09223 0.24936 0.30545 0.37980 occupation numbers for kpt# 22 2.00000 2.00000 2.00000 2.00000 0.92233 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 23, nband= 10, wtk= 0.01563, kpt= 0.5000 0.2500 0.2500 (reduced coord) -0.29891 -0.18623 -0.11580 -0.10061 0.00214 0.02412 0.09223 0.24936 0.30545 0.37980 occupation numbers for kpt# 23 2.00000 2.00000 2.00000 2.00000 0.92233 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 24, nband= 10, wtk= 0.01563, kpt= -0.2500 0.2500 0.2500 (reduced coord) -0.40663 -0.27966 -0.06611 0.00740 0.07975 0.17749 0.19266 0.26192 0.29195 0.37128 occupation numbers for kpt# 24 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 25, nband= 10, wtk= 0.01563, kpt= 0.0000 0.5000 0.2500 (reduced coord) -0.24891 -0.24853 -0.13971 -0.12829 0.03915 0.08412 0.16546 0.22639 0.27550 0.30647 occupation numbers for kpt# 25 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 26, nband= 10, wtk= 0.01563, kpt= 0.2500 0.5000 0.2500 (reduced coord) -0.29891 -0.18623 -0.11580 -0.10061 0.00214 0.02412 0.09223 0.24936 0.30545 0.37980 occupation numbers for kpt# 26 2.00000 2.00000 2.00000 2.00000 0.92233 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 27, nband= 10, wtk= 0.01563, kpt= 0.5000 0.5000 0.2500 (reduced coord) -0.24891 -0.24853 -0.13971 -0.12829 0.03915 0.08412 0.16546 0.22639 0.27550 0.30647 occupation numbers for kpt# 27 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 28, nband= 10, wtk= 0.01563, kpt= -0.2500 0.5000 0.2500 (reduced coord) -0.29891 -0.18623 -0.11580 -0.10061 0.00214 0.02412 0.09223 0.24936 0.30545 0.37980 occupation numbers for kpt# 28 2.00000 2.00000 2.00000 2.00000 0.92233 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 29, nband= 10, wtk= 0.01563, kpt= 0.0000 -0.2500 0.2500 (reduced coord) -0.40663 -0.27966 -0.06611 0.00740 0.07975 0.17749 0.19266 0.26192 0.29195 0.37128 occupation numbers for kpt# 29 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 30, nband= 10, wtk= 0.01563, kpt= 0.2500 -0.2500 0.2500 (reduced coord) -0.40663 -0.27966 -0.06611 0.00740 0.07975 0.17749 0.19266 0.26192 0.29195 0.37128 occupation numbers for kpt# 30 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 31, nband= 10, wtk= 0.01563, kpt= 0.5000 -0.2500 0.2500 (reduced coord) -0.29891 -0.18623 -0.11580 -0.10061 0.00214 0.02412 0.09223 0.24936 0.30545 0.37980 occupation numbers for kpt# 31 2.00000 2.00000 2.00000 2.00000 0.92233 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 32, nband= 10, wtk= 0.01563, kpt= -0.2500 -0.2500 0.2500 (reduced coord) -0.29891 -0.18623 -0.11580 -0.10061 0.00214 0.02412 0.09223 0.24936 0.30545 0.37980 occupation numbers for kpt# 32 2.00000 2.00000 2.00000 2.00000 0.92233 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 33, nband= 10, wtk= 0.01563, kpt= 0.0000 0.0000 0.5000 (reduced coord) -0.41270 -0.41270 0.04493 0.04493 0.26301 0.26301 0.26301 0.26301 0.39293 0.39293 occupation numbers for kpt# 33 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 34, nband= 10, wtk= 0.01563, kpt= 0.2500 0.0000 0.5000 (reduced coord) -0.35725 -0.35725 0.01606 0.01606 0.09117 0.09117 0.21974 0.21974 0.31333 0.31333 occupation numbers for kpt# 34 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 35, nband= 10, wtk= 0.01563, kpt= 0.5000 0.0000 0.5000 (reduced coord) -0.21407 -0.21407 -0.19362 -0.19362 0.11474 0.11474 0.18966 0.18966 0.28222 0.28222 occupation numbers for kpt# 35 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 36, nband= 10, wtk= 0.01563, kpt= -0.2500 0.0000 0.5000 (reduced coord) -0.35725 -0.35725 0.01606 0.01606 0.09117 0.09117 0.21974 0.21974 0.31333 0.31333 occupation numbers for kpt# 36 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 37, nband= 10, wtk= 0.01563, kpt= 0.0000 0.2500 0.5000 (reduced coord) -0.35725 -0.35725 0.01606 0.01606 0.09117 0.09117 0.21974 0.21974 0.31333 0.31333 occupation numbers for kpt# 37 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 38, nband= 10, wtk= 0.01563, kpt= 0.2500 0.2500 0.5000 (reduced coord) -0.25404 -0.25404 -0.08866 -0.08866 -0.02648 -0.02648 0.22576 0.22576 0.37638 0.37638 occupation numbers for kpt# 38 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000 kpt# 39, nband= 10, wtk= 0.01563, kpt= 0.5000 0.2500 0.5000 (reduced coord) -0.25404 -0.25404 -0.08866 -0.08866 -0.02648 -0.02648 0.22576 0.22576 0.37638 0.37638 occupation numbers for kpt# 39 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000 kpt# 40, nband= 10, wtk= 0.01563, kpt= -0.2500 0.2500 0.5000 (reduced coord) -0.35725 -0.35725 0.01606 0.01606 0.09117 0.09117 0.21974 0.21974 0.31333 0.31333 occupation numbers for kpt# 40 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 41, nband= 10, wtk= 0.01563, kpt= 0.0000 0.5000 0.5000 (reduced coord) -0.21407 -0.21407 -0.19362 -0.19362 0.11474 0.11474 0.18966 0.18966 0.28222 0.28222 occupation numbers for kpt# 41 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 42, nband= 10, wtk= 0.01563, kpt= 0.2500 0.5000 0.5000 (reduced coord) -0.25404 -0.25404 -0.08866 -0.08866 -0.02648 -0.02648 0.22576 0.22576 0.37638 0.37638 occupation numbers for kpt# 42 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000 kpt# 43, nband= 10, wtk= 0.01563, kpt= 0.5000 0.5000 0.5000 (reduced coord) -0.21407 -0.21407 -0.19362 -0.19362 0.11474 0.11474 0.18966 0.18966 0.28222 0.28222 occupation numbers for kpt# 43 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 44, nband= 10, wtk= 0.01563, kpt= -0.2500 0.5000 0.5000 (reduced coord) -0.25404 -0.25404 -0.08866 -0.08866 -0.02648 -0.02648 0.22576 0.22576 0.37638 0.37638 occupation numbers for kpt# 44 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000 kpt# 45, nband= 10, wtk= 0.01563, kpt= 0.0000 -0.2500 0.5000 (reduced coord) -0.35725 -0.35725 0.01606 0.01606 0.09117 0.09117 0.21974 0.21974 0.31333 0.31333 occupation numbers for kpt# 45 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 46, nband= 10, wtk= 0.01563, kpt= 0.2500 -0.2500 0.5000 (reduced coord) -0.35725 -0.35725 0.01606 0.01606 0.09117 0.09117 0.21974 0.21974 0.31333 0.31333 occupation numbers for kpt# 46 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 47, nband= 10, wtk= 0.01563, kpt= 0.5000 -0.2500 0.5000 (reduced coord) -0.25404 -0.25404 -0.08866 -0.08866 -0.02648 -0.02648 0.22576 0.22576 0.37638 0.37638 occupation numbers for kpt# 47 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000 kpt# 48, nband= 10, wtk= 0.01563, kpt= -0.2500 -0.2500 0.5000 (reduced coord) -0.25404 -0.25404 -0.08866 -0.08866 -0.02648 -0.02648 0.22576 0.22576 0.37638 0.37638 occupation numbers for kpt# 48 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000 kpt# 49, nband= 10, wtk= 0.01563, kpt= 0.0000 0.0000 -0.2500 (reduced coord) -0.46430 -0.33129 -0.09757 0.20180 0.25187 0.25187 0.28601 0.28601 0.36908 0.40982 occupation numbers for kpt# 49 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 50, nband= 10, wtk= 0.01563, kpt= 0.2500 0.0000 -0.2500 (reduced coord) -0.40663 -0.27966 -0.06611 0.00740 0.07975 0.17749 0.19266 0.26192 0.29195 0.37128 occupation numbers for kpt# 50 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 prteigrs : prtvol=0 or 1, do not print more k-points. Total charge density [el/Bohr^3] , Maximum= 4.5732E-02 at reduced coord. 0.0000 0.0000 0.6250 ,Next maximum= 4.5732E-02 at reduced coord. 0.0000 0.0000 0.3750 , Minimum= 5.6900E-04 at reduced coord. 0.0000 0.0000 0.0000 ,Next minimum= 1.1676E-03 at reduced coord. 0.3000 0.6000 0.5000 , Integrated= 8.0000E+00 -------------------------------------------------------------------------------- Components of total free energy (in Hartree) : Kinetic energy = 2.69459003347902E+00 Hartree energy = 6.19536547235256E-02 XC energy = -3.72669839647120E+00 Ewald energy = -9.38814284262552E+00 PspCore energy = 4.47421909672971E+00 Loc. psp. energy= -1.00221741807075E+00 NL psp energy= -3.73170918246168E-02 >>>>> Internal E= -6.92361296405984E+00 -kT*entropy = -1.22556034831396E-04 >>>>>>>>> Etotal= -6.92373552009467E+00 Other information on the energy : Total energy(eV)= -1.88404424982413E+02 ; Band energy (Ha)= -1.4908136708E+00 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -3.56957436E-03 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.56957436E-03 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.12770258E-03 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 1.1049E+02 GPa] - sigma(1 1)= -1.05020486E+02 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -1.05020486E+02 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -1.21441182E+02 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 8 ================================================================== - nproc = 1 mkfilename : getwfk/=0, take file _WFK from output of DATASET 7. mkfilename : get1den/=0, take file _DEN from output of DATASET 2. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 5.5762039 0.0000000 0.0000000 G(1)= 0.1793335 0.1035382 0.0000000 R(2)= -2.7881019 4.8291342 0.0000000 G(2)= 0.0000000 0.2070765 0.0000000 R(3)= 0.0000000 0.0000000 8.8543118 G(3)= 0.0000000 0.0000000 0.1129393 Unit cell volume ucvol= 2.3843101E+02 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees setup1 : take into account q-point for computing boxcut. getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 10 10 16 ecut(hartree)= 4.000 => boxcut(ratio)= 2.00513 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t90o_DS7_WFK - newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86 - newkpt: read input wf with ikpt,npw= 4 88, make ikpt,npw= 4 88 - newkpt: read input wf with ikpt,npw= 5 88, make ikpt,npw= 5 88 - newkpt: read input wf with ikpt,npw= 6 89, make ikpt,npw= 6 89 - newkpt: read input wf with ikpt,npw= 7 89, make ikpt,npw= 7 89 - newkpt: read input wf with ikpt,npw= 8 88, make ikpt,npw= 8 88 - newkpt: read input wf with ikpt,npw= 9 43, make ikpt,npw= 9 86 - newkpt: read input wf with ikpt,npw= 10 89, make ikpt,npw= 10 89 - newkpt: read input wf with ikpt,npw= 11 43, make ikpt,npw= 11 86 - newkpt: read input wf with ikpt,npw= 12 89, make ikpt,npw= 12 89 - newkpt: read input wf with ikpt,npw= 13 88, make ikpt,npw= 13 88 - newkpt: read input wf with ikpt,npw= 14 88, make ikpt,npw= 14 88 - newkpt: read input wf with ikpt,npw= 15 89, make ikpt,npw= 15 89 - newkpt: read input wf with ikpt,npw= 16 89, make ikpt,npw= 16 89 - newkpt: read input wf with ikpt,npw= 17 98, make ikpt,npw= 17 98 - newkpt: read input wf with ikpt,npw= 18 95, make ikpt,npw= 18 95 - newkpt: read input wf with ikpt,npw= 19 82, make ikpt,npw= 19 82 - newkpt: read input wf with ikpt,npw= 20 95, make ikpt,npw= 20 95 - newkpt: read input wf with ikpt,npw= 21 95, make ikpt,npw= 21 95 - newkpt: read input wf with ikpt,npw= 22 91, make ikpt,npw= 22 91 - newkpt: read input wf with ikpt,npw= 23 91, make ikpt,npw= 23 91 - newkpt: read input wf with ikpt,npw= 24 95, make ikpt,npw= 24 95 - newkpt: read input wf with ikpt,npw= 25 82, make ikpt,npw= 25 82 - newkpt: read input wf with ikpt,npw= 26 91, make ikpt,npw= 26 91 - newkpt: read input wf with ikpt,npw= 27 82, make ikpt,npw= 27 82 - newkpt: read input wf with ikpt,npw= 28 91, make ikpt,npw= 28 91 - newkpt: read input wf with ikpt,npw= 29 95, make ikpt,npw= 29 95 - newkpt: read input wf with ikpt,npw= 30 95, make ikpt,npw= 30 95 - newkpt: read input wf with ikpt,npw= 31 91, make ikpt,npw= 31 91 - newkpt: read input wf with ikpt,npw= 32 91, make ikpt,npw= 32 91 - newkpt: read input wf with ikpt,npw= 33 52, make ikpt,npw= 33 104 - newkpt: read input wf with ikpt,npw= 34 94, make ikpt,npw= 34 94 - newkpt: read input wf with ikpt,npw= 35 42, make ikpt,npw= 35 84 - newkpt: read input wf with ikpt,npw= 36 94, make ikpt,npw= 36 94 - newkpt: read input wf with ikpt,npw= 37 94, make ikpt,npw= 37 94 - newkpt: read input wf with ikpt,npw= 38 90, make ikpt,npw= 38 90 - newkpt: read input wf with ikpt,npw= 39 90, make ikpt,npw= 39 90 - newkpt: read input wf with ikpt,npw= 40 94, make ikpt,npw= 40 94 - newkpt: read input wf with ikpt,npw= 41 42, make ikpt,npw= 41 84 - newkpt: read input wf with ikpt,npw= 42 90, make ikpt,npw= 42 90 - newkpt: read input wf with ikpt,npw= 43 42, make ikpt,npw= 43 84 - newkpt: read input wf with ikpt,npw= 44 90, make ikpt,npw= 44 90 - newkpt: read input wf with ikpt,npw= 45 94, make ikpt,npw= 45 94 - newkpt: read input wf with ikpt,npw= 46 94, make ikpt,npw= 46 94 - newkpt: read input wf with ikpt,npw= 47 90, make ikpt,npw= 47 90 - newkpt: read input wf with ikpt,npw= 48 90, make ikpt,npw= 48 90 - newkpt: read input wf with ikpt,npw= 49 98, make ikpt,npw= 49 98 - newkpt: read input wf with ikpt,npw= 50 95, make ikpt,npw= 50 95 - newkpt : prtvol=0 or 1, do not print more k-points. ==> initialize data related to q vector <== The list of irreducible perturbations for this q vector is: 1) idir= 1 ipert= 1 2) idir= 2 ipert= 1 3) idir= 3 ipert= 1 4) idir= 1 ipert= 2 5) idir= 2 ipert= 2 6) idir= 3 ipert= 2 ================================================================================ -------------------------------------------------------------------------------- Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000 Perturbation : displacement of atom 1 along direction 1 The set of symmetries contains only one element for this perturbation. symkpt : the number of k-points, thanks to the symmetries, is reduced to 36 . -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t90o_DS7_WFK - newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86 - newkpt: read input wf with ikpt,npw= 5 88, make ikpt,npw= 4 88 - newkpt: read input wf with ikpt,npw= 6 89, make ikpt,npw= 5 89 - newkpt: read input wf with ikpt,npw= 7 89, make ikpt,npw= 6 89 - newkpt: read input wf with ikpt,npw= 8 88, make ikpt,npw= 7 88 - newkpt: read input wf with ikpt,npw= 9 43, make ikpt,npw= 8 86 - newkpt: read input wf with ikpt,npw= 10 89, make ikpt,npw= 9 89 - newkpt: read input wf with ikpt,npw= 11 43, make ikpt,npw= 10 86 - newkpt: read input wf with ikpt,npw= 17 98, make ikpt,npw= 11 98 - newkpt: read input wf with ikpt,npw= 18 95, make ikpt,npw= 12 95 - newkpt: read input wf with ikpt,npw= 19 82, make ikpt,npw= 13 82 - newkpt: read input wf with ikpt,npw= 20 95, make ikpt,npw= 14 95 - newkpt: read input wf with ikpt,npw= 21 95, make ikpt,npw= 15 95 - newkpt: read input wf with ikpt,npw= 22 91, make ikpt,npw= 16 91 - newkpt: read input wf with ikpt,npw= 23 91, make ikpt,npw= 17 91 - newkpt: read input wf with ikpt,npw= 24 95, make ikpt,npw= 18 95 - newkpt: read input wf with ikpt,npw= 25 82, make ikpt,npw= 19 82 - newkpt: read input wf with ikpt,npw= 26 91, make ikpt,npw= 20 91 - newkpt: read input wf with ikpt,npw= 27 82, make ikpt,npw= 21 82 - newkpt: read input wf with ikpt,npw= 28 91, make ikpt,npw= 22 91 - newkpt: read input wf with ikpt,npw= 29 95, make ikpt,npw= 23 95 - newkpt: read input wf with ikpt,npw= 30 95, make ikpt,npw= 24 95 - newkpt: read input wf with ikpt,npw= 31 91, make ikpt,npw= 25 91 - newkpt: read input wf with ikpt,npw= 32 91, make ikpt,npw= 26 91 - newkpt: read input wf with ikpt,npw= 33 52, make ikpt,npw= 27 104 - newkpt: read input wf with ikpt,npw= 34 94, make ikpt,npw= 28 94 - newkpt: read input wf with ikpt,npw= 35 42, make ikpt,npw= 29 84 - newkpt: read input wf with ikpt,npw= 37 94, make ikpt,npw= 30 94 - newkpt: read input wf with ikpt,npw= 38 90, make ikpt,npw= 31 90 - newkpt: read input wf with ikpt,npw= 39 90, make ikpt,npw= 32 90 - newkpt: read input wf with ikpt,npw= 40 94, make ikpt,npw= 33 94 - newkpt: read input wf with ikpt,npw= 41 42, make ikpt,npw= 34 84 - newkpt: read input wf with ikpt,npw= 42 90, make ikpt,npw= 35 90 - newkpt: read input wf with ikpt,npw= 43 42, make ikpt,npw= 36 84 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t90o_DS7_WFK - newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86 - newkpt: read input wf with ikpt,npw= 5 88, make ikpt,npw= 4 88 - newkpt: read input wf with ikpt,npw= 6 89, make ikpt,npw= 5 89 - newkpt: read input wf with ikpt,npw= 7 89, make ikpt,npw= 6 89 - newkpt: read input wf with ikpt,npw= 8 88, make ikpt,npw= 7 88 - newkpt: read input wf with ikpt,npw= 9 43, make ikpt,npw= 8 86 - newkpt: read input wf with ikpt,npw= 10 89, make ikpt,npw= 9 89 - newkpt: read input wf with ikpt,npw= 11 43, make ikpt,npw= 10 86 - newkpt: read input wf with ikpt,npw= 17 98, make ikpt,npw= 11 98 - newkpt: read input wf with ikpt,npw= 18 95, make ikpt,npw= 12 95 - newkpt: read input wf with ikpt,npw= 19 82, make ikpt,npw= 13 82 - newkpt: read input wf with ikpt,npw= 20 95, make ikpt,npw= 14 95 - newkpt: read input wf with ikpt,npw= 21 95, make ikpt,npw= 15 95 - newkpt: read input wf with ikpt,npw= 22 91, make ikpt,npw= 16 91 - newkpt: read input wf with ikpt,npw= 23 91, make ikpt,npw= 17 91 - newkpt: read input wf with ikpt,npw= 24 95, make ikpt,npw= 18 95 - newkpt: read input wf with ikpt,npw= 25 82, make ikpt,npw= 19 82 - newkpt: read input wf with ikpt,npw= 26 91, make ikpt,npw= 20 91 - newkpt: read input wf with ikpt,npw= 27 82, make ikpt,npw= 21 82 - newkpt: read input wf with ikpt,npw= 28 91, make ikpt,npw= 22 91 - newkpt: read input wf with ikpt,npw= 29 95, make ikpt,npw= 23 95 - newkpt: read input wf with ikpt,npw= 30 95, make ikpt,npw= 24 95 - newkpt: read input wf with ikpt,npw= 31 91, make ikpt,npw= 25 91 - newkpt: read input wf with ikpt,npw= 32 91, make ikpt,npw= 26 91 - newkpt: read input wf with ikpt,npw= 33 52, make ikpt,npw= 27 104 - newkpt: read input wf with ikpt,npw= 34 94, make ikpt,npw= 28 94 - newkpt: read input wf with ikpt,npw= 35 42, make ikpt,npw= 29 84 - newkpt: read input wf with ikpt,npw= 37 94, make ikpt,npw= 30 94 - newkpt: read input wf with ikpt,npw= 38 90, make ikpt,npw= 31 90 - newkpt: read input wf with ikpt,npw= 39 90, make ikpt,npw= 32 90 - newkpt: read input wf with ikpt,npw= 40 94, make ikpt,npw= 33 94 - newkpt: read input wf with ikpt,npw= 41 42, make ikpt,npw= 34 84 - newkpt: read input wf with ikpt,npw= 42 90, make ikpt,npw= 35 90 - newkpt: read input wf with ikpt,npw= 43 42, make ikpt,npw= 36 84 dfpt_looppert : total number of electrons, from k and k+q fully or partially occupied states are 8.000000E+00 and 8.000000E+00. Initialisation of the first-order wave-functions : ireadwf= 0 P newkpt: treating 10 bands with npw= 97 for ikpt= 1 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 2 by node 0 P newkpt: treating 10 bands with npw= 86 for ikpt= 3 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 4 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 5 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 6 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 7 by node 0 P newkpt: treating 10 bands with npw= 86 for ikpt= 8 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 9 by node 0 P newkpt: treating 10 bands with npw= 86 for ikpt= 10 by node 0 P newkpt: treating 10 bands with npw= 98 for ikpt= 11 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 12 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 13 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 14 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 15 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 16 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 17 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 18 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 19 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 20 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 21 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 22 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 23 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 24 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 25 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 26 by node 0 P newkpt: treating 10 bands with npw= 104 for ikpt= 27 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 28 by node 0 P newkpt: treating 10 bands with npw= 84 for ikpt= 29 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 30 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 31 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 32 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 33 by node 0 P newkpt: treating 10 bands with npw= 84 for ikpt= 34 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 35 by node 0 P newkpt: treating 10 bands with npw= 84 for ikpt= 36 by node 0 scprqt: WARNING - nstep= 1 was not enough non-SCF iterations to converge; maximum residual= 2.094E+01 exceeds tolwfr= 1.000E-14 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 2.2076E+00; max= 2.0939E+01 0.0000 0.0000 0.0000 1 1.02183E+01 kpt; spin; max resid(k); each band: 1.65E+00 8.14E-02 3.79E+00 8.76E+00 9.36E+00 3.09E+00 9.23E+00 1.02E+01 -1.00E-01-1.00E-01 0.2500 0.0000 0.0000 1 4.54709E+00 kpt; spin; max resid(k); each band: 1.46E+00 4.60E-01 2.63E+00 2.08E+00 4.55E+00 3.71E+00 2.46E+00 2.85E+00 -1.00E-01-1.00E-01 0.5000 0.0000 0.0000 1 3.68251E+00 kpt; spin; max resid(k); each band: 1.23E+00 9.58E-01 2.31E+00 9.52E-01 2.61E+00 1.71E+00 6.32E-01 3.68E+00 -1.00E-01-1.00E-01 0.0000 0.2500 0.0000 1 8.84400E+00 kpt; spin; max resid(k); each band: 1.65E+00 1.41E-01 3.10E+00 4.47E+00 5.87E+00 4.95E-01 3.63E+00 8.84E+00 -1.00E-01-1.00E-01 0.2500 0.2500 0.0000 1 4.79140E+00 kpt; spin; max resid(k); each band: 1.46E+00 1.15E+00 1.82E+00 6.72E-01 3.76E+00 1.74E+00 2.83E+00 4.79E+00 -1.00E-01-1.00E-01 0.5000 0.2500 0.0000 1 3.34399E+00 kpt; spin; max resid(k); each band: 9.66E-01 1.30E+00 1.55E+00 1.81E+00 1.83E+00 2.76E+00 1.10E+00 3.34E+00 -1.00E-01-1.00E-01 -0.2500 0.2500 0.0000 1 4.54709E+00 kpt; spin; max resid(k); each band: 1.46E+00 4.60E-01 2.63E+00 2.08E+00 4.55E+00 3.71E+00 2.46E+00 2.85E+00 -1.00E-01-1.00E-01 0.0000 0.5000 0.0000 1 1.13664E+01 kpt; spin; max resid(k); each band: 2.67E+00 6.77E-01 4.24E-01 2.23E-01 8.42E+00 3.77E+00 2.10E+00 1.14E+01 -1.00E-01-1.00E-01 0.2500 0.5000 0.0000 1 4.79140E+00 kpt; spin; max resid(k); each band: 1.46E+00 1.15E+00 1.82E+00 6.72E-01 3.76E+00 1.74E+00 2.83E+00 4.79E+00 -1.00E-01-1.00E-01 0.5000 0.5000 0.0000 1 3.68251E+00 kpt; spin; max resid(k); each band: 1.23E+00 9.58E-01 2.31E+00 9.52E-01 2.61E+00 1.71E+00 6.32E-01 3.68E+00 -1.00E-01-1.00E-01 0.0000 0.0000 0.2500 1 1.09062E+01 kpt; spin; max resid(k); each band: 1.66E+00 1.66E+00 2.32E+00 3.64E+00 8.53E+00 9.82E+00 9.45E+00 1.09E+01 -1.00E-01-1.00E-01 0.2500 0.0000 0.2500 1 4.16720E+00 kpt; spin; max resid(k); each band: 1.46E+00 1.40E+00 1.96E+00 2.35E+00 3.59E+00 4.17E+00 2.71E+00 3.58E+00 -1.00E-01-1.00E-01 0.5000 0.0000 0.2500 1 2.54391E+00 kpt; spin; max resid(k); each band: 9.74E-01 1.18E+00 1.65E+00 1.47E+00 2.44E+00 2.54E+00 7.70E-01 1.86E+00 -1.00E-01-1.00E-01 -0.2500 0.0000 0.2500 1 4.16720E+00 kpt; spin; max resid(k); each band: 1.46E+00 1.40E+00 1.96E+00 2.35E+00 3.59E+00 4.17E+00 2.71E+00 3.58E+00 -1.00E-01-1.00E-01 0.0000 0.2500 0.2500 1 8.17041E+00 kpt; spin; max resid(k); each band: 1.66E+00 1.57E+00 1.15E+00 5.80E+00 2.95E+00 5.11E+00 4.06E+00 8.17E+00 -1.00E-01-1.00E-01 0.2500 0.2500 0.2500 1 4.90746E+00 kpt; spin; max resid(k); each band: 1.44E+00 1.23E+00 1.84E+00 1.43E+00 1.92E+00 1.76E+00 4.40E+00 4.91E+00 -1.00E-01-1.00E-01 0.5000 0.2500 0.2500 1 2.97600E+00 kpt; spin; max resid(k); each band: 9.88E-01 1.12E+00 1.56E+00 1.97E+00 1.13E+00 2.35E+00 2.23E+00 2.98E+00 -1.00E-01-1.00E-01 -0.2500 0.2500 0.2500 1 4.16720E+00 kpt; spin; max resid(k); each band: 1.46E+00 1.40E+00 1.96E+00 2.35E+00 3.59E+00 4.17E+00 2.71E+00 3.58E+00 -1.00E-01-1.00E-01 0.0000 0.5000 0.2500 1 5.71297E+00 kpt; spin; max resid(k); each band: 6.08E-01 2.45E+00 1.19E+00 3.32E+00 4.84E+00 3.46E+00 2.49E+00 5.71E+00 -1.00E-01-1.00E-01 0.2500 0.5000 0.2500 1 4.90746E+00 kpt; spin; max resid(k); each band: 1.44E+00 1.23E+00 1.84E+00 1.43E+00 1.92E+00 1.76E+00 4.40E+00 4.91E+00 -1.00E-01-1.00E-01 0.5000 0.5000 0.2500 1 2.54391E+00 kpt; spin; max resid(k); each band: 9.74E-01 1.18E+00 1.65E+00 1.47E+00 2.44E+00 2.54E+00 7.70E-01 1.86E+00 -1.00E-01-1.00E-01 -0.2500 0.5000 0.2500 1 4.90746E+00 kpt; spin; max resid(k); each band: 1.44E+00 1.23E+00 1.84E+00 1.43E+00 1.92E+00 1.76E+00 4.40E+00 4.91E+00 -1.00E-01-1.00E-01 0.0000 -0.2500 0.2500 1 8.17041E+00 kpt; spin; max resid(k); each band: 1.66E+00 1.57E+00 1.15E+00 5.80E+00 2.95E+00 5.11E+00 4.06E+00 8.17E+00 -1.00E-01-1.00E-01 0.2500 -0.2500 0.2500 1 4.16720E+00 kpt; spin; max resid(k); each band: 1.46E+00 1.40E+00 1.96E+00 2.35E+00 3.59E+00 4.17E+00 2.71E+00 3.58E+00 -1.00E-01-1.00E-01 0.5000 -0.2500 0.2500 1 2.97600E+00 kpt; spin; max resid(k); each band: 9.88E-01 1.12E+00 1.56E+00 1.97E+00 1.13E+00 2.35E+00 2.23E+00 2.98E+00 -1.00E-01-1.00E-01 -0.2500 -0.2500 0.2500 1 4.90746E+00 kpt; spin; max resid(k); each band: 1.44E+00 1.23E+00 1.84E+00 1.43E+00 1.92E+00 1.76E+00 4.40E+00 4.91E+00 -1.00E-01-1.00E-01 0.0000 0.0000 0.5000 1 2.09390E+01 kpt; spin; max resid(k); each band: 3.53E-02 3.33E+00 5.76E-02 6.28E+00 4.93E-01 4.25E+00 1.90E+01 2.09E+01 -1.00E-01-1.00E-01 0.2500 0.0000 0.5000 1 4.97533E+00 kpt; spin; max resid(k); each band: 1.49E-01 2.76E+00 1.68E+00 3.66E+00 5.52E-01 4.05E+00 1.34E+00 4.98E+00 -1.00E-01-1.00E-01 0.5000 0.0000 0.5000 1 4.61113E+00 kpt; spin; max resid(k); each band: 2.22E-01 1.50E+00 1.06E+00 2.40E+00 1.76E+00 4.61E+00 1.49E+00 9.31E-01 -1.00E-01-1.00E-01 0.0000 0.2500 0.5000 1 1.26362E+01 kpt; spin; max resid(k); each band: 6.02E-02 3.22E+00 2.79E-01 2.68E+00 1.43E-01 1.26E+01 3.94E+00 6.78E+00 -1.00E-01-1.00E-01 0.2500 0.2500 0.5000 1 7.74012E+00 kpt; spin; max resid(k); each band: 2.16E-01 2.56E+00 4.24E-01 3.62E+00 1.71E+00 1.31E+00 1.95E+00 7.74E+00 -1.00E-01-1.00E-01 0.5000 0.2500 0.5000 1 3.10128E+00 kpt; spin; max resid(k); each band: 5.15E-01 1.70E+00 8.45E-01 2.95E+00 1.25E+00 2.24E+00 3.10E+00 2.06E+00 -1.00E-01-1.00E-01 -0.2500 0.2500 0.5000 1 4.97533E+00 kpt; spin; max resid(k); each band: 1.49E-01 2.76E+00 1.68E+00 3.66E+00 5.52E-01 4.05E+00 1.34E+00 4.98E+00 -1.00E-01-1.00E-01 0.0000 0.5000 0.5000 1 1.03904E+01 kpt; spin; max resid(k); each band: 7.30E-02 2.22E-01 1.96E-01 7.14E+00 3.19E-01 1.04E+01 4.56E+00 3.11E+00 -1.00E-01-1.00E-01 0.2500 0.5000 0.5000 1 7.74012E+00 kpt; spin; max resid(k); each band: 2.16E-01 2.56E+00 4.24E-01 3.62E+00 1.71E+00 1.31E+00 1.95E+00 7.74E+00 -1.00E-01-1.00E-01 0.5000 0.5000 0.5000 1 4.61113E+00 kpt; spin; max resid(k); each band: 2.22E-01 1.50E+00 1.06E+00 2.40E+00 1.76E+00 4.61E+00 1.49E+00 9.31E-01 -1.00E-01-1.00E-01 Thirteen components of 2nd-order total energy (hartree) are 1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions kin0= 8.00494026E+00 eigvalue= 8.61383529E-01 local= 8.53966636E-01 4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs loc psp = -2.23619809E+01 Hartree= 1.45979922E+00 xc= -6.43925738E-01 note that "loc psp" includes a xc core correction that could be resolved 7,8,9: eventually, occupation + non-local contributions edocc= 2.04936678E+00 enl0= 3.97324831E-01 enl1= -5.26992485E+00 1-9 gives the relaxation energy (to be shifted if some occ is /=2.0) erelax= -1.46490502E+01 10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald fr.local= 1.24380042E+01 fr.nonlo= 2.61816128E+00 Ewald= 1.36412004E+00 13,14 Frozen wf xc core corrections (1) and (2) frxc 1 = -1.97324709E+00 frxc 2 = 9.07253828E-01 Resulting in : 2DEtotal= 0.7052420164E+00 Ha. Also 2DEtotal= 0.191906112232E+02 eV (2DErelax= -1.4649050223E+01 Ha. 2DEnonrelax= 1.5354292239E+01 Ha) ( non-var. 2DEtotal : 1.5383393711E+00 Ha) -------------------------------------------------------------------------------- Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000 Perturbation : displacement of atom 1 along direction 2 The set of symmetries contains only one element for this perturbation. symkpt : the number of k-points, thanks to the symmetries, is reduced to 36 . -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t90o_DS7_WFK - newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86 - newkpt: read input wf with ikpt,npw= 5 88, make ikpt,npw= 4 88 - newkpt: read input wf with ikpt,npw= 6 89, make ikpt,npw= 5 89 - newkpt: read input wf with ikpt,npw= 7 89, make ikpt,npw= 6 89 - newkpt: read input wf with ikpt,npw= 8 88, make ikpt,npw= 7 88 - newkpt: read input wf with ikpt,npw= 9 43, make ikpt,npw= 8 86 - newkpt: read input wf with ikpt,npw= 10 89, make ikpt,npw= 9 89 - newkpt: read input wf with ikpt,npw= 11 43, make ikpt,npw= 10 86 - newkpt: read input wf with ikpt,npw= 17 98, make ikpt,npw= 11 98 - newkpt: read input wf with ikpt,npw= 18 95, make ikpt,npw= 12 95 - newkpt: read input wf with ikpt,npw= 19 82, make ikpt,npw= 13 82 - newkpt: read input wf with ikpt,npw= 20 95, make ikpt,npw= 14 95 - newkpt: read input wf with ikpt,npw= 21 95, make ikpt,npw= 15 95 - newkpt: read input wf with ikpt,npw= 22 91, make ikpt,npw= 16 91 - newkpt: read input wf with ikpt,npw= 23 91, make ikpt,npw= 17 91 - newkpt: read input wf with ikpt,npw= 24 95, make ikpt,npw= 18 95 - newkpt: read input wf with ikpt,npw= 25 82, make ikpt,npw= 19 82 - newkpt: read input wf with ikpt,npw= 26 91, make ikpt,npw= 20 91 - newkpt: read input wf with ikpt,npw= 27 82, make ikpt,npw= 21 82 - newkpt: read input wf with ikpt,npw= 28 91, make ikpt,npw= 22 91 - newkpt: read input wf with ikpt,npw= 29 95, make ikpt,npw= 23 95 - newkpt: read input wf with ikpt,npw= 30 95, make ikpt,npw= 24 95 - newkpt: read input wf with ikpt,npw= 31 91, make ikpt,npw= 25 91 - newkpt: read input wf with ikpt,npw= 32 91, make ikpt,npw= 26 91 - newkpt: read input wf with ikpt,npw= 33 52, make ikpt,npw= 27 104 - newkpt: read input wf with ikpt,npw= 34 94, make ikpt,npw= 28 94 - newkpt: read input wf with ikpt,npw= 35 42, make ikpt,npw= 29 84 - newkpt: read input wf with ikpt,npw= 37 94, make ikpt,npw= 30 94 - newkpt: read input wf with ikpt,npw= 38 90, make ikpt,npw= 31 90 - newkpt: read input wf with ikpt,npw= 39 90, make ikpt,npw= 32 90 - newkpt: read input wf with ikpt,npw= 40 94, make ikpt,npw= 33 94 - newkpt: read input wf with ikpt,npw= 41 42, make ikpt,npw= 34 84 - newkpt: read input wf with ikpt,npw= 42 90, make ikpt,npw= 35 90 - newkpt: read input wf with ikpt,npw= 43 42, make ikpt,npw= 36 84 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t90o_DS7_WFK - newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86 - newkpt: read input wf with ikpt,npw= 5 88, make ikpt,npw= 4 88 - newkpt: read input wf with ikpt,npw= 6 89, make ikpt,npw= 5 89 - newkpt: read input wf with ikpt,npw= 7 89, make ikpt,npw= 6 89 - newkpt: read input wf with ikpt,npw= 8 88, make ikpt,npw= 7 88 - newkpt: read input wf with ikpt,npw= 9 43, make ikpt,npw= 8 86 - newkpt: read input wf with ikpt,npw= 10 89, make ikpt,npw= 9 89 - newkpt: read input wf with ikpt,npw= 11 43, make ikpt,npw= 10 86 - newkpt: read input wf with ikpt,npw= 17 98, make ikpt,npw= 11 98 - newkpt: read input wf with ikpt,npw= 18 95, make ikpt,npw= 12 95 - newkpt: read input wf with ikpt,npw= 19 82, make ikpt,npw= 13 82 - newkpt: read input wf with ikpt,npw= 20 95, make ikpt,npw= 14 95 - newkpt: read input wf with ikpt,npw= 21 95, make ikpt,npw= 15 95 - newkpt: read input wf with ikpt,npw= 22 91, make ikpt,npw= 16 91 - newkpt: read input wf with ikpt,npw= 23 91, make ikpt,npw= 17 91 - newkpt: read input wf with ikpt,npw= 24 95, make ikpt,npw= 18 95 - newkpt: read input wf with ikpt,npw= 25 82, make ikpt,npw= 19 82 - newkpt: read input wf with ikpt,npw= 26 91, make ikpt,npw= 20 91 - newkpt: read input wf with ikpt,npw= 27 82, make ikpt,npw= 21 82 - newkpt: read input wf with ikpt,npw= 28 91, make ikpt,npw= 22 91 - newkpt: read input wf with ikpt,npw= 29 95, make ikpt,npw= 23 95 - newkpt: read input wf with ikpt,npw= 30 95, make ikpt,npw= 24 95 - newkpt: read input wf with ikpt,npw= 31 91, make ikpt,npw= 25 91 - newkpt: read input wf with ikpt,npw= 32 91, make ikpt,npw= 26 91 - newkpt: read input wf with ikpt,npw= 33 52, make ikpt,npw= 27 104 - newkpt: read input wf with ikpt,npw= 34 94, make ikpt,npw= 28 94 - newkpt: read input wf with ikpt,npw= 35 42, make ikpt,npw= 29 84 - newkpt: read input wf with ikpt,npw= 37 94, make ikpt,npw= 30 94 - newkpt: read input wf with ikpt,npw= 38 90, make ikpt,npw= 31 90 - newkpt: read input wf with ikpt,npw= 39 90, make ikpt,npw= 32 90 - newkpt: read input wf with ikpt,npw= 40 94, make ikpt,npw= 33 94 - newkpt: read input wf with ikpt,npw= 41 42, make ikpt,npw= 34 84 - newkpt: read input wf with ikpt,npw= 42 90, make ikpt,npw= 35 90 - newkpt: read input wf with ikpt,npw= 43 42, make ikpt,npw= 36 84 dfpt_looppert : total number of electrons, from k and k+q fully or partially occupied states are 8.000000E+00 and 8.000000E+00. Initialisation of the first-order wave-functions : ireadwf= 0 P newkpt: treating 10 bands with npw= 97 for ikpt= 1 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 2 by node 0 P newkpt: treating 10 bands with npw= 86 for ikpt= 3 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 4 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 5 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 6 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 7 by node 0 P newkpt: treating 10 bands with npw= 86 for ikpt= 8 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 9 by node 0 P newkpt: treating 10 bands with npw= 86 for ikpt= 10 by node 0 P newkpt: treating 10 bands with npw= 98 for ikpt= 11 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 12 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 13 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 14 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 15 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 16 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 17 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 18 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 19 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 20 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 21 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 22 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 23 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 24 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 25 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 26 by node 0 P newkpt: treating 10 bands with npw= 104 for ikpt= 27 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 28 by node 0 P newkpt: treating 10 bands with npw= 84 for ikpt= 29 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 30 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 31 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 32 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 33 by node 0 P newkpt: treating 10 bands with npw= 84 for ikpt= 34 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 35 by node 0 P newkpt: treating 10 bands with npw= 84 for ikpt= 36 by node 0 scprqt: WARNING - nstep= 1 was not enough non-SCF iterations to converge; maximum residual= 2.046E+01 exceeds tolwfr= 1.000E-14 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 2.2076E+00; max= 2.0457E+01 0.0000 0.0000 0.0000 1 9.97039E+00 kpt; spin; max resid(k); each band: 1.65E+00 8.16E-02 3.79E+00 9.21E+00 8.91E+00 3.09E+00 9.97E+00 9.48E+00 -1.00E-01-1.00E-01 0.2500 0.0000 0.0000 1 8.84400E+00 kpt; spin; max resid(k); each band: 1.65E+00 1.41E-01 3.10E+00 4.47E+00 5.87E+00 4.95E-01 3.63E+00 8.84E+00 -1.00E-01-1.00E-01 0.5000 0.0000 0.0000 1 1.13664E+01 kpt; spin; max resid(k); each band: 2.67E+00 6.77E-01 4.24E-01 2.23E-01 8.42E+00 3.77E+00 2.10E+00 1.14E+01 -1.00E-01-1.00E-01 0.0000 0.2500 0.0000 1 4.54709E+00 kpt; spin; max resid(k); each band: 1.46E+00 4.60E-01 2.63E+00 2.08E+00 4.55E+00 3.71E+00 2.46E+00 2.85E+00 -1.00E-01-1.00E-01 0.2500 0.2500 0.0000 1 4.79140E+00 kpt; spin; max resid(k); each band: 1.46E+00 1.15E+00 1.82E+00 6.72E-01 3.76E+00 1.74E+00 2.83E+00 4.79E+00 -1.00E-01-1.00E-01 0.5000 0.2500 0.0000 1 4.79140E+00 kpt; spin; max resid(k); each band: 1.46E+00 1.15E+00 1.82E+00 6.72E-01 3.76E+00 1.74E+00 2.83E+00 4.79E+00 -1.00E-01-1.00E-01 -0.2500 0.2500 0.0000 1 4.54709E+00 kpt; spin; max resid(k); each band: 1.46E+00 4.60E-01 2.63E+00 2.08E+00 4.55E+00 3.71E+00 2.46E+00 2.85E+00 -1.00E-01-1.00E-01 0.0000 0.5000 0.0000 1 3.68251E+00 kpt; spin; max resid(k); each band: 1.23E+00 9.58E-01 2.31E+00 9.52E-01 2.61E+00 1.71E+00 6.32E-01 3.68E+00 -1.00E-01-1.00E-01 0.2500 0.5000 0.0000 1 3.34399E+00 kpt; spin; max resid(k); each band: 9.66E-01 1.30E+00 1.55E+00 1.81E+00 1.83E+00 2.76E+00 1.10E+00 3.34E+00 -1.00E-01-1.00E-01 0.5000 0.5000 0.0000 1 3.68251E+00 kpt; spin; max resid(k); each band: 1.23E+00 9.58E-01 2.31E+00 9.52E-01 2.61E+00 1.71E+00 6.32E-01 3.68E+00 -1.00E-01-1.00E-01 0.0000 0.0000 0.2500 1 1.05431E+01 kpt; spin; max resid(k); each band: 1.66E+00 1.66E+00 2.32E+00 3.64E+00 9.49E+00 8.85E+00 1.05E+01 9.82E+00 -1.00E-01-1.00E-01 0.2500 0.0000 0.2500 1 8.17041E+00 kpt; spin; max resid(k); each band: 1.66E+00 1.57E+00 1.15E+00 5.80E+00 2.95E+00 5.11E+00 4.06E+00 8.17E+00 -1.00E-01-1.00E-01 0.5000 0.0000 0.2500 1 5.71297E+00 kpt; spin; max resid(k); each band: 6.08E-01 2.45E+00 1.19E+00 3.32E+00 4.84E+00 3.46E+00 2.49E+00 5.71E+00 -1.00E-01-1.00E-01 -0.2500 0.0000 0.2500 1 8.17041E+00 kpt; spin; max resid(k); each band: 1.66E+00 1.57E+00 1.15E+00 5.80E+00 2.95E+00 5.11E+00 4.06E+00 8.17E+00 -1.00E-01-1.00E-01 0.0000 0.2500 0.2500 1 4.16720E+00 kpt; spin; max resid(k); each band: 1.46E+00 1.40E+00 1.96E+00 2.35E+00 3.59E+00 4.17E+00 2.71E+00 3.58E+00 -1.00E-01-1.00E-01 0.2500 0.2500 0.2500 1 4.90746E+00 kpt; spin; max resid(k); each band: 1.44E+00 1.23E+00 1.84E+00 1.43E+00 1.92E+00 1.76E+00 4.40E+00 4.91E+00 -1.00E-01-1.00E-01 0.5000 0.2500 0.2500 1 4.90746E+00 kpt; spin; max resid(k); each band: 1.44E+00 1.23E+00 1.84E+00 1.43E+00 1.92E+00 1.76E+00 4.40E+00 4.91E+00 -1.00E-01-1.00E-01 -0.2500 0.2500 0.2500 1 4.16720E+00 kpt; spin; max resid(k); each band: 1.46E+00 1.40E+00 1.96E+00 2.35E+00 3.59E+00 4.17E+00 2.71E+00 3.58E+00 -1.00E-01-1.00E-01 0.0000 0.5000 0.2500 1 2.54391E+00 kpt; spin; max resid(k); each band: 9.74E-01 1.18E+00 1.65E+00 1.47E+00 2.44E+00 2.54E+00 7.70E-01 1.86E+00 -1.00E-01-1.00E-01 0.2500 0.5000 0.2500 1 2.97600E+00 kpt; spin; max resid(k); each band: 9.88E-01 1.12E+00 1.56E+00 1.97E+00 1.13E+00 2.35E+00 2.23E+00 2.98E+00 -1.00E-01-1.00E-01 0.5000 0.5000 0.2500 1 2.54391E+00 kpt; spin; max resid(k); each band: 9.74E-01 1.18E+00 1.65E+00 1.47E+00 2.44E+00 2.54E+00 7.70E-01 1.86E+00 -1.00E-01-1.00E-01 -0.2500 0.5000 0.2500 1 2.97600E+00 kpt; spin; max resid(k); each band: 9.88E-01 1.12E+00 1.56E+00 1.97E+00 1.13E+00 2.35E+00 2.23E+00 2.98E+00 -1.00E-01-1.00E-01 0.0000 -0.2500 0.2500 1 4.16720E+00 kpt; spin; max resid(k); each band: 1.46E+00 1.40E+00 1.96E+00 2.35E+00 3.59E+00 4.17E+00 2.71E+00 3.58E+00 -1.00E-01-1.00E-01 0.2500 -0.2500 0.2500 1 4.16720E+00 kpt; spin; max resid(k); each band: 1.46E+00 1.40E+00 1.96E+00 2.35E+00 3.59E+00 4.17E+00 2.71E+00 3.58E+00 -1.00E-01-1.00E-01 0.5000 -0.2500 0.2500 1 4.90746E+00 kpt; spin; max resid(k); each band: 1.44E+00 1.23E+00 1.84E+00 1.43E+00 1.92E+00 1.76E+00 4.40E+00 4.91E+00 -1.00E-01-1.00E-01 -0.2500 -0.2500 0.2500 1 4.90746E+00 kpt; spin; max resid(k); each band: 1.44E+00 1.23E+00 1.84E+00 1.43E+00 1.92E+00 1.76E+00 4.40E+00 4.91E+00 -1.00E-01-1.00E-01 0.0000 0.0000 0.5000 1 2.04565E+01 kpt; spin; max resid(k); each band: 3.53E-02 3.33E+00 5.76E-02 6.28E+00 3.31E+00 1.43E+00 2.05E+01 1.95E+01 -1.00E-01-1.00E-01 0.2500 0.0000 0.5000 1 1.26362E+01 kpt; spin; max resid(k); each band: 6.02E-02 3.22E+00 2.79E-01 2.68E+00 1.43E-01 1.26E+01 3.94E+00 6.78E+00 -1.00E-01-1.00E-01 0.5000 0.0000 0.5000 1 1.03904E+01 kpt; spin; max resid(k); each band: 7.30E-02 2.22E-01 1.96E-01 7.14E+00 3.19E-01 1.04E+01 4.56E+00 3.11E+00 -1.00E-01-1.00E-01 0.0000 0.2500 0.5000 1 4.97533E+00 kpt; spin; max resid(k); each band: 1.49E-01 2.76E+00 1.68E+00 3.66E+00 5.52E-01 4.05E+00 1.34E+00 4.98E+00 -1.00E-01-1.00E-01 0.2500 0.2500 0.5000 1 7.74012E+00 kpt; spin; max resid(k); each band: 2.16E-01 2.56E+00 4.24E-01 3.62E+00 1.71E+00 1.31E+00 1.95E+00 7.74E+00 -1.00E-01-1.00E-01 0.5000 0.2500 0.5000 1 7.74012E+00 kpt; spin; max resid(k); each band: 2.16E-01 2.56E+00 4.24E-01 3.62E+00 1.71E+00 1.31E+00 1.95E+00 7.74E+00 -1.00E-01-1.00E-01 -0.2500 0.2500 0.5000 1 4.97533E+00 kpt; spin; max resid(k); each band: 1.49E-01 2.76E+00 1.68E+00 3.66E+00 5.52E-01 4.05E+00 1.34E+00 4.98E+00 -1.00E-01-1.00E-01 0.0000 0.5000 0.5000 1 4.61113E+00 kpt; spin; max resid(k); each band: 2.22E-01 1.50E+00 1.06E+00 2.40E+00 1.76E+00 4.61E+00 1.49E+00 9.31E-01 -1.00E-01-1.00E-01 0.2500 0.5000 0.5000 1 3.10128E+00 kpt; spin; max resid(k); each band: 5.15E-01 1.70E+00 8.45E-01 2.95E+00 1.25E+00 2.24E+00 3.10E+00 2.06E+00 -1.00E-01-1.00E-01 0.5000 0.5000 0.5000 1 4.61113E+00 kpt; spin; max resid(k); each band: 2.22E-01 1.50E+00 1.06E+00 2.40E+00 1.76E+00 4.61E+00 1.49E+00 9.31E-01 -1.00E-01-1.00E-01 Thirteen components of 2nd-order total energy (hartree) are 1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions kin0= 8.00496019E+00 eigvalue= 8.61389534E-01 local= 8.53946992E-01 4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs loc psp = -2.23619809E+01 Hartree= 1.45979924E+00 xc= -6.43925743E-01 note that "loc psp" includes a xc core correction that could be resolved 7,8,9: eventually, occupation + non-local contributions edocc= 2.04935036E+00 enl0= 3.97335225E-01 enl1= -5.26992017E+00 1-9 gives the relaxation energy (to be shifted if some occ is /=2.0) erelax= -1.46490453E+01 10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald fr.local= 1.24380042E+01 fr.nonlo= 2.61816128E+00 Ewald= 1.36412004E+00 13,14 Frozen wf xc core corrections (1) and (2) frxc 1 = -1.97324709E+00 frxc 2 = 9.07253828E-01 Resulting in : 2DEtotal= 0.7052469536E+00 Ha. Also 2DEtotal= 0.191907455716E+02 eV (2DErelax= -1.4649045285E+01 Ha. 2DEnonrelax= 1.5354292239E+01 Ha) ( non-var. 2DEtotal : 1.5383417005E+00 Ha) -------------------------------------------------------------------------------- Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000 Perturbation : displacement of atom 1 along direction 3 The set of symmetries contains only one element for this perturbation. symkpt : the number of k-points, thanks to the symmetries, is reduced to 36 . -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t90o_DS7_WFK - newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86 - newkpt: read input wf with ikpt,npw= 5 88, make ikpt,npw= 4 88 - newkpt: read input wf with ikpt,npw= 6 89, make ikpt,npw= 5 89 - newkpt: read input wf with ikpt,npw= 7 89, make ikpt,npw= 6 89 - newkpt: read input wf with ikpt,npw= 8 88, make ikpt,npw= 7 88 - newkpt: read input wf with ikpt,npw= 9 43, make ikpt,npw= 8 86 - newkpt: read input wf with ikpt,npw= 10 89, make ikpt,npw= 9 89 - newkpt: read input wf with ikpt,npw= 11 43, make ikpt,npw= 10 86 - newkpt: read input wf with ikpt,npw= 17 98, make ikpt,npw= 11 98 - newkpt: read input wf with ikpt,npw= 18 95, make ikpt,npw= 12 95 - newkpt: read input wf with ikpt,npw= 19 82, make ikpt,npw= 13 82 - newkpt: read input wf with ikpt,npw= 20 95, make ikpt,npw= 14 95 - newkpt: read input wf with ikpt,npw= 21 95, make ikpt,npw= 15 95 - newkpt: read input wf with ikpt,npw= 22 91, make ikpt,npw= 16 91 - newkpt: read input wf with ikpt,npw= 23 91, make ikpt,npw= 17 91 - newkpt: read input wf with ikpt,npw= 24 95, make ikpt,npw= 18 95 - newkpt: read input wf with ikpt,npw= 25 82, make ikpt,npw= 19 82 - newkpt: read input wf with ikpt,npw= 26 91, make ikpt,npw= 20 91 - newkpt: read input wf with ikpt,npw= 27 82, make ikpt,npw= 21 82 - newkpt: read input wf with ikpt,npw= 28 91, make ikpt,npw= 22 91 - newkpt: read input wf with ikpt,npw= 29 95, make ikpt,npw= 23 95 - newkpt: read input wf with ikpt,npw= 30 95, make ikpt,npw= 24 95 - newkpt: read input wf with ikpt,npw= 31 91, make ikpt,npw= 25 91 - newkpt: read input wf with ikpt,npw= 32 91, make ikpt,npw= 26 91 - newkpt: read input wf with ikpt,npw= 33 52, make ikpt,npw= 27 104 - newkpt: read input wf with ikpt,npw= 34 94, make ikpt,npw= 28 94 - newkpt: read input wf with ikpt,npw= 35 42, make ikpt,npw= 29 84 - newkpt: read input wf with ikpt,npw= 37 94, make ikpt,npw= 30 94 - newkpt: read input wf with ikpt,npw= 38 90, make ikpt,npw= 31 90 - newkpt: read input wf with ikpt,npw= 39 90, make ikpt,npw= 32 90 - newkpt: read input wf with ikpt,npw= 40 94, make ikpt,npw= 33 94 - newkpt: read input wf with ikpt,npw= 41 42, make ikpt,npw= 34 84 - newkpt: read input wf with ikpt,npw= 42 90, make ikpt,npw= 35 90 - newkpt: read input wf with ikpt,npw= 43 42, make ikpt,npw= 36 84 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t90o_DS7_WFK - newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86 - newkpt: read input wf with ikpt,npw= 5 88, make ikpt,npw= 4 88 - newkpt: read input wf with ikpt,npw= 6 89, make ikpt,npw= 5 89 - newkpt: read input wf with ikpt,npw= 7 89, make ikpt,npw= 6 89 - newkpt: read input wf with ikpt,npw= 8 88, make ikpt,npw= 7 88 - newkpt: read input wf with ikpt,npw= 9 43, make ikpt,npw= 8 86 - newkpt: read input wf with ikpt,npw= 10 89, make ikpt,npw= 9 89 - newkpt: read input wf with ikpt,npw= 11 43, make ikpt,npw= 10 86 - newkpt: read input wf with ikpt,npw= 17 98, make ikpt,npw= 11 98 - newkpt: read input wf with ikpt,npw= 18 95, make ikpt,npw= 12 95 - newkpt: read input wf with ikpt,npw= 19 82, make ikpt,npw= 13 82 - newkpt: read input wf with ikpt,npw= 20 95, make ikpt,npw= 14 95 - newkpt: read input wf with ikpt,npw= 21 95, make ikpt,npw= 15 95 - newkpt: read input wf with ikpt,npw= 22 91, make ikpt,npw= 16 91 - newkpt: read input wf with ikpt,npw= 23 91, make ikpt,npw= 17 91 - newkpt: read input wf with ikpt,npw= 24 95, make ikpt,npw= 18 95 - newkpt: read input wf with ikpt,npw= 25 82, make ikpt,npw= 19 82 - newkpt: read input wf with ikpt,npw= 26 91, make ikpt,npw= 20 91 - newkpt: read input wf with ikpt,npw= 27 82, make ikpt,npw= 21 82 - newkpt: read input wf with ikpt,npw= 28 91, make ikpt,npw= 22 91 - newkpt: read input wf with ikpt,npw= 29 95, make ikpt,npw= 23 95 - newkpt: read input wf with ikpt,npw= 30 95, make ikpt,npw= 24 95 - newkpt: read input wf with ikpt,npw= 31 91, make ikpt,npw= 25 91 - newkpt: read input wf with ikpt,npw= 32 91, make ikpt,npw= 26 91 - newkpt: read input wf with ikpt,npw= 33 52, make ikpt,npw= 27 104 - newkpt: read input wf with ikpt,npw= 34 94, make ikpt,npw= 28 94 - newkpt: read input wf with ikpt,npw= 35 42, make ikpt,npw= 29 84 - newkpt: read input wf with ikpt,npw= 37 94, make ikpt,npw= 30 94 - newkpt: read input wf with ikpt,npw= 38 90, make ikpt,npw= 31 90 - newkpt: read input wf with ikpt,npw= 39 90, make ikpt,npw= 32 90 - newkpt: read input wf with ikpt,npw= 40 94, make ikpt,npw= 33 94 - newkpt: read input wf with ikpt,npw= 41 42, make ikpt,npw= 34 84 - newkpt: read input wf with ikpt,npw= 42 90, make ikpt,npw= 35 90 - newkpt: read input wf with ikpt,npw= 43 42, make ikpt,npw= 36 84 dfpt_looppert : total number of electrons, from k and k+q fully or partially occupied states are 8.000000E+00 and 8.000000E+00. Initialisation of the first-order wave-functions : ireadwf= 0 P newkpt: treating 10 bands with npw= 97 for ikpt= 1 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 2 by node 0 P newkpt: treating 10 bands with npw= 86 for ikpt= 3 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 4 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 5 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 6 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 7 by node 0 P newkpt: treating 10 bands with npw= 86 for ikpt= 8 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 9 by node 0 P newkpt: treating 10 bands with npw= 86 for ikpt= 10 by node 0 P newkpt: treating 10 bands with npw= 98 for ikpt= 11 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 12 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 13 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 14 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 15 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 16 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 17 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 18 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 19 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 20 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 21 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 22 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 23 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 24 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 25 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 26 by node 0 P newkpt: treating 10 bands with npw= 104 for ikpt= 27 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 28 by node 0 P newkpt: treating 10 bands with npw= 84 for ikpt= 29 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 30 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 31 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 32 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 33 by node 0 P newkpt: treating 10 bands with npw= 84 for ikpt= 34 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 35 by node 0 P newkpt: treating 10 bands with npw= 84 for ikpt= 36 by node 0 scprqt: WARNING - nstep= 1 was not enough non-SCF iterations to converge; maximum residual= 2.867E+01 exceeds tolwfr= 1.000E-14 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 5.5090E+00; max= 2.8668E+01 0.0000 0.0000 0.0000 1 2.36130E+01 kpt; spin; max resid(k); each band: 5.07E+00 3.63E+00 1.32E+00 2.76E+00 2.77E+00 2.36E+01 2.53E+00 2.74E+00 -1.00E-01-1.00E-01 0.2500 0.0000 0.0000 1 2.29344E+01 kpt; spin; max resid(k); each band: 4.97E+00 4.42E+00 1.11E+00 4.30E+00 6.46E+00 1.28E+01 9.82E-01 2.29E+01 -1.00E-01-1.00E-01 0.5000 0.0000 0.0000 1 2.86680E+01 kpt; spin; max resid(k); each band: 6.86E+00 2.19E+00 8.79E+00 5.67E+00 1.83E+00 1.69E+00 6.38E-01 2.87E+01 -1.00E-01-1.00E-01 0.0000 0.2500 0.0000 1 2.29344E+01 kpt; spin; max resid(k); each band: 4.97E+00 4.42E+00 1.11E+00 4.30E+00 6.46E+00 1.28E+01 9.82E-01 2.29E+01 -1.00E-01-1.00E-01 0.2500 0.2500 0.0000 1 1.11235E+01 kpt; spin; max resid(k); each band: 4.70E+00 4.25E+00 2.75E+00 6.91E+00 3.74E+00 1.08E+01 1.11E+01 4.31E+00 -1.00E-01-1.00E-01 0.5000 0.2500 0.0000 1 1.11235E+01 kpt; spin; max resid(k); each band: 4.70E+00 4.25E+00 2.75E+00 6.91E+00 3.74E+00 1.08E+01 1.11E+01 4.31E+00 -1.00E-01-1.00E-01 -0.2500 0.2500 0.0000 1 2.29344E+01 kpt; spin; max resid(k); each band: 4.97E+00 4.42E+00 1.11E+00 4.30E+00 6.46E+00 1.28E+01 9.82E-01 2.29E+01 -1.00E-01-1.00E-01 0.0000 0.5000 0.0000 1 2.86680E+01 kpt; spin; max resid(k); each band: 6.86E+00 2.19E+00 8.79E+00 5.67E+00 1.83E+00 1.69E+00 6.38E-01 2.87E+01 -1.00E-01-1.00E-01 0.2500 0.5000 0.0000 1 1.11235E+01 kpt; spin; max resid(k); each band: 4.70E+00 4.25E+00 2.75E+00 6.91E+00 3.74E+00 1.08E+01 1.11E+01 4.31E+00 -1.00E-01-1.00E-01 0.5000 0.5000 0.0000 1 2.86680E+01 kpt; spin; max resid(k); each band: 6.86E+00 2.19E+00 8.79E+00 5.67E+00 1.83E+00 1.69E+00 6.38E-01 2.87E+01 -1.00E-01-1.00E-01 0.0000 0.0000 0.2500 1 2.14085E+01 kpt; spin; max resid(k); each band: 4.71E+00 2.91E+00 3.69E+00 2.14E+01 5.18E+00 5.18E+00 5.16E+00 5.16E+00 -1.00E-01-1.00E-01 0.2500 0.0000 0.2500 1 1.80980E+01 kpt; spin; max resid(k); each band: 4.67E+00 3.16E+00 5.48E+00 3.52E+00 6.24E+00 1.81E+01 2.45E+00 1.63E+01 -1.00E-01-1.00E-01 0.5000 0.0000 0.2500 1 1.31530E+01 kpt; spin; max resid(k); each band: 2.27E+00 6.33E+00 5.32E+00 4.24E+00 9.11E+00 6.61E+00 2.11E+00 1.32E+01 -1.00E-01-1.00E-01 -0.2500 0.0000 0.2500 1 1.80980E+01 kpt; spin; max resid(k); each band: 4.67E+00 3.16E+00 5.48E+00 3.52E+00 6.24E+00 1.81E+01 2.45E+00 1.63E+01 -1.00E-01-1.00E-01 0.0000 0.2500 0.2500 1 1.80980E+01 kpt; spin; max resid(k); each band: 4.67E+00 3.16E+00 5.48E+00 3.52E+00 6.24E+00 1.81E+01 2.45E+00 1.63E+01 -1.00E-01-1.00E-01 0.2500 0.2500 0.2500 1 1.22907E+01 kpt; spin; max resid(k); each band: 4.57E+00 2.77E+00 2.55E+00 8.99E+00 6.99E+00 1.23E+01 7.37E+00 6.99E+00 -1.00E-01-1.00E-01 0.5000 0.2500 0.2500 1 1.22907E+01 kpt; spin; max resid(k); each band: 4.57E+00 2.77E+00 2.55E+00 8.99E+00 6.99E+00 1.23E+01 7.37E+00 6.99E+00 -1.00E-01-1.00E-01 -0.2500 0.2500 0.2500 1 1.80980E+01 kpt; spin; max resid(k); each band: 4.67E+00 3.16E+00 5.48E+00 3.52E+00 6.24E+00 1.81E+01 2.45E+00 1.63E+01 -1.00E-01-1.00E-01 0.0000 0.5000 0.2500 1 1.31530E+01 kpt; spin; max resid(k); each band: 2.27E+00 6.33E+00 5.32E+00 4.24E+00 9.11E+00 6.61E+00 2.11E+00 1.32E+01 -1.00E-01-1.00E-01 0.2500 0.5000 0.2500 1 1.22907E+01 kpt; spin; max resid(k); each band: 4.57E+00 2.77E+00 2.55E+00 8.99E+00 6.99E+00 1.23E+01 7.37E+00 6.99E+00 -1.00E-01-1.00E-01 0.5000 0.5000 0.2500 1 1.31530E+01 kpt; spin; max resid(k); each band: 2.27E+00 6.33E+00 5.32E+00 4.24E+00 9.11E+00 6.61E+00 2.11E+00 1.32E+01 -1.00E-01-1.00E-01 -0.2500 0.5000 0.2500 1 1.22907E+01 kpt; spin; max resid(k); each band: 4.57E+00 2.77E+00 2.55E+00 8.99E+00 6.99E+00 1.23E+01 7.37E+00 6.99E+00 -1.00E-01-1.00E-01 0.0000 -0.2500 0.2500 1 1.80980E+01 kpt; spin; max resid(k); each band: 4.67E+00 3.16E+00 5.48E+00 3.52E+00 6.24E+00 1.81E+01 2.45E+00 1.63E+01 -1.00E-01-1.00E-01 0.2500 -0.2500 0.2500 1 1.80980E+01 kpt; spin; max resid(k); each band: 4.67E+00 3.16E+00 5.48E+00 3.52E+00 6.24E+00 1.81E+01 2.45E+00 1.63E+01 -1.00E-01-1.00E-01 0.5000 -0.2500 0.2500 1 1.22907E+01 kpt; spin; max resid(k); each band: 4.57E+00 2.77E+00 2.55E+00 8.99E+00 6.99E+00 1.23E+01 7.37E+00 6.99E+00 -1.00E-01-1.00E-01 -0.2500 -0.2500 0.2500 1 1.22907E+01 kpt; spin; max resid(k); each band: 4.57E+00 2.77E+00 2.55E+00 8.99E+00 6.99E+00 1.23E+01 7.37E+00 6.99E+00 -1.00E-01-1.00E-01 0.0000 0.0000 0.5000 1 2.17855E+01 kpt; spin; max resid(k); each band: 1.44E+00 6.07E+00 4.14E+00 2.18E+01 1.13E+01 1.13E+01 5.46E+00 5.46E+00 -1.00E-01-1.00E-01 0.2500 0.0000 0.5000 1 1.28440E+01 kpt; spin; max resid(k); each band: 1.60E+00 6.22E+00 5.94E+00 9.63E+00 4.37E+00 1.28E+01 1.07E+01 1.88E+00 -1.00E-01-1.00E-01 0.5000 0.0000 0.5000 1 2.40758E+01 kpt; spin; max resid(k); each band: 1.99E+00 6.36E-01 3.71E+00 1.20E+01 5.88E+00 2.41E+01 1.20E+01 9.80E-01 -1.00E-01-1.00E-01 0.0000 0.2500 0.5000 1 1.28440E+01 kpt; spin; max resid(k); each band: 1.60E+00 6.22E+00 5.94E+00 9.63E+00 4.37E+00 1.28E+01 1.07E+01 1.88E+00 -1.00E-01-1.00E-01 0.2500 0.2500 0.5000 1 2.08075E+01 kpt; spin; max resid(k); each band: 2.30E+00 5.25E+00 3.23E+00 1.68E+00 7.08E+00 2.08E+01 1.30E+01 3.73E+00 -1.00E-01-1.00E-01 0.5000 0.2500 0.5000 1 2.08075E+01 kpt; spin; max resid(k); each band: 2.30E+00 5.25E+00 3.23E+00 1.68E+00 7.08E+00 2.08E+01 1.30E+01 3.73E+00 -1.00E-01-1.00E-01 -0.2500 0.2500 0.5000 1 1.28440E+01 kpt; spin; max resid(k); each band: 1.60E+00 6.22E+00 5.94E+00 9.63E+00 4.37E+00 1.28E+01 1.07E+01 1.88E+00 -1.00E-01-1.00E-01 0.0000 0.5000 0.5000 1 2.40758E+01 kpt; spin; max resid(k); each band: 1.99E+00 6.36E-01 3.71E+00 1.20E+01 5.88E+00 2.41E+01 1.20E+01 9.80E-01 -1.00E-01-1.00E-01 0.2500 0.5000 0.5000 1 2.08075E+01 kpt; spin; max resid(k); each band: 2.30E+00 5.25E+00 3.23E+00 1.68E+00 7.08E+00 2.08E+01 1.30E+01 3.73E+00 -1.00E-01-1.00E-01 0.5000 0.5000 0.5000 1 2.40758E+01 kpt; spin; max resid(k); each band: 1.99E+00 6.36E-01 3.71E+00 1.20E+01 5.88E+00 2.41E+01 1.20E+01 9.80E-01 -1.00E-01-1.00E-01 Thirteen components of 2nd-order total energy (hartree) are 1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions kin0= 2.69383073E+01 eigvalue= 2.81667405E+00 local= 1.67482464E+00 4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs loc psp = -1.22027500E+02 Hartree= 2.86490619E+01 xc= -4.83182231E+00 note that "loc psp" includes a xc core correction that could be resolved 7,8,9: eventually, occupation + non-local contributions edocc= 1.02297470E+01 enl0= 1.27219434E+00 enl1= -1.79619273E+01 1-9 gives the relaxation energy (to be shifted if some occ is /=2.0) erelax= -7.32404401E+01 10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald fr.local= 3.29837502E+01 fr.nonlo= 6.80566383E+00 Ewald= 5.92326231E+01 13,14 Frozen wf xc core corrections (1) and (2) frxc 1 = -5.13397476E+00 frxc 2 = 2.13159940E+00 Resulting in : 2DEtotal= 0.2277922161E+02 Ha. Also 2DEtotal= 0.619854143213E+03 eV (2DErelax= -7.3240440141E+01 Ha. 2DEnonrelax= 9.6019661749E+01 Ha) ( non-var. 2DEtotal : 2.6024948243E+01 Ha) -------------------------------------------------------------------------------- Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000 Perturbation : displacement of atom 2 along direction 1 The set of symmetries contains only one element for this perturbation. symkpt : the number of k-points, thanks to the symmetries, is reduced to 36 . -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t90o_DS7_WFK - newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86 - newkpt: read input wf with ikpt,npw= 5 88, make ikpt,npw= 4 88 - newkpt: read input wf with ikpt,npw= 6 89, make ikpt,npw= 5 89 - newkpt: read input wf with ikpt,npw= 7 89, make ikpt,npw= 6 89 - newkpt: read input wf with ikpt,npw= 8 88, make ikpt,npw= 7 88 - newkpt: read input wf with ikpt,npw= 9 43, make ikpt,npw= 8 86 - newkpt: read input wf with ikpt,npw= 10 89, make ikpt,npw= 9 89 - newkpt: read input wf with ikpt,npw= 11 43, make ikpt,npw= 10 86 - newkpt: read input wf with ikpt,npw= 17 98, make ikpt,npw= 11 98 - newkpt: read input wf with ikpt,npw= 18 95, make ikpt,npw= 12 95 - newkpt: read input wf with ikpt,npw= 19 82, make ikpt,npw= 13 82 - newkpt: read input wf with ikpt,npw= 20 95, make ikpt,npw= 14 95 - newkpt: read input wf with ikpt,npw= 21 95, make ikpt,npw= 15 95 - newkpt: read input wf with ikpt,npw= 22 91, make ikpt,npw= 16 91 - newkpt: read input wf with ikpt,npw= 23 91, make ikpt,npw= 17 91 - newkpt: read input wf with ikpt,npw= 24 95, make ikpt,npw= 18 95 - newkpt: read input wf with ikpt,npw= 25 82, make ikpt,npw= 19 82 - newkpt: read input wf with ikpt,npw= 26 91, make ikpt,npw= 20 91 - newkpt: read input wf with ikpt,npw= 27 82, make ikpt,npw= 21 82 - newkpt: read input wf with ikpt,npw= 28 91, make ikpt,npw= 22 91 - newkpt: read input wf with ikpt,npw= 29 95, make ikpt,npw= 23 95 - newkpt: read input wf with ikpt,npw= 30 95, make ikpt,npw= 24 95 - newkpt: read input wf with ikpt,npw= 31 91, make ikpt,npw= 25 91 - newkpt: read input wf with ikpt,npw= 32 91, make ikpt,npw= 26 91 - newkpt: read input wf with ikpt,npw= 33 52, make ikpt,npw= 27 104 - newkpt: read input wf with ikpt,npw= 34 94, make ikpt,npw= 28 94 - newkpt: read input wf with ikpt,npw= 35 42, make ikpt,npw= 29 84 - newkpt: read input wf with ikpt,npw= 37 94, make ikpt,npw= 30 94 - newkpt: read input wf with ikpt,npw= 38 90, make ikpt,npw= 31 90 - newkpt: read input wf with ikpt,npw= 39 90, make ikpt,npw= 32 90 - newkpt: read input wf with ikpt,npw= 40 94, make ikpt,npw= 33 94 - newkpt: read input wf with ikpt,npw= 41 42, make ikpt,npw= 34 84 - newkpt: read input wf with ikpt,npw= 42 90, make ikpt,npw= 35 90 - newkpt: read input wf with ikpt,npw= 43 42, make ikpt,npw= 36 84 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t90o_DS7_WFK - newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86 - newkpt: read input wf with ikpt,npw= 5 88, make ikpt,npw= 4 88 - newkpt: read input wf with ikpt,npw= 6 89, make ikpt,npw= 5 89 - newkpt: read input wf with ikpt,npw= 7 89, make ikpt,npw= 6 89 - newkpt: read input wf with ikpt,npw= 8 88, make ikpt,npw= 7 88 - newkpt: read input wf with ikpt,npw= 9 43, make ikpt,npw= 8 86 - newkpt: read input wf with ikpt,npw= 10 89, make ikpt,npw= 9 89 - newkpt: read input wf with ikpt,npw= 11 43, make ikpt,npw= 10 86 - newkpt: read input wf with ikpt,npw= 17 98, make ikpt,npw= 11 98 - newkpt: read input wf with ikpt,npw= 18 95, make ikpt,npw= 12 95 - newkpt: read input wf with ikpt,npw= 19 82, make ikpt,npw= 13 82 - newkpt: read input wf with ikpt,npw= 20 95, make ikpt,npw= 14 95 - newkpt: read input wf with ikpt,npw= 21 95, make ikpt,npw= 15 95 - newkpt: read input wf with ikpt,npw= 22 91, make ikpt,npw= 16 91 - newkpt: read input wf with ikpt,npw= 23 91, make ikpt,npw= 17 91 - newkpt: read input wf with ikpt,npw= 24 95, make ikpt,npw= 18 95 - newkpt: read input wf with ikpt,npw= 25 82, make ikpt,npw= 19 82 - newkpt: read input wf with ikpt,npw= 26 91, make ikpt,npw= 20 91 - newkpt: read input wf with ikpt,npw= 27 82, make ikpt,npw= 21 82 - newkpt: read input wf with ikpt,npw= 28 91, make ikpt,npw= 22 91 - newkpt: read input wf with ikpt,npw= 29 95, make ikpt,npw= 23 95 - newkpt: read input wf with ikpt,npw= 30 95, make ikpt,npw= 24 95 - newkpt: read input wf with ikpt,npw= 31 91, make ikpt,npw= 25 91 - newkpt: read input wf with ikpt,npw= 32 91, make ikpt,npw= 26 91 - newkpt: read input wf with ikpt,npw= 33 52, make ikpt,npw= 27 104 - newkpt: read input wf with ikpt,npw= 34 94, make ikpt,npw= 28 94 - newkpt: read input wf with ikpt,npw= 35 42, make ikpt,npw= 29 84 - newkpt: read input wf with ikpt,npw= 37 94, make ikpt,npw= 30 94 - newkpt: read input wf with ikpt,npw= 38 90, make ikpt,npw= 31 90 - newkpt: read input wf with ikpt,npw= 39 90, make ikpt,npw= 32 90 - newkpt: read input wf with ikpt,npw= 40 94, make ikpt,npw= 33 94 - newkpt: read input wf with ikpt,npw= 41 42, make ikpt,npw= 34 84 - newkpt: read input wf with ikpt,npw= 42 90, make ikpt,npw= 35 90 - newkpt: read input wf with ikpt,npw= 43 42, make ikpt,npw= 36 84 dfpt_looppert : total number of electrons, from k and k+q fully or partially occupied states are 8.000000E+00 and 8.000000E+00. Initialisation of the first-order wave-functions : ireadwf= 0 P newkpt: treating 10 bands with npw= 97 for ikpt= 1 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 2 by node 0 P newkpt: treating 10 bands with npw= 86 for ikpt= 3 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 4 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 5 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 6 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 7 by node 0 P newkpt: treating 10 bands with npw= 86 for ikpt= 8 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 9 by node 0 P newkpt: treating 10 bands with npw= 86 for ikpt= 10 by node 0 P newkpt: treating 10 bands with npw= 98 for ikpt= 11 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 12 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 13 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 14 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 15 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 16 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 17 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 18 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 19 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 20 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 21 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 22 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 23 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 24 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 25 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 26 by node 0 P newkpt: treating 10 bands with npw= 104 for ikpt= 27 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 28 by node 0 P newkpt: treating 10 bands with npw= 84 for ikpt= 29 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 30 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 31 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 32 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 33 by node 0 P newkpt: treating 10 bands with npw= 84 for ikpt= 34 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 35 by node 0 P newkpt: treating 10 bands with npw= 84 for ikpt= 36 by node 0 scprqt: WARNING - nstep= 1 was not enough non-SCF iterations to converge; maximum residual= 2.094E+01 exceeds tolwfr= 1.000E-14 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 2.2076E+00; max= 2.0939E+01 0.0000 0.0000 0.0000 1 1.02183E+01 kpt; spin; max resid(k); each band: 1.65E+00 8.14E-02 3.79E+00 8.76E+00 9.36E+00 3.09E+00 9.23E+00 1.02E+01 -1.00E-01-1.00E-01 0.2500 0.0000 0.0000 1 4.54709E+00 kpt; spin; max resid(k); each band: 1.46E+00 4.60E-01 2.63E+00 2.08E+00 4.55E+00 3.71E+00 2.46E+00 2.85E+00 -1.00E-01-1.00E-01 0.5000 0.0000 0.0000 1 3.68251E+00 kpt; spin; max resid(k); each band: 1.23E+00 9.58E-01 2.31E+00 9.52E-01 2.61E+00 1.71E+00 6.32E-01 3.68E+00 -1.00E-01-1.00E-01 0.0000 0.2500 0.0000 1 8.84400E+00 kpt; spin; max resid(k); each band: 1.65E+00 1.41E-01 3.10E+00 4.47E+00 5.87E+00 4.95E-01 3.63E+00 8.84E+00 -1.00E-01-1.00E-01 0.2500 0.2500 0.0000 1 4.79140E+00 kpt; spin; max resid(k); each band: 1.46E+00 1.15E+00 1.82E+00 6.72E-01 3.76E+00 1.74E+00 2.83E+00 4.79E+00 -1.00E-01-1.00E-01 0.5000 0.2500 0.0000 1 3.34399E+00 kpt; spin; max resid(k); each band: 9.66E-01 1.30E+00 1.55E+00 1.81E+00 1.83E+00 2.76E+00 1.10E+00 3.34E+00 -1.00E-01-1.00E-01 -0.2500 0.2500 0.0000 1 4.54709E+00 kpt; spin; max resid(k); each band: 1.46E+00 4.60E-01 2.63E+00 2.08E+00 4.55E+00 3.71E+00 2.46E+00 2.85E+00 -1.00E-01-1.00E-01 0.0000 0.5000 0.0000 1 1.13664E+01 kpt; spin; max resid(k); each band: 2.67E+00 6.77E-01 4.24E-01 2.23E-01 8.42E+00 3.77E+00 2.10E+00 1.14E+01 -1.00E-01-1.00E-01 0.2500 0.5000 0.0000 1 4.79140E+00 kpt; spin; max resid(k); each band: 1.46E+00 1.15E+00 1.82E+00 6.72E-01 3.76E+00 1.74E+00 2.83E+00 4.79E+00 -1.00E-01-1.00E-01 0.5000 0.5000 0.0000 1 3.68251E+00 kpt; spin; max resid(k); each band: 1.23E+00 9.58E-01 2.31E+00 9.52E-01 2.61E+00 1.71E+00 6.32E-01 3.68E+00 -1.00E-01-1.00E-01 0.0000 0.0000 0.2500 1 1.09062E+01 kpt; spin; max resid(k); each band: 1.66E+00 1.66E+00 2.32E+00 3.64E+00 8.53E+00 9.82E+00 9.45E+00 1.09E+01 -1.00E-01-1.00E-01 0.2500 0.0000 0.2500 1 4.16720E+00 kpt; spin; max resid(k); each band: 1.46E+00 1.40E+00 1.96E+00 2.35E+00 3.59E+00 4.17E+00 2.71E+00 3.58E+00 -1.00E-01-1.00E-01 0.5000 0.0000 0.2500 1 2.54391E+00 kpt; spin; max resid(k); each band: 9.74E-01 1.18E+00 1.65E+00 1.47E+00 2.44E+00 2.54E+00 7.70E-01 1.86E+00 -1.00E-01-1.00E-01 -0.2500 0.0000 0.2500 1 4.16720E+00 kpt; spin; max resid(k); each band: 1.46E+00 1.40E+00 1.96E+00 2.35E+00 3.59E+00 4.17E+00 2.71E+00 3.58E+00 -1.00E-01-1.00E-01 0.0000 0.2500 0.2500 1 8.17041E+00 kpt; spin; max resid(k); each band: 1.66E+00 1.57E+00 1.15E+00 5.80E+00 2.95E+00 5.11E+00 4.06E+00 8.17E+00 -1.00E-01-1.00E-01 0.2500 0.2500 0.2500 1 4.90746E+00 kpt; spin; max resid(k); each band: 1.44E+00 1.23E+00 1.84E+00 1.43E+00 1.92E+00 1.76E+00 4.40E+00 4.91E+00 -1.00E-01-1.00E-01 0.5000 0.2500 0.2500 1 2.97600E+00 kpt; spin; max resid(k); each band: 9.88E-01 1.12E+00 1.56E+00 1.97E+00 1.13E+00 2.35E+00 2.23E+00 2.98E+00 -1.00E-01-1.00E-01 -0.2500 0.2500 0.2500 1 4.16720E+00 kpt; spin; max resid(k); each band: 1.46E+00 1.40E+00 1.96E+00 2.35E+00 3.59E+00 4.17E+00 2.71E+00 3.58E+00 -1.00E-01-1.00E-01 0.0000 0.5000 0.2500 1 5.71297E+00 kpt; spin; max resid(k); each band: 6.08E-01 2.45E+00 1.19E+00 3.32E+00 4.84E+00 3.46E+00 2.49E+00 5.71E+00 -1.00E-01-1.00E-01 0.2500 0.5000 0.2500 1 4.90746E+00 kpt; spin; max resid(k); each band: 1.44E+00 1.23E+00 1.84E+00 1.43E+00 1.92E+00 1.76E+00 4.40E+00 4.91E+00 -1.00E-01-1.00E-01 0.5000 0.5000 0.2500 1 2.54391E+00 kpt; spin; max resid(k); each band: 9.74E-01 1.18E+00 1.65E+00 1.47E+00 2.44E+00 2.54E+00 7.70E-01 1.86E+00 -1.00E-01-1.00E-01 -0.2500 0.5000 0.2500 1 4.90746E+00 kpt; spin; max resid(k); each band: 1.44E+00 1.23E+00 1.84E+00 1.43E+00 1.92E+00 1.76E+00 4.40E+00 4.91E+00 -1.00E-01-1.00E-01 0.0000 -0.2500 0.2500 1 8.17041E+00 kpt; spin; max resid(k); each band: 1.66E+00 1.57E+00 1.15E+00 5.80E+00 2.95E+00 5.11E+00 4.06E+00 8.17E+00 -1.00E-01-1.00E-01 0.2500 -0.2500 0.2500 1 4.16720E+00 kpt; spin; max resid(k); each band: 1.46E+00 1.40E+00 1.96E+00 2.35E+00 3.59E+00 4.17E+00 2.71E+00 3.58E+00 -1.00E-01-1.00E-01 0.5000 -0.2500 0.2500 1 2.97600E+00 kpt; spin; max resid(k); each band: 9.88E-01 1.12E+00 1.56E+00 1.97E+00 1.13E+00 2.35E+00 2.23E+00 2.98E+00 -1.00E-01-1.00E-01 -0.2500 -0.2500 0.2500 1 4.90746E+00 kpt; spin; max resid(k); each band: 1.44E+00 1.23E+00 1.84E+00 1.43E+00 1.92E+00 1.76E+00 4.40E+00 4.91E+00 -1.00E-01-1.00E-01 0.0000 0.0000 0.5000 1 2.09390E+01 kpt; spin; max resid(k); each band: 3.33E+00 3.53E-02 6.28E+00 5.76E-02 1.90E+01 2.09E+01 4.93E-01 4.25E+00 -1.00E-01-1.00E-01 0.2500 0.0000 0.5000 1 4.97533E+00 kpt; spin; max resid(k); each band: 2.76E+00 1.49E-01 3.66E+00 1.68E+00 4.05E+00 5.52E-01 4.98E+00 1.34E+00 -1.00E-01-1.00E-01 0.5000 0.0000 0.5000 1 4.61113E+00 kpt; spin; max resid(k); each band: 1.50E+00 2.22E-01 2.40E+00 1.06E+00 4.61E+00 1.76E+00 9.31E-01 1.49E+00 -1.00E-01-1.00E-01 0.0000 0.2500 0.5000 1 1.26362E+01 kpt; spin; max resid(k); each band: 3.22E+00 6.02E-02 2.68E+00 2.79E-01 1.26E+01 1.43E-01 6.78E+00 3.94E+00 -1.00E-01-1.00E-01 0.2500 0.2500 0.5000 1 7.74012E+00 kpt; spin; max resid(k); each band: 2.56E+00 2.16E-01 3.62E+00 4.24E-01 1.31E+00 1.71E+00 7.74E+00 1.95E+00 -1.00E-01-1.00E-01 0.5000 0.2500 0.5000 1 3.10128E+00 kpt; spin; max resid(k); each band: 1.70E+00 5.15E-01 2.95E+00 8.45E-01 2.24E+00 1.25E+00 2.06E+00 3.10E+00 -1.00E-01-1.00E-01 -0.2500 0.2500 0.5000 1 4.97533E+00 kpt; spin; max resid(k); each band: 2.76E+00 1.49E-01 3.66E+00 1.68E+00 4.05E+00 5.52E-01 4.98E+00 1.34E+00 -1.00E-01-1.00E-01 0.0000 0.5000 0.5000 1 1.03904E+01 kpt; spin; max resid(k); each band: 2.22E-01 7.30E-02 7.14E+00 1.96E-01 1.04E+01 3.19E-01 3.11E+00 4.56E+00 -1.00E-01-1.00E-01 0.2500 0.5000 0.5000 1 7.74012E+00 kpt; spin; max resid(k); each band: 2.56E+00 2.16E-01 3.62E+00 4.24E-01 1.31E+00 1.71E+00 7.74E+00 1.95E+00 -1.00E-01-1.00E-01 0.5000 0.5000 0.5000 1 4.61113E+00 kpt; spin; max resid(k); each band: 1.50E+00 2.22E-01 2.40E+00 1.06E+00 4.61E+00 1.76E+00 9.31E-01 1.49E+00 -1.00E-01-1.00E-01 Thirteen components of 2nd-order total energy (hartree) are 1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions kin0= 8.00494007E+00 eigvalue= 8.61383512E-01 local= 8.53966610E-01 4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs loc psp = -2.23619809E+01 Hartree= 1.45979927E+00 xc= -6.43925608E-01 note that "loc psp" includes a xc core correction that could be resolved 7,8,9: eventually, occupation + non-local contributions edocc= 2.04936677E+00 enl0= 3.97324812E-01 enl1= -5.26992477E+00 1-9 gives the relaxation energy (to be shifted if some occ is /=2.0) erelax= -1.46490502E+01 10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald fr.local= 1.24380042E+01 fr.nonlo= 2.61816128E+00 Ewald= 1.36412004E+00 13,14 Frozen wf xc core corrections (1) and (2) frxc 1 = -1.97324715E+00 frxc 2 = 9.07253989E-01 Resulting in : 2DEtotal= 0.7052421083E+00 Ha. Also 2DEtotal= 0.191906137227E+02 eV (2DErelax= -1.4649050234E+01 Ha. 2DEnonrelax= 1.5354292343E+01 Ha) ( non-var. 2DEtotal : 1.5383395036E+00 Ha) -------------------------------------------------------------------------------- Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000 Perturbation : displacement of atom 2 along direction 2 The set of symmetries contains only one element for this perturbation. symkpt : the number of k-points, thanks to the symmetries, is reduced to 36 . -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t90o_DS7_WFK - newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86 - newkpt: read input wf with ikpt,npw= 5 88, make ikpt,npw= 4 88 - newkpt: read input wf with ikpt,npw= 6 89, make ikpt,npw= 5 89 - newkpt: read input wf with ikpt,npw= 7 89, make ikpt,npw= 6 89 - newkpt: read input wf with ikpt,npw= 8 88, make ikpt,npw= 7 88 - newkpt: read input wf with ikpt,npw= 9 43, make ikpt,npw= 8 86 - newkpt: read input wf with ikpt,npw= 10 89, make ikpt,npw= 9 89 - newkpt: read input wf with ikpt,npw= 11 43, make ikpt,npw= 10 86 - newkpt: read input wf with ikpt,npw= 17 98, make ikpt,npw= 11 98 - newkpt: read input wf with ikpt,npw= 18 95, make ikpt,npw= 12 95 - newkpt: read input wf with ikpt,npw= 19 82, make ikpt,npw= 13 82 - newkpt: read input wf with ikpt,npw= 20 95, make ikpt,npw= 14 95 - newkpt: read input wf with ikpt,npw= 21 95, make ikpt,npw= 15 95 - newkpt: read input wf with ikpt,npw= 22 91, make ikpt,npw= 16 91 - newkpt: read input wf with ikpt,npw= 23 91, make ikpt,npw= 17 91 - newkpt: read input wf with ikpt,npw= 24 95, make ikpt,npw= 18 95 - newkpt: read input wf with ikpt,npw= 25 82, make ikpt,npw= 19 82 - newkpt: read input wf with ikpt,npw= 26 91, make ikpt,npw= 20 91 - newkpt: read input wf with ikpt,npw= 27 82, make ikpt,npw= 21 82 - newkpt: read input wf with ikpt,npw= 28 91, make ikpt,npw= 22 91 - newkpt: read input wf with ikpt,npw= 29 95, make ikpt,npw= 23 95 - newkpt: read input wf with ikpt,npw= 30 95, make ikpt,npw= 24 95 - newkpt: read input wf with ikpt,npw= 31 91, make ikpt,npw= 25 91 - newkpt: read input wf with ikpt,npw= 32 91, make ikpt,npw= 26 91 - newkpt: read input wf with ikpt,npw= 33 52, make ikpt,npw= 27 104 - newkpt: read input wf with ikpt,npw= 34 94, make ikpt,npw= 28 94 - newkpt: read input wf with ikpt,npw= 35 42, make ikpt,npw= 29 84 - newkpt: read input wf with ikpt,npw= 37 94, make ikpt,npw= 30 94 - newkpt: read input wf with ikpt,npw= 38 90, make ikpt,npw= 31 90 - newkpt: read input wf with ikpt,npw= 39 90, make ikpt,npw= 32 90 - newkpt: read input wf with ikpt,npw= 40 94, make ikpt,npw= 33 94 - newkpt: read input wf with ikpt,npw= 41 42, make ikpt,npw= 34 84 - newkpt: read input wf with ikpt,npw= 42 90, make ikpt,npw= 35 90 - newkpt: read input wf with ikpt,npw= 43 42, make ikpt,npw= 36 84 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t90o_DS7_WFK - newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86 - newkpt: read input wf with ikpt,npw= 5 88, make ikpt,npw= 4 88 - newkpt: read input wf with ikpt,npw= 6 89, make ikpt,npw= 5 89 - newkpt: read input wf with ikpt,npw= 7 89, make ikpt,npw= 6 89 - newkpt: read input wf with ikpt,npw= 8 88, make ikpt,npw= 7 88 - newkpt: read input wf with ikpt,npw= 9 43, make ikpt,npw= 8 86 - newkpt: read input wf with ikpt,npw= 10 89, make ikpt,npw= 9 89 - newkpt: read input wf with ikpt,npw= 11 43, make ikpt,npw= 10 86 - newkpt: read input wf with ikpt,npw= 17 98, make ikpt,npw= 11 98 - newkpt: read input wf with ikpt,npw= 18 95, make ikpt,npw= 12 95 - newkpt: read input wf with ikpt,npw= 19 82, make ikpt,npw= 13 82 - newkpt: read input wf with ikpt,npw= 20 95, make ikpt,npw= 14 95 - newkpt: read input wf with ikpt,npw= 21 95, make ikpt,npw= 15 95 - newkpt: read input wf with ikpt,npw= 22 91, make ikpt,npw= 16 91 - newkpt: read input wf with ikpt,npw= 23 91, make ikpt,npw= 17 91 - newkpt: read input wf with ikpt,npw= 24 95, make ikpt,npw= 18 95 - newkpt: read input wf with ikpt,npw= 25 82, make ikpt,npw= 19 82 - newkpt: read input wf with ikpt,npw= 26 91, make ikpt,npw= 20 91 - newkpt: read input wf with ikpt,npw= 27 82, make ikpt,npw= 21 82 - newkpt: read input wf with ikpt,npw= 28 91, make ikpt,npw= 22 91 - newkpt: read input wf with ikpt,npw= 29 95, make ikpt,npw= 23 95 - newkpt: read input wf with ikpt,npw= 30 95, make ikpt,npw= 24 95 - newkpt: read input wf with ikpt,npw= 31 91, make ikpt,npw= 25 91 - newkpt: read input wf with ikpt,npw= 32 91, make ikpt,npw= 26 91 - newkpt: read input wf with ikpt,npw= 33 52, make ikpt,npw= 27 104 - newkpt: read input wf with ikpt,npw= 34 94, make ikpt,npw= 28 94 - newkpt: read input wf with ikpt,npw= 35 42, make ikpt,npw= 29 84 - newkpt: read input wf with ikpt,npw= 37 94, make ikpt,npw= 30 94 - newkpt: read input wf with ikpt,npw= 38 90, make ikpt,npw= 31 90 - newkpt: read input wf with ikpt,npw= 39 90, make ikpt,npw= 32 90 - newkpt: read input wf with ikpt,npw= 40 94, make ikpt,npw= 33 94 - newkpt: read input wf with ikpt,npw= 41 42, make ikpt,npw= 34 84 - newkpt: read input wf with ikpt,npw= 42 90, make ikpt,npw= 35 90 - newkpt: read input wf with ikpt,npw= 43 42, make ikpt,npw= 36 84 dfpt_looppert : total number of electrons, from k and k+q fully or partially occupied states are 8.000000E+00 and 8.000000E+00. Initialisation of the first-order wave-functions : ireadwf= 0 P newkpt: treating 10 bands with npw= 97 for ikpt= 1 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 2 by node 0 P newkpt: treating 10 bands with npw= 86 for ikpt= 3 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 4 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 5 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 6 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 7 by node 0 P newkpt: treating 10 bands with npw= 86 for ikpt= 8 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 9 by node 0 P newkpt: treating 10 bands with npw= 86 for ikpt= 10 by node 0 P newkpt: treating 10 bands with npw= 98 for ikpt= 11 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 12 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 13 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 14 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 15 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 16 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 17 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 18 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 19 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 20 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 21 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 22 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 23 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 24 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 25 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 26 by node 0 P newkpt: treating 10 bands with npw= 104 for ikpt= 27 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 28 by node 0 P newkpt: treating 10 bands with npw= 84 for ikpt= 29 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 30 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 31 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 32 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 33 by node 0 P newkpt: treating 10 bands with npw= 84 for ikpt= 34 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 35 by node 0 P newkpt: treating 10 bands with npw= 84 for ikpt= 36 by node 0 scprqt: WARNING - nstep= 1 was not enough non-SCF iterations to converge; maximum residual= 2.046E+01 exceeds tolwfr= 1.000E-14 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 2.2076E+00; max= 2.0457E+01 0.0000 0.0000 0.0000 1 9.97039E+00 kpt; spin; max resid(k); each band: 1.65E+00 8.16E-02 3.79E+00 9.21E+00 8.91E+00 3.09E+00 9.97E+00 9.48E+00 -1.00E-01-1.00E-01 0.2500 0.0000 0.0000 1 8.84400E+00 kpt; spin; max resid(k); each band: 1.65E+00 1.41E-01 3.10E+00 4.47E+00 5.87E+00 4.95E-01 3.63E+00 8.84E+00 -1.00E-01-1.00E-01 0.5000 0.0000 0.0000 1 1.13664E+01 kpt; spin; max resid(k); each band: 2.67E+00 6.77E-01 4.24E-01 2.23E-01 8.42E+00 3.77E+00 2.10E+00 1.14E+01 -1.00E-01-1.00E-01 0.0000 0.2500 0.0000 1 4.54709E+00 kpt; spin; max resid(k); each band: 1.46E+00 4.60E-01 2.63E+00 2.08E+00 4.55E+00 3.71E+00 2.46E+00 2.85E+00 -1.00E-01-1.00E-01 0.2500 0.2500 0.0000 1 4.79140E+00 kpt; spin; max resid(k); each band: 1.46E+00 1.15E+00 1.82E+00 6.72E-01 3.76E+00 1.74E+00 2.83E+00 4.79E+00 -1.00E-01-1.00E-01 0.5000 0.2500 0.0000 1 4.79140E+00 kpt; spin; max resid(k); each band: 1.46E+00 1.15E+00 1.82E+00 6.72E-01 3.76E+00 1.74E+00 2.83E+00 4.79E+00 -1.00E-01-1.00E-01 -0.2500 0.2500 0.0000 1 4.54709E+00 kpt; spin; max resid(k); each band: 1.46E+00 4.60E-01 2.63E+00 2.08E+00 4.55E+00 3.71E+00 2.46E+00 2.85E+00 -1.00E-01-1.00E-01 0.0000 0.5000 0.0000 1 3.68251E+00 kpt; spin; max resid(k); each band: 1.23E+00 9.58E-01 2.31E+00 9.52E-01 2.61E+00 1.71E+00 6.32E-01 3.68E+00 -1.00E-01-1.00E-01 0.2500 0.5000 0.0000 1 3.34399E+00 kpt; spin; max resid(k); each band: 9.66E-01 1.30E+00 1.55E+00 1.81E+00 1.83E+00 2.76E+00 1.10E+00 3.34E+00 -1.00E-01-1.00E-01 0.5000 0.5000 0.0000 1 3.68251E+00 kpt; spin; max resid(k); each band: 1.23E+00 9.58E-01 2.31E+00 9.52E-01 2.61E+00 1.71E+00 6.32E-01 3.68E+00 -1.00E-01-1.00E-01 0.0000 0.0000 0.2500 1 1.05431E+01 kpt; spin; max resid(k); each band: 1.66E+00 1.66E+00 2.32E+00 3.64E+00 9.49E+00 8.85E+00 1.05E+01 9.82E+00 -1.00E-01-1.00E-01 0.2500 0.0000 0.2500 1 8.17041E+00 kpt; spin; max resid(k); each band: 1.66E+00 1.57E+00 1.15E+00 5.80E+00 2.95E+00 5.11E+00 4.06E+00 8.17E+00 -1.00E-01-1.00E-01 0.5000 0.0000 0.2500 1 5.71297E+00 kpt; spin; max resid(k); each band: 6.08E-01 2.45E+00 1.19E+00 3.32E+00 4.84E+00 3.46E+00 2.49E+00 5.71E+00 -1.00E-01-1.00E-01 -0.2500 0.0000 0.2500 1 8.17041E+00 kpt; spin; max resid(k); each band: 1.66E+00 1.57E+00 1.15E+00 5.80E+00 2.95E+00 5.11E+00 4.06E+00 8.17E+00 -1.00E-01-1.00E-01 0.0000 0.2500 0.2500 1 4.16720E+00 kpt; spin; max resid(k); each band: 1.46E+00 1.40E+00 1.96E+00 2.35E+00 3.59E+00 4.17E+00 2.71E+00 3.58E+00 -1.00E-01-1.00E-01 0.2500 0.2500 0.2500 1 4.90746E+00 kpt; spin; max resid(k); each band: 1.44E+00 1.23E+00 1.84E+00 1.43E+00 1.92E+00 1.76E+00 4.40E+00 4.91E+00 -1.00E-01-1.00E-01 0.5000 0.2500 0.2500 1 4.90746E+00 kpt; spin; max resid(k); each band: 1.44E+00 1.23E+00 1.84E+00 1.43E+00 1.92E+00 1.76E+00 4.40E+00 4.91E+00 -1.00E-01-1.00E-01 -0.2500 0.2500 0.2500 1 4.16720E+00 kpt; spin; max resid(k); each band: 1.46E+00 1.40E+00 1.96E+00 2.35E+00 3.59E+00 4.17E+00 2.71E+00 3.58E+00 -1.00E-01-1.00E-01 0.0000 0.5000 0.2500 1 2.54391E+00 kpt; spin; max resid(k); each band: 9.74E-01 1.18E+00 1.65E+00 1.47E+00 2.44E+00 2.54E+00 7.70E-01 1.86E+00 -1.00E-01-1.00E-01 0.2500 0.5000 0.2500 1 2.97600E+00 kpt; spin; max resid(k); each band: 9.88E-01 1.12E+00 1.56E+00 1.97E+00 1.13E+00 2.35E+00 2.23E+00 2.98E+00 -1.00E-01-1.00E-01 0.5000 0.5000 0.2500 1 2.54391E+00 kpt; spin; max resid(k); each band: 9.74E-01 1.18E+00 1.65E+00 1.47E+00 2.44E+00 2.54E+00 7.70E-01 1.86E+00 -1.00E-01-1.00E-01 -0.2500 0.5000 0.2500 1 2.97600E+00 kpt; spin; max resid(k); each band: 9.88E-01 1.12E+00 1.56E+00 1.97E+00 1.13E+00 2.35E+00 2.23E+00 2.98E+00 -1.00E-01-1.00E-01 0.0000 -0.2500 0.2500 1 4.16720E+00 kpt; spin; max resid(k); each band: 1.46E+00 1.40E+00 1.96E+00 2.35E+00 3.59E+00 4.17E+00 2.71E+00 3.58E+00 -1.00E-01-1.00E-01 0.2500 -0.2500 0.2500 1 4.16720E+00 kpt; spin; max resid(k); each band: 1.46E+00 1.40E+00 1.96E+00 2.35E+00 3.59E+00 4.17E+00 2.71E+00 3.58E+00 -1.00E-01-1.00E-01 0.5000 -0.2500 0.2500 1 4.90746E+00 kpt; spin; max resid(k); each band: 1.44E+00 1.23E+00 1.84E+00 1.43E+00 1.92E+00 1.76E+00 4.40E+00 4.91E+00 -1.00E-01-1.00E-01 -0.2500 -0.2500 0.2500 1 4.90746E+00 kpt; spin; max resid(k); each band: 1.44E+00 1.23E+00 1.84E+00 1.43E+00 1.92E+00 1.76E+00 4.40E+00 4.91E+00 -1.00E-01-1.00E-01 0.0000 0.0000 0.5000 1 2.04566E+01 kpt; spin; max resid(k); each band: 3.33E+00 3.53E-02 6.28E+00 5.76E-02 2.05E+01 1.95E+01 3.31E+00 1.43E+00 -1.00E-01-1.00E-01 0.2500 0.0000 0.5000 1 1.26362E+01 kpt; spin; max resid(k); each band: 3.22E+00 6.02E-02 2.68E+00 2.79E-01 1.26E+01 1.43E-01 6.78E+00 3.94E+00 -1.00E-01-1.00E-01 0.5000 0.0000 0.5000 1 1.03904E+01 kpt; spin; max resid(k); each band: 2.22E-01 7.30E-02 7.14E+00 1.96E-01 1.04E+01 3.19E-01 3.11E+00 4.56E+00 -1.00E-01-1.00E-01 0.0000 0.2500 0.5000 1 4.97533E+00 kpt; spin; max resid(k); each band: 2.76E+00 1.49E-01 3.66E+00 1.68E+00 4.05E+00 5.52E-01 4.98E+00 1.34E+00 -1.00E-01-1.00E-01 0.2500 0.2500 0.5000 1 7.74012E+00 kpt; spin; max resid(k); each band: 2.56E+00 2.16E-01 3.62E+00 4.24E-01 1.31E+00 1.71E+00 7.74E+00 1.95E+00 -1.00E-01-1.00E-01 0.5000 0.2500 0.5000 1 7.74012E+00 kpt; spin; max resid(k); each band: 2.56E+00 2.16E-01 3.62E+00 4.24E-01 1.31E+00 1.71E+00 7.74E+00 1.95E+00 -1.00E-01-1.00E-01 -0.2500 0.2500 0.5000 1 4.97533E+00 kpt; spin; max resid(k); each band: 2.76E+00 1.49E-01 3.66E+00 1.68E+00 4.05E+00 5.52E-01 4.98E+00 1.34E+00 -1.00E-01-1.00E-01 0.0000 0.5000 0.5000 1 4.61113E+00 kpt; spin; max resid(k); each band: 1.50E+00 2.22E-01 2.40E+00 1.06E+00 4.61E+00 1.76E+00 9.31E-01 1.49E+00 -1.00E-01-1.00E-01 0.2500 0.5000 0.5000 1 3.10128E+00 kpt; spin; max resid(k); each band: 1.70E+00 5.15E-01 2.95E+00 8.45E-01 2.24E+00 1.25E+00 2.06E+00 3.10E+00 -1.00E-01-1.00E-01 0.5000 0.5000 0.5000 1 4.61113E+00 kpt; spin; max resid(k); each band: 1.50E+00 2.22E-01 2.40E+00 1.06E+00 4.61E+00 1.76E+00 9.31E-01 1.49E+00 -1.00E-01-1.00E-01 Thirteen components of 2nd-order total energy (hartree) are 1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions kin0= 8.00496001E+00 eigvalue= 8.61389519E-01 local= 8.53946968E-01 4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs loc psp = -2.23619809E+01 Hartree= 1.45979927E+00 xc= -6.43925606E-01 note that "loc psp" includes a xc core correction that could be resolved 7,8,9: eventually, occupation + non-local contributions edocc= 2.04935037E+00 enl0= 3.97335206E-01 enl1= -5.26992010E+00 1-9 gives the relaxation energy (to be shifted if some occ is /=2.0) erelax= -1.46490453E+01 10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald fr.local= 1.24380042E+01 fr.nonlo= 2.61816128E+00 Ewald= 1.36412004E+00 13,14 Frozen wf xc core corrections (1) and (2) frxc 1 = -1.97324715E+00 frxc 2 = 9.07253989E-01 Resulting in : 2DEtotal= 0.7052470716E+00 Ha. Also 2DEtotal= 0.191907487815E+02 eV (2DErelax= -1.4649045271E+01 Ha. 2DEnonrelax= 1.5354292343E+01 Ha) ( non-var. 2DEtotal : 1.5383418429E+00 Ha) -------------------------------------------------------------------------------- Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000 Perturbation : displacement of atom 2 along direction 3 The set of symmetries contains only one element for this perturbation. symkpt : the number of k-points, thanks to the symmetries, is reduced to 36 . -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t90o_DS7_WFK - newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86 - newkpt: read input wf with ikpt,npw= 5 88, make ikpt,npw= 4 88 - newkpt: read input wf with ikpt,npw= 6 89, make ikpt,npw= 5 89 - newkpt: read input wf with ikpt,npw= 7 89, make ikpt,npw= 6 89 - newkpt: read input wf with ikpt,npw= 8 88, make ikpt,npw= 7 88 - newkpt: read input wf with ikpt,npw= 9 43, make ikpt,npw= 8 86 - newkpt: read input wf with ikpt,npw= 10 89, make ikpt,npw= 9 89 - newkpt: read input wf with ikpt,npw= 11 43, make ikpt,npw= 10 86 - newkpt: read input wf with ikpt,npw= 17 98, make ikpt,npw= 11 98 - newkpt: read input wf with ikpt,npw= 18 95, make ikpt,npw= 12 95 - newkpt: read input wf with ikpt,npw= 19 82, make ikpt,npw= 13 82 - newkpt: read input wf with ikpt,npw= 20 95, make ikpt,npw= 14 95 - newkpt: read input wf with ikpt,npw= 21 95, make ikpt,npw= 15 95 - newkpt: read input wf with ikpt,npw= 22 91, make ikpt,npw= 16 91 - newkpt: read input wf with ikpt,npw= 23 91, make ikpt,npw= 17 91 - newkpt: read input wf with ikpt,npw= 24 95, make ikpt,npw= 18 95 - newkpt: read input wf with ikpt,npw= 25 82, make ikpt,npw= 19 82 - newkpt: read input wf with ikpt,npw= 26 91, make ikpt,npw= 20 91 - newkpt: read input wf with ikpt,npw= 27 82, make ikpt,npw= 21 82 - newkpt: read input wf with ikpt,npw= 28 91, make ikpt,npw= 22 91 - newkpt: read input wf with ikpt,npw= 29 95, make ikpt,npw= 23 95 - newkpt: read input wf with ikpt,npw= 30 95, make ikpt,npw= 24 95 - newkpt: read input wf with ikpt,npw= 31 91, make ikpt,npw= 25 91 - newkpt: read input wf with ikpt,npw= 32 91, make ikpt,npw= 26 91 - newkpt: read input wf with ikpt,npw= 33 52, make ikpt,npw= 27 104 - newkpt: read input wf with ikpt,npw= 34 94, make ikpt,npw= 28 94 - newkpt: read input wf with ikpt,npw= 35 42, make ikpt,npw= 29 84 - newkpt: read input wf with ikpt,npw= 37 94, make ikpt,npw= 30 94 - newkpt: read input wf with ikpt,npw= 38 90, make ikpt,npw= 31 90 - newkpt: read input wf with ikpt,npw= 39 90, make ikpt,npw= 32 90 - newkpt: read input wf with ikpt,npw= 40 94, make ikpt,npw= 33 94 - newkpt: read input wf with ikpt,npw= 41 42, make ikpt,npw= 34 84 - newkpt: read input wf with ikpt,npw= 42 90, make ikpt,npw= 35 90 - newkpt: read input wf with ikpt,npw= 43 42, make ikpt,npw= 36 84 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t90o_DS7_WFK - newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86 - newkpt: read input wf with ikpt,npw= 5 88, make ikpt,npw= 4 88 - newkpt: read input wf with ikpt,npw= 6 89, make ikpt,npw= 5 89 - newkpt: read input wf with ikpt,npw= 7 89, make ikpt,npw= 6 89 - newkpt: read input wf with ikpt,npw= 8 88, make ikpt,npw= 7 88 - newkpt: read input wf with ikpt,npw= 9 43, make ikpt,npw= 8 86 - newkpt: read input wf with ikpt,npw= 10 89, make ikpt,npw= 9 89 - newkpt: read input wf with ikpt,npw= 11 43, make ikpt,npw= 10 86 - newkpt: read input wf with ikpt,npw= 17 98, make ikpt,npw= 11 98 - newkpt: read input wf with ikpt,npw= 18 95, make ikpt,npw= 12 95 - newkpt: read input wf with ikpt,npw= 19 82, make ikpt,npw= 13 82 - newkpt: read input wf with ikpt,npw= 20 95, make ikpt,npw= 14 95 - newkpt: read input wf with ikpt,npw= 21 95, make ikpt,npw= 15 95 - newkpt: read input wf with ikpt,npw= 22 91, make ikpt,npw= 16 91 - newkpt: read input wf with ikpt,npw= 23 91, make ikpt,npw= 17 91 - newkpt: read input wf with ikpt,npw= 24 95, make ikpt,npw= 18 95 - newkpt: read input wf with ikpt,npw= 25 82, make ikpt,npw= 19 82 - newkpt: read input wf with ikpt,npw= 26 91, make ikpt,npw= 20 91 - newkpt: read input wf with ikpt,npw= 27 82, make ikpt,npw= 21 82 - newkpt: read input wf with ikpt,npw= 28 91, make ikpt,npw= 22 91 - newkpt: read input wf with ikpt,npw= 29 95, make ikpt,npw= 23 95 - newkpt: read input wf with ikpt,npw= 30 95, make ikpt,npw= 24 95 - newkpt: read input wf with ikpt,npw= 31 91, make ikpt,npw= 25 91 - newkpt: read input wf with ikpt,npw= 32 91, make ikpt,npw= 26 91 - newkpt: read input wf with ikpt,npw= 33 52, make ikpt,npw= 27 104 - newkpt: read input wf with ikpt,npw= 34 94, make ikpt,npw= 28 94 - newkpt: read input wf with ikpt,npw= 35 42, make ikpt,npw= 29 84 - newkpt: read input wf with ikpt,npw= 37 94, make ikpt,npw= 30 94 - newkpt: read input wf with ikpt,npw= 38 90, make ikpt,npw= 31 90 - newkpt: read input wf with ikpt,npw= 39 90, make ikpt,npw= 32 90 - newkpt: read input wf with ikpt,npw= 40 94, make ikpt,npw= 33 94 - newkpt: read input wf with ikpt,npw= 41 42, make ikpt,npw= 34 84 - newkpt: read input wf with ikpt,npw= 42 90, make ikpt,npw= 35 90 - newkpt: read input wf with ikpt,npw= 43 42, make ikpt,npw= 36 84 dfpt_looppert : total number of electrons, from k and k+q fully or partially occupied states are 8.000000E+00 and 8.000000E+00. Initialisation of the first-order wave-functions : ireadwf= 0 P newkpt: treating 10 bands with npw= 97 for ikpt= 1 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 2 by node 0 P newkpt: treating 10 bands with npw= 86 for ikpt= 3 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 4 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 5 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 6 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 7 by node 0 P newkpt: treating 10 bands with npw= 86 for ikpt= 8 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 9 by node 0 P newkpt: treating 10 bands with npw= 86 for ikpt= 10 by node 0 P newkpt: treating 10 bands with npw= 98 for ikpt= 11 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 12 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 13 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 14 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 15 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 16 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 17 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 18 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 19 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 20 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 21 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 22 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 23 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 24 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 25 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 26 by node 0 P newkpt: treating 10 bands with npw= 104 for ikpt= 27 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 28 by node 0 P newkpt: treating 10 bands with npw= 84 for ikpt= 29 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 30 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 31 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 32 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 33 by node 0 P newkpt: treating 10 bands with npw= 84 for ikpt= 34 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 35 by node 0 P newkpt: treating 10 bands with npw= 84 for ikpt= 36 by node 0 scprqt: WARNING - nstep= 1 was not enough non-SCF iterations to converge; maximum residual= 2.867E+01 exceeds tolwfr= 1.000E-14 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 5.5090E+00; max= 2.8668E+01 0.0000 0.0000 0.0000 1 2.36130E+01 kpt; spin; max resid(k); each band: 5.07E+00 3.63E+00 1.32E+00 2.76E+00 2.77E+00 2.36E+01 2.53E+00 2.74E+00 -1.00E-01-1.00E-01 0.2500 0.0000 0.0000 1 2.29344E+01 kpt; spin; max resid(k); each band: 4.97E+00 4.42E+00 1.11E+00 4.30E+00 6.46E+00 1.28E+01 9.82E-01 2.29E+01 -1.00E-01-1.00E-01 0.5000 0.0000 0.0000 1 2.86680E+01 kpt; spin; max resid(k); each band: 6.86E+00 2.19E+00 8.79E+00 5.67E+00 1.83E+00 1.69E+00 6.38E-01 2.87E+01 -1.00E-01-1.00E-01 0.0000 0.2500 0.0000 1 2.29344E+01 kpt; spin; max resid(k); each band: 4.97E+00 4.42E+00 1.11E+00 4.30E+00 6.46E+00 1.28E+01 9.82E-01 2.29E+01 -1.00E-01-1.00E-01 0.2500 0.2500 0.0000 1 1.11235E+01 kpt; spin; max resid(k); each band: 4.70E+00 4.25E+00 2.75E+00 6.91E+00 3.74E+00 1.08E+01 1.11E+01 4.31E+00 -1.00E-01-1.00E-01 0.5000 0.2500 0.0000 1 1.11235E+01 kpt; spin; max resid(k); each band: 4.70E+00 4.25E+00 2.75E+00 6.91E+00 3.74E+00 1.08E+01 1.11E+01 4.31E+00 -1.00E-01-1.00E-01 -0.2500 0.2500 0.0000 1 2.29344E+01 kpt; spin; max resid(k); each band: 4.97E+00 4.42E+00 1.11E+00 4.30E+00 6.46E+00 1.28E+01 9.82E-01 2.29E+01 -1.00E-01-1.00E-01 0.0000 0.5000 0.0000 1 2.86680E+01 kpt; spin; max resid(k); each band: 6.86E+00 2.19E+00 8.79E+00 5.67E+00 1.83E+00 1.69E+00 6.38E-01 2.87E+01 -1.00E-01-1.00E-01 0.2500 0.5000 0.0000 1 1.11235E+01 kpt; spin; max resid(k); each band: 4.70E+00 4.25E+00 2.75E+00 6.91E+00 3.74E+00 1.08E+01 1.11E+01 4.31E+00 -1.00E-01-1.00E-01 0.5000 0.5000 0.0000 1 2.86680E+01 kpt; spin; max resid(k); each band: 6.86E+00 2.19E+00 8.79E+00 5.67E+00 1.83E+00 1.69E+00 6.38E-01 2.87E+01 -1.00E-01-1.00E-01 0.0000 0.0000 0.2500 1 2.14085E+01 kpt; spin; max resid(k); each band: 4.71E+00 2.91E+00 3.69E+00 2.14E+01 5.18E+00 5.18E+00 5.16E+00 5.16E+00 -1.00E-01-1.00E-01 0.2500 0.0000 0.2500 1 1.80980E+01 kpt; spin; max resid(k); each band: 4.67E+00 3.16E+00 5.48E+00 3.52E+00 6.24E+00 1.81E+01 2.45E+00 1.63E+01 -1.00E-01-1.00E-01 0.5000 0.0000 0.2500 1 1.31530E+01 kpt; spin; max resid(k); each band: 2.27E+00 6.33E+00 5.32E+00 4.24E+00 9.11E+00 6.61E+00 2.11E+00 1.32E+01 -1.00E-01-1.00E-01 -0.2500 0.0000 0.2500 1 1.80980E+01 kpt; spin; max resid(k); each band: 4.67E+00 3.16E+00 5.48E+00 3.52E+00 6.24E+00 1.81E+01 2.45E+00 1.63E+01 -1.00E-01-1.00E-01 0.0000 0.2500 0.2500 1 1.80980E+01 kpt; spin; max resid(k); each band: 4.67E+00 3.16E+00 5.48E+00 3.52E+00 6.24E+00 1.81E+01 2.45E+00 1.63E+01 -1.00E-01-1.00E-01 0.2500 0.2500 0.2500 1 1.22907E+01 kpt; spin; max resid(k); each band: 4.57E+00 2.77E+00 2.55E+00 8.99E+00 6.99E+00 1.23E+01 7.37E+00 6.99E+00 -1.00E-01-1.00E-01 0.5000 0.2500 0.2500 1 1.22907E+01 kpt; spin; max resid(k); each band: 4.57E+00 2.77E+00 2.55E+00 8.99E+00 6.99E+00 1.23E+01 7.37E+00 6.99E+00 -1.00E-01-1.00E-01 -0.2500 0.2500 0.2500 1 1.80980E+01 kpt; spin; max resid(k); each band: 4.67E+00 3.16E+00 5.48E+00 3.52E+00 6.24E+00 1.81E+01 2.45E+00 1.63E+01 -1.00E-01-1.00E-01 0.0000 0.5000 0.2500 1 1.31530E+01 kpt; spin; max resid(k); each band: 2.27E+00 6.33E+00 5.32E+00 4.24E+00 9.11E+00 6.61E+00 2.11E+00 1.32E+01 -1.00E-01-1.00E-01 0.2500 0.5000 0.2500 1 1.22907E+01 kpt; spin; max resid(k); each band: 4.57E+00 2.77E+00 2.55E+00 8.99E+00 6.99E+00 1.23E+01 7.37E+00 6.99E+00 -1.00E-01-1.00E-01 0.5000 0.5000 0.2500 1 1.31530E+01 kpt; spin; max resid(k); each band: 2.27E+00 6.33E+00 5.32E+00 4.24E+00 9.11E+00 6.61E+00 2.11E+00 1.32E+01 -1.00E-01-1.00E-01 -0.2500 0.5000 0.2500 1 1.22907E+01 kpt; spin; max resid(k); each band: 4.57E+00 2.77E+00 2.55E+00 8.99E+00 6.99E+00 1.23E+01 7.37E+00 6.99E+00 -1.00E-01-1.00E-01 0.0000 -0.2500 0.2500 1 1.80980E+01 kpt; spin; max resid(k); each band: 4.67E+00 3.16E+00 5.48E+00 3.52E+00 6.24E+00 1.81E+01 2.45E+00 1.63E+01 -1.00E-01-1.00E-01 0.2500 -0.2500 0.2500 1 1.80980E+01 kpt; spin; max resid(k); each band: 4.67E+00 3.16E+00 5.48E+00 3.52E+00 6.24E+00 1.81E+01 2.45E+00 1.63E+01 -1.00E-01-1.00E-01 0.5000 -0.2500 0.2500 1 1.22907E+01 kpt; spin; max resid(k); each band: 4.57E+00 2.77E+00 2.55E+00 8.99E+00 6.99E+00 1.23E+01 7.37E+00 6.99E+00 -1.00E-01-1.00E-01 -0.2500 -0.2500 0.2500 1 1.22907E+01 kpt; spin; max resid(k); each band: 4.57E+00 2.77E+00 2.55E+00 8.99E+00 6.99E+00 1.23E+01 7.37E+00 6.99E+00 -1.00E-01-1.00E-01 0.0000 0.0000 0.5000 1 2.17855E+01 kpt; spin; max resid(k); each band: 6.07E+00 1.44E+00 2.18E+01 4.14E+00 5.46E+00 5.46E+00 1.13E+01 1.13E+01 -1.00E-01-1.00E-01 0.2500 0.0000 0.5000 1 1.28440E+01 kpt; spin; max resid(k); each band: 6.22E+00 1.60E+00 9.63E+00 5.94E+00 1.28E+01 4.37E+00 1.88E+00 1.07E+01 -1.00E-01-1.00E-01 0.5000 0.0000 0.5000 1 2.40758E+01 kpt; spin; max resid(k); each band: 6.36E-01 1.99E+00 1.20E+01 3.71E+00 2.41E+01 5.88E+00 9.80E-01 1.20E+01 -1.00E-01-1.00E-01 0.0000 0.2500 0.5000 1 1.28440E+01 kpt; spin; max resid(k); each band: 6.22E+00 1.60E+00 9.63E+00 5.94E+00 1.28E+01 4.37E+00 1.88E+00 1.07E+01 -1.00E-01-1.00E-01 0.2500 0.2500 0.5000 1 2.08075E+01 kpt; spin; max resid(k); each band: 5.25E+00 2.30E+00 1.68E+00 3.23E+00 2.08E+01 7.08E+00 3.73E+00 1.30E+01 -1.00E-01-1.00E-01 0.5000 0.2500 0.5000 1 2.08075E+01 kpt; spin; max resid(k); each band: 5.25E+00 2.30E+00 1.68E+00 3.23E+00 2.08E+01 7.08E+00 3.73E+00 1.30E+01 -1.00E-01-1.00E-01 -0.2500 0.2500 0.5000 1 1.28440E+01 kpt; spin; max resid(k); each band: 6.22E+00 1.60E+00 9.63E+00 5.94E+00 1.28E+01 4.37E+00 1.88E+00 1.07E+01 -1.00E-01-1.00E-01 0.0000 0.5000 0.5000 1 2.40758E+01 kpt; spin; max resid(k); each band: 6.36E-01 1.99E+00 1.20E+01 3.71E+00 2.41E+01 5.88E+00 9.80E-01 1.20E+01 -1.00E-01-1.00E-01 0.2500 0.5000 0.5000 1 2.08075E+01 kpt; spin; max resid(k); each band: 5.25E+00 2.30E+00 1.68E+00 3.23E+00 2.08E+01 7.08E+00 3.73E+00 1.30E+01 -1.00E-01-1.00E-01 0.5000 0.5000 0.5000 1 2.40758E+01 kpt; spin; max resid(k); each band: 6.36E-01 1.99E+00 1.20E+01 3.71E+00 2.41E+01 5.88E+00 9.80E-01 1.20E+01 -1.00E-01-1.00E-01 Thirteen components of 2nd-order total energy (hartree) are 1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions kin0= 2.69383072E+01 eigvalue= 2.81667404E+00 local= 1.67482467E+00 4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs loc psp = -1.22027500E+02 Hartree= 2.86490619E+01 xc= -4.83182235E+00 note that "loc psp" includes a xc core correction that could be resolved 7,8,9: eventually, occupation + non-local contributions edocc= 1.02297469E+01 enl0= 1.27219434E+00 enl1= -1.79619273E+01 1-9 gives the relaxation energy (to be shifted if some occ is /=2.0) erelax= -7.32404402E+01 10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald fr.local= 3.29837502E+01 fr.nonlo= 6.80566383E+00 Ewald= 5.92326231E+01 13,14 Frozen wf xc core corrections (1) and (2) frxc 1 = -5.13397478E+00 frxc 2 = 2.13160140E+00 Resulting in : 2DEtotal= 0.2277922357E+02 Ha. Also 2DEtotal= 0.619854196727E+03 eV (2DErelax= -7.3240440158E+01 Ha. 2DEnonrelax= 9.6019663733E+01 Ha) ( non-var. 2DEtotal : 2.6024950266E+01 Ha) ================================================================================ ---- first-order wavefunction calculations are completed ---- ==> Compute Derivative Database <== 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 1.5383393711 0.0000000000 1 1 2 1 -0.7692920496 0.0000000000 1 1 3 1 -0.0000003020 0.0000000000 1 1 1 2 -1.5719939709 0.0000000000 1 1 2 2 0.7861221661 -0.0000000000 1 1 3 2 -0.0000003439 0.0000000000 2 1 1 1 -0.7692945713 0.0000000000 2 1 2 1 1.5383417005 0.0000000000 2 1 3 1 0.0000003342 0.0000000000 2 1 1 2 0.7861218532 -0.0000000000 2 1 2 2 -1.5720019472 -0.0000000000 2 1 3 2 0.0000003454 0.0000000000 3 1 1 1 0.0000001351 0.0000000000 3 1 2 1 -0.0000001182 0.0000000000 3 1 3 1 26.0249482435 0.0000000000 3 1 1 2 -0.0000001198 0.0000000000 3 1 2 2 0.0000001025 0.0000000000 3 1 3 2 -26.4538020388 0.0000000000 1 2 1 1 -1.5719940081 -0.0000000000 1 2 2 1 0.7861221738 0.0000000000 1 2 3 1 0.0000003430 -0.0000000000 1 2 1 2 1.5383395036 0.0000000000 1 2 2 2 -0.7692921273 0.0000000000 1 2 3 2 0.0000002974 0.0000000000 2 2 1 1 0.7861218737 0.0000000000 2 2 2 1 -1.5720019652 0.0000000000 2 2 3 1 -0.0000003425 -0.0000000000 2 2 1 2 -0.7692946238 0.0000000000 2 2 2 2 1.5383418429 0.0000000000 2 2 3 2 -0.0000003323 0.0000000000 3 2 1 1 0.0000001303 -0.0000000000 3 2 2 1 -0.0000001340 -0.0000000000 3 2 3 1 -26.4538020139 -0.0000000000 3 2 1 2 -0.0000001084 0.0000000000 3 2 2 2 0.0000000961 0.0000000000 3 2 3 2 26.0249502656 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 0.0494737543 0.0000000000 1 1 2 1 -0.0000045441 0.0000000000 1 1 3 1 -0.0000000061 0.0000000000 1 1 1 2 -0.0505561028 0.0000000000 1 1 2 2 0.0000046487 0.0000000000 1 1 3 2 -0.0000000070 0.0000000000 2 1 1 1 -0.0000046377 0.0000000000 2 1 2 1 0.0494685530 0.0000000000 2 1 3 1 0.0000000043 0.0000000000 2 1 1 2 0.0000046371 0.0000000000 2 1 2 2 -0.0505510837 -0.0000000000 2 1 3 2 0.0000000041 0.0000000000 3 1 1 1 0.0000000027 0.0000000000 3 1 2 1 -0.0000000012 0.0000000000 3 1 3 1 0.3319557932 0.0000000000 3 1 1 2 -0.0000000024 0.0000000000 3 1 2 2 0.0000000010 0.0000000000 3 1 3 2 -0.3374259482 0.0000000000 1 2 1 1 -0.0505561040 -0.0000000000 1 2 2 1 0.0000046483 -0.0000000000 1 2 3 1 0.0000000069 -0.0000000000 1 2 1 2 0.0494737585 0.0000000000 1 2 2 2 -0.0000045445 0.0000000000 1 2 3 2 0.0000000060 0.0000000000 2 2 1 1 0.0000046371 -0.0000000000 2 2 2 1 -0.0505510843 0.0000000000 2 2 3 1 -0.0000000040 -0.0000000000 2 2 1 2 -0.0000046372 0.0000000000 2 2 2 2 0.0494685578 0.0000000000 2 2 3 2 -0.0000000043 0.0000000000 3 2 1 1 0.0000000026 -0.0000000000 3 2 2 1 -0.0000000016 -0.0000000000 3 2 3 1 -0.3374259479 -0.0000000000 3 2 1 2 -0.0000000022 0.0000000000 3 2 2 2 0.0000000010 0.0000000000 3 2 3 2 0.3319558190 0.0000000000 Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.00000 Phonon energies in Hartree : -2.503469E-04 -1.113693E-04 -1.113585E-04 1.070468E-03 1.070581E-03 2.769363E-03 Phonon frequencies in cm-1 : - -5.494479E+01 -2.444273E+01 -2.444037E+01 2.349406E+02 2.349654E+02 - 6.078048E+02 ================================================================================ == DATASET 9 ================================================================== - nproc = 1 mkfilename : getwfk/=0, take file _WFK from output of DATASET 7. mkfilename : get1den/=0, take file _DEN from output of DATASET 3. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 5.5762039 0.0000000 0.0000000 G(1)= 0.1793335 0.1035382 0.0000000 R(2)= -2.7881019 4.8291342 0.0000000 G(2)= 0.0000000 0.2070765 0.0000000 R(3)= 0.0000000 0.0000000 8.8543118 G(3)= 0.0000000 0.0000000 0.1129393 Unit cell volume ucvol= 2.3843101E+02 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees setup1 : take into account q-point for computing boxcut. getcut: wavevector= 0.5000 0.0000 0.0000 ngfft= 10 10 16 ecut(hartree)= 4.000 => boxcut(ratio)= 1.79639 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is /home/buildbot/ABINIT/testf_gcc47/mverstra_7.7.1-public/tests/Psps_for_tests/PseudosTM_pwteter/22ti.pspnc - pspatm: opening atomic psp file /home/buildbot/ABINIT/testf_gcc47/mverstra_7.7.1-public/tests/Psps_for_tests/PseudosTM_pwteter/22ti.pspnc - Troullier-Martins psp for element Ti Thu Oct 27 17:33:40 EDT 1994 - 22.00000 4.00000 940714 znucl, zion, pspdat 1 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well 0 5.166 8.509 0 2.4203472 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 1 2.285 3.944 1 2.9934301 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 2 20.947 27.069 1 1.9326638 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 2.82741504495369 0.09256629068341 1.82586447305099 rchrg,fchrg,qchrg pspatm : epsatm= 66.67453488 --- l ekb(1:nproj) --> 1 0.915537 2 -8.015692 pspatm: atomic psp has been read and splines computed -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t90o_DS7_WFK - newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86 - newkpt: read input wf with ikpt,npw= 4 88, make ikpt,npw= 4 88 - newkpt: read input wf with ikpt,npw= 5 88, make ikpt,npw= 5 88 - newkpt: read input wf with ikpt,npw= 6 89, make ikpt,npw= 6 89 - newkpt: read input wf with ikpt,npw= 7 89, make ikpt,npw= 7 89 - newkpt: read input wf with ikpt,npw= 8 88, make ikpt,npw= 8 88 - newkpt: read input wf with ikpt,npw= 9 43, make ikpt,npw= 9 86 - newkpt: read input wf with ikpt,npw= 10 89, make ikpt,npw= 10 89 - newkpt: read input wf with ikpt,npw= 11 43, make ikpt,npw= 11 86 - newkpt: read input wf with ikpt,npw= 12 89, make ikpt,npw= 12 89 - newkpt: read input wf with ikpt,npw= 13 88, make ikpt,npw= 13 88 - newkpt: read input wf with ikpt,npw= 14 88, make ikpt,npw= 14 88 - newkpt: read input wf with ikpt,npw= 15 89, make ikpt,npw= 15 89 - newkpt: read input wf with ikpt,npw= 16 89, make ikpt,npw= 16 89 - newkpt: read input wf with ikpt,npw= 17 98, make ikpt,npw= 17 98 - newkpt: read input wf with ikpt,npw= 18 95, make ikpt,npw= 18 95 - newkpt: read input wf with ikpt,npw= 19 82, make ikpt,npw= 19 82 - newkpt: read input wf with ikpt,npw= 20 95, make ikpt,npw= 20 95 - newkpt: read input wf with ikpt,npw= 21 95, make ikpt,npw= 21 95 - newkpt: read input wf with ikpt,npw= 22 91, make ikpt,npw= 22 91 - newkpt: read input wf with ikpt,npw= 23 91, make ikpt,npw= 23 91 - newkpt: read input wf with ikpt,npw= 24 95, make ikpt,npw= 24 95 - newkpt: read input wf with ikpt,npw= 25 82, make ikpt,npw= 25 82 - newkpt: read input wf with ikpt,npw= 26 91, make ikpt,npw= 26 91 - newkpt: read input wf with ikpt,npw= 27 82, make ikpt,npw= 27 82 - newkpt: read input wf with ikpt,npw= 28 91, make ikpt,npw= 28 91 - newkpt: read input wf with ikpt,npw= 29 95, make ikpt,npw= 29 95 - newkpt: read input wf with ikpt,npw= 30 95, make ikpt,npw= 30 95 - newkpt: read input wf with ikpt,npw= 31 91, make ikpt,npw= 31 91 - newkpt: read input wf with ikpt,npw= 32 91, make ikpt,npw= 32 91 - newkpt: read input wf with ikpt,npw= 33 52, make ikpt,npw= 33 104 - newkpt: read input wf with ikpt,npw= 34 94, make ikpt,npw= 34 94 - newkpt: read input wf with ikpt,npw= 35 42, make ikpt,npw= 35 84 - newkpt: read input wf with ikpt,npw= 36 94, make ikpt,npw= 36 94 - newkpt: read input wf with ikpt,npw= 37 94, make ikpt,npw= 37 94 - newkpt: read input wf with ikpt,npw= 38 90, make ikpt,npw= 38 90 - newkpt: read input wf with ikpt,npw= 39 90, make ikpt,npw= 39 90 - newkpt: read input wf with ikpt,npw= 40 94, make ikpt,npw= 40 94 - newkpt: read input wf with ikpt,npw= 41 42, make ikpt,npw= 41 84 - newkpt: read input wf with ikpt,npw= 42 90, make ikpt,npw= 42 90 - newkpt: read input wf with ikpt,npw= 43 42, make ikpt,npw= 43 84 - newkpt: read input wf with ikpt,npw= 44 90, make ikpt,npw= 44 90 - newkpt: read input wf with ikpt,npw= 45 94, make ikpt,npw= 45 94 - newkpt: read input wf with ikpt,npw= 46 94, make ikpt,npw= 46 94 - newkpt: read input wf with ikpt,npw= 47 90, make ikpt,npw= 47 90 - newkpt: read input wf with ikpt,npw= 48 90, make ikpt,npw= 48 90 - newkpt: read input wf with ikpt,npw= 49 98, make ikpt,npw= 49 98 - newkpt: read input wf with ikpt,npw= 50 95, make ikpt,npw= 50 95 - newkpt : prtvol=0 or 1, do not print more k-points. ==> initialize data related to q vector <== The list of irreducible perturbations for this q vector is: 1) idir= 1 ipert= 1 2) idir= 2 ipert= 1 3) idir= 3 ipert= 1 4) idir= 1 ipert= 2 5) idir= 2 ipert= 2 6) idir= 3 ipert= 2 ================================================================================ -------------------------------------------------------------------------------- Perturbation wavevector (in red.coord.) 0.500000 0.000000 0.000000 Perturbation : displacement of atom 1 along direction 1 The set of symmetries contains only one element for this perturbation. symkpt : not enough symmetry to change the number of k points. -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t90o_DS7_WFK - newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86 - newkpt: read input wf with ikpt,npw= 4 88, make ikpt,npw= 4 88 - newkpt: read input wf with ikpt,npw= 5 88, make ikpt,npw= 5 88 - newkpt: read input wf with ikpt,npw= 6 89, make ikpt,npw= 6 89 - newkpt: read input wf with ikpt,npw= 7 89, make ikpt,npw= 7 89 - newkpt: read input wf with ikpt,npw= 8 88, make ikpt,npw= 8 88 - newkpt: read input wf with ikpt,npw= 9 43, make ikpt,npw= 9 86 - newkpt: read input wf with ikpt,npw= 10 89, make ikpt,npw= 10 89 - newkpt: read input wf with ikpt,npw= 11 43, make ikpt,npw= 11 86 - newkpt: read input wf with ikpt,npw= 12 89, make ikpt,npw= 12 89 - newkpt: read input wf with ikpt,npw= 13 88, make ikpt,npw= 13 88 - newkpt: read input wf with ikpt,npw= 14 88, make ikpt,npw= 14 88 - newkpt: read input wf with ikpt,npw= 15 89, make ikpt,npw= 15 89 - newkpt: read input wf with ikpt,npw= 16 89, make ikpt,npw= 16 89 - newkpt: read input wf with ikpt,npw= 17 98, make ikpt,npw= 17 98 - newkpt: read input wf with ikpt,npw= 18 95, make ikpt,npw= 18 95 - newkpt: read input wf with ikpt,npw= 19 82, make ikpt,npw= 19 82 - newkpt: read input wf with ikpt,npw= 20 95, make ikpt,npw= 20 95 - newkpt: read input wf with ikpt,npw= 21 95, make ikpt,npw= 21 95 - newkpt: read input wf with ikpt,npw= 22 91, make ikpt,npw= 22 91 - newkpt: read input wf with ikpt,npw= 23 91, make ikpt,npw= 23 91 - newkpt: read input wf with ikpt,npw= 24 95, make ikpt,npw= 24 95 - newkpt: read input wf with ikpt,npw= 25 82, make ikpt,npw= 25 82 - newkpt: read input wf with ikpt,npw= 26 91, make ikpt,npw= 26 91 - newkpt: read input wf with ikpt,npw= 27 82, make ikpt,npw= 27 82 - newkpt: read input wf with ikpt,npw= 28 91, make ikpt,npw= 28 91 - newkpt: read input wf with ikpt,npw= 29 95, make ikpt,npw= 29 95 - newkpt: read input wf with ikpt,npw= 30 95, make ikpt,npw= 30 95 - newkpt: read input wf with ikpt,npw= 31 91, make ikpt,npw= 31 91 - newkpt: read input wf with ikpt,npw= 32 91, make ikpt,npw= 32 91 - newkpt: read input wf with ikpt,npw= 33 52, make ikpt,npw= 33 104 - newkpt: read input wf with ikpt,npw= 34 94, make ikpt,npw= 34 94 - newkpt: read input wf with ikpt,npw= 35 42, make ikpt,npw= 35 84 - newkpt: read input wf with ikpt,npw= 36 94, make ikpt,npw= 36 94 - newkpt: read input wf with ikpt,npw= 37 94, make ikpt,npw= 37 94 - newkpt: read input wf with ikpt,npw= 38 90, make ikpt,npw= 38 90 - newkpt: read input wf with ikpt,npw= 39 90, make ikpt,npw= 39 90 - newkpt: read input wf with ikpt,npw= 40 94, make ikpt,npw= 40 94 - newkpt: read input wf with ikpt,npw= 41 42, make ikpt,npw= 41 84 - newkpt: read input wf with ikpt,npw= 42 90, make ikpt,npw= 42 90 - newkpt: read input wf with ikpt,npw= 43 42, make ikpt,npw= 43 84 - newkpt: read input wf with ikpt,npw= 44 90, make ikpt,npw= 44 90 - newkpt: read input wf with ikpt,npw= 45 94, make ikpt,npw= 45 94 - newkpt: read input wf with ikpt,npw= 46 94, make ikpt,npw= 46 94 - newkpt: read input wf with ikpt,npw= 47 90, make ikpt,npw= 47 90 - newkpt: read input wf with ikpt,npw= 48 90, make ikpt,npw= 48 90 - newkpt: read input wf with ikpt,npw= 49 98, make ikpt,npw= 49 98 - newkpt: read input wf with ikpt,npw= 50 95, make ikpt,npw= 50 95 - newkpt : prtvol=0 or 1, do not print more k-points. -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t90o_DS7_WFK - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 1 86 - newkpt: read input wf with ikpt,npw= 4 88, make ikpt,npw= 2 88 - newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 3 97 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 4 88 - newkpt: read input wf with ikpt,npw= 7 89, make ikpt,npw= 5 89 - newkpt: read input wf with ikpt,npw= 8 88, make ikpt,npw= 6 88 - newkpt: read input wf with ikpt,npw= 5 88, make ikpt,npw= 7 88 - newkpt: read input wf with ikpt,npw= 6 89, make ikpt,npw= 8 89 - newkpt: read input wf with ikpt,npw= 11 43, make ikpt,npw= 9 86 - newkpt: read input wf with ikpt,npw= 12 89, make ikpt,npw= 10 89 - newkpt: read input wf with ikpt,npw= 9 43, make ikpt,npw= 11 86 - newkpt: read input wf with ikpt,npw= 10 89, make ikpt,npw= 12 89 - newkpt: read input wf with ikpt,npw= 15 89, make ikpt,npw= 13 89 - newkpt: read input wf with ikpt,npw= 16 89, make ikpt,npw= 14 89 - newkpt: read input wf with ikpt,npw= 13 88, make ikpt,npw= 15 88 - newkpt: read input wf with ikpt,npw= 14 88, make ikpt,npw= 16 88 - newkpt: read input wf with ikpt,npw= 19 82, make ikpt,npw= 17 82 - newkpt: read input wf with ikpt,npw= 20 95, make ikpt,npw= 18 95 - newkpt: read input wf with ikpt,npw= 17 98, make ikpt,npw= 19 98 - newkpt: read input wf with ikpt,npw= 18 95, make ikpt,npw= 20 95 - newkpt: read input wf with ikpt,npw= 23 91, make ikpt,npw= 21 91 - newkpt: read input wf with ikpt,npw= 24 95, make ikpt,npw= 22 95 - newkpt: read input wf with ikpt,npw= 21 95, make ikpt,npw= 23 95 - newkpt: read input wf with ikpt,npw= 22 91, make ikpt,npw= 24 91 - newkpt: read input wf with ikpt,npw= 27 82, make ikpt,npw= 25 82 - newkpt: read input wf with ikpt,npw= 28 91, make ikpt,npw= 26 91 - newkpt: read input wf with ikpt,npw= 25 82, make ikpt,npw= 27 82 - newkpt: read input wf with ikpt,npw= 26 91, make ikpt,npw= 28 91 - newkpt: read input wf with ikpt,npw= 31 91, make ikpt,npw= 29 91 - newkpt: read input wf with ikpt,npw= 32 91, make ikpt,npw= 30 91 - newkpt: read input wf with ikpt,npw= 29 95, make ikpt,npw= 31 95 - newkpt: read input wf with ikpt,npw= 30 95, make ikpt,npw= 32 95 - newkpt: read input wf with ikpt,npw= 35 42, make ikpt,npw= 33 84 - newkpt: read input wf with ikpt,npw= 36 94, make ikpt,npw= 34 94 - newkpt: read input wf with ikpt,npw= 33 52, make ikpt,npw= 35 104 - newkpt: read input wf with ikpt,npw= 34 94, make ikpt,npw= 36 94 - newkpt: read input wf with ikpt,npw= 39 90, make ikpt,npw= 37 90 - newkpt: read input wf with ikpt,npw= 40 94, make ikpt,npw= 38 94 - newkpt: read input wf with ikpt,npw= 37 94, make ikpt,npw= 39 94 - newkpt: read input wf with ikpt,npw= 38 90, make ikpt,npw= 40 90 - newkpt: read input wf with ikpt,npw= 43 42, make ikpt,npw= 41 84 - newkpt: read input wf with ikpt,npw= 44 90, make ikpt,npw= 42 90 - newkpt: read input wf with ikpt,npw= 41 42, make ikpt,npw= 43 84 - newkpt: read input wf with ikpt,npw= 42 90, make ikpt,npw= 44 90 - newkpt: read input wf with ikpt,npw= 47 90, make ikpt,npw= 45 90 - newkpt: read input wf with ikpt,npw= 48 90, make ikpt,npw= 46 90 - newkpt: read input wf with ikpt,npw= 45 94, make ikpt,npw= 47 94 - newkpt: read input wf with ikpt,npw= 46 94, make ikpt,npw= 48 94 - newkpt: read input wf with ikpt,npw= 51 82, make ikpt,npw= 49 82 - newkpt: read input wf with ikpt,npw= 52 95, make ikpt,npw= 50 95 - newkpt : prtvol=0 or 1, do not print more k-points. dfpt_looppert : total number of electrons, from k and k+q fully or partially occupied states are 8.000000E+00 and 8.000000E+00. Initialisation of the first-order wave-functions : ireadwf= 0 P newkpt: treating 10 bands with npw= 86 for ikpt= 1 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 2 by node 0 P newkpt: treating 10 bands with npw= 97 for ikpt= 3 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 4 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 5 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 6 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 7 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 8 by node 0 P newkpt: treating 10 bands with npw= 86 for ikpt= 9 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 10 by node 0 P newkpt: treating 10 bands with npw= 86 for ikpt= 11 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 12 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 13 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 14 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 15 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 16 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 17 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 18 by node 0 P newkpt: treating 10 bands with npw= 98 for ikpt= 19 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 20 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 21 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 22 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 23 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 24 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 25 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 26 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 27 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 28 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 29 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 30 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 31 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 32 by node 0 P newkpt: treating 10 bands with npw= 84 for ikpt= 33 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 34 by node 0 P newkpt: treating 10 bands with npw= 104 for ikpt= 35 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 36 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 37 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 38 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 39 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 40 by node 0 P newkpt: treating 10 bands with npw= 84 for ikpt= 41 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 42 by node 0 P newkpt: treating 10 bands with npw= 84 for ikpt= 43 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 44 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 45 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 46 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 47 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 48 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 49 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 50 by node 0 newkpt: prtvol=0 or 1, do not print more k-points. scprqt: WARNING - nstep= 1 was not enough non-SCF iterations to converge; maximum residual= 1.509E+01 exceeds tolwfr= 1.000E-14 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 2.2079E+00; max= 1.5089E+01 0.0000 0.0000 0.0000 1 8.35179E+00 kpt; spin; max resid(k); each band: 2.02E+00 1.42E-01 4.06E+00 6.26E+00 7.52E+00 2.04E+00 6.41E+00 8.35E+00 -1.00E-01-1.00E-01 0.2500 0.0000 0.0000 1 4.93416E+00 kpt; spin; max resid(k); each band: 1.73E+00 5.32E-01 3.23E+00 2.21E+00 4.93E+00 3.79E+00 2.85E+00 2.85E+00 -1.00E-01-1.00E-01 0.5000 0.0000 0.0000 1 3.52015E+00 kpt; spin; max resid(k); each band: 1.31E+00 1.18E+00 2.65E+00 1.07E+00 2.88E+00 2.12E+00 8.11E-01 3.52E+00 -1.00E-01-1.00E-01 -0.2500 0.0000 0.0000 1 4.93403E+00 kpt; spin; max resid(k); each band: 1.73E+00 5.32E-01 3.23E+00 2.21E+00 4.93E+00 3.79E+00 2.84E+00 2.85E+00 -1.00E-01-1.00E-01 0.0000 0.2500 0.0000 1 9.48931E+00 kpt; spin; max resid(k); each band: 2.01E+00 2.07E-01 3.46E+00 4.56E+00 4.86E+00 6.11E-01 3.80E+00 9.49E+00 -1.00E-01-1.00E-01 0.2500 0.2500 0.0000 1 5.26559E+00 kpt; spin; max resid(k); each band: 1.70E+00 1.29E+00 2.08E+00 7.46E-01 4.26E+00 1.68E+00 2.78E+00 5.27E+00 -1.00E-01-1.00E-01 0.5000 0.2500 0.0000 1 3.62989E+00 kpt; spin; max resid(k); each band: 1.15E+00 1.56E+00 1.65E+00 1.88E+00 2.04E+00 2.72E+00 1.03E+00 3.63E+00 -1.00E-01-1.00E-01 -0.2500 0.2500 0.0000 1 4.80938E+00 kpt; spin; max resid(k); each band: 1.76E+00 5.32E-01 3.20E+00 2.33E+00 4.81E+00 3.81E+00 2.84E+00 3.10E+00 -1.00E-01-1.00E-01 0.0000 0.5000 0.0000 1 1.00492E+01 kpt; spin; max resid(k); each band: 2.83E+00 7.91E-01 3.79E-01 2.68E-01 7.16E+00 3.64E+00 2.08E+00 1.00E+01 -1.00E-01-1.00E-01 0.2500 0.5000 0.0000 1 5.68826E+00 kpt; spin; max resid(k); each band: 1.75E+00 1.35E+00 2.18E+00 7.17E-01 4.44E+00 1.73E+00 2.91E+00 5.69E+00 -1.00E-01-1.00E-01 0.5000 0.5000 0.0000 1 3.62146E+00 kpt; spin; max resid(k); each band: 1.36E+00 1.12E+00 2.58E+00 1.08E+00 2.48E+00 1.96E+00 8.02E-01 3.62E+00 -1.00E-01-1.00E-01 -0.2500 0.5000 0.0000 1 5.68784E+00 kpt; spin; max resid(k); each band: 1.75E+00 1.35E+00 2.18E+00 7.17E-01 4.44E+00 1.73E+00 2.91E+00 5.69E+00 -1.00E-01-1.00E-01 0.0000 -0.2500 0.0000 1 9.48931E+00 kpt; spin; max resid(k); each band: 2.01E+00 2.07E-01 3.46E+00 4.56E+00 4.86E+00 6.11E-01 3.80E+00 9.49E+00 -1.00E-01-1.00E-01 0.2500 -0.2500 0.0000 1 4.80931E+00 kpt; spin; max resid(k); each band: 1.76E+00 5.32E-01 3.20E+00 2.33E+00 4.81E+00 3.81E+00 2.84E+00 3.10E+00 -1.00E-01-1.00E-01 0.5000 -0.2500 0.0000 1 3.62989E+00 kpt; spin; max resid(k); each band: 1.15E+00 1.56E+00 1.65E+00 1.88E+00 2.04E+00 2.72E+00 1.03E+00 3.63E+00 -1.00E-01-1.00E-01 -0.2500 -0.2500 0.0000 1 5.26539E+00 kpt; spin; max resid(k); each band: 1.70E+00 1.29E+00 2.08E+00 7.46E-01 4.26E+00 1.68E+00 2.78E+00 5.27E+00 -1.00E-01-1.00E-01 0.0000 0.0000 0.2500 1 8.60757E+00 kpt; spin; max resid(k); each band: 2.01E+00 1.93E+00 2.26E+00 2.59E+00 6.11E+00 7.82E+00 6.51E+00 8.61E+00 -1.00E-01-1.00E-01 0.2500 0.0000 0.2500 1 4.24767E+00 kpt; spin; max resid(k); each band: 1.73E+00 1.68E+00 2.32E+00 2.40E+00 4.00E+00 4.25E+00 3.28E+00 3.65E+00 -1.00E-01-1.00E-01 0.5000 0.0000 0.2500 1 2.95571E+00 kpt; spin; max resid(k); each band: 1.22E+00 1.28E+00 1.94E+00 1.61E+00 2.64E+00 2.96E+00 9.38E-01 2.33E+00 -1.00E-01-1.00E-01 -0.2500 0.0000 0.2500 1 4.24769E+00 kpt; spin; max resid(k); each band: 1.73E+00 1.68E+00 2.32E+00 2.40E+00 4.00E+00 4.25E+00 3.28E+00 3.65E+00 -1.00E-01-1.00E-01 0.0000 0.2500 0.2500 1 7.49135E+00 kpt; spin; max resid(k); each band: 2.00E+00 1.82E+00 1.20E+00 5.51E+00 2.65E+00 3.90E+00 4.20E+00 7.49E+00 -1.00E-01-1.00E-01 0.2500 0.2500 0.2500 1 5.59179E+00 kpt; spin; max resid(k); each band: 1.69E+00 1.44E+00 2.24E+00 1.67E+00 2.06E+00 1.84E+00 4.91E+00 5.59E+00 -1.00E-01-1.00E-01 0.5000 0.2500 0.2500 1 3.41888E+00 kpt; spin; max resid(k); each band: 1.18E+00 1.36E+00 1.74E+00 2.23E+00 1.29E+00 2.56E+00 2.52E+00 3.42E+00 -1.00E-01-1.00E-01 -0.2500 0.2500 0.2500 1 4.02012E+00 kpt; spin; max resid(k); each band: 1.75E+00 1.67E+00 2.31E+00 2.41E+00 3.95E+00 4.02E+00 2.98E+00 3.46E+00 -1.00E-01-1.00E-01 0.0000 0.5000 0.2500 1 5.92411E+00 kpt; spin; max resid(k); each band: 7.35E-01 2.70E+00 1.29E+00 3.38E+00 3.89E+00 3.22E+00 2.47E+00 5.92E+00 -1.00E-01-1.00E-01 0.2500 0.5000 0.2500 1 5.80195E+00 kpt; spin; max resid(k); each band: 1.74E+00 1.46E+00 2.25E+00 1.60E+00 2.06E+00 1.78E+00 5.09E+00 5.80E+00 -1.00E-01-1.00E-01 0.5000 0.5000 0.2500 1 2.66125E+00 kpt; spin; max resid(k); each band: 1.16E+00 1.33E+00 1.71E+00 1.51E+00 2.25E+00 2.66E+00 9.43E-01 1.97E+00 -1.00E-01-1.00E-01 -0.2500 0.5000 0.2500 1 5.80154E+00 kpt; spin; max resid(k); each band: 1.74E+00 1.46E+00 2.25E+00 1.60E+00 2.06E+00 1.78E+00 5.09E+00 5.80E+00 -1.00E-01-1.00E-01 0.0000 -0.2500 0.2500 1 7.49151E+00 kpt; spin; max resid(k); each band: 2.00E+00 1.82E+00 1.20E+00 5.51E+00 2.65E+00 3.90E+00 4.20E+00 7.49E+00 -1.00E-01-1.00E-01 0.2500 -0.2500 0.2500 1 4.02008E+00 kpt; spin; max resid(k); each band: 1.75E+00 1.67E+00 2.31E+00 2.41E+00 3.95E+00 4.02E+00 2.98E+00 3.46E+00 -1.00E-01-1.00E-01 0.5000 -0.2500 0.2500 1 3.41888E+00 kpt; spin; max resid(k); each band: 1.18E+00 1.36E+00 1.74E+00 2.23E+00 1.29E+00 2.56E+00 2.52E+00 3.42E+00 -1.00E-01-1.00E-01 -0.2500 -0.2500 0.2500 1 5.59157E+00 kpt; spin; max resid(k); each band: 1.69E+00 1.44E+00 2.24E+00 1.67E+00 2.06E+00 1.84E+00 4.91E+00 5.59E+00 -1.00E-01-1.00E-01 0.0000 0.0000 0.5000 1 1.50885E+01 kpt; spin; max resid(k); each band: 5.04E-02 3.97E+00 1.93E-01 4.70E+00 3.97E-01 3.80E+00 1.28E+01 1.51E+01 -1.00E-01-1.00E-01 0.2500 0.0000 0.5000 1 5.65094E+00 kpt; spin; max resid(k); each band: 1.63E-01 3.30E+00 1.76E+00 4.13E+00 6.30E-01 4.21E+00 1.41E+00 5.65E+00 -1.00E-01-1.00E-01 0.5000 0.0000 0.5000 1 5.42690E+00 kpt; spin; max resid(k); each band: 2.48E-01 1.99E+00 1.19E+00 2.49E+00 2.05E+00 5.43E+00 1.74E+00 1.23E+00 -1.00E-01-1.00E-01 -0.2500 0.0000 0.5000 1 5.65045E+00 kpt; spin; max resid(k); each band: 1.63E-01 3.30E+00 1.76E+00 4.13E+00 6.30E-01 4.21E+00 1.41E+00 5.65E+00 -1.00E-01-1.00E-01 0.0000 0.2500 0.5000 1 1.02780E+01 kpt; spin; max resid(k); each band: 7.22E-02 3.82E+00 3.21E-01 2.55E+00 2.53E-01 1.03E+01 4.18E+00 6.60E+00 -1.00E-01-1.00E-01 0.2500 0.2500 0.5000 1 8.79456E+00 kpt; spin; max resid(k); each band: 2.20E-01 3.02E+00 4.42E-01 4.30E+00 1.74E+00 1.41E+00 1.98E+00 8.79E+00 -1.00E-01-1.00E-01 0.5000 0.2500 0.5000 1 3.27288E+00 kpt; spin; max resid(k); each band: 5.16E-01 1.98E+00 8.58E-01 3.27E+00 1.22E+00 2.55E+00 3.08E+00 2.54E+00 -1.00E-01-1.00E-01 -0.2500 0.2500 0.5000 1 5.25379E+00 kpt; spin; max resid(k); each band: 1.62E-01 3.31E+00 1.79E+00 4.13E+00 6.32E-01 3.57E+00 1.48E+00 5.25E+00 -1.00E-01-1.00E-01 0.0000 0.5000 0.5000 1 7.63833E+00 kpt; spin; max resid(k); each band: 9.68E-02 3.48E-01 1.94E-01 7.64E+00 3.49E-01 7.59E+00 4.57E+00 3.14E+00 -1.00E-01-1.00E-01 0.2500 0.5000 0.5000 1 9.05639E+00 kpt; spin; max resid(k); each band: 2.18E-01 3.08E+00 4.49E-01 4.32E+00 1.82E+00 1.35E+00 2.04E+00 9.06E+00 -1.00E-01-1.00E-01 0.5000 0.5000 0.5000 1 4.12295E+00 kpt; spin; max resid(k); each band: 2.29E-01 1.88E+00 1.08E+00 2.53E+00 1.80E+00 4.12E+00 1.52E+00 1.20E+00 -1.00E-01-1.00E-01 -0.2500 0.5000 0.5000 1 9.05557E+00 kpt; spin; max resid(k); each band: 2.18E-01 3.08E+00 4.49E-01 4.32E+00 1.82E+00 1.35E+00 2.04E+00 9.06E+00 -1.00E-01-1.00E-01 0.0000 -0.2500 0.5000 1 1.02780E+01 kpt; spin; max resid(k); each band: 7.22E-02 3.82E+00 3.21E-01 2.55E+00 2.53E-01 1.03E+01 4.18E+00 6.60E+00 -1.00E-01-1.00E-01 0.2500 -0.2500 0.5000 1 5.25457E+00 kpt; spin; max resid(k); each band: 1.62E-01 3.31E+00 1.79E+00 4.13E+00 6.32E-01 3.57E+00 1.48E+00 5.25E+00 -1.00E-01-1.00E-01 0.5000 -0.2500 0.5000 1 3.27288E+00 kpt; spin; max resid(k); each band: 5.16E-01 1.98E+00 8.58E-01 3.27E+00 1.22E+00 2.55E+00 3.08E+00 2.54E+00 -1.00E-01-1.00E-01 -0.2500 -0.2500 0.5000 1 8.79374E+00 kpt; spin; max resid(k); each band: 2.20E-01 3.02E+00 4.42E-01 4.30E+00 1.74E+00 1.41E+00 1.98E+00 8.79E+00 -1.00E-01-1.00E-01 0.0000 0.0000 -0.2500 1 8.60757E+00 kpt; spin; max resid(k); each band: 2.01E+00 1.93E+00 2.26E+00 2.59E+00 6.11E+00 7.82E+00 6.51E+00 8.61E+00 -1.00E-01-1.00E-01 0.2500 0.0000 -0.2500 1 4.24767E+00 kpt; spin; max resid(k); each band: 1.73E+00 1.68E+00 2.32E+00 2.40E+00 4.00E+00 4.25E+00 3.28E+00 3.65E+00 -1.00E-01-1.00E-01 outwf : prtvol=0 or 1, do not print more k-points. Thirteen components of 2nd-order total energy (hartree) are 1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions kin0= 1.00449637E+01 eigvalue= 1.05319488E+00 local= 9.04586353E-01 4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs loc psp = -5.31660244E+01 Hartree= 1.51806498E+01 xc= -2.42545611E+00 note that "loc psp" includes a xc core correction that could be resolved 7,8,9: eventually, occupation + non-local contributions edocc= 3.47963874E+00 enl0= 4.97679028E-01 enl1= -7.12314584E+00 1-9 gives the relaxation energy (to be shifted if some occ is /=2.0) erelax= -3.15539138E+01 10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald fr.local= 1.24380042E+01 fr.nonlo= 2.61816128E+00 Ewald= 2.77402616E+01 13,14 Frozen wf xc core corrections (1) and (2) frxc 1 = -2.08392688E+00 frxc 2 = 9.07253828E-01 Resulting in : 2DEtotal= 0.1006584024E+02 Ha. Also 2DEtotal= 0.273905442513E+03 eV (2DErelax= -3.1553913826E+01 Ha. 2DEnonrelax= 4.1619754061E+01 Ha) ( non-var. 2DEtotal : 1.1475168951E+01 Ha) -------------------------------------------------------------------------------- Perturbation wavevector (in red.coord.) 0.500000 0.000000 0.000000 Perturbation : displacement of atom 1 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. -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t90o_DS7_WFK - newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86 - newkpt: read input wf with ikpt,npw= 4 88, make ikpt,npw= 4 88 - newkpt: read input wf with ikpt,npw= 5 88, make ikpt,npw= 5 88 - newkpt: read input wf with ikpt,npw= 6 89, make ikpt,npw= 6 89 - newkpt: read input wf with ikpt,npw= 7 89, make ikpt,npw= 7 89 - newkpt: read input wf with ikpt,npw= 8 88, make ikpt,npw= 8 88 - newkpt: read input wf with ikpt,npw= 9 43, make ikpt,npw= 9 86 - newkpt: read input wf with ikpt,npw= 10 89, make ikpt,npw= 10 89 - newkpt: read input wf with ikpt,npw= 11 43, make ikpt,npw= 11 86 - newkpt: read input wf with ikpt,npw= 12 89, make ikpt,npw= 12 89 - newkpt: read input wf with ikpt,npw= 13 88, make ikpt,npw= 13 88 - newkpt: read input wf with ikpt,npw= 14 88, make ikpt,npw= 14 88 - newkpt: read input wf with ikpt,npw= 15 89, make ikpt,npw= 15 89 - newkpt: read input wf with ikpt,npw= 16 89, make ikpt,npw= 16 89 - newkpt: read input wf with ikpt,npw= 17 98, make ikpt,npw= 17 98 - newkpt: read input wf with ikpt,npw= 18 95, make ikpt,npw= 18 95 - newkpt: read input wf with ikpt,npw= 19 82, make ikpt,npw= 19 82 - newkpt: read input wf with ikpt,npw= 20 95, make ikpt,npw= 20 95 - newkpt: read input wf with ikpt,npw= 21 95, make ikpt,npw= 21 95 - newkpt: read input wf with ikpt,npw= 22 91, make ikpt,npw= 22 91 - newkpt: read input wf with ikpt,npw= 23 91, make ikpt,npw= 23 91 - newkpt: read input wf with ikpt,npw= 24 95, make ikpt,npw= 24 95 - newkpt: read input wf with ikpt,npw= 25 82, make ikpt,npw= 25 82 - newkpt: read input wf with ikpt,npw= 26 91, make ikpt,npw= 26 91 - newkpt: read input wf with ikpt,npw= 27 82, make ikpt,npw= 27 82 - newkpt: read input wf with ikpt,npw= 28 91, make ikpt,npw= 28 91 - newkpt: read input wf with ikpt,npw= 29 95, make ikpt,npw= 29 95 - newkpt: read input wf with ikpt,npw= 30 95, make ikpt,npw= 30 95 - newkpt: read input wf with ikpt,npw= 31 91, make ikpt,npw= 31 91 - newkpt: read input wf with ikpt,npw= 32 91, make ikpt,npw= 32 91 - newkpt: read input wf with ikpt,npw= 33 52, make ikpt,npw= 33 104 - newkpt: read input wf with ikpt,npw= 34 94, make ikpt,npw= 34 94 - newkpt: read input wf with ikpt,npw= 35 42, make ikpt,npw= 35 84 - newkpt: read input wf with ikpt,npw= 36 94, make ikpt,npw= 36 94 - newkpt: read input wf with ikpt,npw= 37 94, make ikpt,npw= 37 94 - newkpt: read input wf with ikpt,npw= 38 90, make ikpt,npw= 38 90 - newkpt: read input wf with ikpt,npw= 39 90, make ikpt,npw= 39 90 - newkpt: read input wf with ikpt,npw= 40 94, make ikpt,npw= 40 94 - newkpt: read input wf with ikpt,npw= 41 42, make ikpt,npw= 41 84 - newkpt: read input wf with ikpt,npw= 42 90, make ikpt,npw= 42 90 - newkpt: read input wf with ikpt,npw= 43 42, make ikpt,npw= 43 84 - newkpt: read input wf with ikpt,npw= 44 90, make ikpt,npw= 44 90 - newkpt: read input wf with ikpt,npw= 45 94, make ikpt,npw= 45 94 - newkpt: read input wf with ikpt,npw= 46 94, make ikpt,npw= 46 94 - newkpt: read input wf with ikpt,npw= 47 90, make ikpt,npw= 47 90 - newkpt: read input wf with ikpt,npw= 48 90, make ikpt,npw= 48 90 - newkpt: read input wf with ikpt,npw= 49 98, make ikpt,npw= 49 98 - newkpt: read input wf with ikpt,npw= 50 95, make ikpt,npw= 50 95 - newkpt : prtvol=0 or 1, do not print more k-points. -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t90o_DS7_WFK - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 1 86 - newkpt: read input wf with ikpt,npw= 4 88, make ikpt,npw= 2 88 - newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 3 97 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 4 88 - newkpt: read input wf with ikpt,npw= 7 89, make ikpt,npw= 5 89 - newkpt: read input wf with ikpt,npw= 8 88, make ikpt,npw= 6 88 - newkpt: read input wf with ikpt,npw= 5 88, make ikpt,npw= 7 88 - newkpt: read input wf with ikpt,npw= 6 89, make ikpt,npw= 8 89 - newkpt: read input wf with ikpt,npw= 11 43, make ikpt,npw= 9 86 - newkpt: read input wf with ikpt,npw= 12 89, make ikpt,npw= 10 89 - newkpt: read input wf with ikpt,npw= 9 43, make ikpt,npw= 11 86 - newkpt: read input wf with ikpt,npw= 10 89, make ikpt,npw= 12 89 - newkpt: read input wf with ikpt,npw= 15 89, make ikpt,npw= 13 89 - newkpt: read input wf with ikpt,npw= 16 89, make ikpt,npw= 14 89 - newkpt: read input wf with ikpt,npw= 13 88, make ikpt,npw= 15 88 - newkpt: read input wf with ikpt,npw= 14 88, make ikpt,npw= 16 88 - newkpt: read input wf with ikpt,npw= 19 82, make ikpt,npw= 17 82 - newkpt: read input wf with ikpt,npw= 20 95, make ikpt,npw= 18 95 - newkpt: read input wf with ikpt,npw= 17 98, make ikpt,npw= 19 98 - newkpt: read input wf with ikpt,npw= 18 95, make ikpt,npw= 20 95 - newkpt: read input wf with ikpt,npw= 23 91, make ikpt,npw= 21 91 - newkpt: read input wf with ikpt,npw= 24 95, make ikpt,npw= 22 95 - newkpt: read input wf with ikpt,npw= 21 95, make ikpt,npw= 23 95 - newkpt: read input wf with ikpt,npw= 22 91, make ikpt,npw= 24 91 - newkpt: read input wf with ikpt,npw= 27 82, make ikpt,npw= 25 82 - newkpt: read input wf with ikpt,npw= 28 91, make ikpt,npw= 26 91 - newkpt: read input wf with ikpt,npw= 25 82, make ikpt,npw= 27 82 - newkpt: read input wf with ikpt,npw= 26 91, make ikpt,npw= 28 91 - newkpt: read input wf with ikpt,npw= 31 91, make ikpt,npw= 29 91 - newkpt: read input wf with ikpt,npw= 32 91, make ikpt,npw= 30 91 - newkpt: read input wf with ikpt,npw= 29 95, make ikpt,npw= 31 95 - newkpt: read input wf with ikpt,npw= 30 95, make ikpt,npw= 32 95 - newkpt: read input wf with ikpt,npw= 35 42, make ikpt,npw= 33 84 - newkpt: read input wf with ikpt,npw= 36 94, make ikpt,npw= 34 94 - newkpt: read input wf with ikpt,npw= 33 52, make ikpt,npw= 35 104 - newkpt: read input wf with ikpt,npw= 34 94, make ikpt,npw= 36 94 - newkpt: read input wf with ikpt,npw= 39 90, make ikpt,npw= 37 90 - newkpt: read input wf with ikpt,npw= 40 94, make ikpt,npw= 38 94 - newkpt: read input wf with ikpt,npw= 37 94, make ikpt,npw= 39 94 - newkpt: read input wf with ikpt,npw= 38 90, make ikpt,npw= 40 90 - newkpt: read input wf with ikpt,npw= 43 42, make ikpt,npw= 41 84 - newkpt: read input wf with ikpt,npw= 44 90, make ikpt,npw= 42 90 - newkpt: read input wf with ikpt,npw= 41 42, make ikpt,npw= 43 84 - newkpt: read input wf with ikpt,npw= 42 90, make ikpt,npw= 44 90 - newkpt: read input wf with ikpt,npw= 47 90, make ikpt,npw= 45 90 - newkpt: read input wf with ikpt,npw= 48 90, make ikpt,npw= 46 90 - newkpt: read input wf with ikpt,npw= 45 94, make ikpt,npw= 47 94 - newkpt: read input wf with ikpt,npw= 46 94, make ikpt,npw= 48 94 - newkpt: read input wf with ikpt,npw= 51 82, make ikpt,npw= 49 82 - newkpt: read input wf with ikpt,npw= 52 95, make ikpt,npw= 50 95 - newkpt : prtvol=0 or 1, do not print more k-points. dfpt_looppert : total number of electrons, from k and k+q fully or partially occupied states are 8.000000E+00 and 8.000000E+00. Initialisation of the first-order wave-functions : ireadwf= 0 P newkpt: treating 10 bands with npw= 86 for ikpt= 1 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 2 by node 0 P newkpt: treating 10 bands with npw= 97 for ikpt= 3 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 4 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 5 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 6 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 7 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 8 by node 0 P newkpt: treating 10 bands with npw= 86 for ikpt= 9 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 10 by node 0 P newkpt: treating 10 bands with npw= 86 for ikpt= 11 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 12 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 13 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 14 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 15 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 16 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 17 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 18 by node 0 P newkpt: treating 10 bands with npw= 98 for ikpt= 19 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 20 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 21 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 22 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 23 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 24 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 25 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 26 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 27 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 28 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 29 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 30 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 31 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 32 by node 0 P newkpt: treating 10 bands with npw= 84 for ikpt= 33 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 34 by node 0 P newkpt: treating 10 bands with npw= 104 for ikpt= 35 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 36 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 37 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 38 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 39 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 40 by node 0 P newkpt: treating 10 bands with npw= 84 for ikpt= 41 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 42 by node 0 P newkpt: treating 10 bands with npw= 84 for ikpt= 43 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 44 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 45 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 46 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 47 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 48 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 49 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 50 by node 0 newkpt: prtvol=0 or 1, do not print more k-points. scprqt: WARNING - nstep= 1 was not enough non-SCF iterations to converge; maximum residual= 1.611E+01 exceeds tolwfr= 1.000E-14 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 2.1403E+00; max= 1.6110E+01 0.0000 0.0000 0.0000 1 8.85994E+00 kpt; spin; max resid(k); each band: 1.79E+00 9.32E-02 3.86E+00 7.28E+00 8.26E+00 2.51E+00 8.02E+00 8.86E+00 -1.00E-01-1.00E-01 0.2500 0.0000 0.0000 1 8.83200E+00 kpt; spin; max resid(k); each band: 1.76E+00 1.56E-01 3.33E+00 4.40E+00 5.78E+00 5.17E-01 3.85E+00 8.83E+00 -1.00E-01-1.00E-01 0.5000 0.0000 0.0000 1 1.03729E+01 kpt; spin; max resid(k); each band: 2.63E+00 6.89E-01 4.67E-01 2.37E-01 8.75E+00 3.92E+00 2.21E+00 1.04E+01 -1.00E-01-1.00E-01 -0.2500 0.0000 0.0000 1 8.83200E+00 kpt; spin; max resid(k); each band: 1.76E+00 1.56E-01 3.33E+00 4.40E+00 5.78E+00 5.17E-01 3.85E+00 8.83E+00 -1.00E-01-1.00E-01 0.0000 0.2500 0.0000 1 4.63087E+00 kpt; spin; max resid(k); each band: 1.58E+00 4.87E-01 2.84E+00 2.27E+00 4.63E+00 3.74E+00 2.51E+00 3.06E+00 -1.00E-01-1.00E-01 0.2500 0.2500 0.0000 1 4.84802E+00 kpt; spin; max resid(k); each band: 1.52E+00 1.15E+00 1.87E+00 6.34E-01 3.78E+00 1.68E+00 2.76E+00 4.85E+00 -1.00E-01-1.00E-01 0.5000 0.2500 0.0000 1 4.84798E+00 kpt; spin; max resid(k); each band: 1.52E+00 1.15E+00 1.87E+00 6.34E-01 3.78E+00 1.68E+00 2.76E+00 4.85E+00 -1.00E-01-1.00E-01 -0.2500 0.2500 0.0000 1 4.63070E+00 kpt; spin; max resid(k); each band: 1.58E+00 4.87E-01 2.84E+00 2.27E+00 4.63E+00 3.74E+00 2.51E+00 3.06E+00 -1.00E-01-1.00E-01 0.0000 0.5000 0.0000 1 2.89270E+00 kpt; spin; max resid(k); each band: 1.30E+00 9.98E-01 2.49E+00 1.03E+00 2.32E+00 1.72E+00 5.97E-01 2.89E+00 -1.00E-01-1.00E-01 0.2500 0.5000 0.0000 1 3.47473E+00 kpt; spin; max resid(k); each band: 1.12E+00 1.35E+00 1.63E+00 1.86E+00 2.09E+00 2.68E+00 1.04E+00 3.47E+00 -1.00E-01-1.00E-01 0.5000 0.5000 0.0000 1 2.89270E+00 kpt; spin; max resid(k); each band: 1.30E+00 9.98E-01 2.49E+00 1.03E+00 2.32E+00 1.72E+00 5.97E-01 2.89E+00 -1.00E-01-1.00E-01 -0.2500 0.5000 0.0000 1 3.47462E+00 kpt; spin; max resid(k); each band: 1.12E+00 1.35E+00 1.63E+00 1.86E+00 2.09E+00 2.68E+00 1.04E+00 3.47E+00 -1.00E-01-1.00E-01 0.0000 -0.2500 0.0000 1 4.63070E+00 kpt; spin; max resid(k); each band: 1.58E+00 4.87E-01 2.84E+00 2.27E+00 4.63E+00 3.74E+00 2.51E+00 3.06E+00 -1.00E-01-1.00E-01 0.2500 -0.2500 0.0000 1 4.63071E+00 kpt; spin; max resid(k); each band: 1.58E+00 4.87E-01 2.84E+00 2.27E+00 4.63E+00 3.74E+00 2.51E+00 3.06E+00 -1.00E-01-1.00E-01 0.5000 -0.2500 0.0000 1 4.84798E+00 kpt; spin; max resid(k); each band: 1.52E+00 1.15E+00 1.87E+00 6.34E-01 3.78E+00 1.68E+00 2.76E+00 4.85E+00 -1.00E-01-1.00E-01 -0.2500 -0.2500 0.0000 1 4.84798E+00 kpt; spin; max resid(k); each band: 1.52E+00 1.15E+00 1.87E+00 6.34E-01 3.78E+00 1.68E+00 2.76E+00 4.85E+00 -1.00E-01-1.00E-01 0.0000 0.0000 0.2500 1 8.37632E+00 kpt; spin; max resid(k); each band: 1.78E+00 1.75E+00 2.18E+00 2.94E+00 7.28E+00 7.61E+00 8.02E+00 8.38E+00 -1.00E-01-1.00E-01 0.2500 0.0000 0.2500 1 7.93480E+00 kpt; spin; max resid(k); each band: 1.77E+00 1.67E+00 1.28E+00 5.77E+00 3.06E+00 5.04E+00 4.63E+00 7.93E+00 -1.00E-01-1.00E-01 0.5000 0.0000 0.2500 1 6.61736E+00 kpt; spin; max resid(k); each band: 6.46E-01 2.52E+00 1.29E+00 3.50E+00 5.46E+00 3.99E+00 2.58E+00 6.62E+00 -1.00E-01-1.00E-01 -0.2500 0.0000 0.2500 1 7.93476E+00 kpt; spin; max resid(k); each band: 1.77E+00 1.67E+00 1.28E+00 5.77E+00 3.06E+00 5.04E+00 4.63E+00 7.93E+00 -1.00E-01-1.00E-01 0.0000 0.2500 0.2500 1 3.84559E+00 kpt; spin; max resid(k); each band: 1.57E+00 1.50E+00 2.08E+00 2.33E+00 3.85E+00 3.84E+00 2.63E+00 3.28E+00 -1.00E-01-1.00E-01 0.2500 0.2500 0.2500 1 5.14846E+00 kpt; spin; max resid(k); each band: 1.52E+00 1.27E+00 2.00E+00 1.53E+00 1.95E+00 1.79E+00 4.49E+00 5.15E+00 -1.00E-01-1.00E-01 0.5000 0.2500 0.2500 1 5.14841E+00 kpt; spin; max resid(k); each band: 1.52E+00 1.27E+00 2.00E+00 1.53E+00 1.95E+00 1.79E+00 4.49E+00 5.15E+00 -1.00E-01-1.00E-01 -0.2500 0.2500 0.2500 1 3.84553E+00 kpt; spin; max resid(k); each band: 1.57E+00 1.50E+00 2.08E+00 2.33E+00 3.85E+00 3.84E+00 2.63E+00 3.28E+00 -1.00E-01-1.00E-01 0.0000 0.5000 0.2500 1 2.46808E+00 kpt; spin; max resid(k); each band: 1.04E+00 1.27E+00 1.65E+00 1.45E+00 2.12E+00 2.47E+00 7.22E-01 1.94E+00 -1.00E-01-1.00E-01 0.2500 0.5000 0.2500 1 3.11399E+00 kpt; spin; max resid(k); each band: 1.13E+00 1.23E+00 1.65E+00 2.02E+00 1.17E+00 2.30E+00 2.46E+00 3.11E+00 -1.00E-01-1.00E-01 0.5000 0.5000 0.2500 1 2.46808E+00 kpt; spin; max resid(k); each band: 1.04E+00 1.27E+00 1.65E+00 1.45E+00 2.12E+00 2.47E+00 7.22E-01 1.94E+00 -1.00E-01-1.00E-01 -0.2500 0.5000 0.2500 1 3.11390E+00 kpt; spin; max resid(k); each band: 1.13E+00 1.23E+00 1.65E+00 2.02E+00 1.17E+00 2.30E+00 2.46E+00 3.11E+00 -1.00E-01-1.00E-01 0.0000 -0.2500 0.2500 1 3.84553E+00 kpt; spin; max resid(k); each band: 1.57E+00 1.50E+00 2.08E+00 2.33E+00 3.85E+00 3.84E+00 2.63E+00 3.28E+00 -1.00E-01-1.00E-01 0.2500 -0.2500 0.2500 1 3.84556E+00 kpt; spin; max resid(k); each band: 1.57E+00 1.50E+00 2.08E+00 2.33E+00 3.85E+00 3.84E+00 2.63E+00 3.28E+00 -1.00E-01-1.00E-01 0.5000 -0.2500 0.2500 1 5.14841E+00 kpt; spin; max resid(k); each band: 1.52E+00 1.27E+00 2.00E+00 1.53E+00 1.95E+00 1.79E+00 4.49E+00 5.15E+00 -1.00E-01-1.00E-01 -0.2500 -0.2500 0.2500 1 5.14841E+00 kpt; spin; max resid(k); each band: 1.52E+00 1.27E+00 2.00E+00 1.53E+00 1.95E+00 1.79E+00 4.49E+00 5.15E+00 -1.00E-01-1.00E-01 0.0000 0.0000 0.5000 1 1.61100E+01 kpt; spin; max resid(k); each band: 3.80E-02 3.56E+00 1.01E-01 5.16E+00 2.95E+00 1.22E+00 1.43E+01 1.61E+01 -1.00E-01-1.00E-01 0.2500 0.0000 0.5000 1 1.26566E+01 kpt; spin; max resid(k); each band: 5.75E-02 3.44E+00 3.11E-01 2.67E+00 1.63E-01 1.27E+01 4.03E+00 7.14E+00 -1.00E-01-1.00E-01 0.5000 0.0000 0.5000 1 1.22583E+01 kpt; spin; max resid(k); each band: 7.31E-02 2.87E-01 2.44E-01 7.36E+00 4.23E-01 1.23E+01 4.97E+00 3.30E+00 -1.00E-01-1.00E-01 -0.2500 0.0000 0.5000 1 1.26566E+01 kpt; spin; max resid(k); each band: 5.75E-02 3.44E+00 3.11E-01 2.67E+00 1.63E-01 1.27E+01 4.03E+00 7.14E+00 -1.00E-01-1.00E-01 0.0000 0.2500 0.5000 1 4.72566E+00 kpt; spin; max resid(k); each band: 1.54E-01 2.97E+00 1.71E+00 3.81E+00 6.03E-01 3.34E+00 1.39E+00 4.73E+00 -1.00E-01-1.00E-01 0.2500 0.2500 0.5000 1 7.87502E+00 kpt; spin; max resid(k); each band: 2.06E-01 2.69E+00 4.04E-01 3.88E+00 1.67E+00 1.39E+00 1.91E+00 7.88E+00 -1.00E-01-1.00E-01 0.5000 0.2500 0.5000 1 7.87483E+00 kpt; spin; max resid(k); each band: 2.06E-01 2.69E+00 4.04E-01 3.88E+00 1.67E+00 1.39E+00 1.91E+00 7.87E+00 -1.00E-01-1.00E-01 -0.2500 0.2500 0.5000 1 4.72566E+00 kpt; spin; max resid(k); each band: 1.54E-01 2.97E+00 1.71E+00 3.81E+00 6.03E-01 3.34E+00 1.39E+00 4.73E+00 -1.00E-01-1.00E-01 0.0000 0.5000 0.5000 1 3.83445E+00 kpt; spin; max resid(k); each band: 2.25E-01 1.62E+00 1.05E+00 2.48E+00 1.75E+00 3.83E+00 1.48E+00 9.12E-01 -1.00E-01-1.00E-01 0.2500 0.5000 0.5000 1 3.10103E+00 kpt; spin; max resid(k); each band: 5.13E-01 1.89E+00 8.59E-01 3.10E+00 1.24E+00 2.32E+00 3.06E+00 2.49E+00 -1.00E-01-1.00E-01 0.5000 0.5000 0.5000 1 3.83445E+00 kpt; spin; max resid(k); each band: 2.25E-01 1.62E+00 1.05E+00 2.48E+00 1.75E+00 3.83E+00 1.48E+00 9.12E-01 -1.00E-01-1.00E-01 -0.2500 0.5000 0.5000 1 3.10094E+00 kpt; spin; max resid(k); each band: 5.13E-01 1.89E+00 8.59E-01 3.10E+00 1.24E+00 2.32E+00 3.06E+00 2.49E+00 -1.00E-01-1.00E-01 0.0000 -0.2500 0.5000 1 4.72566E+00 kpt; spin; max resid(k); each band: 1.54E-01 2.97E+00 1.71E+00 3.81E+00 6.03E-01 3.34E+00 1.39E+00 4.73E+00 -1.00E-01-1.00E-01 0.2500 -0.2500 0.5000 1 4.72571E+00 kpt; spin; max resid(k); each band: 1.54E-01 2.97E+00 1.71E+00 3.82E+00 6.03E-01 3.34E+00 1.39E+00 4.73E+00 -1.00E-01-1.00E-01 0.5000 -0.2500 0.5000 1 7.87483E+00 kpt; spin; max resid(k); each band: 2.06E-01 2.69E+00 4.04E-01 3.88E+00 1.67E+00 1.39E+00 1.91E+00 7.87E+00 -1.00E-01-1.00E-01 -0.2500 -0.2500 0.5000 1 7.87483E+00 kpt; spin; max resid(k); each band: 2.06E-01 2.69E+00 4.04E-01 3.88E+00 1.67E+00 1.39E+00 1.91E+00 7.87E+00 -1.00E-01-1.00E-01 0.0000 0.0000 -0.2500 1 8.37633E+00 kpt; spin; max resid(k); each band: 1.78E+00 1.75E+00 2.18E+00 2.94E+00 7.28E+00 7.61E+00 8.02E+00 8.38E+00 -1.00E-01-1.00E-01 0.2500 0.0000 -0.2500 1 7.93480E+00 kpt; spin; max resid(k); each band: 1.77E+00 1.67E+00 1.28E+00 5.77E+00 3.06E+00 5.04E+00 4.63E+00 7.93E+00 -1.00E-01-1.00E-01 outwf : prtvol=0 or 1, do not print more k-points. Thirteen components of 2nd-order total energy (hartree) are 1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions kin0= 8.63192465E+00 eigvalue= 9.28532094E-01 local= 8.85160659E-01 4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs loc psp = -2.28276334E+01 Hartree= 1.63001519E+00 xc= -8.88824756E-01 note that "loc psp" includes a xc core correction that could be resolved 7,8,9: eventually, occupation + non-local contributions edocc= 1.70620770E+00 enl0= 4.40153631E-01 enl1= -5.82138966E+00 1-9 gives the relaxation energy (to be shifted if some occ is /=2.0) erelax= -1.53158539E+01 10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald fr.local= 1.24380042E+01 fr.nonlo= 2.61816128E+00 Ewald= 5.46030299E+00 13,14 Frozen wf xc core corrections (1) and (2) frxc 1 = -2.01062850E+00 frxc 2 = 9.07253828E-01 Resulting in : 2DEtotal= 0.4097239885E+01 Ha. Also 2DEtotal= 0.111491567272E+03 eV (2DErelax= -1.5315853894E+01 Ha. 2DEnonrelax= 1.9413093779E+01 Ha) ( non-var. 2DEtotal : 5.0885822496E+00 Ha) -------------------------------------------------------------------------------- Perturbation wavevector (in red.coord.) 0.500000 0.000000 0.000000 Perturbation : displacement of atom 1 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. -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t90o_DS7_WFK - newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86 - newkpt: read input wf with ikpt,npw= 4 88, make ikpt,npw= 4 88 - newkpt: read input wf with ikpt,npw= 5 88, make ikpt,npw= 5 88 - newkpt: read input wf with ikpt,npw= 6 89, make ikpt,npw= 6 89 - newkpt: read input wf with ikpt,npw= 7 89, make ikpt,npw= 7 89 - newkpt: read input wf with ikpt,npw= 8 88, make ikpt,npw= 8 88 - newkpt: read input wf with ikpt,npw= 9 43, make ikpt,npw= 9 86 - newkpt: read input wf with ikpt,npw= 10 89, make ikpt,npw= 10 89 - newkpt: read input wf with ikpt,npw= 11 43, make ikpt,npw= 11 86 - newkpt: read input wf with ikpt,npw= 12 89, make ikpt,npw= 12 89 - newkpt: read input wf with ikpt,npw= 13 88, make ikpt,npw= 13 88 - newkpt: read input wf with ikpt,npw= 14 88, make ikpt,npw= 14 88 - newkpt: read input wf with ikpt,npw= 15 89, make ikpt,npw= 15 89 - newkpt: read input wf with ikpt,npw= 16 89, make ikpt,npw= 16 89 - newkpt: read input wf with ikpt,npw= 17 98, make ikpt,npw= 17 98 - newkpt: read input wf with ikpt,npw= 18 95, make ikpt,npw= 18 95 - newkpt: read input wf with ikpt,npw= 19 82, make ikpt,npw= 19 82 - newkpt: read input wf with ikpt,npw= 20 95, make ikpt,npw= 20 95 - newkpt: read input wf with ikpt,npw= 21 95, make ikpt,npw= 21 95 - newkpt: read input wf with ikpt,npw= 22 91, make ikpt,npw= 22 91 - newkpt: read input wf with ikpt,npw= 23 91, make ikpt,npw= 23 91 - newkpt: read input wf with ikpt,npw= 24 95, make ikpt,npw= 24 95 - newkpt: read input wf with ikpt,npw= 25 82, make ikpt,npw= 25 82 - newkpt: read input wf with ikpt,npw= 26 91, make ikpt,npw= 26 91 - newkpt: read input wf with ikpt,npw= 27 82, make ikpt,npw= 27 82 - newkpt: read input wf with ikpt,npw= 28 91, make ikpt,npw= 28 91 - newkpt: read input wf with ikpt,npw= 29 95, make ikpt,npw= 29 95 - newkpt: read input wf with ikpt,npw= 30 95, make ikpt,npw= 30 95 - newkpt: read input wf with ikpt,npw= 31 91, make ikpt,npw= 31 91 - newkpt: read input wf with ikpt,npw= 32 91, make ikpt,npw= 32 91 - newkpt: read input wf with ikpt,npw= 33 52, make ikpt,npw= 33 104 - newkpt: read input wf with ikpt,npw= 34 94, make ikpt,npw= 34 94 - newkpt: read input wf with ikpt,npw= 35 42, make ikpt,npw= 35 84 - newkpt: read input wf with ikpt,npw= 36 94, make ikpt,npw= 36 94 - newkpt: read input wf with ikpt,npw= 37 94, make ikpt,npw= 37 94 - newkpt: read input wf with ikpt,npw= 38 90, make ikpt,npw= 38 90 - newkpt: read input wf with ikpt,npw= 39 90, make ikpt,npw= 39 90 - newkpt: read input wf with ikpt,npw= 40 94, make ikpt,npw= 40 94 - newkpt: read input wf with ikpt,npw= 41 42, make ikpt,npw= 41 84 - newkpt: read input wf with ikpt,npw= 42 90, make ikpt,npw= 42 90 - newkpt: read input wf with ikpt,npw= 43 42, make ikpt,npw= 43 84 - newkpt: read input wf with ikpt,npw= 44 90, make ikpt,npw= 44 90 - newkpt: read input wf with ikpt,npw= 45 94, make ikpt,npw= 45 94 - newkpt: read input wf with ikpt,npw= 46 94, make ikpt,npw= 46 94 - newkpt: read input wf with ikpt,npw= 47 90, make ikpt,npw= 47 90 - newkpt: read input wf with ikpt,npw= 48 90, make ikpt,npw= 48 90 - newkpt: read input wf with ikpt,npw= 49 98, make ikpt,npw= 49 98 - newkpt: read input wf with ikpt,npw= 50 95, make ikpt,npw= 50 95 - newkpt : prtvol=0 or 1, do not print more k-points. -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t90o_DS7_WFK - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 1 86 - newkpt: read input wf with ikpt,npw= 4 88, make ikpt,npw= 2 88 - newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 3 97 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 4 88 - newkpt: read input wf with ikpt,npw= 7 89, make ikpt,npw= 5 89 - newkpt: read input wf with ikpt,npw= 8 88, make ikpt,npw= 6 88 - newkpt: read input wf with ikpt,npw= 5 88, make ikpt,npw= 7 88 - newkpt: read input wf with ikpt,npw= 6 89, make ikpt,npw= 8 89 - newkpt: read input wf with ikpt,npw= 11 43, make ikpt,npw= 9 86 - newkpt: read input wf with ikpt,npw= 12 89, make ikpt,npw= 10 89 - newkpt: read input wf with ikpt,npw= 9 43, make ikpt,npw= 11 86 - newkpt: read input wf with ikpt,npw= 10 89, make ikpt,npw= 12 89 - newkpt: read input wf with ikpt,npw= 15 89, make ikpt,npw= 13 89 - newkpt: read input wf with ikpt,npw= 16 89, make ikpt,npw= 14 89 - newkpt: read input wf with ikpt,npw= 13 88, make ikpt,npw= 15 88 - newkpt: read input wf with ikpt,npw= 14 88, make ikpt,npw= 16 88 - newkpt: read input wf with ikpt,npw= 19 82, make ikpt,npw= 17 82 - newkpt: read input wf with ikpt,npw= 20 95, make ikpt,npw= 18 95 - newkpt: read input wf with ikpt,npw= 17 98, make ikpt,npw= 19 98 - newkpt: read input wf with ikpt,npw= 18 95, make ikpt,npw= 20 95 - newkpt: read input wf with ikpt,npw= 23 91, make ikpt,npw= 21 91 - newkpt: read input wf with ikpt,npw= 24 95, make ikpt,npw= 22 95 - newkpt: read input wf with ikpt,npw= 21 95, make ikpt,npw= 23 95 - newkpt: read input wf with ikpt,npw= 22 91, make ikpt,npw= 24 91 - newkpt: read input wf with ikpt,npw= 27 82, make ikpt,npw= 25 82 - newkpt: read input wf with ikpt,npw= 28 91, make ikpt,npw= 26 91 - newkpt: read input wf with ikpt,npw= 25 82, make ikpt,npw= 27 82 - newkpt: read input wf with ikpt,npw= 26 91, make ikpt,npw= 28 91 - newkpt: read input wf with ikpt,npw= 31 91, make ikpt,npw= 29 91 - newkpt: read input wf with ikpt,npw= 32 91, make ikpt,npw= 30 91 - newkpt: read input wf with ikpt,npw= 29 95, make ikpt,npw= 31 95 - newkpt: read input wf with ikpt,npw= 30 95, make ikpt,npw= 32 95 - newkpt: read input wf with ikpt,npw= 35 42, make ikpt,npw= 33 84 - newkpt: read input wf with ikpt,npw= 36 94, make ikpt,npw= 34 94 - newkpt: read input wf with ikpt,npw= 33 52, make ikpt,npw= 35 104 - newkpt: read input wf with ikpt,npw= 34 94, make ikpt,npw= 36 94 - newkpt: read input wf with ikpt,npw= 39 90, make ikpt,npw= 37 90 - newkpt: read input wf with ikpt,npw= 40 94, make ikpt,npw= 38 94 - newkpt: read input wf with ikpt,npw= 37 94, make ikpt,npw= 39 94 - newkpt: read input wf with ikpt,npw= 38 90, make ikpt,npw= 40 90 - newkpt: read input wf with ikpt,npw= 43 42, make ikpt,npw= 41 84 - newkpt: read input wf with ikpt,npw= 44 90, make ikpt,npw= 42 90 - newkpt: read input wf with ikpt,npw= 41 42, make ikpt,npw= 43 84 - newkpt: read input wf with ikpt,npw= 42 90, make ikpt,npw= 44 90 - newkpt: read input wf with ikpt,npw= 47 90, make ikpt,npw= 45 90 - newkpt: read input wf with ikpt,npw= 48 90, make ikpt,npw= 46 90 - newkpt: read input wf with ikpt,npw= 45 94, make ikpt,npw= 47 94 - newkpt: read input wf with ikpt,npw= 46 94, make ikpt,npw= 48 94 - newkpt: read input wf with ikpt,npw= 51 82, make ikpt,npw= 49 82 - newkpt: read input wf with ikpt,npw= 52 95, make ikpt,npw= 50 95 - newkpt : prtvol=0 or 1, do not print more k-points. dfpt_looppert : total number of electrons, from k and k+q fully or partially occupied states are 8.000000E+00 and 8.000000E+00. Initialisation of the first-order wave-functions : ireadwf= 0 P newkpt: treating 10 bands with npw= 86 for ikpt= 1 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 2 by node 0 P newkpt: treating 10 bands with npw= 97 for ikpt= 3 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 4 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 5 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 6 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 7 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 8 by node 0 P newkpt: treating 10 bands with npw= 86 for ikpt= 9 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 10 by node 0 P newkpt: treating 10 bands with npw= 86 for ikpt= 11 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 12 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 13 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 14 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 15 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 16 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 17 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 18 by node 0 P newkpt: treating 10 bands with npw= 98 for ikpt= 19 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 20 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 21 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 22 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 23 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 24 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 25 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 26 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 27 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 28 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 29 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 30 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 31 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 32 by node 0 P newkpt: treating 10 bands with npw= 84 for ikpt= 33 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 34 by node 0 P newkpt: treating 10 bands with npw= 104 for ikpt= 35 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 36 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 37 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 38 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 39 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 40 by node 0 P newkpt: treating 10 bands with npw= 84 for ikpt= 41 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 42 by node 0 P newkpt: treating 10 bands with npw= 84 for ikpt= 43 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 44 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 45 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 46 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 47 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 48 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 49 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 50 by node 0 newkpt: prtvol=0 or 1, do not print more k-points. scprqt: WARNING - nstep= 1 was not enough non-SCF iterations to converge; maximum residual= 2.684E+01 exceeds tolwfr= 1.000E-14 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 5.3110E+00; max= 2.6840E+01 0.0000 0.0000 0.0000 1 2.35091E+01 kpt; spin; max resid(k); each band: 4.90E+00 3.48E+00 8.31E-01 2.28E+00 2.11E+00 2.35E+01 2.46E+00 2.39E+00 -1.00E-01-1.00E-01 0.2500 0.0000 0.0000 1 2.24360E+01 kpt; spin; max resid(k); each band: 4.84E+00 4.37E+00 9.43E-01 4.34E+00 6.00E+00 1.25E+01 9.60E-01 2.24E+01 -1.00E-01-1.00E-01 0.5000 0.0000 0.0000 1 2.63493E+01 kpt; spin; max resid(k); each band: 6.82E+00 2.21E+00 8.96E+00 5.84E+00 2.44E+00 1.42E+00 5.98E-01 2.63E+01 -1.00E-01-1.00E-01 -0.2500 0.0000 0.0000 1 2.24360E+01 kpt; spin; max resid(k); each band: 4.84E+00 4.37E+00 9.43E-01 4.34E+00 6.00E+00 1.25E+01 9.60E-01 2.24E+01 -1.00E-01-1.00E-01 0.0000 0.2500 0.0000 1 2.40845E+01 kpt; spin; max resid(k); each band: 4.85E+00 4.30E+00 8.88E-01 4.29E+00 5.81E+00 1.26E+01 1.03E+00 2.41E+01 -1.00E-01-1.00E-01 0.2500 0.2500 0.0000 1 1.05320E+01 kpt; spin; max resid(k); each band: 4.62E+00 4.11E+00 2.69E+00 6.44E+00 3.36E+00 1.01E+01 1.05E+01 3.89E+00 -1.00E-01-1.00E-01 0.5000 0.2500 0.0000 1 1.05320E+01 kpt; spin; max resid(k); each band: 4.62E+00 4.11E+00 2.69E+00 6.44E+00 3.36E+00 1.01E+01 1.05E+01 3.89E+00 -1.00E-01-1.00E-01 -0.2500 0.2500 0.0000 1 2.40845E+01 kpt; spin; max resid(k); each band: 4.85E+00 4.30E+00 8.88E-01 4.29E+00 5.81E+00 1.26E+01 1.03E+00 2.41E+01 -1.00E-01-1.00E-01 0.0000 0.5000 0.0000 1 2.50072E+01 kpt; spin; max resid(k); each band: 6.73E+00 2.14E+00 9.24E+00 6.04E+00 2.22E+00 1.45E+00 5.77E-01 2.50E+01 -1.00E-01-1.00E-01 0.2500 0.5000 0.0000 1 1.05525E+01 kpt; spin; max resid(k); each band: 4.61E+00 4.29E+00 2.79E+00 6.71E+00 3.33E+00 1.05E+01 1.06E+01 3.80E+00 -1.00E-01-1.00E-01 0.5000 0.5000 0.0000 1 2.50072E+01 kpt; spin; max resid(k); each band: 6.73E+00 2.14E+00 9.24E+00 6.04E+00 2.22E+00 1.45E+00 5.77E-01 2.50E+01 -1.00E-01-1.00E-01 -0.2500 0.5000 0.0000 1 1.05525E+01 kpt; spin; max resid(k); each band: 4.61E+00 4.29E+00 2.79E+00 6.71E+00 3.33E+00 1.05E+01 1.06E+01 3.80E+00 -1.00E-01-1.00E-01 0.0000 -0.2500 0.0000 1 2.40845E+01 kpt; spin; max resid(k); each band: 4.85E+00 4.30E+00 8.88E-01 4.29E+00 5.81E+00 1.26E+01 1.03E+00 2.41E+01 -1.00E-01-1.00E-01 0.2500 -0.2500 0.0000 1 2.40845E+01 kpt; spin; max resid(k); each band: 4.85E+00 4.30E+00 8.88E-01 4.29E+00 5.81E+00 1.26E+01 1.03E+00 2.41E+01 -1.00E-01-1.00E-01 0.5000 -0.2500 0.0000 1 1.05320E+01 kpt; spin; max resid(k); each band: 4.62E+00 4.11E+00 2.69E+00 6.44E+00 3.36E+00 1.01E+01 1.05E+01 3.89E+00 -1.00E-01-1.00E-01 -0.2500 -0.2500 0.0000 1 1.05320E+01 kpt; spin; max resid(k); each band: 4.62E+00 4.11E+00 2.69E+00 6.44E+00 3.36E+00 1.01E+01 1.05E+01 3.89E+00 -1.00E-01-1.00E-01 0.0000 0.0000 0.2500 1 2.02553E+01 kpt; spin; max resid(k); each band: 4.59E+00 2.81E+00 3.58E+00 2.03E+01 4.23E+00 4.20E+00 4.25E+00 4.34E+00 -1.00E-01-1.00E-01 0.2500 0.0000 0.2500 1 1.83040E+01 kpt; spin; max resid(k); each band: 4.58E+00 3.12E+00 5.33E+00 3.44E+00 6.17E+00 1.83E+01 2.64E+00 1.57E+01 -1.00E-01-1.00E-01 0.5000 0.0000 0.2500 1 1.51080E+01 kpt; spin; max resid(k); each band: 2.27E+00 6.26E+00 5.55E+00 4.53E+00 8.84E+00 6.11E+00 2.01E+00 1.51E+01 -1.00E-01-1.00E-01 -0.2500 0.0000 0.2500 1 1.83040E+01 kpt; spin; max resid(k); each band: 4.58E+00 3.12E+00 5.33E+00 3.44E+00 6.17E+00 1.83E+01 2.64E+00 1.57E+01 -1.00E-01-1.00E-01 0.0000 0.2500 0.2500 1 1.86443E+01 kpt; spin; max resid(k); each band: 4.57E+00 3.04E+00 5.90E+00 3.38E+00 5.99E+00 1.86E+01 2.27E+00 1.40E+01 -1.00E-01-1.00E-01 0.2500 0.2500 0.2500 1 1.24761E+01 kpt; spin; max resid(k); each band: 4.45E+00 2.80E+00 2.59E+00 8.77E+00 6.62E+00 1.25E+01 7.09E+00 6.87E+00 -1.00E-01-1.00E-01 0.5000 0.2500 0.2500 1 1.24761E+01 kpt; spin; max resid(k); each band: 4.45E+00 2.80E+00 2.59E+00 8.77E+00 6.62E+00 1.25E+01 7.09E+00 6.87E+00 -1.00E-01-1.00E-01 -0.2500 0.2500 0.2500 1 1.86443E+01 kpt; spin; max resid(k); each band: 4.57E+00 3.04E+00 5.90E+00 3.38E+00 5.99E+00 1.86E+01 2.27E+00 1.40E+01 -1.00E-01-1.00E-01 0.0000 0.5000 0.2500 1 1.28899E+01 kpt; spin; max resid(k); each band: 2.23E+00 6.22E+00 5.00E+00 4.22E+00 8.78E+00 6.04E+00 1.99E+00 1.29E+01 -1.00E-01-1.00E-01 0.2500 0.5000 0.2500 1 1.22305E+01 kpt; spin; max resid(k); each band: 4.51E+00 2.68E+00 2.60E+00 8.65E+00 6.68E+00 1.22E+01 7.01E+00 7.03E+00 -1.00E-01-1.00E-01 0.5000 0.5000 0.2500 1 1.28899E+01 kpt; spin; max resid(k); each band: 2.23E+00 6.22E+00 5.00E+00 4.22E+00 8.78E+00 6.04E+00 1.99E+00 1.29E+01 -1.00E-01-1.00E-01 -0.2500 0.5000 0.2500 1 1.22305E+01 kpt; spin; max resid(k); each band: 4.51E+00 2.68E+00 2.60E+00 8.65E+00 6.68E+00 1.22E+01 7.01E+00 7.03E+00 -1.00E-01-1.00E-01 0.0000 -0.2500 0.2500 1 1.86443E+01 kpt; spin; max resid(k); each band: 4.57E+00 3.04E+00 5.90E+00 3.38E+00 5.99E+00 1.86E+01 2.27E+00 1.40E+01 -1.00E-01-1.00E-01 0.2500 -0.2500 0.2500 1 1.86443E+01 kpt; spin; max resid(k); each band: 4.57E+00 3.04E+00 5.90E+00 3.38E+00 5.99E+00 1.86E+01 2.27E+00 1.40E+01 -1.00E-01-1.00E-01 0.5000 -0.2500 0.2500 1 1.24761E+01 kpt; spin; max resid(k); each band: 4.45E+00 2.80E+00 2.59E+00 8.77E+00 6.62E+00 1.25E+01 7.09E+00 6.87E+00 -1.00E-01-1.00E-01 -0.2500 -0.2500 0.2500 1 1.24761E+01 kpt; spin; max resid(k); each band: 4.45E+00 2.80E+00 2.59E+00 8.77E+00 6.62E+00 1.25E+01 7.09E+00 6.87E+00 -1.00E-01-1.00E-01 0.0000 0.0000 0.5000 1 1.83874E+01 kpt; spin; max resid(k); each band: 1.48E+00 5.89E+00 3.52E+00 1.84E+01 9.67E+00 9.24E+00 3.94E+00 4.12E+00 -1.00E-01-1.00E-01 0.2500 0.0000 0.5000 1 1.24828E+01 kpt; spin; max resid(k); each band: 1.76E+00 5.93E+00 5.53E+00 9.25E+00 3.92E+00 1.25E+01 1.09E+01 1.88E+00 -1.00E-01-1.00E-01 0.5000 0.0000 0.5000 1 2.68397E+01 kpt; spin; max resid(k); each band: 1.99E+00 4.48E-01 4.24E+00 1.19E+01 6.62E+00 2.68E+01 1.32E+01 7.40E-01 -1.00E-01-1.00E-01 -0.2500 0.0000 0.5000 1 1.24828E+01 kpt; spin; max resid(k); each band: 1.76E+00 5.93E+00 5.53E+00 9.25E+00 3.92E+00 1.25E+01 1.09E+01 1.88E+00 -1.00E-01-1.00E-01 0.0000 0.2500 0.5000 1 1.20245E+01 kpt; spin; max resid(k); each band: 1.70E+00 5.93E+00 5.77E+00 9.09E+00 4.17E+00 1.20E+01 1.05E+01 1.94E+00 -1.00E-01-1.00E-01 0.2500 0.2500 0.5000 1 2.05443E+01 kpt; spin; max resid(k); each band: 2.37E+00 5.01E+00 3.14E+00 1.62E+00 6.90E+00 2.05E+01 1.24E+01 3.78E+00 -1.00E-01-1.00E-01 0.5000 0.2500 0.5000 1 2.05443E+01 kpt; spin; max resid(k); each band: 2.37E+00 5.01E+00 3.14E+00 1.62E+00 6.90E+00 2.05E+01 1.24E+01 3.78E+00 -1.00E-01-1.00E-01 -0.2500 0.2500 0.5000 1 1.20245E+01 kpt; spin; max resid(k); each band: 1.70E+00 5.93E+00 5.77E+00 9.09E+00 4.17E+00 1.20E+01 1.05E+01 1.94E+00 -1.00E-01-1.00E-01 0.0000 0.5000 0.5000 1 2.40653E+01 kpt; spin; max resid(k); each band: 2.00E+00 5.10E-01 3.85E+00 1.15E+01 5.98E+00 2.41E+01 1.12E+01 8.49E-01 -1.00E-01-1.00E-01 0.2500 0.5000 0.5000 1 2.02891E+01 kpt; spin; max resid(k); each band: 2.49E+00 5.01E+00 2.97E+00 1.69E+00 6.91E+00 2.03E+01 1.22E+01 3.14E+00 -1.00E-01-1.00E-01 0.5000 0.5000 0.5000 1 2.40653E+01 kpt; spin; max resid(k); each band: 2.00E+00 5.10E-01 3.85E+00 1.15E+01 5.98E+00 2.41E+01 1.12E+01 8.49E-01 -1.00E-01-1.00E-01 -0.2500 0.5000 0.5000 1 2.02891E+01 kpt; spin; max resid(k); each band: 2.49E+00 5.01E+00 2.97E+00 1.69E+00 6.91E+00 2.03E+01 1.22E+01 3.14E+00 -1.00E-01-1.00E-01 0.0000 -0.2500 0.5000 1 1.20245E+01 kpt; spin; max resid(k); each band: 1.70E+00 5.93E+00 5.77E+00 9.09E+00 4.17E+00 1.20E+01 1.05E+01 1.94E+00 -1.00E-01-1.00E-01 0.2500 -0.2500 0.5000 1 1.20245E+01 kpt; spin; max resid(k); each band: 1.70E+00 5.93E+00 5.77E+00 9.09E+00 4.17E+00 1.20E+01 1.05E+01 1.94E+00 -1.00E-01-1.00E-01 0.5000 -0.2500 0.5000 1 2.05443E+01 kpt; spin; max resid(k); each band: 2.37E+00 5.01E+00 3.14E+00 1.62E+00 6.90E+00 2.05E+01 1.24E+01 3.78E+00 -1.00E-01-1.00E-01 -0.2500 -0.2500 0.5000 1 2.05443E+01 kpt; spin; max resid(k); each band: 2.37E+00 5.01E+00 3.14E+00 1.62E+00 6.90E+00 2.05E+01 1.24E+01 3.78E+00 -1.00E-01-1.00E-01 0.0000 0.0000 -0.2500 1 2.02553E+01 kpt; spin; max resid(k); each band: 4.59E+00 2.81E+00 3.58E+00 2.03E+01 4.23E+00 4.20E+00 4.25E+00 4.34E+00 -1.00E-01-1.00E-01 0.2500 0.0000 -0.2500 1 1.83040E+01 kpt; spin; max resid(k); each band: 4.58E+00 3.12E+00 5.33E+00 3.44E+00 6.17E+00 1.83E+01 2.64E+00 1.57E+01 -1.00E-01-1.00E-01 outwf : prtvol=0 or 1, do not print more k-points. Thirteen components of 2nd-order total energy (hartree) are 1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions kin0= 2.47320369E+01 eigvalue= 2.52859418E+00 local= 1.86333684E+00 4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs loc psp = -7.45777309E+01 Hartree= 8.78232932E+00 xc= -3.24218192E+00 note that "loc psp" includes a xc core correction that could be resolved 7,8,9: eventually, occupation + non-local contributions edocc= 7.19820547E+00 enl0= 1.39897900E+00 enl1= -1.70564498E+01 1-9 gives the relaxation energy (to be shifted if some occ is /=2.0) erelax= -4.83728809E+01 10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald fr.local= 3.29837502E+01 fr.nonlo= 6.80566383E+00 Ewald= 2.97876712E+01 13,14 Frozen wf xc core corrections (1) and (2) frxc 1 = -5.10455323E+00 frxc 2 = 2.13159940E+00 Resulting in : 2DEtotal= 0.1823125042E+02 Ha. Also 2DEtotal= 0.496097553423E+03 eV (2DErelax= -4.8372880942E+01 Ha. 2DEnonrelax= 6.6604131362E+01 Ha) ( non-var. 2DEtotal : 2.0787041004E+01 Ha) -------------------------------------------------------------------------------- Perturbation wavevector (in red.coord.) 0.500000 0.000000 0.000000 Perturbation : displacement of atom 2 along direction 1 The set of symmetries contains only one element for this perturbation. symkpt : not enough symmetry to change the number of k points. -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t90o_DS7_WFK - newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86 - newkpt: read input wf with ikpt,npw= 4 88, make ikpt,npw= 4 88 - newkpt: read input wf with ikpt,npw= 5 88, make ikpt,npw= 5 88 - newkpt: read input wf with ikpt,npw= 6 89, make ikpt,npw= 6 89 - newkpt: read input wf with ikpt,npw= 7 89, make ikpt,npw= 7 89 - newkpt: read input wf with ikpt,npw= 8 88, make ikpt,npw= 8 88 - newkpt: read input wf with ikpt,npw= 9 43, make ikpt,npw= 9 86 - newkpt: read input wf with ikpt,npw= 10 89, make ikpt,npw= 10 89 - newkpt: read input wf with ikpt,npw= 11 43, make ikpt,npw= 11 86 - newkpt: read input wf with ikpt,npw= 12 89, make ikpt,npw= 12 89 - newkpt: read input wf with ikpt,npw= 13 88, make ikpt,npw= 13 88 - newkpt: read input wf with ikpt,npw= 14 88, make ikpt,npw= 14 88 - newkpt: read input wf with ikpt,npw= 15 89, make ikpt,npw= 15 89 - newkpt: read input wf with ikpt,npw= 16 89, make ikpt,npw= 16 89 - newkpt: read input wf with ikpt,npw= 17 98, make ikpt,npw= 17 98 - newkpt: read input wf with ikpt,npw= 18 95, make ikpt,npw= 18 95 - newkpt: read input wf with ikpt,npw= 19 82, make ikpt,npw= 19 82 - newkpt: read input wf with ikpt,npw= 20 95, make ikpt,npw= 20 95 - newkpt: read input wf with ikpt,npw= 21 95, make ikpt,npw= 21 95 - newkpt: read input wf with ikpt,npw= 22 91, make ikpt,npw= 22 91 - newkpt: read input wf with ikpt,npw= 23 91, make ikpt,npw= 23 91 - newkpt: read input wf with ikpt,npw= 24 95, make ikpt,npw= 24 95 - newkpt: read input wf with ikpt,npw= 25 82, make ikpt,npw= 25 82 - newkpt: read input wf with ikpt,npw= 26 91, make ikpt,npw= 26 91 - newkpt: read input wf with ikpt,npw= 27 82, make ikpt,npw= 27 82 - newkpt: read input wf with ikpt,npw= 28 91, make ikpt,npw= 28 91 - newkpt: read input wf with ikpt,npw= 29 95, make ikpt,npw= 29 95 - newkpt: read input wf with ikpt,npw= 30 95, make ikpt,npw= 30 95 - newkpt: read input wf with ikpt,npw= 31 91, make ikpt,npw= 31 91 - newkpt: read input wf with ikpt,npw= 32 91, make ikpt,npw= 32 91 - newkpt: read input wf with ikpt,npw= 33 52, make ikpt,npw= 33 104 - newkpt: read input wf with ikpt,npw= 34 94, make ikpt,npw= 34 94 - newkpt: read input wf with ikpt,npw= 35 42, make ikpt,npw= 35 84 - newkpt: read input wf with ikpt,npw= 36 94, make ikpt,npw= 36 94 - newkpt: read input wf with ikpt,npw= 37 94, make ikpt,npw= 37 94 - newkpt: read input wf with ikpt,npw= 38 90, make ikpt,npw= 38 90 - newkpt: read input wf with ikpt,npw= 39 90, make ikpt,npw= 39 90 - newkpt: read input wf with ikpt,npw= 40 94, make ikpt,npw= 40 94 - newkpt: read input wf with ikpt,npw= 41 42, make ikpt,npw= 41 84 - newkpt: read input wf with ikpt,npw= 42 90, make ikpt,npw= 42 90 - newkpt: read input wf with ikpt,npw= 43 42, make ikpt,npw= 43 84 - newkpt: read input wf with ikpt,npw= 44 90, make ikpt,npw= 44 90 - newkpt: read input wf with ikpt,npw= 45 94, make ikpt,npw= 45 94 - newkpt: read input wf with ikpt,npw= 46 94, make ikpt,npw= 46 94 - newkpt: read input wf with ikpt,npw= 47 90, make ikpt,npw= 47 90 - newkpt: read input wf with ikpt,npw= 48 90, make ikpt,npw= 48 90 - newkpt: read input wf with ikpt,npw= 49 98, make ikpt,npw= 49 98 - newkpt: read input wf with ikpt,npw= 50 95, make ikpt,npw= 50 95 - newkpt : prtvol=0 or 1, do not print more k-points. -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t90o_DS7_WFK - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 1 86 - newkpt: read input wf with ikpt,npw= 4 88, make ikpt,npw= 2 88 - newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 3 97 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 4 88 - newkpt: read input wf with ikpt,npw= 7 89, make ikpt,npw= 5 89 - newkpt: read input wf with ikpt,npw= 8 88, make ikpt,npw= 6 88 - newkpt: read input wf with ikpt,npw= 5 88, make ikpt,npw= 7 88 - newkpt: read input wf with ikpt,npw= 6 89, make ikpt,npw= 8 89 - newkpt: read input wf with ikpt,npw= 11 43, make ikpt,npw= 9 86 - newkpt: read input wf with ikpt,npw= 12 89, make ikpt,npw= 10 89 - newkpt: read input wf with ikpt,npw= 9 43, make ikpt,npw= 11 86 - newkpt: read input wf with ikpt,npw= 10 89, make ikpt,npw= 12 89 - newkpt: read input wf with ikpt,npw= 15 89, make ikpt,npw= 13 89 - newkpt: read input wf with ikpt,npw= 16 89, make ikpt,npw= 14 89 - newkpt: read input wf with ikpt,npw= 13 88, make ikpt,npw= 15 88 - newkpt: read input wf with ikpt,npw= 14 88, make ikpt,npw= 16 88 - newkpt: read input wf with ikpt,npw= 19 82, make ikpt,npw= 17 82 - newkpt: read input wf with ikpt,npw= 20 95, make ikpt,npw= 18 95 - newkpt: read input wf with ikpt,npw= 17 98, make ikpt,npw= 19 98 - newkpt: read input wf with ikpt,npw= 18 95, make ikpt,npw= 20 95 - newkpt: read input wf with ikpt,npw= 23 91, make ikpt,npw= 21 91 - newkpt: read input wf with ikpt,npw= 24 95, make ikpt,npw= 22 95 - newkpt: read input wf with ikpt,npw= 21 95, make ikpt,npw= 23 95 - newkpt: read input wf with ikpt,npw= 22 91, make ikpt,npw= 24 91 - newkpt: read input wf with ikpt,npw= 27 82, make ikpt,npw= 25 82 - newkpt: read input wf with ikpt,npw= 28 91, make ikpt,npw= 26 91 - newkpt: read input wf with ikpt,npw= 25 82, make ikpt,npw= 27 82 - newkpt: read input wf with ikpt,npw= 26 91, make ikpt,npw= 28 91 - newkpt: read input wf with ikpt,npw= 31 91, make ikpt,npw= 29 91 - newkpt: read input wf with ikpt,npw= 32 91, make ikpt,npw= 30 91 - newkpt: read input wf with ikpt,npw= 29 95, make ikpt,npw= 31 95 - newkpt: read input wf with ikpt,npw= 30 95, make ikpt,npw= 32 95 - newkpt: read input wf with ikpt,npw= 35 42, make ikpt,npw= 33 84 - newkpt: read input wf with ikpt,npw= 36 94, make ikpt,npw= 34 94 - newkpt: read input wf with ikpt,npw= 33 52, make ikpt,npw= 35 104 - newkpt: read input wf with ikpt,npw= 34 94, make ikpt,npw= 36 94 - newkpt: read input wf with ikpt,npw= 39 90, make ikpt,npw= 37 90 - newkpt: read input wf with ikpt,npw= 40 94, make ikpt,npw= 38 94 - newkpt: read input wf with ikpt,npw= 37 94, make ikpt,npw= 39 94 - newkpt: read input wf with ikpt,npw= 38 90, make ikpt,npw= 40 90 - newkpt: read input wf with ikpt,npw= 43 42, make ikpt,npw= 41 84 - newkpt: read input wf with ikpt,npw= 44 90, make ikpt,npw= 42 90 - newkpt: read input wf with ikpt,npw= 41 42, make ikpt,npw= 43 84 - newkpt: read input wf with ikpt,npw= 42 90, make ikpt,npw= 44 90 - newkpt: read input wf with ikpt,npw= 47 90, make ikpt,npw= 45 90 - newkpt: read input wf with ikpt,npw= 48 90, make ikpt,npw= 46 90 - newkpt: read input wf with ikpt,npw= 45 94, make ikpt,npw= 47 94 - newkpt: read input wf with ikpt,npw= 46 94, make ikpt,npw= 48 94 - newkpt: read input wf with ikpt,npw= 51 82, make ikpt,npw= 49 82 - newkpt: read input wf with ikpt,npw= 52 95, make ikpt,npw= 50 95 - newkpt : prtvol=0 or 1, do not print more k-points. dfpt_looppert : total number of electrons, from k and k+q fully or partially occupied states are 8.000000E+00 and 8.000000E+00. Initialisation of the first-order wave-functions : ireadwf= 0 P newkpt: treating 10 bands with npw= 86 for ikpt= 1 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 2 by node 0 P newkpt: treating 10 bands with npw= 97 for ikpt= 3 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 4 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 5 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 6 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 7 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 8 by node 0 P newkpt: treating 10 bands with npw= 86 for ikpt= 9 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 10 by node 0 P newkpt: treating 10 bands with npw= 86 for ikpt= 11 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 12 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 13 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 14 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 15 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 16 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 17 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 18 by node 0 P newkpt: treating 10 bands with npw= 98 for ikpt= 19 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 20 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 21 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 22 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 23 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 24 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 25 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 26 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 27 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 28 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 29 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 30 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 31 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 32 by node 0 P newkpt: treating 10 bands with npw= 84 for ikpt= 33 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 34 by node 0 P newkpt: treating 10 bands with npw= 104 for ikpt= 35 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 36 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 37 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 38 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 39 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 40 by node 0 P newkpt: treating 10 bands with npw= 84 for ikpt= 41 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 42 by node 0 P newkpt: treating 10 bands with npw= 84 for ikpt= 43 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 44 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 45 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 46 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 47 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 48 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 49 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 50 by node 0 newkpt: prtvol=0 or 1, do not print more k-points. scprqt: WARNING - nstep= 1 was not enough non-SCF iterations to converge; maximum residual= 1.509E+01 exceeds tolwfr= 1.000E-14 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 2.2079E+00; max= 1.5088E+01 0.0000 0.0000 0.0000 1 8.35179E+00 kpt; spin; max resid(k); each band: 2.02E+00 1.42E-01 4.06E+00 6.26E+00 7.52E+00 2.04E+00 6.41E+00 8.35E+00 -1.00E-01-1.00E-01 0.2500 0.0000 0.0000 1 4.93416E+00 kpt; spin; max resid(k); each band: 1.73E+00 5.32E-01 3.23E+00 2.21E+00 4.93E+00 3.79E+00 2.85E+00 2.85E+00 -1.00E-01-1.00E-01 0.5000 0.0000 0.0000 1 3.52015E+00 kpt; spin; max resid(k); each band: 1.31E+00 1.18E+00 2.65E+00 1.07E+00 2.88E+00 2.12E+00 8.11E-01 3.52E+00 -1.00E-01-1.00E-01 -0.2500 0.0000 0.0000 1 4.93403E+00 kpt; spin; max resid(k); each band: 1.73E+00 5.32E-01 3.23E+00 2.21E+00 4.93E+00 3.79E+00 2.84E+00 2.85E+00 -1.00E-01-1.00E-01 0.0000 0.2500 0.0000 1 9.48931E+00 kpt; spin; max resid(k); each band: 2.01E+00 2.07E-01 3.46E+00 4.56E+00 4.86E+00 6.11E-01 3.80E+00 9.49E+00 -1.00E-01-1.00E-01 0.2500 0.2500 0.0000 1 5.26559E+00 kpt; spin; max resid(k); each band: 1.70E+00 1.29E+00 2.08E+00 7.46E-01 4.26E+00 1.68E+00 2.78E+00 5.27E+00 -1.00E-01-1.00E-01 0.5000 0.2500 0.0000 1 3.62989E+00 kpt; spin; max resid(k); each band: 1.15E+00 1.56E+00 1.65E+00 1.88E+00 2.04E+00 2.72E+00 1.03E+00 3.63E+00 -1.00E-01-1.00E-01 -0.2500 0.2500 0.0000 1 4.80938E+00 kpt; spin; max resid(k); each band: 1.76E+00 5.32E-01 3.20E+00 2.33E+00 4.81E+00 3.81E+00 2.84E+00 3.10E+00 -1.00E-01-1.00E-01 0.0000 0.5000 0.0000 1 1.00492E+01 kpt; spin; max resid(k); each band: 2.83E+00 7.91E-01 3.79E-01 2.68E-01 7.16E+00 3.64E+00 2.08E+00 1.00E+01 -1.00E-01-1.00E-01 0.2500 0.5000 0.0000 1 5.68826E+00 kpt; spin; max resid(k); each band: 1.75E+00 1.35E+00 2.18E+00 7.17E-01 4.44E+00 1.73E+00 2.91E+00 5.69E+00 -1.00E-01-1.00E-01 0.5000 0.5000 0.0000 1 3.62146E+00 kpt; spin; max resid(k); each band: 1.36E+00 1.12E+00 2.58E+00 1.08E+00 2.48E+00 1.96E+00 8.02E-01 3.62E+00 -1.00E-01-1.00E-01 -0.2500 0.5000 0.0000 1 5.68784E+00 kpt; spin; max resid(k); each band: 1.75E+00 1.35E+00 2.18E+00 7.17E-01 4.44E+00 1.73E+00 2.91E+00 5.69E+00 -1.00E-01-1.00E-01 0.0000 -0.2500 0.0000 1 9.48931E+00 kpt; spin; max resid(k); each band: 2.01E+00 2.07E-01 3.46E+00 4.56E+00 4.86E+00 6.11E-01 3.80E+00 9.49E+00 -1.00E-01-1.00E-01 0.2500 -0.2500 0.0000 1 4.80931E+00 kpt; spin; max resid(k); each band: 1.76E+00 5.32E-01 3.20E+00 2.33E+00 4.81E+00 3.81E+00 2.84E+00 3.10E+00 -1.00E-01-1.00E-01 0.5000 -0.2500 0.0000 1 3.62989E+00 kpt; spin; max resid(k); each band: 1.15E+00 1.56E+00 1.65E+00 1.88E+00 2.04E+00 2.72E+00 1.03E+00 3.63E+00 -1.00E-01-1.00E-01 -0.2500 -0.2500 0.0000 1 5.26539E+00 kpt; spin; max resid(k); each band: 1.70E+00 1.29E+00 2.08E+00 7.46E-01 4.26E+00 1.68E+00 2.78E+00 5.27E+00 -1.00E-01-1.00E-01 0.0000 0.0000 0.2500 1 8.60757E+00 kpt; spin; max resid(k); each band: 2.01E+00 1.93E+00 2.26E+00 2.59E+00 6.11E+00 7.82E+00 6.51E+00 8.61E+00 -1.00E-01-1.00E-01 0.2500 0.0000 0.2500 1 4.24767E+00 kpt; spin; max resid(k); each band: 1.73E+00 1.68E+00 2.32E+00 2.40E+00 4.00E+00 4.25E+00 3.28E+00 3.65E+00 -1.00E-01-1.00E-01 0.5000 0.0000 0.2500 1 2.95571E+00 kpt; spin; max resid(k); each band: 1.22E+00 1.28E+00 1.94E+00 1.61E+00 2.64E+00 2.96E+00 9.38E-01 2.33E+00 -1.00E-01-1.00E-01 -0.2500 0.0000 0.2500 1 4.24769E+00 kpt; spin; max resid(k); each band: 1.73E+00 1.68E+00 2.32E+00 2.40E+00 4.00E+00 4.25E+00 3.28E+00 3.65E+00 -1.00E-01-1.00E-01 0.0000 0.2500 0.2500 1 7.49135E+00 kpt; spin; max resid(k); each band: 2.00E+00 1.82E+00 1.20E+00 5.51E+00 2.65E+00 3.90E+00 4.20E+00 7.49E+00 -1.00E-01-1.00E-01 0.2500 0.2500 0.2500 1 5.59179E+00 kpt; spin; max resid(k); each band: 1.69E+00 1.44E+00 2.24E+00 1.67E+00 2.06E+00 1.84E+00 4.91E+00 5.59E+00 -1.00E-01-1.00E-01 0.5000 0.2500 0.2500 1 3.41888E+00 kpt; spin; max resid(k); each band: 1.18E+00 1.36E+00 1.74E+00 2.23E+00 1.29E+00 2.56E+00 2.52E+00 3.42E+00 -1.00E-01-1.00E-01 -0.2500 0.2500 0.2500 1 4.02012E+00 kpt; spin; max resid(k); each band: 1.75E+00 1.67E+00 2.31E+00 2.41E+00 3.95E+00 4.02E+00 2.98E+00 3.46E+00 -1.00E-01-1.00E-01 0.0000 0.5000 0.2500 1 5.92411E+00 kpt; spin; max resid(k); each band: 7.35E-01 2.70E+00 1.29E+00 3.38E+00 3.89E+00 3.22E+00 2.47E+00 5.92E+00 -1.00E-01-1.00E-01 0.2500 0.5000 0.2500 1 5.80195E+00 kpt; spin; max resid(k); each band: 1.74E+00 1.46E+00 2.25E+00 1.60E+00 2.06E+00 1.78E+00 5.09E+00 5.80E+00 -1.00E-01-1.00E-01 0.5000 0.5000 0.2500 1 2.66125E+00 kpt; spin; max resid(k); each band: 1.16E+00 1.33E+00 1.71E+00 1.51E+00 2.25E+00 2.66E+00 9.43E-01 1.97E+00 -1.00E-01-1.00E-01 -0.2500 0.5000 0.2500 1 5.80154E+00 kpt; spin; max resid(k); each band: 1.74E+00 1.46E+00 2.25E+00 1.60E+00 2.06E+00 1.78E+00 5.09E+00 5.80E+00 -1.00E-01-1.00E-01 0.0000 -0.2500 0.2500 1 7.49151E+00 kpt; spin; max resid(k); each band: 2.00E+00 1.82E+00 1.20E+00 5.51E+00 2.65E+00 3.90E+00 4.20E+00 7.49E+00 -1.00E-01-1.00E-01 0.2500 -0.2500 0.2500 1 4.02008E+00 kpt; spin; max resid(k); each band: 1.75E+00 1.67E+00 2.31E+00 2.41E+00 3.95E+00 4.02E+00 2.98E+00 3.46E+00 -1.00E-01-1.00E-01 0.5000 -0.2500 0.2500 1 3.41888E+00 kpt; spin; max resid(k); each band: 1.18E+00 1.36E+00 1.74E+00 2.23E+00 1.29E+00 2.56E+00 2.52E+00 3.42E+00 -1.00E-01-1.00E-01 -0.2500 -0.2500 0.2500 1 5.59157E+00 kpt; spin; max resid(k); each band: 1.69E+00 1.44E+00 2.24E+00 1.67E+00 2.06E+00 1.84E+00 4.91E+00 5.59E+00 -1.00E-01-1.00E-01 0.0000 0.0000 0.5000 1 1.50885E+01 kpt; spin; max resid(k); each band: 3.97E+00 5.04E-02 4.70E+00 1.93E-01 1.28E+01 1.51E+01 3.97E-01 3.80E+00 -1.00E-01-1.00E-01 0.2500 0.0000 0.5000 1 5.65094E+00 kpt; spin; max resid(k); each band: 3.30E+00 1.63E-01 4.13E+00 1.76E+00 4.21E+00 6.30E-01 5.65E+00 1.41E+00 -1.00E-01-1.00E-01 0.5000 0.0000 0.5000 1 5.42690E+00 kpt; spin; max resid(k); each band: 1.99E+00 2.48E-01 2.49E+00 1.19E+00 5.43E+00 2.05E+00 1.23E+00 1.74E+00 -1.00E-01-1.00E-01 -0.2500 0.0000 0.5000 1 5.65045E+00 kpt; spin; max resid(k); each band: 3.30E+00 1.63E-01 4.13E+00 1.76E+00 4.21E+00 6.30E-01 5.65E+00 1.41E+00 -1.00E-01-1.00E-01 0.0000 0.2500 0.5000 1 1.02780E+01 kpt; spin; max resid(k); each band: 3.82E+00 7.22E-02 2.55E+00 3.21E-01 1.03E+01 2.53E-01 6.60E+00 4.18E+00 -1.00E-01-1.00E-01 0.2500 0.2500 0.5000 1 8.79456E+00 kpt; spin; max resid(k); each band: 3.02E+00 2.20E-01 4.30E+00 4.42E-01 1.41E+00 1.74E+00 8.79E+00 1.98E+00 -1.00E-01-1.00E-01 0.5000 0.2500 0.5000 1 3.27288E+00 kpt; spin; max resid(k); each band: 1.98E+00 5.16E-01 3.27E+00 8.58E-01 2.55E+00 1.22E+00 2.54E+00 3.08E+00 -1.00E-01-1.00E-01 -0.2500 0.2500 0.5000 1 5.25379E+00 kpt; spin; max resid(k); each band: 3.31E+00 1.62E-01 4.13E+00 1.79E+00 3.57E+00 6.32E-01 5.25E+00 1.48E+00 -1.00E-01-1.00E-01 0.0000 0.5000 0.5000 1 7.63833E+00 kpt; spin; max resid(k); each band: 3.48E-01 9.68E-02 7.64E+00 1.94E-01 7.59E+00 3.49E-01 3.14E+00 4.57E+00 -1.00E-01-1.00E-01 0.2500 0.5000 0.5000 1 9.05639E+00 kpt; spin; max resid(k); each band: 3.08E+00 2.18E-01 4.32E+00 4.49E-01 1.35E+00 1.82E+00 9.06E+00 2.04E+00 -1.00E-01-1.00E-01 0.5000 0.5000 0.5000 1 4.12295E+00 kpt; spin; max resid(k); each band: 1.88E+00 2.29E-01 2.53E+00 1.08E+00 4.12E+00 1.80E+00 1.20E+00 1.52E+00 -1.00E-01-1.00E-01 -0.2500 0.5000 0.5000 1 9.05557E+00 kpt; spin; max resid(k); each band: 3.08E+00 2.18E-01 4.32E+00 4.49E-01 1.35E+00 1.82E+00 9.06E+00 2.04E+00 -1.00E-01-1.00E-01 0.0000 -0.2500 0.5000 1 1.02780E+01 kpt; spin; max resid(k); each band: 3.82E+00 7.22E-02 2.55E+00 3.21E-01 1.03E+01 2.53E-01 6.60E+00 4.18E+00 -1.00E-01-1.00E-01 0.2500 -0.2500 0.5000 1 5.25457E+00 kpt; spin; max resid(k); each band: 3.31E+00 1.62E-01 4.13E+00 1.79E+00 3.57E+00 6.32E-01 5.25E+00 1.48E+00 -1.00E-01-1.00E-01 0.5000 -0.2500 0.5000 1 3.27288E+00 kpt; spin; max resid(k); each band: 1.98E+00 5.16E-01 3.27E+00 8.58E-01 2.55E+00 1.22E+00 2.54E+00 3.08E+00 -1.00E-01-1.00E-01 -0.2500 -0.2500 0.5000 1 8.79374E+00 kpt; spin; max resid(k); each band: 3.02E+00 2.20E-01 4.30E+00 4.42E-01 1.41E+00 1.74E+00 8.79E+00 1.98E+00 -1.00E-01-1.00E-01 0.0000 0.0000 -0.2500 1 8.60757E+00 kpt; spin; max resid(k); each band: 2.01E+00 1.93E+00 2.26E+00 2.59E+00 6.11E+00 7.82E+00 6.51E+00 8.61E+00 -1.00E-01-1.00E-01 0.2500 0.0000 -0.2500 1 4.24767E+00 kpt; spin; max resid(k); each band: 1.73E+00 1.68E+00 2.32E+00 2.40E+00 4.00E+00 4.25E+00 3.28E+00 3.65E+00 -1.00E-01-1.00E-01 outwf : prtvol=0 or 1, do not print more k-points. Thirteen components of 2nd-order total energy (hartree) are 1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions kin0= 1.00449635E+01 eigvalue= 1.05319486E+00 local= 9.04586359E-01 4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs loc psp = -5.31660243E+01 Hartree= 1.51806498E+01 xc= -2.42545593E+00 note that "loc psp" includes a xc core correction that could be resolved 7,8,9: eventually, occupation + non-local contributions edocc= 3.47963867E+00 enl0= 4.97679017E-01 enl1= -7.12314576E+00 1-9 gives the relaxation energy (to be shifted if some occ is /=2.0) erelax= -3.15539137E+01 10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald fr.local= 1.24380042E+01 fr.nonlo= 2.61816128E+00 Ewald= 2.77402616E+01 13,14 Frozen wf xc core corrections (1) and (2) frxc 1 = -2.08392691E+00 frxc 2 = 9.07253989E-01 Resulting in : 2DEtotal= 0.1006584044E+02 Ha. Also 2DEtotal= 0.273905448153E+03 eV (2DErelax= -3.1553913745E+01 Ha. 2DEnonrelax= 4.1619754187E+01 Ha) ( non-var. 2DEtotal : 1.1475169177E+01 Ha) -------------------------------------------------------------------------------- Perturbation wavevector (in red.coord.) 0.500000 0.000000 0.000000 Perturbation : displacement of atom 2 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. -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t90o_DS7_WFK - newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86 - newkpt: read input wf with ikpt,npw= 4 88, make ikpt,npw= 4 88 - newkpt: read input wf with ikpt,npw= 5 88, make ikpt,npw= 5 88 - newkpt: read input wf with ikpt,npw= 6 89, make ikpt,npw= 6 89 - newkpt: read input wf with ikpt,npw= 7 89, make ikpt,npw= 7 89 - newkpt: read input wf with ikpt,npw= 8 88, make ikpt,npw= 8 88 - newkpt: read input wf with ikpt,npw= 9 43, make ikpt,npw= 9 86 - newkpt: read input wf with ikpt,npw= 10 89, make ikpt,npw= 10 89 - newkpt: read input wf with ikpt,npw= 11 43, make ikpt,npw= 11 86 - newkpt: read input wf with ikpt,npw= 12 89, make ikpt,npw= 12 89 - newkpt: read input wf with ikpt,npw= 13 88, make ikpt,npw= 13 88 - newkpt: read input wf with ikpt,npw= 14 88, make ikpt,npw= 14 88 - newkpt: read input wf with ikpt,npw= 15 89, make ikpt,npw= 15 89 - newkpt: read input wf with ikpt,npw= 16 89, make ikpt,npw= 16 89 - newkpt: read input wf with ikpt,npw= 17 98, make ikpt,npw= 17 98 - newkpt: read input wf with ikpt,npw= 18 95, make ikpt,npw= 18 95 - newkpt: read input wf with ikpt,npw= 19 82, make ikpt,npw= 19 82 - newkpt: read input wf with ikpt,npw= 20 95, make ikpt,npw= 20 95 - newkpt: read input wf with ikpt,npw= 21 95, make ikpt,npw= 21 95 - newkpt: read input wf with ikpt,npw= 22 91, make ikpt,npw= 22 91 - newkpt: read input wf with ikpt,npw= 23 91, make ikpt,npw= 23 91 - newkpt: read input wf with ikpt,npw= 24 95, make ikpt,npw= 24 95 - newkpt: read input wf with ikpt,npw= 25 82, make ikpt,npw= 25 82 - newkpt: read input wf with ikpt,npw= 26 91, make ikpt,npw= 26 91 - newkpt: read input wf with ikpt,npw= 27 82, make ikpt,npw= 27 82 - newkpt: read input wf with ikpt,npw= 28 91, make ikpt,npw= 28 91 - newkpt: read input wf with ikpt,npw= 29 95, make ikpt,npw= 29 95 - newkpt: read input wf with ikpt,npw= 30 95, make ikpt,npw= 30 95 - newkpt: read input wf with ikpt,npw= 31 91, make ikpt,npw= 31 91 - newkpt: read input wf with ikpt,npw= 32 91, make ikpt,npw= 32 91 - newkpt: read input wf with ikpt,npw= 33 52, make ikpt,npw= 33 104 - newkpt: read input wf with ikpt,npw= 34 94, make ikpt,npw= 34 94 - newkpt: read input wf with ikpt,npw= 35 42, make ikpt,npw= 35 84 - newkpt: read input wf with ikpt,npw= 36 94, make ikpt,npw= 36 94 - newkpt: read input wf with ikpt,npw= 37 94, make ikpt,npw= 37 94 - newkpt: read input wf with ikpt,npw= 38 90, make ikpt,npw= 38 90 - newkpt: read input wf with ikpt,npw= 39 90, make ikpt,npw= 39 90 - newkpt: read input wf with ikpt,npw= 40 94, make ikpt,npw= 40 94 - newkpt: read input wf with ikpt,npw= 41 42, make ikpt,npw= 41 84 - newkpt: read input wf with ikpt,npw= 42 90, make ikpt,npw= 42 90 - newkpt: read input wf with ikpt,npw= 43 42, make ikpt,npw= 43 84 - newkpt: read input wf with ikpt,npw= 44 90, make ikpt,npw= 44 90 - newkpt: read input wf with ikpt,npw= 45 94, make ikpt,npw= 45 94 - newkpt: read input wf with ikpt,npw= 46 94, make ikpt,npw= 46 94 - newkpt: read input wf with ikpt,npw= 47 90, make ikpt,npw= 47 90 - newkpt: read input wf with ikpt,npw= 48 90, make ikpt,npw= 48 90 - newkpt: read input wf with ikpt,npw= 49 98, make ikpt,npw= 49 98 - newkpt: read input wf with ikpt,npw= 50 95, make ikpt,npw= 50 95 - newkpt : prtvol=0 or 1, do not print more k-points. -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t90o_DS7_WFK - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 1 86 - newkpt: read input wf with ikpt,npw= 4 88, make ikpt,npw= 2 88 - newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 3 97 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 4 88 - newkpt: read input wf with ikpt,npw= 7 89, make ikpt,npw= 5 89 - newkpt: read input wf with ikpt,npw= 8 88, make ikpt,npw= 6 88 - newkpt: read input wf with ikpt,npw= 5 88, make ikpt,npw= 7 88 - newkpt: read input wf with ikpt,npw= 6 89, make ikpt,npw= 8 89 - newkpt: read input wf with ikpt,npw= 11 43, make ikpt,npw= 9 86 - newkpt: read input wf with ikpt,npw= 12 89, make ikpt,npw= 10 89 - newkpt: read input wf with ikpt,npw= 9 43, make ikpt,npw= 11 86 - newkpt: read input wf with ikpt,npw= 10 89, make ikpt,npw= 12 89 - newkpt: read input wf with ikpt,npw= 15 89, make ikpt,npw= 13 89 - newkpt: read input wf with ikpt,npw= 16 89, make ikpt,npw= 14 89 - newkpt: read input wf with ikpt,npw= 13 88, make ikpt,npw= 15 88 - newkpt: read input wf with ikpt,npw= 14 88, make ikpt,npw= 16 88 - newkpt: read input wf with ikpt,npw= 19 82, make ikpt,npw= 17 82 - newkpt: read input wf with ikpt,npw= 20 95, make ikpt,npw= 18 95 - newkpt: read input wf with ikpt,npw= 17 98, make ikpt,npw= 19 98 - newkpt: read input wf with ikpt,npw= 18 95, make ikpt,npw= 20 95 - newkpt: read input wf with ikpt,npw= 23 91, make ikpt,npw= 21 91 - newkpt: read input wf with ikpt,npw= 24 95, make ikpt,npw= 22 95 - newkpt: read input wf with ikpt,npw= 21 95, make ikpt,npw= 23 95 - newkpt: read input wf with ikpt,npw= 22 91, make ikpt,npw= 24 91 - newkpt: read input wf with ikpt,npw= 27 82, make ikpt,npw= 25 82 - newkpt: read input wf with ikpt,npw= 28 91, make ikpt,npw= 26 91 - newkpt: read input wf with ikpt,npw= 25 82, make ikpt,npw= 27 82 - newkpt: read input wf with ikpt,npw= 26 91, make ikpt,npw= 28 91 - newkpt: read input wf with ikpt,npw= 31 91, make ikpt,npw= 29 91 - newkpt: read input wf with ikpt,npw= 32 91, make ikpt,npw= 30 91 - newkpt: read input wf with ikpt,npw= 29 95, make ikpt,npw= 31 95 - newkpt: read input wf with ikpt,npw= 30 95, make ikpt,npw= 32 95 - newkpt: read input wf with ikpt,npw= 35 42, make ikpt,npw= 33 84 - newkpt: read input wf with ikpt,npw= 36 94, make ikpt,npw= 34 94 - newkpt: read input wf with ikpt,npw= 33 52, make ikpt,npw= 35 104 - newkpt: read input wf with ikpt,npw= 34 94, make ikpt,npw= 36 94 - newkpt: read input wf with ikpt,npw= 39 90, make ikpt,npw= 37 90 - newkpt: read input wf with ikpt,npw= 40 94, make ikpt,npw= 38 94 - newkpt: read input wf with ikpt,npw= 37 94, make ikpt,npw= 39 94 - newkpt: read input wf with ikpt,npw= 38 90, make ikpt,npw= 40 90 - newkpt: read input wf with ikpt,npw= 43 42, make ikpt,npw= 41 84 - newkpt: read input wf with ikpt,npw= 44 90, make ikpt,npw= 42 90 - newkpt: read input wf with ikpt,npw= 41 42, make ikpt,npw= 43 84 - newkpt: read input wf with ikpt,npw= 42 90, make ikpt,npw= 44 90 - newkpt: read input wf with ikpt,npw= 47 90, make ikpt,npw= 45 90 - newkpt: read input wf with ikpt,npw= 48 90, make ikpt,npw= 46 90 - newkpt: read input wf with ikpt,npw= 45 94, make ikpt,npw= 47 94 - newkpt: read input wf with ikpt,npw= 46 94, make ikpt,npw= 48 94 - newkpt: read input wf with ikpt,npw= 51 82, make ikpt,npw= 49 82 - newkpt: read input wf with ikpt,npw= 52 95, make ikpt,npw= 50 95 - newkpt : prtvol=0 or 1, do not print more k-points. dfpt_looppert : total number of electrons, from k and k+q fully or partially occupied states are 8.000000E+00 and 8.000000E+00. Initialisation of the first-order wave-functions : ireadwf= 0 P newkpt: treating 10 bands with npw= 86 for ikpt= 1 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 2 by node 0 P newkpt: treating 10 bands with npw= 97 for ikpt= 3 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 4 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 5 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 6 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 7 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 8 by node 0 P newkpt: treating 10 bands with npw= 86 for ikpt= 9 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 10 by node 0 P newkpt: treating 10 bands with npw= 86 for ikpt= 11 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 12 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 13 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 14 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 15 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 16 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 17 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 18 by node 0 P newkpt: treating 10 bands with npw= 98 for ikpt= 19 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 20 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 21 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 22 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 23 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 24 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 25 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 26 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 27 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 28 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 29 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 30 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 31 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 32 by node 0 P newkpt: treating 10 bands with npw= 84 for ikpt= 33 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 34 by node 0 P newkpt: treating 10 bands with npw= 104 for ikpt= 35 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 36 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 37 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 38 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 39 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 40 by node 0 P newkpt: treating 10 bands with npw= 84 for ikpt= 41 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 42 by node 0 P newkpt: treating 10 bands with npw= 84 for ikpt= 43 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 44 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 45 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 46 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 47 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 48 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 49 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 50 by node 0 newkpt: prtvol=0 or 1, do not print more k-points. scprqt: WARNING - nstep= 1 was not enough non-SCF iterations to converge; maximum residual= 1.611E+01 exceeds tolwfr= 1.000E-14 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 2.1403E+00; max= 1.6110E+01 0.0000 0.0000 0.0000 1 8.85994E+00 kpt; spin; max resid(k); each band: 1.79E+00 9.32E-02 3.86E+00 7.28E+00 8.26E+00 2.51E+00 8.02E+00 8.86E+00 -1.00E-01-1.00E-01 0.2500 0.0000 0.0000 1 8.83200E+00 kpt; spin; max resid(k); each band: 1.76E+00 1.56E-01 3.33E+00 4.40E+00 5.78E+00 5.17E-01 3.85E+00 8.83E+00 -1.00E-01-1.00E-01 0.5000 0.0000 0.0000 1 1.03729E+01 kpt; spin; max resid(k); each band: 2.63E+00 6.89E-01 4.67E-01 2.37E-01 8.75E+00 3.92E+00 2.21E+00 1.04E+01 -1.00E-01-1.00E-01 -0.2500 0.0000 0.0000 1 8.83200E+00 kpt; spin; max resid(k); each band: 1.76E+00 1.56E-01 3.33E+00 4.40E+00 5.78E+00 5.17E-01 3.85E+00 8.83E+00 -1.00E-01-1.00E-01 0.0000 0.2500 0.0000 1 4.63087E+00 kpt; spin; max resid(k); each band: 1.58E+00 4.87E-01 2.84E+00 2.27E+00 4.63E+00 3.74E+00 2.51E+00 3.06E+00 -1.00E-01-1.00E-01 0.2500 0.2500 0.0000 1 4.84802E+00 kpt; spin; max resid(k); each band: 1.52E+00 1.15E+00 1.87E+00 6.34E-01 3.78E+00 1.68E+00 2.76E+00 4.85E+00 -1.00E-01-1.00E-01 0.5000 0.2500 0.0000 1 4.84798E+00 kpt; spin; max resid(k); each band: 1.52E+00 1.15E+00 1.87E+00 6.34E-01 3.78E+00 1.68E+00 2.76E+00 4.85E+00 -1.00E-01-1.00E-01 -0.2500 0.2500 0.0000 1 4.63070E+00 kpt; spin; max resid(k); each band: 1.58E+00 4.87E-01 2.84E+00 2.27E+00 4.63E+00 3.74E+00 2.51E+00 3.06E+00 -1.00E-01-1.00E-01 0.0000 0.5000 0.0000 1 2.89270E+00 kpt; spin; max resid(k); each band: 1.30E+00 9.98E-01 2.49E+00 1.03E+00 2.32E+00 1.72E+00 5.97E-01 2.89E+00 -1.00E-01-1.00E-01 0.2500 0.5000 0.0000 1 3.47473E+00 kpt; spin; max resid(k); each band: 1.12E+00 1.35E+00 1.63E+00 1.86E+00 2.09E+00 2.68E+00 1.04E+00 3.47E+00 -1.00E-01-1.00E-01 0.5000 0.5000 0.0000 1 2.89270E+00 kpt; spin; max resid(k); each band: 1.30E+00 9.98E-01 2.49E+00 1.03E+00 2.32E+00 1.72E+00 5.97E-01 2.89E+00 -1.00E-01-1.00E-01 -0.2500 0.5000 0.0000 1 3.47462E+00 kpt; spin; max resid(k); each band: 1.12E+00 1.35E+00 1.63E+00 1.86E+00 2.09E+00 2.68E+00 1.04E+00 3.47E+00 -1.00E-01-1.00E-01 0.0000 -0.2500 0.0000 1 4.63070E+00 kpt; spin; max resid(k); each band: 1.58E+00 4.87E-01 2.84E+00 2.27E+00 4.63E+00 3.74E+00 2.51E+00 3.06E+00 -1.00E-01-1.00E-01 0.2500 -0.2500 0.0000 1 4.63071E+00 kpt; spin; max resid(k); each band: 1.58E+00 4.87E-01 2.84E+00 2.27E+00 4.63E+00 3.74E+00 2.51E+00 3.06E+00 -1.00E-01-1.00E-01 0.5000 -0.2500 0.0000 1 4.84798E+00 kpt; spin; max resid(k); each band: 1.52E+00 1.15E+00 1.87E+00 6.34E-01 3.78E+00 1.68E+00 2.76E+00 4.85E+00 -1.00E-01-1.00E-01 -0.2500 -0.2500 0.0000 1 4.84798E+00 kpt; spin; max resid(k); each band: 1.52E+00 1.15E+00 1.87E+00 6.34E-01 3.78E+00 1.68E+00 2.76E+00 4.85E+00 -1.00E-01-1.00E-01 0.0000 0.0000 0.2500 1 8.37632E+00 kpt; spin; max resid(k); each band: 1.78E+00 1.75E+00 2.18E+00 2.94E+00 7.28E+00 7.61E+00 8.02E+00 8.38E+00 -1.00E-01-1.00E-01 0.2500 0.0000 0.2500 1 7.93480E+00 kpt; spin; max resid(k); each band: 1.77E+00 1.67E+00 1.28E+00 5.77E+00 3.06E+00 5.04E+00 4.63E+00 7.93E+00 -1.00E-01-1.00E-01 0.5000 0.0000 0.2500 1 6.61736E+00 kpt; spin; max resid(k); each band: 6.46E-01 2.52E+00 1.29E+00 3.50E+00 5.46E+00 3.99E+00 2.58E+00 6.62E+00 -1.00E-01-1.00E-01 -0.2500 0.0000 0.2500 1 7.93476E+00 kpt; spin; max resid(k); each band: 1.77E+00 1.67E+00 1.28E+00 5.77E+00 3.06E+00 5.04E+00 4.63E+00 7.93E+00 -1.00E-01-1.00E-01 0.0000 0.2500 0.2500 1 3.84559E+00 kpt; spin; max resid(k); each band: 1.57E+00 1.50E+00 2.08E+00 2.33E+00 3.85E+00 3.84E+00 2.63E+00 3.28E+00 -1.00E-01-1.00E-01 0.2500 0.2500 0.2500 1 5.14846E+00 kpt; spin; max resid(k); each band: 1.52E+00 1.27E+00 2.00E+00 1.53E+00 1.95E+00 1.79E+00 4.49E+00 5.15E+00 -1.00E-01-1.00E-01 0.5000 0.2500 0.2500 1 5.14841E+00 kpt; spin; max resid(k); each band: 1.52E+00 1.27E+00 2.00E+00 1.53E+00 1.95E+00 1.79E+00 4.49E+00 5.15E+00 -1.00E-01-1.00E-01 -0.2500 0.2500 0.2500 1 3.84553E+00 kpt; spin; max resid(k); each band: 1.57E+00 1.50E+00 2.08E+00 2.33E+00 3.85E+00 3.84E+00 2.63E+00 3.28E+00 -1.00E-01-1.00E-01 0.0000 0.5000 0.2500 1 2.46808E+00 kpt; spin; max resid(k); each band: 1.04E+00 1.27E+00 1.65E+00 1.45E+00 2.12E+00 2.47E+00 7.22E-01 1.94E+00 -1.00E-01-1.00E-01 0.2500 0.5000 0.2500 1 3.11399E+00 kpt; spin; max resid(k); each band: 1.13E+00 1.23E+00 1.65E+00 2.02E+00 1.17E+00 2.30E+00 2.46E+00 3.11E+00 -1.00E-01-1.00E-01 0.5000 0.5000 0.2500 1 2.46808E+00 kpt; spin; max resid(k); each band: 1.04E+00 1.27E+00 1.65E+00 1.45E+00 2.12E+00 2.47E+00 7.22E-01 1.94E+00 -1.00E-01-1.00E-01 -0.2500 0.5000 0.2500 1 3.11390E+00 kpt; spin; max resid(k); each band: 1.13E+00 1.23E+00 1.65E+00 2.02E+00 1.17E+00 2.30E+00 2.46E+00 3.11E+00 -1.00E-01-1.00E-01 0.0000 -0.2500 0.2500 1 3.84553E+00 kpt; spin; max resid(k); each band: 1.57E+00 1.50E+00 2.08E+00 2.33E+00 3.85E+00 3.84E+00 2.63E+00 3.28E+00 -1.00E-01-1.00E-01 0.2500 -0.2500 0.2500 1 3.84556E+00 kpt; spin; max resid(k); each band: 1.57E+00 1.50E+00 2.08E+00 2.33E+00 3.85E+00 3.84E+00 2.63E+00 3.28E+00 -1.00E-01-1.00E-01 0.5000 -0.2500 0.2500 1 5.14841E+00 kpt; spin; max resid(k); each band: 1.52E+00 1.27E+00 2.00E+00 1.53E+00 1.95E+00 1.79E+00 4.49E+00 5.15E+00 -1.00E-01-1.00E-01 -0.2500 -0.2500 0.2500 1 5.14841E+00 kpt; spin; max resid(k); each band: 1.52E+00 1.27E+00 2.00E+00 1.53E+00 1.95E+00 1.79E+00 4.49E+00 5.15E+00 -1.00E-01-1.00E-01 0.0000 0.0000 0.5000 1 1.61100E+01 kpt; spin; max resid(k); each band: 3.56E+00 3.80E-02 5.16E+00 1.01E-01 1.43E+01 1.61E+01 2.95E+00 1.22E+00 -1.00E-01-1.00E-01 0.2500 0.0000 0.5000 1 1.26566E+01 kpt; spin; max resid(k); each band: 3.44E+00 5.75E-02 2.67E+00 3.11E-01 1.27E+01 1.63E-01 7.14E+00 4.03E+00 -1.00E-01-1.00E-01 0.5000 0.0000 0.5000 1 1.22583E+01 kpt; spin; max resid(k); each band: 2.87E-01 7.31E-02 7.36E+00 2.44E-01 1.23E+01 4.23E-01 3.30E+00 4.97E+00 -1.00E-01-1.00E-01 -0.2500 0.0000 0.5000 1 1.26566E+01 kpt; spin; max resid(k); each band: 3.44E+00 5.75E-02 2.67E+00 3.11E-01 1.27E+01 1.63E-01 7.14E+00 4.03E+00 -1.00E-01-1.00E-01 0.0000 0.2500 0.5000 1 4.72566E+00 kpt; spin; max resid(k); each band: 2.97E+00 1.54E-01 3.81E+00 1.71E+00 3.34E+00 6.03E-01 4.73E+00 1.39E+00 -1.00E-01-1.00E-01 0.2500 0.2500 0.5000 1 7.87502E+00 kpt; spin; max resid(k); each band: 2.69E+00 2.06E-01 3.88E+00 4.04E-01 1.39E+00 1.67E+00 7.88E+00 1.91E+00 -1.00E-01-1.00E-01 0.5000 0.2500 0.5000 1 7.87483E+00 kpt; spin; max resid(k); each band: 2.69E+00 2.06E-01 3.88E+00 4.04E-01 1.39E+00 1.67E+00 7.87E+00 1.91E+00 -1.00E-01-1.00E-01 -0.2500 0.2500 0.5000 1 4.72566E+00 kpt; spin; max resid(k); each band: 2.97E+00 1.54E-01 3.81E+00 1.71E+00 3.34E+00 6.03E-01 4.73E+00 1.39E+00 -1.00E-01-1.00E-01 0.0000 0.5000 0.5000 1 3.83445E+00 kpt; spin; max resid(k); each band: 1.62E+00 2.25E-01 2.48E+00 1.05E+00 3.83E+00 1.75E+00 9.12E-01 1.48E+00 -1.00E-01-1.00E-01 0.2500 0.5000 0.5000 1 3.10103E+00 kpt; spin; max resid(k); each band: 1.89E+00 5.13E-01 3.10E+00 8.59E-01 2.32E+00 1.24E+00 2.49E+00 3.06E+00 -1.00E-01-1.00E-01 0.5000 0.5000 0.5000 1 3.83445E+00 kpt; spin; max resid(k); each band: 1.62E+00 2.25E-01 2.48E+00 1.05E+00 3.83E+00 1.75E+00 9.12E-01 1.48E+00 -1.00E-01-1.00E-01 -0.2500 0.5000 0.5000 1 3.10094E+00 kpt; spin; max resid(k); each band: 1.89E+00 5.13E-01 3.10E+00 8.59E-01 2.32E+00 1.24E+00 2.49E+00 3.06E+00 -1.00E-01-1.00E-01 0.0000 -0.2500 0.5000 1 4.72566E+00 kpt; spin; max resid(k); each band: 2.97E+00 1.54E-01 3.81E+00 1.71E+00 3.34E+00 6.03E-01 4.73E+00 1.39E+00 -1.00E-01-1.00E-01 0.2500 -0.2500 0.5000 1 4.72571E+00 kpt; spin; max resid(k); each band: 2.97E+00 1.54E-01 3.82E+00 1.71E+00 3.34E+00 6.03E-01 4.73E+00 1.39E+00 -1.00E-01-1.00E-01 0.5000 -0.2500 0.5000 1 7.87483E+00 kpt; spin; max resid(k); each band: 2.69E+00 2.06E-01 3.88E+00 4.04E-01 1.39E+00 1.67E+00 7.87E+00 1.91E+00 -1.00E-01-1.00E-01 -0.2500 -0.2500 0.5000 1 7.87483E+00 kpt; spin; max resid(k); each band: 2.69E+00 2.06E-01 3.88E+00 4.04E-01 1.39E+00 1.67E+00 7.87E+00 1.91E+00 -1.00E-01-1.00E-01 0.0000 0.0000 -0.2500 1 8.37633E+00 kpt; spin; max resid(k); each band: 1.78E+00 1.75E+00 2.18E+00 2.94E+00 7.28E+00 7.61E+00 8.02E+00 8.38E+00 -1.00E-01-1.00E-01 0.2500 0.0000 -0.2500 1 7.93480E+00 kpt; spin; max resid(k); each band: 1.77E+00 1.67E+00 1.28E+00 5.77E+00 3.06E+00 5.04E+00 4.63E+00 7.93E+00 -1.00E-01-1.00E-01 outwf : prtvol=0 or 1, do not print more k-points. Thirteen components of 2nd-order total energy (hartree) are 1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions kin0= 8.63192448E+00 eigvalue= 9.28532079E-01 local= 8.85160646E-01 4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs loc psp = -2.28276333E+01 Hartree= 1.63001519E+00 xc= -8.88824604E-01 note that "loc psp" includes a xc core correction that could be resolved 7,8,9: eventually, occupation + non-local contributions edocc= 1.70620769E+00 enl0= 4.40153615E-01 enl1= -5.82138962E+00 1-9 gives the relaxation energy (to be shifted if some occ is /=2.0) erelax= -1.53158538E+01 10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald fr.local= 1.24380042E+01 fr.nonlo= 2.61816128E+00 Ewald= 5.46030299E+00 13,14 Frozen wf xc core corrections (1) and (2) frxc 1 = -2.01062852E+00 frxc 2 = 9.07253989E-01 Resulting in : 2DEtotal= 0.4097240098E+01 Ha. Also 2DEtotal= 0.111491573073E+03 eV (2DErelax= -1.5315853827E+01 Ha. 2DEnonrelax= 1.9413093925E+01 Ha) ( non-var. 2DEtotal : 5.0885824595E+00 Ha) -------------------------------------------------------------------------------- Perturbation wavevector (in red.coord.) 0.500000 0.000000 0.000000 Perturbation : displacement of atom 2 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. -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t90o_DS7_WFK - newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86 - newkpt: read input wf with ikpt,npw= 4 88, make ikpt,npw= 4 88 - newkpt: read input wf with ikpt,npw= 5 88, make ikpt,npw= 5 88 - newkpt: read input wf with ikpt,npw= 6 89, make ikpt,npw= 6 89 - newkpt: read input wf with ikpt,npw= 7 89, make ikpt,npw= 7 89 - newkpt: read input wf with ikpt,npw= 8 88, make ikpt,npw= 8 88 - newkpt: read input wf with ikpt,npw= 9 43, make ikpt,npw= 9 86 - newkpt: read input wf with ikpt,npw= 10 89, make ikpt,npw= 10 89 - newkpt: read input wf with ikpt,npw= 11 43, make ikpt,npw= 11 86 - newkpt: read input wf with ikpt,npw= 12 89, make ikpt,npw= 12 89 - newkpt: read input wf with ikpt,npw= 13 88, make ikpt,npw= 13 88 - newkpt: read input wf with ikpt,npw= 14 88, make ikpt,npw= 14 88 - newkpt: read input wf with ikpt,npw= 15 89, make ikpt,npw= 15 89 - newkpt: read input wf with ikpt,npw= 16 89, make ikpt,npw= 16 89 - newkpt: read input wf with ikpt,npw= 17 98, make ikpt,npw= 17 98 - newkpt: read input wf with ikpt,npw= 18 95, make ikpt,npw= 18 95 - newkpt: read input wf with ikpt,npw= 19 82, make ikpt,npw= 19 82 - newkpt: read input wf with ikpt,npw= 20 95, make ikpt,npw= 20 95 - newkpt: read input wf with ikpt,npw= 21 95, make ikpt,npw= 21 95 - newkpt: read input wf with ikpt,npw= 22 91, make ikpt,npw= 22 91 - newkpt: read input wf with ikpt,npw= 23 91, make ikpt,npw= 23 91 - newkpt: read input wf with ikpt,npw= 24 95, make ikpt,npw= 24 95 - newkpt: read input wf with ikpt,npw= 25 82, make ikpt,npw= 25 82 - newkpt: read input wf with ikpt,npw= 26 91, make ikpt,npw= 26 91 - newkpt: read input wf with ikpt,npw= 27 82, make ikpt,npw= 27 82 - newkpt: read input wf with ikpt,npw= 28 91, make ikpt,npw= 28 91 - newkpt: read input wf with ikpt,npw= 29 95, make ikpt,npw= 29 95 - newkpt: read input wf with ikpt,npw= 30 95, make ikpt,npw= 30 95 - newkpt: read input wf with ikpt,npw= 31 91, make ikpt,npw= 31 91 - newkpt: read input wf with ikpt,npw= 32 91, make ikpt,npw= 32 91 - newkpt: read input wf with ikpt,npw= 33 52, make ikpt,npw= 33 104 - newkpt: read input wf with ikpt,npw= 34 94, make ikpt,npw= 34 94 - newkpt: read input wf with ikpt,npw= 35 42, make ikpt,npw= 35 84 - newkpt: read input wf with ikpt,npw= 36 94, make ikpt,npw= 36 94 - newkpt: read input wf with ikpt,npw= 37 94, make ikpt,npw= 37 94 - newkpt: read input wf with ikpt,npw= 38 90, make ikpt,npw= 38 90 - newkpt: read input wf with ikpt,npw= 39 90, make ikpt,npw= 39 90 - newkpt: read input wf with ikpt,npw= 40 94, make ikpt,npw= 40 94 - newkpt: read input wf with ikpt,npw= 41 42, make ikpt,npw= 41 84 - newkpt: read input wf with ikpt,npw= 42 90, make ikpt,npw= 42 90 - newkpt: read input wf with ikpt,npw= 43 42, make ikpt,npw= 43 84 - newkpt: read input wf with ikpt,npw= 44 90, make ikpt,npw= 44 90 - newkpt: read input wf with ikpt,npw= 45 94, make ikpt,npw= 45 94 - newkpt: read input wf with ikpt,npw= 46 94, make ikpt,npw= 46 94 - newkpt: read input wf with ikpt,npw= 47 90, make ikpt,npw= 47 90 - newkpt: read input wf with ikpt,npw= 48 90, make ikpt,npw= 48 90 - newkpt: read input wf with ikpt,npw= 49 98, make ikpt,npw= 49 98 - newkpt: read input wf with ikpt,npw= 50 95, make ikpt,npw= 50 95 - newkpt : prtvol=0 or 1, do not print more k-points. -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t90o_DS7_WFK - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 1 86 - newkpt: read input wf with ikpt,npw= 4 88, make ikpt,npw= 2 88 - newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 3 97 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 4 88 - newkpt: read input wf with ikpt,npw= 7 89, make ikpt,npw= 5 89 - newkpt: read input wf with ikpt,npw= 8 88, make ikpt,npw= 6 88 - newkpt: read input wf with ikpt,npw= 5 88, make ikpt,npw= 7 88 - newkpt: read input wf with ikpt,npw= 6 89, make ikpt,npw= 8 89 - newkpt: read input wf with ikpt,npw= 11 43, make ikpt,npw= 9 86 - newkpt: read input wf with ikpt,npw= 12 89, make ikpt,npw= 10 89 - newkpt: read input wf with ikpt,npw= 9 43, make ikpt,npw= 11 86 - newkpt: read input wf with ikpt,npw= 10 89, make ikpt,npw= 12 89 - newkpt: read input wf with ikpt,npw= 15 89, make ikpt,npw= 13 89 - newkpt: read input wf with ikpt,npw= 16 89, make ikpt,npw= 14 89 - newkpt: read input wf with ikpt,npw= 13 88, make ikpt,npw= 15 88 - newkpt: read input wf with ikpt,npw= 14 88, make ikpt,npw= 16 88 - newkpt: read input wf with ikpt,npw= 19 82, make ikpt,npw= 17 82 - newkpt: read input wf with ikpt,npw= 20 95, make ikpt,npw= 18 95 - newkpt: read input wf with ikpt,npw= 17 98, make ikpt,npw= 19 98 - newkpt: read input wf with ikpt,npw= 18 95, make ikpt,npw= 20 95 - newkpt: read input wf with ikpt,npw= 23 91, make ikpt,npw= 21 91 - newkpt: read input wf with ikpt,npw= 24 95, make ikpt,npw= 22 95 - newkpt: read input wf with ikpt,npw= 21 95, make ikpt,npw= 23 95 - newkpt: read input wf with ikpt,npw= 22 91, make ikpt,npw= 24 91 - newkpt: read input wf with ikpt,npw= 27 82, make ikpt,npw= 25 82 - newkpt: read input wf with ikpt,npw= 28 91, make ikpt,npw= 26 91 - newkpt: read input wf with ikpt,npw= 25 82, make ikpt,npw= 27 82 - newkpt: read input wf with ikpt,npw= 26 91, make ikpt,npw= 28 91 - newkpt: read input wf with ikpt,npw= 31 91, make ikpt,npw= 29 91 - newkpt: read input wf with ikpt,npw= 32 91, make ikpt,npw= 30 91 - newkpt: read input wf with ikpt,npw= 29 95, make ikpt,npw= 31 95 - newkpt: read input wf with ikpt,npw= 30 95, make ikpt,npw= 32 95 - newkpt: read input wf with ikpt,npw= 35 42, make ikpt,npw= 33 84 - newkpt: read input wf with ikpt,npw= 36 94, make ikpt,npw= 34 94 - newkpt: read input wf with ikpt,npw= 33 52, make ikpt,npw= 35 104 - newkpt: read input wf with ikpt,npw= 34 94, make ikpt,npw= 36 94 - newkpt: read input wf with ikpt,npw= 39 90, make ikpt,npw= 37 90 - newkpt: read input wf with ikpt,npw= 40 94, make ikpt,npw= 38 94 - newkpt: read input wf with ikpt,npw= 37 94, make ikpt,npw= 39 94 - newkpt: read input wf with ikpt,npw= 38 90, make ikpt,npw= 40 90 - newkpt: read input wf with ikpt,npw= 43 42, make ikpt,npw= 41 84 - newkpt: read input wf with ikpt,npw= 44 90, make ikpt,npw= 42 90 - newkpt: read input wf with ikpt,npw= 41 42, make ikpt,npw= 43 84 - newkpt: read input wf with ikpt,npw= 42 90, make ikpt,npw= 44 90 - newkpt: read input wf with ikpt,npw= 47 90, make ikpt,npw= 45 90 - newkpt: read input wf with ikpt,npw= 48 90, make ikpt,npw= 46 90 - newkpt: read input wf with ikpt,npw= 45 94, make ikpt,npw= 47 94 - newkpt: read input wf with ikpt,npw= 46 94, make ikpt,npw= 48 94 - newkpt: read input wf with ikpt,npw= 51 82, make ikpt,npw= 49 82 - newkpt: read input wf with ikpt,npw= 52 95, make ikpt,npw= 50 95 - newkpt : prtvol=0 or 1, do not print more k-points. dfpt_looppert : total number of electrons, from k and k+q fully or partially occupied states are 8.000000E+00 and 8.000000E+00. Initialisation of the first-order wave-functions : ireadwf= 0 P newkpt: treating 10 bands with npw= 86 for ikpt= 1 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 2 by node 0 P newkpt: treating 10 bands with npw= 97 for ikpt= 3 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 4 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 5 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 6 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 7 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 8 by node 0 P newkpt: treating 10 bands with npw= 86 for ikpt= 9 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 10 by node 0 P newkpt: treating 10 bands with npw= 86 for ikpt= 11 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 12 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 13 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 14 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 15 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 16 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 17 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 18 by node 0 P newkpt: treating 10 bands with npw= 98 for ikpt= 19 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 20 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 21 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 22 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 23 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 24 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 25 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 26 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 27 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 28 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 29 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 30 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 31 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 32 by node 0 P newkpt: treating 10 bands with npw= 84 for ikpt= 33 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 34 by node 0 P newkpt: treating 10 bands with npw= 104 for ikpt= 35 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 36 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 37 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 38 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 39 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 40 by node 0 P newkpt: treating 10 bands with npw= 84 for ikpt= 41 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 42 by node 0 P newkpt: treating 10 bands with npw= 84 for ikpt= 43 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 44 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 45 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 46 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 47 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 48 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 49 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 50 by node 0 newkpt: prtvol=0 or 1, do not print more k-points. scprqt: WARNING - nstep= 1 was not enough non-SCF iterations to converge; maximum residual= 2.684E+01 exceeds tolwfr= 1.000E-14 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 5.3110E+00; max= 2.6840E+01 0.0000 0.0000 0.0000 1 2.35091E+01 kpt; spin; max resid(k); each band: 4.90E+00 3.48E+00 8.31E-01 2.28E+00 2.11E+00 2.35E+01 2.46E+00 2.39E+00 -1.00E-01-1.00E-01 0.2500 0.0000 0.0000 1 2.24360E+01 kpt; spin; max resid(k); each band: 4.84E+00 4.37E+00 9.43E-01 4.34E+00 6.00E+00 1.25E+01 9.60E-01 2.24E+01 -1.00E-01-1.00E-01 0.5000 0.0000 0.0000 1 2.63493E+01 kpt; spin; max resid(k); each band: 6.82E+00 2.21E+00 8.96E+00 5.84E+00 2.44E+00 1.42E+00 5.98E-01 2.63E+01 -1.00E-01-1.00E-01 -0.2500 0.0000 0.0000 1 2.24360E+01 kpt; spin; max resid(k); each band: 4.84E+00 4.37E+00 9.43E-01 4.34E+00 6.00E+00 1.25E+01 9.60E-01 2.24E+01 -1.00E-01-1.00E-01 0.0000 0.2500 0.0000 1 2.40845E+01 kpt; spin; max resid(k); each band: 4.85E+00 4.30E+00 8.88E-01 4.29E+00 5.81E+00 1.26E+01 1.03E+00 2.41E+01 -1.00E-01-1.00E-01 0.2500 0.2500 0.0000 1 1.05320E+01 kpt; spin; max resid(k); each band: 4.62E+00 4.11E+00 2.69E+00 6.44E+00 3.36E+00 1.01E+01 1.05E+01 3.89E+00 -1.00E-01-1.00E-01 0.5000 0.2500 0.0000 1 1.05320E+01 kpt; spin; max resid(k); each band: 4.62E+00 4.11E+00 2.69E+00 6.44E+00 3.36E+00 1.01E+01 1.05E+01 3.89E+00 -1.00E-01-1.00E-01 -0.2500 0.2500 0.0000 1 2.40845E+01 kpt; spin; max resid(k); each band: 4.85E+00 4.30E+00 8.88E-01 4.29E+00 5.81E+00 1.26E+01 1.03E+00 2.41E+01 -1.00E-01-1.00E-01 0.0000 0.5000 0.0000 1 2.50072E+01 kpt; spin; max resid(k); each band: 6.73E+00 2.14E+00 9.24E+00 6.04E+00 2.22E+00 1.45E+00 5.77E-01 2.50E+01 -1.00E-01-1.00E-01 0.2500 0.5000 0.0000 1 1.05525E+01 kpt; spin; max resid(k); each band: 4.61E+00 4.29E+00 2.79E+00 6.71E+00 3.33E+00 1.05E+01 1.06E+01 3.80E+00 -1.00E-01-1.00E-01 0.5000 0.5000 0.0000 1 2.50072E+01 kpt; spin; max resid(k); each band: 6.73E+00 2.14E+00 9.24E+00 6.04E+00 2.22E+00 1.45E+00 5.77E-01 2.50E+01 -1.00E-01-1.00E-01 -0.2500 0.5000 0.0000 1 1.05525E+01 kpt; spin; max resid(k); each band: 4.61E+00 4.29E+00 2.79E+00 6.71E+00 3.33E+00 1.05E+01 1.06E+01 3.80E+00 -1.00E-01-1.00E-01 0.0000 -0.2500 0.0000 1 2.40845E+01 kpt; spin; max resid(k); each band: 4.85E+00 4.30E+00 8.88E-01 4.29E+00 5.81E+00 1.26E+01 1.03E+00 2.41E+01 -1.00E-01-1.00E-01 0.2500 -0.2500 0.0000 1 2.40845E+01 kpt; spin; max resid(k); each band: 4.85E+00 4.30E+00 8.88E-01 4.29E+00 5.81E+00 1.26E+01 1.03E+00 2.41E+01 -1.00E-01-1.00E-01 0.5000 -0.2500 0.0000 1 1.05320E+01 kpt; spin; max resid(k); each band: 4.62E+00 4.11E+00 2.69E+00 6.44E+00 3.36E+00 1.01E+01 1.05E+01 3.89E+00 -1.00E-01-1.00E-01 -0.2500 -0.2500 0.0000 1 1.05320E+01 kpt; spin; max resid(k); each band: 4.62E+00 4.11E+00 2.69E+00 6.44E+00 3.36E+00 1.01E+01 1.05E+01 3.89E+00 -1.00E-01-1.00E-01 0.0000 0.0000 0.2500 1 2.02553E+01 kpt; spin; max resid(k); each band: 4.59E+00 2.81E+00 3.58E+00 2.03E+01 4.23E+00 4.20E+00 4.25E+00 4.34E+00 -1.00E-01-1.00E-01 0.2500 0.0000 0.2500 1 1.83040E+01 kpt; spin; max resid(k); each band: 4.58E+00 3.12E+00 5.33E+00 3.44E+00 6.17E+00 1.83E+01 2.64E+00 1.57E+01 -1.00E-01-1.00E-01 0.5000 0.0000 0.2500 1 1.51080E+01 kpt; spin; max resid(k); each band: 2.27E+00 6.26E+00 5.55E+00 4.53E+00 8.84E+00 6.11E+00 2.01E+00 1.51E+01 -1.00E-01-1.00E-01 -0.2500 0.0000 0.2500 1 1.83040E+01 kpt; spin; max resid(k); each band: 4.58E+00 3.12E+00 5.33E+00 3.44E+00 6.17E+00 1.83E+01 2.64E+00 1.57E+01 -1.00E-01-1.00E-01 0.0000 0.2500 0.2500 1 1.86443E+01 kpt; spin; max resid(k); each band: 4.57E+00 3.04E+00 5.90E+00 3.38E+00 5.99E+00 1.86E+01 2.27E+00 1.40E+01 -1.00E-01-1.00E-01 0.2500 0.2500 0.2500 1 1.24761E+01 kpt; spin; max resid(k); each band: 4.45E+00 2.80E+00 2.59E+00 8.77E+00 6.62E+00 1.25E+01 7.09E+00 6.87E+00 -1.00E-01-1.00E-01 0.5000 0.2500 0.2500 1 1.24761E+01 kpt; spin; max resid(k); each band: 4.45E+00 2.80E+00 2.59E+00 8.77E+00 6.62E+00 1.25E+01 7.09E+00 6.87E+00 -1.00E-01-1.00E-01 -0.2500 0.2500 0.2500 1 1.86443E+01 kpt; spin; max resid(k); each band: 4.57E+00 3.04E+00 5.90E+00 3.38E+00 5.99E+00 1.86E+01 2.27E+00 1.40E+01 -1.00E-01-1.00E-01 0.0000 0.5000 0.2500 1 1.28899E+01 kpt; spin; max resid(k); each band: 2.23E+00 6.22E+00 5.00E+00 4.22E+00 8.78E+00 6.04E+00 1.99E+00 1.29E+01 -1.00E-01-1.00E-01 0.2500 0.5000 0.2500 1 1.22305E+01 kpt; spin; max resid(k); each band: 4.51E+00 2.68E+00 2.60E+00 8.65E+00 6.68E+00 1.22E+01 7.01E+00 7.03E+00 -1.00E-01-1.00E-01 0.5000 0.5000 0.2500 1 1.28899E+01 kpt; spin; max resid(k); each band: 2.23E+00 6.22E+00 5.00E+00 4.22E+00 8.78E+00 6.04E+00 1.99E+00 1.29E+01 -1.00E-01-1.00E-01 -0.2500 0.5000 0.2500 1 1.22305E+01 kpt; spin; max resid(k); each band: 4.51E+00 2.68E+00 2.60E+00 8.65E+00 6.68E+00 1.22E+01 7.01E+00 7.03E+00 -1.00E-01-1.00E-01 0.0000 -0.2500 0.2500 1 1.86443E+01 kpt; spin; max resid(k); each band: 4.57E+00 3.04E+00 5.90E+00 3.38E+00 5.99E+00 1.86E+01 2.27E+00 1.40E+01 -1.00E-01-1.00E-01 0.2500 -0.2500 0.2500 1 1.86443E+01 kpt; spin; max resid(k); each band: 4.57E+00 3.04E+00 5.90E+00 3.38E+00 5.99E+00 1.86E+01 2.27E+00 1.40E+01 -1.00E-01-1.00E-01 0.5000 -0.2500 0.2500 1 1.24761E+01 kpt; spin; max resid(k); each band: 4.45E+00 2.80E+00 2.59E+00 8.77E+00 6.62E+00 1.25E+01 7.09E+00 6.87E+00 -1.00E-01-1.00E-01 -0.2500 -0.2500 0.2500 1 1.24761E+01 kpt; spin; max resid(k); each band: 4.45E+00 2.80E+00 2.59E+00 8.77E+00 6.62E+00 1.25E+01 7.09E+00 6.87E+00 -1.00E-01-1.00E-01 0.0000 0.0000 0.5000 1 1.83874E+01 kpt; spin; max resid(k); each band: 5.89E+00 1.48E+00 1.84E+01 3.52E+00 3.94E+00 4.12E+00 9.67E+00 9.24E+00 -1.00E-01-1.00E-01 0.2500 0.0000 0.5000 1 1.24828E+01 kpt; spin; max resid(k); each band: 5.93E+00 1.76E+00 9.25E+00 5.53E+00 1.25E+01 3.92E+00 1.88E+00 1.09E+01 -1.00E-01-1.00E-01 0.5000 0.0000 0.5000 1 2.68397E+01 kpt; spin; max resid(k); each band: 4.48E-01 1.99E+00 1.19E+01 4.24E+00 2.68E+01 6.62E+00 7.40E-01 1.32E+01 -1.00E-01-1.00E-01 -0.2500 0.0000 0.5000 1 1.24828E+01 kpt; spin; max resid(k); each band: 5.93E+00 1.76E+00 9.25E+00 5.53E+00 1.25E+01 3.92E+00 1.88E+00 1.09E+01 -1.00E-01-1.00E-01 0.0000 0.2500 0.5000 1 1.20245E+01 kpt; spin; max resid(k); each band: 5.93E+00 1.70E+00 9.09E+00 5.77E+00 1.20E+01 4.17E+00 1.94E+00 1.05E+01 -1.00E-01-1.00E-01 0.2500 0.2500 0.5000 1 2.05443E+01 kpt; spin; max resid(k); each band: 5.01E+00 2.37E+00 1.62E+00 3.14E+00 2.05E+01 6.90E+00 3.78E+00 1.24E+01 -1.00E-01-1.00E-01 0.5000 0.2500 0.5000 1 2.05443E+01 kpt; spin; max resid(k); each band: 5.01E+00 2.37E+00 1.62E+00 3.14E+00 2.05E+01 6.90E+00 3.78E+00 1.24E+01 -1.00E-01-1.00E-01 -0.2500 0.2500 0.5000 1 1.20245E+01 kpt; spin; max resid(k); each band: 5.93E+00 1.70E+00 9.09E+00 5.77E+00 1.20E+01 4.17E+00 1.94E+00 1.05E+01 -1.00E-01-1.00E-01 0.0000 0.5000 0.5000 1 2.40653E+01 kpt; spin; max resid(k); each band: 5.10E-01 2.00E+00 1.15E+01 3.85E+00 2.41E+01 5.98E+00 8.49E-01 1.12E+01 -1.00E-01-1.00E-01 0.2500 0.5000 0.5000 1 2.02891E+01 kpt; spin; max resid(k); each band: 5.01E+00 2.49E+00 1.69E+00 2.97E+00 2.03E+01 6.91E+00 3.14E+00 1.22E+01 -1.00E-01-1.00E-01 0.5000 0.5000 0.5000 1 2.40653E+01 kpt; spin; max resid(k); each band: 5.10E-01 2.00E+00 1.15E+01 3.85E+00 2.41E+01 5.98E+00 8.49E-01 1.12E+01 -1.00E-01-1.00E-01 -0.2500 0.5000 0.5000 1 2.02891E+01 kpt; spin; max resid(k); each band: 5.01E+00 2.49E+00 1.69E+00 2.97E+00 2.03E+01 6.91E+00 3.14E+00 1.22E+01 -1.00E-01-1.00E-01 0.0000 -0.2500 0.5000 1 1.20245E+01 kpt; spin; max resid(k); each band: 5.93E+00 1.70E+00 9.09E+00 5.77E+00 1.20E+01 4.17E+00 1.94E+00 1.05E+01 -1.00E-01-1.00E-01 0.2500 -0.2500 0.5000 1 1.20245E+01 kpt; spin; max resid(k); each band: 5.93E+00 1.70E+00 9.09E+00 5.77E+00 1.20E+01 4.17E+00 1.94E+00 1.05E+01 -1.00E-01-1.00E-01 0.5000 -0.2500 0.5000 1 2.05443E+01 kpt; spin; max resid(k); each band: 5.01E+00 2.37E+00 1.62E+00 3.14E+00 2.05E+01 6.90E+00 3.78E+00 1.24E+01 -1.00E-01-1.00E-01 -0.2500 -0.2500 0.5000 1 2.05443E+01 kpt; spin; max resid(k); each band: 5.01E+00 2.37E+00 1.62E+00 3.14E+00 2.05E+01 6.90E+00 3.78E+00 1.24E+01 -1.00E-01-1.00E-01 0.0000 0.0000 -0.2500 1 2.02553E+01 kpt; spin; max resid(k); each band: 4.59E+00 2.81E+00 3.58E+00 2.03E+01 4.23E+00 4.20E+00 4.25E+00 4.34E+00 -1.00E-01-1.00E-01 0.2500 0.0000 -0.2500 1 1.83040E+01 kpt; spin; max resid(k); each band: 4.58E+00 3.12E+00 5.33E+00 3.44E+00 6.17E+00 1.83E+01 2.64E+00 1.57E+01 -1.00E-01-1.00E-01 outwf : prtvol=0 or 1, do not print more k-points. Thirteen components of 2nd-order total energy (hartree) are 1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions kin0= 2.47320368E+01 eigvalue= 2.52859419E+00 local= 1.86333688E+00 4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs loc psp = -7.45777310E+01 Hartree= 8.78232933E+00 xc= -3.24218197E+00 note that "loc psp" includes a xc core correction that could be resolved 7,8,9: eventually, occupation + non-local contributions edocc= 7.19820545E+00 enl0= 1.39897900E+00 enl1= -1.70564498E+01 1-9 gives the relaxation energy (to be shifted if some occ is /=2.0) erelax= -4.83728811E+01 10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald fr.local= 3.29837502E+01 fr.nonlo= 6.80566383E+00 Ewald= 2.97876712E+01 13,14 Frozen wf xc core corrections (1) and (2) frxc 1 = -5.10455323E+00 frxc 2 = 2.13160140E+00 Resulting in : 2DEtotal= 0.1823125221E+02 Ha. Also 2DEtotal= 0.496097602106E+03 eV (2DErelax= -4.8372881148E+01 Ha. 2DEnonrelax= 6.6604133357E+01 Ha) ( non-var. 2DEtotal : 2.0787042926E+01 Ha) ================================================================================ ---- first-order wavefunction calculations are completed ---- ==> Compute Derivative Database <== 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 11.4756273596 0.0000000000 1 1 2 1 -2.5443458076 -0.0000168686 1 1 3 1 0.0000035102 -0.0000003874 1 1 1 2 0.3546968998 0.0000036848 1 1 2 2 1.1927434677 0.0000123736 1 1 3 2 -0.0000045397 -0.0000004203 2 1 1 1 -2.5276944455 0.0000006628 2 1 2 1 5.0889275199 0.0000000000 2 1 3 1 0.0000007004 0.0000000019 2 1 1 2 1.1889304669 0.0000054592 2 1 2 2 -2.3850303922 -0.0000081994 2 1 3 2 0.0000006638 -0.0000000028 3 1 1 1 -0.0000006673 -0.0000000077 3 1 2 1 -0.0000000051 0.0000000101 3 1 3 1 20.7884412604 0.0000000000 3 1 1 2 0.0000000310 -0.0000000054 3 1 2 2 0.0000004633 0.0000000162 3 1 3 2 -8.7307119116 -0.0000025011 1 2 1 1 0.3546969114 -0.0000036484 1 2 2 1 1.1927434071 -0.0000124039 1 2 3 1 0.0000038862 -0.0000003280 1 2 1 2 11.4756275855 0.0000000000 1 2 2 2 -2.5443460596 0.0000167702 1 2 3 2 -0.0000044014 -0.0000004510 2 2 1 1 1.1889304835 -0.0000054346 2 2 2 1 -2.3850303933 0.0000082025 2 2 3 1 -0.0000006597 -0.0000000028 2 2 1 2 -2.5276945793 -0.0000006861 2 2 2 2 5.0889277299 0.0000000000 2 2 3 2 -0.0000006997 0.0000000019 3 2 1 1 0.0000002046 -0.0000000054 3 2 2 1 -0.0000004153 0.0000000162 3 2 3 1 -8.7307118780 0.0000024845 3 2 1 2 0.0000005424 -0.0000000077 3 2 2 2 0.0000000405 0.0000000101 3 2 3 2 20.7884431830 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 0.3690618461 0.0000000000 1 1 2 1 0.1185917922 -0.0000006264 1 1 3 1 0.0000000711 -0.0000000078 1 1 1 2 0.0114072276 0.0000001185 1 1 2 2 0.0508793770 0.0000005279 1 1 3 2 -0.0000000919 -0.0000000085 2 1 1 1 0.1192101528 0.0000000246 2 1 2 1 0.2324909663 -0.0000003475 2 1 3 1 0.0000000574 -0.0000000045 2 1 1 2 0.0507377784 0.0000002711 2 1 2 2 -0.0474053916 0.0000000702 2 1 3 2 -0.0000000376 -0.0000000050 3 1 1 1 -0.0000000135 -0.0000000002 3 1 2 1 -0.0000000079 0.0000000001 3 1 3 1 0.2651626218 0.0000000000 3 1 1 2 0.0000000006 -0.0000000001 3 1 2 2 0.0000000112 0.0000000003 3 1 3 2 -0.1113627728 -0.0000000319 1 2 1 1 0.0114072279 -0.0000001173 1 2 2 1 0.0508793750 -0.0000005284 1 2 3 1 0.0000000787 -0.0000000066 1 2 1 2 0.3690618534 0.0000000000 1 2 2 2 0.1185917870 0.0000006228 1 2 3 2 -0.0000000891 -0.0000000091 2 2 1 1 0.0507377793 -0.0000002696 2 2 2 1 -0.0474053925 -0.0000000698 2 2 3 1 0.0000000300 -0.0000000039 2 2 1 2 0.1192101520 -0.0000000255 2 2 2 2 0.2324909694 0.0000003448 2 2 3 2 -0.0000000678 -0.0000000052 3 2 1 1 0.0000000041 -0.0000000001 3 2 2 1 -0.0000000073 0.0000000003 3 2 3 1 -0.1113627723 0.0000000317 3 2 1 2 0.0000000110 -0.0000000002 3 2 2 2 0.0000000073 0.0000000001 3 2 3 2 0.2651626463 0.0000000000 Phonon wavevector (reduced coordinates) : 0.50000 0.00000 0.00000 Phonon energies in Hartree : 9.981572E-04 1.327458E-03 1.659506E-03 2.077017E-03 2.133240E-03 2.341680E-03 Phonon frequencies in cm-1 : - 2.190702E+02 2.913434E+02 3.642194E+02 4.558525E+02 4.681920E+02 - 5.139393E+02 ================================================================================ == DATASET 10 ================================================================== - nproc = 1 mkfilename : getwfk/=0, take file _WFK from output of DATASET 7. mkfilename : get1den/=0, take file _DEN from output of DATASET 4. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 5.5762039 0.0000000 0.0000000 G(1)= 0.1793335 0.1035382 0.0000000 R(2)= -2.7881019 4.8291342 0.0000000 G(2)= 0.0000000 0.2070765 0.0000000 R(3)= 0.0000000 0.0000000 8.8543118 G(3)= 0.0000000 0.0000000 0.1129393 Unit cell volume ucvol= 2.3843101E+02 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees setup1 : take into account q-point for computing boxcut. getcut: wavevector= 0.0000 0.0000 0.5000 ngfft= 10 10 16 ecut(hartree)= 4.000 => boxcut(ratio)= 1.88166 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is /home/buildbot/ABINIT/testf_gcc47/mverstra_7.7.1-public/tests/Psps_for_tests/PseudosTM_pwteter/22ti.pspnc - pspatm: opening atomic psp file /home/buildbot/ABINIT/testf_gcc47/mverstra_7.7.1-public/tests/Psps_for_tests/PseudosTM_pwteter/22ti.pspnc - Troullier-Martins psp for element Ti Thu Oct 27 17:33:40 EDT 1994 - 22.00000 4.00000 940714 znucl, zion, pspdat 1 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well 0 5.166 8.509 0 2.4203472 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 1 2.285 3.944 1 2.9934301 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 2 20.947 27.069 1 1.9326638 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 2.82741504495369 0.09256629068341 1.82586447305099 rchrg,fchrg,qchrg pspatm : epsatm= 66.67453488 --- l ekb(1:nproj) --> 1 0.915537 2 -8.015692 pspatm: atomic psp has been read and splines computed -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t90o_DS7_WFK - newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86 - newkpt: read input wf with ikpt,npw= 4 88, make ikpt,npw= 4 88 - newkpt: read input wf with ikpt,npw= 5 88, make ikpt,npw= 5 88 - newkpt: read input wf with ikpt,npw= 6 89, make ikpt,npw= 6 89 - newkpt: read input wf with ikpt,npw= 7 89, make ikpt,npw= 7 89 - newkpt: read input wf with ikpt,npw= 8 88, make ikpt,npw= 8 88 - newkpt: read input wf with ikpt,npw= 9 43, make ikpt,npw= 9 86 - newkpt: read input wf with ikpt,npw= 10 89, make ikpt,npw= 10 89 - newkpt: read input wf with ikpt,npw= 11 43, make ikpt,npw= 11 86 - newkpt: read input wf with ikpt,npw= 12 89, make ikpt,npw= 12 89 - newkpt: read input wf with ikpt,npw= 13 88, make ikpt,npw= 13 88 - newkpt: read input wf with ikpt,npw= 14 88, make ikpt,npw= 14 88 - newkpt: read input wf with ikpt,npw= 15 89, make ikpt,npw= 15 89 - newkpt: read input wf with ikpt,npw= 16 89, make ikpt,npw= 16 89 - newkpt: read input wf with ikpt,npw= 17 98, make ikpt,npw= 17 98 - newkpt: read input wf with ikpt,npw= 18 95, make ikpt,npw= 18 95 - newkpt: read input wf with ikpt,npw= 19 82, make ikpt,npw= 19 82 - newkpt: read input wf with ikpt,npw= 20 95, make ikpt,npw= 20 95 - newkpt: read input wf with ikpt,npw= 21 95, make ikpt,npw= 21 95 - newkpt: read input wf with ikpt,npw= 22 91, make ikpt,npw= 22 91 - newkpt: read input wf with ikpt,npw= 23 91, make ikpt,npw= 23 91 - newkpt: read input wf with ikpt,npw= 24 95, make ikpt,npw= 24 95 - newkpt: read input wf with ikpt,npw= 25 82, make ikpt,npw= 25 82 - newkpt: read input wf with ikpt,npw= 26 91, make ikpt,npw= 26 91 - newkpt: read input wf with ikpt,npw= 27 82, make ikpt,npw= 27 82 - newkpt: read input wf with ikpt,npw= 28 91, make ikpt,npw= 28 91 - newkpt: read input wf with ikpt,npw= 29 95, make ikpt,npw= 29 95 - newkpt: read input wf with ikpt,npw= 30 95, make ikpt,npw= 30 95 - newkpt: read input wf with ikpt,npw= 31 91, make ikpt,npw= 31 91 - newkpt: read input wf with ikpt,npw= 32 91, make ikpt,npw= 32 91 - newkpt: read input wf with ikpt,npw= 33 52, make ikpt,npw= 33 104 - newkpt: read input wf with ikpt,npw= 34 94, make ikpt,npw= 34 94 - newkpt: read input wf with ikpt,npw= 35 42, make ikpt,npw= 35 84 - newkpt: read input wf with ikpt,npw= 36 94, make ikpt,npw= 36 94 - newkpt: read input wf with ikpt,npw= 37 94, make ikpt,npw= 37 94 - newkpt: read input wf with ikpt,npw= 38 90, make ikpt,npw= 38 90 - newkpt: read input wf with ikpt,npw= 39 90, make ikpt,npw= 39 90 - newkpt: read input wf with ikpt,npw= 40 94, make ikpt,npw= 40 94 - newkpt: read input wf with ikpt,npw= 41 42, make ikpt,npw= 41 84 - newkpt: read input wf with ikpt,npw= 42 90, make ikpt,npw= 42 90 - newkpt: read input wf with ikpt,npw= 43 42, make ikpt,npw= 43 84 - newkpt: read input wf with ikpt,npw= 44 90, make ikpt,npw= 44 90 - newkpt: read input wf with ikpt,npw= 45 94, make ikpt,npw= 45 94 - newkpt: read input wf with ikpt,npw= 46 94, make ikpt,npw= 46 94 - newkpt: read input wf with ikpt,npw= 47 90, make ikpt,npw= 47 90 - newkpt: read input wf with ikpt,npw= 48 90, make ikpt,npw= 48 90 - newkpt: read input wf with ikpt,npw= 49 98, make ikpt,npw= 49 98 - newkpt: read input wf with ikpt,npw= 50 95, make ikpt,npw= 50 95 - newkpt : prtvol=0 or 1, do not print more k-points. ==> initialize data related to q vector <== The list of irreducible perturbations for this q vector is: 1) idir= 1 ipert= 1 2) idir= 2 ipert= 1 3) idir= 3 ipert= 1 4) idir= 1 ipert= 2 5) idir= 2 ipert= 2 6) idir= 3 ipert= 2 ================================================================================ -------------------------------------------------------------------------------- Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.500000 Perturbation : displacement of atom 1 along direction 1 The set of symmetries contains only one element for this perturbation. symkpt : not enough symmetry to change the number of k points. -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t90o_DS7_WFK - newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86 - newkpt: read input wf with ikpt,npw= 4 88, make ikpt,npw= 4 88 - newkpt: read input wf with ikpt,npw= 5 88, make ikpt,npw= 5 88 - newkpt: read input wf with ikpt,npw= 6 89, make ikpt,npw= 6 89 - newkpt: read input wf with ikpt,npw= 7 89, make ikpt,npw= 7 89 - newkpt: read input wf with ikpt,npw= 8 88, make ikpt,npw= 8 88 - newkpt: read input wf with ikpt,npw= 9 43, make ikpt,npw= 9 86 - newkpt: read input wf with ikpt,npw= 10 89, make ikpt,npw= 10 89 - newkpt: read input wf with ikpt,npw= 11 43, make ikpt,npw= 11 86 - newkpt: read input wf with ikpt,npw= 12 89, make ikpt,npw= 12 89 - newkpt: read input wf with ikpt,npw= 13 88, make ikpt,npw= 13 88 - newkpt: read input wf with ikpt,npw= 14 88, make ikpt,npw= 14 88 - newkpt: read input wf with ikpt,npw= 15 89, make ikpt,npw= 15 89 - newkpt: read input wf with ikpt,npw= 16 89, make ikpt,npw= 16 89 - newkpt: read input wf with ikpt,npw= 17 98, make ikpt,npw= 17 98 - newkpt: read input wf with ikpt,npw= 18 95, make ikpt,npw= 18 95 - newkpt: read input wf with ikpt,npw= 19 82, make ikpt,npw= 19 82 - newkpt: read input wf with ikpt,npw= 20 95, make ikpt,npw= 20 95 - newkpt: read input wf with ikpt,npw= 21 95, make ikpt,npw= 21 95 - newkpt: read input wf with ikpt,npw= 22 91, make ikpt,npw= 22 91 - newkpt: read input wf with ikpt,npw= 23 91, make ikpt,npw= 23 91 - newkpt: read input wf with ikpt,npw= 24 95, make ikpt,npw= 24 95 - newkpt: read input wf with ikpt,npw= 25 82, make ikpt,npw= 25 82 - newkpt: read input wf with ikpt,npw= 26 91, make ikpt,npw= 26 91 - newkpt: read input wf with ikpt,npw= 27 82, make ikpt,npw= 27 82 - newkpt: read input wf with ikpt,npw= 28 91, make ikpt,npw= 28 91 - newkpt: read input wf with ikpt,npw= 29 95, make ikpt,npw= 29 95 - newkpt: read input wf with ikpt,npw= 30 95, make ikpt,npw= 30 95 - newkpt: read input wf with ikpt,npw= 31 91, make ikpt,npw= 31 91 - newkpt: read input wf with ikpt,npw= 32 91, make ikpt,npw= 32 91 - newkpt: read input wf with ikpt,npw= 33 52, make ikpt,npw= 33 104 - newkpt: read input wf with ikpt,npw= 34 94, make ikpt,npw= 34 94 - newkpt: read input wf with ikpt,npw= 35 42, make ikpt,npw= 35 84 - newkpt: read input wf with ikpt,npw= 36 94, make ikpt,npw= 36 94 - newkpt: read input wf with ikpt,npw= 37 94, make ikpt,npw= 37 94 - newkpt: read input wf with ikpt,npw= 38 90, make ikpt,npw= 38 90 - newkpt: read input wf with ikpt,npw= 39 90, make ikpt,npw= 39 90 - newkpt: read input wf with ikpt,npw= 40 94, make ikpt,npw= 40 94 - newkpt: read input wf with ikpt,npw= 41 42, make ikpt,npw= 41 84 - newkpt: read input wf with ikpt,npw= 42 90, make ikpt,npw= 42 90 - newkpt: read input wf with ikpt,npw= 43 42, make ikpt,npw= 43 84 - newkpt: read input wf with ikpt,npw= 44 90, make ikpt,npw= 44 90 - newkpt: read input wf with ikpt,npw= 45 94, make ikpt,npw= 45 94 - newkpt: read input wf with ikpt,npw= 46 94, make ikpt,npw= 46 94 - newkpt: read input wf with ikpt,npw= 47 90, make ikpt,npw= 47 90 - newkpt: read input wf with ikpt,npw= 48 90, make ikpt,npw= 48 90 - newkpt: read input wf with ikpt,npw= 49 98, make ikpt,npw= 49 98 - newkpt: read input wf with ikpt,npw= 50 95, make ikpt,npw= 50 95 - newkpt : prtvol=0 or 1, do not print more k-points. -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t90o_DS7_WFK - newkpt: read input wf with ikpt,npw= 33 52, make ikpt,npw= 1 104 - newkpt: read input wf with ikpt,npw= 34 94, make ikpt,npw= 2 94 - newkpt: read input wf with ikpt,npw= 35 42, make ikpt,npw= 3 84 - newkpt: read input wf with ikpt,npw= 36 94, make ikpt,npw= 4 94 - newkpt: read input wf with ikpt,npw= 37 94, make ikpt,npw= 5 94 - newkpt: read input wf with ikpt,npw= 38 90, make ikpt,npw= 6 90 - newkpt: read input wf with ikpt,npw= 39 90, make ikpt,npw= 7 90 - newkpt: read input wf with ikpt,npw= 40 94, make ikpt,npw= 8 94 - newkpt: read input wf with ikpt,npw= 41 42, make ikpt,npw= 9 84 - newkpt: read input wf with ikpt,npw= 42 90, make ikpt,npw= 10 90 - newkpt: read input wf with ikpt,npw= 43 42, make ikpt,npw= 11 84 - newkpt: read input wf with ikpt,npw= 44 90, make ikpt,npw= 12 90 - newkpt: read input wf with ikpt,npw= 45 94, make ikpt,npw= 13 94 - newkpt: read input wf with ikpt,npw= 46 94, make ikpt,npw= 14 94 - newkpt: read input wf with ikpt,npw= 47 90, make ikpt,npw= 15 90 - newkpt: read input wf with ikpt,npw= 48 90, make ikpt,npw= 16 90 - newkpt: read input wf with ikpt,npw= 49 98, make ikpt,npw= 17 98 - newkpt: read input wf with ikpt,npw= 50 95, make ikpt,npw= 18 95 - newkpt: read input wf with ikpt,npw= 51 82, make ikpt,npw= 19 82 - newkpt: read input wf with ikpt,npw= 52 95, make ikpt,npw= 20 95 - newkpt: read input wf with ikpt,npw= 53 95, make ikpt,npw= 21 95 - newkpt: read input wf with ikpt,npw= 54 91, make ikpt,npw= 22 91 - newkpt: read input wf with ikpt,npw= 55 91, make ikpt,npw= 23 91 - newkpt: read input wf with ikpt,npw= 56 95, make ikpt,npw= 24 95 - newkpt: read input wf with ikpt,npw= 57 82, make ikpt,npw= 25 82 - newkpt: read input wf with ikpt,npw= 58 91, make ikpt,npw= 26 91 - newkpt: read input wf with ikpt,npw= 59 82, make ikpt,npw= 27 82 - newkpt: read input wf with ikpt,npw= 60 91, make ikpt,npw= 28 91 - newkpt: read input wf with ikpt,npw= 61 95, make ikpt,npw= 29 95 - newkpt: read input wf with ikpt,npw= 62 95, make ikpt,npw= 30 95 - newkpt: read input wf with ikpt,npw= 63 91, make ikpt,npw= 31 91 - newkpt: read input wf with ikpt,npw= 64 91, make ikpt,npw= 32 91 - newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 33 97 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 34 88 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 35 86 - newkpt: read input wf with ikpt,npw= 4 88, make ikpt,npw= 36 88 - newkpt: read input wf with ikpt,npw= 5 88, make ikpt,npw= 37 88 - newkpt: read input wf with ikpt,npw= 6 89, make ikpt,npw= 38 89 - newkpt: read input wf with ikpt,npw= 7 89, make ikpt,npw= 39 89 - newkpt: read input wf with ikpt,npw= 8 88, make ikpt,npw= 40 88 - newkpt: read input wf with ikpt,npw= 9 43, make ikpt,npw= 41 86 - newkpt: read input wf with ikpt,npw= 10 89, make ikpt,npw= 42 89 - newkpt: read input wf with ikpt,npw= 11 43, make ikpt,npw= 43 86 - newkpt: read input wf with ikpt,npw= 12 89, make ikpt,npw= 44 89 - newkpt: read input wf with ikpt,npw= 13 88, make ikpt,npw= 45 88 - newkpt: read input wf with ikpt,npw= 14 88, make ikpt,npw= 46 88 - newkpt: read input wf with ikpt,npw= 15 89, make ikpt,npw= 47 89 - newkpt: read input wf with ikpt,npw= 16 89, make ikpt,npw= 48 89 - newkpt: read input wf with ikpt,npw= 17 98, make ikpt,npw= 49 98 - newkpt: read input wf with ikpt,npw= 18 95, make ikpt,npw= 50 95 - newkpt : prtvol=0 or 1, do not print more k-points. dfpt_looppert : total number of electrons, from k and k+q fully or partially occupied states are 8.000000E+00 and 8.000000E+00. Initialisation of the first-order wave-functions : ireadwf= 0 P newkpt: treating 10 bands with npw= 104 for ikpt= 1 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 2 by node 0 P newkpt: treating 10 bands with npw= 84 for ikpt= 3 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 4 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 5 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 6 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 7 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 8 by node 0 P newkpt: treating 10 bands with npw= 84 for ikpt= 9 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 10 by node 0 P newkpt: treating 10 bands with npw= 84 for ikpt= 11 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 12 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 13 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 14 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 15 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 16 by node 0 P newkpt: treating 10 bands with npw= 98 for ikpt= 17 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 18 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 19 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 20 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 21 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 22 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 23 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 24 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 25 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 26 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 27 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 28 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 29 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 30 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 31 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 32 by node 0 P newkpt: treating 10 bands with npw= 97 for ikpt= 33 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 34 by node 0 P newkpt: treating 10 bands with npw= 86 for ikpt= 35 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 36 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 37 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 38 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 39 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 40 by node 0 P newkpt: treating 10 bands with npw= 86 for ikpt= 41 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 42 by node 0 P newkpt: treating 10 bands with npw= 86 for ikpt= 43 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 44 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 45 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 46 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 47 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 48 by node 0 P newkpt: treating 10 bands with npw= 98 for ikpt= 49 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 50 by node 0 newkpt: prtvol=0 or 1, do not print more k-points. scprqt: WARNING - nstep= 1 was not enough non-SCF iterations to converge; maximum residual= 1.964E+01 exceeds tolwfr= 1.000E-14 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 2.1333E+00; max= 1.9643E+01 0.0000 0.0000 0.0000 1 1.08751E+01 kpt; spin; max resid(k); each band: 1.65E+00 6.51E-02 3.93E+00 8.82E+00 9.82E+00 3.35E+00 9.34E+00 1.09E+01 -1.00E-01-1.00E-01 0.2500 0.0000 0.0000 1 4.62430E+00 kpt; spin; max resid(k); each band: 1.48E+00 4.59E-01 2.69E+00 2.11E+00 4.62E+00 3.75E+00 2.76E+00 2.87E+00 -1.00E-01-1.00E-01 0.5000 0.0000 0.0000 1 3.05079E+00 kpt; spin; max resid(k); each band: 1.22E+00 9.54E-01 2.32E+00 9.59E-01 2.49E+00 1.72E+00 6.37E-01 3.05E+00 -1.00E-01-1.00E-01 -0.2500 0.0000 0.0000 1 4.62430E+00 kpt; spin; max resid(k); each band: 1.48E+00 4.59E-01 2.69E+00 2.11E+00 4.62E+00 3.75E+00 2.76E+00 2.87E+00 -1.00E-01-1.00E-01 0.0000 0.2500 0.0000 1 8.71847E+00 kpt; spin; max resid(k); each band: 1.67E+00 1.38E-01 3.22E+00 4.54E+00 6.08E+00 5.27E-01 3.99E+00 8.72E+00 -1.00E-01-1.00E-01 0.2500 0.2500 0.0000 1 4.88354E+00 kpt; spin; max resid(k); each band: 1.47E+00 1.14E+00 1.86E+00 6.68E-01 3.79E+00 1.71E+00 2.86E+00 4.88E+00 -1.00E-01-1.00E-01 0.5000 0.2500 0.0000 1 3.43425E+00 kpt; spin; max resid(k); each band: 1.01E+00 1.27E+00 1.60E+00 1.79E+00 1.92E+00 2.65E+00 1.08E+00 3.43E+00 -1.00E-01-1.00E-01 -0.2500 0.2500 0.0000 1 4.62430E+00 kpt; spin; max resid(k); each band: 1.48E+00 4.59E-01 2.69E+00 2.11E+00 4.62E+00 3.75E+00 2.76E+00 2.87E+00 -1.00E-01-1.00E-01 0.0000 0.5000 0.0000 1 9.65142E+00 kpt; spin; max resid(k); each band: 2.57E+00 6.59E-01 3.46E-01 1.80E-01 7.95E+00 3.59E+00 2.12E+00 9.65E+00 -1.00E-01-1.00E-01 0.2500 0.5000 0.0000 1 4.88354E+00 kpt; spin; max resid(k); each band: 1.47E+00 1.14E+00 1.86E+00 6.68E-01 3.79E+00 1.71E+00 2.86E+00 4.88E+00 -1.00E-01-1.00E-01 0.5000 0.5000 0.0000 1 3.05079E+00 kpt; spin; max resid(k); each band: 1.22E+00 9.54E-01 2.32E+00 9.59E-01 2.49E+00 1.72E+00 6.37E-01 3.05E+00 -1.00E-01-1.00E-01 -0.2500 0.5000 0.0000 1 4.88354E+00 kpt; spin; max resid(k); each band: 1.47E+00 1.14E+00 1.86E+00 6.68E-01 3.79E+00 1.71E+00 2.86E+00 4.88E+00 -1.00E-01-1.00E-01 0.0000 -0.2500 0.0000 1 8.71847E+00 kpt; spin; max resid(k); each band: 1.67E+00 1.38E-01 3.22E+00 4.54E+00 6.08E+00 5.27E-01 3.99E+00 8.72E+00 -1.00E-01-1.00E-01 0.2500 -0.2500 0.0000 1 4.62430E+00 kpt; spin; max resid(k); each band: 1.48E+00 4.59E-01 2.69E+00 2.11E+00 4.62E+00 3.75E+00 2.76E+00 2.87E+00 -1.00E-01-1.00E-01 0.5000 -0.2500 0.0000 1 3.43425E+00 kpt; spin; max resid(k); each band: 1.01E+00 1.27E+00 1.60E+00 1.79E+00 1.92E+00 2.65E+00 1.08E+00 3.43E+00 -1.00E-01-1.00E-01 -0.2500 -0.2500 0.0000 1 4.88354E+00 kpt; spin; max resid(k); each band: 1.47E+00 1.14E+00 1.86E+00 6.68E-01 3.79E+00 1.71E+00 2.86E+00 4.88E+00 -1.00E-01-1.00E-01 0.0000 0.0000 0.2500 1 1.09362E+01 kpt; spin; max resid(k); each band: 1.66E+00 1.68E+00 2.32E+00 3.55E+00 8.56E+00 9.85E+00 9.45E+00 1.09E+01 -1.00E-01-1.00E-01 0.2500 0.0000 0.2500 1 4.04403E+00 kpt; spin; max resid(k); each band: 1.46E+00 1.40E+00 1.91E+00 2.31E+00 3.74E+00 4.04E+00 2.78E+00 3.32E+00 -1.00E-01-1.00E-01 0.5000 0.0000 0.2500 1 2.50134E+00 kpt; spin; max resid(k); each band: 9.84E-01 1.18E+00 1.61E+00 1.45E+00 2.33E+00 2.50E+00 7.35E-01 1.89E+00 -1.00E-01-1.00E-01 -0.2500 0.0000 0.2500 1 4.04403E+00 kpt; spin; max resid(k); each band: 1.46E+00 1.40E+00 1.91E+00 2.31E+00 3.74E+00 4.04E+00 2.78E+00 3.32E+00 -1.00E-01-1.00E-01 0.0000 0.2500 0.2500 1 7.59240E+00 kpt; spin; max resid(k); each band: 1.67E+00 1.56E+00 1.15E+00 5.78E+00 3.03E+00 4.93E+00 4.25E+00 7.59E+00 -1.00E-01-1.00E-01 0.2500 0.2500 0.2500 1 5.00138E+00 kpt; spin; max resid(k); each band: 1.45E+00 1.21E+00 1.86E+00 1.42E+00 1.78E+00 1.66E+00 4.49E+00 5.00E+00 -1.00E-01-1.00E-01 0.5000 0.2500 0.2500 1 3.02384E+00 kpt; spin; max resid(k); each band: 9.89E-01 1.10E+00 1.57E+00 1.98E+00 1.08E+00 2.25E+00 2.22E+00 3.02E+00 -1.00E-01-1.00E-01 -0.2500 0.2500 0.2500 1 4.04403E+00 kpt; spin; max resid(k); each band: 1.46E+00 1.40E+00 1.91E+00 2.31E+00 3.74E+00 4.04E+00 2.78E+00 3.32E+00 -1.00E-01-1.00E-01 0.0000 0.5000 0.2500 1 5.86029E+00 kpt; spin; max resid(k); each band: 6.09E-01 2.45E+00 1.18E+00 3.26E+00 4.80E+00 3.50E+00 2.41E+00 5.86E+00 -1.00E-01-1.00E-01 0.2500 0.5000 0.2500 1 5.00138E+00 kpt; spin; max resid(k); each band: 1.45E+00 1.21E+00 1.86E+00 1.42E+00 1.78E+00 1.66E+00 4.49E+00 5.00E+00 -1.00E-01-1.00E-01 0.5000 0.5000 0.2500 1 2.50134E+00 kpt; spin; max resid(k); each band: 9.84E-01 1.18E+00 1.61E+00 1.45E+00 2.33E+00 2.50E+00 7.35E-01 1.89E+00 -1.00E-01-1.00E-01 -0.2500 0.5000 0.2500 1 5.00138E+00 kpt; spin; max resid(k); each band: 1.45E+00 1.21E+00 1.86E+00 1.42E+00 1.78E+00 1.66E+00 4.49E+00 5.00E+00 -1.00E-01-1.00E-01 0.0000 -0.2500 0.2500 1 7.59240E+00 kpt; spin; max resid(k); each band: 1.67E+00 1.56E+00 1.15E+00 5.78E+00 3.03E+00 4.93E+00 4.25E+00 7.59E+00 -1.00E-01-1.00E-01 0.2500 -0.2500 0.2500 1 4.04403E+00 kpt; spin; max resid(k); each band: 1.46E+00 1.40E+00 1.91E+00 2.31E+00 3.74E+00 4.04E+00 2.78E+00 3.32E+00 -1.00E-01-1.00E-01 0.5000 -0.2500 0.2500 1 3.02384E+00 kpt; spin; max resid(k); each band: 9.89E-01 1.10E+00 1.57E+00 1.98E+00 1.08E+00 2.25E+00 2.22E+00 3.02E+00 -1.00E-01-1.00E-01 -0.2500 -0.2500 0.2500 1 5.00138E+00 kpt; spin; max resid(k); each band: 1.45E+00 1.21E+00 1.86E+00 1.42E+00 1.78E+00 1.66E+00 4.49E+00 5.00E+00 -1.00E-01-1.00E-01 0.0000 0.0000 0.5000 1 1.96426E+01 kpt; spin; max resid(k); each band: 3.09E-02 3.36E+00 4.86E-02 5.89E+00 4.44E-01 4.01E+00 1.87E+01 1.96E+01 -1.00E-01-1.00E-01 0.2500 0.0000 0.5000 1 4.37787E+00 kpt; spin; max resid(k); each band: 1.36E-01 2.74E+00 1.59E+00 3.56E+00 5.01E-01 3.83E+00 1.27E+00 4.38E+00 -1.00E-01-1.00E-01 0.5000 0.0000 0.5000 1 4.65462E+00 kpt; spin; max resid(k); each band: 2.13E-01 1.44E+00 1.01E+00 2.49E+00 1.67E+00 4.65E+00 1.68E+00 9.35E-01 -1.00E-01-1.00E-01 -0.2500 0.0000 0.5000 1 4.37787E+00 kpt; spin; max resid(k); each band: 1.36E-01 2.74E+00 1.59E+00 3.56E+00 5.01E-01 3.83E+00 1.27E+00 4.38E+00 -1.00E-01-1.00E-01 0.0000 0.2500 0.5000 1 1.20133E+01 kpt; spin; max resid(k); each band: 4.73E-02 3.20E+00 2.25E-01 2.58E+00 1.21E-01 1.20E+01 3.92E+00 6.10E+00 -1.00E-01-1.00E-01 0.2500 0.2500 0.5000 1 7.95037E+00 kpt; spin; max resid(k); each band: 1.94E-01 2.56E+00 4.12E-01 3.44E+00 1.63E+00 1.35E+00 1.83E+00 7.95E+00 -1.00E-01-1.00E-01 0.5000 0.2500 0.5000 1 3.00597E+00 kpt; spin; max resid(k); each band: 5.00E-01 1.62E+00 8.47E-01 2.82E+00 1.19E+00 2.30E+00 3.01E+00 2.05E+00 -1.00E-01-1.00E-01 -0.2500 0.2500 0.5000 1 4.37787E+00 kpt; spin; max resid(k); each band: 1.36E-01 2.74E+00 1.59E+00 3.56E+00 5.01E-01 3.83E+00 1.27E+00 4.38E+00 -1.00E-01-1.00E-01 0.0000 0.5000 0.5000 1 1.11087E+01 kpt; spin; max resid(k); each band: 7.00E-02 2.26E-01 1.91E-01 7.42E+00 3.48E-01 1.11E+01 5.19E+00 3.10E+00 -1.00E-01-1.00E-01 0.2500 0.5000 0.5000 1 7.95037E+00 kpt; spin; max resid(k); each band: 1.94E-01 2.56E+00 4.12E-01 3.44E+00 1.63E+00 1.35E+00 1.83E+00 7.95E+00 -1.00E-01-1.00E-01 0.5000 0.5000 0.5000 1 4.65462E+00 kpt; spin; max resid(k); each band: 2.13E-01 1.44E+00 1.01E+00 2.49E+00 1.67E+00 4.65E+00 1.68E+00 9.35E-01 -1.00E-01-1.00E-01 -0.2500 0.5000 0.5000 1 7.95037E+00 kpt; spin; max resid(k); each band: 1.94E-01 2.56E+00 4.12E-01 3.44E+00 1.63E+00 1.35E+00 1.83E+00 7.95E+00 -1.00E-01-1.00E-01 0.0000 -0.2500 0.5000 1 1.20133E+01 kpt; spin; max resid(k); each band: 4.73E-02 3.20E+00 2.25E-01 2.58E+00 1.21E-01 1.20E+01 3.92E+00 6.10E+00 -1.00E-01-1.00E-01 0.2500 -0.2500 0.5000 1 4.37787E+00 kpt; spin; max resid(k); each band: 1.36E-01 2.74E+00 1.59E+00 3.56E+00 5.01E-01 3.83E+00 1.27E+00 4.38E+00 -1.00E-01-1.00E-01 0.5000 -0.2500 0.5000 1 3.00597E+00 kpt; spin; max resid(k); each band: 5.00E-01 1.62E+00 8.47E-01 2.82E+00 1.19E+00 2.30E+00 3.01E+00 2.05E+00 -1.00E-01-1.00E-01 -0.2500 -0.2500 0.5000 1 7.95037E+00 kpt; spin; max resid(k); each band: 1.94E-01 2.56E+00 4.12E-01 3.44E+00 1.63E+00 1.35E+00 1.83E+00 7.95E+00 -1.00E-01-1.00E-01 0.0000 0.0000 -0.2500 1 1.09362E+01 kpt; spin; max resid(k); each band: 1.66E+00 1.68E+00 2.32E+00 3.55E+00 8.56E+00 9.85E+00 9.45E+00 1.09E+01 -1.00E-01-1.00E-01 0.2500 0.0000 -0.2500 1 4.04403E+00 kpt; spin; max resid(k); each band: 1.46E+00 1.40E+00 1.91E+00 2.31E+00 3.74E+00 4.04E+00 2.78E+00 3.32E+00 -1.00E-01-1.00E-01 outwf : prtvol=0 or 1, do not print more k-points. Thirteen components of 2nd-order total energy (hartree) are 1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions kin0= 8.02614086E+00 eigvalue= 8.81560842E-01 local= 8.47181237E-01 4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs loc psp = -2.25445300E+01 Hartree= 1.46618436E+00 xc= -8.03953454E-01 note that "loc psp" includes a xc core correction that could be resolved 7,8,9: eventually, occupation + non-local contributions edocc= 2.29965517E+00 enl0= 3.83959420E-01 enl1= -5.35879597E+00 1-9 gives the relaxation energy (to be shifted if some occ is /=2.0) erelax= -1.48025975E+01 10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald fr.local= 1.24380042E+01 fr.nonlo= 2.61816128E+00 Ewald= 1.34612255E+00 13,14 Frozen wf xc core corrections (1) and (2) frxc 1 = -1.97324694E+00 frxc 2 = 9.07253828E-01 Resulting in : 2DEtotal= 0.5336974022E+00 Ha. Also 2DEtotal= 0.145226448759E+02 eV (2DErelax= -1.4802597494E+01 Ha. 2DEnonrelax= 1.5336294896E+01 Ha) ( non-var. 2DEtotal : 1.3846319269E+00 Ha) -------------------------------------------------------------------------------- Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.500000 Perturbation : displacement of atom 1 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. -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t90o_DS7_WFK - newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86 - newkpt: read input wf with ikpt,npw= 4 88, make ikpt,npw= 4 88 - newkpt: read input wf with ikpt,npw= 5 88, make ikpt,npw= 5 88 - newkpt: read input wf with ikpt,npw= 6 89, make ikpt,npw= 6 89 - newkpt: read input wf with ikpt,npw= 7 89, make ikpt,npw= 7 89 - newkpt: read input wf with ikpt,npw= 8 88, make ikpt,npw= 8 88 - newkpt: read input wf with ikpt,npw= 9 43, make ikpt,npw= 9 86 - newkpt: read input wf with ikpt,npw= 10 89, make ikpt,npw= 10 89 - newkpt: read input wf with ikpt,npw= 11 43, make ikpt,npw= 11 86 - newkpt: read input wf with ikpt,npw= 12 89, make ikpt,npw= 12 89 - newkpt: read input wf with ikpt,npw= 13 88, make ikpt,npw= 13 88 - newkpt: read input wf with ikpt,npw= 14 88, make ikpt,npw= 14 88 - newkpt: read input wf with ikpt,npw= 15 89, make ikpt,npw= 15 89 - newkpt: read input wf with ikpt,npw= 16 89, make ikpt,npw= 16 89 - newkpt: read input wf with ikpt,npw= 17 98, make ikpt,npw= 17 98 - newkpt: read input wf with ikpt,npw= 18 95, make ikpt,npw= 18 95 - newkpt: read input wf with ikpt,npw= 19 82, make ikpt,npw= 19 82 - newkpt: read input wf with ikpt,npw= 20 95, make ikpt,npw= 20 95 - newkpt: read input wf with ikpt,npw= 21 95, make ikpt,npw= 21 95 - newkpt: read input wf with ikpt,npw= 22 91, make ikpt,npw= 22 91 - newkpt: read input wf with ikpt,npw= 23 91, make ikpt,npw= 23 91 - newkpt: read input wf with ikpt,npw= 24 95, make ikpt,npw= 24 95 - newkpt: read input wf with ikpt,npw= 25 82, make ikpt,npw= 25 82 - newkpt: read input wf with ikpt,npw= 26 91, make ikpt,npw= 26 91 - newkpt: read input wf with ikpt,npw= 27 82, make ikpt,npw= 27 82 - newkpt: read input wf with ikpt,npw= 28 91, make ikpt,npw= 28 91 - newkpt: read input wf with ikpt,npw= 29 95, make ikpt,npw= 29 95 - newkpt: read input wf with ikpt,npw= 30 95, make ikpt,npw= 30 95 - newkpt: read input wf with ikpt,npw= 31 91, make ikpt,npw= 31 91 - newkpt: read input wf with ikpt,npw= 32 91, make ikpt,npw= 32 91 - newkpt: read input wf with ikpt,npw= 33 52, make ikpt,npw= 33 104 - newkpt: read input wf with ikpt,npw= 34 94, make ikpt,npw= 34 94 - newkpt: read input wf with ikpt,npw= 35 42, make ikpt,npw= 35 84 - newkpt: read input wf with ikpt,npw= 36 94, make ikpt,npw= 36 94 - newkpt: read input wf with ikpt,npw= 37 94, make ikpt,npw= 37 94 - newkpt: read input wf with ikpt,npw= 38 90, make ikpt,npw= 38 90 - newkpt: read input wf with ikpt,npw= 39 90, make ikpt,npw= 39 90 - newkpt: read input wf with ikpt,npw= 40 94, make ikpt,npw= 40 94 - newkpt: read input wf with ikpt,npw= 41 42, make ikpt,npw= 41 84 - newkpt: read input wf with ikpt,npw= 42 90, make ikpt,npw= 42 90 - newkpt: read input wf with ikpt,npw= 43 42, make ikpt,npw= 43 84 - newkpt: read input wf with ikpt,npw= 44 90, make ikpt,npw= 44 90 - newkpt: read input wf with ikpt,npw= 45 94, make ikpt,npw= 45 94 - newkpt: read input wf with ikpt,npw= 46 94, make ikpt,npw= 46 94 - newkpt: read input wf with ikpt,npw= 47 90, make ikpt,npw= 47 90 - newkpt: read input wf with ikpt,npw= 48 90, make ikpt,npw= 48 90 - newkpt: read input wf with ikpt,npw= 49 98, make ikpt,npw= 49 98 - newkpt: read input wf with ikpt,npw= 50 95, make ikpt,npw= 50 95 - newkpt : prtvol=0 or 1, do not print more k-points. -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t90o_DS7_WFK - newkpt: read input wf with ikpt,npw= 33 52, make ikpt,npw= 1 104 - newkpt: read input wf with ikpt,npw= 34 94, make ikpt,npw= 2 94 - newkpt: read input wf with ikpt,npw= 35 42, make ikpt,npw= 3 84 - newkpt: read input wf with ikpt,npw= 36 94, make ikpt,npw= 4 94 - newkpt: read input wf with ikpt,npw= 37 94, make ikpt,npw= 5 94 - newkpt: read input wf with ikpt,npw= 38 90, make ikpt,npw= 6 90 - newkpt: read input wf with ikpt,npw= 39 90, make ikpt,npw= 7 90 - newkpt: read input wf with ikpt,npw= 40 94, make ikpt,npw= 8 94 - newkpt: read input wf with ikpt,npw= 41 42, make ikpt,npw= 9 84 - newkpt: read input wf with ikpt,npw= 42 90, make ikpt,npw= 10 90 - newkpt: read input wf with ikpt,npw= 43 42, make ikpt,npw= 11 84 - newkpt: read input wf with ikpt,npw= 44 90, make ikpt,npw= 12 90 - newkpt: read input wf with ikpt,npw= 45 94, make ikpt,npw= 13 94 - newkpt: read input wf with ikpt,npw= 46 94, make ikpt,npw= 14 94 - newkpt: read input wf with ikpt,npw= 47 90, make ikpt,npw= 15 90 - newkpt: read input wf with ikpt,npw= 48 90, make ikpt,npw= 16 90 - newkpt: read input wf with ikpt,npw= 49 98, make ikpt,npw= 17 98 - newkpt: read input wf with ikpt,npw= 50 95, make ikpt,npw= 18 95 - newkpt: read input wf with ikpt,npw= 51 82, make ikpt,npw= 19 82 - newkpt: read input wf with ikpt,npw= 52 95, make ikpt,npw= 20 95 - newkpt: read input wf with ikpt,npw= 53 95, make ikpt,npw= 21 95 - newkpt: read input wf with ikpt,npw= 54 91, make ikpt,npw= 22 91 - newkpt: read input wf with ikpt,npw= 55 91, make ikpt,npw= 23 91 - newkpt: read input wf with ikpt,npw= 56 95, make ikpt,npw= 24 95 - newkpt: read input wf with ikpt,npw= 57 82, make ikpt,npw= 25 82 - newkpt: read input wf with ikpt,npw= 58 91, make ikpt,npw= 26 91 - newkpt: read input wf with ikpt,npw= 59 82, make ikpt,npw= 27 82 - newkpt: read input wf with ikpt,npw= 60 91, make ikpt,npw= 28 91 - newkpt: read input wf with ikpt,npw= 61 95, make ikpt,npw= 29 95 - newkpt: read input wf with ikpt,npw= 62 95, make ikpt,npw= 30 95 - newkpt: read input wf with ikpt,npw= 63 91, make ikpt,npw= 31 91 - newkpt: read input wf with ikpt,npw= 64 91, make ikpt,npw= 32 91 - newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 33 97 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 34 88 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 35 86 - newkpt: read input wf with ikpt,npw= 4 88, make ikpt,npw= 36 88 - newkpt: read input wf with ikpt,npw= 5 88, make ikpt,npw= 37 88 - newkpt: read input wf with ikpt,npw= 6 89, make ikpt,npw= 38 89 - newkpt: read input wf with ikpt,npw= 7 89, make ikpt,npw= 39 89 - newkpt: read input wf with ikpt,npw= 8 88, make ikpt,npw= 40 88 - newkpt: read input wf with ikpt,npw= 9 43, make ikpt,npw= 41 86 - newkpt: read input wf with ikpt,npw= 10 89, make ikpt,npw= 42 89 - newkpt: read input wf with ikpt,npw= 11 43, make ikpt,npw= 43 86 - newkpt: read input wf with ikpt,npw= 12 89, make ikpt,npw= 44 89 - newkpt: read input wf with ikpt,npw= 13 88, make ikpt,npw= 45 88 - newkpt: read input wf with ikpt,npw= 14 88, make ikpt,npw= 46 88 - newkpt: read input wf with ikpt,npw= 15 89, make ikpt,npw= 47 89 - newkpt: read input wf with ikpt,npw= 16 89, make ikpt,npw= 48 89 - newkpt: read input wf with ikpt,npw= 17 98, make ikpt,npw= 49 98 - newkpt: read input wf with ikpt,npw= 18 95, make ikpt,npw= 50 95 - newkpt : prtvol=0 or 1, do not print more k-points. dfpt_looppert : total number of electrons, from k and k+q fully or partially occupied states are 8.000000E+00 and 8.000000E+00. Initialisation of the first-order wave-functions : ireadwf= 0 P newkpt: treating 10 bands with npw= 104 for ikpt= 1 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 2 by node 0 P newkpt: treating 10 bands with npw= 84 for ikpt= 3 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 4 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 5 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 6 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 7 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 8 by node 0 P newkpt: treating 10 bands with npw= 84 for ikpt= 9 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 10 by node 0 P newkpt: treating 10 bands with npw= 84 for ikpt= 11 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 12 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 13 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 14 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 15 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 16 by node 0 P newkpt: treating 10 bands with npw= 98 for ikpt= 17 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 18 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 19 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 20 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 21 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 22 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 23 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 24 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 25 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 26 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 27 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 28 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 29 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 30 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 31 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 32 by node 0 P newkpt: treating 10 bands with npw= 97 for ikpt= 33 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 34 by node 0 P newkpt: treating 10 bands with npw= 86 for ikpt= 35 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 36 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 37 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 38 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 39 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 40 by node 0 P newkpt: treating 10 bands with npw= 86 for ikpt= 41 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 42 by node 0 P newkpt: treating 10 bands with npw= 86 for ikpt= 43 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 44 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 45 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 46 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 47 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 48 by node 0 P newkpt: treating 10 bands with npw= 98 for ikpt= 49 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 50 by node 0 newkpt: prtvol=0 or 1, do not print more k-points. scprqt: WARNING - nstep= 1 was not enough non-SCF iterations to converge; maximum residual= 1.940E+01 exceeds tolwfr= 1.000E-14 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 2.1333E+00; max= 1.9397E+01 0.0000 0.0000 0.0000 1 1.04919E+01 kpt; spin; max resid(k); each band: 1.65E+00 6.51E-02 3.93E+00 9.57E+00 9.07E+00 3.35E+00 1.05E+01 9.73E+00 -1.00E-01-1.00E-01 0.2500 0.0000 0.0000 1 8.71847E+00 kpt; spin; max resid(k); each band: 1.67E+00 1.38E-01 3.22E+00 4.54E+00 6.08E+00 5.27E-01 3.99E+00 8.72E+00 -1.00E-01-1.00E-01 0.5000 0.0000 0.0000 1 9.65142E+00 kpt; spin; max resid(k); each band: 2.57E+00 6.59E-01 3.46E-01 1.80E-01 7.95E+00 3.59E+00 2.12E+00 9.65E+00 -1.00E-01-1.00E-01 -0.2500 0.0000 0.0000 1 8.71847E+00 kpt; spin; max resid(k); each band: 1.67E+00 1.38E-01 3.22E+00 4.54E+00 6.08E+00 5.27E-01 3.99E+00 8.72E+00 -1.00E-01-1.00E-01 0.0000 0.2500 0.0000 1 4.62430E+00 kpt; spin; max resid(k); each band: 1.48E+00 4.59E-01 2.69E+00 2.11E+00 4.62E+00 3.75E+00 2.76E+00 2.87E+00 -1.00E-01-1.00E-01 0.2500 0.2500 0.0000 1 4.88354E+00 kpt; spin; max resid(k); each band: 1.47E+00 1.14E+00 1.86E+00 6.68E-01 3.79E+00 1.71E+00 2.86E+00 4.88E+00 -1.00E-01-1.00E-01 0.5000 0.2500 0.0000 1 4.88354E+00 kpt; spin; max resid(k); each band: 1.47E+00 1.14E+00 1.86E+00 6.68E-01 3.79E+00 1.71E+00 2.86E+00 4.88E+00 -1.00E-01-1.00E-01 -0.2500 0.2500 0.0000 1 4.62430E+00 kpt; spin; max resid(k); each band: 1.48E+00 4.59E-01 2.69E+00 2.11E+00 4.62E+00 3.75E+00 2.76E+00 2.87E+00 -1.00E-01-1.00E-01 0.0000 0.5000 0.0000 1 3.05079E+00 kpt; spin; max resid(k); each band: 1.22E+00 9.54E-01 2.32E+00 9.59E-01 2.49E+00 1.72E+00 6.37E-01 3.05E+00 -1.00E-01-1.00E-01 0.2500 0.5000 0.0000 1 3.43425E+00 kpt; spin; max resid(k); each band: 1.01E+00 1.27E+00 1.60E+00 1.79E+00 1.92E+00 2.65E+00 1.08E+00 3.43E+00 -1.00E-01-1.00E-01 0.5000 0.5000 0.0000 1 3.05079E+00 kpt; spin; max resid(k); each band: 1.22E+00 9.54E-01 2.32E+00 9.59E-01 2.49E+00 1.72E+00 6.37E-01 3.05E+00 -1.00E-01-1.00E-01 -0.2500 0.5000 0.0000 1 3.43425E+00 kpt; spin; max resid(k); each band: 1.01E+00 1.27E+00 1.60E+00 1.79E+00 1.92E+00 2.65E+00 1.08E+00 3.43E+00 -1.00E-01-1.00E-01 0.0000 -0.2500 0.0000 1 4.62430E+00 kpt; spin; max resid(k); each band: 1.48E+00 4.59E-01 2.69E+00 2.11E+00 4.62E+00 3.75E+00 2.76E+00 2.87E+00 -1.00E-01-1.00E-01 0.2500 -0.2500 0.0000 1 4.62430E+00 kpt; spin; max resid(k); each band: 1.48E+00 4.59E-01 2.69E+00 2.11E+00 4.62E+00 3.75E+00 2.76E+00 2.87E+00 -1.00E-01-1.00E-01 0.5000 -0.2500 0.0000 1 4.88354E+00 kpt; spin; max resid(k); each band: 1.47E+00 1.14E+00 1.86E+00 6.68E-01 3.79E+00 1.71E+00 2.86E+00 4.88E+00 -1.00E-01-1.00E-01 -0.2500 -0.2500 0.0000 1 4.88354E+00 kpt; spin; max resid(k); each band: 1.47E+00 1.14E+00 1.86E+00 6.68E-01 3.79E+00 1.71E+00 2.86E+00 4.88E+00 -1.00E-01-1.00E-01 0.0000 0.0000 0.2500 1 1.05644E+01 kpt; spin; max resid(k); each band: 1.66E+00 1.68E+00 2.32E+00 3.55E+00 9.53E+00 8.88E+00 1.06E+01 9.82E+00 -1.00E-01-1.00E-01 0.2500 0.0000 0.2500 1 7.59240E+00 kpt; spin; max resid(k); each band: 1.67E+00 1.56E+00 1.15E+00 5.78E+00 3.03E+00 4.93E+00 4.25E+00 7.59E+00 -1.00E-01-1.00E-01 0.5000 0.0000 0.2500 1 5.86029E+00 kpt; spin; max resid(k); each band: 6.09E-01 2.45E+00 1.18E+00 3.26E+00 4.80E+00 3.50E+00 2.41E+00 5.86E+00 -1.00E-01-1.00E-01 -0.2500 0.0000 0.2500 1 7.59240E+00 kpt; spin; max resid(k); each band: 1.67E+00 1.56E+00 1.15E+00 5.78E+00 3.03E+00 4.93E+00 4.25E+00 7.59E+00 -1.00E-01-1.00E-01 0.0000 0.2500 0.2500 1 4.04403E+00 kpt; spin; max resid(k); each band: 1.46E+00 1.40E+00 1.91E+00 2.31E+00 3.74E+00 4.04E+00 2.78E+00 3.32E+00 -1.00E-01-1.00E-01 0.2500 0.2500 0.2500 1 5.00138E+00 kpt; spin; max resid(k); each band: 1.45E+00 1.21E+00 1.86E+00 1.42E+00 1.78E+00 1.66E+00 4.49E+00 5.00E+00 -1.00E-01-1.00E-01 0.5000 0.2500 0.2500 1 5.00138E+00 kpt; spin; max resid(k); each band: 1.45E+00 1.21E+00 1.86E+00 1.42E+00 1.78E+00 1.66E+00 4.49E+00 5.00E+00 -1.00E-01-1.00E-01 -0.2500 0.2500 0.2500 1 4.04403E+00 kpt; spin; max resid(k); each band: 1.46E+00 1.40E+00 1.91E+00 2.31E+00 3.74E+00 4.04E+00 2.78E+00 3.32E+00 -1.00E-01-1.00E-01 0.0000 0.5000 0.2500 1 2.50134E+00 kpt; spin; max resid(k); each band: 9.84E-01 1.18E+00 1.61E+00 1.45E+00 2.33E+00 2.50E+00 7.35E-01 1.89E+00 -1.00E-01-1.00E-01 0.2500 0.5000 0.2500 1 3.02384E+00 kpt; spin; max resid(k); each band: 9.89E-01 1.10E+00 1.57E+00 1.98E+00 1.08E+00 2.25E+00 2.22E+00 3.02E+00 -1.00E-01-1.00E-01 0.5000 0.5000 0.2500 1 2.50134E+00 kpt; spin; max resid(k); each band: 9.84E-01 1.18E+00 1.61E+00 1.45E+00 2.33E+00 2.50E+00 7.35E-01 1.89E+00 -1.00E-01-1.00E-01 -0.2500 0.5000 0.2500 1 3.02384E+00 kpt; spin; max resid(k); each band: 9.89E-01 1.10E+00 1.57E+00 1.98E+00 1.08E+00 2.25E+00 2.22E+00 3.02E+00 -1.00E-01-1.00E-01 0.0000 -0.2500 0.2500 1 4.04403E+00 kpt; spin; max resid(k); each band: 1.46E+00 1.40E+00 1.91E+00 2.31E+00 3.74E+00 4.04E+00 2.78E+00 3.32E+00 -1.00E-01-1.00E-01 0.2500 -0.2500 0.2500 1 4.04403E+00 kpt; spin; max resid(k); each band: 1.46E+00 1.40E+00 1.91E+00 2.31E+00 3.74E+00 4.04E+00 2.78E+00 3.32E+00 -1.00E-01-1.00E-01 0.5000 -0.2500 0.2500 1 5.00138E+00 kpt; spin; max resid(k); each band: 1.45E+00 1.21E+00 1.86E+00 1.42E+00 1.78E+00 1.66E+00 4.49E+00 5.00E+00 -1.00E-01-1.00E-01 -0.2500 -0.2500 0.2500 1 5.00138E+00 kpt; spin; max resid(k); each band: 1.45E+00 1.21E+00 1.86E+00 1.42E+00 1.78E+00 1.66E+00 4.49E+00 5.00E+00 -1.00E-01-1.00E-01 0.0000 0.0000 0.5000 1 1.93974E+01 kpt; spin; max resid(k); each band: 3.09E-02 3.36E+00 4.86E-02 5.89E+00 3.12E+00 1.34E+00 1.94E+01 1.89E+01 -1.00E-01-1.00E-01 0.2500 0.0000 0.5000 1 1.20133E+01 kpt; spin; max resid(k); each band: 4.73E-02 3.20E+00 2.25E-01 2.58E+00 1.21E-01 1.20E+01 3.92E+00 6.10E+00 -1.00E-01-1.00E-01 0.5000 0.0000 0.5000 1 1.11087E+01 kpt; spin; max resid(k); each band: 7.00E-02 2.26E-01 1.91E-01 7.42E+00 3.48E-01 1.11E+01 5.19E+00 3.10E+00 -1.00E-01-1.00E-01 -0.2500 0.0000 0.5000 1 1.20133E+01 kpt; spin; max resid(k); each band: 4.73E-02 3.20E+00 2.25E-01 2.58E+00 1.21E-01 1.20E+01 3.92E+00 6.10E+00 -1.00E-01-1.00E-01 0.0000 0.2500 0.5000 1 4.37787E+00 kpt; spin; max resid(k); each band: 1.36E-01 2.74E+00 1.59E+00 3.56E+00 5.01E-01 3.83E+00 1.27E+00 4.38E+00 -1.00E-01-1.00E-01 0.2500 0.2500 0.5000 1 7.95037E+00 kpt; spin; max resid(k); each band: 1.94E-01 2.56E+00 4.12E-01 3.44E+00 1.63E+00 1.35E+00 1.83E+00 7.95E+00 -1.00E-01-1.00E-01 0.5000 0.2500 0.5000 1 7.95037E+00 kpt; spin; max resid(k); each band: 1.94E-01 2.56E+00 4.12E-01 3.44E+00 1.63E+00 1.35E+00 1.83E+00 7.95E+00 -1.00E-01-1.00E-01 -0.2500 0.2500 0.5000 1 4.37787E+00 kpt; spin; max resid(k); each band: 1.36E-01 2.74E+00 1.59E+00 3.56E+00 5.01E-01 3.83E+00 1.27E+00 4.38E+00 -1.00E-01-1.00E-01 0.0000 0.5000 0.5000 1 4.65462E+00 kpt; spin; max resid(k); each band: 2.13E-01 1.44E+00 1.01E+00 2.49E+00 1.67E+00 4.65E+00 1.68E+00 9.35E-01 -1.00E-01-1.00E-01 0.2500 0.5000 0.5000 1 3.00597E+00 kpt; spin; max resid(k); each band: 5.00E-01 1.62E+00 8.47E-01 2.82E+00 1.19E+00 2.30E+00 3.01E+00 2.05E+00 -1.00E-01-1.00E-01 0.5000 0.5000 0.5000 1 4.65462E+00 kpt; spin; max resid(k); each band: 2.13E-01 1.44E+00 1.01E+00 2.49E+00 1.67E+00 4.65E+00 1.68E+00 9.35E-01 -1.00E-01-1.00E-01 -0.2500 0.5000 0.5000 1 3.00597E+00 kpt; spin; max resid(k); each band: 5.00E-01 1.62E+00 8.47E-01 2.82E+00 1.19E+00 2.30E+00 3.01E+00 2.05E+00 -1.00E-01-1.00E-01 0.0000 -0.2500 0.5000 1 4.37787E+00 kpt; spin; max resid(k); each band: 1.36E-01 2.74E+00 1.59E+00 3.56E+00 5.01E-01 3.83E+00 1.27E+00 4.38E+00 -1.00E-01-1.00E-01 0.2500 -0.2500 0.5000 1 4.37787E+00 kpt; spin; max resid(k); each band: 1.36E-01 2.74E+00 1.59E+00 3.56E+00 5.01E-01 3.83E+00 1.27E+00 4.38E+00 -1.00E-01-1.00E-01 0.5000 -0.2500 0.5000 1 7.95037E+00 kpt; spin; max resid(k); each band: 1.94E-01 2.56E+00 4.12E-01 3.44E+00 1.63E+00 1.35E+00 1.83E+00 7.95E+00 -1.00E-01-1.00E-01 -0.2500 -0.2500 0.5000 1 7.95037E+00 kpt; spin; max resid(k); each band: 1.94E-01 2.56E+00 4.12E-01 3.44E+00 1.63E+00 1.35E+00 1.83E+00 7.95E+00 -1.00E-01-1.00E-01 0.0000 0.0000 -0.2500 1 1.05644E+01 kpt; spin; max resid(k); each band: 1.66E+00 1.68E+00 2.32E+00 3.55E+00 9.53E+00 8.88E+00 1.06E+01 9.82E+00 -1.00E-01-1.00E-01 0.2500 0.0000 -0.2500 1 7.59240E+00 kpt; spin; max resid(k); each band: 1.67E+00 1.56E+00 1.15E+00 5.78E+00 3.03E+00 4.93E+00 4.25E+00 7.59E+00 -1.00E-01-1.00E-01 outwf : prtvol=0 or 1, do not print more k-points. Thirteen components of 2nd-order total energy (hartree) are 1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions kin0= 8.02614186E+00 eigvalue= 8.81561880E-01 local= 8.47178774E-01 4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs loc psp = -2.25445300E+01 Hartree= 1.46618438E+00 xc= -8.03953464E-01 note that "loc psp" includes a xc core correction that could be resolved 7,8,9: eventually, occupation + non-local contributions edocc= 2.29965332E+00 enl0= 3.83961723E-01 enl1= -5.35879657E+00 1-9 gives the relaxation energy (to be shifted if some occ is /=2.0) erelax= -1.48025981E+01 10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald fr.local= 1.24380042E+01 fr.nonlo= 2.61816128E+00 Ewald= 1.34612255E+00 13,14 Frozen wf xc core corrections (1) and (2) frxc 1 = -1.97324694E+00 frxc 2 = 9.07253828E-01 Resulting in : 2DEtotal= 0.5336968237E+00 Ha. Also 2DEtotal= 0.145226291335E+02 eV (2DErelax= -1.4802598073E+01 Ha. 2DEnonrelax= 1.5336294896E+01 Ha) ( non-var. 2DEtotal : 1.3846316220E+00 Ha) -------------------------------------------------------------------------------- Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.500000 Perturbation : displacement of atom 1 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. -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t90o_DS7_WFK - newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86 - newkpt: read input wf with ikpt,npw= 4 88, make ikpt,npw= 4 88 - newkpt: read input wf with ikpt,npw= 5 88, make ikpt,npw= 5 88 - newkpt: read input wf with ikpt,npw= 6 89, make ikpt,npw= 6 89 - newkpt: read input wf with ikpt,npw= 7 89, make ikpt,npw= 7 89 - newkpt: read input wf with ikpt,npw= 8 88, make ikpt,npw= 8 88 - newkpt: read input wf with ikpt,npw= 9 43, make ikpt,npw= 9 86 - newkpt: read input wf with ikpt,npw= 10 89, make ikpt,npw= 10 89 - newkpt: read input wf with ikpt,npw= 11 43, make ikpt,npw= 11 86 - newkpt: read input wf with ikpt,npw= 12 89, make ikpt,npw= 12 89 - newkpt: read input wf with ikpt,npw= 13 88, make ikpt,npw= 13 88 - newkpt: read input wf with ikpt,npw= 14 88, make ikpt,npw= 14 88 - newkpt: read input wf with ikpt,npw= 15 89, make ikpt,npw= 15 89 - newkpt: read input wf with ikpt,npw= 16 89, make ikpt,npw= 16 89 - newkpt: read input wf with ikpt,npw= 17 98, make ikpt,npw= 17 98 - newkpt: read input wf with ikpt,npw= 18 95, make ikpt,npw= 18 95 - newkpt: read input wf with ikpt,npw= 19 82, make ikpt,npw= 19 82 - newkpt: read input wf with ikpt,npw= 20 95, make ikpt,npw= 20 95 - newkpt: read input wf with ikpt,npw= 21 95, make ikpt,npw= 21 95 - newkpt: read input wf with ikpt,npw= 22 91, make ikpt,npw= 22 91 - newkpt: read input wf with ikpt,npw= 23 91, make ikpt,npw= 23 91 - newkpt: read input wf with ikpt,npw= 24 95, make ikpt,npw= 24 95 - newkpt: read input wf with ikpt,npw= 25 82, make ikpt,npw= 25 82 - newkpt: read input wf with ikpt,npw= 26 91, make ikpt,npw= 26 91 - newkpt: read input wf with ikpt,npw= 27 82, make ikpt,npw= 27 82 - newkpt: read input wf with ikpt,npw= 28 91, make ikpt,npw= 28 91 - newkpt: read input wf with ikpt,npw= 29 95, make ikpt,npw= 29 95 - newkpt: read input wf with ikpt,npw= 30 95, make ikpt,npw= 30 95 - newkpt: read input wf with ikpt,npw= 31 91, make ikpt,npw= 31 91 - newkpt: read input wf with ikpt,npw= 32 91, make ikpt,npw= 32 91 - newkpt: read input wf with ikpt,npw= 33 52, make ikpt,npw= 33 104 - newkpt: read input wf with ikpt,npw= 34 94, make ikpt,npw= 34 94 - newkpt: read input wf with ikpt,npw= 35 42, make ikpt,npw= 35 84 - newkpt: read input wf with ikpt,npw= 36 94, make ikpt,npw= 36 94 - newkpt: read input wf with ikpt,npw= 37 94, make ikpt,npw= 37 94 - newkpt: read input wf with ikpt,npw= 38 90, make ikpt,npw= 38 90 - newkpt: read input wf with ikpt,npw= 39 90, make ikpt,npw= 39 90 - newkpt: read input wf with ikpt,npw= 40 94, make ikpt,npw= 40 94 - newkpt: read input wf with ikpt,npw= 41 42, make ikpt,npw= 41 84 - newkpt: read input wf with ikpt,npw= 42 90, make ikpt,npw= 42 90 - newkpt: read input wf with ikpt,npw= 43 42, make ikpt,npw= 43 84 - newkpt: read input wf with ikpt,npw= 44 90, make ikpt,npw= 44 90 - newkpt: read input wf with ikpt,npw= 45 94, make ikpt,npw= 45 94 - newkpt: read input wf with ikpt,npw= 46 94, make ikpt,npw= 46 94 - newkpt: read input wf with ikpt,npw= 47 90, make ikpt,npw= 47 90 - newkpt: read input wf with ikpt,npw= 48 90, make ikpt,npw= 48 90 - newkpt: read input wf with ikpt,npw= 49 98, make ikpt,npw= 49 98 - newkpt: read input wf with ikpt,npw= 50 95, make ikpt,npw= 50 95 - newkpt : prtvol=0 or 1, do not print more k-points. -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t90o_DS7_WFK - newkpt: read input wf with ikpt,npw= 33 52, make ikpt,npw= 1 104 - newkpt: read input wf with ikpt,npw= 34 94, make ikpt,npw= 2 94 - newkpt: read input wf with ikpt,npw= 35 42, make ikpt,npw= 3 84 - newkpt: read input wf with ikpt,npw= 36 94, make ikpt,npw= 4 94 - newkpt: read input wf with ikpt,npw= 37 94, make ikpt,npw= 5 94 - newkpt: read input wf with ikpt,npw= 38 90, make ikpt,npw= 6 90 - newkpt: read input wf with ikpt,npw= 39 90, make ikpt,npw= 7 90 - newkpt: read input wf with ikpt,npw= 40 94, make ikpt,npw= 8 94 - newkpt: read input wf with ikpt,npw= 41 42, make ikpt,npw= 9 84 - newkpt: read input wf with ikpt,npw= 42 90, make ikpt,npw= 10 90 - newkpt: read input wf with ikpt,npw= 43 42, make ikpt,npw= 11 84 - newkpt: read input wf with ikpt,npw= 44 90, make ikpt,npw= 12 90 - newkpt: read input wf with ikpt,npw= 45 94, make ikpt,npw= 13 94 - newkpt: read input wf with ikpt,npw= 46 94, make ikpt,npw= 14 94 - newkpt: read input wf with ikpt,npw= 47 90, make ikpt,npw= 15 90 - newkpt: read input wf with ikpt,npw= 48 90, make ikpt,npw= 16 90 - newkpt: read input wf with ikpt,npw= 49 98, make ikpt,npw= 17 98 - newkpt: read input wf with ikpt,npw= 50 95, make ikpt,npw= 18 95 - newkpt: read input wf with ikpt,npw= 51 82, make ikpt,npw= 19 82 - newkpt: read input wf with ikpt,npw= 52 95, make ikpt,npw= 20 95 - newkpt: read input wf with ikpt,npw= 53 95, make ikpt,npw= 21 95 - newkpt: read input wf with ikpt,npw= 54 91, make ikpt,npw= 22 91 - newkpt: read input wf with ikpt,npw= 55 91, make ikpt,npw= 23 91 - newkpt: read input wf with ikpt,npw= 56 95, make ikpt,npw= 24 95 - newkpt: read input wf with ikpt,npw= 57 82, make ikpt,npw= 25 82 - newkpt: read input wf with ikpt,npw= 58 91, make ikpt,npw= 26 91 - newkpt: read input wf with ikpt,npw= 59 82, make ikpt,npw= 27 82 - newkpt: read input wf with ikpt,npw= 60 91, make ikpt,npw= 28 91 - newkpt: read input wf with ikpt,npw= 61 95, make ikpt,npw= 29 95 - newkpt: read input wf with ikpt,npw= 62 95, make ikpt,npw= 30 95 - newkpt: read input wf with ikpt,npw= 63 91, make ikpt,npw= 31 91 - newkpt: read input wf with ikpt,npw= 64 91, make ikpt,npw= 32 91 - newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 33 97 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 34 88 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 35 86 - newkpt: read input wf with ikpt,npw= 4 88, make ikpt,npw= 36 88 - newkpt: read input wf with ikpt,npw= 5 88, make ikpt,npw= 37 88 - newkpt: read input wf with ikpt,npw= 6 89, make ikpt,npw= 38 89 - newkpt: read input wf with ikpt,npw= 7 89, make ikpt,npw= 39 89 - newkpt: read input wf with ikpt,npw= 8 88, make ikpt,npw= 40 88 - newkpt: read input wf with ikpt,npw= 9 43, make ikpt,npw= 41 86 - newkpt: read input wf with ikpt,npw= 10 89, make ikpt,npw= 42 89 - newkpt: read input wf with ikpt,npw= 11 43, make ikpt,npw= 43 86 - newkpt: read input wf with ikpt,npw= 12 89, make ikpt,npw= 44 89 - newkpt: read input wf with ikpt,npw= 13 88, make ikpt,npw= 45 88 - newkpt: read input wf with ikpt,npw= 14 88, make ikpt,npw= 46 88 - newkpt: read input wf with ikpt,npw= 15 89, make ikpt,npw= 47 89 - newkpt: read input wf with ikpt,npw= 16 89, make ikpt,npw= 48 89 - newkpt: read input wf with ikpt,npw= 17 98, make ikpt,npw= 49 98 - newkpt: read input wf with ikpt,npw= 18 95, make ikpt,npw= 50 95 - newkpt : prtvol=0 or 1, do not print more k-points. dfpt_looppert : total number of electrons, from k and k+q fully or partially occupied states are 8.000000E+00 and 8.000000E+00. Initialisation of the first-order wave-functions : ireadwf= 0 P newkpt: treating 10 bands with npw= 104 for ikpt= 1 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 2 by node 0 P newkpt: treating 10 bands with npw= 84 for ikpt= 3 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 4 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 5 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 6 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 7 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 8 by node 0 P newkpt: treating 10 bands with npw= 84 for ikpt= 9 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 10 by node 0 P newkpt: treating 10 bands with npw= 84 for ikpt= 11 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 12 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 13 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 14 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 15 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 16 by node 0 P newkpt: treating 10 bands with npw= 98 for ikpt= 17 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 18 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 19 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 20 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 21 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 22 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 23 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 24 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 25 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 26 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 27 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 28 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 29 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 30 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 31 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 32 by node 0 P newkpt: treating 10 bands with npw= 97 for ikpt= 33 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 34 by node 0 P newkpt: treating 10 bands with npw= 86 for ikpt= 35 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 36 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 37 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 38 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 39 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 40 by node 0 P newkpt: treating 10 bands with npw= 86 for ikpt= 41 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 42 by node 0 P newkpt: treating 10 bands with npw= 86 for ikpt= 43 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 44 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 45 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 46 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 47 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 48 by node 0 P newkpt: treating 10 bands with npw= 98 for ikpt= 49 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 50 by node 0 newkpt: prtvol=0 or 1, do not print more k-points. scprqt: WARNING - nstep= 1 was not enough non-SCF iterations to converge; maximum residual= 3.157E+01 exceeds tolwfr= 1.000E-14 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 5.2586E+00; max= 3.1573E+01 0.0000 0.0000 0.0000 1 3.15731E+01 kpt; spin; max resid(k); each band: 4.96E+00 3.72E+00 1.50E+00 2.30E+00 2.30E+00 3.16E+01 2.54E+00 2.54E+00 -1.00E-01-1.00E-01 0.2500 0.0000 0.0000 1 2.30931E+01 kpt; spin; max resid(k); each band: 4.92E+00 4.22E+00 1.22E+00 4.12E+00 5.94E+00 1.29E+01 9.20E-01 2.31E+01 -1.00E-01-1.00E-01 0.5000 0.0000 0.0000 1 2.46130E+01 kpt; spin; max resid(k); each band: 6.92E+00 2.24E+00 8.01E+00 5.99E+00 2.24E+00 1.65E+00 5.57E-01 2.46E+01 -1.00E-01-1.00E-01 -0.2500 0.0000 0.0000 1 2.30931E+01 kpt; spin; max resid(k); each band: 4.92E+00 4.22E+00 1.22E+00 4.12E+00 5.94E+00 1.29E+01 9.20E-01 2.31E+01 -1.00E-01-1.00E-01 0.0000 0.2500 0.0000 1 2.30931E+01 kpt; spin; max resid(k); each band: 4.92E+00 4.22E+00 1.22E+00 4.12E+00 5.94E+00 1.29E+01 9.20E-01 2.31E+01 -1.00E-01-1.00E-01 0.2500 0.2500 0.0000 1 1.07512E+01 kpt; spin; max resid(k); each band: 4.69E+00 4.25E+00 2.76E+00 6.54E+00 3.62E+00 1.06E+01 1.08E+01 4.23E+00 -1.00E-01-1.00E-01 0.5000 0.2500 0.0000 1 1.07512E+01 kpt; spin; max resid(k); each band: 4.69E+00 4.25E+00 2.76E+00 6.54E+00 3.62E+00 1.06E+01 1.08E+01 4.23E+00 -1.00E-01-1.00E-01 -0.2500 0.2500 0.0000 1 2.30931E+01 kpt; spin; max resid(k); each band: 4.92E+00 4.22E+00 1.22E+00 4.12E+00 5.94E+00 1.29E+01 9.20E-01 2.31E+01 -1.00E-01-1.00E-01 0.0000 0.5000 0.0000 1 2.46130E+01 kpt; spin; max resid(k); each band: 6.92E+00 2.24E+00 8.01E+00 5.99E+00 2.24E+00 1.65E+00 5.57E-01 2.46E+01 -1.00E-01-1.00E-01 0.2500 0.5000 0.0000 1 1.07512E+01 kpt; spin; max resid(k); each band: 4.69E+00 4.25E+00 2.76E+00 6.54E+00 3.62E+00 1.06E+01 1.08E+01 4.23E+00 -1.00E-01-1.00E-01 0.5000 0.5000 0.0000 1 2.46130E+01 kpt; spin; max resid(k); each band: 6.92E+00 2.24E+00 8.01E+00 5.99E+00 2.24E+00 1.65E+00 5.57E-01 2.46E+01 -1.00E-01-1.00E-01 -0.2500 0.5000 0.0000 1 1.07512E+01 kpt; spin; max resid(k); each band: 4.69E+00 4.25E+00 2.76E+00 6.54E+00 3.62E+00 1.06E+01 1.08E+01 4.23E+00 -1.00E-01-1.00E-01 0.0000 -0.2500 0.0000 1 2.30931E+01 kpt; spin; max resid(k); each band: 4.92E+00 4.22E+00 1.22E+00 4.12E+00 5.94E+00 1.29E+01 9.20E-01 2.31E+01 -1.00E-01-1.00E-01 0.2500 -0.2500 0.0000 1 2.30931E+01 kpt; spin; max resid(k); each band: 4.92E+00 4.22E+00 1.22E+00 4.12E+00 5.94E+00 1.29E+01 9.20E-01 2.31E+01 -1.00E-01-1.00E-01 0.5000 -0.2500 0.0000 1 1.07512E+01 kpt; spin; max resid(k); each band: 4.69E+00 4.25E+00 2.76E+00 6.54E+00 3.62E+00 1.06E+01 1.08E+01 4.23E+00 -1.00E-01-1.00E-01 -0.2500 -0.2500 0.0000 1 1.07512E+01 kpt; spin; max resid(k); each band: 4.69E+00 4.25E+00 2.76E+00 6.54E+00 3.62E+00 1.06E+01 1.08E+01 4.23E+00 -1.00E-01-1.00E-01 0.0000 0.0000 0.2500 1 1.99820E+01 kpt; spin; max resid(k); each band: 4.67E+00 2.97E+00 3.58E+00 2.00E+01 4.70E+00 4.70E+00 4.71E+00 4.71E+00 -1.00E-01-1.00E-01 0.2500 0.0000 0.2500 1 1.79308E+01 kpt; spin; max resid(k); each band: 4.67E+00 3.08E+00 5.34E+00 3.32E+00 6.14E+00 1.79E+01 2.47E+00 1.51E+01 -1.00E-01-1.00E-01 0.5000 0.0000 0.2500 1 1.33006E+01 kpt; spin; max resid(k); each band: 2.25E+00 6.16E+00 5.21E+00 4.39E+00 8.56E+00 5.90E+00 1.80E+00 1.33E+01 -1.00E-01-1.00E-01 -0.2500 0.0000 0.2500 1 1.79308E+01 kpt; spin; max resid(k); each band: 4.67E+00 3.08E+00 5.34E+00 3.32E+00 6.14E+00 1.79E+01 2.47E+00 1.51E+01 -1.00E-01-1.00E-01 0.0000 0.2500 0.2500 1 1.79308E+01 kpt; spin; max resid(k); each band: 4.67E+00 3.08E+00 5.34E+00 3.32E+00 6.14E+00 1.79E+01 2.47E+00 1.51E+01 -1.00E-01-1.00E-01 0.2500 0.2500 0.2500 1 1.24805E+01 kpt; spin; max resid(k); each band: 4.55E+00 2.72E+00 2.48E+00 8.58E+00 6.64E+00 1.25E+01 7.03E+00 6.98E+00 -1.00E-01-1.00E-01 0.5000 0.2500 0.2500 1 1.24805E+01 kpt; spin; max resid(k); each band: 4.55E+00 2.72E+00 2.48E+00 8.58E+00 6.64E+00 1.25E+01 7.03E+00 6.98E+00 -1.00E-01-1.00E-01 -0.2500 0.2500 0.2500 1 1.79308E+01 kpt; spin; max resid(k); each band: 4.67E+00 3.08E+00 5.34E+00 3.32E+00 6.14E+00 1.79E+01 2.47E+00 1.51E+01 -1.00E-01-1.00E-01 0.0000 0.5000 0.2500 1 1.33006E+01 kpt; spin; max resid(k); each band: 2.25E+00 6.16E+00 5.21E+00 4.39E+00 8.56E+00 5.90E+00 1.80E+00 1.33E+01 -1.00E-01-1.00E-01 0.2500 0.5000 0.2500 1 1.24805E+01 kpt; spin; max resid(k); each band: 4.55E+00 2.72E+00 2.48E+00 8.58E+00 6.64E+00 1.25E+01 7.03E+00 6.98E+00 -1.00E-01-1.00E-01 0.5000 0.5000 0.2500 1 1.33006E+01 kpt; spin; max resid(k); each band: 2.25E+00 6.16E+00 5.21E+00 4.39E+00 8.56E+00 5.90E+00 1.80E+00 1.33E+01 -1.00E-01-1.00E-01 -0.2500 0.5000 0.2500 1 1.24805E+01 kpt; spin; max resid(k); each band: 4.55E+00 2.72E+00 2.48E+00 8.58E+00 6.64E+00 1.25E+01 7.03E+00 6.98E+00 -1.00E-01-1.00E-01 0.0000 -0.2500 0.2500 1 1.79308E+01 kpt; spin; max resid(k); each band: 4.67E+00 3.08E+00 5.34E+00 3.32E+00 6.14E+00 1.79E+01 2.47E+00 1.51E+01 -1.00E-01-1.00E-01 0.2500 -0.2500 0.2500 1 1.79308E+01 kpt; spin; max resid(k); each band: 4.67E+00 3.08E+00 5.34E+00 3.32E+00 6.14E+00 1.79E+01 2.47E+00 1.51E+01 -1.00E-01-1.00E-01 0.5000 -0.2500 0.2500 1 1.24805E+01 kpt; spin; max resid(k); each band: 4.55E+00 2.72E+00 2.48E+00 8.58E+00 6.64E+00 1.25E+01 7.03E+00 6.98E+00 -1.00E-01-1.00E-01 -0.2500 -0.2500 0.2500 1 1.24805E+01 kpt; spin; max resid(k); each band: 4.55E+00 2.72E+00 2.48E+00 8.58E+00 6.64E+00 1.25E+01 7.03E+00 6.98E+00 -1.00E-01-1.00E-01 0.0000 0.0000 0.5000 1 1.42050E+01 kpt; spin; max resid(k); each band: 1.39E+00 6.22E+00 3.36E+00 1.42E+01 1.02E+01 1.02E+01 4.41E+00 4.51E+00 -1.00E-01-1.00E-01 0.2500 0.0000 0.5000 1 1.02674E+01 kpt; spin; max resid(k); each band: 1.64E+00 6.26E+00 5.35E+00 8.49E+00 3.98E+00 1.03E+01 1.00E+01 1.67E+00 -1.00E-01-1.00E-01 0.5000 0.0000 0.5000 1 2.05796E+01 kpt; spin; max resid(k); each band: 1.89E+00 5.94E-01 3.61E+00 1.17E+01 5.57E+00 2.06E+01 1.31E+01 9.82E-01 -1.00E-01-1.00E-01 -0.2500 0.0000 0.5000 1 1.02674E+01 kpt; spin; max resid(k); each band: 1.64E+00 6.26E+00 5.35E+00 8.49E+00 3.98E+00 1.03E+01 1.00E+01 1.67E+00 -1.00E-01-1.00E-01 0.0000 0.2500 0.5000 1 1.02674E+01 kpt; spin; max resid(k); each band: 1.64E+00 6.26E+00 5.35E+00 8.49E+00 3.98E+00 1.03E+01 1.00E+01 1.67E+00 -1.00E-01-1.00E-01 0.2500 0.2500 0.5000 1 2.01559E+01 kpt; spin; max resid(k); each band: 2.33E+00 5.22E+00 3.03E+00 1.49E+00 6.75E+00 2.02E+01 1.27E+01 2.77E+00 -1.00E-01-1.00E-01 0.5000 0.2500 0.5000 1 2.01559E+01 kpt; spin; max resid(k); each band: 2.33E+00 5.22E+00 3.03E+00 1.49E+00 6.75E+00 2.02E+01 1.27E+01 2.77E+00 -1.00E-01-1.00E-01 -0.2500 0.2500 0.5000 1 1.02674E+01 kpt; spin; max resid(k); each band: 1.64E+00 6.26E+00 5.35E+00 8.49E+00 3.98E+00 1.03E+01 1.00E+01 1.67E+00 -1.00E-01-1.00E-01 0.0000 0.5000 0.5000 1 2.05796E+01 kpt; spin; max resid(k); each band: 1.89E+00 5.94E-01 3.61E+00 1.17E+01 5.57E+00 2.06E+01 1.31E+01 9.82E-01 -1.00E-01-1.00E-01 0.2500 0.5000 0.5000 1 2.01559E+01 kpt; spin; max resid(k); each band: 2.33E+00 5.22E+00 3.03E+00 1.49E+00 6.75E+00 2.02E+01 1.27E+01 2.77E+00 -1.00E-01-1.00E-01 0.5000 0.5000 0.5000 1 2.05796E+01 kpt; spin; max resid(k); each band: 1.89E+00 5.94E-01 3.61E+00 1.17E+01 5.57E+00 2.06E+01 1.31E+01 9.82E-01 -1.00E-01-1.00E-01 -0.2500 0.5000 0.5000 1 2.01559E+01 kpt; spin; max resid(k); each band: 2.33E+00 5.22E+00 3.03E+00 1.49E+00 6.75E+00 2.02E+01 1.27E+01 2.77E+00 -1.00E-01-1.00E-01 0.0000 -0.2500 0.5000 1 1.02674E+01 kpt; spin; max resid(k); each band: 1.64E+00 6.26E+00 5.35E+00 8.49E+00 3.98E+00 1.03E+01 1.00E+01 1.67E+00 -1.00E-01-1.00E-01 0.2500 -0.2500 0.5000 1 1.02674E+01 kpt; spin; max resid(k); each band: 1.64E+00 6.26E+00 5.35E+00 8.49E+00 3.98E+00 1.03E+01 1.00E+01 1.67E+00 -1.00E-01-1.00E-01 0.5000 -0.2500 0.5000 1 2.01559E+01 kpt; spin; max resid(k); each band: 2.33E+00 5.22E+00 3.03E+00 1.49E+00 6.75E+00 2.02E+01 1.27E+01 2.77E+00 -1.00E-01-1.00E-01 -0.2500 -0.2500 0.5000 1 2.01559E+01 kpt; spin; max resid(k); each band: 2.33E+00 5.22E+00 3.03E+00 1.49E+00 6.75E+00 2.02E+01 1.27E+01 2.77E+00 -1.00E-01-1.00E-01 0.0000 0.0000 -0.2500 1 1.99857E+01 kpt; spin; max resid(k); each band: 4.67E+00 2.97E+00 3.58E+00 2.00E+01 4.70E+00 4.70E+00 4.71E+00 4.71E+00 -1.00E-01-1.00E-01 0.2500 0.0000 -0.2500 1 1.79321E+01 kpt; spin; max resid(k); each band: 4.67E+00 3.08E+00 5.34E+00 3.32E+00 6.14E+00 1.79E+01 2.47E+00 1.51E+01 -1.00E-01-1.00E-01 outwf : prtvol=0 or 1, do not print more k-points. Thirteen components of 2nd-order total energy (hartree) are 1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions kin0= 2.53797390E+01 eigvalue= 2.61645447E+00 local= 2.01661415E+00 4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs loc psp = -2.62686743E+02 Hartree= 1.02739519E+02 xc= -6.37854181E+00 note that "loc psp" includes a xc core correction that could be resolved 7,8,9: eventually, occupation + non-local contributions edocc= 9.84183175E+00 enl0= 1.20597670E+00 enl1= -1.83630747E+01 1-9 gives the relaxation energy (to be shifted if some occ is /=2.0) erelax= -1.43628224E+02 10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald fr.local= 3.29837502E+01 fr.nonlo= 6.80566383E+00 Ewald= 1.25434837E+02 13,14 Frozen wf xc core corrections (1) and (2) frxc 1 = -5.13399757E+00 frxc 2 = 2.13159940E+00 Resulting in : 2DEtotal= 0.1859362888E+02 Ha. Also 2DEtotal= 0.505958372696E+03 eV (2DErelax= -1.4362822439E+02 Ha. 2DEnonrelax= 1.6222185327E+02 Ha) ( non-var. 2DEtotal : 2.1696944470E+01 Ha) -------------------------------------------------------------------------------- Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.500000 Perturbation : displacement of atom 2 along direction 1 The set of symmetries contains only one element for this perturbation. symkpt : not enough symmetry to change the number of k points. -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t90o_DS7_WFK - newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86 - newkpt: read input wf with ikpt,npw= 4 88, make ikpt,npw= 4 88 - newkpt: read input wf with ikpt,npw= 5 88, make ikpt,npw= 5 88 - newkpt: read input wf with ikpt,npw= 6 89, make ikpt,npw= 6 89 - newkpt: read input wf with ikpt,npw= 7 89, make ikpt,npw= 7 89 - newkpt: read input wf with ikpt,npw= 8 88, make ikpt,npw= 8 88 - newkpt: read input wf with ikpt,npw= 9 43, make ikpt,npw= 9 86 - newkpt: read input wf with ikpt,npw= 10 89, make ikpt,npw= 10 89 - newkpt: read input wf with ikpt,npw= 11 43, make ikpt,npw= 11 86 - newkpt: read input wf with ikpt,npw= 12 89, make ikpt,npw= 12 89 - newkpt: read input wf with ikpt,npw= 13 88, make ikpt,npw= 13 88 - newkpt: read input wf with ikpt,npw= 14 88, make ikpt,npw= 14 88 - newkpt: read input wf with ikpt,npw= 15 89, make ikpt,npw= 15 89 - newkpt: read input wf with ikpt,npw= 16 89, make ikpt,npw= 16 89 - newkpt: read input wf with ikpt,npw= 17 98, make ikpt,npw= 17 98 - newkpt: read input wf with ikpt,npw= 18 95, make ikpt,npw= 18 95 - newkpt: read input wf with ikpt,npw= 19 82, make ikpt,npw= 19 82 - newkpt: read input wf with ikpt,npw= 20 95, make ikpt,npw= 20 95 - newkpt: read input wf with ikpt,npw= 21 95, make ikpt,npw= 21 95 - newkpt: read input wf with ikpt,npw= 22 91, make ikpt,npw= 22 91 - newkpt: read input wf with ikpt,npw= 23 91, make ikpt,npw= 23 91 - newkpt: read input wf with ikpt,npw= 24 95, make ikpt,npw= 24 95 - newkpt: read input wf with ikpt,npw= 25 82, make ikpt,npw= 25 82 - newkpt: read input wf with ikpt,npw= 26 91, make ikpt,npw= 26 91 - newkpt: read input wf with ikpt,npw= 27 82, make ikpt,npw= 27 82 - newkpt: read input wf with ikpt,npw= 28 91, make ikpt,npw= 28 91 - newkpt: read input wf with ikpt,npw= 29 95, make ikpt,npw= 29 95 - newkpt: read input wf with ikpt,npw= 30 95, make ikpt,npw= 30 95 - newkpt: read input wf with ikpt,npw= 31 91, make ikpt,npw= 31 91 - newkpt: read input wf with ikpt,npw= 32 91, make ikpt,npw= 32 91 - newkpt: read input wf with ikpt,npw= 33 52, make ikpt,npw= 33 104 - newkpt: read input wf with ikpt,npw= 34 94, make ikpt,npw= 34 94 - newkpt: read input wf with ikpt,npw= 35 42, make ikpt,npw= 35 84 - newkpt: read input wf with ikpt,npw= 36 94, make ikpt,npw= 36 94 - newkpt: read input wf with ikpt,npw= 37 94, make ikpt,npw= 37 94 - newkpt: read input wf with ikpt,npw= 38 90, make ikpt,npw= 38 90 - newkpt: read input wf with ikpt,npw= 39 90, make ikpt,npw= 39 90 - newkpt: read input wf with ikpt,npw= 40 94, make ikpt,npw= 40 94 - newkpt: read input wf with ikpt,npw= 41 42, make ikpt,npw= 41 84 - newkpt: read input wf with ikpt,npw= 42 90, make ikpt,npw= 42 90 - newkpt: read input wf with ikpt,npw= 43 42, make ikpt,npw= 43 84 - newkpt: read input wf with ikpt,npw= 44 90, make ikpt,npw= 44 90 - newkpt: read input wf with ikpt,npw= 45 94, make ikpt,npw= 45 94 - newkpt: read input wf with ikpt,npw= 46 94, make ikpt,npw= 46 94 - newkpt: read input wf with ikpt,npw= 47 90, make ikpt,npw= 47 90 - newkpt: read input wf with ikpt,npw= 48 90, make ikpt,npw= 48 90 - newkpt: read input wf with ikpt,npw= 49 98, make ikpt,npw= 49 98 - newkpt: read input wf with ikpt,npw= 50 95, make ikpt,npw= 50 95 - newkpt : prtvol=0 or 1, do not print more k-points. -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t90o_DS7_WFK - newkpt: read input wf with ikpt,npw= 33 52, make ikpt,npw= 1 104 - newkpt: read input wf with ikpt,npw= 34 94, make ikpt,npw= 2 94 - newkpt: read input wf with ikpt,npw= 35 42, make ikpt,npw= 3 84 - newkpt: read input wf with ikpt,npw= 36 94, make ikpt,npw= 4 94 - newkpt: read input wf with ikpt,npw= 37 94, make ikpt,npw= 5 94 - newkpt: read input wf with ikpt,npw= 38 90, make ikpt,npw= 6 90 - newkpt: read input wf with ikpt,npw= 39 90, make ikpt,npw= 7 90 - newkpt: read input wf with ikpt,npw= 40 94, make ikpt,npw= 8 94 - newkpt: read input wf with ikpt,npw= 41 42, make ikpt,npw= 9 84 - newkpt: read input wf with ikpt,npw= 42 90, make ikpt,npw= 10 90 - newkpt: read input wf with ikpt,npw= 43 42, make ikpt,npw= 11 84 - newkpt: read input wf with ikpt,npw= 44 90, make ikpt,npw= 12 90 - newkpt: read input wf with ikpt,npw= 45 94, make ikpt,npw= 13 94 - newkpt: read input wf with ikpt,npw= 46 94, make ikpt,npw= 14 94 - newkpt: read input wf with ikpt,npw= 47 90, make ikpt,npw= 15 90 - newkpt: read input wf with ikpt,npw= 48 90, make ikpt,npw= 16 90 - newkpt: read input wf with ikpt,npw= 49 98, make ikpt,npw= 17 98 - newkpt: read input wf with ikpt,npw= 50 95, make ikpt,npw= 18 95 - newkpt: read input wf with ikpt,npw= 51 82, make ikpt,npw= 19 82 - newkpt: read input wf with ikpt,npw= 52 95, make ikpt,npw= 20 95 - newkpt: read input wf with ikpt,npw= 53 95, make ikpt,npw= 21 95 - newkpt: read input wf with ikpt,npw= 54 91, make ikpt,npw= 22 91 - newkpt: read input wf with ikpt,npw= 55 91, make ikpt,npw= 23 91 - newkpt: read input wf with ikpt,npw= 56 95, make ikpt,npw= 24 95 - newkpt: read input wf with ikpt,npw= 57 82, make ikpt,npw= 25 82 - newkpt: read input wf with ikpt,npw= 58 91, make ikpt,npw= 26 91 - newkpt: read input wf with ikpt,npw= 59 82, make ikpt,npw= 27 82 - newkpt: read input wf with ikpt,npw= 60 91, make ikpt,npw= 28 91 - newkpt: read input wf with ikpt,npw= 61 95, make ikpt,npw= 29 95 - newkpt: read input wf with ikpt,npw= 62 95, make ikpt,npw= 30 95 - newkpt: read input wf with ikpt,npw= 63 91, make ikpt,npw= 31 91 - newkpt: read input wf with ikpt,npw= 64 91, make ikpt,npw= 32 91 - newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 33 97 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 34 88 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 35 86 - newkpt: read input wf with ikpt,npw= 4 88, make ikpt,npw= 36 88 - newkpt: read input wf with ikpt,npw= 5 88, make ikpt,npw= 37 88 - newkpt: read input wf with ikpt,npw= 6 89, make ikpt,npw= 38 89 - newkpt: read input wf with ikpt,npw= 7 89, make ikpt,npw= 39 89 - newkpt: read input wf with ikpt,npw= 8 88, make ikpt,npw= 40 88 - newkpt: read input wf with ikpt,npw= 9 43, make ikpt,npw= 41 86 - newkpt: read input wf with ikpt,npw= 10 89, make ikpt,npw= 42 89 - newkpt: read input wf with ikpt,npw= 11 43, make ikpt,npw= 43 86 - newkpt: read input wf with ikpt,npw= 12 89, make ikpt,npw= 44 89 - newkpt: read input wf with ikpt,npw= 13 88, make ikpt,npw= 45 88 - newkpt: read input wf with ikpt,npw= 14 88, make ikpt,npw= 46 88 - newkpt: read input wf with ikpt,npw= 15 89, make ikpt,npw= 47 89 - newkpt: read input wf with ikpt,npw= 16 89, make ikpt,npw= 48 89 - newkpt: read input wf with ikpt,npw= 17 98, make ikpt,npw= 49 98 - newkpt: read input wf with ikpt,npw= 18 95, make ikpt,npw= 50 95 - newkpt : prtvol=0 or 1, do not print more k-points. dfpt_looppert : total number of electrons, from k and k+q fully or partially occupied states are 8.000000E+00 and 8.000000E+00. Initialisation of the first-order wave-functions : ireadwf= 0 P newkpt: treating 10 bands with npw= 104 for ikpt= 1 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 2 by node 0 P newkpt: treating 10 bands with npw= 84 for ikpt= 3 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 4 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 5 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 6 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 7 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 8 by node 0 P newkpt: treating 10 bands with npw= 84 for ikpt= 9 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 10 by node 0 P newkpt: treating 10 bands with npw= 84 for ikpt= 11 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 12 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 13 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 14 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 15 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 16 by node 0 P newkpt: treating 10 bands with npw= 98 for ikpt= 17 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 18 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 19 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 20 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 21 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 22 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 23 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 24 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 25 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 26 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 27 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 28 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 29 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 30 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 31 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 32 by node 0 P newkpt: treating 10 bands with npw= 97 for ikpt= 33 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 34 by node 0 P newkpt: treating 10 bands with npw= 86 for ikpt= 35 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 36 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 37 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 38 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 39 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 40 by node 0 P newkpt: treating 10 bands with npw= 86 for ikpt= 41 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 42 by node 0 P newkpt: treating 10 bands with npw= 86 for ikpt= 43 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 44 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 45 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 46 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 47 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 48 by node 0 P newkpt: treating 10 bands with npw= 98 for ikpt= 49 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 50 by node 0 newkpt: prtvol=0 or 1, do not print more k-points. scprqt: WARNING - nstep= 1 was not enough non-SCF iterations to converge; maximum residual= 1.964E+01 exceeds tolwfr= 1.000E-14 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 2.1333E+00; max= 1.9643E+01 0.0000 0.0000 0.0000 1 1.08751E+01 kpt; spin; max resid(k); each band: 1.65E+00 6.51E-02 3.93E+00 8.82E+00 9.82E+00 3.35E+00 9.34E+00 1.09E+01 -1.00E-01-1.00E-01 0.2500 0.0000 0.0000 1 4.62430E+00 kpt; spin; max resid(k); each band: 1.48E+00 4.59E-01 2.69E+00 2.11E+00 4.62E+00 3.75E+00 2.76E+00 2.87E+00 -1.00E-01-1.00E-01 0.5000 0.0000 0.0000 1 3.05079E+00 kpt; spin; max resid(k); each band: 1.22E+00 9.54E-01 2.32E+00 9.59E-01 2.49E+00 1.72E+00 6.37E-01 3.05E+00 -1.00E-01-1.00E-01 -0.2500 0.0000 0.0000 1 4.62430E+00 kpt; spin; max resid(k); each band: 1.48E+00 4.59E-01 2.69E+00 2.11E+00 4.62E+00 3.75E+00 2.76E+00 2.87E+00 -1.00E-01-1.00E-01 0.0000 0.2500 0.0000 1 8.71847E+00 kpt; spin; max resid(k); each band: 1.67E+00 1.38E-01 3.22E+00 4.54E+00 6.08E+00 5.27E-01 3.99E+00 8.72E+00 -1.00E-01-1.00E-01 0.2500 0.2500 0.0000 1 4.88354E+00 kpt; spin; max resid(k); each band: 1.47E+00 1.14E+00 1.86E+00 6.68E-01 3.79E+00 1.71E+00 2.86E+00 4.88E+00 -1.00E-01-1.00E-01 0.5000 0.2500 0.0000 1 3.43425E+00 kpt; spin; max resid(k); each band: 1.01E+00 1.27E+00 1.60E+00 1.79E+00 1.92E+00 2.65E+00 1.08E+00 3.43E+00 -1.00E-01-1.00E-01 -0.2500 0.2500 0.0000 1 4.62430E+00 kpt; spin; max resid(k); each band: 1.48E+00 4.59E-01 2.69E+00 2.11E+00 4.62E+00 3.75E+00 2.76E+00 2.87E+00 -1.00E-01-1.00E-01 0.0000 0.5000 0.0000 1 9.65142E+00 kpt; spin; max resid(k); each band: 2.57E+00 6.59E-01 3.46E-01 1.80E-01 7.95E+00 3.59E+00 2.12E+00 9.65E+00 -1.00E-01-1.00E-01 0.2500 0.5000 0.0000 1 4.88354E+00 kpt; spin; max resid(k); each band: 1.47E+00 1.14E+00 1.86E+00 6.68E-01 3.79E+00 1.71E+00 2.86E+00 4.88E+00 -1.00E-01-1.00E-01 0.5000 0.5000 0.0000 1 3.05079E+00 kpt; spin; max resid(k); each band: 1.22E+00 9.54E-01 2.32E+00 9.59E-01 2.49E+00 1.72E+00 6.37E-01 3.05E+00 -1.00E-01-1.00E-01 -0.2500 0.5000 0.0000 1 4.88354E+00 kpt; spin; max resid(k); each band: 1.47E+00 1.14E+00 1.86E+00 6.68E-01 3.79E+00 1.71E+00 2.86E+00 4.88E+00 -1.00E-01-1.00E-01 0.0000 -0.2500 0.0000 1 8.71847E+00 kpt; spin; max resid(k); each band: 1.67E+00 1.38E-01 3.22E+00 4.54E+00 6.08E+00 5.27E-01 3.99E+00 8.72E+00 -1.00E-01-1.00E-01 0.2500 -0.2500 0.0000 1 4.62430E+00 kpt; spin; max resid(k); each band: 1.48E+00 4.59E-01 2.69E+00 2.11E+00 4.62E+00 3.75E+00 2.76E+00 2.87E+00 -1.00E-01-1.00E-01 0.5000 -0.2500 0.0000 1 3.43425E+00 kpt; spin; max resid(k); each band: 1.01E+00 1.27E+00 1.60E+00 1.79E+00 1.92E+00 2.65E+00 1.08E+00 3.43E+00 -1.00E-01-1.00E-01 -0.2500 -0.2500 0.0000 1 4.88354E+00 kpt; spin; max resid(k); each band: 1.47E+00 1.14E+00 1.86E+00 6.68E-01 3.79E+00 1.71E+00 2.86E+00 4.88E+00 -1.00E-01-1.00E-01 0.0000 0.0000 0.2500 1 1.09362E+01 kpt; spin; max resid(k); each band: 1.66E+00 1.68E+00 2.32E+00 3.55E+00 8.56E+00 9.85E+00 9.45E+00 1.09E+01 -1.00E-01-1.00E-01 0.2500 0.0000 0.2500 1 4.04403E+00 kpt; spin; max resid(k); each band: 1.46E+00 1.40E+00 1.91E+00 2.31E+00 3.74E+00 4.04E+00 2.78E+00 3.32E+00 -1.00E-01-1.00E-01 0.5000 0.0000 0.2500 1 2.50134E+00 kpt; spin; max resid(k); each band: 9.84E-01 1.18E+00 1.61E+00 1.45E+00 2.33E+00 2.50E+00 7.35E-01 1.89E+00 -1.00E-01-1.00E-01 -0.2500 0.0000 0.2500 1 4.04403E+00 kpt; spin; max resid(k); each band: 1.46E+00 1.40E+00 1.91E+00 2.31E+00 3.74E+00 4.04E+00 2.78E+00 3.32E+00 -1.00E-01-1.00E-01 0.0000 0.2500 0.2500 1 7.59240E+00 kpt; spin; max resid(k); each band: 1.67E+00 1.56E+00 1.15E+00 5.78E+00 3.03E+00 4.93E+00 4.25E+00 7.59E+00 -1.00E-01-1.00E-01 0.2500 0.2500 0.2500 1 5.00138E+00 kpt; spin; max resid(k); each band: 1.45E+00 1.21E+00 1.86E+00 1.42E+00 1.78E+00 1.66E+00 4.49E+00 5.00E+00 -1.00E-01-1.00E-01 0.5000 0.2500 0.2500 1 3.02384E+00 kpt; spin; max resid(k); each band: 9.89E-01 1.10E+00 1.57E+00 1.98E+00 1.08E+00 2.25E+00 2.22E+00 3.02E+00 -1.00E-01-1.00E-01 -0.2500 0.2500 0.2500 1 4.04403E+00 kpt; spin; max resid(k); each band: 1.46E+00 1.40E+00 1.91E+00 2.31E+00 3.74E+00 4.04E+00 2.78E+00 3.32E+00 -1.00E-01-1.00E-01 0.0000 0.5000 0.2500 1 5.86029E+00 kpt; spin; max resid(k); each band: 6.09E-01 2.45E+00 1.18E+00 3.26E+00 4.80E+00 3.50E+00 2.41E+00 5.86E+00 -1.00E-01-1.00E-01 0.2500 0.5000 0.2500 1 5.00138E+00 kpt; spin; max resid(k); each band: 1.45E+00 1.21E+00 1.86E+00 1.42E+00 1.78E+00 1.66E+00 4.49E+00 5.00E+00 -1.00E-01-1.00E-01 0.5000 0.5000 0.2500 1 2.50134E+00 kpt; spin; max resid(k); each band: 9.84E-01 1.18E+00 1.61E+00 1.45E+00 2.33E+00 2.50E+00 7.35E-01 1.89E+00 -1.00E-01-1.00E-01 -0.2500 0.5000 0.2500 1 5.00138E+00 kpt; spin; max resid(k); each band: 1.45E+00 1.21E+00 1.86E+00 1.42E+00 1.78E+00 1.66E+00 4.49E+00 5.00E+00 -1.00E-01-1.00E-01 0.0000 -0.2500 0.2500 1 7.59240E+00 kpt; spin; max resid(k); each band: 1.67E+00 1.56E+00 1.15E+00 5.78E+00 3.03E+00 4.93E+00 4.25E+00 7.59E+00 -1.00E-01-1.00E-01 0.2500 -0.2500 0.2500 1 4.04403E+00 kpt; spin; max resid(k); each band: 1.46E+00 1.40E+00 1.91E+00 2.31E+00 3.74E+00 4.04E+00 2.78E+00 3.32E+00 -1.00E-01-1.00E-01 0.5000 -0.2500 0.2500 1 3.02384E+00 kpt; spin; max resid(k); each band: 9.89E-01 1.10E+00 1.57E+00 1.98E+00 1.08E+00 2.25E+00 2.22E+00 3.02E+00 -1.00E-01-1.00E-01 -0.2500 -0.2500 0.2500 1 5.00138E+00 kpt; spin; max resid(k); each band: 1.45E+00 1.21E+00 1.86E+00 1.42E+00 1.78E+00 1.66E+00 4.49E+00 5.00E+00 -1.00E-01-1.00E-01 0.0000 0.0000 0.5000 1 1.96426E+01 kpt; spin; max resid(k); each band: 3.36E+00 3.09E-02 5.89E+00 4.86E-02 1.87E+01 1.96E+01 4.44E-01 4.01E+00 -1.00E-01-1.00E-01 0.2500 0.0000 0.5000 1 4.37787E+00 kpt; spin; max resid(k); each band: 2.74E+00 1.36E-01 3.56E+00 1.59E+00 3.83E+00 5.01E-01 4.38E+00 1.27E+00 -1.00E-01-1.00E-01 0.5000 0.0000 0.5000 1 4.65462E+00 kpt; spin; max resid(k); each band: 1.44E+00 2.13E-01 2.49E+00 1.01E+00 4.65E+00 1.67E+00 9.35E-01 1.68E+00 -1.00E-01-1.00E-01 -0.2500 0.0000 0.5000 1 4.37787E+00 kpt; spin; max resid(k); each band: 2.74E+00 1.36E-01 3.56E+00 1.59E+00 3.83E+00 5.01E-01 4.38E+00 1.27E+00 -1.00E-01-1.00E-01 0.0000 0.2500 0.5000 1 1.20133E+01 kpt; spin; max resid(k); each band: 3.20E+00 4.73E-02 2.58E+00 2.25E-01 1.20E+01 1.21E-01 6.10E+00 3.92E+00 -1.00E-01-1.00E-01 0.2500 0.2500 0.5000 1 7.95037E+00 kpt; spin; max resid(k); each band: 2.56E+00 1.94E-01 3.44E+00 4.12E-01 1.35E+00 1.63E+00 7.95E+00 1.83E+00 -1.00E-01-1.00E-01 0.5000 0.2500 0.5000 1 3.00597E+00 kpt; spin; max resid(k); each band: 1.62E+00 5.00E-01 2.82E+00 8.47E-01 2.30E+00 1.19E+00 2.05E+00 3.01E+00 -1.00E-01-1.00E-01 -0.2500 0.2500 0.5000 1 4.37787E+00 kpt; spin; max resid(k); each band: 2.74E+00 1.36E-01 3.56E+00 1.59E+00 3.83E+00 5.01E-01 4.38E+00 1.27E+00 -1.00E-01-1.00E-01 0.0000 0.5000 0.5000 1 1.11087E+01 kpt; spin; max resid(k); each band: 2.26E-01 7.00E-02 7.42E+00 1.91E-01 1.11E+01 3.48E-01 3.10E+00 5.19E+00 -1.00E-01-1.00E-01 0.2500 0.5000 0.5000 1 7.95037E+00 kpt; spin; max resid(k); each band: 2.56E+00 1.94E-01 3.44E+00 4.12E-01 1.35E+00 1.63E+00 7.95E+00 1.83E+00 -1.00E-01-1.00E-01 0.5000 0.5000 0.5000 1 4.65462E+00 kpt; spin; max resid(k); each band: 1.44E+00 2.13E-01 2.49E+00 1.01E+00 4.65E+00 1.67E+00 9.35E-01 1.68E+00 -1.00E-01-1.00E-01 -0.2500 0.5000 0.5000 1 7.95037E+00 kpt; spin; max resid(k); each band: 2.56E+00 1.94E-01 3.44E+00 4.12E-01 1.35E+00 1.63E+00 7.95E+00 1.83E+00 -1.00E-01-1.00E-01 0.0000 -0.2500 0.5000 1 1.20133E+01 kpt; spin; max resid(k); each band: 3.20E+00 4.73E-02 2.58E+00 2.25E-01 1.20E+01 1.21E-01 6.10E+00 3.92E+00 -1.00E-01-1.00E-01 0.2500 -0.2500 0.5000 1 4.37787E+00 kpt; spin; max resid(k); each band: 2.74E+00 1.36E-01 3.56E+00 1.59E+00 3.83E+00 5.01E-01 4.38E+00 1.27E+00 -1.00E-01-1.00E-01 0.5000 -0.2500 0.5000 1 3.00597E+00 kpt; spin; max resid(k); each band: 1.62E+00 5.00E-01 2.82E+00 8.47E-01 2.30E+00 1.19E+00 2.05E+00 3.01E+00 -1.00E-01-1.00E-01 -0.2500 -0.2500 0.5000 1 7.95037E+00 kpt; spin; max resid(k); each band: 2.56E+00 1.94E-01 3.44E+00 4.12E-01 1.35E+00 1.63E+00 7.95E+00 1.83E+00 -1.00E-01-1.00E-01 0.0000 0.0000 -0.2500 1 1.09362E+01 kpt; spin; max resid(k); each band: 1.66E+00 1.68E+00 2.32E+00 3.55E+00 8.56E+00 9.85E+00 9.45E+00 1.09E+01 -1.00E-01-1.00E-01 0.2500 0.0000 -0.2500 1 4.04403E+00 kpt; spin; max resid(k); each band: 1.46E+00 1.40E+00 1.91E+00 2.31E+00 3.74E+00 4.04E+00 2.78E+00 3.32E+00 -1.00E-01-1.00E-01 outwf : prtvol=0 or 1, do not print more k-points. Thirteen components of 2nd-order total energy (hartree) are 1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions kin0= 7.99615127E+00 eigvalue= 8.72961044E-01 local= 8.61841689E-01 4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs loc psp = -2.25445299E+01 Hartree= 1.46618438E+00 xc= -8.03953304E-01 note that "loc psp" includes a xc core correction that could be resolved 7,8,9: eventually, occupation + non-local contributions edocc= 2.29965518E+00 enl0= 3.85591916E-01 enl1= -5.36408294E+00 1-9 gives the relaxation energy (to be shifted if some occ is /=2.0) erelax= -1.48301806E+01 10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald fr.local= 1.24380042E+01 fr.nonlo= 2.61816128E+00 Ewald= 1.34612255E+00 13,14 Frozen wf xc core corrections (1) and (2) frxc 1 = -1.97324700E+00 frxc 2 = 9.07253989E-01 Resulting in : 2DEtotal= 0.5061143509E+00 Ha. Also 2DEtotal= 0.137720718806E+02 eV (2DErelax= -1.4830180648E+01 Ha. 2DEnonrelax= 1.5336294999E+01 Ha) ( non-var. 2DEtotal : 1.3819885856E+00 Ha) -------------------------------------------------------------------------------- Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.500000 Perturbation : displacement of atom 2 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. -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t90o_DS7_WFK - newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86 - newkpt: read input wf with ikpt,npw= 4 88, make ikpt,npw= 4 88 - newkpt: read input wf with ikpt,npw= 5 88, make ikpt,npw= 5 88 - newkpt: read input wf with ikpt,npw= 6 89, make ikpt,npw= 6 89 - newkpt: read input wf with ikpt,npw= 7 89, make ikpt,npw= 7 89 - newkpt: read input wf with ikpt,npw= 8 88, make ikpt,npw= 8 88 - newkpt: read input wf with ikpt,npw= 9 43, make ikpt,npw= 9 86 - newkpt: read input wf with ikpt,npw= 10 89, make ikpt,npw= 10 89 - newkpt: read input wf with ikpt,npw= 11 43, make ikpt,npw= 11 86 - newkpt: read input wf with ikpt,npw= 12 89, make ikpt,npw= 12 89 - newkpt: read input wf with ikpt,npw= 13 88, make ikpt,npw= 13 88 - newkpt: read input wf with ikpt,npw= 14 88, make ikpt,npw= 14 88 - newkpt: read input wf with ikpt,npw= 15 89, make ikpt,npw= 15 89 - newkpt: read input wf with ikpt,npw= 16 89, make ikpt,npw= 16 89 - newkpt: read input wf with ikpt,npw= 17 98, make ikpt,npw= 17 98 - newkpt: read input wf with ikpt,npw= 18 95, make ikpt,npw= 18 95 - newkpt: read input wf with ikpt,npw= 19 82, make ikpt,npw= 19 82 - newkpt: read input wf with ikpt,npw= 20 95, make ikpt,npw= 20 95 - newkpt: read input wf with ikpt,npw= 21 95, make ikpt,npw= 21 95 - newkpt: read input wf with ikpt,npw= 22 91, make ikpt,npw= 22 91 - newkpt: read input wf with ikpt,npw= 23 91, make ikpt,npw= 23 91 - newkpt: read input wf with ikpt,npw= 24 95, make ikpt,npw= 24 95 - newkpt: read input wf with ikpt,npw= 25 82, make ikpt,npw= 25 82 - newkpt: read input wf with ikpt,npw= 26 91, make ikpt,npw= 26 91 - newkpt: read input wf with ikpt,npw= 27 82, make ikpt,npw= 27 82 - newkpt: read input wf with ikpt,npw= 28 91, make ikpt,npw= 28 91 - newkpt: read input wf with ikpt,npw= 29 95, make ikpt,npw= 29 95 - newkpt: read input wf with ikpt,npw= 30 95, make ikpt,npw= 30 95 - newkpt: read input wf with ikpt,npw= 31 91, make ikpt,npw= 31 91 - newkpt: read input wf with ikpt,npw= 32 91, make ikpt,npw= 32 91 - newkpt: read input wf with ikpt,npw= 33 52, make ikpt,npw= 33 104 - newkpt: read input wf with ikpt,npw= 34 94, make ikpt,npw= 34 94 - newkpt: read input wf with ikpt,npw= 35 42, make ikpt,npw= 35 84 - newkpt: read input wf with ikpt,npw= 36 94, make ikpt,npw= 36 94 - newkpt: read input wf with ikpt,npw= 37 94, make ikpt,npw= 37 94 - newkpt: read input wf with ikpt,npw= 38 90, make ikpt,npw= 38 90 - newkpt: read input wf with ikpt,npw= 39 90, make ikpt,npw= 39 90 - newkpt: read input wf with ikpt,npw= 40 94, make ikpt,npw= 40 94 - newkpt: read input wf with ikpt,npw= 41 42, make ikpt,npw= 41 84 - newkpt: read input wf with ikpt,npw= 42 90, make ikpt,npw= 42 90 - newkpt: read input wf with ikpt,npw= 43 42, make ikpt,npw= 43 84 - newkpt: read input wf with ikpt,npw= 44 90, make ikpt,npw= 44 90 - newkpt: read input wf with ikpt,npw= 45 94, make ikpt,npw= 45 94 - newkpt: read input wf with ikpt,npw= 46 94, make ikpt,npw= 46 94 - newkpt: read input wf with ikpt,npw= 47 90, make ikpt,npw= 47 90 - newkpt: read input wf with ikpt,npw= 48 90, make ikpt,npw= 48 90 - newkpt: read input wf with ikpt,npw= 49 98, make ikpt,npw= 49 98 - newkpt: read input wf with ikpt,npw= 50 95, make ikpt,npw= 50 95 - newkpt : prtvol=0 or 1, do not print more k-points. -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t90o_DS7_WFK - newkpt: read input wf with ikpt,npw= 33 52, make ikpt,npw= 1 104 - newkpt: read input wf with ikpt,npw= 34 94, make ikpt,npw= 2 94 - newkpt: read input wf with ikpt,npw= 35 42, make ikpt,npw= 3 84 - newkpt: read input wf with ikpt,npw= 36 94, make ikpt,npw= 4 94 - newkpt: read input wf with ikpt,npw= 37 94, make ikpt,npw= 5 94 - newkpt: read input wf with ikpt,npw= 38 90, make ikpt,npw= 6 90 - newkpt: read input wf with ikpt,npw= 39 90, make ikpt,npw= 7 90 - newkpt: read input wf with ikpt,npw= 40 94, make ikpt,npw= 8 94 - newkpt: read input wf with ikpt,npw= 41 42, make ikpt,npw= 9 84 - newkpt: read input wf with ikpt,npw= 42 90, make ikpt,npw= 10 90 - newkpt: read input wf with ikpt,npw= 43 42, make ikpt,npw= 11 84 - newkpt: read input wf with ikpt,npw= 44 90, make ikpt,npw= 12 90 - newkpt: read input wf with ikpt,npw= 45 94, make ikpt,npw= 13 94 - newkpt: read input wf with ikpt,npw= 46 94, make ikpt,npw= 14 94 - newkpt: read input wf with ikpt,npw= 47 90, make ikpt,npw= 15 90 - newkpt: read input wf with ikpt,npw= 48 90, make ikpt,npw= 16 90 - newkpt: read input wf with ikpt,npw= 49 98, make ikpt,npw= 17 98 - newkpt: read input wf with ikpt,npw= 50 95, make ikpt,npw= 18 95 - newkpt: read input wf with ikpt,npw= 51 82, make ikpt,npw= 19 82 - newkpt: read input wf with ikpt,npw= 52 95, make ikpt,npw= 20 95 - newkpt: read input wf with ikpt,npw= 53 95, make ikpt,npw= 21 95 - newkpt: read input wf with ikpt,npw= 54 91, make ikpt,npw= 22 91 - newkpt: read input wf with ikpt,npw= 55 91, make ikpt,npw= 23 91 - newkpt: read input wf with ikpt,npw= 56 95, make ikpt,npw= 24 95 - newkpt: read input wf with ikpt,npw= 57 82, make ikpt,npw= 25 82 - newkpt: read input wf with ikpt,npw= 58 91, make ikpt,npw= 26 91 - newkpt: read input wf with ikpt,npw= 59 82, make ikpt,npw= 27 82 - newkpt: read input wf with ikpt,npw= 60 91, make ikpt,npw= 28 91 - newkpt: read input wf with ikpt,npw= 61 95, make ikpt,npw= 29 95 - newkpt: read input wf with ikpt,npw= 62 95, make ikpt,npw= 30 95 - newkpt: read input wf with ikpt,npw= 63 91, make ikpt,npw= 31 91 - newkpt: read input wf with ikpt,npw= 64 91, make ikpt,npw= 32 91 - newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 33 97 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 34 88 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 35 86 - newkpt: read input wf with ikpt,npw= 4 88, make ikpt,npw= 36 88 - newkpt: read input wf with ikpt,npw= 5 88, make ikpt,npw= 37 88 - newkpt: read input wf with ikpt,npw= 6 89, make ikpt,npw= 38 89 - newkpt: read input wf with ikpt,npw= 7 89, make ikpt,npw= 39 89 - newkpt: read input wf with ikpt,npw= 8 88, make ikpt,npw= 40 88 - newkpt: read input wf with ikpt,npw= 9 43, make ikpt,npw= 41 86 - newkpt: read input wf with ikpt,npw= 10 89, make ikpt,npw= 42 89 - newkpt: read input wf with ikpt,npw= 11 43, make ikpt,npw= 43 86 - newkpt: read input wf with ikpt,npw= 12 89, make ikpt,npw= 44 89 - newkpt: read input wf with ikpt,npw= 13 88, make ikpt,npw= 45 88 - newkpt: read input wf with ikpt,npw= 14 88, make ikpt,npw= 46 88 - newkpt: read input wf with ikpt,npw= 15 89, make ikpt,npw= 47 89 - newkpt: read input wf with ikpt,npw= 16 89, make ikpt,npw= 48 89 - newkpt: read input wf with ikpt,npw= 17 98, make ikpt,npw= 49 98 - newkpt: read input wf with ikpt,npw= 18 95, make ikpt,npw= 50 95 - newkpt : prtvol=0 or 1, do not print more k-points. dfpt_looppert : total number of electrons, from k and k+q fully or partially occupied states are 8.000000E+00 and 8.000000E+00. Initialisation of the first-order wave-functions : ireadwf= 0 P newkpt: treating 10 bands with npw= 104 for ikpt= 1 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 2 by node 0 P newkpt: treating 10 bands with npw= 84 for ikpt= 3 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 4 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 5 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 6 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 7 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 8 by node 0 P newkpt: treating 10 bands with npw= 84 for ikpt= 9 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 10 by node 0 P newkpt: treating 10 bands with npw= 84 for ikpt= 11 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 12 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 13 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 14 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 15 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 16 by node 0 P newkpt: treating 10 bands with npw= 98 for ikpt= 17 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 18 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 19 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 20 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 21 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 22 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 23 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 24 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 25 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 26 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 27 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 28 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 29 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 30 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 31 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 32 by node 0 P newkpt: treating 10 bands with npw= 97 for ikpt= 33 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 34 by node 0 P newkpt: treating 10 bands with npw= 86 for ikpt= 35 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 36 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 37 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 38 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 39 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 40 by node 0 P newkpt: treating 10 bands with npw= 86 for ikpt= 41 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 42 by node 0 P newkpt: treating 10 bands with npw= 86 for ikpt= 43 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 44 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 45 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 46 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 47 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 48 by node 0 P newkpt: treating 10 bands with npw= 98 for ikpt= 49 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 50 by node 0 newkpt: prtvol=0 or 1, do not print more k-points. scprqt: WARNING - nstep= 1 was not enough non-SCF iterations to converge; maximum residual= 1.940E+01 exceeds tolwfr= 1.000E-14 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 2.1333E+00; max= 1.9397E+01 0.0000 0.0000 0.0000 1 1.04919E+01 kpt; spin; max resid(k); each band: 1.65E+00 6.51E-02 3.93E+00 9.57E+00 9.07E+00 3.35E+00 1.05E+01 9.73E+00 -1.00E-01-1.00E-01 0.2500 0.0000 0.0000 1 8.71847E+00 kpt; spin; max resid(k); each band: 1.67E+00 1.38E-01 3.22E+00 4.54E+00 6.08E+00 5.27E-01 3.99E+00 8.72E+00 -1.00E-01-1.00E-01 0.5000 0.0000 0.0000 1 9.65142E+00 kpt; spin; max resid(k); each band: 2.57E+00 6.59E-01 3.46E-01 1.80E-01 7.95E+00 3.59E+00 2.12E+00 9.65E+00 -1.00E-01-1.00E-01 -0.2500 0.0000 0.0000 1 8.71847E+00 kpt; spin; max resid(k); each band: 1.67E+00 1.38E-01 3.22E+00 4.54E+00 6.08E+00 5.27E-01 3.99E+00 8.72E+00 -1.00E-01-1.00E-01 0.0000 0.2500 0.0000 1 4.62430E+00 kpt; spin; max resid(k); each band: 1.48E+00 4.59E-01 2.69E+00 2.11E+00 4.62E+00 3.75E+00 2.76E+00 2.87E+00 -1.00E-01-1.00E-01 0.2500 0.2500 0.0000 1 4.88354E+00 kpt; spin; max resid(k); each band: 1.47E+00 1.14E+00 1.86E+00 6.68E-01 3.79E+00 1.71E+00 2.86E+00 4.88E+00 -1.00E-01-1.00E-01 0.5000 0.2500 0.0000 1 4.88354E+00 kpt; spin; max resid(k); each band: 1.47E+00 1.14E+00 1.86E+00 6.68E-01 3.79E+00 1.71E+00 2.86E+00 4.88E+00 -1.00E-01-1.00E-01 -0.2500 0.2500 0.0000 1 4.62430E+00 kpt; spin; max resid(k); each band: 1.48E+00 4.59E-01 2.69E+00 2.11E+00 4.62E+00 3.75E+00 2.76E+00 2.87E+00 -1.00E-01-1.00E-01 0.0000 0.5000 0.0000 1 3.05079E+00 kpt; spin; max resid(k); each band: 1.22E+00 9.54E-01 2.32E+00 9.59E-01 2.49E+00 1.72E+00 6.37E-01 3.05E+00 -1.00E-01-1.00E-01 0.2500 0.5000 0.0000 1 3.43425E+00 kpt; spin; max resid(k); each band: 1.01E+00 1.27E+00 1.60E+00 1.79E+00 1.92E+00 2.65E+00 1.08E+00 3.43E+00 -1.00E-01-1.00E-01 0.5000 0.5000 0.0000 1 3.05079E+00 kpt; spin; max resid(k); each band: 1.22E+00 9.54E-01 2.32E+00 9.59E-01 2.49E+00 1.72E+00 6.37E-01 3.05E+00 -1.00E-01-1.00E-01 -0.2500 0.5000 0.0000 1 3.43425E+00 kpt; spin; max resid(k); each band: 1.01E+00 1.27E+00 1.60E+00 1.79E+00 1.92E+00 2.65E+00 1.08E+00 3.43E+00 -1.00E-01-1.00E-01 0.0000 -0.2500 0.0000 1 4.62430E+00 kpt; spin; max resid(k); each band: 1.48E+00 4.59E-01 2.69E+00 2.11E+00 4.62E+00 3.75E+00 2.76E+00 2.87E+00 -1.00E-01-1.00E-01 0.2500 -0.2500 0.0000 1 4.62430E+00 kpt; spin; max resid(k); each band: 1.48E+00 4.59E-01 2.69E+00 2.11E+00 4.62E+00 3.75E+00 2.76E+00 2.87E+00 -1.00E-01-1.00E-01 0.5000 -0.2500 0.0000 1 4.88354E+00 kpt; spin; max resid(k); each band: 1.47E+00 1.14E+00 1.86E+00 6.68E-01 3.79E+00 1.71E+00 2.86E+00 4.88E+00 -1.00E-01-1.00E-01 -0.2500 -0.2500 0.0000 1 4.88354E+00 kpt; spin; max resid(k); each band: 1.47E+00 1.14E+00 1.86E+00 6.68E-01 3.79E+00 1.71E+00 2.86E+00 4.88E+00 -1.00E-01-1.00E-01 0.0000 0.0000 0.2500 1 1.05644E+01 kpt; spin; max resid(k); each band: 1.66E+00 1.68E+00 2.32E+00 3.55E+00 9.53E+00 8.88E+00 1.06E+01 9.82E+00 -1.00E-01-1.00E-01 0.2500 0.0000 0.2500 1 7.59240E+00 kpt; spin; max resid(k); each band: 1.67E+00 1.56E+00 1.15E+00 5.78E+00 3.03E+00 4.93E+00 4.25E+00 7.59E+00 -1.00E-01-1.00E-01 0.5000 0.0000 0.2500 1 5.86029E+00 kpt; spin; max resid(k); each band: 6.09E-01 2.45E+00 1.18E+00 3.26E+00 4.80E+00 3.50E+00 2.41E+00 5.86E+00 -1.00E-01-1.00E-01 -0.2500 0.0000 0.2500 1 7.59240E+00 kpt; spin; max resid(k); each band: 1.67E+00 1.56E+00 1.15E+00 5.78E+00 3.03E+00 4.93E+00 4.25E+00 7.59E+00 -1.00E-01-1.00E-01 0.0000 0.2500 0.2500 1 4.04403E+00 kpt; spin; max resid(k); each band: 1.46E+00 1.40E+00 1.91E+00 2.31E+00 3.74E+00 4.04E+00 2.78E+00 3.32E+00 -1.00E-01-1.00E-01 0.2500 0.2500 0.2500 1 5.00138E+00 kpt; spin; max resid(k); each band: 1.45E+00 1.21E+00 1.86E+00 1.42E+00 1.78E+00 1.66E+00 4.49E+00 5.00E+00 -1.00E-01-1.00E-01 0.5000 0.2500 0.2500 1 5.00138E+00 kpt; spin; max resid(k); each band: 1.45E+00 1.21E+00 1.86E+00 1.42E+00 1.78E+00 1.66E+00 4.49E+00 5.00E+00 -1.00E-01-1.00E-01 -0.2500 0.2500 0.2500 1 4.04403E+00 kpt; spin; max resid(k); each band: 1.46E+00 1.40E+00 1.91E+00 2.31E+00 3.74E+00 4.04E+00 2.78E+00 3.32E+00 -1.00E-01-1.00E-01 0.0000 0.5000 0.2500 1 2.50134E+00 kpt; spin; max resid(k); each band: 9.84E-01 1.18E+00 1.61E+00 1.45E+00 2.33E+00 2.50E+00 7.35E-01 1.89E+00 -1.00E-01-1.00E-01 0.2500 0.5000 0.2500 1 3.02384E+00 kpt; spin; max resid(k); each band: 9.89E-01 1.10E+00 1.57E+00 1.98E+00 1.08E+00 2.25E+00 2.22E+00 3.02E+00 -1.00E-01-1.00E-01 0.5000 0.5000 0.2500 1 2.50134E+00 kpt; spin; max resid(k); each band: 9.84E-01 1.18E+00 1.61E+00 1.45E+00 2.33E+00 2.50E+00 7.35E-01 1.89E+00 -1.00E-01-1.00E-01 -0.2500 0.5000 0.2500 1 3.02384E+00 kpt; spin; max resid(k); each band: 9.89E-01 1.10E+00 1.57E+00 1.98E+00 1.08E+00 2.25E+00 2.22E+00 3.02E+00 -1.00E-01-1.00E-01 0.0000 -0.2500 0.2500 1 4.04403E+00 kpt; spin; max resid(k); each band: 1.46E+00 1.40E+00 1.91E+00 2.31E+00 3.74E+00 4.04E+00 2.78E+00 3.32E+00 -1.00E-01-1.00E-01 0.2500 -0.2500 0.2500 1 4.04403E+00 kpt; spin; max resid(k); each band: 1.46E+00 1.40E+00 1.91E+00 2.31E+00 3.74E+00 4.04E+00 2.78E+00 3.32E+00 -1.00E-01-1.00E-01 0.5000 -0.2500 0.2500 1 5.00138E+00 kpt; spin; max resid(k); each band: 1.45E+00 1.21E+00 1.86E+00 1.42E+00 1.78E+00 1.66E+00 4.49E+00 5.00E+00 -1.00E-01-1.00E-01 -0.2500 -0.2500 0.2500 1 5.00138E+00 kpt; spin; max resid(k); each band: 1.45E+00 1.21E+00 1.86E+00 1.42E+00 1.78E+00 1.66E+00 4.49E+00 5.00E+00 -1.00E-01-1.00E-01 0.0000 0.0000 0.5000 1 1.93974E+01 kpt; spin; max resid(k); each band: 3.36E+00 3.09E-02 5.89E+00 4.86E-02 1.94E+01 1.89E+01 3.12E+00 1.34E+00 -1.00E-01-1.00E-01 0.2500 0.0000 0.5000 1 1.20133E+01 kpt; spin; max resid(k); each band: 3.20E+00 4.73E-02 2.58E+00 2.25E-01 1.20E+01 1.21E-01 6.10E+00 3.92E+00 -1.00E-01-1.00E-01 0.5000 0.0000 0.5000 1 1.11087E+01 kpt; spin; max resid(k); each band: 2.26E-01 7.00E-02 7.42E+00 1.91E-01 1.11E+01 3.48E-01 3.10E+00 5.19E+00 -1.00E-01-1.00E-01 -0.2500 0.0000 0.5000 1 1.20133E+01 kpt; spin; max resid(k); each band: 3.20E+00 4.73E-02 2.58E+00 2.25E-01 1.20E+01 1.21E-01 6.10E+00 3.92E+00 -1.00E-01-1.00E-01 0.0000 0.2500 0.5000 1 4.37787E+00 kpt; spin; max resid(k); each band: 2.74E+00 1.36E-01 3.56E+00 1.59E+00 3.83E+00 5.01E-01 4.38E+00 1.27E+00 -1.00E-01-1.00E-01 0.2500 0.2500 0.5000 1 7.95037E+00 kpt; spin; max resid(k); each band: 2.56E+00 1.94E-01 3.44E+00 4.12E-01 1.35E+00 1.63E+00 7.95E+00 1.83E+00 -1.00E-01-1.00E-01 0.5000 0.2500 0.5000 1 7.95037E+00 kpt; spin; max resid(k); each band: 2.56E+00 1.94E-01 3.44E+00 4.12E-01 1.35E+00 1.63E+00 7.95E+00 1.83E+00 -1.00E-01-1.00E-01 -0.2500 0.2500 0.5000 1 4.37787E+00 kpt; spin; max resid(k); each band: 2.74E+00 1.36E-01 3.56E+00 1.59E+00 3.83E+00 5.01E-01 4.38E+00 1.27E+00 -1.00E-01-1.00E-01 0.0000 0.5000 0.5000 1 4.65462E+00 kpt; spin; max resid(k); each band: 1.44E+00 2.13E-01 2.49E+00 1.01E+00 4.65E+00 1.67E+00 9.35E-01 1.68E+00 -1.00E-01-1.00E-01 0.2500 0.5000 0.5000 1 3.00597E+00 kpt; spin; max resid(k); each band: 1.62E+00 5.00E-01 2.82E+00 8.47E-01 2.30E+00 1.19E+00 2.05E+00 3.01E+00 -1.00E-01-1.00E-01 0.5000 0.5000 0.5000 1 4.65462E+00 kpt; spin; max resid(k); each band: 1.44E+00 2.13E-01 2.49E+00 1.01E+00 4.65E+00 1.67E+00 9.35E-01 1.68E+00 -1.00E-01-1.00E-01 -0.2500 0.5000 0.5000 1 3.00597E+00 kpt; spin; max resid(k); each band: 1.62E+00 5.00E-01 2.82E+00 8.47E-01 2.30E+00 1.19E+00 2.05E+00 3.01E+00 -1.00E-01-1.00E-01 0.0000 -0.2500 0.5000 1 4.37787E+00 kpt; spin; max resid(k); each band: 2.74E+00 1.36E-01 3.56E+00 1.59E+00 3.83E+00 5.01E-01 4.38E+00 1.27E+00 -1.00E-01-1.00E-01 0.2500 -0.2500 0.5000 1 4.37787E+00 kpt; spin; max resid(k); each band: 2.74E+00 1.36E-01 3.56E+00 1.59E+00 3.83E+00 5.01E-01 4.38E+00 1.27E+00 -1.00E-01-1.00E-01 0.5000 -0.2500 0.5000 1 7.95037E+00 kpt; spin; max resid(k); each band: 2.56E+00 1.94E-01 3.44E+00 4.12E-01 1.35E+00 1.63E+00 7.95E+00 1.83E+00 -1.00E-01-1.00E-01 -0.2500 -0.2500 0.5000 1 7.95037E+00 kpt; spin; max resid(k); each band: 2.56E+00 1.94E-01 3.44E+00 4.12E-01 1.35E+00 1.63E+00 7.95E+00 1.83E+00 -1.00E-01-1.00E-01 0.0000 0.0000 -0.2500 1 1.05644E+01 kpt; spin; max resid(k); each band: 1.66E+00 1.68E+00 2.32E+00 3.55E+00 9.53E+00 8.88E+00 1.06E+01 9.82E+00 -1.00E-01-1.00E-01 0.2500 0.0000 -0.2500 1 7.59240E+00 kpt; spin; max resid(k); each band: 1.67E+00 1.56E+00 1.15E+00 5.78E+00 3.03E+00 4.93E+00 4.25E+00 7.59E+00 -1.00E-01-1.00E-01 outwf : prtvol=0 or 1, do not print more k-points. Thirteen components of 2nd-order total energy (hartree) are 1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions kin0= 7.99615227E+00 eigvalue= 8.72962159E-01 local= 8.61839084E-01 4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs loc psp = -2.25445299E+01 Hartree= 1.46618440E+00 xc= -8.03953315E-01 note that "loc psp" includes a xc core correction that could be resolved 7,8,9: eventually, occupation + non-local contributions edocc= 2.29965333E+00 enl0= 3.85594246E-01 enl1= -5.36408466E+00 1-9 gives the relaxation energy (to be shifted if some occ is /=2.0) erelax= -1.48301824E+01 10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald fr.local= 1.24380042E+01 fr.nonlo= 2.61816128E+00 Ewald= 1.34612255E+00 13,14 Frozen wf xc core corrections (1) and (2) frxc 1 = -1.97324700E+00 frxc 2 = 9.07253989E-01 Resulting in : 2DEtotal= 0.5061126035E+00 Ha. Also 2DEtotal= 0.137720243313E+02 eV (2DErelax= -1.4830182396E+01 Ha. 2DEnonrelax= 1.5336294999E+01 Ha) ( non-var. 2DEtotal : 1.3819877119E+00 Ha) -------------------------------------------------------------------------------- Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.500000 Perturbation : displacement of atom 2 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. -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t90o_DS7_WFK - newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86 - newkpt: read input wf with ikpt,npw= 4 88, make ikpt,npw= 4 88 - newkpt: read input wf with ikpt,npw= 5 88, make ikpt,npw= 5 88 - newkpt: read input wf with ikpt,npw= 6 89, make ikpt,npw= 6 89 - newkpt: read input wf with ikpt,npw= 7 89, make ikpt,npw= 7 89 - newkpt: read input wf with ikpt,npw= 8 88, make ikpt,npw= 8 88 - newkpt: read input wf with ikpt,npw= 9 43, make ikpt,npw= 9 86 - newkpt: read input wf with ikpt,npw= 10 89, make ikpt,npw= 10 89 - newkpt: read input wf with ikpt,npw= 11 43, make ikpt,npw= 11 86 - newkpt: read input wf with ikpt,npw= 12 89, make ikpt,npw= 12 89 - newkpt: read input wf with ikpt,npw= 13 88, make ikpt,npw= 13 88 - newkpt: read input wf with ikpt,npw= 14 88, make ikpt,npw= 14 88 - newkpt: read input wf with ikpt,npw= 15 89, make ikpt,npw= 15 89 - newkpt: read input wf with ikpt,npw= 16 89, make ikpt,npw= 16 89 - newkpt: read input wf with ikpt,npw= 17 98, make ikpt,npw= 17 98 - newkpt: read input wf with ikpt,npw= 18 95, make ikpt,npw= 18 95 - newkpt: read input wf with ikpt,npw= 19 82, make ikpt,npw= 19 82 - newkpt: read input wf with ikpt,npw= 20 95, make ikpt,npw= 20 95 - newkpt: read input wf with ikpt,npw= 21 95, make ikpt,npw= 21 95 - newkpt: read input wf with ikpt,npw= 22 91, make ikpt,npw= 22 91 - newkpt: read input wf with ikpt,npw= 23 91, make ikpt,npw= 23 91 - newkpt: read input wf with ikpt,npw= 24 95, make ikpt,npw= 24 95 - newkpt: read input wf with ikpt,npw= 25 82, make ikpt,npw= 25 82 - newkpt: read input wf with ikpt,npw= 26 91, make ikpt,npw= 26 91 - newkpt: read input wf with ikpt,npw= 27 82, make ikpt,npw= 27 82 - newkpt: read input wf with ikpt,npw= 28 91, make ikpt,npw= 28 91 - newkpt: read input wf with ikpt,npw= 29 95, make ikpt,npw= 29 95 - newkpt: read input wf with ikpt,npw= 30 95, make ikpt,npw= 30 95 - newkpt: read input wf with ikpt,npw= 31 91, make ikpt,npw= 31 91 - newkpt: read input wf with ikpt,npw= 32 91, make ikpt,npw= 32 91 - newkpt: read input wf with ikpt,npw= 33 52, make ikpt,npw= 33 104 - newkpt: read input wf with ikpt,npw= 34 94, make ikpt,npw= 34 94 - newkpt: read input wf with ikpt,npw= 35 42, make ikpt,npw= 35 84 - newkpt: read input wf with ikpt,npw= 36 94, make ikpt,npw= 36 94 - newkpt: read input wf with ikpt,npw= 37 94, make ikpt,npw= 37 94 - newkpt: read input wf with ikpt,npw= 38 90, make ikpt,npw= 38 90 - newkpt: read input wf with ikpt,npw= 39 90, make ikpt,npw= 39 90 - newkpt: read input wf with ikpt,npw= 40 94, make ikpt,npw= 40 94 - newkpt: read input wf with ikpt,npw= 41 42, make ikpt,npw= 41 84 - newkpt: read input wf with ikpt,npw= 42 90, make ikpt,npw= 42 90 - newkpt: read input wf with ikpt,npw= 43 42, make ikpt,npw= 43 84 - newkpt: read input wf with ikpt,npw= 44 90, make ikpt,npw= 44 90 - newkpt: read input wf with ikpt,npw= 45 94, make ikpt,npw= 45 94 - newkpt: read input wf with ikpt,npw= 46 94, make ikpt,npw= 46 94 - newkpt: read input wf with ikpt,npw= 47 90, make ikpt,npw= 47 90 - newkpt: read input wf with ikpt,npw= 48 90, make ikpt,npw= 48 90 - newkpt: read input wf with ikpt,npw= 49 98, make ikpt,npw= 49 98 - newkpt: read input wf with ikpt,npw= 50 95, make ikpt,npw= 50 95 - newkpt : prtvol=0 or 1, do not print more k-points. -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t90o_DS7_WFK - newkpt: read input wf with ikpt,npw= 33 52, make ikpt,npw= 1 104 - newkpt: read input wf with ikpt,npw= 34 94, make ikpt,npw= 2 94 - newkpt: read input wf with ikpt,npw= 35 42, make ikpt,npw= 3 84 - newkpt: read input wf with ikpt,npw= 36 94, make ikpt,npw= 4 94 - newkpt: read input wf with ikpt,npw= 37 94, make ikpt,npw= 5 94 - newkpt: read input wf with ikpt,npw= 38 90, make ikpt,npw= 6 90 - newkpt: read input wf with ikpt,npw= 39 90, make ikpt,npw= 7 90 - newkpt: read input wf with ikpt,npw= 40 94, make ikpt,npw= 8 94 - newkpt: read input wf with ikpt,npw= 41 42, make ikpt,npw= 9 84 - newkpt: read input wf with ikpt,npw= 42 90, make ikpt,npw= 10 90 - newkpt: read input wf with ikpt,npw= 43 42, make ikpt,npw= 11 84 - newkpt: read input wf with ikpt,npw= 44 90, make ikpt,npw= 12 90 - newkpt: read input wf with ikpt,npw= 45 94, make ikpt,npw= 13 94 - newkpt: read input wf with ikpt,npw= 46 94, make ikpt,npw= 14 94 - newkpt: read input wf with ikpt,npw= 47 90, make ikpt,npw= 15 90 - newkpt: read input wf with ikpt,npw= 48 90, make ikpt,npw= 16 90 - newkpt: read input wf with ikpt,npw= 49 98, make ikpt,npw= 17 98 - newkpt: read input wf with ikpt,npw= 50 95, make ikpt,npw= 18 95 - newkpt: read input wf with ikpt,npw= 51 82, make ikpt,npw= 19 82 - newkpt: read input wf with ikpt,npw= 52 95, make ikpt,npw= 20 95 - newkpt: read input wf with ikpt,npw= 53 95, make ikpt,npw= 21 95 - newkpt: read input wf with ikpt,npw= 54 91, make ikpt,npw= 22 91 - newkpt: read input wf with ikpt,npw= 55 91, make ikpt,npw= 23 91 - newkpt: read input wf with ikpt,npw= 56 95, make ikpt,npw= 24 95 - newkpt: read input wf with ikpt,npw= 57 82, make ikpt,npw= 25 82 - newkpt: read input wf with ikpt,npw= 58 91, make ikpt,npw= 26 91 - newkpt: read input wf with ikpt,npw= 59 82, make ikpt,npw= 27 82 - newkpt: read input wf with ikpt,npw= 60 91, make ikpt,npw= 28 91 - newkpt: read input wf with ikpt,npw= 61 95, make ikpt,npw= 29 95 - newkpt: read input wf with ikpt,npw= 62 95, make ikpt,npw= 30 95 - newkpt: read input wf with ikpt,npw= 63 91, make ikpt,npw= 31 91 - newkpt: read input wf with ikpt,npw= 64 91, make ikpt,npw= 32 91 - newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 33 97 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 34 88 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 35 86 - newkpt: read input wf with ikpt,npw= 4 88, make ikpt,npw= 36 88 - newkpt: read input wf with ikpt,npw= 5 88, make ikpt,npw= 37 88 - newkpt: read input wf with ikpt,npw= 6 89, make ikpt,npw= 38 89 - newkpt: read input wf with ikpt,npw= 7 89, make ikpt,npw= 39 89 - newkpt: read input wf with ikpt,npw= 8 88, make ikpt,npw= 40 88 - newkpt: read input wf with ikpt,npw= 9 43, make ikpt,npw= 41 86 - newkpt: read input wf with ikpt,npw= 10 89, make ikpt,npw= 42 89 - newkpt: read input wf with ikpt,npw= 11 43, make ikpt,npw= 43 86 - newkpt: read input wf with ikpt,npw= 12 89, make ikpt,npw= 44 89 - newkpt: read input wf with ikpt,npw= 13 88, make ikpt,npw= 45 88 - newkpt: read input wf with ikpt,npw= 14 88, make ikpt,npw= 46 88 - newkpt: read input wf with ikpt,npw= 15 89, make ikpt,npw= 47 89 - newkpt: read input wf with ikpt,npw= 16 89, make ikpt,npw= 48 89 - newkpt: read input wf with ikpt,npw= 17 98, make ikpt,npw= 49 98 - newkpt: read input wf with ikpt,npw= 18 95, make ikpt,npw= 50 95 - newkpt : prtvol=0 or 1, do not print more k-points. dfpt_looppert : total number of electrons, from k and k+q fully or partially occupied states are 8.000000E+00 and 8.000000E+00. Initialisation of the first-order wave-functions : ireadwf= 0 P newkpt: treating 10 bands with npw= 104 for ikpt= 1 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 2 by node 0 P newkpt: treating 10 bands with npw= 84 for ikpt= 3 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 4 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 5 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 6 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 7 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 8 by node 0 P newkpt: treating 10 bands with npw= 84 for ikpt= 9 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 10 by node 0 P newkpt: treating 10 bands with npw= 84 for ikpt= 11 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 12 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 13 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 14 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 15 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 16 by node 0 P newkpt: treating 10 bands with npw= 98 for ikpt= 17 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 18 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 19 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 20 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 21 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 22 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 23 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 24 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 25 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 26 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 27 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 28 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 29 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 30 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 31 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 32 by node 0 P newkpt: treating 10 bands with npw= 97 for ikpt= 33 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 34 by node 0 P newkpt: treating 10 bands with npw= 86 for ikpt= 35 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 36 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 37 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 38 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 39 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 40 by node 0 P newkpt: treating 10 bands with npw= 86 for ikpt= 41 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 42 by node 0 P newkpt: treating 10 bands with npw= 86 for ikpt= 43 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 44 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 45 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 46 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 47 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 48 by node 0 P newkpt: treating 10 bands with npw= 98 for ikpt= 49 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 50 by node 0 newkpt: prtvol=0 or 1, do not print more k-points. scprqt: WARNING - nstep= 1 was not enough non-SCF iterations to converge; maximum residual= 3.157E+01 exceeds tolwfr= 1.000E-14 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 5.2586E+00; max= 3.1573E+01 0.0000 0.0000 0.0000 1 3.15731E+01 kpt; spin; max resid(k); each band: 4.96E+00 3.72E+00 1.50E+00 2.30E+00 2.30E+00 3.16E+01 2.54E+00 2.54E+00 -1.00E-01-1.00E-01 0.2500 0.0000 0.0000 1 2.30931E+01 kpt; spin; max resid(k); each band: 4.92E+00 4.22E+00 1.22E+00 4.12E+00 5.94E+00 1.29E+01 9.20E-01 2.31E+01 -1.00E-01-1.00E-01 0.5000 0.0000 0.0000 1 2.46130E+01 kpt; spin; max resid(k); each band: 6.92E+00 2.24E+00 8.01E+00 5.99E+00 2.24E+00 1.65E+00 5.57E-01 2.46E+01 -1.00E-01-1.00E-01 -0.2500 0.0000 0.0000 1 2.30931E+01 kpt; spin; max resid(k); each band: 4.92E+00 4.22E+00 1.22E+00 4.12E+00 5.94E+00 1.29E+01 9.20E-01 2.31E+01 -1.00E-01-1.00E-01 0.0000 0.2500 0.0000 1 2.30931E+01 kpt; spin; max resid(k); each band: 4.92E+00 4.22E+00 1.22E+00 4.12E+00 5.94E+00 1.29E+01 9.20E-01 2.31E+01 -1.00E-01-1.00E-01 0.2500 0.2500 0.0000 1 1.07512E+01 kpt; spin; max resid(k); each band: 4.69E+00 4.25E+00 2.76E+00 6.54E+00 3.62E+00 1.06E+01 1.08E+01 4.23E+00 -1.00E-01-1.00E-01 0.5000 0.2500 0.0000 1 1.07512E+01 kpt; spin; max resid(k); each band: 4.69E+00 4.25E+00 2.76E+00 6.54E+00 3.62E+00 1.06E+01 1.08E+01 4.23E+00 -1.00E-01-1.00E-01 -0.2500 0.2500 0.0000 1 2.30931E+01 kpt; spin; max resid(k); each band: 4.92E+00 4.22E+00 1.22E+00 4.12E+00 5.94E+00 1.29E+01 9.20E-01 2.31E+01 -1.00E-01-1.00E-01 0.0000 0.5000 0.0000 1 2.46130E+01 kpt; spin; max resid(k); each band: 6.92E+00 2.24E+00 8.01E+00 5.99E+00 2.24E+00 1.65E+00 5.57E-01 2.46E+01 -1.00E-01-1.00E-01 0.2500 0.5000 0.0000 1 1.07512E+01 kpt; spin; max resid(k); each band: 4.69E+00 4.25E+00 2.76E+00 6.54E+00 3.62E+00 1.06E+01 1.08E+01 4.23E+00 -1.00E-01-1.00E-01 0.5000 0.5000 0.0000 1 2.46130E+01 kpt; spin; max resid(k); each band: 6.92E+00 2.24E+00 8.01E+00 5.99E+00 2.24E+00 1.65E+00 5.57E-01 2.46E+01 -1.00E-01-1.00E-01 -0.2500 0.5000 0.0000 1 1.07512E+01 kpt; spin; max resid(k); each band: 4.69E+00 4.25E+00 2.76E+00 6.54E+00 3.62E+00 1.06E+01 1.08E+01 4.23E+00 -1.00E-01-1.00E-01 0.0000 -0.2500 0.0000 1 2.30931E+01 kpt; spin; max resid(k); each band: 4.92E+00 4.22E+00 1.22E+00 4.12E+00 5.94E+00 1.29E+01 9.20E-01 2.31E+01 -1.00E-01-1.00E-01 0.2500 -0.2500 0.0000 1 2.30931E+01 kpt; spin; max resid(k); each band: 4.92E+00 4.22E+00 1.22E+00 4.12E+00 5.94E+00 1.29E+01 9.20E-01 2.31E+01 -1.00E-01-1.00E-01 0.5000 -0.2500 0.0000 1 1.07512E+01 kpt; spin; max resid(k); each band: 4.69E+00 4.25E+00 2.76E+00 6.54E+00 3.62E+00 1.06E+01 1.08E+01 4.23E+00 -1.00E-01-1.00E-01 -0.2500 -0.2500 0.0000 1 1.07512E+01 kpt; spin; max resid(k); each band: 4.69E+00 4.25E+00 2.76E+00 6.54E+00 3.62E+00 1.06E+01 1.08E+01 4.23E+00 -1.00E-01-1.00E-01 0.0000 0.0000 0.2500 1 1.99820E+01 kpt; spin; max resid(k); each band: 4.67E+00 2.97E+00 3.58E+00 2.00E+01 4.70E+00 4.70E+00 4.71E+00 4.71E+00 -1.00E-01-1.00E-01 0.2500 0.0000 0.2500 1 1.79308E+01 kpt; spin; max resid(k); each band: 4.67E+00 3.08E+00 5.34E+00 3.32E+00 6.14E+00 1.79E+01 2.47E+00 1.51E+01 -1.00E-01-1.00E-01 0.5000 0.0000 0.2500 1 1.33006E+01 kpt; spin; max resid(k); each band: 2.25E+00 6.16E+00 5.21E+00 4.39E+00 8.56E+00 5.90E+00 1.80E+00 1.33E+01 -1.00E-01-1.00E-01 -0.2500 0.0000 0.2500 1 1.79308E+01 kpt; spin; max resid(k); each band: 4.67E+00 3.08E+00 5.34E+00 3.32E+00 6.14E+00 1.79E+01 2.47E+00 1.51E+01 -1.00E-01-1.00E-01 0.0000 0.2500 0.2500 1 1.79308E+01 kpt; spin; max resid(k); each band: 4.67E+00 3.08E+00 5.34E+00 3.32E+00 6.14E+00 1.79E+01 2.47E+00 1.51E+01 -1.00E-01-1.00E-01 0.2500 0.2500 0.2500 1 1.24805E+01 kpt; spin; max resid(k); each band: 4.55E+00 2.72E+00 2.48E+00 8.58E+00 6.64E+00 1.25E+01 7.03E+00 6.98E+00 -1.00E-01-1.00E-01 0.5000 0.2500 0.2500 1 1.24805E+01 kpt; spin; max resid(k); each band: 4.55E+00 2.72E+00 2.48E+00 8.58E+00 6.64E+00 1.25E+01 7.03E+00 6.98E+00 -1.00E-01-1.00E-01 -0.2500 0.2500 0.2500 1 1.79308E+01 kpt; spin; max resid(k); each band: 4.67E+00 3.08E+00 5.34E+00 3.32E+00 6.14E+00 1.79E+01 2.47E+00 1.51E+01 -1.00E-01-1.00E-01 0.0000 0.5000 0.2500 1 1.33006E+01 kpt; spin; max resid(k); each band: 2.25E+00 6.16E+00 5.21E+00 4.39E+00 8.56E+00 5.90E+00 1.80E+00 1.33E+01 -1.00E-01-1.00E-01 0.2500 0.5000 0.2500 1 1.24805E+01 kpt; spin; max resid(k); each band: 4.55E+00 2.72E+00 2.48E+00 8.58E+00 6.64E+00 1.25E+01 7.03E+00 6.98E+00 -1.00E-01-1.00E-01 0.5000 0.5000 0.2500 1 1.33006E+01 kpt; spin; max resid(k); each band: 2.25E+00 6.16E+00 5.21E+00 4.39E+00 8.56E+00 5.90E+00 1.80E+00 1.33E+01 -1.00E-01-1.00E-01 -0.2500 0.5000 0.2500 1 1.24805E+01 kpt; spin; max resid(k); each band: 4.55E+00 2.72E+00 2.48E+00 8.58E+00 6.64E+00 1.25E+01 7.03E+00 6.98E+00 -1.00E-01-1.00E-01 0.0000 -0.2500 0.2500 1 1.79308E+01 kpt; spin; max resid(k); each band: 4.67E+00 3.08E+00 5.34E+00 3.32E+00 6.14E+00 1.79E+01 2.47E+00 1.51E+01 -1.00E-01-1.00E-01 0.2500 -0.2500 0.2500 1 1.79308E+01 kpt; spin; max resid(k); each band: 4.67E+00 3.08E+00 5.34E+00 3.32E+00 6.14E+00 1.79E+01 2.47E+00 1.51E+01 -1.00E-01-1.00E-01 0.5000 -0.2500 0.2500 1 1.24805E+01 kpt; spin; max resid(k); each band: 4.55E+00 2.72E+00 2.48E+00 8.58E+00 6.64E+00 1.25E+01 7.03E+00 6.98E+00 -1.00E-01-1.00E-01 -0.2500 -0.2500 0.2500 1 1.24805E+01 kpt; spin; max resid(k); each band: 4.55E+00 2.72E+00 2.48E+00 8.58E+00 6.64E+00 1.25E+01 7.03E+00 6.98E+00 -1.00E-01-1.00E-01 0.0000 0.0000 0.5000 1 1.42050E+01 kpt; spin; max resid(k); each band: 6.22E+00 1.39E+00 1.42E+01 3.36E+00 4.41E+00 4.51E+00 1.02E+01 1.02E+01 -1.00E-01-1.00E-01 0.2500 0.0000 0.5000 1 1.02674E+01 kpt; spin; max resid(k); each band: 6.26E+00 1.64E+00 8.49E+00 5.35E+00 1.03E+01 3.98E+00 1.67E+00 1.00E+01 -1.00E-01-1.00E-01 0.5000 0.0000 0.5000 1 2.05796E+01 kpt; spin; max resid(k); each band: 5.94E-01 1.89E+00 1.17E+01 3.61E+00 2.06E+01 5.57E+00 9.82E-01 1.31E+01 -1.00E-01-1.00E-01 -0.2500 0.0000 0.5000 1 1.02674E+01 kpt; spin; max resid(k); each band: 6.26E+00 1.64E+00 8.49E+00 5.35E+00 1.03E+01 3.98E+00 1.67E+00 1.00E+01 -1.00E-01-1.00E-01 0.0000 0.2500 0.5000 1 1.02674E+01 kpt; spin; max resid(k); each band: 6.26E+00 1.64E+00 8.49E+00 5.35E+00 1.03E+01 3.98E+00 1.67E+00 1.00E+01 -1.00E-01-1.00E-01 0.2500 0.2500 0.5000 1 2.01559E+01 kpt; spin; max resid(k); each band: 5.22E+00 2.33E+00 1.49E+00 3.03E+00 2.02E+01 6.75E+00 2.77E+00 1.27E+01 -1.00E-01-1.00E-01 0.5000 0.2500 0.5000 1 2.01559E+01 kpt; spin; max resid(k); each band: 5.22E+00 2.33E+00 1.49E+00 3.03E+00 2.02E+01 6.75E+00 2.77E+00 1.27E+01 -1.00E-01-1.00E-01 -0.2500 0.2500 0.5000 1 1.02674E+01 kpt; spin; max resid(k); each band: 6.26E+00 1.64E+00 8.49E+00 5.35E+00 1.03E+01 3.98E+00 1.67E+00 1.00E+01 -1.00E-01-1.00E-01 0.0000 0.5000 0.5000 1 2.05796E+01 kpt; spin; max resid(k); each band: 5.94E-01 1.89E+00 1.17E+01 3.61E+00 2.06E+01 5.57E+00 9.82E-01 1.31E+01 -1.00E-01-1.00E-01 0.2500 0.5000 0.5000 1 2.01559E+01 kpt; spin; max resid(k); each band: 5.22E+00 2.33E+00 1.49E+00 3.03E+00 2.02E+01 6.75E+00 2.77E+00 1.27E+01 -1.00E-01-1.00E-01 0.5000 0.5000 0.5000 1 2.05796E+01 kpt; spin; max resid(k); each band: 5.94E-01 1.89E+00 1.17E+01 3.61E+00 2.06E+01 5.57E+00 9.82E-01 1.31E+01 -1.00E-01-1.00E-01 -0.2500 0.5000 0.5000 1 2.01559E+01 kpt; spin; max resid(k); each band: 5.22E+00 2.33E+00 1.49E+00 3.03E+00 2.02E+01 6.75E+00 2.77E+00 1.27E+01 -1.00E-01-1.00E-01 0.0000 -0.2500 0.5000 1 1.02674E+01 kpt; spin; max resid(k); each band: 6.26E+00 1.64E+00 8.49E+00 5.35E+00 1.03E+01 3.98E+00 1.67E+00 1.00E+01 -1.00E-01-1.00E-01 0.2500 -0.2500 0.5000 1 1.02674E+01 kpt; spin; max resid(k); each band: 6.26E+00 1.64E+00 8.49E+00 5.35E+00 1.03E+01 3.98E+00 1.67E+00 1.00E+01 -1.00E-01-1.00E-01 0.5000 -0.2500 0.5000 1 2.01559E+01 kpt; spin; max resid(k); each band: 5.22E+00 2.33E+00 1.49E+00 3.03E+00 2.02E+01 6.75E+00 2.77E+00 1.27E+01 -1.00E-01-1.00E-01 -0.2500 -0.2500 0.5000 1 2.01559E+01 kpt; spin; max resid(k); each band: 5.22E+00 2.33E+00 1.49E+00 3.03E+00 2.02E+01 6.75E+00 2.77E+00 1.27E+01 -1.00E-01-1.00E-01 0.0000 0.0000 -0.2500 1 1.99857E+01 kpt; spin; max resid(k); each band: 4.67E+00 2.97E+00 3.58E+00 2.00E+01 4.70E+00 4.70E+00 4.71E+00 4.71E+00 -1.00E-01-1.00E-01 0.2500 0.0000 -0.2500 1 1.79321E+01 kpt; spin; max resid(k); each band: 4.67E+00 3.08E+00 5.34E+00 3.32E+00 6.14E+00 1.79E+01 2.47E+00 1.51E+01 -1.00E-01-1.00E-01 outwf : prtvol=0 or 1, do not print more k-points. Thirteen components of 2nd-order total energy (hartree) are 1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions kin0= 2.53742030E+01 eigvalue= 2.60983168E+00 local= 2.03466903E+00 4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs loc psp = -2.62686743E+02 Hartree= 1.02739519E+02 xc= -6.37854187E+00 note that "loc psp" includes a xc core correction that could be resolved 7,8,9: eventually, occupation + non-local contributions edocc= 9.84183132E+00 enl0= 1.21514492E+00 enl1= -1.83629740E+01 1-9 gives the relaxation energy (to be shifted if some occ is /=2.0) erelax= -1.43613060E+02 10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald fr.local= 3.29837502E+01 fr.nonlo= 6.80566383E+00 Ewald= 1.25434837E+02 13,14 Frozen wf xc core corrections (1) and (2) frxc 1 = -5.13399757E+00 frxc 2 = 2.13160140E+00 Resulting in : 2DEtotal= 0.1860879551E+02 Ha. Also 2DEtotal= 0.506371077833E+03 eV (2DErelax= -1.4361305975E+02 Ha. 2DEnonrelax= 1.6222185526E+02 Ha) ( non-var. 2DEtotal : 2.1696996596E+01 Ha) ================================================================================ ---- first-order wavefunction calculations are completed ---- ==> Compute Derivative Database <== 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 1.3846320129 0.0000000000 1 1 2 1 -0.6923304111 0.0000000087 1 1 3 1 -0.0000000710 -0.0000000042 1 1 1 2 -0.0000000020 -0.0000020080 1 1 2 2 -0.0000000010 0.0000010038 1 1 3 2 -0.0000000279 -0.0000000047 2 1 1 1 -0.6923310068 -0.0000000018 2 1 2 1 1.3846317081 0.0000000000 2 1 3 1 0.0000001062 0.0000000013 2 1 1 2 0.0000000024 0.0000010022 2 1 2 2 -0.0000000024 -0.0000020073 2 1 3 2 0.0000000093 0.0000000137 3 1 1 1 -0.0000004756 -0.0000003193 3 1 2 1 0.0000004733 0.0000001742 3 1 3 1 21.6970362101 0.0000000000 3 1 1 2 -0.0000009940 -0.0000018772 3 1 2 2 0.0000000692 0.0000047514 3 1 3 2 0.0000001616 0.0000625696 1 2 1 1 0.0000000026 0.0000020059 1 2 2 1 -0.0000000021 -0.0000010032 1 2 3 1 -0.0000000274 -0.0000000047 1 2 1 2 1.3819886717 0.0000000000 1 2 2 2 -0.6910059329 0.0000000087 1 2 3 2 0.0000000183 -0.0000000043 2 2 1 1 -0.0000000003 -0.0000010048 2 2 2 1 -0.0000000013 0.0000020062 2 2 3 1 0.0000000096 0.0000000137 2 2 1 2 -0.6910067120 -0.0000000019 2 2 2 2 1.3819877979 0.0000000000 2 2 3 2 -0.0000000469 0.0000000020 3 2 1 1 0.0000005782 -0.0000018797 3 2 2 1 0.0000000397 0.0000047954 3 2 3 1 -0.0000002660 -0.0000648621 3 2 1 2 -0.0000005305 -0.0000003297 3 2 2 2 0.0000002141 0.0000001800 3 2 3 2 21.6970883355 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 0.0445304497 0.0000000000 1 1 2 1 -0.0000005349 0.0000000003 1 1 3 1 -0.0000000014 -0.0000000001 1 1 1 2 -0.0000000001 -0.0000000646 1 1 2 2 -0.0000000001 -0.0000000000 1 1 3 2 -0.0000000006 -0.0000000001 2 1 1 1 -0.0000005570 -0.0000000001 2 1 2 1 0.0445298062 0.0000000001 2 1 3 1 0.0000000017 -0.0000000000 2 1 1 2 0.0000000001 -0.0000000001 2 1 2 2 -0.0000000001 -0.0000000646 2 1 3 2 -0.0000000001 0.0000000003 3 1 1 1 -0.0000000096 -0.0000000065 3 1 2 1 0.0000000055 0.0000000003 3 1 3 1 0.2767520149 0.0000000000 3 1 1 2 -0.0000000201 -0.0000000380 3 1 2 2 -0.0000000100 0.0000000892 3 1 3 2 0.0000000021 0.0000007981 1 2 1 1 0.0000000001 0.0000000645 1 2 2 1 -0.0000000000 -0.0000000000 1 2 3 1 -0.0000000006 -0.0000000001 1 2 1 2 0.0444454385 0.0000000000 1 2 2 2 -0.0000004307 0.0000000003 1 2 3 2 0.0000000004 -0.0000000001 2 2 1 1 0.0000000000 -0.0000000001 2 2 2 1 -0.0000000001 0.0000000645 2 2 3 1 -0.0000000001 0.0000000003 2 2 1 2 -0.0000004596 -0.0000000001 2 2 2 2 0.0444448871 0.0000000001 2 2 3 2 -0.0000000009 -0.0000000000 3 2 1 1 0.0000000117 -0.0000000381 3 2 2 1 0.0000000077 0.0000000902 3 2 3 1 -0.0000000034 -0.0000008273 3 2 1 2 -0.0000000107 -0.0000000067 3 2 2 2 -0.0000000012 0.0000000004 3 2 3 2 0.2767526798 0.0000000000 Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.50000 Phonon energies in Hartree : 7.135963E-04 7.136047E-04 7.142772E-04 7.142873E-04 1.780688E-03 1.780694E-03 Phonon frequencies in cm-1 : - 1.566163E+02 1.566181E+02 1.567657E+02 1.567679E+02 3.908159E+02 - 3.908171E+02 ================================================================================ == DATASET 11 ================================================================== - nproc = 1 mkfilename : getwfk/=0, take file _WFK from output of DATASET 7. mkfilename : get1den/=0, take file _DEN from output of DATASET 5. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 5.5762039 0.0000000 0.0000000 G(1)= 0.1793335 0.1035382 0.0000000 R(2)= -2.7881019 4.8291342 0.0000000 G(2)= 0.0000000 0.2070765 0.0000000 R(3)= 0.0000000 0.0000000 8.8543118 G(3)= 0.0000000 0.0000000 0.1129393 Unit cell volume ucvol= 2.3843101E+02 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees setup1 : take into account q-point for computing boxcut. getcut: wavevector= 0.5000 0.0000 0.5000 ngfft= 10 10 16 ecut(hartree)= 4.000 => boxcut(ratio)= 1.80076 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is /home/buildbot/ABINIT/testf_gcc47/mverstra_7.7.1-public/tests/Psps_for_tests/PseudosTM_pwteter/22ti.pspnc - pspatm: opening atomic psp file /home/buildbot/ABINIT/testf_gcc47/mverstra_7.7.1-public/tests/Psps_for_tests/PseudosTM_pwteter/22ti.pspnc - Troullier-Martins psp for element Ti Thu Oct 27 17:33:40 EDT 1994 - 22.00000 4.00000 940714 znucl, zion, pspdat 1 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well 0 5.166 8.509 0 2.4203472 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 1 2.285 3.944 1 2.9934301 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 2 20.947 27.069 1 1.9326638 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 2.82741504495369 0.09256629068341 1.82586447305099 rchrg,fchrg,qchrg pspatm : epsatm= 66.67453488 --- l ekb(1:nproj) --> 1 0.915537 2 -8.015692 pspatm: atomic psp has been read and splines computed -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t90o_DS7_WFK - newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86 - newkpt: read input wf with ikpt,npw= 4 88, make ikpt,npw= 4 88 - newkpt: read input wf with ikpt,npw= 5 88, make ikpt,npw= 5 88 - newkpt: read input wf with ikpt,npw= 6 89, make ikpt,npw= 6 89 - newkpt: read input wf with ikpt,npw= 7 89, make ikpt,npw= 7 89 - newkpt: read input wf with ikpt,npw= 8 88, make ikpt,npw= 8 88 - newkpt: read input wf with ikpt,npw= 9 43, make ikpt,npw= 9 86 - newkpt: read input wf with ikpt,npw= 10 89, make ikpt,npw= 10 89 - newkpt: read input wf with ikpt,npw= 11 43, make ikpt,npw= 11 86 - newkpt: read input wf with ikpt,npw= 12 89, make ikpt,npw= 12 89 - newkpt: read input wf with ikpt,npw= 13 88, make ikpt,npw= 13 88 - newkpt: read input wf with ikpt,npw= 14 88, make ikpt,npw= 14 88 - newkpt: read input wf with ikpt,npw= 15 89, make ikpt,npw= 15 89 - newkpt: read input wf with ikpt,npw= 16 89, make ikpt,npw= 16 89 - newkpt: read input wf with ikpt,npw= 17 98, make ikpt,npw= 17 98 - newkpt: read input wf with ikpt,npw= 18 95, make ikpt,npw= 18 95 - newkpt: read input wf with ikpt,npw= 19 82, make ikpt,npw= 19 82 - newkpt: read input wf with ikpt,npw= 20 95, make ikpt,npw= 20 95 - newkpt: read input wf with ikpt,npw= 21 95, make ikpt,npw= 21 95 - newkpt: read input wf with ikpt,npw= 22 91, make ikpt,npw= 22 91 - newkpt: read input wf with ikpt,npw= 23 91, make ikpt,npw= 23 91 - newkpt: read input wf with ikpt,npw= 24 95, make ikpt,npw= 24 95 - newkpt: read input wf with ikpt,npw= 25 82, make ikpt,npw= 25 82 - newkpt: read input wf with ikpt,npw= 26 91, make ikpt,npw= 26 91 - newkpt: read input wf with ikpt,npw= 27 82, make ikpt,npw= 27 82 - newkpt: read input wf with ikpt,npw= 28 91, make ikpt,npw= 28 91 - newkpt: read input wf with ikpt,npw= 29 95, make ikpt,npw= 29 95 - newkpt: read input wf with ikpt,npw= 30 95, make ikpt,npw= 30 95 - newkpt: read input wf with ikpt,npw= 31 91, make ikpt,npw= 31 91 - newkpt: read input wf with ikpt,npw= 32 91, make ikpt,npw= 32 91 - newkpt: read input wf with ikpt,npw= 33 52, make ikpt,npw= 33 104 - newkpt: read input wf with ikpt,npw= 34 94, make ikpt,npw= 34 94 - newkpt: read input wf with ikpt,npw= 35 42, make ikpt,npw= 35 84 - newkpt: read input wf with ikpt,npw= 36 94, make ikpt,npw= 36 94 - newkpt: read input wf with ikpt,npw= 37 94, make ikpt,npw= 37 94 - newkpt: read input wf with ikpt,npw= 38 90, make ikpt,npw= 38 90 - newkpt: read input wf with ikpt,npw= 39 90, make ikpt,npw= 39 90 - newkpt: read input wf with ikpt,npw= 40 94, make ikpt,npw= 40 94 - newkpt: read input wf with ikpt,npw= 41 42, make ikpt,npw= 41 84 - newkpt: read input wf with ikpt,npw= 42 90, make ikpt,npw= 42 90 - newkpt: read input wf with ikpt,npw= 43 42, make ikpt,npw= 43 84 - newkpt: read input wf with ikpt,npw= 44 90, make ikpt,npw= 44 90 - newkpt: read input wf with ikpt,npw= 45 94, make ikpt,npw= 45 94 - newkpt: read input wf with ikpt,npw= 46 94, make ikpt,npw= 46 94 - newkpt: read input wf with ikpt,npw= 47 90, make ikpt,npw= 47 90 - newkpt: read input wf with ikpt,npw= 48 90, make ikpt,npw= 48 90 - newkpt: read input wf with ikpt,npw= 49 98, make ikpt,npw= 49 98 - newkpt: read input wf with ikpt,npw= 50 95, make ikpt,npw= 50 95 - newkpt : prtvol=0 or 1, do not print more k-points. ==> initialize data related to q vector <== The list of irreducible perturbations for this q vector is: 1) idir= 1 ipert= 1 2) idir= 2 ipert= 1 3) idir= 3 ipert= 1 4) idir= 1 ipert= 2 5) idir= 2 ipert= 2 6) idir= 3 ipert= 2 ================================================================================ -------------------------------------------------------------------------------- Perturbation wavevector (in red.coord.) 0.500000 0.000000 0.500000 Perturbation : displacement of atom 1 along direction 1 The set of symmetries contains only one element for this perturbation. symkpt : not enough symmetry to change the number of k points. -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t90o_DS7_WFK - newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86 - newkpt: read input wf with ikpt,npw= 4 88, make ikpt,npw= 4 88 - newkpt: read input wf with ikpt,npw= 5 88, make ikpt,npw= 5 88 - newkpt: read input wf with ikpt,npw= 6 89, make ikpt,npw= 6 89 - newkpt: read input wf with ikpt,npw= 7 89, make ikpt,npw= 7 89 - newkpt: read input wf with ikpt,npw= 8 88, make ikpt,npw= 8 88 - newkpt: read input wf with ikpt,npw= 9 43, make ikpt,npw= 9 86 - newkpt: read input wf with ikpt,npw= 10 89, make ikpt,npw= 10 89 - newkpt: read input wf with ikpt,npw= 11 43, make ikpt,npw= 11 86 - newkpt: read input wf with ikpt,npw= 12 89, make ikpt,npw= 12 89 - newkpt: read input wf with ikpt,npw= 13 88, make ikpt,npw= 13 88 - newkpt: read input wf with ikpt,npw= 14 88, make ikpt,npw= 14 88 - newkpt: read input wf with ikpt,npw= 15 89, make ikpt,npw= 15 89 - newkpt: read input wf with ikpt,npw= 16 89, make ikpt,npw= 16 89 - newkpt: read input wf with ikpt,npw= 17 98, make ikpt,npw= 17 98 - newkpt: read input wf with ikpt,npw= 18 95, make ikpt,npw= 18 95 - newkpt: read input wf with ikpt,npw= 19 82, make ikpt,npw= 19 82 - newkpt: read input wf with ikpt,npw= 20 95, make ikpt,npw= 20 95 - newkpt: read input wf with ikpt,npw= 21 95, make ikpt,npw= 21 95 - newkpt: read input wf with ikpt,npw= 22 91, make ikpt,npw= 22 91 - newkpt: read input wf with ikpt,npw= 23 91, make ikpt,npw= 23 91 - newkpt: read input wf with ikpt,npw= 24 95, make ikpt,npw= 24 95 - newkpt: read input wf with ikpt,npw= 25 82, make ikpt,npw= 25 82 - newkpt: read input wf with ikpt,npw= 26 91, make ikpt,npw= 26 91 - newkpt: read input wf with ikpt,npw= 27 82, make ikpt,npw= 27 82 - newkpt: read input wf with ikpt,npw= 28 91, make ikpt,npw= 28 91 - newkpt: read input wf with ikpt,npw= 29 95, make ikpt,npw= 29 95 - newkpt: read input wf with ikpt,npw= 30 95, make ikpt,npw= 30 95 - newkpt: read input wf with ikpt,npw= 31 91, make ikpt,npw= 31 91 - newkpt: read input wf with ikpt,npw= 32 91, make ikpt,npw= 32 91 - newkpt: read input wf with ikpt,npw= 33 52, make ikpt,npw= 33 104 - newkpt: read input wf with ikpt,npw= 34 94, make ikpt,npw= 34 94 - newkpt: read input wf with ikpt,npw= 35 42, make ikpt,npw= 35 84 - newkpt: read input wf with ikpt,npw= 36 94, make ikpt,npw= 36 94 - newkpt: read input wf with ikpt,npw= 37 94, make ikpt,npw= 37 94 - newkpt: read input wf with ikpt,npw= 38 90, make ikpt,npw= 38 90 - newkpt: read input wf with ikpt,npw= 39 90, make ikpt,npw= 39 90 - newkpt: read input wf with ikpt,npw= 40 94, make ikpt,npw= 40 94 - newkpt: read input wf with ikpt,npw= 41 42, make ikpt,npw= 41 84 - newkpt: read input wf with ikpt,npw= 42 90, make ikpt,npw= 42 90 - newkpt: read input wf with ikpt,npw= 43 42, make ikpt,npw= 43 84 - newkpt: read input wf with ikpt,npw= 44 90, make ikpt,npw= 44 90 - newkpt: read input wf with ikpt,npw= 45 94, make ikpt,npw= 45 94 - newkpt: read input wf with ikpt,npw= 46 94, make ikpt,npw= 46 94 - newkpt: read input wf with ikpt,npw= 47 90, make ikpt,npw= 47 90 - newkpt: read input wf with ikpt,npw= 48 90, make ikpt,npw= 48 90 - newkpt: read input wf with ikpt,npw= 49 98, make ikpt,npw= 49 98 - newkpt: read input wf with ikpt,npw= 50 95, make ikpt,npw= 50 95 - newkpt : prtvol=0 or 1, do not print more k-points. -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t90o_DS7_WFK - newkpt: read input wf with ikpt,npw= 35 42, make ikpt,npw= 1 84 - newkpt: read input wf with ikpt,npw= 36 94, make ikpt,npw= 2 94 - newkpt: read input wf with ikpt,npw= 33 52, make ikpt,npw= 3 104 - newkpt: read input wf with ikpt,npw= 34 94, make ikpt,npw= 4 94 - newkpt: read input wf with ikpt,npw= 39 90, make ikpt,npw= 5 90 - newkpt: read input wf with ikpt,npw= 40 94, make ikpt,npw= 6 94 - newkpt: read input wf with ikpt,npw= 37 94, make ikpt,npw= 7 94 - newkpt: read input wf with ikpt,npw= 38 90, make ikpt,npw= 8 90 - newkpt: read input wf with ikpt,npw= 43 42, make ikpt,npw= 9 84 - newkpt: read input wf with ikpt,npw= 44 90, make ikpt,npw= 10 90 - newkpt: read input wf with ikpt,npw= 41 42, make ikpt,npw= 11 84 - newkpt: read input wf with ikpt,npw= 42 90, make ikpt,npw= 12 90 - newkpt: read input wf with ikpt,npw= 47 90, make ikpt,npw= 13 90 - newkpt: read input wf with ikpt,npw= 48 90, make ikpt,npw= 14 90 - newkpt: read input wf with ikpt,npw= 45 94, make ikpt,npw= 15 94 - newkpt: read input wf with ikpt,npw= 46 94, make ikpt,npw= 16 94 - newkpt: read input wf with ikpt,npw= 51 82, make ikpt,npw= 17 82 - newkpt: read input wf with ikpt,npw= 52 95, make ikpt,npw= 18 95 - newkpt: read input wf with ikpt,npw= 49 98, make ikpt,npw= 19 98 - newkpt: read input wf with ikpt,npw= 50 95, make ikpt,npw= 20 95 - newkpt: read input wf with ikpt,npw= 55 91, make ikpt,npw= 21 91 - newkpt: read input wf with ikpt,npw= 56 95, make ikpt,npw= 22 95 - newkpt: read input wf with ikpt,npw= 53 95, make ikpt,npw= 23 95 - newkpt: read input wf with ikpt,npw= 54 91, make ikpt,npw= 24 91 - newkpt: read input wf with ikpt,npw= 59 82, make ikpt,npw= 25 82 - newkpt: read input wf with ikpt,npw= 60 91, make ikpt,npw= 26 91 - newkpt: read input wf with ikpt,npw= 57 82, make ikpt,npw= 27 82 - newkpt: read input wf with ikpt,npw= 58 91, make ikpt,npw= 28 91 - newkpt: read input wf with ikpt,npw= 63 91, make ikpt,npw= 29 91 - newkpt: read input wf with ikpt,npw= 64 91, make ikpt,npw= 30 91 - newkpt: read input wf with ikpt,npw= 61 95, make ikpt,npw= 31 95 - newkpt: read input wf with ikpt,npw= 62 95, make ikpt,npw= 32 95 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 33 86 - newkpt: read input wf with ikpt,npw= 4 88, make ikpt,npw= 34 88 - newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 35 97 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 36 88 - newkpt: read input wf with ikpt,npw= 7 89, make ikpt,npw= 37 89 - newkpt: read input wf with ikpt,npw= 8 88, make ikpt,npw= 38 88 - newkpt: read input wf with ikpt,npw= 5 88, make ikpt,npw= 39 88 - newkpt: read input wf with ikpt,npw= 6 89, make ikpt,npw= 40 89 - newkpt: read input wf with ikpt,npw= 11 43, make ikpt,npw= 41 86 - newkpt: read input wf with ikpt,npw= 12 89, make ikpt,npw= 42 89 - newkpt: read input wf with ikpt,npw= 9 43, make ikpt,npw= 43 86 - newkpt: read input wf with ikpt,npw= 10 89, make ikpt,npw= 44 89 - newkpt: read input wf with ikpt,npw= 15 89, make ikpt,npw= 45 89 - newkpt: read input wf with ikpt,npw= 16 89, make ikpt,npw= 46 89 - newkpt: read input wf with ikpt,npw= 13 88, make ikpt,npw= 47 88 - newkpt: read input wf with ikpt,npw= 14 88, make ikpt,npw= 48 88 - newkpt: read input wf with ikpt,npw= 19 82, make ikpt,npw= 49 82 - newkpt: read input wf with ikpt,npw= 20 95, make ikpt,npw= 50 95 - newkpt : prtvol=0 or 1, do not print more k-points. dfpt_looppert : total number of electrons, from k and k+q fully or partially occupied states are 8.000000E+00 and 8.000000E+00. Initialisation of the first-order wave-functions : ireadwf= 0 P newkpt: treating 10 bands with npw= 84 for ikpt= 1 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 2 by node 0 P newkpt: treating 10 bands with npw= 104 for ikpt= 3 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 4 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 5 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 6 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 7 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 8 by node 0 P newkpt: treating 10 bands with npw= 84 for ikpt= 9 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 10 by node 0 P newkpt: treating 10 bands with npw= 84 for ikpt= 11 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 12 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 13 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 14 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 15 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 16 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 17 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 18 by node 0 P newkpt: treating 10 bands with npw= 98 for ikpt= 19 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 20 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 21 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 22 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 23 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 24 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 25 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 26 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 27 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 28 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 29 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 30 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 31 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 32 by node 0 P newkpt: treating 10 bands with npw= 86 for ikpt= 33 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 34 by node 0 P newkpt: treating 10 bands with npw= 97 for ikpt= 35 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 36 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 37 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 38 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 39 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 40 by node 0 P newkpt: treating 10 bands with npw= 86 for ikpt= 41 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 42 by node 0 P newkpt: treating 10 bands with npw= 86 for ikpt= 43 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 44 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 45 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 46 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 47 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 48 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 49 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 50 by node 0 newkpt: prtvol=0 or 1, do not print more k-points. scprqt: WARNING - nstep= 1 was not enough non-SCF iterations to converge; maximum residual= 1.570E+01 exceeds tolwfr= 1.000E-14 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 2.1977E+00; max= 1.5704E+01 0.0000 0.0000 0.0000 1 8.02596E+00 kpt; spin; max resid(k); each band: 2.00E+00 1.45E-01 4.02E+00 6.17E+00 7.20E+00 2.02E+00 6.31E+00 8.03E+00 -1.00E-01-1.00E-01 0.2500 0.0000 0.0000 1 4.94172E+00 kpt; spin; max resid(k); each band: 1.72E+00 5.35E-01 3.28E+00 2.16E+00 4.94E+00 3.99E+00 3.12E+00 3.05E+00 -1.00E-01-1.00E-01 0.5000 0.0000 0.0000 1 3.62677E+00 kpt; spin; max resid(k); each band: 1.30E+00 1.18E+00 2.67E+00 1.07E+00 2.90E+00 2.15E+00 8.01E-01 3.63E+00 -1.00E-01-1.00E-01 -0.2500 0.0000 0.0000 1 4.94145E+00 kpt; spin; max resid(k); each band: 1.72E+00 5.35E-01 3.28E+00 2.16E+00 4.94E+00 3.99E+00 3.12E+00 3.05E+00 -1.00E-01-1.00E-01 0.0000 0.2500 0.0000 1 9.35417E+00 kpt; spin; max resid(k); each band: 1.99E+00 2.11E-01 3.39E+00 4.36E+00 4.35E+00 6.81E-01 3.86E+00 9.35E+00 -1.00E-01-1.00E-01 0.2500 0.2500 0.0000 1 5.55123E+00 kpt; spin; max resid(k); each band: 1.69E+00 1.36E+00 2.18E+00 7.06E-01 4.39E+00 1.81E+00 2.97E+00 5.55E+00 -1.00E-01-1.00E-01 0.5000 0.2500 0.0000 1 3.80365E+00 kpt; spin; max resid(k); each band: 1.13E+00 1.58E+00 1.77E+00 1.81E+00 2.13E+00 2.69E+00 1.09E+00 3.80E+00 -1.00E-01-1.00E-01 -0.2500 0.2500 0.0000 1 4.54749E+00 kpt; spin; max resid(k); each band: 1.74E+00 5.33E-01 3.16E+00 2.18E+00 4.55E+00 4.07E+00 2.93E+00 3.24E+00 -1.00E-01-1.00E-01 0.0000 0.5000 0.0000 1 9.76319E+00 kpt; spin; max resid(k); each band: 2.82E+00 7.66E-01 3.90E-01 2.84E-01 7.12E+00 3.61E+00 2.14E+00 9.76E+00 -1.00E-01-1.00E-01 0.2500 0.5000 0.0000 1 5.72006E+00 kpt; spin; max resid(k); each band: 1.73E+00 1.31E+00 2.23E+00 7.21E-01 4.43E+00 1.85E+00 3.13E+00 5.72E+00 -1.00E-01-1.00E-01 0.5000 0.5000 0.0000 1 3.16740E+00 kpt; spin; max resid(k); each band: 1.34E+00 1.12E+00 2.39E+00 1.04E+00 2.40E+00 1.92E+00 8.25E-01 3.17E+00 -1.00E-01-1.00E-01 -0.2500 0.5000 0.0000 1 5.71927E+00 kpt; spin; max resid(k); each band: 1.73E+00 1.31E+00 2.23E+00 7.21E-01 4.43E+00 1.85E+00 3.13E+00 5.72E+00 -1.00E-01-1.00E-01 0.0000 -0.2500 0.0000 1 9.35417E+00 kpt; spin; max resid(k); each band: 1.99E+00 2.11E-01 3.39E+00 4.36E+00 4.35E+00 6.81E-01 3.86E+00 9.35E+00 -1.00E-01-1.00E-01 0.2500 -0.2500 0.0000 1 4.54735E+00 kpt; spin; max resid(k); each band: 1.74E+00 5.33E-01 3.16E+00 2.18E+00 4.55E+00 4.07E+00 2.93E+00 3.24E+00 -1.00E-01-1.00E-01 0.5000 -0.2500 0.0000 1 3.80365E+00 kpt; spin; max resid(k); each band: 1.13E+00 1.58E+00 1.77E+00 1.81E+00 2.13E+00 2.69E+00 1.09E+00 3.80E+00 -1.00E-01-1.00E-01 -0.2500 -0.2500 0.0000 1 5.55057E+00 kpt; spin; max resid(k); each band: 1.69E+00 1.35E+00 2.18E+00 7.06E-01 4.39E+00 1.81E+00 2.97E+00 5.55E+00 -1.00E-01-1.00E-01 0.0000 0.0000 0.2500 1 8.61648E+00 kpt; spin; max resid(k); each band: 2.00E+00 1.91E+00 2.27E+00 2.57E+00 6.04E+00 7.74E+00 6.49E+00 8.62E+00 -1.00E-01-1.00E-01 0.2500 0.0000 0.2500 1 4.33119E+00 kpt; spin; max resid(k); each band: 1.72E+00 1.66E+00 2.34E+00 2.40E+00 3.85E+00 4.33E+00 3.16E+00 3.88E+00 -1.00E-01-1.00E-01 0.5000 0.0000 0.2500 1 3.05420E+00 kpt; spin; max resid(k); each band: 1.23E+00 1.27E+00 1.88E+00 1.56E+00 2.72E+00 3.05E+00 9.67E-01 2.19E+00 -1.00E-01-1.00E-01 -0.2500 0.0000 0.2500 1 4.33120E+00 kpt; spin; max resid(k); each band: 1.72E+00 1.66E+00 2.34E+00 2.40E+00 3.85E+00 4.33E+00 3.16E+00 3.88E+00 -1.00E-01-1.00E-01 0.0000 0.2500 0.2500 1 7.35933E+00 kpt; spin; max resid(k); each band: 1.98E+00 1.81E+00 1.20E+00 5.50E+00 2.63E+00 3.89E+00 4.21E+00 7.36E+00 -1.00E-01-1.00E-01 0.2500 0.2500 0.2500 1 5.47814E+00 kpt; spin; max resid(k); each band: 1.68E+00 1.43E+00 2.19E+00 1.67E+00 2.10E+00 1.85E+00 4.89E+00 5.48E+00 -1.00E-01-1.00E-01 0.5000 0.2500 0.2500 1 3.37250E+00 kpt; spin; max resid(k); each band: 1.16E+00 1.36E+00 1.72E+00 2.19E+00 1.30E+00 2.59E+00 2.52E+00 3.37E+00 -1.00E-01-1.00E-01 -0.2500 0.2500 0.2500 1 3.94496E+00 kpt; spin; max resid(k); each band: 1.73E+00 1.66E+00 2.31E+00 2.41E+00 3.88E+00 3.94E+00 2.98E+00 3.46E+00 -1.00E-01-1.00E-01 0.0000 0.5000 0.2500 1 5.93174E+00 kpt; spin; max resid(k); each band: 7.12E-01 2.69E+00 1.30E+00 3.36E+00 3.86E+00 3.22E+00 2.45E+00 5.93E+00 -1.00E-01-1.00E-01 0.2500 0.5000 0.2500 1 5.67875E+00 kpt; spin; max resid(k); each band: 1.72E+00 1.45E+00 2.23E+00 1.60E+00 2.14E+00 1.75E+00 4.99E+00 5.68E+00 -1.00E-01-1.00E-01 0.5000 0.5000 0.2500 1 2.54051E+00 kpt; spin; max resid(k); each band: 1.12E+00 1.31E+00 1.75E+00 1.55E+00 2.18E+00 2.54E+00 9.12E-01 2.04E+00 -1.00E-01-1.00E-01 -0.2500 0.5000 0.2500 1 5.67803E+00 kpt; spin; max resid(k); each band: 1.72E+00 1.45E+00 2.23E+00 1.60E+00 2.14E+00 1.75E+00 4.99E+00 5.68E+00 -1.00E-01-1.00E-01 0.0000 -0.2500 0.2500 1 7.35937E+00 kpt; spin; max resid(k); each band: 1.98E+00 1.81E+00 1.20E+00 5.50E+00 2.63E+00 3.89E+00 4.21E+00 7.36E+00 -1.00E-01-1.00E-01 0.2500 -0.2500 0.2500 1 3.94482E+00 kpt; spin; max resid(k); each band: 1.73E+00 1.66E+00 2.31E+00 2.41E+00 3.88E+00 3.94E+00 2.98E+00 3.46E+00 -1.00E-01-1.00E-01 0.5000 -0.2500 0.2500 1 3.37250E+00 kpt; spin; max resid(k); each band: 1.16E+00 1.36E+00 1.72E+00 2.19E+00 1.30E+00 2.59E+00 2.52E+00 3.37E+00 -1.00E-01-1.00E-01 -0.2500 -0.2500 0.2500 1 5.47754E+00 kpt; spin; max resid(k); each band: 1.68E+00 1.43E+00 2.19E+00 1.67E+00 2.10E+00 1.85E+00 4.89E+00 5.48E+00 -1.00E-01-1.00E-01 0.0000 0.0000 0.5000 1 1.57045E+01 kpt; spin; max resid(k); each band: 4.59E-02 3.95E+00 1.88E-01 4.77E+00 4.29E-01 3.93E+00 1.30E+01 1.57E+01 -1.00E-01-1.00E-01 0.2500 0.0000 0.5000 1 5.04409E+00 kpt; spin; max resid(k); each band: 1.55E-01 3.26E+00 1.66E+00 4.14E+00 6.33E-01 4.04E+00 1.28E+00 5.04E+00 -1.00E-01-1.00E-01 0.5000 0.0000 0.5000 1 5.28729E+00 kpt; spin; max resid(k); each band: 2.58E-01 1.91E+00 1.15E+00 2.52E+00 1.93E+00 5.29E+00 1.67E+00 1.19E+00 -1.00E-01-1.00E-01 -0.2500 0.0000 0.5000 1 5.04326E+00 kpt; spin; max resid(k); each band: 1.55E-01 3.26E+00 1.66E+00 4.14E+00 6.33E-01 4.04E+00 1.28E+00 5.04E+00 -1.00E-01-1.00E-01 0.0000 0.2500 0.5000 1 1.08970E+01 kpt; spin; max resid(k); each band: 6.65E-02 3.82E+00 2.81E-01 2.71E+00 2.40E-01 1.09E+01 4.20E+00 6.37E+00 -1.00E-01-1.00E-01 0.2500 0.2500 0.5000 1 8.39099E+00 kpt; spin; max resid(k); each band: 2.25E-01 2.99E+00 4.04E-01 4.00E+00 1.63E+00 1.36E+00 1.98E+00 8.39E+00 -1.00E-01-1.00E-01 0.5000 0.2500 0.5000 1 3.06614E+00 kpt; spin; max resid(k); each band: 5.34E-01 1.97E+00 8.62E-01 2.98E+00 1.20E+00 2.53E+00 3.07E+00 2.34E+00 -1.00E-01-1.00E-01 -0.2500 0.2500 0.5000 1 5.07445E+00 kpt; spin; max resid(k); each band: 1.56E-01 3.28E+00 1.69E+00 4.38E+00 6.04E-01 3.69E+00 1.39E+00 5.07E+00 -1.00E-01-1.00E-01 0.0000 0.5000 0.5000 1 7.64824E+00 kpt; spin; max resid(k); each band: 8.71E-02 3.54E-01 1.74E-01 7.62E+00 3.45E-01 7.65E+00 4.67E+00 2.98E+00 -1.00E-01-1.00E-01 0.2500 0.5000 0.5000 1 9.28716E+00 kpt; spin; max resid(k); each band: 2.09E-01 3.08E+00 4.17E-01 4.17E+00 1.69E+00 1.34E+00 1.97E+00 9.29E+00 -1.00E-01-1.00E-01 0.5000 0.5000 0.5000 1 4.24005E+00 kpt; spin; max resid(k); each band: 2.37E-01 1.83E+00 1.12E+00 2.54E+00 1.96E+00 4.24E+00 1.69E+00 1.19E+00 -1.00E-01-1.00E-01 -0.2500 0.5000 0.5000 1 9.28541E+00 kpt; spin; max resid(k); each band: 2.09E-01 3.08E+00 4.17E-01 4.16E+00 1.69E+00 1.34E+00 1.97E+00 9.29E+00 -1.00E-01-1.00E-01 0.0000 -0.2500 0.5000 1 1.08956E+01 kpt; spin; max resid(k); each band: 6.65E-02 3.82E+00 2.81E-01 2.71E+00 2.40E-01 1.09E+01 4.20E+00 6.37E+00 -1.00E-01-1.00E-01 0.2500 -0.2500 0.5000 1 5.07584E+00 kpt; spin; max resid(k); each band: 1.56E-01 3.28E+00 1.69E+00 4.38E+00 6.04E-01 3.69E+00 1.39E+00 5.08E+00 -1.00E-01-1.00E-01 0.5000 -0.2500 0.5000 1 3.06615E+00 kpt; spin; max resid(k); each band: 5.34E-01 1.97E+00 8.62E-01 2.98E+00 1.20E+00 2.53E+00 3.07E+00 2.34E+00 -1.00E-01-1.00E-01 -0.2500 -0.2500 0.5000 1 8.38968E+00 kpt; spin; max resid(k); each band: 2.25E-01 2.99E+00 4.04E-01 4.00E+00 1.63E+00 1.36E+00 1.98E+00 8.39E+00 -1.00E-01-1.00E-01 0.0000 0.0000 -0.2500 1 8.61648E+00 kpt; spin; max resid(k); each band: 2.00E+00 1.91E+00 2.27E+00 2.57E+00 6.04E+00 7.74E+00 6.49E+00 8.62E+00 -1.00E-01-1.00E-01 0.2500 0.0000 -0.2500 1 4.33119E+00 kpt; spin; max resid(k); each band: 1.72E+00 1.66E+00 2.34E+00 2.40E+00 3.85E+00 4.33E+00 3.16E+00 3.88E+00 -1.00E-01-1.00E-01 outwf : prtvol=0 or 1, do not print more k-points. Thirteen components of 2nd-order total energy (hartree) are 1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions kin0= 9.96296628E+00 eigvalue= 1.04295308E+00 local= 8.87416556E-01 4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs loc psp = -5.24359503E+01 Hartree= 1.50310161E+01 xc= -2.81389381E+00 note that "loc psp" includes a xc core correction that could be resolved 7,8,9: eventually, occupation + non-local contributions edocc= 3.81379978E+00 enl0= 5.03232879E-01 enl1= -7.07724934E+00 1-9 gives the relaxation energy (to be shifted if some occ is /=2.0) erelax= -3.10857088E+01 10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald fr.local= 1.24380042E+01 fr.nonlo= 2.61816128E+00 Ewald= 2.63000905E+01 13,14 Frozen wf xc core corrections (1) and (2) frxc 1 = -2.08392615E+00 frxc 2 = 9.07253828E-01 Resulting in : 2DEtotal= 0.9093874893E+01 Ha. Also 2DEtotal= 0.247456920491E+03 eV (2DErelax= -3.1085708777E+01 Ha. 2DEnonrelax= 4.0179583670E+01 Ha) ( non-var. 2DEtotal : 1.0422983830E+01 Ha) -------------------------------------------------------------------------------- Perturbation wavevector (in red.coord.) 0.500000 0.000000 0.500000 Perturbation : displacement of atom 1 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. -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t90o_DS7_WFK - newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86 - newkpt: read input wf with ikpt,npw= 4 88, make ikpt,npw= 4 88 - newkpt: read input wf with ikpt,npw= 5 88, make ikpt,npw= 5 88 - newkpt: read input wf with ikpt,npw= 6 89, make ikpt,npw= 6 89 - newkpt: read input wf with ikpt,npw= 7 89, make ikpt,npw= 7 89 - newkpt: read input wf with ikpt,npw= 8 88, make ikpt,npw= 8 88 - newkpt: read input wf with ikpt,npw= 9 43, make ikpt,npw= 9 86 - newkpt: read input wf with ikpt,npw= 10 89, make ikpt,npw= 10 89 - newkpt: read input wf with ikpt,npw= 11 43, make ikpt,npw= 11 86 - newkpt: read input wf with ikpt,npw= 12 89, make ikpt,npw= 12 89 - newkpt: read input wf with ikpt,npw= 13 88, make ikpt,npw= 13 88 - newkpt: read input wf with ikpt,npw= 14 88, make ikpt,npw= 14 88 - newkpt: read input wf with ikpt,npw= 15 89, make ikpt,npw= 15 89 - newkpt: read input wf with ikpt,npw= 16 89, make ikpt,npw= 16 89 - newkpt: read input wf with ikpt,npw= 17 98, make ikpt,npw= 17 98 - newkpt: read input wf with ikpt,npw= 18 95, make ikpt,npw= 18 95 - newkpt: read input wf with ikpt,npw= 19 82, make ikpt,npw= 19 82 - newkpt: read input wf with ikpt,npw= 20 95, make ikpt,npw= 20 95 - newkpt: read input wf with ikpt,npw= 21 95, make ikpt,npw= 21 95 - newkpt: read input wf with ikpt,npw= 22 91, make ikpt,npw= 22 91 - newkpt: read input wf with ikpt,npw= 23 91, make ikpt,npw= 23 91 - newkpt: read input wf with ikpt,npw= 24 95, make ikpt,npw= 24 95 - newkpt: read input wf with ikpt,npw= 25 82, make ikpt,npw= 25 82 - newkpt: read input wf with ikpt,npw= 26 91, make ikpt,npw= 26 91 - newkpt: read input wf with ikpt,npw= 27 82, make ikpt,npw= 27 82 - newkpt: read input wf with ikpt,npw= 28 91, make ikpt,npw= 28 91 - newkpt: read input wf with ikpt,npw= 29 95, make ikpt,npw= 29 95 - newkpt: read input wf with ikpt,npw= 30 95, make ikpt,npw= 30 95 - newkpt: read input wf with ikpt,npw= 31 91, make ikpt,npw= 31 91 - newkpt: read input wf with ikpt,npw= 32 91, make ikpt,npw= 32 91 - newkpt: read input wf with ikpt,npw= 33 52, make ikpt,npw= 33 104 - newkpt: read input wf with ikpt,npw= 34 94, make ikpt,npw= 34 94 - newkpt: read input wf with ikpt,npw= 35 42, make ikpt,npw= 35 84 - newkpt: read input wf with ikpt,npw= 36 94, make ikpt,npw= 36 94 - newkpt: read input wf with ikpt,npw= 37 94, make ikpt,npw= 37 94 - newkpt: read input wf with ikpt,npw= 38 90, make ikpt,npw= 38 90 - newkpt: read input wf with ikpt,npw= 39 90, make ikpt,npw= 39 90 - newkpt: read input wf with ikpt,npw= 40 94, make ikpt,npw= 40 94 - newkpt: read input wf with ikpt,npw= 41 42, make ikpt,npw= 41 84 - newkpt: read input wf with ikpt,npw= 42 90, make ikpt,npw= 42 90 - newkpt: read input wf with ikpt,npw= 43 42, make ikpt,npw= 43 84 - newkpt: read input wf with ikpt,npw= 44 90, make ikpt,npw= 44 90 - newkpt: read input wf with ikpt,npw= 45 94, make ikpt,npw= 45 94 - newkpt: read input wf with ikpt,npw= 46 94, make ikpt,npw= 46 94 - newkpt: read input wf with ikpt,npw= 47 90, make ikpt,npw= 47 90 - newkpt: read input wf with ikpt,npw= 48 90, make ikpt,npw= 48 90 - newkpt: read input wf with ikpt,npw= 49 98, make ikpt,npw= 49 98 - newkpt: read input wf with ikpt,npw= 50 95, make ikpt,npw= 50 95 - newkpt : prtvol=0 or 1, do not print more k-points. -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t90o_DS7_WFK - newkpt: read input wf with ikpt,npw= 35 42, make ikpt,npw= 1 84 - newkpt: read input wf with ikpt,npw= 36 94, make ikpt,npw= 2 94 - newkpt: read input wf with ikpt,npw= 33 52, make ikpt,npw= 3 104 - newkpt: read input wf with ikpt,npw= 34 94, make ikpt,npw= 4 94 - newkpt: read input wf with ikpt,npw= 39 90, make ikpt,npw= 5 90 - newkpt: read input wf with ikpt,npw= 40 94, make ikpt,npw= 6 94 - newkpt: read input wf with ikpt,npw= 37 94, make ikpt,npw= 7 94 - newkpt: read input wf with ikpt,npw= 38 90, make ikpt,npw= 8 90 - newkpt: read input wf with ikpt,npw= 43 42, make ikpt,npw= 9 84 - newkpt: read input wf with ikpt,npw= 44 90, make ikpt,npw= 10 90 - newkpt: read input wf with ikpt,npw= 41 42, make ikpt,npw= 11 84 - newkpt: read input wf with ikpt,npw= 42 90, make ikpt,npw= 12 90 - newkpt: read input wf with ikpt,npw= 47 90, make ikpt,npw= 13 90 - newkpt: read input wf with ikpt,npw= 48 90, make ikpt,npw= 14 90 - newkpt: read input wf with ikpt,npw= 45 94, make ikpt,npw= 15 94 - newkpt: read input wf with ikpt,npw= 46 94, make ikpt,npw= 16 94 - newkpt: read input wf with ikpt,npw= 51 82, make ikpt,npw= 17 82 - newkpt: read input wf with ikpt,npw= 52 95, make ikpt,npw= 18 95 - newkpt: read input wf with ikpt,npw= 49 98, make ikpt,npw= 19 98 - newkpt: read input wf with ikpt,npw= 50 95, make ikpt,npw= 20 95 - newkpt: read input wf with ikpt,npw= 55 91, make ikpt,npw= 21 91 - newkpt: read input wf with ikpt,npw= 56 95, make ikpt,npw= 22 95 - newkpt: read input wf with ikpt,npw= 53 95, make ikpt,npw= 23 95 - newkpt: read input wf with ikpt,npw= 54 91, make ikpt,npw= 24 91 - newkpt: read input wf with ikpt,npw= 59 82, make ikpt,npw= 25 82 - newkpt: read input wf with ikpt,npw= 60 91, make ikpt,npw= 26 91 - newkpt: read input wf with ikpt,npw= 57 82, make ikpt,npw= 27 82 - newkpt: read input wf with ikpt,npw= 58 91, make ikpt,npw= 28 91 - newkpt: read input wf with ikpt,npw= 63 91, make ikpt,npw= 29 91 - newkpt: read input wf with ikpt,npw= 64 91, make ikpt,npw= 30 91 - newkpt: read input wf with ikpt,npw= 61 95, make ikpt,npw= 31 95 - newkpt: read input wf with ikpt,npw= 62 95, make ikpt,npw= 32 95 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 33 86 - newkpt: read input wf with ikpt,npw= 4 88, make ikpt,npw= 34 88 - newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 35 97 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 36 88 - newkpt: read input wf with ikpt,npw= 7 89, make ikpt,npw= 37 89 - newkpt: read input wf with ikpt,npw= 8 88, make ikpt,npw= 38 88 - newkpt: read input wf with ikpt,npw= 5 88, make ikpt,npw= 39 88 - newkpt: read input wf with ikpt,npw= 6 89, make ikpt,npw= 40 89 - newkpt: read input wf with ikpt,npw= 11 43, make ikpt,npw= 41 86 - newkpt: read input wf with ikpt,npw= 12 89, make ikpt,npw= 42 89 - newkpt: read input wf with ikpt,npw= 9 43, make ikpt,npw= 43 86 - newkpt: read input wf with ikpt,npw= 10 89, make ikpt,npw= 44 89 - newkpt: read input wf with ikpt,npw= 15 89, make ikpt,npw= 45 89 - newkpt: read input wf with ikpt,npw= 16 89, make ikpt,npw= 46 89 - newkpt: read input wf with ikpt,npw= 13 88, make ikpt,npw= 47 88 - newkpt: read input wf with ikpt,npw= 14 88, make ikpt,npw= 48 88 - newkpt: read input wf with ikpt,npw= 19 82, make ikpt,npw= 49 82 - newkpt: read input wf with ikpt,npw= 20 95, make ikpt,npw= 50 95 - newkpt : prtvol=0 or 1, do not print more k-points. dfpt_looppert : total number of electrons, from k and k+q fully or partially occupied states are 8.000000E+00 and 8.000000E+00. Initialisation of the first-order wave-functions : ireadwf= 0 P newkpt: treating 10 bands with npw= 84 for ikpt= 1 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 2 by node 0 P newkpt: treating 10 bands with npw= 104 for ikpt= 3 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 4 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 5 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 6 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 7 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 8 by node 0 P newkpt: treating 10 bands with npw= 84 for ikpt= 9 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 10 by node 0 P newkpt: treating 10 bands with npw= 84 for ikpt= 11 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 12 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 13 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 14 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 15 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 16 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 17 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 18 by node 0 P newkpt: treating 10 bands with npw= 98 for ikpt= 19 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 20 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 21 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 22 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 23 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 24 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 25 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 26 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 27 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 28 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 29 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 30 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 31 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 32 by node 0 P newkpt: treating 10 bands with npw= 86 for ikpt= 33 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 34 by node 0 P newkpt: treating 10 bands with npw= 97 for ikpt= 35 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 36 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 37 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 38 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 39 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 40 by node 0 P newkpt: treating 10 bands with npw= 86 for ikpt= 41 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 42 by node 0 P newkpt: treating 10 bands with npw= 86 for ikpt= 43 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 44 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 45 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 46 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 47 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 48 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 49 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 50 by node 0 newkpt: prtvol=0 or 1, do not print more k-points. scprqt: WARNING - nstep= 1 was not enough non-SCF iterations to converge; maximum residual= 1.777E+01 exceeds tolwfr= 1.000E-14 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 2.1444E+00; max= 1.7766E+01 0.0000 0.0000 0.0000 1 8.11720E+00 kpt; spin; max resid(k); each band: 1.76E+00 9.40E-02 3.80E+00 6.90E+00 7.61E+00 2.54E+00 7.58E+00 8.12E+00 -1.00E-01-1.00E-01 0.2500 0.0000 0.0000 1 8.97483E+00 kpt; spin; max resid(k); each band: 1.74E+00 1.61E-01 3.43E+00 4.46E+00 6.04E+00 6.59E-01 4.15E+00 8.97E+00 -1.00E-01-1.00E-01 0.5000 0.0000 0.0000 1 1.07219E+01 kpt; spin; max resid(k); each band: 2.58E+00 6.69E-01 5.00E-01 2.42E-01 8.90E+00 3.92E+00 2.19E+00 1.07E+01 -1.00E-01-1.00E-01 -0.2500 0.0000 0.0000 1 8.97483E+00 kpt; spin; max resid(k); each band: 1.74E+00 1.61E-01 3.43E+00 4.46E+00 6.04E+00 6.59E-01 4.15E+00 8.97E+00 -1.00E-01-1.00E-01 0.0000 0.2500 0.0000 1 4.35468E+00 kpt; spin; max resid(k); each band: 1.56E+00 5.09E-01 2.81E+00 2.12E+00 4.35E+00 3.92E+00 2.62E+00 3.14E+00 -1.00E-01-1.00E-01 0.2500 0.2500 0.0000 1 5.08893E+00 kpt; spin; max resid(k); each band: 1.52E+00 1.23E+00 2.02E+00 6.92E-01 3.88E+00 1.71E+00 2.85E+00 5.09E+00 -1.00E-01-1.00E-01 0.5000 0.2500 0.0000 1 5.08881E+00 kpt; spin; max resid(k); each band: 1.52E+00 1.23E+00 2.02E+00 6.92E-01 3.88E+00 1.71E+00 2.85E+00 5.09E+00 -1.00E-01-1.00E-01 -0.2500 0.2500 0.0000 1 4.35468E+00 kpt; spin; max resid(k); each band: 1.56E+00 5.09E-01 2.81E+00 2.12E+00 4.35E+00 3.92E+00 2.62E+00 3.14E+00 -1.00E-01-1.00E-01 0.0000 0.5000 0.0000 1 3.19488E+00 kpt; spin; max resid(k); each band: 1.27E+00 1.02E+00 2.37E+00 9.87E-01 2.29E+00 1.73E+00 5.97E-01 3.19E+00 -1.00E-01-1.00E-01 0.2500 0.5000 0.0000 1 3.62628E+00 kpt; spin; max resid(k); each band: 1.09E+00 1.39E+00 1.69E+00 1.82E+00 2.15E+00 2.74E+00 1.20E+00 3.63E+00 -1.00E-01-1.00E-01 0.5000 0.5000 0.0000 1 3.19488E+00 kpt; spin; max resid(k); each band: 1.27E+00 1.02E+00 2.37E+00 9.87E-01 2.29E+00 1.73E+00 5.97E-01 3.19E+00 -1.00E-01-1.00E-01 -0.2500 0.5000 0.0000 1 3.62607E+00 kpt; spin; max resid(k); each band: 1.09E+00 1.38E+00 1.69E+00 1.82E+00 2.15E+00 2.74E+00 1.20E+00 3.63E+00 -1.00E-01-1.00E-01 0.0000 -0.2500 0.0000 1 4.35468E+00 kpt; spin; max resid(k); each band: 1.56E+00 5.09E-01 2.81E+00 2.12E+00 4.35E+00 3.92E+00 2.62E+00 3.14E+00 -1.00E-01-1.00E-01 0.2500 -0.2500 0.0000 1 4.35470E+00 kpt; spin; max resid(k); each band: 1.56E+00 5.09E-01 2.81E+00 2.12E+00 4.35E+00 3.92E+00 2.62E+00 3.14E+00 -1.00E-01-1.00E-01 0.5000 -0.2500 0.0000 1 5.08881E+00 kpt; spin; max resid(k); each band: 1.52E+00 1.23E+00 2.02E+00 6.92E-01 3.88E+00 1.71E+00 2.85E+00 5.09E+00 -1.00E-01-1.00E-01 -0.2500 -0.2500 0.0000 1 5.08881E+00 kpt; spin; max resid(k); each band: 1.52E+00 1.23E+00 2.02E+00 6.92E-01 3.88E+00 1.71E+00 2.85E+00 5.09E+00 -1.00E-01-1.00E-01 0.0000 0.0000 0.2500 1 8.39877E+00 kpt; spin; max resid(k); each band: 1.76E+00 1.72E+00 2.22E+00 2.97E+00 7.25E+00 7.58E+00 8.01E+00 8.40E+00 -1.00E-01-1.00E-01 0.2500 0.0000 0.2500 1 8.38631E+00 kpt; spin; max resid(k); each band: 1.74E+00 1.66E+00 1.29E+00 5.75E+00 2.98E+00 5.23E+00 4.45E+00 8.39E+00 -1.00E-01-1.00E-01 0.5000 0.0000 0.2500 1 6.28413E+00 kpt; spin; max resid(k); each band: 6.32E-01 2.48E+00 1.29E+00 3.50E+00 5.54E+00 3.92E+00 2.68E+00 6.28E+00 -1.00E-01-1.00E-01 -0.2500 0.0000 0.2500 1 8.38621E+00 kpt; spin; max resid(k); each band: 1.74E+00 1.66E+00 1.29E+00 5.75E+00 2.98E+00 5.23E+00 4.45E+00 8.39E+00 -1.00E-01-1.00E-01 0.0000 0.2500 0.2500 1 3.91933E+00 kpt; spin; max resid(k); each band: 1.55E+00 1.49E+00 2.11E+00 2.39E+00 3.72E+00 3.92E+00 2.68E+00 3.18E+00 -1.00E-01-1.00E-01 0.2500 0.2500 0.2500 1 5.20412E+00 kpt; spin; max resid(k); each band: 1.49E+00 1.28E+00 2.01E+00 1.51E+00 1.96E+00 1.82E+00 4.49E+00 5.20E+00 -1.00E-01-1.00E-01 0.5000 0.2500 0.2500 1 5.20400E+00 kpt; spin; max resid(k); each band: 1.49E+00 1.28E+00 2.01E+00 1.51E+00 1.96E+00 1.82E+00 4.49E+00 5.20E+00 -1.00E-01-1.00E-01 -0.2500 0.2500 0.2500 1 3.91915E+00 kpt; spin; max resid(k); each band: 1.55E+00 1.49E+00 2.11E+00 2.39E+00 3.72E+00 3.92E+00 2.68E+00 3.18E+00 -1.00E-01-1.00E-01 0.0000 0.5000 0.2500 1 2.41213E+00 kpt; spin; max resid(k); each band: 1.03E+00 1.26E+00 1.67E+00 1.49E+00 2.10E+00 2.41E+00 7.25E-01 1.94E+00 -1.00E-01-1.00E-01 0.2500 0.5000 0.2500 1 3.15974E+00 kpt; spin; max resid(k); each band: 1.12E+00 1.24E+00 1.67E+00 2.02E+00 1.16E+00 2.28E+00 2.41E+00 3.16E+00 -1.00E-01-1.00E-01 0.5000 0.5000 0.2500 1 2.41213E+00 kpt; spin; max resid(k); each band: 1.03E+00 1.26E+00 1.67E+00 1.49E+00 2.10E+00 2.41E+00 7.25E-01 1.94E+00 -1.00E-01-1.00E-01 -0.2500 0.5000 0.2500 1 3.15957E+00 kpt; spin; max resid(k); each band: 1.12E+00 1.24E+00 1.67E+00 2.02E+00 1.16E+00 2.28E+00 2.41E+00 3.16E+00 -1.00E-01-1.00E-01 0.0000 -0.2500 0.2500 1 3.91915E+00 kpt; spin; max resid(k); each band: 1.55E+00 1.49E+00 2.11E+00 2.39E+00 3.72E+00 3.92E+00 2.68E+00 3.18E+00 -1.00E-01-1.00E-01 0.2500 -0.2500 0.2500 1 3.91910E+00 kpt; spin; max resid(k); each band: 1.55E+00 1.49E+00 2.11E+00 2.39E+00 3.72E+00 3.92E+00 2.68E+00 3.18E+00 -1.00E-01-1.00E-01 0.5000 -0.2500 0.2500 1 5.20400E+00 kpt; spin; max resid(k); each band: 1.49E+00 1.28E+00 2.01E+00 1.51E+00 1.96E+00 1.82E+00 4.49E+00 5.20E+00 -1.00E-01-1.00E-01 -0.2500 -0.2500 0.2500 1 5.20400E+00 kpt; spin; max resid(k); each band: 1.49E+00 1.28E+00 2.01E+00 1.51E+00 1.96E+00 1.82E+00 4.49E+00 5.20E+00 -1.00E-01-1.00E-01 0.0000 0.0000 0.5000 1 1.77657E+01 kpt; spin; max resid(k); each band: 3.36E-02 3.54E+00 9.90E-02 5.28E+00 3.44E+00 1.46E+00 1.54E+01 1.78E+01 -1.00E-01-1.00E-01 0.2500 0.0000 0.5000 1 1.20727E+01 kpt; spin; max resid(k); each band: 5.23E-02 3.37E+00 2.79E-01 2.62E+00 1.41E-01 1.21E+01 3.96E+00 6.48E+00 -1.00E-01-1.00E-01 0.5000 0.0000 0.5000 1 1.19341E+01 kpt; spin; max resid(k); each band: 7.60E-02 2.94E-01 2.50E-01 7.28E+00 4.13E-01 1.19E+01 4.85E+00 3.21E+00 -1.00E-01-1.00E-01 -0.2500 0.0000 0.5000 1 1.20726E+01 kpt; spin; max resid(k); each band: 5.23E-02 3.37E+00 2.79E-01 2.62E+00 1.41E-01 1.21E+01 3.96E+00 6.48E+00 -1.00E-01-1.00E-01 0.0000 0.2500 0.5000 1 4.49508E+00 kpt; spin; max resid(k); each band: 1.50E-01 2.92E+00 1.66E+00 4.20E+00 5.72E-01 3.58E+00 1.41E+00 4.50E+00 -1.00E-01-1.00E-01 0.2500 0.2500 0.5000 1 7.62020E+00 kpt; spin; max resid(k); each band: 1.95E-01 2.63E+00 4.12E-01 3.55E+00 1.63E+00 1.30E+00 1.80E+00 7.62E+00 -1.00E-01-1.00E-01 0.5000 0.2500 0.5000 1 7.61987E+00 kpt; spin; max resid(k); each band: 1.95E-01 2.63E+00 4.12E-01 3.55E+00 1.63E+00 1.30E+00 1.80E+00 7.62E+00 -1.00E-01-1.00E-01 -0.2500 0.2500 0.5000 1 4.49522E+00 kpt; spin; max resid(k); each band: 1.50E-01 2.92E+00 1.66E+00 4.20E+00 5.72E-01 3.58E+00 1.41E+00 4.50E+00 -1.00E-01-1.00E-01 0.0000 0.5000 0.5000 1 4.20398E+00 kpt; spin; max resid(k); each band: 2.32E-01 1.56E+00 1.11E+00 2.50E+00 1.87E+00 4.20E+00 1.39E+00 8.25E-01 -1.00E-01-1.00E-01 0.2500 0.5000 0.5000 1 3.19023E+00 kpt; spin; max resid(k); each band: 5.24E-01 1.88E+00 8.46E-01 3.03E+00 1.22E+00 2.18E+00 3.19E+00 2.51E+00 -1.00E-01-1.00E-01 0.5000 0.5000 0.5000 1 4.20398E+00 kpt; spin; max resid(k); each band: 2.32E-01 1.56E+00 1.11E+00 2.50E+00 1.87E+00 4.20E+00 1.39E+00 8.25E-01 -1.00E-01-1.00E-01 -0.2500 0.5000 0.5000 1 3.19021E+00 kpt; spin; max resid(k); each band: 5.24E-01 1.88E+00 8.46E-01 3.03E+00 1.22E+00 2.18E+00 3.19E+00 2.51E+00 -1.00E-01-1.00E-01 0.0000 -0.2500 0.5000 1 4.49522E+00 kpt; spin; max resid(k); each band: 1.50E-01 2.92E+00 1.66E+00 4.20E+00 5.72E-01 3.58E+00 1.41E+00 4.50E+00 -1.00E-01-1.00E-01 0.2500 -0.2500 0.5000 1 4.49531E+00 kpt; spin; max resid(k); each band: 1.50E-01 2.92E+00 1.66E+00 4.20E+00 5.72E-01 3.58E+00 1.41E+00 4.50E+00 -1.00E-01-1.00E-01 0.5000 -0.2500 0.5000 1 7.61987E+00 kpt; spin; max resid(k); each band: 1.95E-01 2.63E+00 4.12E-01 3.55E+00 1.63E+00 1.30E+00 1.80E+00 7.62E+00 -1.00E-01-1.00E-01 -0.2500 -0.2500 0.5000 1 7.61988E+00 kpt; spin; max resid(k); each band: 1.95E-01 2.63E+00 4.12E-01 3.55E+00 1.63E+00 1.30E+00 1.80E+00 7.62E+00 -1.00E-01-1.00E-01 0.0000 0.0000 -0.2500 1 8.39878E+00 kpt; spin; max resid(k); each band: 1.76E+00 1.72E+00 2.22E+00 2.97E+00 7.25E+00 7.58E+00 8.01E+00 8.40E+00 -1.00E-01-1.00E-01 0.2500 0.0000 -0.2500 1 8.38631E+00 kpt; spin; max resid(k); each band: 1.74E+00 1.66E+00 1.29E+00 5.75E+00 2.98E+00 5.23E+00 4.45E+00 8.39E+00 -1.00E-01-1.00E-01 outwf : prtvol=0 or 1, do not print more k-points. Thirteen components of 2nd-order total energy (hartree) are 1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions kin0= 8.53324794E+00 eigvalue= 9.04266695E-01 local= 8.65270926E-01 4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs loc psp = -2.50002275E+01 Hartree= 2.44916445E+00 xc= -1.40416250E+00 note that "loc psp" includes a xc core correction that could be resolved 7,8,9: eventually, occupation + non-local contributions edocc= 3.09245007E+00 enl0= 4.54697996E-01 enl1= -6.58918052E+00 1-9 gives the relaxation energy (to be shifted if some occ is /=2.0) erelax= -1.66944725E+01 10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald fr.local= 1.24380042E+01 fr.nonlo= 2.61816128E+00 Ewald= 5.41135294E+00 13,14 Frozen wf xc core corrections (1) and (2) frxc 1 = -2.01062822E+00 frxc 2 = 9.07253828E-01 Resulting in : 2DEtotal= 0.2669671539E+01 Ha. Also 2DEtotal= 0.726454570236E+02 eV (2DErelax= -1.6694472477E+01 Ha. 2DEnonrelax= 1.9364144016E+01 Ha) ( non-var. 2DEtotal : 3.5694399902E+00 Ha) -------------------------------------------------------------------------------- Perturbation wavevector (in red.coord.) 0.500000 0.000000 0.500000 Perturbation : displacement of atom 1 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. -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t90o_DS7_WFK - newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86 - newkpt: read input wf with ikpt,npw= 4 88, make ikpt,npw= 4 88 - newkpt: read input wf with ikpt,npw= 5 88, make ikpt,npw= 5 88 - newkpt: read input wf with ikpt,npw= 6 89, make ikpt,npw= 6 89 - newkpt: read input wf with ikpt,npw= 7 89, make ikpt,npw= 7 89 - newkpt: read input wf with ikpt,npw= 8 88, make ikpt,npw= 8 88 - newkpt: read input wf with ikpt,npw= 9 43, make ikpt,npw= 9 86 - newkpt: read input wf with ikpt,npw= 10 89, make ikpt,npw= 10 89 - newkpt: read input wf with ikpt,npw= 11 43, make ikpt,npw= 11 86 - newkpt: read input wf with ikpt,npw= 12 89, make ikpt,npw= 12 89 - newkpt: read input wf with ikpt,npw= 13 88, make ikpt,npw= 13 88 - newkpt: read input wf with ikpt,npw= 14 88, make ikpt,npw= 14 88 - newkpt: read input wf with ikpt,npw= 15 89, make ikpt,npw= 15 89 - newkpt: read input wf with ikpt,npw= 16 89, make ikpt,npw= 16 89 - newkpt: read input wf with ikpt,npw= 17 98, make ikpt,npw= 17 98 - newkpt: read input wf with ikpt,npw= 18 95, make ikpt,npw= 18 95 - newkpt: read input wf with ikpt,npw= 19 82, make ikpt,npw= 19 82 - newkpt: read input wf with ikpt,npw= 20 95, make ikpt,npw= 20 95 - newkpt: read input wf with ikpt,npw= 21 95, make ikpt,npw= 21 95 - newkpt: read input wf with ikpt,npw= 22 91, make ikpt,npw= 22 91 - newkpt: read input wf with ikpt,npw= 23 91, make ikpt,npw= 23 91 - newkpt: read input wf with ikpt,npw= 24 95, make ikpt,npw= 24 95 - newkpt: read input wf with ikpt,npw= 25 82, make ikpt,npw= 25 82 - newkpt: read input wf with ikpt,npw= 26 91, make ikpt,npw= 26 91 - newkpt: read input wf with ikpt,npw= 27 82, make ikpt,npw= 27 82 - newkpt: read input wf with ikpt,npw= 28 91, make ikpt,npw= 28 91 - newkpt: read input wf with ikpt,npw= 29 95, make ikpt,npw= 29 95 - newkpt: read input wf with ikpt,npw= 30 95, make ikpt,npw= 30 95 - newkpt: read input wf with ikpt,npw= 31 91, make ikpt,npw= 31 91 - newkpt: read input wf with ikpt,npw= 32 91, make ikpt,npw= 32 91 - newkpt: read input wf with ikpt,npw= 33 52, make ikpt,npw= 33 104 - newkpt: read input wf with ikpt,npw= 34 94, make ikpt,npw= 34 94 - newkpt: read input wf with ikpt,npw= 35 42, make ikpt,npw= 35 84 - newkpt: read input wf with ikpt,npw= 36 94, make ikpt,npw= 36 94 - newkpt: read input wf with ikpt,npw= 37 94, make ikpt,npw= 37 94 - newkpt: read input wf with ikpt,npw= 38 90, make ikpt,npw= 38 90 - newkpt: read input wf with ikpt,npw= 39 90, make ikpt,npw= 39 90 - newkpt: read input wf with ikpt,npw= 40 94, make ikpt,npw= 40 94 - newkpt: read input wf with ikpt,npw= 41 42, make ikpt,npw= 41 84 - newkpt: read input wf with ikpt,npw= 42 90, make ikpt,npw= 42 90 - newkpt: read input wf with ikpt,npw= 43 42, make ikpt,npw= 43 84 - newkpt: read input wf with ikpt,npw= 44 90, make ikpt,npw= 44 90 - newkpt: read input wf with ikpt,npw= 45 94, make ikpt,npw= 45 94 - newkpt: read input wf with ikpt,npw= 46 94, make ikpt,npw= 46 94 - newkpt: read input wf with ikpt,npw= 47 90, make ikpt,npw= 47 90 - newkpt: read input wf with ikpt,npw= 48 90, make ikpt,npw= 48 90 - newkpt: read input wf with ikpt,npw= 49 98, make ikpt,npw= 49 98 - newkpt: read input wf with ikpt,npw= 50 95, make ikpt,npw= 50 95 - newkpt : prtvol=0 or 1, do not print more k-points. -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t90o_DS7_WFK - newkpt: read input wf with ikpt,npw= 35 42, make ikpt,npw= 1 84 - newkpt: read input wf with ikpt,npw= 36 94, make ikpt,npw= 2 94 - newkpt: read input wf with ikpt,npw= 33 52, make ikpt,npw= 3 104 - newkpt: read input wf with ikpt,npw= 34 94, make ikpt,npw= 4 94 - newkpt: read input wf with ikpt,npw= 39 90, make ikpt,npw= 5 90 - newkpt: read input wf with ikpt,npw= 40 94, make ikpt,npw= 6 94 - newkpt: read input wf with ikpt,npw= 37 94, make ikpt,npw= 7 94 - newkpt: read input wf with ikpt,npw= 38 90, make ikpt,npw= 8 90 - newkpt: read input wf with ikpt,npw= 43 42, make ikpt,npw= 9 84 - newkpt: read input wf with ikpt,npw= 44 90, make ikpt,npw= 10 90 - newkpt: read input wf with ikpt,npw= 41 42, make ikpt,npw= 11 84 - newkpt: read input wf with ikpt,npw= 42 90, make ikpt,npw= 12 90 - newkpt: read input wf with ikpt,npw= 47 90, make ikpt,npw= 13 90 - newkpt: read input wf with ikpt,npw= 48 90, make ikpt,npw= 14 90 - newkpt: read input wf with ikpt,npw= 45 94, make ikpt,npw= 15 94 - newkpt: read input wf with ikpt,npw= 46 94, make ikpt,npw= 16 94 - newkpt: read input wf with ikpt,npw= 51 82, make ikpt,npw= 17 82 - newkpt: read input wf with ikpt,npw= 52 95, make ikpt,npw= 18 95 - newkpt: read input wf with ikpt,npw= 49 98, make ikpt,npw= 19 98 - newkpt: read input wf with ikpt,npw= 50 95, make ikpt,npw= 20 95 - newkpt: read input wf with ikpt,npw= 55 91, make ikpt,npw= 21 91 - newkpt: read input wf with ikpt,npw= 56 95, make ikpt,npw= 22 95 - newkpt: read input wf with ikpt,npw= 53 95, make ikpt,npw= 23 95 - newkpt: read input wf with ikpt,npw= 54 91, make ikpt,npw= 24 91 - newkpt: read input wf with ikpt,npw= 59 82, make ikpt,npw= 25 82 - newkpt: read input wf with ikpt,npw= 60 91, make ikpt,npw= 26 91 - newkpt: read input wf with ikpt,npw= 57 82, make ikpt,npw= 27 82 - newkpt: read input wf with ikpt,npw= 58 91, make ikpt,npw= 28 91 - newkpt: read input wf with ikpt,npw= 63 91, make ikpt,npw= 29 91 - newkpt: read input wf with ikpt,npw= 64 91, make ikpt,npw= 30 91 - newkpt: read input wf with ikpt,npw= 61 95, make ikpt,npw= 31 95 - newkpt: read input wf with ikpt,npw= 62 95, make ikpt,npw= 32 95 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 33 86 - newkpt: read input wf with ikpt,npw= 4 88, make ikpt,npw= 34 88 - newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 35 97 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 36 88 - newkpt: read input wf with ikpt,npw= 7 89, make ikpt,npw= 37 89 - newkpt: read input wf with ikpt,npw= 8 88, make ikpt,npw= 38 88 - newkpt: read input wf with ikpt,npw= 5 88, make ikpt,npw= 39 88 - newkpt: read input wf with ikpt,npw= 6 89, make ikpt,npw= 40 89 - newkpt: read input wf with ikpt,npw= 11 43, make ikpt,npw= 41 86 - newkpt: read input wf with ikpt,npw= 12 89, make ikpt,npw= 42 89 - newkpt: read input wf with ikpt,npw= 9 43, make ikpt,npw= 43 86 - newkpt: read input wf with ikpt,npw= 10 89, make ikpt,npw= 44 89 - newkpt: read input wf with ikpt,npw= 15 89, make ikpt,npw= 45 89 - newkpt: read input wf with ikpt,npw= 16 89, make ikpt,npw= 46 89 - newkpt: read input wf with ikpt,npw= 13 88, make ikpt,npw= 47 88 - newkpt: read input wf with ikpt,npw= 14 88, make ikpt,npw= 48 88 - newkpt: read input wf with ikpt,npw= 19 82, make ikpt,npw= 49 82 - newkpt: read input wf with ikpt,npw= 20 95, make ikpt,npw= 50 95 - newkpt : prtvol=0 or 1, do not print more k-points. dfpt_looppert : total number of electrons, from k and k+q fully or partially occupied states are 8.000000E+00 and 8.000000E+00. Initialisation of the first-order wave-functions : ireadwf= 0 P newkpt: treating 10 bands with npw= 84 for ikpt= 1 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 2 by node 0 P newkpt: treating 10 bands with npw= 104 for ikpt= 3 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 4 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 5 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 6 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 7 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 8 by node 0 P newkpt: treating 10 bands with npw= 84 for ikpt= 9 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 10 by node 0 P newkpt: treating 10 bands with npw= 84 for ikpt= 11 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 12 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 13 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 14 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 15 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 16 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 17 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 18 by node 0 P newkpt: treating 10 bands with npw= 98 for ikpt= 19 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 20 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 21 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 22 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 23 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 24 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 25 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 26 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 27 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 28 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 29 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 30 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 31 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 32 by node 0 P newkpt: treating 10 bands with npw= 86 for ikpt= 33 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 34 by node 0 P newkpt: treating 10 bands with npw= 97 for ikpt= 35 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 36 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 37 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 38 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 39 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 40 by node 0 P newkpt: treating 10 bands with npw= 86 for ikpt= 41 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 42 by node 0 P newkpt: treating 10 bands with npw= 86 for ikpt= 43 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 44 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 45 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 46 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 47 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 48 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 49 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 50 by node 0 newkpt: prtvol=0 or 1, do not print more k-points. scprqt: WARNING - nstep= 1 was not enough non-SCF iterations to converge; maximum residual= 2.822E+01 exceeds tolwfr= 1.000E-14 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 5.2963E+00; max= 2.8219E+01 0.0000 0.0000 0.0000 1 2.82194E+01 kpt; spin; max resid(k); each band: 4.91E+00 3.65E+00 1.18E+00 2.01E+00 2.07E+00 2.82E+01 2.11E+00 2.23E+00 -1.00E-01-1.00E-01 0.2500 0.0000 0.0000 1 2.37961E+01 kpt; spin; max resid(k); each band: 4.81E+00 4.41E+00 1.00E+00 4.37E+00 6.17E+00 1.26E+01 1.10E+00 2.38E+01 -1.00E-01-1.00E-01 0.5000 0.0000 0.0000 1 2.81038E+01 kpt; spin; max resid(k); each band: 6.95E+00 2.19E+00 9.59E+00 6.10E+00 2.97E+00 1.55E+00 5.02E-01 2.81E+01 -1.00E-01-1.00E-01 -0.2500 0.0000 0.0000 1 2.37961E+01 kpt; spin; max resid(k); each band: 4.81E+00 4.41E+00 1.00E+00 4.37E+00 6.17E+00 1.26E+01 1.10E+00 2.38E+01 -1.00E-01-1.00E-01 0.0000 0.2500 0.0000 1 2.33298E+01 kpt; spin; max resid(k); each band: 4.81E+00 4.38E+00 1.02E+00 4.18E+00 6.13E+00 1.31E+01 1.14E+00 2.33E+01 -1.00E-01-1.00E-01 0.2500 0.2500 0.0000 1 1.08358E+01 kpt; spin; max resid(k); each band: 4.60E+00 4.36E+00 2.83E+00 6.65E+00 3.44E+00 1.06E+01 1.08E+01 3.93E+00 -1.00E-01-1.00E-01 0.5000 0.2500 0.0000 1 1.08358E+01 kpt; spin; max resid(k); each band: 4.60E+00 4.36E+00 2.83E+00 6.65E+00 3.44E+00 1.06E+01 1.08E+01 3.93E+00 -1.00E-01-1.00E-01 -0.2500 0.2500 0.0000 1 2.33298E+01 kpt; spin; max resid(k); each band: 4.81E+00 4.38E+00 1.02E+00 4.18E+00 6.13E+00 1.31E+01 1.14E+00 2.33E+01 -1.00E-01-1.00E-01 0.0000 0.5000 0.0000 1 2.37177E+01 kpt; spin; max resid(k); each band: 6.78E+00 2.14E+00 8.64E+00 5.93E+00 2.41E+00 1.45E+00 6.05E-01 2.37E+01 -1.00E-01-1.00E-01 0.2500 0.5000 0.0000 1 1.10708E+01 kpt; spin; max resid(k); each band: 4.59E+00 4.32E+00 2.84E+00 6.75E+00 3.42E+00 1.04E+01 1.11E+01 4.01E+00 -1.00E-01-1.00E-01 0.5000 0.5000 0.0000 1 2.37177E+01 kpt; spin; max resid(k); each band: 6.78E+00 2.14E+00 8.64E+00 5.93E+00 2.41E+00 1.45E+00 6.05E-01 2.37E+01 -1.00E-01-1.00E-01 -0.2500 0.5000 0.0000 1 1.10708E+01 kpt; spin; max resid(k); each band: 4.59E+00 4.32E+00 2.84E+00 6.75E+00 3.42E+00 1.04E+01 1.11E+01 4.01E+00 -1.00E-01-1.00E-01 0.0000 -0.2500 0.0000 1 2.33298E+01 kpt; spin; max resid(k); each band: 4.81E+00 4.38E+00 1.02E+00 4.18E+00 6.13E+00 1.31E+01 1.14E+00 2.33E+01 -1.00E-01-1.00E-01 0.2500 -0.2500 0.0000 1 2.33298E+01 kpt; spin; max resid(k); each band: 4.81E+00 4.38E+00 1.02E+00 4.18E+00 6.13E+00 1.31E+01 1.14E+00 2.33E+01 -1.00E-01-1.00E-01 0.5000 -0.2500 0.0000 1 1.08358E+01 kpt; spin; max resid(k); each band: 4.60E+00 4.36E+00 2.83E+00 6.65E+00 3.44E+00 1.06E+01 1.08E+01 3.93E+00 -1.00E-01-1.00E-01 -0.2500 -0.2500 0.0000 1 1.08358E+01 kpt; spin; max resid(k); each band: 4.60E+00 4.36E+00 2.83E+00 6.65E+00 3.44E+00 1.06E+01 1.08E+01 3.93E+00 -1.00E-01-1.00E-01 0.0000 0.0000 0.2500 1 2.12247E+01 kpt; spin; max resid(k); each band: 4.55E+00 2.86E+00 3.45E+00 2.12E+01 4.17E+00 4.28E+00 4.09E+00 4.18E+00 -1.00E-01-1.00E-01 0.2500 0.0000 0.2500 1 1.78297E+01 kpt; spin; max resid(k); each band: 4.57E+00 3.11E+00 5.85E+00 3.56E+00 5.85E+00 1.78E+01 2.43E+00 1.61E+01 -1.00E-01-1.00E-01 0.5000 0.0000 0.2500 1 1.43903E+01 kpt; spin; max resid(k); each band: 2.25E+00 6.29E+00 5.35E+00 4.43E+00 9.15E+00 6.90E+00 2.12E+00 1.44E+01 -1.00E-01-1.00E-01 -0.2500 0.0000 0.2500 1 1.78297E+01 kpt; spin; max resid(k); each band: 4.57E+00 3.11E+00 5.85E+00 3.56E+00 5.85E+00 1.78E+01 2.43E+00 1.61E+01 -1.00E-01-1.00E-01 0.0000 0.2500 0.2500 1 1.91073E+01 kpt; spin; max resid(k); each band: 4.55E+00 3.08E+00 5.67E+00 3.30E+00 6.03E+00 1.91E+01 2.29E+00 1.42E+01 -1.00E-01-1.00E-01 0.2500 0.2500 0.2500 1 1.25865E+01 kpt; spin; max resid(k); each band: 4.45E+00 2.76E+00 2.56E+00 8.83E+00 6.73E+00 1.26E+01 7.29E+00 7.03E+00 -1.00E-01-1.00E-01 0.5000 0.2500 0.2500 1 1.25865E+01 kpt; spin; max resid(k); each band: 4.45E+00 2.76E+00 2.56E+00 8.83E+00 6.73E+00 1.26E+01 7.29E+00 7.03E+00 -1.00E-01-1.00E-01 -0.2500 0.2500 0.2500 1 1.91073E+01 kpt; spin; max resid(k); each band: 4.55E+00 3.08E+00 5.67E+00 3.30E+00 6.03E+00 1.91E+01 2.29E+00 1.42E+01 -1.00E-01-1.00E-01 0.0000 0.5000 0.2500 1 1.35062E+01 kpt; spin; max resid(k); each band: 2.18E+00 6.12E+00 5.22E+00 4.40E+00 8.68E+00 5.67E+00 1.86E+00 1.35E+01 -1.00E-01-1.00E-01 0.2500 0.5000 0.2500 1 1.21889E+01 kpt; spin; max resid(k); each band: 4.43E+00 2.76E+00 2.56E+00 8.86E+00 6.87E+00 1.22E+01 6.62E+00 6.68E+00 -1.00E-01-1.00E-01 0.5000 0.5000 0.2500 1 1.35062E+01 kpt; spin; max resid(k); each band: 2.18E+00 6.12E+00 5.22E+00 4.40E+00 8.68E+00 5.67E+00 1.86E+00 1.35E+01 -1.00E-01-1.00E-01 -0.2500 0.5000 0.2500 1 1.21889E+01 kpt; spin; max resid(k); each band: 4.43E+00 2.76E+00 2.56E+00 8.86E+00 6.87E+00 1.22E+01 6.62E+00 6.68E+00 -1.00E-01-1.00E-01 0.0000 -0.2500 0.2500 1 1.91073E+01 kpt; spin; max resid(k); each band: 4.55E+00 3.08E+00 5.67E+00 3.30E+00 6.03E+00 1.91E+01 2.29E+00 1.42E+01 -1.00E-01-1.00E-01 0.2500 -0.2500 0.2500 1 1.91073E+01 kpt; spin; max resid(k); each band: 4.55E+00 3.08E+00 5.67E+00 3.30E+00 6.03E+00 1.91E+01 2.29E+00 1.42E+01 -1.00E-01-1.00E-01 0.5000 -0.2500 0.2500 1 1.25865E+01 kpt; spin; max resid(k); each band: 4.45E+00 2.76E+00 2.56E+00 8.83E+00 6.73E+00 1.26E+01 7.29E+00 7.03E+00 -1.00E-01-1.00E-01 -0.2500 -0.2500 0.2500 1 1.25865E+01 kpt; spin; max resid(k); each band: 4.45E+00 2.76E+00 2.56E+00 8.83E+00 6.73E+00 1.26E+01 7.29E+00 7.03E+00 -1.00E-01-1.00E-01 0.0000 0.0000 0.5000 1 1.45572E+01 kpt; spin; max resid(k); each band: 1.44E+00 5.88E+00 3.28E+00 1.46E+01 1.08E+01 9.84E+00 4.62E+00 4.37E+00 -1.00E-01-1.00E-01 0.2500 0.0000 0.5000 1 1.09011E+01 kpt; spin; max resid(k); each band: 1.73E+00 6.01E+00 5.56E+00 8.80E+00 4.16E+00 1.09E+01 1.01E+01 1.58E+00 -1.00E-01-1.00E-01 0.5000 0.0000 0.5000 1 2.15322E+01 kpt; spin; max resid(k); each band: 1.97E+00 4.73E-01 3.99E+00 1.18E+01 6.08E+00 2.15E+01 1.24E+01 8.42E-01 -1.00E-01-1.00E-01 -0.2500 0.0000 0.5000 1 1.09011E+01 kpt; spin; max resid(k); each band: 1.73E+00 6.01E+00 5.56E+00 8.80E+00 4.16E+00 1.09E+01 1.01E+01 1.58E+00 -1.00E-01-1.00E-01 0.0000 0.2500 0.5000 1 1.07657E+01 kpt; spin; max resid(k); each band: 1.70E+00 6.02E+00 5.62E+00 8.98E+00 3.97E+00 1.03E+01 1.08E+01 1.79E+00 -1.00E-01-1.00E-01 0.2500 0.2500 0.5000 1 1.97293E+01 kpt; spin; max resid(k); each band: 2.33E+00 5.04E+00 3.03E+00 1.48E+00 6.68E+00 1.97E+01 1.19E+01 2.60E+00 -1.00E-01-1.00E-01 0.5000 0.2500 0.5000 1 1.97293E+01 kpt; spin; max resid(k); each band: 2.33E+00 5.04E+00 3.03E+00 1.48E+00 6.68E+00 1.97E+01 1.19E+01 2.60E+00 -1.00E-01-1.00E-01 -0.2500 0.2500 0.5000 1 1.07657E+01 kpt; spin; max resid(k); each band: 1.70E+00 6.02E+00 5.62E+00 8.98E+00 3.97E+00 1.03E+01 1.08E+01 1.79E+00 -1.00E-01-1.00E-01 0.0000 0.5000 0.5000 1 2.17928E+01 kpt; spin; max resid(k); each band: 1.97E+00 5.10E-01 4.18E+00 1.15E+01 6.56E+00 2.18E+01 1.18E+01 8.49E-01 -1.00E-01-1.00E-01 0.2500 0.5000 0.5000 1 2.01171E+01 kpt; spin; max resid(k); each band: 2.38E+00 5.04E+00 3.10E+00 1.51E+00 6.79E+00 2.01E+01 1.27E+01 3.02E+00 -1.00E-01-1.00E-01 0.5000 0.5000 0.5000 1 2.17928E+01 kpt; spin; max resid(k); each band: 1.97E+00 5.10E-01 4.18E+00 1.15E+01 6.56E+00 2.18E+01 1.18E+01 8.49E-01 -1.00E-01-1.00E-01 -0.2500 0.5000 0.5000 1 2.01172E+01 kpt; spin; max resid(k); each band: 2.38E+00 5.04E+00 3.10E+00 1.51E+00 6.79E+00 2.01E+01 1.27E+01 3.02E+00 -1.00E-01-1.00E-01 0.0000 -0.2500 0.5000 1 1.07657E+01 kpt; spin; max resid(k); each band: 1.70E+00 6.02E+00 5.62E+00 8.98E+00 3.97E+00 1.03E+01 1.08E+01 1.79E+00 -1.00E-01-1.00E-01 0.2500 -0.2500 0.5000 1 1.07657E+01 kpt; spin; max resid(k); each band: 1.70E+00 6.02E+00 5.62E+00 8.98E+00 3.97E+00 1.03E+01 1.08E+01 1.79E+00 -1.00E-01-1.00E-01 0.5000 -0.2500 0.5000 1 1.97293E+01 kpt; spin; max resid(k); each band: 2.33E+00 5.04E+00 3.03E+00 1.48E+00 6.68E+00 1.97E+01 1.19E+01 2.60E+00 -1.00E-01-1.00E-01 -0.2500 -0.2500 0.5000 1 1.97293E+01 kpt; spin; max resid(k); each band: 2.33E+00 5.04E+00 3.03E+00 1.48E+00 6.68E+00 1.97E+01 1.19E+01 2.60E+00 -1.00E-01-1.00E-01 0.0000 0.0000 -0.2500 1 2.12247E+01 kpt; spin; max resid(k); each band: 4.55E+00 2.86E+00 3.45E+00 2.12E+01 4.17E+00 4.28E+00 4.09E+00 4.18E+00 -1.00E-01-1.00E-01 0.2500 0.0000 -0.2500 1 1.78297E+01 kpt; spin; max resid(k); each band: 4.57E+00 3.11E+00 5.85E+00 3.56E+00 5.85E+00 1.78E+01 2.43E+00 1.61E+01 -1.00E-01-1.00E-01 outwf : prtvol=0 or 1, do not print more k-points. Thirteen components of 2nd-order total energy (hartree) are 1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions kin0= 2.49402318E+01 eigvalue= 2.47862999E+00 local= 2.02845409E+00 4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs loc psp = -8.19240029E+01 Hartree= 1.30060983E+01 xc= -2.99688316E+00 note that "loc psp" includes a xc core correction that could be resolved 7,8,9: eventually, occupation + non-local contributions edocc= 6.03136428E+00 enl0= 1.35145414E+00 enl1= -1.71431659E+01 1-9 gives the relaxation energy (to be shifted if some occ is /=2.0) erelax= -5.22278194E+01 10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald fr.local= 3.29837502E+01 fr.nonlo= 6.80566383E+00 Ewald= 3.47115095E+01 13,14 Frozen wf xc core corrections (1) and (2) frxc 1 = -5.10456897E+00 frxc 2 = 2.13159940E+00 Resulting in : 2DEtotal= 0.1930013459E+02 Ha. Also 2DEtotal= 0.525183370911E+03 eV (2DErelax= -5.2227819361E+01 Ha. 2DEnonrelax= 7.1527953952E+01 Ha) ( non-var. 2DEtotal : 2.1994369552E+01 Ha) -------------------------------------------------------------------------------- Perturbation wavevector (in red.coord.) 0.500000 0.000000 0.500000 Perturbation : displacement of atom 2 along direction 1 The set of symmetries contains only one element for this perturbation. symkpt : not enough symmetry to change the number of k points. -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t90o_DS7_WFK - newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86 - newkpt: read input wf with ikpt,npw= 4 88, make ikpt,npw= 4 88 - newkpt: read input wf with ikpt,npw= 5 88, make ikpt,npw= 5 88 - newkpt: read input wf with ikpt,npw= 6 89, make ikpt,npw= 6 89 - newkpt: read input wf with ikpt,npw= 7 89, make ikpt,npw= 7 89 - newkpt: read input wf with ikpt,npw= 8 88, make ikpt,npw= 8 88 - newkpt: read input wf with ikpt,npw= 9 43, make ikpt,npw= 9 86 - newkpt: read input wf with ikpt,npw= 10 89, make ikpt,npw= 10 89 - newkpt: read input wf with ikpt,npw= 11 43, make ikpt,npw= 11 86 - newkpt: read input wf with ikpt,npw= 12 89, make ikpt,npw= 12 89 - newkpt: read input wf with ikpt,npw= 13 88, make ikpt,npw= 13 88 - newkpt: read input wf with ikpt,npw= 14 88, make ikpt,npw= 14 88 - newkpt: read input wf with ikpt,npw= 15 89, make ikpt,npw= 15 89 - newkpt: read input wf with ikpt,npw= 16 89, make ikpt,npw= 16 89 - newkpt: read input wf with ikpt,npw= 17 98, make ikpt,npw= 17 98 - newkpt: read input wf with ikpt,npw= 18 95, make ikpt,npw= 18 95 - newkpt: read input wf with ikpt,npw= 19 82, make ikpt,npw= 19 82 - newkpt: read input wf with ikpt,npw= 20 95, make ikpt,npw= 20 95 - newkpt: read input wf with ikpt,npw= 21 95, make ikpt,npw= 21 95 - newkpt: read input wf with ikpt,npw= 22 91, make ikpt,npw= 22 91 - newkpt: read input wf with ikpt,npw= 23 91, make ikpt,npw= 23 91 - newkpt: read input wf with ikpt,npw= 24 95, make ikpt,npw= 24 95 - newkpt: read input wf with ikpt,npw= 25 82, make ikpt,npw= 25 82 - newkpt: read input wf with ikpt,npw= 26 91, make ikpt,npw= 26 91 - newkpt: read input wf with ikpt,npw= 27 82, make ikpt,npw= 27 82 - newkpt: read input wf with ikpt,npw= 28 91, make ikpt,npw= 28 91 - newkpt: read input wf with ikpt,npw= 29 95, make ikpt,npw= 29 95 - newkpt: read input wf with ikpt,npw= 30 95, make ikpt,npw= 30 95 - newkpt: read input wf with ikpt,npw= 31 91, make ikpt,npw= 31 91 - newkpt: read input wf with ikpt,npw= 32 91, make ikpt,npw= 32 91 - newkpt: read input wf with ikpt,npw= 33 52, make ikpt,npw= 33 104 - newkpt: read input wf with ikpt,npw= 34 94, make ikpt,npw= 34 94 - newkpt: read input wf with ikpt,npw= 35 42, make ikpt,npw= 35 84 - newkpt: read input wf with ikpt,npw= 36 94, make ikpt,npw= 36 94 - newkpt: read input wf with ikpt,npw= 37 94, make ikpt,npw= 37 94 - newkpt: read input wf with ikpt,npw= 38 90, make ikpt,npw= 38 90 - newkpt: read input wf with ikpt,npw= 39 90, make ikpt,npw= 39 90 - newkpt: read input wf with ikpt,npw= 40 94, make ikpt,npw= 40 94 - newkpt: read input wf with ikpt,npw= 41 42, make ikpt,npw= 41 84 - newkpt: read input wf with ikpt,npw= 42 90, make ikpt,npw= 42 90 - newkpt: read input wf with ikpt,npw= 43 42, make ikpt,npw= 43 84 - newkpt: read input wf with ikpt,npw= 44 90, make ikpt,npw= 44 90 - newkpt: read input wf with ikpt,npw= 45 94, make ikpt,npw= 45 94 - newkpt: read input wf with ikpt,npw= 46 94, make ikpt,npw= 46 94 - newkpt: read input wf with ikpt,npw= 47 90, make ikpt,npw= 47 90 - newkpt: read input wf with ikpt,npw= 48 90, make ikpt,npw= 48 90 - newkpt: read input wf with ikpt,npw= 49 98, make ikpt,npw= 49 98 - newkpt: read input wf with ikpt,npw= 50 95, make ikpt,npw= 50 95 - newkpt : prtvol=0 or 1, do not print more k-points. -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t90o_DS7_WFK - newkpt: read input wf with ikpt,npw= 35 42, make ikpt,npw= 1 84 - newkpt: read input wf with ikpt,npw= 36 94, make ikpt,npw= 2 94 - newkpt: read input wf with ikpt,npw= 33 52, make ikpt,npw= 3 104 - newkpt: read input wf with ikpt,npw= 34 94, make ikpt,npw= 4 94 - newkpt: read input wf with ikpt,npw= 39 90, make ikpt,npw= 5 90 - newkpt: read input wf with ikpt,npw= 40 94, make ikpt,npw= 6 94 - newkpt: read input wf with ikpt,npw= 37 94, make ikpt,npw= 7 94 - newkpt: read input wf with ikpt,npw= 38 90, make ikpt,npw= 8 90 - newkpt: read input wf with ikpt,npw= 43 42, make ikpt,npw= 9 84 - newkpt: read input wf with ikpt,npw= 44 90, make ikpt,npw= 10 90 - newkpt: read input wf with ikpt,npw= 41 42, make ikpt,npw= 11 84 - newkpt: read input wf with ikpt,npw= 42 90, make ikpt,npw= 12 90 - newkpt: read input wf with ikpt,npw= 47 90, make ikpt,npw= 13 90 - newkpt: read input wf with ikpt,npw= 48 90, make ikpt,npw= 14 90 - newkpt: read input wf with ikpt,npw= 45 94, make ikpt,npw= 15 94 - newkpt: read input wf with ikpt,npw= 46 94, make ikpt,npw= 16 94 - newkpt: read input wf with ikpt,npw= 51 82, make ikpt,npw= 17 82 - newkpt: read input wf with ikpt,npw= 52 95, make ikpt,npw= 18 95 - newkpt: read input wf with ikpt,npw= 49 98, make ikpt,npw= 19 98 - newkpt: read input wf with ikpt,npw= 50 95, make ikpt,npw= 20 95 - newkpt: read input wf with ikpt,npw= 55 91, make ikpt,npw= 21 91 - newkpt: read input wf with ikpt,npw= 56 95, make ikpt,npw= 22 95 - newkpt: read input wf with ikpt,npw= 53 95, make ikpt,npw= 23 95 - newkpt: read input wf with ikpt,npw= 54 91, make ikpt,npw= 24 91 - newkpt: read input wf with ikpt,npw= 59 82, make ikpt,npw= 25 82 - newkpt: read input wf with ikpt,npw= 60 91, make ikpt,npw= 26 91 - newkpt: read input wf with ikpt,npw= 57 82, make ikpt,npw= 27 82 - newkpt: read input wf with ikpt,npw= 58 91, make ikpt,npw= 28 91 - newkpt: read input wf with ikpt,npw= 63 91, make ikpt,npw= 29 91 - newkpt: read input wf with ikpt,npw= 64 91, make ikpt,npw= 30 91 - newkpt: read input wf with ikpt,npw= 61 95, make ikpt,npw= 31 95 - newkpt: read input wf with ikpt,npw= 62 95, make ikpt,npw= 32 95 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 33 86 - newkpt: read input wf with ikpt,npw= 4 88, make ikpt,npw= 34 88 - newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 35 97 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 36 88 - newkpt: read input wf with ikpt,npw= 7 89, make ikpt,npw= 37 89 - newkpt: read input wf with ikpt,npw= 8 88, make ikpt,npw= 38 88 - newkpt: read input wf with ikpt,npw= 5 88, make ikpt,npw= 39 88 - newkpt: read input wf with ikpt,npw= 6 89, make ikpt,npw= 40 89 - newkpt: read input wf with ikpt,npw= 11 43, make ikpt,npw= 41 86 - newkpt: read input wf with ikpt,npw= 12 89, make ikpt,npw= 42 89 - newkpt: read input wf with ikpt,npw= 9 43, make ikpt,npw= 43 86 - newkpt: read input wf with ikpt,npw= 10 89, make ikpt,npw= 44 89 - newkpt: read input wf with ikpt,npw= 15 89, make ikpt,npw= 45 89 - newkpt: read input wf with ikpt,npw= 16 89, make ikpt,npw= 46 89 - newkpt: read input wf with ikpt,npw= 13 88, make ikpt,npw= 47 88 - newkpt: read input wf with ikpt,npw= 14 88, make ikpt,npw= 48 88 - newkpt: read input wf with ikpt,npw= 19 82, make ikpt,npw= 49 82 - newkpt: read input wf with ikpt,npw= 20 95, make ikpt,npw= 50 95 - newkpt : prtvol=0 or 1, do not print more k-points. dfpt_looppert : total number of electrons, from k and k+q fully or partially occupied states are 8.000000E+00 and 8.000000E+00. Initialisation of the first-order wave-functions : ireadwf= 0 P newkpt: treating 10 bands with npw= 84 for ikpt= 1 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 2 by node 0 P newkpt: treating 10 bands with npw= 104 for ikpt= 3 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 4 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 5 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 6 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 7 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 8 by node 0 P newkpt: treating 10 bands with npw= 84 for ikpt= 9 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 10 by node 0 P newkpt: treating 10 bands with npw= 84 for ikpt= 11 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 12 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 13 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 14 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 15 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 16 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 17 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 18 by node 0 P newkpt: treating 10 bands with npw= 98 for ikpt= 19 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 20 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 21 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 22 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 23 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 24 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 25 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 26 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 27 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 28 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 29 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 30 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 31 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 32 by node 0 P newkpt: treating 10 bands with npw= 86 for ikpt= 33 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 34 by node 0 P newkpt: treating 10 bands with npw= 97 for ikpt= 35 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 36 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 37 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 38 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 39 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 40 by node 0 P newkpt: treating 10 bands with npw= 86 for ikpt= 41 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 42 by node 0 P newkpt: treating 10 bands with npw= 86 for ikpt= 43 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 44 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 45 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 46 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 47 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 48 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 49 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 50 by node 0 newkpt: prtvol=0 or 1, do not print more k-points. scprqt: WARNING - nstep= 1 was not enough non-SCF iterations to converge; maximum residual= 1.570E+01 exceeds tolwfr= 1.000E-14 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 2.1977E+00; max= 1.5704E+01 0.0000 0.0000 0.0000 1 8.02596E+00 kpt; spin; max resid(k); each band: 2.00E+00 1.45E-01 4.02E+00 6.17E+00 7.20E+00 2.02E+00 6.31E+00 8.03E+00 -1.00E-01-1.00E-01 0.2500 0.0000 0.0000 1 4.94172E+00 kpt; spin; max resid(k); each band: 1.72E+00 5.35E-01 3.28E+00 2.16E+00 4.94E+00 3.99E+00 3.12E+00 3.05E+00 -1.00E-01-1.00E-01 0.5000 0.0000 0.0000 1 3.62677E+00 kpt; spin; max resid(k); each band: 1.30E+00 1.18E+00 2.67E+00 1.07E+00 2.90E+00 2.15E+00 8.01E-01 3.63E+00 -1.00E-01-1.00E-01 -0.2500 0.0000 0.0000 1 4.94145E+00 kpt; spin; max resid(k); each band: 1.72E+00 5.35E-01 3.28E+00 2.16E+00 4.94E+00 3.99E+00 3.12E+00 3.05E+00 -1.00E-01-1.00E-01 0.0000 0.2500 0.0000 1 9.35417E+00 kpt; spin; max resid(k); each band: 1.99E+00 2.11E-01 3.39E+00 4.36E+00 4.35E+00 6.81E-01 3.86E+00 9.35E+00 -1.00E-01-1.00E-01 0.2500 0.2500 0.0000 1 5.55123E+00 kpt; spin; max resid(k); each band: 1.69E+00 1.36E+00 2.18E+00 7.06E-01 4.39E+00 1.81E+00 2.97E+00 5.55E+00 -1.00E-01-1.00E-01 0.5000 0.2500 0.0000 1 3.80365E+00 kpt; spin; max resid(k); each band: 1.13E+00 1.58E+00 1.77E+00 1.81E+00 2.13E+00 2.69E+00 1.09E+00 3.80E+00 -1.00E-01-1.00E-01 -0.2500 0.2500 0.0000 1 4.54749E+00 kpt; spin; max resid(k); each band: 1.74E+00 5.33E-01 3.16E+00 2.18E+00 4.55E+00 4.07E+00 2.93E+00 3.24E+00 -1.00E-01-1.00E-01 0.0000 0.5000 0.0000 1 9.76319E+00 kpt; spin; max resid(k); each band: 2.82E+00 7.66E-01 3.90E-01 2.84E-01 7.12E+00 3.61E+00 2.14E+00 9.76E+00 -1.00E-01-1.00E-01 0.2500 0.5000 0.0000 1 5.72006E+00 kpt; spin; max resid(k); each band: 1.73E+00 1.31E+00 2.23E+00 7.21E-01 4.43E+00 1.85E+00 3.13E+00 5.72E+00 -1.00E-01-1.00E-01 0.5000 0.5000 0.0000 1 3.16740E+00 kpt; spin; max resid(k); each band: 1.34E+00 1.12E+00 2.39E+00 1.04E+00 2.40E+00 1.92E+00 8.25E-01 3.17E+00 -1.00E-01-1.00E-01 -0.2500 0.5000 0.0000 1 5.71927E+00 kpt; spin; max resid(k); each band: 1.73E+00 1.31E+00 2.23E+00 7.21E-01 4.43E+00 1.85E+00 3.13E+00 5.72E+00 -1.00E-01-1.00E-01 0.0000 -0.2500 0.0000 1 9.35417E+00 kpt; spin; max resid(k); each band: 1.99E+00 2.11E-01 3.39E+00 4.36E+00 4.35E+00 6.81E-01 3.86E+00 9.35E+00 -1.00E-01-1.00E-01 0.2500 -0.2500 0.0000 1 4.54735E+00 kpt; spin; max resid(k); each band: 1.74E+00 5.33E-01 3.16E+00 2.18E+00 4.55E+00 4.07E+00 2.93E+00 3.24E+00 -1.00E-01-1.00E-01 0.5000 -0.2500 0.0000 1 3.80365E+00 kpt; spin; max resid(k); each band: 1.13E+00 1.58E+00 1.77E+00 1.81E+00 2.13E+00 2.69E+00 1.09E+00 3.80E+00 -1.00E-01-1.00E-01 -0.2500 -0.2500 0.0000 1 5.55057E+00 kpt; spin; max resid(k); each band: 1.69E+00 1.35E+00 2.18E+00 7.06E-01 4.39E+00 1.81E+00 2.97E+00 5.55E+00 -1.00E-01-1.00E-01 0.0000 0.0000 0.2500 1 8.61648E+00 kpt; spin; max resid(k); each band: 2.00E+00 1.91E+00 2.27E+00 2.57E+00 6.04E+00 7.74E+00 6.49E+00 8.62E+00 -1.00E-01-1.00E-01 0.2500 0.0000 0.2500 1 4.33119E+00 kpt; spin; max resid(k); each band: 1.72E+00 1.66E+00 2.34E+00 2.40E+00 3.85E+00 4.33E+00 3.16E+00 3.88E+00 -1.00E-01-1.00E-01 0.5000 0.0000 0.2500 1 3.05420E+00 kpt; spin; max resid(k); each band: 1.23E+00 1.27E+00 1.88E+00 1.56E+00 2.72E+00 3.05E+00 9.67E-01 2.19E+00 -1.00E-01-1.00E-01 -0.2500 0.0000 0.2500 1 4.33120E+00 kpt; spin; max resid(k); each band: 1.72E+00 1.66E+00 2.34E+00 2.40E+00 3.85E+00 4.33E+00 3.16E+00 3.88E+00 -1.00E-01-1.00E-01 0.0000 0.2500 0.2500 1 7.35933E+00 kpt; spin; max resid(k); each band: 1.98E+00 1.81E+00 1.20E+00 5.50E+00 2.63E+00 3.89E+00 4.21E+00 7.36E+00 -1.00E-01-1.00E-01 0.2500 0.2500 0.2500 1 5.47814E+00 kpt; spin; max resid(k); each band: 1.68E+00 1.43E+00 2.19E+00 1.67E+00 2.10E+00 1.85E+00 4.89E+00 5.48E+00 -1.00E-01-1.00E-01 0.5000 0.2500 0.2500 1 3.37250E+00 kpt; spin; max resid(k); each band: 1.16E+00 1.36E+00 1.72E+00 2.19E+00 1.30E+00 2.59E+00 2.52E+00 3.37E+00 -1.00E-01-1.00E-01 -0.2500 0.2500 0.2500 1 3.94496E+00 kpt; spin; max resid(k); each band: 1.73E+00 1.66E+00 2.31E+00 2.41E+00 3.88E+00 3.94E+00 2.98E+00 3.46E+00 -1.00E-01-1.00E-01 0.0000 0.5000 0.2500 1 5.93174E+00 kpt; spin; max resid(k); each band: 7.12E-01 2.69E+00 1.30E+00 3.36E+00 3.86E+00 3.22E+00 2.45E+00 5.93E+00 -1.00E-01-1.00E-01 0.2500 0.5000 0.2500 1 5.67875E+00 kpt; spin; max resid(k); each band: 1.72E+00 1.45E+00 2.23E+00 1.60E+00 2.14E+00 1.75E+00 4.99E+00 5.68E+00 -1.00E-01-1.00E-01 0.5000 0.5000 0.2500 1 2.54051E+00 kpt; spin; max resid(k); each band: 1.12E+00 1.31E+00 1.75E+00 1.55E+00 2.18E+00 2.54E+00 9.12E-01 2.04E+00 -1.00E-01-1.00E-01 -0.2500 0.5000 0.2500 1 5.67803E+00 kpt; spin; max resid(k); each band: 1.72E+00 1.45E+00 2.23E+00 1.60E+00 2.14E+00 1.75E+00 4.99E+00 5.68E+00 -1.00E-01-1.00E-01 0.0000 -0.2500 0.2500 1 7.35937E+00 kpt; spin; max resid(k); each band: 1.98E+00 1.81E+00 1.20E+00 5.50E+00 2.63E+00 3.89E+00 4.21E+00 7.36E+00 -1.00E-01-1.00E-01 0.2500 -0.2500 0.2500 1 3.94482E+00 kpt; spin; max resid(k); each band: 1.73E+00 1.66E+00 2.31E+00 2.41E+00 3.88E+00 3.94E+00 2.98E+00 3.46E+00 -1.00E-01-1.00E-01 0.5000 -0.2500 0.2500 1 3.37250E+00 kpt; spin; max resid(k); each band: 1.16E+00 1.36E+00 1.72E+00 2.19E+00 1.30E+00 2.59E+00 2.52E+00 3.37E+00 -1.00E-01-1.00E-01 -0.2500 -0.2500 0.2500 1 5.47754E+00 kpt; spin; max resid(k); each band: 1.68E+00 1.43E+00 2.19E+00 1.67E+00 2.10E+00 1.85E+00 4.89E+00 5.48E+00 -1.00E-01-1.00E-01 0.0000 0.0000 0.5000 1 1.57044E+01 kpt; spin; max resid(k); each band: 3.95E+00 4.59E-02 4.77E+00 1.88E-01 1.30E+01 1.57E+01 4.29E-01 3.93E+00 -1.00E-01-1.00E-01 0.2500 0.0000 0.5000 1 5.04409E+00 kpt; spin; max resid(k); each band: 3.26E+00 1.55E-01 4.14E+00 1.66E+00 4.04E+00 6.33E-01 5.04E+00 1.28E+00 -1.00E-01-1.00E-01 0.5000 0.0000 0.5000 1 5.28730E+00 kpt; spin; max resid(k); each band: 1.91E+00 2.58E-01 2.52E+00 1.15E+00 5.29E+00 1.93E+00 1.19E+00 1.67E+00 -1.00E-01-1.00E-01 -0.2500 0.0000 0.5000 1 5.04326E+00 kpt; spin; max resid(k); each band: 3.26E+00 1.55E-01 4.14E+00 1.66E+00 4.04E+00 6.33E-01 5.04E+00 1.28E+00 -1.00E-01-1.00E-01 0.0000 0.2500 0.5000 1 1.08970E+01 kpt; spin; max resid(k); each band: 3.82E+00 6.65E-02 2.71E+00 2.81E-01 1.09E+01 2.40E-01 6.37E+00 4.20E+00 -1.00E-01-1.00E-01 0.2500 0.2500 0.5000 1 8.39099E+00 kpt; spin; max resid(k); each band: 2.99E+00 2.25E-01 4.00E+00 4.04E-01 1.36E+00 1.63E+00 8.39E+00 1.98E+00 -1.00E-01-1.00E-01 0.5000 0.2500 0.5000 1 3.06614E+00 kpt; spin; max resid(k); each band: 1.97E+00 5.34E-01 2.98E+00 8.62E-01 2.53E+00 1.20E+00 2.34E+00 3.07E+00 -1.00E-01-1.00E-01 -0.2500 0.2500 0.5000 1 5.07445E+00 kpt; spin; max resid(k); each band: 3.28E+00 1.56E-01 4.38E+00 1.69E+00 3.69E+00 6.04E-01 5.07E+00 1.39E+00 -1.00E-01-1.00E-01 0.0000 0.5000 0.5000 1 7.64824E+00 kpt; spin; max resid(k); each band: 3.54E-01 8.71E-02 7.62E+00 1.74E-01 7.65E+00 3.45E-01 2.98E+00 4.67E+00 -1.00E-01-1.00E-01 0.2500 0.5000 0.5000 1 9.28716E+00 kpt; spin; max resid(k); each band: 3.08E+00 2.09E-01 4.17E+00 4.17E-01 1.34E+00 1.69E+00 9.29E+00 1.97E+00 -1.00E-01-1.00E-01 0.5000 0.5000 0.5000 1 4.24005E+00 kpt; spin; max resid(k); each band: 1.83E+00 2.37E-01 2.54E+00 1.12E+00 4.24E+00 1.96E+00 1.19E+00 1.69E+00 -1.00E-01-1.00E-01 -0.2500 0.5000 0.5000 1 9.28541E+00 kpt; spin; max resid(k); each band: 3.08E+00 2.09E-01 4.16E+00 4.17E-01 1.34E+00 1.69E+00 9.29E+00 1.97E+00 -1.00E-01-1.00E-01 0.0000 -0.2500 0.5000 1 1.08956E+01 kpt; spin; max resid(k); each band: 3.82E+00 6.65E-02 2.71E+00 2.81E-01 1.09E+01 2.40E-01 6.37E+00 4.20E+00 -1.00E-01-1.00E-01 0.2500 -0.2500 0.5000 1 5.07584E+00 kpt; spin; max resid(k); each band: 3.28E+00 1.56E-01 4.38E+00 1.69E+00 3.69E+00 6.04E-01 5.08E+00 1.39E+00 -1.00E-01-1.00E-01 0.5000 -0.2500 0.5000 1 3.06615E+00 kpt; spin; max resid(k); each band: 1.97E+00 5.34E-01 2.98E+00 8.62E-01 2.53E+00 1.20E+00 2.34E+00 3.07E+00 -1.00E-01-1.00E-01 -0.2500 -0.2500 0.5000 1 8.38968E+00 kpt; spin; max resid(k); each band: 2.99E+00 2.25E-01 4.00E+00 4.04E-01 1.36E+00 1.63E+00 8.39E+00 1.98E+00 -1.00E-01-1.00E-01 0.0000 0.0000 -0.2500 1 8.61648E+00 kpt; spin; max resid(k); each band: 2.00E+00 1.91E+00 2.27E+00 2.57E+00 6.04E+00 7.74E+00 6.49E+00 8.62E+00 -1.00E-01-1.00E-01 0.2500 0.0000 -0.2500 1 4.33119E+00 kpt; spin; max resid(k); each band: 1.72E+00 1.66E+00 2.34E+00 2.40E+00 3.85E+00 4.33E+00 3.16E+00 3.88E+00 -1.00E-01-1.00E-01 outwf : prtvol=0 or 1, do not print more k-points. Thirteen components of 2nd-order total energy (hartree) are 1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions kin0= 9.91279558E+00 eigvalue= 1.03432998E+00 local= 9.00276256E-01 4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs loc psp = -5.24359501E+01 Hartree= 1.50310161E+01 xc= -2.81389361E+00 note that "loc psp" includes a xc core correction that could be resolved 7,8,9: eventually, occupation + non-local contributions edocc= 3.81379980E+00 enl0= 5.01633616E-01 enl1= -7.08163382E+00 1-9 gives the relaxation energy (to be shifted if some occ is /=2.0) erelax= -3.11376262E+01 10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald fr.local= 1.24380042E+01 fr.nonlo= 2.61816128E+00 Ewald= 2.63000905E+01 13,14 Frozen wf xc core corrections (1) and (2) frxc 1 = -2.08392618E+00 frxc 2 = 9.07253989E-01 Resulting in : 2DEtotal= 0.9041957548E+01 Ha. Also 2DEtotal= 0.246044177696E+03 eV (2DErelax= -3.1137626247E+01 Ha. 2DEnonrelax= 4.0179583796E+01 Ha) ( non-var. 2DEtotal : 1.0420791817E+01 Ha) -------------------------------------------------------------------------------- Perturbation wavevector (in red.coord.) 0.500000 0.000000 0.500000 Perturbation : displacement of atom 2 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. -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t90o_DS7_WFK - newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86 - newkpt: read input wf with ikpt,npw= 4 88, make ikpt,npw= 4 88 - newkpt: read input wf with ikpt,npw= 5 88, make ikpt,npw= 5 88 - newkpt: read input wf with ikpt,npw= 6 89, make ikpt,npw= 6 89 - newkpt: read input wf with ikpt,npw= 7 89, make ikpt,npw= 7 89 - newkpt: read input wf with ikpt,npw= 8 88, make ikpt,npw= 8 88 - newkpt: read input wf with ikpt,npw= 9 43, make ikpt,npw= 9 86 - newkpt: read input wf with ikpt,npw= 10 89, make ikpt,npw= 10 89 - newkpt: read input wf with ikpt,npw= 11 43, make ikpt,npw= 11 86 - newkpt: read input wf with ikpt,npw= 12 89, make ikpt,npw= 12 89 - newkpt: read input wf with ikpt,npw= 13 88, make ikpt,npw= 13 88 - newkpt: read input wf with ikpt,npw= 14 88, make ikpt,npw= 14 88 - newkpt: read input wf with ikpt,npw= 15 89, make ikpt,npw= 15 89 - newkpt: read input wf with ikpt,npw= 16 89, make ikpt,npw= 16 89 - newkpt: read input wf with ikpt,npw= 17 98, make ikpt,npw= 17 98 - newkpt: read input wf with ikpt,npw= 18 95, make ikpt,npw= 18 95 - newkpt: read input wf with ikpt,npw= 19 82, make ikpt,npw= 19 82 - newkpt: read input wf with ikpt,npw= 20 95, make ikpt,npw= 20 95 - newkpt: read input wf with ikpt,npw= 21 95, make ikpt,npw= 21 95 - newkpt: read input wf with ikpt,npw= 22 91, make ikpt,npw= 22 91 - newkpt: read input wf with ikpt,npw= 23 91, make ikpt,npw= 23 91 - newkpt: read input wf with ikpt,npw= 24 95, make ikpt,npw= 24 95 - newkpt: read input wf with ikpt,npw= 25 82, make ikpt,npw= 25 82 - newkpt: read input wf with ikpt,npw= 26 91, make ikpt,npw= 26 91 - newkpt: read input wf with ikpt,npw= 27 82, make ikpt,npw= 27 82 - newkpt: read input wf with ikpt,npw= 28 91, make ikpt,npw= 28 91 - newkpt: read input wf with ikpt,npw= 29 95, make ikpt,npw= 29 95 - newkpt: read input wf with ikpt,npw= 30 95, make ikpt,npw= 30 95 - newkpt: read input wf with ikpt,npw= 31 91, make ikpt,npw= 31 91 - newkpt: read input wf with ikpt,npw= 32 91, make ikpt,npw= 32 91 - newkpt: read input wf with ikpt,npw= 33 52, make ikpt,npw= 33 104 - newkpt: read input wf with ikpt,npw= 34 94, make ikpt,npw= 34 94 - newkpt: read input wf with ikpt,npw= 35 42, make ikpt,npw= 35 84 - newkpt: read input wf with ikpt,npw= 36 94, make ikpt,npw= 36 94 - newkpt: read input wf with ikpt,npw= 37 94, make ikpt,npw= 37 94 - newkpt: read input wf with ikpt,npw= 38 90, make ikpt,npw= 38 90 - newkpt: read input wf with ikpt,npw= 39 90, make ikpt,npw= 39 90 - newkpt: read input wf with ikpt,npw= 40 94, make ikpt,npw= 40 94 - newkpt: read input wf with ikpt,npw= 41 42, make ikpt,npw= 41 84 - newkpt: read input wf with ikpt,npw= 42 90, make ikpt,npw= 42 90 - newkpt: read input wf with ikpt,npw= 43 42, make ikpt,npw= 43 84 - newkpt: read input wf with ikpt,npw= 44 90, make ikpt,npw= 44 90 - newkpt: read input wf with ikpt,npw= 45 94, make ikpt,npw= 45 94 - newkpt: read input wf with ikpt,npw= 46 94, make ikpt,npw= 46 94 - newkpt: read input wf with ikpt,npw= 47 90, make ikpt,npw= 47 90 - newkpt: read input wf with ikpt,npw= 48 90, make ikpt,npw= 48 90 - newkpt: read input wf with ikpt,npw= 49 98, make ikpt,npw= 49 98 - newkpt: read input wf with ikpt,npw= 50 95, make ikpt,npw= 50 95 - newkpt : prtvol=0 or 1, do not print more k-points. -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t90o_DS7_WFK - newkpt: read input wf with ikpt,npw= 35 42, make ikpt,npw= 1 84 - newkpt: read input wf with ikpt,npw= 36 94, make ikpt,npw= 2 94 - newkpt: read input wf with ikpt,npw= 33 52, make ikpt,npw= 3 104 - newkpt: read input wf with ikpt,npw= 34 94, make ikpt,npw= 4 94 - newkpt: read input wf with ikpt,npw= 39 90, make ikpt,npw= 5 90 - newkpt: read input wf with ikpt,npw= 40 94, make ikpt,npw= 6 94 - newkpt: read input wf with ikpt,npw= 37 94, make ikpt,npw= 7 94 - newkpt: read input wf with ikpt,npw= 38 90, make ikpt,npw= 8 90 - newkpt: read input wf with ikpt,npw= 43 42, make ikpt,npw= 9 84 - newkpt: read input wf with ikpt,npw= 44 90, make ikpt,npw= 10 90 - newkpt: read input wf with ikpt,npw= 41 42, make ikpt,npw= 11 84 - newkpt: read input wf with ikpt,npw= 42 90, make ikpt,npw= 12 90 - newkpt: read input wf with ikpt,npw= 47 90, make ikpt,npw= 13 90 - newkpt: read input wf with ikpt,npw= 48 90, make ikpt,npw= 14 90 - newkpt: read input wf with ikpt,npw= 45 94, make ikpt,npw= 15 94 - newkpt: read input wf with ikpt,npw= 46 94, make ikpt,npw= 16 94 - newkpt: read input wf with ikpt,npw= 51 82, make ikpt,npw= 17 82 - newkpt: read input wf with ikpt,npw= 52 95, make ikpt,npw= 18 95 - newkpt: read input wf with ikpt,npw= 49 98, make ikpt,npw= 19 98 - newkpt: read input wf with ikpt,npw= 50 95, make ikpt,npw= 20 95 - newkpt: read input wf with ikpt,npw= 55 91, make ikpt,npw= 21 91 - newkpt: read input wf with ikpt,npw= 56 95, make ikpt,npw= 22 95 - newkpt: read input wf with ikpt,npw= 53 95, make ikpt,npw= 23 95 - newkpt: read input wf with ikpt,npw= 54 91, make ikpt,npw= 24 91 - newkpt: read input wf with ikpt,npw= 59 82, make ikpt,npw= 25 82 - newkpt: read input wf with ikpt,npw= 60 91, make ikpt,npw= 26 91 - newkpt: read input wf with ikpt,npw= 57 82, make ikpt,npw= 27 82 - newkpt: read input wf with ikpt,npw= 58 91, make ikpt,npw= 28 91 - newkpt: read input wf with ikpt,npw= 63 91, make ikpt,npw= 29 91 - newkpt: read input wf with ikpt,npw= 64 91, make ikpt,npw= 30 91 - newkpt: read input wf with ikpt,npw= 61 95, make ikpt,npw= 31 95 - newkpt: read input wf with ikpt,npw= 62 95, make ikpt,npw= 32 95 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 33 86 - newkpt: read input wf with ikpt,npw= 4 88, make ikpt,npw= 34 88 - newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 35 97 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 36 88 - newkpt: read input wf with ikpt,npw= 7 89, make ikpt,npw= 37 89 - newkpt: read input wf with ikpt,npw= 8 88, make ikpt,npw= 38 88 - newkpt: read input wf with ikpt,npw= 5 88, make ikpt,npw= 39 88 - newkpt: read input wf with ikpt,npw= 6 89, make ikpt,npw= 40 89 - newkpt: read input wf with ikpt,npw= 11 43, make ikpt,npw= 41 86 - newkpt: read input wf with ikpt,npw= 12 89, make ikpt,npw= 42 89 - newkpt: read input wf with ikpt,npw= 9 43, make ikpt,npw= 43 86 - newkpt: read input wf with ikpt,npw= 10 89, make ikpt,npw= 44 89 - newkpt: read input wf with ikpt,npw= 15 89, make ikpt,npw= 45 89 - newkpt: read input wf with ikpt,npw= 16 89, make ikpt,npw= 46 89 - newkpt: read input wf with ikpt,npw= 13 88, make ikpt,npw= 47 88 - newkpt: read input wf with ikpt,npw= 14 88, make ikpt,npw= 48 88 - newkpt: read input wf with ikpt,npw= 19 82, make ikpt,npw= 49 82 - newkpt: read input wf with ikpt,npw= 20 95, make ikpt,npw= 50 95 - newkpt : prtvol=0 or 1, do not print more k-points. dfpt_looppert : total number of electrons, from k and k+q fully or partially occupied states are 8.000000E+00 and 8.000000E+00. Initialisation of the first-order wave-functions : ireadwf= 0 P newkpt: treating 10 bands with npw= 84 for ikpt= 1 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 2 by node 0 P newkpt: treating 10 bands with npw= 104 for ikpt= 3 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 4 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 5 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 6 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 7 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 8 by node 0 P newkpt: treating 10 bands with npw= 84 for ikpt= 9 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 10 by node 0 P newkpt: treating 10 bands with npw= 84 for ikpt= 11 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 12 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 13 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 14 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 15 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 16 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 17 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 18 by node 0 P newkpt: treating 10 bands with npw= 98 for ikpt= 19 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 20 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 21 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 22 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 23 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 24 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 25 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 26 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 27 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 28 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 29 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 30 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 31 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 32 by node 0 P newkpt: treating 10 bands with npw= 86 for ikpt= 33 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 34 by node 0 P newkpt: treating 10 bands with npw= 97 for ikpt= 35 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 36 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 37 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 38 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 39 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 40 by node 0 P newkpt: treating 10 bands with npw= 86 for ikpt= 41 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 42 by node 0 P newkpt: treating 10 bands with npw= 86 for ikpt= 43 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 44 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 45 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 46 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 47 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 48 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 49 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 50 by node 0 newkpt: prtvol=0 or 1, do not print more k-points. scprqt: WARNING - nstep= 1 was not enough non-SCF iterations to converge; maximum residual= 1.777E+01 exceeds tolwfr= 1.000E-14 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 2.1444E+00; max= 1.7766E+01 0.0000 0.0000 0.0000 1 8.11720E+00 kpt; spin; max resid(k); each band: 1.76E+00 9.40E-02 3.80E+00 6.90E+00 7.61E+00 2.54E+00 7.58E+00 8.12E+00 -1.00E-01-1.00E-01 0.2500 0.0000 0.0000 1 8.97483E+00 kpt; spin; max resid(k); each band: 1.74E+00 1.61E-01 3.43E+00 4.46E+00 6.04E+00 6.59E-01 4.15E+00 8.97E+00 -1.00E-01-1.00E-01 0.5000 0.0000 0.0000 1 1.07219E+01 kpt; spin; max resid(k); each band: 2.58E+00 6.69E-01 5.00E-01 2.42E-01 8.90E+00 3.92E+00 2.19E+00 1.07E+01 -1.00E-01-1.00E-01 -0.2500 0.0000 0.0000 1 8.97483E+00 kpt; spin; max resid(k); each band: 1.74E+00 1.61E-01 3.43E+00 4.46E+00 6.04E+00 6.59E-01 4.15E+00 8.97E+00 -1.00E-01-1.00E-01 0.0000 0.2500 0.0000 1 4.35468E+00 kpt; spin; max resid(k); each band: 1.56E+00 5.09E-01 2.81E+00 2.12E+00 4.35E+00 3.92E+00 2.62E+00 3.14E+00 -1.00E-01-1.00E-01 0.2500 0.2500 0.0000 1 5.08893E+00 kpt; spin; max resid(k); each band: 1.52E+00 1.23E+00 2.02E+00 6.92E-01 3.88E+00 1.71E+00 2.85E+00 5.09E+00 -1.00E-01-1.00E-01 0.5000 0.2500 0.0000 1 5.08881E+00 kpt; spin; max resid(k); each band: 1.52E+00 1.23E+00 2.02E+00 6.92E-01 3.88E+00 1.71E+00 2.85E+00 5.09E+00 -1.00E-01-1.00E-01 -0.2500 0.2500 0.0000 1 4.35468E+00 kpt; spin; max resid(k); each band: 1.56E+00 5.09E-01 2.81E+00 2.12E+00 4.35E+00 3.92E+00 2.62E+00 3.14E+00 -1.00E-01-1.00E-01 0.0000 0.5000 0.0000 1 3.19488E+00 kpt; spin; max resid(k); each band: 1.27E+00 1.02E+00 2.37E+00 9.87E-01 2.29E+00 1.73E+00 5.97E-01 3.19E+00 -1.00E-01-1.00E-01 0.2500 0.5000 0.0000 1 3.62628E+00 kpt; spin; max resid(k); each band: 1.09E+00 1.39E+00 1.69E+00 1.82E+00 2.15E+00 2.74E+00 1.20E+00 3.63E+00 -1.00E-01-1.00E-01 0.5000 0.5000 0.0000 1 3.19488E+00 kpt; spin; max resid(k); each band: 1.27E+00 1.02E+00 2.37E+00 9.87E-01 2.29E+00 1.73E+00 5.97E-01 3.19E+00 -1.00E-01-1.00E-01 -0.2500 0.5000 0.0000 1 3.62607E+00 kpt; spin; max resid(k); each band: 1.09E+00 1.38E+00 1.69E+00 1.82E+00 2.15E+00 2.74E+00 1.20E+00 3.63E+00 -1.00E-01-1.00E-01 0.0000 -0.2500 0.0000 1 4.35468E+00 kpt; spin; max resid(k); each band: 1.56E+00 5.09E-01 2.81E+00 2.12E+00 4.35E+00 3.92E+00 2.62E+00 3.14E+00 -1.00E-01-1.00E-01 0.2500 -0.2500 0.0000 1 4.35470E+00 kpt; spin; max resid(k); each band: 1.56E+00 5.09E-01 2.81E+00 2.12E+00 4.35E+00 3.92E+00 2.62E+00 3.14E+00 -1.00E-01-1.00E-01 0.5000 -0.2500 0.0000 1 5.08881E+00 kpt; spin; max resid(k); each band: 1.52E+00 1.23E+00 2.02E+00 6.92E-01 3.88E+00 1.71E+00 2.85E+00 5.09E+00 -1.00E-01-1.00E-01 -0.2500 -0.2500 0.0000 1 5.08881E+00 kpt; spin; max resid(k); each band: 1.52E+00 1.23E+00 2.02E+00 6.92E-01 3.88E+00 1.71E+00 2.85E+00 5.09E+00 -1.00E-01-1.00E-01 0.0000 0.0000 0.2500 1 8.39877E+00 kpt; spin; max resid(k); each band: 1.76E+00 1.72E+00 2.22E+00 2.97E+00 7.25E+00 7.58E+00 8.01E+00 8.40E+00 -1.00E-01-1.00E-01 0.2500 0.0000 0.2500 1 8.38631E+00 kpt; spin; max resid(k); each band: 1.74E+00 1.66E+00 1.29E+00 5.75E+00 2.98E+00 5.23E+00 4.45E+00 8.39E+00 -1.00E-01-1.00E-01 0.5000 0.0000 0.2500 1 6.28413E+00 kpt; spin; max resid(k); each band: 6.32E-01 2.48E+00 1.29E+00 3.50E+00 5.54E+00 3.92E+00 2.68E+00 6.28E+00 -1.00E-01-1.00E-01 -0.2500 0.0000 0.2500 1 8.38621E+00 kpt; spin; max resid(k); each band: 1.74E+00 1.66E+00 1.29E+00 5.75E+00 2.98E+00 5.23E+00 4.45E+00 8.39E+00 -1.00E-01-1.00E-01 0.0000 0.2500 0.2500 1 3.91933E+00 kpt; spin; max resid(k); each band: 1.55E+00 1.49E+00 2.11E+00 2.39E+00 3.72E+00 3.92E+00 2.68E+00 3.18E+00 -1.00E-01-1.00E-01 0.2500 0.2500 0.2500 1 5.20412E+00 kpt; spin; max resid(k); each band: 1.49E+00 1.28E+00 2.01E+00 1.51E+00 1.96E+00 1.82E+00 4.49E+00 5.20E+00 -1.00E-01-1.00E-01 0.5000 0.2500 0.2500 1 5.20400E+00 kpt; spin; max resid(k); each band: 1.49E+00 1.28E+00 2.01E+00 1.51E+00 1.96E+00 1.82E+00 4.49E+00 5.20E+00 -1.00E-01-1.00E-01 -0.2500 0.2500 0.2500 1 3.91915E+00 kpt; spin; max resid(k); each band: 1.55E+00 1.49E+00 2.11E+00 2.39E+00 3.72E+00 3.92E+00 2.68E+00 3.18E+00 -1.00E-01-1.00E-01 0.0000 0.5000 0.2500 1 2.41213E+00 kpt; spin; max resid(k); each band: 1.03E+00 1.26E+00 1.67E+00 1.49E+00 2.10E+00 2.41E+00 7.25E-01 1.94E+00 -1.00E-01-1.00E-01 0.2500 0.5000 0.2500 1 3.15974E+00 kpt; spin; max resid(k); each band: 1.12E+00 1.24E+00 1.67E+00 2.02E+00 1.16E+00 2.28E+00 2.41E+00 3.16E+00 -1.00E-01-1.00E-01 0.5000 0.5000 0.2500 1 2.41213E+00 kpt; spin; max resid(k); each band: 1.03E+00 1.26E+00 1.67E+00 1.49E+00 2.10E+00 2.41E+00 7.25E-01 1.94E+00 -1.00E-01-1.00E-01 -0.2500 0.5000 0.2500 1 3.15957E+00 kpt; spin; max resid(k); each band: 1.12E+00 1.24E+00 1.67E+00 2.02E+00 1.16E+00 2.28E+00 2.41E+00 3.16E+00 -1.00E-01-1.00E-01 0.0000 -0.2500 0.2500 1 3.91915E+00 kpt; spin; max resid(k); each band: 1.55E+00 1.49E+00 2.11E+00 2.39E+00 3.72E+00 3.92E+00 2.68E+00 3.18E+00 -1.00E-01-1.00E-01 0.2500 -0.2500 0.2500 1 3.91910E+00 kpt; spin; max resid(k); each band: 1.55E+00 1.49E+00 2.11E+00 2.39E+00 3.72E+00 3.92E+00 2.68E+00 3.18E+00 -1.00E-01-1.00E-01 0.5000 -0.2500 0.2500 1 5.20400E+00 kpt; spin; max resid(k); each band: 1.49E+00 1.28E+00 2.01E+00 1.51E+00 1.96E+00 1.82E+00 4.49E+00 5.20E+00 -1.00E-01-1.00E-01 -0.2500 -0.2500 0.2500 1 5.20400E+00 kpt; spin; max resid(k); each band: 1.49E+00 1.28E+00 2.01E+00 1.51E+00 1.96E+00 1.82E+00 4.49E+00 5.20E+00 -1.00E-01-1.00E-01 0.0000 0.0000 0.5000 1 1.77657E+01 kpt; spin; max resid(k); each band: 3.54E+00 3.36E-02 5.28E+00 9.90E-02 1.54E+01 1.78E+01 3.44E+00 1.46E+00 -1.00E-01-1.00E-01 0.2500 0.0000 0.5000 1 1.20727E+01 kpt; spin; max resid(k); each band: 3.37E+00 5.23E-02 2.62E+00 2.79E-01 1.21E+01 1.41E-01 6.48E+00 3.96E+00 -1.00E-01-1.00E-01 0.5000 0.0000 0.5000 1 1.19341E+01 kpt; spin; max resid(k); each band: 2.94E-01 7.60E-02 7.28E+00 2.50E-01 1.19E+01 4.13E-01 3.21E+00 4.85E+00 -1.00E-01-1.00E-01 -0.2500 0.0000 0.5000 1 1.20726E+01 kpt; spin; max resid(k); each band: 3.37E+00 5.23E-02 2.62E+00 2.79E-01 1.21E+01 1.41E-01 6.48E+00 3.96E+00 -1.00E-01-1.00E-01 0.0000 0.2500 0.5000 1 4.49508E+00 kpt; spin; max resid(k); each band: 2.92E+00 1.50E-01 4.20E+00 1.66E+00 3.58E+00 5.72E-01 4.50E+00 1.41E+00 -1.00E-01-1.00E-01 0.2500 0.2500 0.5000 1 7.62020E+00 kpt; spin; max resid(k); each band: 2.63E+00 1.95E-01 3.55E+00 4.12E-01 1.30E+00 1.63E+00 7.62E+00 1.80E+00 -1.00E-01-1.00E-01 0.5000 0.2500 0.5000 1 7.61987E+00 kpt; spin; max resid(k); each band: 2.63E+00 1.95E-01 3.55E+00 4.12E-01 1.30E+00 1.63E+00 7.62E+00 1.80E+00 -1.00E-01-1.00E-01 -0.2500 0.2500 0.5000 1 4.49522E+00 kpt; spin; max resid(k); each band: 2.92E+00 1.50E-01 4.20E+00 1.66E+00 3.58E+00 5.72E-01 4.50E+00 1.41E+00 -1.00E-01-1.00E-01 0.0000 0.5000 0.5000 1 4.20398E+00 kpt; spin; max resid(k); each band: 1.56E+00 2.32E-01 2.50E+00 1.11E+00 4.20E+00 1.87E+00 8.25E-01 1.39E+00 -1.00E-01-1.00E-01 0.2500 0.5000 0.5000 1 3.19023E+00 kpt; spin; max resid(k); each band: 1.88E+00 5.24E-01 3.03E+00 8.46E-01 2.18E+00 1.22E+00 2.51E+00 3.19E+00 -1.00E-01-1.00E-01 0.5000 0.5000 0.5000 1 4.20398E+00 kpt; spin; max resid(k); each band: 1.56E+00 2.32E-01 2.50E+00 1.11E+00 4.20E+00 1.87E+00 8.25E-01 1.39E+00 -1.00E-01-1.00E-01 -0.2500 0.5000 0.5000 1 3.19021E+00 kpt; spin; max resid(k); each band: 1.88E+00 5.24E-01 3.03E+00 8.46E-01 2.18E+00 1.22E+00 2.51E+00 3.19E+00 -1.00E-01-1.00E-01 0.0000 -0.2500 0.5000 1 4.49522E+00 kpt; spin; max resid(k); each band: 2.92E+00 1.50E-01 4.20E+00 1.66E+00 3.58E+00 5.72E-01 4.50E+00 1.41E+00 -1.00E-01-1.00E-01 0.2500 -0.2500 0.5000 1 4.49531E+00 kpt; spin; max resid(k); each band: 2.92E+00 1.50E-01 4.20E+00 1.66E+00 3.58E+00 5.72E-01 4.50E+00 1.41E+00 -1.00E-01-1.00E-01 0.5000 -0.2500 0.5000 1 7.61987E+00 kpt; spin; max resid(k); each band: 2.63E+00 1.95E-01 3.55E+00 4.12E-01 1.30E+00 1.63E+00 7.62E+00 1.80E+00 -1.00E-01-1.00E-01 -0.2500 -0.2500 0.5000 1 7.61987E+00 kpt; spin; max resid(k); each band: 2.63E+00 1.95E-01 3.55E+00 4.12E-01 1.30E+00 1.63E+00 7.62E+00 1.80E+00 -1.00E-01-1.00E-01 0.0000 0.0000 -0.2500 1 8.39878E+00 kpt; spin; max resid(k); each band: 1.76E+00 1.72E+00 2.22E+00 2.97E+00 7.25E+00 7.58E+00 8.01E+00 8.40E+00 -1.00E-01-1.00E-01 0.2500 0.0000 -0.2500 1 8.38631E+00 kpt; spin; max resid(k); each band: 1.74E+00 1.66E+00 1.29E+00 5.75E+00 2.98E+00 5.23E+00 4.45E+00 8.39E+00 -1.00E-01-1.00E-01 outwf : prtvol=0 or 1, do not print more k-points. Thirteen components of 2nd-order total energy (hartree) are 1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions kin0= 8.50554378E+00 eigvalue= 8.98673317E-01 local= 8.77563967E-01 4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs loc psp = -2.50002274E+01 Hartree= 2.44916445E+00 xc= -1.40416235E+00 note that "loc psp" includes a xc core correction that could be resolved 7,8,9: eventually, occupation + non-local contributions edocc= 3.09245008E+00 enl0= 4.54482802E-01 enl1= -6.58472061E+00 1-9 gives the relaxation energy (to be shifted if some occ is /=2.0) erelax= -1.67112320E+01 10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald fr.local= 1.24380042E+01 fr.nonlo= 2.61816128E+00 Ewald= 5.41135294E+00 13,14 Frozen wf xc core corrections (1) and (2) frxc 1 = -2.01062823E+00 frxc 2 = 9.07253989E-01 Resulting in : 2DEtotal= 0.2652912165E+01 Ha. Also 2DEtotal= 0.721894112687E+02 eV (2DErelax= -1.6711231996E+01 Ha. 2DEnonrelax= 1.9364144161E+01 Ha) ( non-var. 2DEtotal : 3.5716701402E+00 Ha) -------------------------------------------------------------------------------- Perturbation wavevector (in red.coord.) 0.500000 0.000000 0.500000 Perturbation : displacement of atom 2 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. -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t90o_DS7_WFK - newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86 - newkpt: read input wf with ikpt,npw= 4 88, make ikpt,npw= 4 88 - newkpt: read input wf with ikpt,npw= 5 88, make ikpt,npw= 5 88 - newkpt: read input wf with ikpt,npw= 6 89, make ikpt,npw= 6 89 - newkpt: read input wf with ikpt,npw= 7 89, make ikpt,npw= 7 89 - newkpt: read input wf with ikpt,npw= 8 88, make ikpt,npw= 8 88 - newkpt: read input wf with ikpt,npw= 9 43, make ikpt,npw= 9 86 - newkpt: read input wf with ikpt,npw= 10 89, make ikpt,npw= 10 89 - newkpt: read input wf with ikpt,npw= 11 43, make ikpt,npw= 11 86 - newkpt: read input wf with ikpt,npw= 12 89, make ikpt,npw= 12 89 - newkpt: read input wf with ikpt,npw= 13 88, make ikpt,npw= 13 88 - newkpt: read input wf with ikpt,npw= 14 88, make ikpt,npw= 14 88 - newkpt: read input wf with ikpt,npw= 15 89, make ikpt,npw= 15 89 - newkpt: read input wf with ikpt,npw= 16 89, make ikpt,npw= 16 89 - newkpt: read input wf with ikpt,npw= 17 98, make ikpt,npw= 17 98 - newkpt: read input wf with ikpt,npw= 18 95, make ikpt,npw= 18 95 - newkpt: read input wf with ikpt,npw= 19 82, make ikpt,npw= 19 82 - newkpt: read input wf with ikpt,npw= 20 95, make ikpt,npw= 20 95 - newkpt: read input wf with ikpt,npw= 21 95, make ikpt,npw= 21 95 - newkpt: read input wf with ikpt,npw= 22 91, make ikpt,npw= 22 91 - newkpt: read input wf with ikpt,npw= 23 91, make ikpt,npw= 23 91 - newkpt: read input wf with ikpt,npw= 24 95, make ikpt,npw= 24 95 - newkpt: read input wf with ikpt,npw= 25 82, make ikpt,npw= 25 82 - newkpt: read input wf with ikpt,npw= 26 91, make ikpt,npw= 26 91 - newkpt: read input wf with ikpt,npw= 27 82, make ikpt,npw= 27 82 - newkpt: read input wf with ikpt,npw= 28 91, make ikpt,npw= 28 91 - newkpt: read input wf with ikpt,npw= 29 95, make ikpt,npw= 29 95 - newkpt: read input wf with ikpt,npw= 30 95, make ikpt,npw= 30 95 - newkpt: read input wf with ikpt,npw= 31 91, make ikpt,npw= 31 91 - newkpt: read input wf with ikpt,npw= 32 91, make ikpt,npw= 32 91 - newkpt: read input wf with ikpt,npw= 33 52, make ikpt,npw= 33 104 - newkpt: read input wf with ikpt,npw= 34 94, make ikpt,npw= 34 94 - newkpt: read input wf with ikpt,npw= 35 42, make ikpt,npw= 35 84 - newkpt: read input wf with ikpt,npw= 36 94, make ikpt,npw= 36 94 - newkpt: read input wf with ikpt,npw= 37 94, make ikpt,npw= 37 94 - newkpt: read input wf with ikpt,npw= 38 90, make ikpt,npw= 38 90 - newkpt: read input wf with ikpt,npw= 39 90, make ikpt,npw= 39 90 - newkpt: read input wf with ikpt,npw= 40 94, make ikpt,npw= 40 94 - newkpt: read input wf with ikpt,npw= 41 42, make ikpt,npw= 41 84 - newkpt: read input wf with ikpt,npw= 42 90, make ikpt,npw= 42 90 - newkpt: read input wf with ikpt,npw= 43 42, make ikpt,npw= 43 84 - newkpt: read input wf with ikpt,npw= 44 90, make ikpt,npw= 44 90 - newkpt: read input wf with ikpt,npw= 45 94, make ikpt,npw= 45 94 - newkpt: read input wf with ikpt,npw= 46 94, make ikpt,npw= 46 94 - newkpt: read input wf with ikpt,npw= 47 90, make ikpt,npw= 47 90 - newkpt: read input wf with ikpt,npw= 48 90, make ikpt,npw= 48 90 - newkpt: read input wf with ikpt,npw= 49 98, make ikpt,npw= 49 98 - newkpt: read input wf with ikpt,npw= 50 95, make ikpt,npw= 50 95 - newkpt : prtvol=0 or 1, do not print more k-points. -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t90o_DS7_WFK - newkpt: read input wf with ikpt,npw= 35 42, make ikpt,npw= 1 84 - newkpt: read input wf with ikpt,npw= 36 94, make ikpt,npw= 2 94 - newkpt: read input wf with ikpt,npw= 33 52, make ikpt,npw= 3 104 - newkpt: read input wf with ikpt,npw= 34 94, make ikpt,npw= 4 94 - newkpt: read input wf with ikpt,npw= 39 90, make ikpt,npw= 5 90 - newkpt: read input wf with ikpt,npw= 40 94, make ikpt,npw= 6 94 - newkpt: read input wf with ikpt,npw= 37 94, make ikpt,npw= 7 94 - newkpt: read input wf with ikpt,npw= 38 90, make ikpt,npw= 8 90 - newkpt: read input wf with ikpt,npw= 43 42, make ikpt,npw= 9 84 - newkpt: read input wf with ikpt,npw= 44 90, make ikpt,npw= 10 90 - newkpt: read input wf with ikpt,npw= 41 42, make ikpt,npw= 11 84 - newkpt: read input wf with ikpt,npw= 42 90, make ikpt,npw= 12 90 - newkpt: read input wf with ikpt,npw= 47 90, make ikpt,npw= 13 90 - newkpt: read input wf with ikpt,npw= 48 90, make ikpt,npw= 14 90 - newkpt: read input wf with ikpt,npw= 45 94, make ikpt,npw= 15 94 - newkpt: read input wf with ikpt,npw= 46 94, make ikpt,npw= 16 94 - newkpt: read input wf with ikpt,npw= 51 82, make ikpt,npw= 17 82 - newkpt: read input wf with ikpt,npw= 52 95, make ikpt,npw= 18 95 - newkpt: read input wf with ikpt,npw= 49 98, make ikpt,npw= 19 98 - newkpt: read input wf with ikpt,npw= 50 95, make ikpt,npw= 20 95 - newkpt: read input wf with ikpt,npw= 55 91, make ikpt,npw= 21 91 - newkpt: read input wf with ikpt,npw= 56 95, make ikpt,npw= 22 95 - newkpt: read input wf with ikpt,npw= 53 95, make ikpt,npw= 23 95 - newkpt: read input wf with ikpt,npw= 54 91, make ikpt,npw= 24 91 - newkpt: read input wf with ikpt,npw= 59 82, make ikpt,npw= 25 82 - newkpt: read input wf with ikpt,npw= 60 91, make ikpt,npw= 26 91 - newkpt: read input wf with ikpt,npw= 57 82, make ikpt,npw= 27 82 - newkpt: read input wf with ikpt,npw= 58 91, make ikpt,npw= 28 91 - newkpt: read input wf with ikpt,npw= 63 91, make ikpt,npw= 29 91 - newkpt: read input wf with ikpt,npw= 64 91, make ikpt,npw= 30 91 - newkpt: read input wf with ikpt,npw= 61 95, make ikpt,npw= 31 95 - newkpt: read input wf with ikpt,npw= 62 95, make ikpt,npw= 32 95 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 33 86 - newkpt: read input wf with ikpt,npw= 4 88, make ikpt,npw= 34 88 - newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 35 97 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 36 88 - newkpt: read input wf with ikpt,npw= 7 89, make ikpt,npw= 37 89 - newkpt: read input wf with ikpt,npw= 8 88, make ikpt,npw= 38 88 - newkpt: read input wf with ikpt,npw= 5 88, make ikpt,npw= 39 88 - newkpt: read input wf with ikpt,npw= 6 89, make ikpt,npw= 40 89 - newkpt: read input wf with ikpt,npw= 11 43, make ikpt,npw= 41 86 - newkpt: read input wf with ikpt,npw= 12 89, make ikpt,npw= 42 89 - newkpt: read input wf with ikpt,npw= 9 43, make ikpt,npw= 43 86 - newkpt: read input wf with ikpt,npw= 10 89, make ikpt,npw= 44 89 - newkpt: read input wf with ikpt,npw= 15 89, make ikpt,npw= 45 89 - newkpt: read input wf with ikpt,npw= 16 89, make ikpt,npw= 46 89 - newkpt: read input wf with ikpt,npw= 13 88, make ikpt,npw= 47 88 - newkpt: read input wf with ikpt,npw= 14 88, make ikpt,npw= 48 88 - newkpt: read input wf with ikpt,npw= 19 82, make ikpt,npw= 49 82 - newkpt: read input wf with ikpt,npw= 20 95, make ikpt,npw= 50 95 - newkpt : prtvol=0 or 1, do not print more k-points. dfpt_looppert : total number of electrons, from k and k+q fully or partially occupied states are 8.000000E+00 and 8.000000E+00. Initialisation of the first-order wave-functions : ireadwf= 0 P newkpt: treating 10 bands with npw= 84 for ikpt= 1 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 2 by node 0 P newkpt: treating 10 bands with npw= 104 for ikpt= 3 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 4 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 5 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 6 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 7 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 8 by node 0 P newkpt: treating 10 bands with npw= 84 for ikpt= 9 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 10 by node 0 P newkpt: treating 10 bands with npw= 84 for ikpt= 11 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 12 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 13 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 14 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 15 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 16 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 17 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 18 by node 0 P newkpt: treating 10 bands with npw= 98 for ikpt= 19 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 20 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 21 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 22 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 23 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 24 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 25 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 26 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 27 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 28 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 29 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 30 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 31 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 32 by node 0 P newkpt: treating 10 bands with npw= 86 for ikpt= 33 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 34 by node 0 P newkpt: treating 10 bands with npw= 97 for ikpt= 35 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 36 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 37 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 38 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 39 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 40 by node 0 P newkpt: treating 10 bands with npw= 86 for ikpt= 41 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 42 by node 0 P newkpt: treating 10 bands with npw= 86 for ikpt= 43 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 44 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 45 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 46 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 47 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 48 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 49 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 50 by node 0 newkpt: prtvol=0 or 1, do not print more k-points. scprqt: WARNING - nstep= 1 was not enough non-SCF iterations to converge; maximum residual= 2.822E+01 exceeds tolwfr= 1.000E-14 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 5.2963E+00; max= 2.8219E+01 0.0000 0.0000 0.0000 1 2.82194E+01 kpt; spin; max resid(k); each band: 4.91E+00 3.65E+00 1.18E+00 2.01E+00 2.07E+00 2.82E+01 2.11E+00 2.23E+00 -1.00E-01-1.00E-01 0.2500 0.0000 0.0000 1 2.37961E+01 kpt; spin; max resid(k); each band: 4.81E+00 4.41E+00 1.00E+00 4.37E+00 6.17E+00 1.26E+01 1.10E+00 2.38E+01 -1.00E-01-1.00E-01 0.5000 0.0000 0.0000 1 2.81038E+01 kpt; spin; max resid(k); each band: 6.95E+00 2.19E+00 9.59E+00 6.10E+00 2.97E+00 1.55E+00 5.02E-01 2.81E+01 -1.00E-01-1.00E-01 -0.2500 0.0000 0.0000 1 2.37961E+01 kpt; spin; max resid(k); each band: 4.81E+00 4.41E+00 1.00E+00 4.37E+00 6.17E+00 1.26E+01 1.10E+00 2.38E+01 -1.00E-01-1.00E-01 0.0000 0.2500 0.0000 1 2.33298E+01 kpt; spin; max resid(k); each band: 4.81E+00 4.38E+00 1.02E+00 4.18E+00 6.13E+00 1.31E+01 1.14E+00 2.33E+01 -1.00E-01-1.00E-01 0.2500 0.2500 0.0000 1 1.08358E+01 kpt; spin; max resid(k); each band: 4.60E+00 4.36E+00 2.83E+00 6.65E+00 3.44E+00 1.06E+01 1.08E+01 3.93E+00 -1.00E-01-1.00E-01 0.5000 0.2500 0.0000 1 1.08358E+01 kpt; spin; max resid(k); each band: 4.60E+00 4.36E+00 2.83E+00 6.65E+00 3.44E+00 1.06E+01 1.08E+01 3.93E+00 -1.00E-01-1.00E-01 -0.2500 0.2500 0.0000 1 2.33298E+01 kpt; spin; max resid(k); each band: 4.81E+00 4.38E+00 1.02E+00 4.18E+00 6.13E+00 1.31E+01 1.14E+00 2.33E+01 -1.00E-01-1.00E-01 0.0000 0.5000 0.0000 1 2.37177E+01 kpt; spin; max resid(k); each band: 6.78E+00 2.14E+00 8.64E+00 5.93E+00 2.41E+00 1.45E+00 6.05E-01 2.37E+01 -1.00E-01-1.00E-01 0.2500 0.5000 0.0000 1 1.10708E+01 kpt; spin; max resid(k); each band: 4.59E+00 4.32E+00 2.84E+00 6.75E+00 3.42E+00 1.04E+01 1.11E+01 4.01E+00 -1.00E-01-1.00E-01 0.5000 0.5000 0.0000 1 2.37177E+01 kpt; spin; max resid(k); each band: 6.78E+00 2.14E+00 8.64E+00 5.93E+00 2.41E+00 1.45E+00 6.05E-01 2.37E+01 -1.00E-01-1.00E-01 -0.2500 0.5000 0.0000 1 1.10708E+01 kpt; spin; max resid(k); each band: 4.59E+00 4.32E+00 2.84E+00 6.75E+00 3.42E+00 1.04E+01 1.11E+01 4.01E+00 -1.00E-01-1.00E-01 0.0000 -0.2500 0.0000 1 2.33298E+01 kpt; spin; max resid(k); each band: 4.81E+00 4.38E+00 1.02E+00 4.18E+00 6.13E+00 1.31E+01 1.14E+00 2.33E+01 -1.00E-01-1.00E-01 0.2500 -0.2500 0.0000 1 2.33298E+01 kpt; spin; max resid(k); each band: 4.81E+00 4.38E+00 1.02E+00 4.18E+00 6.13E+00 1.31E+01 1.14E+00 2.33E+01 -1.00E-01-1.00E-01 0.5000 -0.2500 0.0000 1 1.08358E+01 kpt; spin; max resid(k); each band: 4.60E+00 4.36E+00 2.83E+00 6.65E+00 3.44E+00 1.06E+01 1.08E+01 3.93E+00 -1.00E-01-1.00E-01 -0.2500 -0.2500 0.0000 1 1.08358E+01 kpt; spin; max resid(k); each band: 4.60E+00 4.36E+00 2.83E+00 6.65E+00 3.44E+00 1.06E+01 1.08E+01 3.93E+00 -1.00E-01-1.00E-01 0.0000 0.0000 0.2500 1 2.12247E+01 kpt; spin; max resid(k); each band: 4.55E+00 2.86E+00 3.45E+00 2.12E+01 4.17E+00 4.28E+00 4.09E+00 4.18E+00 -1.00E-01-1.00E-01 0.2500 0.0000 0.2500 1 1.78297E+01 kpt; spin; max resid(k); each band: 4.57E+00 3.11E+00 5.85E+00 3.56E+00 5.85E+00 1.78E+01 2.43E+00 1.61E+01 -1.00E-01-1.00E-01 0.5000 0.0000 0.2500 1 1.43903E+01 kpt; spin; max resid(k); each band: 2.25E+00 6.29E+00 5.35E+00 4.43E+00 9.15E+00 6.90E+00 2.12E+00 1.44E+01 -1.00E-01-1.00E-01 -0.2500 0.0000 0.2500 1 1.78297E+01 kpt; spin; max resid(k); each band: 4.57E+00 3.11E+00 5.85E+00 3.56E+00 5.85E+00 1.78E+01 2.43E+00 1.61E+01 -1.00E-01-1.00E-01 0.0000 0.2500 0.2500 1 1.91073E+01 kpt; spin; max resid(k); each band: 4.55E+00 3.08E+00 5.67E+00 3.30E+00 6.03E+00 1.91E+01 2.29E+00 1.42E+01 -1.00E-01-1.00E-01 0.2500 0.2500 0.2500 1 1.25865E+01 kpt; spin; max resid(k); each band: 4.45E+00 2.76E+00 2.56E+00 8.83E+00 6.73E+00 1.26E+01 7.29E+00 7.03E+00 -1.00E-01-1.00E-01 0.5000 0.2500 0.2500 1 1.25865E+01 kpt; spin; max resid(k); each band: 4.45E+00 2.76E+00 2.56E+00 8.83E+00 6.73E+00 1.26E+01 7.29E+00 7.03E+00 -1.00E-01-1.00E-01 -0.2500 0.2500 0.2500 1 1.91073E+01 kpt; spin; max resid(k); each band: 4.55E+00 3.08E+00 5.67E+00 3.30E+00 6.03E+00 1.91E+01 2.29E+00 1.42E+01 -1.00E-01-1.00E-01 0.0000 0.5000 0.2500 1 1.35062E+01 kpt; spin; max resid(k); each band: 2.18E+00 6.12E+00 5.22E+00 4.40E+00 8.68E+00 5.67E+00 1.86E+00 1.35E+01 -1.00E-01-1.00E-01 0.2500 0.5000 0.2500 1 1.21889E+01 kpt; spin; max resid(k); each band: 4.43E+00 2.76E+00 2.56E+00 8.86E+00 6.87E+00 1.22E+01 6.62E+00 6.68E+00 -1.00E-01-1.00E-01 0.5000 0.5000 0.2500 1 1.35062E+01 kpt; spin; max resid(k); each band: 2.18E+00 6.12E+00 5.22E+00 4.40E+00 8.68E+00 5.67E+00 1.86E+00 1.35E+01 -1.00E-01-1.00E-01 -0.2500 0.5000 0.2500 1 1.21889E+01 kpt; spin; max resid(k); each band: 4.43E+00 2.76E+00 2.56E+00 8.86E+00 6.87E+00 1.22E+01 6.62E+00 6.68E+00 -1.00E-01-1.00E-01 0.0000 -0.2500 0.2500 1 1.91073E+01 kpt; spin; max resid(k); each band: 4.55E+00 3.08E+00 5.67E+00 3.30E+00 6.03E+00 1.91E+01 2.29E+00 1.42E+01 -1.00E-01-1.00E-01 0.2500 -0.2500 0.2500 1 1.91073E+01 kpt; spin; max resid(k); each band: 4.55E+00 3.08E+00 5.67E+00 3.30E+00 6.03E+00 1.91E+01 2.29E+00 1.42E+01 -1.00E-01-1.00E-01 0.5000 -0.2500 0.2500 1 1.25865E+01 kpt; spin; max resid(k); each band: 4.45E+00 2.76E+00 2.56E+00 8.83E+00 6.73E+00 1.26E+01 7.29E+00 7.03E+00 -1.00E-01-1.00E-01 -0.2500 -0.2500 0.2500 1 1.25865E+01 kpt; spin; max resid(k); each band: 4.45E+00 2.76E+00 2.56E+00 8.83E+00 6.73E+00 1.26E+01 7.29E+00 7.03E+00 -1.00E-01-1.00E-01 0.0000 0.0000 0.5000 1 1.45572E+01 kpt; spin; max resid(k); each band: 5.88E+00 1.44E+00 1.46E+01 3.28E+00 4.62E+00 4.37E+00 1.08E+01 9.84E+00 -1.00E-01-1.00E-01 0.2500 0.0000 0.5000 1 1.09011E+01 kpt; spin; max resid(k); each band: 6.01E+00 1.73E+00 8.80E+00 5.56E+00 1.09E+01 4.16E+00 1.58E+00 1.01E+01 -1.00E-01-1.00E-01 0.5000 0.0000 0.5000 1 2.15322E+01 kpt; spin; max resid(k); each band: 4.73E-01 1.97E+00 1.18E+01 3.99E+00 2.15E+01 6.08E+00 8.42E-01 1.24E+01 -1.00E-01-1.00E-01 -0.2500 0.0000 0.5000 1 1.09011E+01 kpt; spin; max resid(k); each band: 6.01E+00 1.73E+00 8.80E+00 5.56E+00 1.09E+01 4.16E+00 1.58E+00 1.01E+01 -1.00E-01-1.00E-01 0.0000 0.2500 0.5000 1 1.07657E+01 kpt; spin; max resid(k); each band: 6.02E+00 1.70E+00 8.98E+00 5.62E+00 1.03E+01 3.97E+00 1.79E+00 1.08E+01 -1.00E-01-1.00E-01 0.2500 0.2500 0.5000 1 1.97293E+01 kpt; spin; max resid(k); each band: 5.04E+00 2.33E+00 1.48E+00 3.03E+00 1.97E+01 6.68E+00 2.60E+00 1.19E+01 -1.00E-01-1.00E-01 0.5000 0.2500 0.5000 1 1.97293E+01 kpt; spin; max resid(k); each band: 5.04E+00 2.33E+00 1.48E+00 3.03E+00 1.97E+01 6.68E+00 2.60E+00 1.19E+01 -1.00E-01-1.00E-01 -0.2500 0.2500 0.5000 1 1.07657E+01 kpt; spin; max resid(k); each band: 6.02E+00 1.70E+00 8.98E+00 5.62E+00 1.03E+01 3.97E+00 1.79E+00 1.08E+01 -1.00E-01-1.00E-01 0.0000 0.5000 0.5000 1 2.17928E+01 kpt; spin; max resid(k); each band: 5.10E-01 1.97E+00 1.15E+01 4.18E+00 2.18E+01 6.56E+00 8.49E-01 1.18E+01 -1.00E-01-1.00E-01 0.2500 0.5000 0.5000 1 2.01171E+01 kpt; spin; max resid(k); each band: 5.04E+00 2.38E+00 1.51E+00 3.10E+00 2.01E+01 6.79E+00 3.02E+00 1.27E+01 -1.00E-01-1.00E-01 0.5000 0.5000 0.5000 1 2.17928E+01 kpt; spin; max resid(k); each band: 5.10E-01 1.97E+00 1.15E+01 4.18E+00 2.18E+01 6.56E+00 8.49E-01 1.18E+01 -1.00E-01-1.00E-01 -0.2500 0.5000 0.5000 1 2.01172E+01 kpt; spin; max resid(k); each band: 5.04E+00 2.38E+00 1.51E+00 3.10E+00 2.01E+01 6.79E+00 3.02E+00 1.27E+01 -1.00E-01-1.00E-01 0.0000 -0.2500 0.5000 1 1.07657E+01 kpt; spin; max resid(k); each band: 6.02E+00 1.70E+00 8.98E+00 5.62E+00 1.03E+01 3.97E+00 1.79E+00 1.08E+01 -1.00E-01-1.00E-01 0.2500 -0.2500 0.5000 1 1.07657E+01 kpt; spin; max resid(k); each band: 6.02E+00 1.70E+00 8.98E+00 5.62E+00 1.03E+01 3.97E+00 1.79E+00 1.08E+01 -1.00E-01-1.00E-01 0.5000 -0.2500 0.5000 1 1.97293E+01 kpt; spin; max resid(k); each band: 5.04E+00 2.33E+00 1.48E+00 3.03E+00 1.97E+01 6.68E+00 2.60E+00 1.19E+01 -1.00E-01-1.00E-01 -0.2500 -0.2500 0.5000 1 1.97293E+01 kpt; spin; max resid(k); each band: 5.04E+00 2.33E+00 1.48E+00 3.03E+00 1.97E+01 6.68E+00 2.60E+00 1.19E+01 -1.00E-01-1.00E-01 0.0000 0.0000 -0.2500 1 2.12247E+01 kpt; spin; max resid(k); each band: 4.55E+00 2.86E+00 3.45E+00 2.12E+01 4.17E+00 4.28E+00 4.09E+00 4.18E+00 -1.00E-01-1.00E-01 0.2500 0.0000 -0.2500 1 1.78297E+01 kpt; spin; max resid(k); each band: 4.57E+00 3.11E+00 5.85E+00 3.56E+00 5.85E+00 1.78E+01 2.43E+00 1.61E+01 -1.00E-01-1.00E-01 outwf : prtvol=0 or 1, do not print more k-points. Thirteen components of 2nd-order total energy (hartree) are 1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions kin0= 2.49691486E+01 eigvalue= 2.47654653E+00 local= 2.03395695E+00 4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs loc psp = -8.19240030E+01 Hartree= 1.30060984E+01 xc= -2.99688320E+00 note that "loc psp" includes a xc core correction that could be resolved 7,8,9: eventually, occupation + non-local contributions edocc= 6.03136422E+00 enl0= 1.35853698E+00 enl1= -1.71599645E+01 1-9 gives the relaxation energy (to be shifted if some occ is /=2.0) erelax= -5.22051989E+01 10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald fr.local= 3.29837502E+01 fr.nonlo= 6.80566383E+00 Ewald= 3.47115095E+01 13,14 Frozen wf xc core corrections (1) and (2) frxc 1 = -5.10456897E+00 frxc 2 = 2.13160140E+00 Resulting in : 2DEtotal= 0.1932275700E+02 Ha. Also 2DEtotal= 0.525798958063E+03 eV (2DErelax= -5.2205198947E+01 Ha. 2DEnonrelax= 7.1527955951E+01 Ha) ( non-var. 2DEtotal : 2.1985972229E+01 Ha) ================================================================================ ---- first-order wavefunction calculations are completed ---- ==> Compute Derivative Database <== 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 10.4233402785 0.0000000000 1 1 2 1 -1.7848265555 0.0000409202 1 1 3 1 0.0000027391 0.0000008373 1 1 1 2 -0.0000010142 0.0000030282 1 1 2 2 -0.0000000328 -0.0000021089 1 1 3 2 -8.2412301373 -0.0000051381 2 1 1 1 -1.7723662454 0.0000007476 2 1 2 1 3.5696173129 0.0000000000 2 1 3 1 -0.0000000967 0.0000000009 2 1 1 2 0.0000003788 -0.0000021191 2 1 2 2 0.0000000074 0.0000042430 2 1 3 2 0.0003823805 0.0000070850 3 1 1 1 -0.0000002009 0.0000174176 3 1 2 1 -0.0000000399 -0.0000000089 3 1 3 1 21.9951065964 0.0000000000 3 1 1 2 -8.1919391855 -0.0000069827 3 1 2 2 -0.0001688103 0.0000067744 3 1 3 2 -0.0000010546 0.0000080159 1 2 1 1 -0.0000000313 -0.0000027290 1 2 2 1 0.0000000338 0.0000021167 1 2 3 1 -8.2315808557 0.0000051351 1 2 1 2 10.4211482658 0.0000000000 1 2 2 2 -1.7859318256 -0.0000404005 1 2 3 2 0.0000022490 -0.0000000808 2 2 1 1 -0.0000002975 0.0000021220 2 2 2 1 0.0000000022 -0.0000042422 2 2 3 1 0.0003807556 -0.0000070880 2 2 1 2 -1.7735564251 -0.0000007420 2 2 2 2 3.5718474629 0.0000000000 2 2 3 2 0.0000000940 0.0000000019 3 2 1 1 -8.2006721230 0.0000066620 3 2 2 1 -0.0001744487 -0.0000080162 3 2 3 1 -0.0000013104 -0.0000084201 3 2 1 2 0.0000008439 -0.0000175424 3 2 2 2 0.0000000072 -0.0000000164 3 2 3 2 21.9867092735 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 0.3352197736 0.0000000000 1 1 2 1 0.1272583719 0.0000015196 1 1 3 1 0.0000000555 0.0000000170 1 1 1 2 -0.0000000326 0.0000000974 1 1 2 2 -0.0000000201 -0.0000000221 1 1 3 2 -0.1669162377 -0.0000001041 2 1 1 1 0.1277210947 0.0000000278 2 1 2 1 0.1885400812 0.0000008934 2 1 3 1 0.0000000298 0.0000000098 2 1 1 2 -0.0000000048 -0.0000000225 2 1 2 2 -0.0000000031 0.0000001238 2 1 3 2 -0.0963601920 0.0000001056 3 1 1 1 -0.0000000041 0.0000003528 3 1 2 1 -0.0000000033 0.0000002035 3 1 3 1 0.2805539895 0.0000000000 3 1 1 2 -0.1659179086 -0.0000001414 3 1 2 2 -0.0957966972 0.0000000768 3 1 3 2 -0.0000000135 0.0000001022 1 2 1 1 -0.0000000010 -0.0000000878 1 2 2 1 0.0000000007 0.0000000279 1 2 3 1 -0.1667208031 0.0000001040 1 2 1 2 0.3351492774 0.0000000000 1 2 2 2 0.1271766258 -0.0000015003 1 2 3 2 0.0000000456 -0.0000000016 2 2 1 1 -0.0000000116 0.0000000281 2 2 2 1 -0.0000000059 -0.0000001203 2 2 3 1 -0.0962473958 -0.0000001057 2 2 1 2 0.1276361955 -0.0000000276 2 2 2 2 0.1885629976 -0.0000008821 2 2 3 2 0.0000000285 -0.0000000009 3 2 1 1 -0.1660947837 0.0000001349 3 2 2 1 -0.0958989480 -0.0000001096 3 2 3 1 -0.0000000167 -0.0000001074 3 2 1 2 0.0000000171 -0.0000003553 3 2 2 2 0.0000000100 -0.0000002055 3 2 3 2 0.2804468792 0.0000000000 Phonon wavevector (reduced coordinates) : 0.50000 0.00000 0.50000 Phonon energies in Hartree : 1.146868E-03 1.147227E-03 1.275464E-03 1.276513E-03 2.503833E-03 2.504395E-03 Phonon frequencies in cm-1 : - 2.517085E+02 2.517872E+02 2.799319E+02 2.801621E+02 5.495278E+02 - 5.496513E+02 ================================================================================ == DATASET 12 ================================================================== - nproc = 1 mkfilename : getwfk/=0, take file _WFK from output of DATASET 7. mkfilename : get1den/=0, take file _DEN from output of DATASET 6. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 5.5762039 0.0000000 0.0000000 G(1)= 0.1793335 0.1035382 0.0000000 R(2)= -2.7881019 4.8291342 0.0000000 G(2)= 0.0000000 0.2070765 0.0000000 R(3)= 0.0000000 0.0000000 8.8543118 G(3)= 0.0000000 0.0000000 0.1129393 Unit cell volume ucvol= 2.3843101E+02 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees setup1 : take into account q-point for computing boxcut. getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 10 10 16 ecut(hartree)= 4.000 => boxcut(ratio)= 2.00513 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is /home/buildbot/ABINIT/testf_gcc47/mverstra_7.7.1-public/tests/Psps_for_tests/PseudosTM_pwteter/22ti.pspnc - pspatm: opening atomic psp file /home/buildbot/ABINIT/testf_gcc47/mverstra_7.7.1-public/tests/Psps_for_tests/PseudosTM_pwteter/22ti.pspnc - Troullier-Martins psp for element Ti Thu Oct 27 17:33:40 EDT 1994 - 22.00000 4.00000 940714 znucl, zion, pspdat 1 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well 0 5.166 8.509 0 2.4203472 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 1 2.285 3.944 1 2.9934301 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 2 20.947 27.069 1 1.9326638 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 2.82741504495369 0.09256629068341 1.82586447305099 rchrg,fchrg,qchrg pspatm : epsatm= 66.67453488 --- l ekb(1:nproj) --> 1 0.915537 2 -8.015692 pspatm: atomic psp has been read and splines computed -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t90o_DS7_WFK - newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86 - newkpt: read input wf with ikpt,npw= 4 88, make ikpt,npw= 4 88 - newkpt: read input wf with ikpt,npw= 5 88, make ikpt,npw= 5 88 - newkpt: read input wf with ikpt,npw= 6 89, make ikpt,npw= 6 89 - newkpt: read input wf with ikpt,npw= 7 89, make ikpt,npw= 7 89 - newkpt: read input wf with ikpt,npw= 8 88, make ikpt,npw= 8 88 - newkpt: read input wf with ikpt,npw= 9 43, make ikpt,npw= 9 86 - newkpt: read input wf with ikpt,npw= 10 89, make ikpt,npw= 10 89 - newkpt: read input wf with ikpt,npw= 11 43, make ikpt,npw= 11 86 - newkpt: read input wf with ikpt,npw= 12 89, make ikpt,npw= 12 89 - newkpt: read input wf with ikpt,npw= 13 88, make ikpt,npw= 13 88 - newkpt: read input wf with ikpt,npw= 14 88, make ikpt,npw= 14 88 - newkpt: read input wf with ikpt,npw= 15 89, make ikpt,npw= 15 89 - newkpt: read input wf with ikpt,npw= 16 89, make ikpt,npw= 16 89 - newkpt: read input wf with ikpt,npw= 17 98, make ikpt,npw= 17 98 - newkpt: read input wf with ikpt,npw= 18 95, make ikpt,npw= 18 95 - newkpt: read input wf with ikpt,npw= 19 82, make ikpt,npw= 19 82 - newkpt: read input wf with ikpt,npw= 20 95, make ikpt,npw= 20 95 - newkpt: read input wf with ikpt,npw= 21 95, make ikpt,npw= 21 95 - newkpt: read input wf with ikpt,npw= 22 91, make ikpt,npw= 22 91 - newkpt: read input wf with ikpt,npw= 23 91, make ikpt,npw= 23 91 - newkpt: read input wf with ikpt,npw= 24 95, make ikpt,npw= 24 95 - newkpt: read input wf with ikpt,npw= 25 82, make ikpt,npw= 25 82 - newkpt: read input wf with ikpt,npw= 26 91, make ikpt,npw= 26 91 - newkpt: read input wf with ikpt,npw= 27 82, make ikpt,npw= 27 82 - newkpt: read input wf with ikpt,npw= 28 91, make ikpt,npw= 28 91 - newkpt: read input wf with ikpt,npw= 29 95, make ikpt,npw= 29 95 - newkpt: read input wf with ikpt,npw= 30 95, make ikpt,npw= 30 95 - newkpt: read input wf with ikpt,npw= 31 91, make ikpt,npw= 31 91 - newkpt: read input wf with ikpt,npw= 32 91, make ikpt,npw= 32 91 - newkpt: read input wf with ikpt,npw= 33 52, make ikpt,npw= 33 104 - newkpt: read input wf with ikpt,npw= 34 94, make ikpt,npw= 34 94 - newkpt: read input wf with ikpt,npw= 35 42, make ikpt,npw= 35 84 - newkpt: read input wf with ikpt,npw= 36 94, make ikpt,npw= 36 94 - newkpt: read input wf with ikpt,npw= 37 94, make ikpt,npw= 37 94 - newkpt: read input wf with ikpt,npw= 38 90, make ikpt,npw= 38 90 - newkpt: read input wf with ikpt,npw= 39 90, make ikpt,npw= 39 90 - newkpt: read input wf with ikpt,npw= 40 94, make ikpt,npw= 40 94 - newkpt: read input wf with ikpt,npw= 41 42, make ikpt,npw= 41 84 - newkpt: read input wf with ikpt,npw= 42 90, make ikpt,npw= 42 90 - newkpt: read input wf with ikpt,npw= 43 42, make ikpt,npw= 43 84 - newkpt: read input wf with ikpt,npw= 44 90, make ikpt,npw= 44 90 - newkpt: read input wf with ikpt,npw= 45 94, make ikpt,npw= 45 94 - newkpt: read input wf with ikpt,npw= 46 94, make ikpt,npw= 46 94 - newkpt: read input wf with ikpt,npw= 47 90, make ikpt,npw= 47 90 - newkpt: read input wf with ikpt,npw= 48 90, make ikpt,npw= 48 90 - newkpt: read input wf with ikpt,npw= 49 98, make ikpt,npw= 49 98 - newkpt: read input wf with ikpt,npw= 50 95, make ikpt,npw= 50 95 - newkpt : prtvol=0 or 1, do not print more k-points. ==> 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 The set of symmetries contains only one element for this perturbation. symkpt : not enough symmetry to change the number of k points. -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t90o_DS7_WFK - newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86 - newkpt: read input wf with ikpt,npw= 4 88, make ikpt,npw= 4 88 - newkpt: read input wf with ikpt,npw= 5 88, make ikpt,npw= 5 88 - newkpt: read input wf with ikpt,npw= 6 89, make ikpt,npw= 6 89 - newkpt: read input wf with ikpt,npw= 7 89, make ikpt,npw= 7 89 - newkpt: read input wf with ikpt,npw= 8 88, make ikpt,npw= 8 88 - newkpt: read input wf with ikpt,npw= 9 43, make ikpt,npw= 9 86 - newkpt: read input wf with ikpt,npw= 10 89, make ikpt,npw= 10 89 - newkpt: read input wf with ikpt,npw= 11 43, make ikpt,npw= 11 86 - newkpt: read input wf with ikpt,npw= 12 89, make ikpt,npw= 12 89 - newkpt: read input wf with ikpt,npw= 13 88, make ikpt,npw= 13 88 - newkpt: read input wf with ikpt,npw= 14 88, make ikpt,npw= 14 88 - newkpt: read input wf with ikpt,npw= 15 89, make ikpt,npw= 15 89 - newkpt: read input wf with ikpt,npw= 16 89, make ikpt,npw= 16 89 - newkpt: read input wf with ikpt,npw= 17 98, make ikpt,npw= 17 98 - newkpt: read input wf with ikpt,npw= 18 95, make ikpt,npw= 18 95 - newkpt: read input wf with ikpt,npw= 19 82, make ikpt,npw= 19 82 - newkpt: read input wf with ikpt,npw= 20 95, make ikpt,npw= 20 95 - newkpt: read input wf with ikpt,npw= 21 95, make ikpt,npw= 21 95 - newkpt: read input wf with ikpt,npw= 22 91, make ikpt,npw= 22 91 - newkpt: read input wf with ikpt,npw= 23 91, make ikpt,npw= 23 91 - newkpt: read input wf with ikpt,npw= 24 95, make ikpt,npw= 24 95 - newkpt: read input wf with ikpt,npw= 25 82, make ikpt,npw= 25 82 - newkpt: read input wf with ikpt,npw= 26 91, make ikpt,npw= 26 91 - newkpt: read input wf with ikpt,npw= 27 82, make ikpt,npw= 27 82 - newkpt: read input wf with ikpt,npw= 28 91, make ikpt,npw= 28 91 - newkpt: read input wf with ikpt,npw= 29 95, make ikpt,npw= 29 95 - newkpt: read input wf with ikpt,npw= 30 95, make ikpt,npw= 30 95 - newkpt: read input wf with ikpt,npw= 31 91, make ikpt,npw= 31 91 - newkpt: read input wf with ikpt,npw= 32 91, make ikpt,npw= 32 91 - newkpt: read input wf with ikpt,npw= 33 52, make ikpt,npw= 33 104 - newkpt: read input wf with ikpt,npw= 34 94, make ikpt,npw= 34 94 - newkpt: read input wf with ikpt,npw= 35 42, make ikpt,npw= 35 84 - newkpt: read input wf with ikpt,npw= 36 94, make ikpt,npw= 36 94 - newkpt: read input wf with ikpt,npw= 37 94, make ikpt,npw= 37 94 - newkpt: read input wf with ikpt,npw= 38 90, make ikpt,npw= 38 90 - newkpt: read input wf with ikpt,npw= 39 90, make ikpt,npw= 39 90 - newkpt: read input wf with ikpt,npw= 40 94, make ikpt,npw= 40 94 - newkpt: read input wf with ikpt,npw= 41 42, make ikpt,npw= 41 84 - newkpt: read input wf with ikpt,npw= 42 90, make ikpt,npw= 42 90 - newkpt: read input wf with ikpt,npw= 43 42, make ikpt,npw= 43 84 - newkpt: read input wf with ikpt,npw= 44 90, make ikpt,npw= 44 90 - newkpt: read input wf with ikpt,npw= 45 94, make ikpt,npw= 45 94 - newkpt: read input wf with ikpt,npw= 46 94, make ikpt,npw= 46 94 - newkpt: read input wf with ikpt,npw= 47 90, make ikpt,npw= 47 90 - newkpt: read input wf with ikpt,npw= 48 90, make ikpt,npw= 48 90 - newkpt: read input wf with ikpt,npw= 49 98, make ikpt,npw= 49 98 - newkpt: read input wf with ikpt,npw= 50 95, make ikpt,npw= 50 95 - newkpt : prtvol=0 or 1, do not print more k-points. -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t90o_DS7_WFK - newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86 - newkpt: read input wf with ikpt,npw= 4 88, make ikpt,npw= 4 88 - newkpt: read input wf with ikpt,npw= 5 88, make ikpt,npw= 5 88 - newkpt: read input wf with ikpt,npw= 6 89, make ikpt,npw= 6 89 - newkpt: read input wf with ikpt,npw= 7 89, make ikpt,npw= 7 89 - newkpt: read input wf with ikpt,npw= 8 88, make ikpt,npw= 8 88 - newkpt: read input wf with ikpt,npw= 9 43, make ikpt,npw= 9 86 - newkpt: read input wf with ikpt,npw= 10 89, make ikpt,npw= 10 89 - newkpt: read input wf with ikpt,npw= 11 43, make ikpt,npw= 11 86 - newkpt: read input wf with ikpt,npw= 12 89, make ikpt,npw= 12 89 - newkpt: read input wf with ikpt,npw= 13 88, make ikpt,npw= 13 88 - newkpt: read input wf with ikpt,npw= 14 88, make ikpt,npw= 14 88 - newkpt: read input wf with ikpt,npw= 15 89, make ikpt,npw= 15 89 - newkpt: read input wf with ikpt,npw= 16 89, make ikpt,npw= 16 89 - newkpt: read input wf with ikpt,npw= 17 98, make ikpt,npw= 17 98 - newkpt: read input wf with ikpt,npw= 18 95, make ikpt,npw= 18 95 - newkpt: read input wf with ikpt,npw= 19 82, make ikpt,npw= 19 82 - newkpt: read input wf with ikpt,npw= 20 95, make ikpt,npw= 20 95 - newkpt: read input wf with ikpt,npw= 21 95, make ikpt,npw= 21 95 - newkpt: read input wf with ikpt,npw= 22 91, make ikpt,npw= 22 91 - newkpt: read input wf with ikpt,npw= 23 91, make ikpt,npw= 23 91 - newkpt: read input wf with ikpt,npw= 24 95, make ikpt,npw= 24 95 - newkpt: read input wf with ikpt,npw= 25 82, make ikpt,npw= 25 82 - newkpt: read input wf with ikpt,npw= 26 91, make ikpt,npw= 26 91 - newkpt: read input wf with ikpt,npw= 27 82, make ikpt,npw= 27 82 - newkpt: read input wf with ikpt,npw= 28 91, make ikpt,npw= 28 91 - newkpt: read input wf with ikpt,npw= 29 95, make ikpt,npw= 29 95 - newkpt: read input wf with ikpt,npw= 30 95, make ikpt,npw= 30 95 - newkpt: read input wf with ikpt,npw= 31 91, make ikpt,npw= 31 91 - newkpt: read input wf with ikpt,npw= 32 91, make ikpt,npw= 32 91 - newkpt: read input wf with ikpt,npw= 33 52, make ikpt,npw= 33 104 - newkpt: read input wf with ikpt,npw= 34 94, make ikpt,npw= 34 94 - newkpt: read input wf with ikpt,npw= 35 42, make ikpt,npw= 35 84 - newkpt: read input wf with ikpt,npw= 36 94, make ikpt,npw= 36 94 - newkpt: read input wf with ikpt,npw= 37 94, make ikpt,npw= 37 94 - newkpt: read input wf with ikpt,npw= 38 90, make ikpt,npw= 38 90 - newkpt: read input wf with ikpt,npw= 39 90, make ikpt,npw= 39 90 - newkpt: read input wf with ikpt,npw= 40 94, make ikpt,npw= 40 94 - newkpt: read input wf with ikpt,npw= 41 42, make ikpt,npw= 41 84 - newkpt: read input wf with ikpt,npw= 42 90, make ikpt,npw= 42 90 - newkpt: read input wf with ikpt,npw= 43 42, make ikpt,npw= 43 84 - newkpt: read input wf with ikpt,npw= 44 90, make ikpt,npw= 44 90 - newkpt: read input wf with ikpt,npw= 45 94, make ikpt,npw= 45 94 - newkpt: read input wf with ikpt,npw= 46 94, make ikpt,npw= 46 94 - newkpt: read input wf with ikpt,npw= 47 90, make ikpt,npw= 47 90 - newkpt: read input wf with ikpt,npw= 48 90, make ikpt,npw= 48 90 - newkpt: read input wf with ikpt,npw= 49 98, make ikpt,npw= 49 98 - newkpt: read input wf with ikpt,npw= 50 95, make ikpt,npw= 50 95 - newkpt : prtvol=0 or 1, do not print more k-points. dfpt_looppert : total number of electrons, from k and k+q fully or partially occupied states are 8.000000E+00 and 8.000000E+00. Initialisation of the first-order wave-functions : ireadwf= 0 P newkpt: treating 10 bands with npw= 97 for ikpt= 1 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 2 by node 0 P newkpt: treating 10 bands with npw= 86 for ikpt= 3 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 4 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 5 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 6 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 7 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 8 by node 0 P newkpt: treating 10 bands with npw= 86 for ikpt= 9 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 10 by node 0 P newkpt: treating 10 bands with npw= 86 for ikpt= 11 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 12 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 13 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 14 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 15 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 16 by node 0 P newkpt: treating 10 bands with npw= 98 for ikpt= 17 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 18 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 19 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 20 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 21 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 22 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 23 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 24 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 25 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 26 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 27 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 28 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 29 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 30 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 31 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 32 by node 0 P newkpt: treating 10 bands with npw= 104 for ikpt= 33 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 34 by node 0 P newkpt: treating 10 bands with npw= 84 for ikpt= 35 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 36 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 37 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 38 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 39 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 40 by node 0 P newkpt: treating 10 bands with npw= 84 for ikpt= 41 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 42 by node 0 P newkpt: treating 10 bands with npw= 84 for ikpt= 43 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 44 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 45 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 46 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 47 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 48 by node 0 P newkpt: treating 10 bands with npw= 98 for ikpt= 49 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 50 by node 0 newkpt: prtvol=0 or 1, do not print more k-points. iter 2DEtotal(Ha) deltaE(Ha) residm vres2 -ETOT 1 -31.643269931059 -3.164E+01 1.496E+00 0.000E+00 scprqt: WARNING - nstep= 1 was not enough SCF cycles to converge; maximum residual= 1.496E+00 exceeds tolwfr= 1.000E-14 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 1.4026E-01; max= 1.4960E+00 0.0000 0.0000 0.0000 1 8.58614E-01 kpt; spin; max resid(k); each band: 5.64E-02 7.29E-02 1.96E-01 4.98E-01 8.59E-01 1.06E-01 3.71E-01 3.94E-01 -1.00E-01-1.00E-01 0.2500 0.0000 0.0000 1 2.32189E-01 kpt; spin; max resid(k); each band: 1.38E-01 7.66E-02 1.78E-01 1.50E-01 2.00E-01 2.04E-01 2.32E-01 9.78E-02 -1.00E-01-1.00E-01 0.5000 0.0000 0.0000 1 1.65613E-01 kpt; spin; max resid(k); each band: 9.74E-02 1.66E-01 8.86E-02 1.24E-01 8.62E-02 1.61E-01 1.60E-01 8.38E-02 -1.00E-01-1.00E-01 -0.2500 0.0000 0.0000 1 2.32189E-01 kpt; spin; max resid(k); each band: 1.38E-01 7.66E-02 1.78E-01 1.50E-01 2.00E-01 2.04E-01 2.32E-01 9.78E-02 -1.00E-01-1.00E-01 0.0000 0.2500 0.0000 1 1.49597E+00 kpt; spin; max resid(k); each band: 1.50E-01 6.76E-02 1.73E-01 1.34E-01 1.28E-01 1.32E-01 5.04E-01 1.50E+00 -1.00E-01-1.00E-01 0.2500 0.2500 0.0000 1 2.81063E-01 kpt; spin; max resid(k); each band: 1.25E-01 1.11E-01 9.98E-02 9.42E-02 1.97E-01 1.45E-01 1.04E-01 2.81E-01 -1.00E-01-1.00E-01 0.5000 0.2500 0.0000 1 2.81063E-01 kpt; spin; max resid(k); each band: 1.25E-01 1.11E-01 9.98E-02 9.42E-02 1.97E-01 1.45E-01 1.04E-01 2.81E-01 -1.00E-01-1.00E-01 -0.2500 0.2500 0.0000 1 1.49597E+00 kpt; spin; max resid(k); each band: 1.50E-01 6.76E-02 1.73E-01 1.34E-01 1.28E-01 1.32E-01 5.04E-01 1.50E+00 -1.00E-01-1.00E-01 0.0000 0.5000 0.0000 1 2.91986E-01 kpt; spin; max resid(k); each band: 1.70E-01 1.10E-01 6.61E-02 1.16E-01 1.23E-01 2.10E-01 2.92E-01 1.14E-01 -1.00E-01-1.00E-01 0.2500 0.5000 0.0000 1 2.75969E-01 kpt; spin; max resid(k); each band: 1.44E-01 7.31E-02 9.35E-02 6.81E-02 2.76E-01 1.59E-01 1.38E-01 2.16E-01 -1.00E-01-1.00E-01 0.5000 0.5000 0.0000 1 2.91986E-01 kpt; spin; max resid(k); each band: 1.70E-01 1.10E-01 6.61E-02 1.16E-01 1.23E-01 2.10E-01 2.92E-01 1.14E-01 -1.00E-01-1.00E-01 -0.2500 0.5000 0.0000 1 2.75969E-01 kpt; spin; max resid(k); each band: 1.44E-01 7.31E-02 9.35E-02 6.81E-02 2.76E-01 1.59E-01 1.38E-01 2.16E-01 -1.00E-01-1.00E-01 0.0000 -0.2500 0.0000 1 1.49597E+00 kpt; spin; max resid(k); each band: 1.50E-01 6.76E-02 1.73E-01 1.34E-01 1.28E-01 1.32E-01 5.04E-01 1.50E+00 -1.00E-01-1.00E-01 0.2500 -0.2500 0.0000 1 1.49597E+00 kpt; spin; max resid(k); each band: 1.50E-01 6.76E-02 1.73E-01 1.34E-01 1.28E-01 1.32E-01 5.04E-01 1.50E+00 -1.00E-01-1.00E-01 0.5000 -0.2500 0.0000 1 2.81063E-01 kpt; spin; max resid(k); each band: 1.25E-01 1.11E-01 9.98E-02 9.42E-02 1.97E-01 1.45E-01 1.04E-01 2.81E-01 -1.00E-01-1.00E-01 -0.2500 -0.2500 0.0000 1 2.81063E-01 kpt; spin; max resid(k); each band: 1.25E-01 1.11E-01 9.98E-02 9.42E-02 1.97E-01 1.45E-01 1.04E-01 2.81E-01 -1.00E-01-1.00E-01 0.0000 0.0000 0.2500 1 4.87324E-01 kpt; spin; max resid(k); each band: 1.81E-01 1.34E-01 1.47E-01 2.92E-01 4.49E-01 4.57E-01 4.76E-01 4.87E-01 -1.00E-01-1.00E-01 0.2500 0.0000 0.2500 1 2.50121E-01 kpt; spin; max resid(k); each band: 1.48E-01 1.28E-01 1.13E-01 1.42E-01 2.24E-01 1.14E-01 2.50E-01 2.25E-01 -1.00E-01-1.00E-01 0.5000 0.0000 0.2500 1 1.56700E-01 kpt; spin; max resid(k); each band: 1.42E-01 1.04E-01 1.34E-01 1.22E-01 7.25E-02 1.16E-01 1.57E-01 1.08E-01 -1.00E-01-1.00E-01 -0.2500 0.0000 0.2500 1 2.50121E-01 kpt; spin; max resid(k); each band: 1.48E-01 1.28E-01 1.13E-01 1.42E-01 2.24E-01 1.14E-01 2.50E-01 2.25E-01 -1.00E-01-1.00E-01 0.0000 0.2500 0.2500 1 6.59787E-01 kpt; spin; max resid(k); each band: 1.54E-01 1.31E-01 1.12E-01 1.82E-01 1.50E-01 1.29E-01 4.97E-01 6.60E-01 -1.00E-01-1.00E-01 0.2500 0.2500 0.2500 1 2.86050E-01 kpt; spin; max resid(k); each band: 1.27E-01 1.23E-01 1.03E-01 1.14E-01 1.46E-01 1.71E-01 1.74E-01 2.86E-01 -1.00E-01-1.00E-01 0.5000 0.2500 0.2500 1 2.86050E-01 kpt; spin; max resid(k); each band: 1.27E-01 1.23E-01 1.03E-01 1.14E-01 1.46E-01 1.71E-01 1.74E-01 2.86E-01 -1.00E-01-1.00E-01 -0.2500 0.2500 0.2500 1 6.59787E-01 kpt; spin; max resid(k); each band: 1.54E-01 1.31E-01 1.12E-01 1.82E-01 1.50E-01 1.29E-01 4.97E-01 6.60E-01 -1.00E-01-1.00E-01 0.0000 0.5000 0.2500 1 5.10731E-01 kpt; spin; max resid(k); each band: 9.74E-02 1.51E-01 1.02E-01 1.47E-01 7.42E-02 1.67E-01 3.75E-01 5.11E-01 -1.00E-01-1.00E-01 0.2500 0.5000 0.2500 1 2.90956E-01 kpt; spin; max resid(k); each band: 1.41E-01 1.15E-01 9.89E-02 9.49E-02 1.66E-01 1.47E-01 2.91E-01 2.47E-01 -1.00E-01-1.00E-01 0.5000 0.5000 0.2500 1 5.10731E-01 kpt; spin; max resid(k); each band: 9.74E-02 1.51E-01 1.02E-01 1.47E-01 7.42E-02 1.67E-01 3.75E-01 5.11E-01 -1.00E-01-1.00E-01 -0.2500 0.5000 0.2500 1 2.90956E-01 kpt; spin; max resid(k); each band: 1.41E-01 1.15E-01 9.89E-02 9.49E-02 1.66E-01 1.47E-01 2.91E-01 2.47E-01 -1.00E-01-1.00E-01 0.0000 -0.2500 0.2500 1 6.59787E-01 kpt; spin; max resid(k); each band: 1.54E-01 1.31E-01 1.12E-01 1.82E-01 1.50E-01 1.29E-01 4.97E-01 6.60E-01 -1.00E-01-1.00E-01 0.2500 -0.2500 0.2500 1 6.59787E-01 kpt; spin; max resid(k); each band: 1.54E-01 1.31E-01 1.12E-01 1.82E-01 1.50E-01 1.29E-01 4.97E-01 6.60E-01 -1.00E-01-1.00E-01 0.5000 -0.2500 0.2500 1 2.86050E-01 kpt; spin; max resid(k); each band: 1.27E-01 1.23E-01 1.03E-01 1.14E-01 1.46E-01 1.71E-01 1.74E-01 2.86E-01 -1.00E-01-1.00E-01 -0.2500 -0.2500 0.2500 1 2.86050E-01 kpt; spin; max resid(k); each band: 1.27E-01 1.23E-01 1.03E-01 1.14E-01 1.46E-01 1.71E-01 1.74E-01 2.86E-01 -1.00E-01-1.00E-01 0.0000 0.0000 0.5000 1 5.78995E-01 kpt; spin; max resid(k); each band: 1.59E-01 1.59E-01 2.10E-01 2.10E-01 5.61E-01 5.79E-01 5.61E-01 5.79E-01 -1.00E-01-1.00E-01 0.2500 0.0000 0.5000 1 2.58239E-01 kpt; spin; max resid(k); each band: 1.41E-01 1.41E-01 1.50E-01 1.50E-01 9.72E-02 9.72E-02 2.58E-01 2.58E-01 -1.00E-01-1.00E-01 0.5000 0.0000 0.5000 1 1.91039E-01 kpt; spin; max resid(k); each band: 1.91E-01 1.91E-01 9.89E-02 9.89E-02 8.24E-02 8.24E-02 1.45E-01 1.45E-01 -1.00E-01-1.00E-01 -0.2500 0.0000 0.5000 1 2.58239E-01 kpt; spin; max resid(k); each band: 1.41E-01 1.41E-01 1.50E-01 1.50E-01 9.72E-02 9.72E-02 2.58E-01 2.58E-01 -1.00E-01-1.00E-01 0.0000 0.2500 0.5000 1 4.47816E-01 kpt; spin; max resid(k); each band: 1.44E-01 1.44E-01 1.17E-01 1.17E-01 1.66E-01 1.66E-01 4.48E-01 4.48E-01 -1.00E-01-1.00E-01 0.2500 0.2500 0.5000 1 1.87118E-01 kpt; spin; max resid(k); each band: 1.39E-01 1.39E-01 1.12E-01 1.12E-01 1.61E-01 1.61E-01 1.87E-01 1.87E-01 -1.00E-01-1.00E-01 0.5000 0.2500 0.5000 1 1.87118E-01 kpt; spin; max resid(k); each band: 1.39E-01 1.39E-01 1.12E-01 1.12E-01 1.61E-01 1.61E-01 1.87E-01 1.87E-01 -1.00E-01-1.00E-01 -0.2500 0.2500 0.5000 1 4.47816E-01 kpt; spin; max resid(k); each band: 1.44E-01 1.44E-01 1.17E-01 1.17E-01 1.66E-01 1.66E-01 4.48E-01 4.48E-01 -1.00E-01-1.00E-01 0.0000 0.5000 0.5000 1 7.27998E-01 kpt; spin; max resid(k); each band: 1.04E-01 1.04E-01 1.60E-01 1.60E-01 8.42E-02 8.42E-02 7.28E-01 7.28E-01 -1.00E-01-1.00E-01 0.2500 0.5000 0.5000 1 3.40521E-01 kpt; spin; max resid(k); each band: 1.33E-01 1.33E-01 1.40E-01 1.40E-01 1.24E-01 1.24E-01 3.41E-01 3.41E-01 -1.00E-01-1.00E-01 0.5000 0.5000 0.5000 1 7.27998E-01 kpt; spin; max resid(k); each band: 1.04E-01 1.04E-01 1.60E-01 1.60E-01 8.42E-02 8.42E-02 7.28E-01 7.28E-01 -1.00E-01-1.00E-01 -0.2500 0.5000 0.5000 1 3.40521E-01 kpt; spin; max resid(k); each band: 1.33E-01 1.33E-01 1.40E-01 1.40E-01 1.24E-01 1.24E-01 3.41E-01 3.41E-01 -1.00E-01-1.00E-01 0.0000 -0.2500 0.5000 1 4.47816E-01 kpt; spin; max resid(k); each band: 1.44E-01 1.44E-01 1.17E-01 1.17E-01 1.66E-01 1.66E-01 4.48E-01 4.48E-01 -1.00E-01-1.00E-01 0.2500 -0.2500 0.5000 1 4.47816E-01 kpt; spin; max resid(k); each band: 1.44E-01 1.44E-01 1.17E-01 1.17E-01 1.66E-01 1.66E-01 4.48E-01 4.48E-01 -1.00E-01-1.00E-01 0.5000 -0.2500 0.5000 1 1.87118E-01 kpt; spin; max resid(k); each band: 1.39E-01 1.39E-01 1.12E-01 1.12E-01 1.61E-01 1.61E-01 1.87E-01 1.87E-01 -1.00E-01-1.00E-01 -0.2500 -0.2500 0.5000 1 1.87118E-01 kpt; spin; max resid(k); each band: 1.39E-01 1.39E-01 1.12E-01 1.12E-01 1.61E-01 1.61E-01 1.87E-01 1.87E-01 -1.00E-01-1.00E-01 0.0000 0.0000 -0.2500 1 4.87324E-01 kpt; spin; max resid(k); each band: 1.81E-01 1.34E-01 1.47E-01 2.92E-01 4.49E-01 4.57E-01 4.76E-01 4.87E-01 -1.00E-01-1.00E-01 0.2500 0.0000 -0.2500 1 2.50121E-01 kpt; spin; max resid(k); each band: 1.48E-01 1.28E-01 1.13E-01 1.42E-01 2.24E-01 1.14E-01 2.50E-01 2.25E-01 -1.00E-01-1.00E-01 outwf : prtvol=0 or 1, do not print more k-points. dfpt_looppert : ek2= 2.7085768891E+01 f-sum rule ratio= 2.4266996258E+00 prteigrs : about to open file t90_1WF1_EIG Expectation of eigenvalue derivatives (hartree) for nkpt= 64 k points: (in case of degenerate eigenvalues, averaged derivative) kpt# 1, nband= 10, wtk= 0.01563, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 kpt# 2, nband= 10, wtk= 0.01563, kpt= 0.2500 0.0000 0.0000 (reduced coord) 0.45700 0.33344 0.35272 -1.01612 -0.65646 -1.08434 -0.21728 -0.40752 -0.33942 0.36179 kpt# 3, nband= 10, wtk= 0.01563, kpt= 0.5000 0.0000 0.0000 (reduced coord) 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 4, nband= 10, wtk= 0.01563, kpt= -0.2500 0.0000 0.0000 (reduced coord) -0.45700 -0.33344 -0.35272 1.01612 0.65646 1.08434 0.21728 0.40752 0.33942 -0.36179 kpt# 5, nband= 10, wtk= 0.01563, kpt= 0.0000 0.2500 0.0000 (reduced coord) 0.22850 0.16672 0.17636 -0.50806 -0.32823 -0.54217 -0.10864 -0.20376 -0.16971 0.18090 kpt# 6, nband= 10, wtk= 0.01563, kpt= 0.2500 0.2500 0.0000 (reduced coord) 0.62472 -0.26714 -0.53855 0.51536 0.21474 -0.49721 -0.58258 -0.36669 -0.49199 0.52816 kpt# 7, nband= 10, wtk= 0.01563, kpt= 0.5000 0.2500 0.0000 (reduced coord) -0.62472 0.26714 0.53855 -0.51536 -0.21474 0.49721 0.58258 0.36669 0.49199 -0.52816 kpt# 8, nband= 10, wtk= 0.01563, kpt= -0.2500 0.2500 0.0000 (reduced coord) -0.22850 -0.16672 -0.17636 0.50806 0.32823 0.54217 0.10864 0.20376 0.16971 -0.18090 kpt# 9, nband= 10, wtk= 0.01563, kpt= 0.0000 0.5000 0.0000 (reduced coord) 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 10, nband= 10, wtk= 0.01563, kpt= 0.2500 0.5000 0.0000 (reduced coord) 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 kpt# 11, nband= 10, wtk= 0.01563, kpt= 0.5000 0.5000 0.0000 (reduced coord) -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 kpt# 12, nband= 10, wtk= 0.01563, kpt= -0.2500 0.5000 0.0000 (reduced coord) -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 kpt# 13, nband= 10, wtk= 0.01563, kpt= 0.0000 -0.2500 0.0000 (reduced coord) -0.22850 -0.16672 -0.17636 0.50806 0.32823 0.54217 0.10864 0.20376 0.16971 -0.18090 kpt# 14, nband= 10, wtk= 0.01563, kpt= 0.2500 -0.2500 0.0000 (reduced coord) 0.22850 0.16672 0.17636 -0.50806 -0.32823 -0.54217 -0.10864 -0.20376 -0.16971 0.18090 kpt# 15, nband= 10, wtk= 0.01563, kpt= 0.5000 -0.2500 0.0000 (reduced coord) 0.62472 -0.26714 -0.53855 0.51536 0.21474 -0.49721 -0.58258 -0.36669 -0.49199 0.52816 kpt# 16, nband= 10, wtk= 0.01563, kpt= -0.2500 -0.2500 0.0000 (reduced coord) -0.62472 0.26714 0.53855 -0.51536 -0.21474 0.49721 0.58258 0.36669 0.49199 -0.52816 kpt# 17, nband= 10, wtk= 0.01563, kpt= 0.0000 0.0000 0.2500 (reduced coord) -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 kpt# 18, nband= 10, wtk= 0.01563, kpt= 0.2500 0.0000 0.2500 (reduced coord) 0.45052 0.40186 0.04205 -0.78862 -0.94318 -0.41619 -0.21565 -0.27768 -0.20397 -0.35629 kpt# 19, nband= 10, wtk= 0.01563, kpt= 0.5000 0.0000 0.2500 (reduced coord) -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 kpt# 20, nband= 10, wtk= 0.01563, kpt= -0.2500 0.0000 0.2500 (reduced coord) -0.45052 -0.40186 -0.04205 0.78862 0.94318 0.41619 0.21565 0.27768 0.20397 0.35629 kpt# 21, nband= 10, wtk= 0.01563, kpt= 0.0000 0.2500 0.2500 (reduced coord) 0.22526 0.20093 0.02103 -0.39431 -0.47159 -0.20810 -0.10783 -0.13884 -0.10199 -0.17814 kpt# 22, nband= 10, wtk= 0.01563, kpt= 0.2500 0.2500 0.2500 (reduced coord) 0.61642 0.48315 -0.53438 -0.38053 -0.39979 -0.51619 0.23292 -0.38083 -0.39924 0.49119 kpt# 23, nband= 10, wtk= 0.01563, kpt= 0.5000 0.2500 0.2500 (reduced coord) -0.61642 -0.48315 0.53438 0.38053 0.39979 0.51619 -0.23292 0.38083 0.39924 -0.49119 kpt# 24, nband= 10, wtk= 0.01563, kpt= -0.2500 0.2500 0.2500 (reduced coord) -0.22526 -0.20093 -0.02103 0.39431 0.47159 0.20810 0.10783 0.13884 0.10199 0.17814 kpt# 25, nband= 10, wtk= 0.01563, kpt= 0.0000 0.5000 0.2500 (reduced coord) -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 kpt# 26, nband= 10, wtk= 0.01563, kpt= 0.2500 0.5000 0.2500 (reduced coord) 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 kpt# 27, nband= 10, wtk= 0.01563, kpt= 0.5000 0.5000 0.2500 (reduced coord) -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 kpt# 28, nband= 10, wtk= 0.01563, kpt= -0.2500 0.5000 0.2500 (reduced coord) -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 kpt# 29, nband= 10, wtk= 0.01563, kpt= 0.0000 -0.2500 0.2500 (reduced coord) -0.22526 -0.20093 -0.02103 0.39431 0.47159 0.20810 0.10783 0.13884 0.10199 0.17814 kpt# 30, nband= 10, wtk= 0.01563, kpt= 0.2500 -0.2500 0.2500 (reduced coord) 0.22526 0.20093 0.02103 -0.39431 -0.47159 -0.20810 -0.10783 -0.13884 -0.10199 -0.17814 kpt# 31, nband= 10, wtk= 0.01563, kpt= 0.5000 -0.2500 0.2500 (reduced coord) 0.61642 0.48315 -0.53438 -0.38053 -0.39979 -0.51619 0.23292 -0.38083 -0.39924 0.49119 kpt# 32, nband= 10, wtk= 0.01563, kpt= -0.2500 -0.2500 0.2500 (reduced coord) -0.61642 -0.48315 0.53438 0.38053 0.39979 0.51619 -0.23292 0.38083 0.39924 -0.49119 kpt# 33, nband= 10, wtk= 0.01563, kpt= 0.0000 0.0000 0.5000 (reduced coord) 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 34, nband= 10, wtk= 0.01563, kpt= 0.2500 0.0000 0.5000 (reduced coord) 0.43280 0.43280 -0.86216 -0.86216 0.03065 0.03065 -0.22456 -0.22456 -0.41698 -0.41698 kpt# 35, nband= 10, wtk= 0.01563, kpt= 0.5000 0.0000 0.5000 (reduced coord) -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 36, nband= 10, wtk= 0.01563, kpt= -0.2500 0.0000 0.5000 (reduced coord) -0.43280 -0.43280 0.86216 0.86216 -0.03065 -0.03065 0.22456 0.22456 0.41698 0.41698 kpt# 37, nband= 10, wtk= 0.01563, kpt= 0.0000 0.2500 0.5000 (reduced coord) 0.21640 0.21640 -0.43108 -0.43108 0.01532 0.01532 -0.11228 -0.11228 -0.20849 -0.20849 kpt# 38, nband= 10, wtk= 0.01563, kpt= 0.2500 0.2500 0.5000 (reduced coord) 0.58774 0.58774 -0.51051 -0.51051 -0.51925 -0.51925 0.44130 0.44130 -0.27587 -0.27587 kpt# 39, nband= 10, wtk= 0.01563, kpt= 0.5000 0.2500 0.5000 (reduced coord) -0.58774 -0.58774 0.51051 0.51051 0.51925 0.51925 -0.44130 -0.44130 0.27587 0.27587 kpt# 40, nband= 10, wtk= 0.01563, kpt= -0.2500 0.2500 0.5000 (reduced coord) -0.21640 -0.21640 0.43108 0.43108 -0.01532 -0.01532 0.11228 0.11228 0.20849 0.20849 kpt# 41, nband= 10, wtk= 0.01563, kpt= 0.0000 0.5000 0.5000 (reduced coord) 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 kpt# 42, nband= 10, wtk= 0.01563, kpt= 0.2500 0.5000 0.5000 (reduced coord) 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 43, nband= 10, wtk= 0.01563, kpt= 0.5000 0.5000 0.5000 (reduced coord) -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 kpt# 44, nband= 10, wtk= 0.01563, kpt= -0.2500 0.5000 0.5000 (reduced coord) -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 kpt# 45, nband= 10, wtk= 0.01563, kpt= 0.0000 -0.2500 0.5000 (reduced coord) -0.21640 -0.21640 0.43108 0.43108 -0.01532 -0.01532 0.11228 0.11228 0.20849 0.20849 kpt# 46, nband= 10, wtk= 0.01563, kpt= 0.2500 -0.2500 0.5000 (reduced coord) 0.21640 0.21640 -0.43108 -0.43108 0.01532 0.01532 -0.11228 -0.11228 -0.20849 -0.20849 kpt# 47, nband= 10, wtk= 0.01563, kpt= 0.5000 -0.2500 0.5000 (reduced coord) 0.58774 0.58774 -0.51051 -0.51051 -0.51925 -0.51925 0.44130 0.44130 -0.27587 -0.27587 kpt# 48, nband= 10, wtk= 0.01563, kpt= -0.2500 -0.2500 0.5000 (reduced coord) -0.58774 -0.58774 0.51051 0.51051 0.51925 0.51925 -0.44130 -0.44130 0.27587 0.27587 kpt# 49, nband= 10, wtk= 0.01563, kpt= 0.0000 0.0000 -0.2500 (reduced coord) 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 kpt# 50, nband= 10, wtk= 0.01563, kpt= 0.2500 0.0000 -0.2500 (reduced coord) 0.45052 0.40186 0.04205 -0.78862 -0.94318 -0.41619 -0.21565 -0.27768 -0.20397 -0.35629 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= 1.46671634E+00 eigvalue= 1.45231575E-01 local= -2.05180762E-01 4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs kin1= -6.57290252E+01 Hartree= 0.00000000E+00 xc= 0.00000000E+00 7,8,9: eventually, occupation + non-local contributions edocc= 3.03954829E+01 enl0= -1.58980091E-01 enl1= 2.44248537E+00 1-9 gives the relaxation energy (to be shifted if some occ is /=2.0) erelax= -3.16432699E+01 No Ewald or frozen-wf contrib.: the relaxation energy is the total one 2DEtotal= -0.3164326993E+02 Ha. Also 2DEtotal= -0.861057164680E+03 eV ( non-var. 2DEtotal : -3.1643269931E+01 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. -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t90o_DS7_WFK - newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86 - newkpt: read input wf with ikpt,npw= 4 88, make ikpt,npw= 4 88 - newkpt: read input wf with ikpt,npw= 5 88, make ikpt,npw= 5 88 - newkpt: read input wf with ikpt,npw= 6 89, make ikpt,npw= 6 89 - newkpt: read input wf with ikpt,npw= 7 89, make ikpt,npw= 7 89 - newkpt: read input wf with ikpt,npw= 8 88, make ikpt,npw= 8 88 - newkpt: read input wf with ikpt,npw= 9 43, make ikpt,npw= 9 86 - newkpt: read input wf with ikpt,npw= 10 89, make ikpt,npw= 10 89 - newkpt: read input wf with ikpt,npw= 11 43, make ikpt,npw= 11 86 - newkpt: read input wf with ikpt,npw= 12 89, make ikpt,npw= 12 89 - newkpt: read input wf with ikpt,npw= 13 88, make ikpt,npw= 13 88 - newkpt: read input wf with ikpt,npw= 14 88, make ikpt,npw= 14 88 - newkpt: read input wf with ikpt,npw= 15 89, make ikpt,npw= 15 89 - newkpt: read input wf with ikpt,npw= 16 89, make ikpt,npw= 16 89 - newkpt: read input wf with ikpt,npw= 17 98, make ikpt,npw= 17 98 - newkpt: read input wf with ikpt,npw= 18 95, make ikpt,npw= 18 95 - newkpt: read input wf with ikpt,npw= 19 82, make ikpt,npw= 19 82 - newkpt: read input wf with ikpt,npw= 20 95, make ikpt,npw= 20 95 - newkpt: read input wf with ikpt,npw= 21 95, make ikpt,npw= 21 95 - newkpt: read input wf with ikpt,npw= 22 91, make ikpt,npw= 22 91 - newkpt: read input wf with ikpt,npw= 23 91, make ikpt,npw= 23 91 - newkpt: read input wf with ikpt,npw= 24 95, make ikpt,npw= 24 95 - newkpt: read input wf with ikpt,npw= 25 82, make ikpt,npw= 25 82 - newkpt: read input wf with ikpt,npw= 26 91, make ikpt,npw= 26 91 - newkpt: read input wf with ikpt,npw= 27 82, make ikpt,npw= 27 82 - newkpt: read input wf with ikpt,npw= 28 91, make ikpt,npw= 28 91 - newkpt: read input wf with ikpt,npw= 29 95, make ikpt,npw= 29 95 - newkpt: read input wf with ikpt,npw= 30 95, make ikpt,npw= 30 95 - newkpt: read input wf with ikpt,npw= 31 91, make ikpt,npw= 31 91 - newkpt: read input wf with ikpt,npw= 32 91, make ikpt,npw= 32 91 - newkpt: read input wf with ikpt,npw= 33 52, make ikpt,npw= 33 104 - newkpt: read input wf with ikpt,npw= 34 94, make ikpt,npw= 34 94 - newkpt: read input wf with ikpt,npw= 35 42, make ikpt,npw= 35 84 - newkpt: read input wf with ikpt,npw= 36 94, make ikpt,npw= 36 94 - newkpt: read input wf with ikpt,npw= 37 94, make ikpt,npw= 37 94 - newkpt: read input wf with ikpt,npw= 38 90, make ikpt,npw= 38 90 - newkpt: read input wf with ikpt,npw= 39 90, make ikpt,npw= 39 90 - newkpt: read input wf with ikpt,npw= 40 94, make ikpt,npw= 40 94 - newkpt: read input wf with ikpt,npw= 41 42, make ikpt,npw= 41 84 - newkpt: read input wf with ikpt,npw= 42 90, make ikpt,npw= 42 90 - newkpt: read input wf with ikpt,npw= 43 42, make ikpt,npw= 43 84 - newkpt: read input wf with ikpt,npw= 44 90, make ikpt,npw= 44 90 - newkpt: read input wf with ikpt,npw= 45 94, make ikpt,npw= 45 94 - newkpt: read input wf with ikpt,npw= 46 94, make ikpt,npw= 46 94 - newkpt: read input wf with ikpt,npw= 47 90, make ikpt,npw= 47 90 - newkpt: read input wf with ikpt,npw= 48 90, make ikpt,npw= 48 90 - newkpt: read input wf with ikpt,npw= 49 98, make ikpt,npw= 49 98 - newkpt: read input wf with ikpt,npw= 50 95, make ikpt,npw= 50 95 - newkpt : prtvol=0 or 1, do not print more k-points. -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t90o_DS7_WFK - newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86 - newkpt: read input wf with ikpt,npw= 4 88, make ikpt,npw= 4 88 - newkpt: read input wf with ikpt,npw= 5 88, make ikpt,npw= 5 88 - newkpt: read input wf with ikpt,npw= 6 89, make ikpt,npw= 6 89 - newkpt: read input wf with ikpt,npw= 7 89, make ikpt,npw= 7 89 - newkpt: read input wf with ikpt,npw= 8 88, make ikpt,npw= 8 88 - newkpt: read input wf with ikpt,npw= 9 43, make ikpt,npw= 9 86 - newkpt: read input wf with ikpt,npw= 10 89, make ikpt,npw= 10 89 - newkpt: read input wf with ikpt,npw= 11 43, make ikpt,npw= 11 86 - newkpt: read input wf with ikpt,npw= 12 89, make ikpt,npw= 12 89 - newkpt: read input wf with ikpt,npw= 13 88, make ikpt,npw= 13 88 - newkpt: read input wf with ikpt,npw= 14 88, make ikpt,npw= 14 88 - newkpt: read input wf with ikpt,npw= 15 89, make ikpt,npw= 15 89 - newkpt: read input wf with ikpt,npw= 16 89, make ikpt,npw= 16 89 - newkpt: read input wf with ikpt,npw= 17 98, make ikpt,npw= 17 98 - newkpt: read input wf with ikpt,npw= 18 95, make ikpt,npw= 18 95 - newkpt: read input wf with ikpt,npw= 19 82, make ikpt,npw= 19 82 - newkpt: read input wf with ikpt,npw= 20 95, make ikpt,npw= 20 95 - newkpt: read input wf with ikpt,npw= 21 95, make ikpt,npw= 21 95 - newkpt: read input wf with ikpt,npw= 22 91, make ikpt,npw= 22 91 - newkpt: read input wf with ikpt,npw= 23 91, make ikpt,npw= 23 91 - newkpt: read input wf with ikpt,npw= 24 95, make ikpt,npw= 24 95 - newkpt: read input wf with ikpt,npw= 25 82, make ikpt,npw= 25 82 - newkpt: read input wf with ikpt,npw= 26 91, make ikpt,npw= 26 91 - newkpt: read input wf with ikpt,npw= 27 82, make ikpt,npw= 27 82 - newkpt: read input wf with ikpt,npw= 28 91, make ikpt,npw= 28 91 - newkpt: read input wf with ikpt,npw= 29 95, make ikpt,npw= 29 95 - newkpt: read input wf with ikpt,npw= 30 95, make ikpt,npw= 30 95 - newkpt: read input wf with ikpt,npw= 31 91, make ikpt,npw= 31 91 - newkpt: read input wf with ikpt,npw= 32 91, make ikpt,npw= 32 91 - newkpt: read input wf with ikpt,npw= 33 52, make ikpt,npw= 33 104 - newkpt: read input wf with ikpt,npw= 34 94, make ikpt,npw= 34 94 - newkpt: read input wf with ikpt,npw= 35 42, make ikpt,npw= 35 84 - newkpt: read input wf with ikpt,npw= 36 94, make ikpt,npw= 36 94 - newkpt: read input wf with ikpt,npw= 37 94, make ikpt,npw= 37 94 - newkpt: read input wf with ikpt,npw= 38 90, make ikpt,npw= 38 90 - newkpt: read input wf with ikpt,npw= 39 90, make ikpt,npw= 39 90 - newkpt: read input wf with ikpt,npw= 40 94, make ikpt,npw= 40 94 - newkpt: read input wf with ikpt,npw= 41 42, make ikpt,npw= 41 84 - newkpt: read input wf with ikpt,npw= 42 90, make ikpt,npw= 42 90 - newkpt: read input wf with ikpt,npw= 43 42, make ikpt,npw= 43 84 - newkpt: read input wf with ikpt,npw= 44 90, make ikpt,npw= 44 90 - newkpt: read input wf with ikpt,npw= 45 94, make ikpt,npw= 45 94 - newkpt: read input wf with ikpt,npw= 46 94, make ikpt,npw= 46 94 - newkpt: read input wf with ikpt,npw= 47 90, make ikpt,npw= 47 90 - newkpt: read input wf with ikpt,npw= 48 90, make ikpt,npw= 48 90 - newkpt: read input wf with ikpt,npw= 49 98, make ikpt,npw= 49 98 - newkpt: read input wf with ikpt,npw= 50 95, make ikpt,npw= 50 95 - newkpt : prtvol=0 or 1, do not print more k-points. dfpt_looppert : total number of electrons, from k and k+q fully or partially occupied states are 8.000000E+00 and 8.000000E+00. Initialisation of the first-order wave-functions : ireadwf= 0 P newkpt: treating 10 bands with npw= 97 for ikpt= 1 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 2 by node 0 P newkpt: treating 10 bands with npw= 86 for ikpt= 3 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 4 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 5 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 6 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 7 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 8 by node 0 P newkpt: treating 10 bands with npw= 86 for ikpt= 9 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 10 by node 0 P newkpt: treating 10 bands with npw= 86 for ikpt= 11 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 12 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 13 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 14 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 15 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 16 by node 0 P newkpt: treating 10 bands with npw= 98 for ikpt= 17 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 18 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 19 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 20 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 21 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 22 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 23 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 24 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 25 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 26 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 27 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 28 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 29 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 30 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 31 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 32 by node 0 P newkpt: treating 10 bands with npw= 104 for ikpt= 33 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 34 by node 0 P newkpt: treating 10 bands with npw= 84 for ikpt= 35 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 36 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 37 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 38 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 39 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 40 by node 0 P newkpt: treating 10 bands with npw= 84 for ikpt= 41 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 42 by node 0 P newkpt: treating 10 bands with npw= 84 for ikpt= 43 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 44 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 45 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 46 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 47 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 48 by node 0 P newkpt: treating 10 bands with npw= 98 for ikpt= 49 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 50 by node 0 newkpt: prtvol=0 or 1, do not print more k-points. iter 2DEtotal(Ha) deltaE(Ha) residm vres2 -ETOT 1 -31.643269941003 -3.164E+01 1.496E+00 0.000E+00 scprqt: WARNING - nstep= 1 was not enough SCF cycles to converge; maximum residual= 1.496E+00 exceeds tolwfr= 1.000E-14 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 1.4026E-01; max= 1.4960E+00 0.0000 0.0000 0.0000 1 1.03895E+00 kpt; spin; max resid(k); each band: 5.64E-02 7.29E-02 1.96E-01 1.04E+00 3.17E-01 1.06E-01 4.06E-01 3.59E-01 -1.00E-01-1.00E-01 0.2500 0.0000 0.0000 1 1.49597E+00 kpt; spin; max resid(k); each band: 1.50E-01 6.76E-02 1.73E-01 1.34E-01 1.28E-01 1.32E-01 5.04E-01 1.50E+00 -1.00E-01-1.00E-01 0.5000 0.0000 0.0000 1 2.91986E-01 kpt; spin; max resid(k); each band: 1.70E-01 1.10E-01 6.61E-02 1.16E-01 1.23E-01 2.10E-01 2.92E-01 1.14E-01 -1.00E-01-1.00E-01 -0.2500 0.0000 0.0000 1 1.49597E+00 kpt; spin; max resid(k); each band: 1.50E-01 6.76E-02 1.73E-01 1.34E-01 1.28E-01 1.32E-01 5.04E-01 1.50E+00 -1.00E-01-1.00E-01 0.0000 0.2500 0.0000 1 2.32189E-01 kpt; spin; max resid(k); each band: 1.38E-01 7.66E-02 1.78E-01 1.50E-01 2.00E-01 2.04E-01 2.32E-01 9.78E-02 -1.00E-01-1.00E-01 0.2500 0.2500 0.0000 1 2.81063E-01 kpt; spin; max resid(k); each band: 1.25E-01 1.11E-01 9.98E-02 9.42E-02 1.97E-01 1.45E-01 1.04E-01 2.81E-01 -1.00E-01-1.00E-01 0.5000 0.2500 0.0000 1 2.75969E-01 kpt; spin; max resid(k); each band: 1.44E-01 7.31E-02 9.35E-02 6.81E-02 2.76E-01 1.59E-01 1.38E-01 2.16E-01 -1.00E-01-1.00E-01 -0.2500 0.2500 0.0000 1 1.49597E+00 kpt; spin; max resid(k); each band: 1.50E-01 6.76E-02 1.73E-01 1.34E-01 1.28E-01 1.32E-01 5.04E-01 1.50E+00 -1.00E-01-1.00E-01 0.0000 0.5000 0.0000 1 1.65613E-01 kpt; spin; max resid(k); each band: 9.74E-02 1.66E-01 8.86E-02 1.24E-01 8.62E-02 1.61E-01 1.60E-01 8.38E-02 -1.00E-01-1.00E-01 0.2500 0.5000 0.0000 1 2.81063E-01 kpt; spin; max resid(k); each band: 1.25E-01 1.11E-01 9.98E-02 9.42E-02 1.97E-01 1.45E-01 1.04E-01 2.81E-01 -1.00E-01-1.00E-01 0.5000 0.5000 0.0000 1 2.91986E-01 kpt; spin; max resid(k); each band: 1.70E-01 1.10E-01 6.61E-02 1.16E-01 1.23E-01 2.10E-01 2.92E-01 1.14E-01 -1.00E-01-1.00E-01 -0.2500 0.5000 0.0000 1 2.81063E-01 kpt; spin; max resid(k); each band: 1.25E-01 1.11E-01 9.98E-02 9.42E-02 1.97E-01 1.45E-01 1.04E-01 2.81E-01 -1.00E-01-1.00E-01 0.0000 -0.2500 0.0000 1 2.32189E-01 kpt; spin; max resid(k); each band: 1.38E-01 7.66E-02 1.78E-01 1.50E-01 2.00E-01 2.04E-01 2.32E-01 9.78E-02 -1.00E-01-1.00E-01 0.2500 -0.2500 0.0000 1 1.49597E+00 kpt; spin; max resid(k); each band: 1.50E-01 6.76E-02 1.73E-01 1.34E-01 1.28E-01 1.32E-01 5.04E-01 1.50E+00 -1.00E-01-1.00E-01 0.5000 -0.2500 0.0000 1 2.75969E-01 kpt; spin; max resid(k); each band: 1.44E-01 7.31E-02 9.35E-02 6.81E-02 2.76E-01 1.59E-01 1.38E-01 2.16E-01 -1.00E-01-1.00E-01 -0.2500 -0.2500 0.0000 1 2.81063E-01 kpt; spin; max resid(k); each band: 1.25E-01 1.11E-01 9.98E-02 9.42E-02 1.97E-01 1.45E-01 1.04E-01 2.81E-01 -1.00E-01-1.00E-01 0.0000 0.0000 0.2500 1 4.92854E-01 kpt; spin; max resid(k); each band: 1.81E-01 1.34E-01 1.47E-01 2.92E-01 4.60E-01 4.46E-01 4.93E-01 4.71E-01 -1.00E-01-1.00E-01 0.2500 0.0000 0.2500 1 6.59787E-01 kpt; spin; max resid(k); each band: 1.54E-01 1.31E-01 1.12E-01 1.82E-01 1.50E-01 1.29E-01 4.97E-01 6.60E-01 -1.00E-01-1.00E-01 0.5000 0.0000 0.2500 1 5.10731E-01 kpt; spin; max resid(k); each band: 9.74E-02 1.51E-01 1.02E-01 1.47E-01 7.42E-02 1.67E-01 3.75E-01 5.11E-01 -1.00E-01-1.00E-01 -0.2500 0.0000 0.2500 1 6.59787E-01 kpt; spin; max resid(k); each band: 1.54E-01 1.31E-01 1.12E-01 1.82E-01 1.50E-01 1.29E-01 4.97E-01 6.60E-01 -1.00E-01-1.00E-01 0.0000 0.2500 0.2500 1 2.50121E-01 kpt; spin; max resid(k); each band: 1.48E-01 1.28E-01 1.13E-01 1.42E-01 2.24E-01 1.14E-01 2.50E-01 2.25E-01 -1.00E-01-1.00E-01 0.2500 0.2500 0.2500 1 2.86050E-01 kpt; spin; max resid(k); each band: 1.27E-01 1.23E-01 1.03E-01 1.14E-01 1.46E-01 1.71E-01 1.74E-01 2.86E-01 -1.00E-01-1.00E-01 0.5000 0.2500 0.2500 1 2.90956E-01 kpt; spin; max resid(k); each band: 1.41E-01 1.15E-01 9.89E-02 9.49E-02 1.66E-01 1.47E-01 2.91E-01 2.47E-01 -1.00E-01-1.00E-01 -0.2500 0.2500 0.2500 1 6.59787E-01 kpt; spin; max resid(k); each band: 1.54E-01 1.31E-01 1.12E-01 1.82E-01 1.50E-01 1.29E-01 4.97E-01 6.60E-01 -1.00E-01-1.00E-01 0.0000 0.5000 0.2500 1 1.56700E-01 kpt; spin; max resid(k); each band: 1.42E-01 1.04E-01 1.34E-01 1.22E-01 7.25E-02 1.16E-01 1.57E-01 1.08E-01 -1.00E-01-1.00E-01 0.2500 0.5000 0.2500 1 2.86050E-01 kpt; spin; max resid(k); each band: 1.27E-01 1.23E-01 1.03E-01 1.14E-01 1.46E-01 1.71E-01 1.74E-01 2.86E-01 -1.00E-01-1.00E-01 0.5000 0.5000 0.2500 1 5.10731E-01 kpt; spin; max resid(k); each band: 9.74E-02 1.51E-01 1.02E-01 1.47E-01 7.42E-02 1.67E-01 3.75E-01 5.11E-01 -1.00E-01-1.00E-01 -0.2500 0.5000 0.2500 1 2.86050E-01 kpt; spin; max resid(k); each band: 1.27E-01 1.23E-01 1.03E-01 1.14E-01 1.46E-01 1.71E-01 1.74E-01 2.86E-01 -1.00E-01-1.00E-01 0.0000 -0.2500 0.2500 1 2.50121E-01 kpt; spin; max resid(k); each band: 1.48E-01 1.28E-01 1.13E-01 1.42E-01 2.24E-01 1.14E-01 2.50E-01 2.25E-01 -1.00E-01-1.00E-01 0.2500 -0.2500 0.2500 1 6.59787E-01 kpt; spin; max resid(k); each band: 1.54E-01 1.31E-01 1.12E-01 1.82E-01 1.50E-01 1.29E-01 4.97E-01 6.60E-01 -1.00E-01-1.00E-01 0.5000 -0.2500 0.2500 1 2.90956E-01 kpt; spin; max resid(k); each band: 1.41E-01 1.15E-01 9.89E-02 9.49E-02 1.66E-01 1.47E-01 2.91E-01 2.47E-01 -1.00E-01-1.00E-01 -0.2500 -0.2500 0.2500 1 2.86050E-01 kpt; spin; max resid(k); each band: 1.27E-01 1.23E-01 1.03E-01 1.14E-01 1.46E-01 1.71E-01 1.74E-01 2.86E-01 -1.00E-01-1.00E-01 0.0000 0.0000 0.5000 1 5.88244E-01 kpt; spin; max resid(k); each band: 1.59E-01 1.59E-01 2.10E-01 2.10E-01 5.88E-01 5.51E-01 5.88E-01 5.51E-01 -1.00E-01-1.00E-01 0.2500 0.0000 0.5000 1 4.47816E-01 kpt; spin; max resid(k); each band: 1.44E-01 1.44E-01 1.17E-01 1.17E-01 1.66E-01 1.66E-01 4.48E-01 4.48E-01 -1.00E-01-1.00E-01 0.5000 0.0000 0.5000 1 7.27998E-01 kpt; spin; max resid(k); each band: 1.04E-01 1.04E-01 1.60E-01 1.60E-01 8.42E-02 8.42E-02 7.28E-01 7.28E-01 -1.00E-01-1.00E-01 -0.2500 0.0000 0.5000 1 4.47816E-01 kpt; spin; max resid(k); each band: 1.44E-01 1.44E-01 1.17E-01 1.17E-01 1.66E-01 1.66E-01 4.48E-01 4.48E-01 -1.00E-01-1.00E-01 0.0000 0.2500 0.5000 1 2.58239E-01 kpt; spin; max resid(k); each band: 1.41E-01 1.41E-01 1.50E-01 1.50E-01 9.72E-02 9.72E-02 2.58E-01 2.58E-01 -1.00E-01-1.00E-01 0.2500 0.2500 0.5000 1 1.87118E-01 kpt; spin; max resid(k); each band: 1.39E-01 1.39E-01 1.12E-01 1.12E-01 1.61E-01 1.61E-01 1.87E-01 1.87E-01 -1.00E-01-1.00E-01 0.5000 0.2500 0.5000 1 3.40521E-01 kpt; spin; max resid(k); each band: 1.33E-01 1.33E-01 1.40E-01 1.40E-01 1.24E-01 1.24E-01 3.41E-01 3.41E-01 -1.00E-01-1.00E-01 -0.2500 0.2500 0.5000 1 4.47816E-01 kpt; spin; max resid(k); each band: 1.44E-01 1.44E-01 1.17E-01 1.17E-01 1.66E-01 1.66E-01 4.48E-01 4.48E-01 -1.00E-01-1.00E-01 0.0000 0.5000 0.5000 1 1.91039E-01 kpt; spin; max resid(k); each band: 1.91E-01 1.91E-01 9.89E-02 9.89E-02 8.24E-02 8.24E-02 1.45E-01 1.45E-01 -1.00E-01-1.00E-01 0.2500 0.5000 0.5000 1 1.87118E-01 kpt; spin; max resid(k); each band: 1.39E-01 1.39E-01 1.12E-01 1.12E-01 1.61E-01 1.61E-01 1.87E-01 1.87E-01 -1.00E-01-1.00E-01 0.5000 0.5000 0.5000 1 7.27998E-01 kpt; spin; max resid(k); each band: 1.04E-01 1.04E-01 1.60E-01 1.60E-01 8.42E-02 8.42E-02 7.28E-01 7.28E-01 -1.00E-01-1.00E-01 -0.2500 0.5000 0.5000 1 1.87118E-01 kpt; spin; max resid(k); each band: 1.39E-01 1.39E-01 1.12E-01 1.12E-01 1.61E-01 1.61E-01 1.87E-01 1.87E-01 -1.00E-01-1.00E-01 0.0000 -0.2500 0.5000 1 2.58239E-01 kpt; spin; max resid(k); each band: 1.41E-01 1.41E-01 1.50E-01 1.50E-01 9.72E-02 9.72E-02 2.58E-01 2.58E-01 -1.00E-01-1.00E-01 0.2500 -0.2500 0.5000 1 4.47816E-01 kpt; spin; max resid(k); each band: 1.44E-01 1.44E-01 1.17E-01 1.17E-01 1.66E-01 1.66E-01 4.48E-01 4.48E-01 -1.00E-01-1.00E-01 0.5000 -0.2500 0.5000 1 3.40521E-01 kpt; spin; max resid(k); each band: 1.33E-01 1.33E-01 1.40E-01 1.40E-01 1.24E-01 1.24E-01 3.41E-01 3.41E-01 -1.00E-01-1.00E-01 -0.2500 -0.2500 0.5000 1 1.87118E-01 kpt; spin; max resid(k); each band: 1.39E-01 1.39E-01 1.12E-01 1.12E-01 1.61E-01 1.61E-01 1.87E-01 1.87E-01 -1.00E-01-1.00E-01 0.0000 0.0000 -0.2500 1 4.92854E-01 kpt; spin; max resid(k); each band: 1.81E-01 1.34E-01 1.47E-01 2.92E-01 4.60E-01 4.46E-01 4.93E-01 4.71E-01 -1.00E-01-1.00E-01 0.2500 0.0000 -0.2500 1 6.59787E-01 kpt; spin; max resid(k); each band: 1.54E-01 1.31E-01 1.12E-01 1.82E-01 1.50E-01 1.29E-01 4.97E-01 6.60E-01 -1.00E-01-1.00E-01 outwf : prtvol=0 or 1, do not print more k-points. dfpt_looppert : ek2= 2.7085768891E+01 f-sum rule ratio= 2.4266996265E+00 prteigrs : about to open file t90_1WF1_EIG Expectation of eigenvalue derivatives (hartree) for nkpt= 64 k points: (in case of degenerate eigenvalues, averaged derivative) kpt# 1, nband= 10, wtk= 0.01563, kpt= 0.0000 0.0000 0.0000 (reduced coord) 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 kpt# 2, nband= 10, wtk= 0.01563, kpt= 0.2500 0.0000 0.0000 (reduced coord) 0.22850 0.16672 0.17636 -0.50806 -0.32823 -0.54217 -0.10864 -0.20376 -0.16971 0.18090 kpt# 3, nband= 10, wtk= 0.01563, kpt= 0.5000 0.0000 0.0000 (reduced coord) 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 kpt# 4, nband= 10, wtk= 0.01563, kpt= -0.2500 0.0000 0.0000 (reduced coord) -0.22850 -0.16672 -0.17636 0.50806 0.32823 0.54217 0.10864 0.20376 0.16971 -0.18090 kpt# 5, nband= 10, wtk= 0.01563, kpt= 0.0000 0.2500 0.0000 (reduced coord) 0.45700 0.33344 0.35272 -1.01612 -0.65646 -1.08434 -0.21728 -0.40752 -0.33942 0.36179 kpt# 6, nband= 10, wtk= 0.01563, kpt= 0.2500 0.2500 0.0000 (reduced coord) 0.62472 -0.26714 -0.53855 0.51536 0.21474 -0.49721 -0.58258 -0.36669 -0.49199 0.52816 kpt# 7, nband= 10, wtk= 0.01563, kpt= 0.5000 0.2500 0.0000 (reduced coord) -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 kpt# 8, nband= 10, wtk= 0.01563, kpt= -0.2500 0.2500 0.0000 (reduced coord) 0.22850 0.16672 0.17636 -0.50806 -0.32823 -0.54217 -0.10864 -0.20376 -0.16971 0.18090 kpt# 9, nband= 10, wtk= 0.01563, kpt= 0.0000 0.5000 0.0000 (reduced coord) 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 kpt# 10, nband= 10, wtk= 0.01563, kpt= 0.2500 0.5000 0.0000 (reduced coord) -0.62472 0.26714 0.53855 -0.51536 -0.21474 0.49721 0.58258 0.36669 0.49199 -0.52816 kpt# 11, nband= 10, wtk= 0.01563, kpt= 0.5000 0.5000 0.0000 (reduced coord) 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 kpt# 12, nband= 10, wtk= 0.01563, kpt= -0.2500 0.5000 0.0000 (reduced coord) 0.62472 -0.26714 -0.53855 0.51536 0.21474 -0.49721 -0.58258 -0.36669 -0.49199 0.52816 kpt# 13, nband= 10, wtk= 0.01563, kpt= 0.0000 -0.2500 0.0000 (reduced coord) -0.45700 -0.33344 -0.35272 1.01612 0.65646 1.08434 0.21728 0.40752 0.33942 -0.36179 kpt# 14, nband= 10, wtk= 0.01563, kpt= 0.2500 -0.2500 0.0000 (reduced coord) -0.22850 -0.16672 -0.17636 0.50806 0.32823 0.54217 0.10864 0.20376 0.16971 -0.18090 kpt# 15, nband= 10, wtk= 0.01563, kpt= 0.5000 -0.2500 0.0000 (reduced coord) 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 kpt# 16, nband= 10, wtk= 0.01563, kpt= -0.2500 -0.2500 0.0000 (reduced coord) -0.62472 0.26714 0.53855 -0.51536 -0.21474 0.49721 0.58258 0.36669 0.49199 -0.52816 kpt# 17, nband= 10, wtk= 0.01563, kpt= 0.0000 0.0000 0.2500 (reduced coord) 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 kpt# 18, nband= 10, wtk= 0.01563, kpt= 0.2500 0.0000 0.2500 (reduced coord) 0.22526 0.20093 0.02103 -0.39431 -0.47159 -0.20810 -0.10783 -0.13884 -0.10199 -0.17814 kpt# 19, nband= 10, wtk= 0.01563, kpt= 0.5000 0.0000 0.2500 (reduced coord) -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 kpt# 20, nband= 10, wtk= 0.01563, kpt= -0.2500 0.0000 0.2500 (reduced coord) -0.22526 -0.20093 -0.02103 0.39431 0.47159 0.20810 0.10783 0.13884 0.10199 0.17814 kpt# 21, nband= 10, wtk= 0.01563, kpt= 0.0000 0.2500 0.2500 (reduced coord) 0.45052 0.40186 0.04205 -0.78862 -0.94318 -0.41619 -0.21565 -0.27768 -0.20397 -0.35629 kpt# 22, nband= 10, wtk= 0.01563, kpt= 0.2500 0.2500 0.2500 (reduced coord) 0.61642 0.48315 -0.53438 -0.38053 -0.39979 -0.51619 0.23292 -0.38083 -0.39924 0.49119 kpt# 23, nband= 10, wtk= 0.01563, kpt= 0.5000 0.2500 0.2500 (reduced coord) 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 24, nband= 10, wtk= 0.01563, kpt= -0.2500 0.2500 0.2500 (reduced coord) 0.22526 0.20093 0.02103 -0.39431 -0.47159 -0.20810 -0.10783 -0.13884 -0.10199 -0.17814 kpt# 25, nband= 10, wtk= 0.01563, kpt= 0.0000 0.5000 0.2500 (reduced coord) -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 kpt# 26, nband= 10, wtk= 0.01563, kpt= 0.2500 0.5000 0.2500 (reduced coord) -0.61642 -0.48315 0.53438 0.38053 0.39979 0.51619 -0.23292 0.38083 0.39924 -0.49119 kpt# 27, nband= 10, wtk= 0.01563, kpt= 0.5000 0.5000 0.2500 (reduced coord) 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 kpt# 28, nband= 10, wtk= 0.01563, kpt= -0.2500 0.5000 0.2500 (reduced coord) 0.61642 0.48315 -0.53438 -0.38053 -0.39979 -0.51619 0.23292 -0.38083 -0.39924 0.49119 kpt# 29, nband= 10, wtk= 0.01563, kpt= 0.0000 -0.2500 0.2500 (reduced coord) -0.45052 -0.40186 -0.04205 0.78862 0.94318 0.41619 0.21565 0.27768 0.20397 0.35629 kpt# 30, nband= 10, wtk= 0.01563, kpt= 0.2500 -0.2500 0.2500 (reduced coord) -0.22526 -0.20093 -0.02103 0.39431 0.47159 0.20810 0.10783 0.13884 0.10199 0.17814 kpt# 31, nband= 10, wtk= 0.01563, kpt= 0.5000 -0.2500 0.2500 (reduced coord) 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 32, nband= 10, wtk= 0.01563, kpt= -0.2500 -0.2500 0.2500 (reduced coord) -0.61642 -0.48315 0.53438 0.38053 0.39979 0.51619 -0.23292 0.38083 0.39924 -0.49119 kpt# 33, nband= 10, wtk= 0.01563, kpt= 0.0000 0.0000 0.5000 (reduced coord) -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 34, nband= 10, wtk= 0.01563, kpt= 0.2500 0.0000 0.5000 (reduced coord) 0.21640 0.21640 -0.43108 -0.43108 0.01532 0.01532 -0.11228 -0.11228 -0.20849 -0.20849 kpt# 35, nband= 10, wtk= 0.01563, kpt= 0.5000 0.0000 0.5000 (reduced coord) -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 kpt# 36, nband= 10, wtk= 0.01563, kpt= -0.2500 0.0000 0.5000 (reduced coord) -0.21640 -0.21640 0.43108 0.43108 -0.01532 -0.01532 0.11228 0.11228 0.20849 0.20849 kpt# 37, nband= 10, wtk= 0.01563, kpt= 0.0000 0.2500 0.5000 (reduced coord) 0.43280 0.43280 -0.86216 -0.86216 0.03065 0.03065 -0.22456 -0.22456 -0.41698 -0.41698 kpt# 38, nband= 10, wtk= 0.01563, kpt= 0.2500 0.2500 0.5000 (reduced coord) 0.58774 0.58774 -0.51051 -0.51051 -0.51925 -0.51925 0.44130 0.44130 -0.27587 -0.27587 kpt# 39, nband= 10, wtk= 0.01563, kpt= 0.5000 0.2500 0.5000 (reduced coord) -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 40, nband= 10, wtk= 0.01563, kpt= -0.2500 0.2500 0.5000 (reduced coord) 0.21640 0.21640 -0.43108 -0.43108 0.01532 0.01532 -0.11228 -0.11228 -0.20849 -0.20849 kpt# 41, nband= 10, wtk= 0.01563, kpt= 0.0000 0.5000 0.5000 (reduced coord) 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 kpt# 42, nband= 10, wtk= 0.01563, kpt= 0.2500 0.5000 0.5000 (reduced coord) -0.58774 -0.58774 0.51051 0.51051 0.51925 0.51925 -0.44130 -0.44130 0.27587 0.27587 kpt# 43, nband= 10, wtk= 0.01563, kpt= 0.5000 0.5000 0.5000 (reduced coord) 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 44, nband= 10, wtk= 0.01563, kpt= -0.2500 0.5000 0.5000 (reduced coord) 0.58774 0.58774 -0.51051 -0.51051 -0.51925 -0.51925 0.44130 0.44130 -0.27587 -0.27587 kpt# 45, nband= 10, wtk= 0.01563, kpt= 0.0000 -0.2500 0.5000 (reduced coord) -0.43280 -0.43280 0.86216 0.86216 -0.03065 -0.03065 0.22456 0.22456 0.41698 0.41698 kpt# 46, nband= 10, wtk= 0.01563, kpt= 0.2500 -0.2500 0.5000 (reduced coord) -0.21640 -0.21640 0.43108 0.43108 -0.01532 -0.01532 0.11228 0.11228 0.20849 0.20849 kpt# 47, nband= 10, wtk= 0.01563, kpt= 0.5000 -0.2500 0.5000 (reduced coord) 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 kpt# 48, nband= 10, wtk= 0.01563, kpt= -0.2500 -0.2500 0.5000 (reduced coord) -0.58774 -0.58774 0.51051 0.51051 0.51925 0.51925 -0.44130 -0.44130 0.27587 0.27587 kpt# 49, nband= 10, wtk= 0.01563, kpt= 0.0000 0.0000 -0.2500 (reduced coord) -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 kpt# 50, nband= 10, wtk= 0.01563, kpt= 0.2500 0.0000 -0.2500 (reduced coord) 0.22526 0.20093 0.02103 -0.39431 -0.47159 -0.20810 -0.10783 -0.13884 -0.10199 -0.17814 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= 1.46671633E+00 eigvalue= 1.45231574E-01 local= -2.05180760E-01 4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs kin1= -6.57290253E+01 Hartree= 0.00000000E+00 xc= 0.00000000E+00 7,8,9: eventually, occupation + non-local contributions edocc= 3.03954829E+01 enl0= -1.58980090E-01 enl1= 2.44248537E+00 1-9 gives the relaxation energy (to be shifted if some occ is /=2.0) erelax= -3.16432699E+01 No Ewald or frozen-wf contrib.: the relaxation energy is the total one 2DEtotal= -0.3164326994E+02 Ha. Also 2DEtotal= -0.861057164950E+03 eV ( non-var. 2DEtotal : -3.1643269941E+01 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. -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t90o_DS7_WFK - newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86 - newkpt: read input wf with ikpt,npw= 4 88, make ikpt,npw= 4 88 - newkpt: read input wf with ikpt,npw= 5 88, make ikpt,npw= 5 88 - newkpt: read input wf with ikpt,npw= 6 89, make ikpt,npw= 6 89 - newkpt: read input wf with ikpt,npw= 7 89, make ikpt,npw= 7 89 - newkpt: read input wf with ikpt,npw= 8 88, make ikpt,npw= 8 88 - newkpt: read input wf with ikpt,npw= 9 43, make ikpt,npw= 9 86 - newkpt: read input wf with ikpt,npw= 10 89, make ikpt,npw= 10 89 - newkpt: read input wf with ikpt,npw= 11 43, make ikpt,npw= 11 86 - newkpt: read input wf with ikpt,npw= 12 89, make ikpt,npw= 12 89 - newkpt: read input wf with ikpt,npw= 13 88, make ikpt,npw= 13 88 - newkpt: read input wf with ikpt,npw= 14 88, make ikpt,npw= 14 88 - newkpt: read input wf with ikpt,npw= 15 89, make ikpt,npw= 15 89 - newkpt: read input wf with ikpt,npw= 16 89, make ikpt,npw= 16 89 - newkpt: read input wf with ikpt,npw= 17 98, make ikpt,npw= 17 98 - newkpt: read input wf with ikpt,npw= 18 95, make ikpt,npw= 18 95 - newkpt: read input wf with ikpt,npw= 19 82, make ikpt,npw= 19 82 - newkpt: read input wf with ikpt,npw= 20 95, make ikpt,npw= 20 95 - newkpt: read input wf with ikpt,npw= 21 95, make ikpt,npw= 21 95 - newkpt: read input wf with ikpt,npw= 22 91, make ikpt,npw= 22 91 - newkpt: read input wf with ikpt,npw= 23 91, make ikpt,npw= 23 91 - newkpt: read input wf with ikpt,npw= 24 95, make ikpt,npw= 24 95 - newkpt: read input wf with ikpt,npw= 25 82, make ikpt,npw= 25 82 - newkpt: read input wf with ikpt,npw= 26 91, make ikpt,npw= 26 91 - newkpt: read input wf with ikpt,npw= 27 82, make ikpt,npw= 27 82 - newkpt: read input wf with ikpt,npw= 28 91, make ikpt,npw= 28 91 - newkpt: read input wf with ikpt,npw= 29 95, make ikpt,npw= 29 95 - newkpt: read input wf with ikpt,npw= 30 95, make ikpt,npw= 30 95 - newkpt: read input wf with ikpt,npw= 31 91, make ikpt,npw= 31 91 - newkpt: read input wf with ikpt,npw= 32 91, make ikpt,npw= 32 91 - newkpt: read input wf with ikpt,npw= 33 52, make ikpt,npw= 33 104 - newkpt: read input wf with ikpt,npw= 34 94, make ikpt,npw= 34 94 - newkpt: read input wf with ikpt,npw= 35 42, make ikpt,npw= 35 84 - newkpt: read input wf with ikpt,npw= 36 94, make ikpt,npw= 36 94 - newkpt: read input wf with ikpt,npw= 37 94, make ikpt,npw= 37 94 - newkpt: read input wf with ikpt,npw= 38 90, make ikpt,npw= 38 90 - newkpt: read input wf with ikpt,npw= 39 90, make ikpt,npw= 39 90 - newkpt: read input wf with ikpt,npw= 40 94, make ikpt,npw= 40 94 - newkpt: read input wf with ikpt,npw= 41 42, make ikpt,npw= 41 84 - newkpt: read input wf with ikpt,npw= 42 90, make ikpt,npw= 42 90 - newkpt: read input wf with ikpt,npw= 43 42, make ikpt,npw= 43 84 - newkpt: read input wf with ikpt,npw= 44 90, make ikpt,npw= 44 90 - newkpt: read input wf with ikpt,npw= 45 94, make ikpt,npw= 45 94 - newkpt: read input wf with ikpt,npw= 46 94, make ikpt,npw= 46 94 - newkpt: read input wf with ikpt,npw= 47 90, make ikpt,npw= 47 90 - newkpt: read input wf with ikpt,npw= 48 90, make ikpt,npw= 48 90 - newkpt: read input wf with ikpt,npw= 49 98, make ikpt,npw= 49 98 - newkpt: read input wf with ikpt,npw= 50 95, make ikpt,npw= 50 95 - newkpt : prtvol=0 or 1, do not print more k-points. -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t90o_DS7_WFK - newkpt: read input wf with ikpt,npw= 1 49, make ikpt,npw= 1 97 - newkpt: read input wf with ikpt,npw= 2 88, make ikpt,npw= 2 88 - newkpt: read input wf with ikpt,npw= 3 43, make ikpt,npw= 3 86 - newkpt: read input wf with ikpt,npw= 4 88, make ikpt,npw= 4 88 - newkpt: read input wf with ikpt,npw= 5 88, make ikpt,npw= 5 88 - newkpt: read input wf with ikpt,npw= 6 89, make ikpt,npw= 6 89 - newkpt: read input wf with ikpt,npw= 7 89, make ikpt,npw= 7 89 - newkpt: read input wf with ikpt,npw= 8 88, make ikpt,npw= 8 88 - newkpt: read input wf with ikpt,npw= 9 43, make ikpt,npw= 9 86 - newkpt: read input wf with ikpt,npw= 10 89, make ikpt,npw= 10 89 - newkpt: read input wf with ikpt,npw= 11 43, make ikpt,npw= 11 86 - newkpt: read input wf with ikpt,npw= 12 89, make ikpt,npw= 12 89 - newkpt: read input wf with ikpt,npw= 13 88, make ikpt,npw= 13 88 - newkpt: read input wf with ikpt,npw= 14 88, make ikpt,npw= 14 88 - newkpt: read input wf with ikpt,npw= 15 89, make ikpt,npw= 15 89 - newkpt: read input wf with ikpt,npw= 16 89, make ikpt,npw= 16 89 - newkpt: read input wf with ikpt,npw= 17 98, make ikpt,npw= 17 98 - newkpt: read input wf with ikpt,npw= 18 95, make ikpt,npw= 18 95 - newkpt: read input wf with ikpt,npw= 19 82, make ikpt,npw= 19 82 - newkpt: read input wf with ikpt,npw= 20 95, make ikpt,npw= 20 95 - newkpt: read input wf with ikpt,npw= 21 95, make ikpt,npw= 21 95 - newkpt: read input wf with ikpt,npw= 22 91, make ikpt,npw= 22 91 - newkpt: read input wf with ikpt,npw= 23 91, make ikpt,npw= 23 91 - newkpt: read input wf with ikpt,npw= 24 95, make ikpt,npw= 24 95 - newkpt: read input wf with ikpt,npw= 25 82, make ikpt,npw= 25 82 - newkpt: read input wf with ikpt,npw= 26 91, make ikpt,npw= 26 91 - newkpt: read input wf with ikpt,npw= 27 82, make ikpt,npw= 27 82 - newkpt: read input wf with ikpt,npw= 28 91, make ikpt,npw= 28 91 - newkpt: read input wf with ikpt,npw= 29 95, make ikpt,npw= 29 95 - newkpt: read input wf with ikpt,npw= 30 95, make ikpt,npw= 30 95 - newkpt: read input wf with ikpt,npw= 31 91, make ikpt,npw= 31 91 - newkpt: read input wf with ikpt,npw= 32 91, make ikpt,npw= 32 91 - newkpt: read input wf with ikpt,npw= 33 52, make ikpt,npw= 33 104 - newkpt: read input wf with ikpt,npw= 34 94, make ikpt,npw= 34 94 - newkpt: read input wf with ikpt,npw= 35 42, make ikpt,npw= 35 84 - newkpt: read input wf with ikpt,npw= 36 94, make ikpt,npw= 36 94 - newkpt: read input wf with ikpt,npw= 37 94, make ikpt,npw= 37 94 - newkpt: read input wf with ikpt,npw= 38 90, make ikpt,npw= 38 90 - newkpt: read input wf with ikpt,npw= 39 90, make ikpt,npw= 39 90 - newkpt: read input wf with ikpt,npw= 40 94, make ikpt,npw= 40 94 - newkpt: read input wf with ikpt,npw= 41 42, make ikpt,npw= 41 84 - newkpt: read input wf with ikpt,npw= 42 90, make ikpt,npw= 42 90 - newkpt: read input wf with ikpt,npw= 43 42, make ikpt,npw= 43 84 - newkpt: read input wf with ikpt,npw= 44 90, make ikpt,npw= 44 90 - newkpt: read input wf with ikpt,npw= 45 94, make ikpt,npw= 45 94 - newkpt: read input wf with ikpt,npw= 46 94, make ikpt,npw= 46 94 - newkpt: read input wf with ikpt,npw= 47 90, make ikpt,npw= 47 90 - newkpt: read input wf with ikpt,npw= 48 90, make ikpt,npw= 48 90 - newkpt: read input wf with ikpt,npw= 49 98, make ikpt,npw= 49 98 - newkpt: read input wf with ikpt,npw= 50 95, make ikpt,npw= 50 95 - newkpt : prtvol=0 or 1, do not print more k-points. dfpt_looppert : total number of electrons, from k and k+q fully or partially occupied states are 8.000000E+00 and 8.000000E+00. Initialisation of the first-order wave-functions : ireadwf= 0 P newkpt: treating 10 bands with npw= 97 for ikpt= 1 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 2 by node 0 P newkpt: treating 10 bands with npw= 86 for ikpt= 3 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 4 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 5 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 6 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 7 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 8 by node 0 P newkpt: treating 10 bands with npw= 86 for ikpt= 9 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 10 by node 0 P newkpt: treating 10 bands with npw= 86 for ikpt= 11 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 12 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 13 by node 0 P newkpt: treating 10 bands with npw= 88 for ikpt= 14 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 15 by node 0 P newkpt: treating 10 bands with npw= 89 for ikpt= 16 by node 0 P newkpt: treating 10 bands with npw= 98 for ikpt= 17 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 18 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 19 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 20 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 21 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 22 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 23 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 24 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 25 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 26 by node 0 P newkpt: treating 10 bands with npw= 82 for ikpt= 27 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 28 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 29 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 30 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 31 by node 0 P newkpt: treating 10 bands with npw= 91 for ikpt= 32 by node 0 P newkpt: treating 10 bands with npw= 104 for ikpt= 33 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 34 by node 0 P newkpt: treating 10 bands with npw= 84 for ikpt= 35 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 36 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 37 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 38 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 39 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 40 by node 0 P newkpt: treating 10 bands with npw= 84 for ikpt= 41 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 42 by node 0 P newkpt: treating 10 bands with npw= 84 for ikpt= 43 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 44 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 45 by node 0 P newkpt: treating 10 bands with npw= 94 for ikpt= 46 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 47 by node 0 P newkpt: treating 10 bands with npw= 90 for ikpt= 48 by node 0 P newkpt: treating 10 bands with npw= 98 for ikpt= 49 by node 0 P newkpt: treating 10 bands with npw= 95 for ikpt= 50 by node 0 newkpt: prtvol=0 or 1, do not print more k-points. iter 2DEtotal(Ha) deltaE(Ha) residm vres2 -ETOT 1 -9.9501520652925 -9.950E+00 3.495E-01 0.000E+00 scprqt: WARNING - nstep= 1 was not enough SCF cycles to converge; maximum residual= 3.495E-01 exceeds tolwfr= 1.000E-14 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 2.0556E-02; max= 3.4952E-01 0.0000 0.0000 0.0000 1 3.49523E-01 kpt; spin; max resid(k); each band: 1.70E-02 4.85E-02 2.90E-02 2.36E-02 3.77E-02 3.50E-01 1.13E-01 1.13E-01 -1.00E-01-1.00E-01 0.2500 0.0000 0.0000 1 7.61304E-02 kpt; spin; max resid(k); each band: 4.56E-02 5.01E-02 2.72E-02 4.18E-02 5.66E-02 4.14E-02 5.07E-02 7.61E-02 -1.00E-01-1.00E-01 0.5000 0.0000 0.0000 1 1.87524E-01 kpt; spin; max resid(k); each band: 4.99E-02 2.84E-02 4.47E-02 3.52E-02 2.04E-02 3.53E-02 5.62E-02 1.88E-01 -1.00E-01-1.00E-01 -0.2500 0.0000 0.0000 1 7.61304E-02 kpt; spin; max resid(k); each band: 4.56E-02 5.01E-02 2.72E-02 4.18E-02 5.66E-02 4.14E-02 5.07E-02 7.61E-02 -1.00E-01-1.00E-01 0.0000 0.2500 0.0000 1 7.61304E-02 kpt; spin; max resid(k); each band: 4.56E-02 5.01E-02 2.72E-02 4.18E-02 5.66E-02 4.14E-02 5.07E-02 7.61E-02 -1.00E-01-1.00E-01 0.2500 0.2500 0.0000 1 6.16815E-02 kpt; spin; max resid(k); each band: 4.21E-02 3.37E-02 2.74E-02 4.85E-02 5.43E-02 2.95E-02 4.47E-02 6.17E-02 -1.00E-01-1.00E-01 0.5000 0.2500 0.0000 1 6.16815E-02 kpt; spin; max resid(k); each band: 4.21E-02 3.37E-02 2.74E-02 4.85E-02 5.43E-02 2.95E-02 4.47E-02 6.17E-02 -1.00E-01-1.00E-01 -0.2500 0.2500 0.0000 1 7.61304E-02 kpt; spin; max resid(k); each band: 4.56E-02 5.01E-02 2.72E-02 4.18E-02 5.66E-02 4.14E-02 5.07E-02 7.61E-02 -1.00E-01-1.00E-01 0.0000 0.5000 0.0000 1 1.87524E-01 kpt; spin; max resid(k); each band: 4.99E-02 2.84E-02 4.47E-02 3.52E-02 2.04E-02 3.53E-02 5.62E-02 1.88E-01 -1.00E-01-1.00E-01 0.2500 0.5000 0.0000 1 6.16815E-02 kpt; spin; max resid(k); each band: 4.21E-02 3.37E-02 2.74E-02 4.85E-02 5.43E-02 2.95E-02 4.47E-02 6.17E-02 -1.00E-01-1.00E-01 0.5000 0.5000 0.0000 1 1.87524E-01 kpt; spin; max resid(k); each band: 4.99E-02 2.84E-02 4.47E-02 3.52E-02 2.04E-02 3.53E-02 5.62E-02 1.88E-01 -1.00E-01-1.00E-01 -0.2500 0.5000 0.0000 1 6.16815E-02 kpt; spin; max resid(k); each band: 4.21E-02 3.37E-02 2.74E-02 4.85E-02 5.43E-02 2.95E-02 4.47E-02 6.17E-02 -1.00E-01-1.00E-01 0.0000 -0.2500 0.0000 1 7.61304E-02 kpt; spin; max resid(k); each band: 4.56E-02 5.01E-02 2.72E-02 4.18E-02 5.66E-02 4.14E-02 5.07E-02 7.61E-02 -1.00E-01-1.00E-01 0.2500 -0.2500 0.0000 1 7.61304E-02 kpt; spin; max resid(k); each band: 4.56E-02 5.01E-02 2.72E-02 4.18E-02 5.66E-02 4.14E-02 5.07E-02 7.61E-02 -1.00E-01-1.00E-01 0.5000 -0.2500 0.0000 1 6.16815E-02 kpt; spin; max resid(k); each band: 4.21E-02 3.37E-02 2.74E-02 4.85E-02 5.43E-02 2.95E-02 4.47E-02 6.17E-02 -1.00E-01-1.00E-01 -0.2500 -0.2500 0.0000 1 6.16815E-02 kpt; spin; max resid(k); each band: 4.21E-02 3.37E-02 2.74E-02 4.85E-02 5.43E-02 2.95E-02 4.47E-02 6.17E-02 -1.00E-01-1.00E-01 0.0000 0.0000 0.2500 1 1.24869E-01 kpt; spin; max resid(k); each band: 5.13E-02 3.66E-02 5.31E-02 1.25E-01 4.86E-02 4.86E-02 9.53E-02 9.53E-02 -1.00E-01-1.00E-01 0.2500 0.0000 0.2500 1 9.70646E-02 kpt; spin; max resid(k); each band: 4.82E-02 3.69E-02 3.24E-02 4.10E-02 4.30E-02 5.05E-02 5.18E-02 9.71E-02 -1.00E-01-1.00E-01 0.5000 0.0000 0.2500 1 1.17317E-01 kpt; spin; max resid(k); each band: 3.02E-02 5.04E-02 3.24E-02 3.38E-02 3.35E-02 2.95E-02 5.45E-02 1.17E-01 -1.00E-01-1.00E-01 -0.2500 0.0000 0.2500 1 9.70646E-02 kpt; spin; max resid(k); each band: 4.82E-02 3.69E-02 3.24E-02 4.10E-02 4.30E-02 5.05E-02 5.18E-02 9.71E-02 -1.00E-01-1.00E-01 0.0000 0.2500 0.2500 1 9.70646E-02 kpt; spin; max resid(k); each band: 4.82E-02 3.69E-02 3.24E-02 4.10E-02 4.30E-02 5.05E-02 5.18E-02 9.71E-02 -1.00E-01-1.00E-01 0.2500 0.2500 0.2500 1 7.28940E-02 kpt; spin; max resid(k); each band: 4.10E-02 3.70E-02 2.92E-02 4.82E-02 5.71E-02 4.40E-02 5.22E-02 7.29E-02 -1.00E-01-1.00E-01 0.5000 0.2500 0.2500 1 7.28940E-02 kpt; spin; max resid(k); each band: 4.10E-02 3.70E-02 2.92E-02 4.82E-02 5.71E-02 4.40E-02 5.22E-02 7.29E-02 -1.00E-01-1.00E-01 -0.2500 0.2500 0.2500 1 9.70646E-02 kpt; spin; max resid(k); each band: 4.82E-02 3.69E-02 3.24E-02 4.10E-02 4.30E-02 5.05E-02 5.18E-02 9.71E-02 -1.00E-01-1.00E-01 0.0000 0.5000 0.2500 1 1.17317E-01 kpt; spin; max resid(k); each band: 3.02E-02 5.04E-02 3.24E-02 3.38E-02 3.35E-02 2.95E-02 5.45E-02 1.17E-01 -1.00E-01-1.00E-01 0.2500 0.5000 0.2500 1 7.28940E-02 kpt; spin; max resid(k); each band: 4.10E-02 3.70E-02 2.92E-02 4.82E-02 5.71E-02 4.40E-02 5.22E-02 7.29E-02 -1.00E-01-1.00E-01 0.5000 0.5000 0.2500 1 1.17317E-01 kpt; spin; max resid(k); each band: 3.02E-02 5.04E-02 3.24E-02 3.38E-02 3.35E-02 2.95E-02 5.45E-02 1.17E-01 -1.00E-01-1.00E-01 -0.2500 0.5000 0.2500 1 7.28940E-02 kpt; spin; max resid(k); each band: 4.10E-02 3.70E-02 2.92E-02 4.82E-02 5.71E-02 4.40E-02 5.22E-02 7.29E-02 -1.00E-01-1.00E-01 0.0000 -0.2500 0.2500 1 9.70646E-02 kpt; spin; max resid(k); each band: 4.82E-02 3.69E-02 3.24E-02 4.10E-02 4.30E-02 5.05E-02 5.18E-02 9.71E-02 -1.00E-01-1.00E-01 0.2500 -0.2500 0.2500 1 9.70646E-02 kpt; spin; max resid(k); each band: 4.82E-02 3.69E-02 3.24E-02 4.10E-02 4.30E-02 5.05E-02 5.18E-02 9.71E-02 -1.00E-01-1.00E-01 0.5000 -0.2500 0.2500 1 7.28940E-02 kpt; spin; max resid(k); each band: 4.10E-02 3.70E-02 2.92E-02 4.82E-02 5.71E-02 4.40E-02 5.22E-02 7.29E-02 -1.00E-01-1.00E-01 -0.2500 -0.2500 0.2500 1 7.28940E-02 kpt; spin; max resid(k); each band: 4.10E-02 3.70E-02 2.92E-02 4.82E-02 5.71E-02 4.40E-02 5.22E-02 7.29E-02 -1.00E-01-1.00E-01 0.0000 0.0000 0.5000 1 8.46501E-02 kpt; spin; max resid(k); each band: 4.65E-02 4.65E-02 8.47E-02 8.47E-02 6.59E-02 6.59E-02 6.59E-02 6.59E-02 -1.00E-01-1.00E-01 0.2500 0.0000 0.5000 1 6.01691E-02 kpt; spin; max resid(k); each band: 4.06E-02 4.06E-02 4.30E-02 4.30E-02 4.68E-02 4.68E-02 6.02E-02 6.02E-02 -1.00E-01-1.00E-01 0.5000 0.0000 0.5000 1 7.33798E-02 kpt; spin; max resid(k); each band: 3.18E-02 3.18E-02 5.47E-02 5.47E-02 3.41E-02 3.41E-02 7.34E-02 7.34E-02 -1.00E-01-1.00E-01 -0.2500 0.0000 0.5000 1 6.01691E-02 kpt; spin; max resid(k); each band: 4.06E-02 4.06E-02 4.30E-02 4.30E-02 4.68E-02 4.68E-02 6.02E-02 6.02E-02 -1.00E-01-1.00E-01 0.0000 0.2500 0.5000 1 6.01691E-02 kpt; spin; max resid(k); each band: 4.06E-02 4.06E-02 4.30E-02 4.30E-02 4.68E-02 4.68E-02 6.02E-02 6.02E-02 -1.00E-01-1.00E-01 0.2500 0.2500 0.5000 1 8.88203E-02 kpt; spin; max resid(k); each band: 3.87E-02 3.87E-02 3.01E-02 3.01E-02 6.76E-02 6.76E-02 8.88E-02 8.88E-02 -1.00E-01-1.00E-01 0.5000 0.2500 0.5000 1 8.88203E-02 kpt; spin; max resid(k); each band: 3.87E-02 3.87E-02 3.01E-02 3.01E-02 6.76E-02 6.76E-02 8.88E-02 8.88E-02 -1.00E-01-1.00E-01 -0.2500 0.2500 0.5000 1 6.01691E-02 kpt; spin; max resid(k); each band: 4.06E-02 4.06E-02 4.30E-02 4.30E-02 4.68E-02 4.68E-02 6.02E-02 6.02E-02 -1.00E-01-1.00E-01 0.0000 0.5000 0.5000 1 7.33798E-02 kpt; spin; max resid(k); each band: 3.18E-02 3.18E-02 5.47E-02 5.47E-02 3.41E-02 3.41E-02 7.34E-02 7.34E-02 -1.00E-01-1.00E-01 0.2500 0.5000 0.5000 1 8.88203E-02 kpt; spin; max resid(k); each band: 3.87E-02 3.87E-02 3.01E-02 3.01E-02 6.76E-02 6.76E-02 8.88E-02 8.88E-02 -1.00E-01-1.00E-01 0.5000 0.5000 0.5000 1 7.33798E-02 kpt; spin; max resid(k); each band: 3.18E-02 3.18E-02 5.47E-02 5.47E-02 3.41E-02 3.41E-02 7.34E-02 7.34E-02 -1.00E-01-1.00E-01 -0.2500 0.5000 0.5000 1 8.88203E-02 kpt; spin; max resid(k); each band: 3.87E-02 3.87E-02 3.01E-02 3.01E-02 6.76E-02 6.76E-02 8.88E-02 8.88E-02 -1.00E-01-1.00E-01 0.0000 -0.2500 0.5000 1 6.01691E-02 kpt; spin; max resid(k); each band: 4.06E-02 4.06E-02 4.30E-02 4.30E-02 4.68E-02 4.68E-02 6.02E-02 6.02E-02 -1.00E-01-1.00E-01 0.2500 -0.2500 0.5000 1 6.01691E-02 kpt; spin; max resid(k); each band: 4.06E-02 4.06E-02 4.30E-02 4.30E-02 4.68E-02 4.68E-02 6.02E-02 6.02E-02 -1.00E-01-1.00E-01 0.5000 -0.2500 0.5000 1 8.88203E-02 kpt; spin; max resid(k); each band: 3.87E-02 3.87E-02 3.01E-02 3.01E-02 6.76E-02 6.76E-02 8.88E-02 8.88E-02 -1.00E-01-1.00E-01 -0.2500 -0.2500 0.5000 1 8.88203E-02 kpt; spin; max resid(k); each band: 3.87E-02 3.87E-02 3.01E-02 3.01E-02 6.76E-02 6.76E-02 8.88E-02 8.88E-02 -1.00E-01-1.00E-01 0.0000 0.0000 -0.2500 1 1.24869E-01 kpt; spin; max resid(k); each band: 5.13E-02 3.66E-02 5.31E-02 1.25E-01 4.86E-02 4.86E-02 9.53E-02 9.53E-02 -1.00E-01-1.00E-01 0.2500 0.0000 -0.2500 1 9.70646E-02 kpt; spin; max resid(k); each band: 4.82E-02 3.69E-02 3.24E-02 4.10E-02 4.30E-02 5.05E-02 5.18E-02 9.71E-02 -1.00E-01-1.00E-01 outwf : prtvol=0 or 1, do not print more k-points. dfpt_looppert : ek2= 8.0569393989E+00 f-sum rule ratio= 2.4533937533E+00 prteigrs : about to open file t90_1WF1_EIG Expectation of eigenvalue derivatives (hartree) for nkpt= 64 k points: (in case of degenerate eigenvalues, averaged derivative) kpt# 1, nband= 10, wtk= 0.01563, kpt= 0.0000 0.0000 0.0000 (reduced coord) 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 kpt# 2, nband= 10, wtk= 0.01563, kpt= 0.2500 0.0000 0.0000 (reduced coord) -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 kpt# 3, nband= 10, wtk= 0.01563, kpt= 0.5000 0.0000 0.0000 (reduced coord) -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 kpt# 4, nband= 10, wtk= 0.01563, kpt= -0.2500 0.0000 0.0000 (reduced coord) 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 kpt# 5, nband= 10, wtk= 0.01563, kpt= 0.0000 0.2500 0.0000 (reduced coord) -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 kpt# 6, nband= 10, wtk= 0.01563, kpt= 0.2500 0.2500 0.0000 (reduced coord) -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 kpt# 7, nband= 10, wtk= 0.01563, kpt= 0.5000 0.2500 0.0000 (reduced coord) 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 kpt# 8, nband= 10, wtk= 0.01563, kpt= -0.2500 0.2500 0.0000 (reduced coord) 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 kpt# 9, nband= 10, wtk= 0.01563, kpt= 0.0000 0.5000 0.0000 (reduced coord) 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 kpt# 10, nband= 10, wtk= 0.01563, kpt= 0.2500 0.5000 0.0000 (reduced coord) 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 kpt# 11, nband= 10, wtk= 0.01563, kpt= 0.5000 0.5000 0.0000 (reduced coord) 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 kpt# 12, nband= 10, wtk= 0.01563, kpt= -0.2500 0.5000 0.0000 (reduced coord) -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 kpt# 13, nband= 10, wtk= 0.01563, kpt= 0.0000 -0.2500 0.0000 (reduced coord) 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 kpt# 14, nband= 10, wtk= 0.01563, kpt= 0.2500 -0.2500 0.0000 (reduced coord) -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 kpt# 15, nband= 10, wtk= 0.01563, kpt= 0.5000 -0.2500 0.0000 (reduced coord) -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 kpt# 16, nband= 10, wtk= 0.01563, kpt= -0.2500 -0.2500 0.0000 (reduced coord) 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 kpt# 17, nband= 10, wtk= 0.01563, kpt= 0.0000 0.0000 0.2500 (reduced coord) 0.14075 -0.37768 0.54438 -0.60336 0.03675 0.03675 -0.07468 -0.07468 0.00650 0.00240 kpt# 18, nband= 10, wtk= 0.01563, kpt= 0.2500 0.0000 0.2500 (reduced coord) 0.13449 -0.35838 0.42531 0.17925 -0.25282 -0.07417 0.07202 -0.19324 -0.25913 -0.06437 kpt# 19, nband= 10, wtk= 0.01563, kpt= 0.5000 0.0000 0.2500 (reduced coord) 0.10690 0.12624 -0.30604 -0.31718 0.32552 0.42001 0.06641 -0.15140 -0.36901 0.24143 kpt# 20, nband= 10, wtk= 0.01563, kpt= -0.2500 0.0000 0.2500 (reduced coord) 0.13449 -0.35838 0.42531 0.17925 -0.25282 -0.07417 0.07202 -0.19324 -0.25913 -0.06437 kpt# 21, nband= 10, wtk= 0.01563, kpt= 0.0000 0.2500 0.2500 (reduced coord) 0.13449 -0.35838 0.42531 0.17925 -0.25282 -0.07417 0.07202 -0.19324 -0.25913 -0.06437 kpt# 22, nband= 10, wtk= 0.01563, kpt= 0.2500 0.2500 0.2500 (reduced coord) 0.12305 -0.29317 0.09617 0.08440 -0.19751 -0.25703 0.42798 0.46785 0.38802 -0.51724 kpt# 23, nband= 10, wtk= 0.01563, kpt= 0.5000 0.2500 0.2500 (reduced coord) 0.12305 -0.29317 0.09617 0.08440 -0.19751 -0.25703 0.42798 0.46785 0.38802 -0.51724 kpt# 24, nband= 10, wtk= 0.01563, kpt= -0.2500 0.2500 0.2500 (reduced coord) 0.13449 -0.35838 0.42531 0.17925 -0.25282 -0.07417 0.07202 -0.19324 -0.25913 -0.06437 kpt# 25, nband= 10, wtk= 0.01563, kpt= 0.0000 0.5000 0.2500 (reduced coord) 0.10690 0.12624 -0.30604 -0.31718 0.32552 0.42001 0.06641 -0.15140 -0.36901 0.24143 kpt# 26, nband= 10, wtk= 0.01563, kpt= 0.2500 0.5000 0.2500 (reduced coord) 0.12305 -0.29317 0.09617 0.08440 -0.19751 -0.25703 0.42798 0.46785 0.38802 -0.51724 kpt# 27, nband= 10, wtk= 0.01563, kpt= 0.5000 0.5000 0.2500 (reduced coord) 0.10690 0.12624 -0.30604 -0.31718 0.32552 0.42001 0.06641 -0.15140 -0.36901 0.24143 kpt# 28, nband= 10, wtk= 0.01563, kpt= -0.2500 0.5000 0.2500 (reduced coord) 0.12305 -0.29317 0.09617 0.08440 -0.19751 -0.25703 0.42798 0.46785 0.38802 -0.51724 kpt# 29, nband= 10, wtk= 0.01563, kpt= 0.0000 -0.2500 0.2500 (reduced coord) 0.13449 -0.35838 0.42531 0.17925 -0.25282 -0.07417 0.07202 -0.19324 -0.25913 -0.06437 kpt# 30, nband= 10, wtk= 0.01563, kpt= 0.2500 -0.2500 0.2500 (reduced coord) 0.13449 -0.35838 0.42531 0.17925 -0.25282 -0.07417 0.07202 -0.19324 -0.25913 -0.06437 kpt# 31, nband= 10, wtk= 0.01563, kpt= 0.5000 -0.2500 0.2500 (reduced coord) 0.12305 -0.29317 0.09617 0.08440 -0.19751 -0.25703 0.42798 0.46785 0.38802 -0.51724 kpt# 32, nband= 10, wtk= 0.01563, kpt= -0.2500 -0.2500 0.2500 (reduced coord) 0.12305 -0.29317 0.09617 0.08440 -0.19751 -0.25703 0.42798 0.46785 0.38802 -0.51724 kpt# 33, nband= 10, wtk= 0.01563, kpt= 0.0000 0.0000 0.5000 (reduced coord) -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 34, nband= 10, wtk= 0.01563, kpt= 0.2500 0.0000 0.5000 (reduced coord) -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 kpt# 35, nband= 10, wtk= 0.01563, kpt= 0.5000 0.0000 0.5000 (reduced coord) -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 kpt# 36, nband= 10, wtk= 0.01563, kpt= -0.2500 0.0000 0.5000 (reduced coord) 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 37, nband= 10, wtk= 0.01563, kpt= 0.0000 0.2500 0.5000 (reduced coord) -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 kpt# 38, nband= 10, wtk= 0.01563, kpt= 0.2500 0.2500 0.5000 (reduced coord) -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 kpt# 39, nband= 10, wtk= 0.01563, kpt= 0.5000 0.2500 0.5000 (reduced coord) 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 kpt# 40, nband= 10, wtk= 0.01563, kpt= -0.2500 0.2500 0.5000 (reduced coord) 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 41, nband= 10, wtk= 0.01563, kpt= 0.0000 0.5000 0.5000 (reduced coord) -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 kpt# 42, nband= 10, wtk= 0.01563, kpt= 0.2500 0.5000 0.5000 (reduced coord) 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 kpt# 43, nband= 10, wtk= 0.01563, kpt= 0.5000 0.5000 0.5000 (reduced coord) -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 44, nband= 10, wtk= 0.01563, kpt= -0.2500 0.5000 0.5000 (reduced coord) -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 kpt# 45, nband= 10, wtk= 0.01563, kpt= 0.0000 -0.2500 0.5000 (reduced coord) 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 46, nband= 10, wtk= 0.01563, kpt= 0.2500 -0.2500 0.5000 (reduced coord) -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 kpt# 47, nband= 10, wtk= 0.01563, kpt= 0.5000 -0.2500 0.5000 (reduced coord) -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 kpt# 48, nband= 10, wtk= 0.01563, kpt= -0.2500 -0.2500 0.5000 (reduced coord) 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 kpt# 49, nband= 10, wtk= 0.01563, kpt= 0.0000 0.0000 -0.2500 (reduced coord) -0.14075 0.37768 -0.54438 0.60336 -0.03675 -0.03675 0.07468 0.07468 -0.00650 -0.00240 kpt# 50, nband= 10, wtk= 0.01563, kpt= 0.2500 0.0000 -0.2500 (reduced coord) -0.13449 0.35838 -0.42531 -0.17925 0.25282 0.07417 -0.07202 0.19324 0.25913 0.06437 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= 5.10362707E-01 eigvalue= 4.96126254E-02 local= -8.55691858E-02 4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs kin1= -1.97668448E+01 Hartree= 0.00000000E+00 xc= 0.00000000E+00 7,8,9: eventually, occupation + non-local contributions edocc= 9.52683215E+00 enl0= -5.10862268E-02 enl1= -1.33459339E-01 1-9 gives the relaxation energy (to be shifted if some occ is /=2.0) erelax= -9.95015207E+00 No Ewald or frozen-wf contrib.: the relaxation energy is the total one 2DEtotal= -0.9950152065E+01 Ha. Also 2DEtotal= -0.270757407314E+03 eV ( non-var. 2DEtotal : -9.9501520653E+00 Ha) ================================================================================ ---- first-order wavefunction calculations are completed ---- respfn : d/dk was computed, but no 2DTE, so no DDB output. == END DATASET(S) ============================================================== ================================================================================ -outvars: echo values of variables after computation -------- acell 5.5762038729E+00 5.5762038729E+00 8.8543117956E+00 Bohr amu 4.78800000E+01 ecut 4.00000000E+00 Hartree etotal1 -6.9237355201E+00 etotal2 2.6413423219E+01 etotal3 2.0848576179E+01 etotal4 2.2113442116E+01 etotal5 2.2052222405E+01 etotal6 -1.0018662709E+01 etotal7 -6.9237355201E+00 etotal12 -9.9501520653E+00 fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 fcart2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 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 fcart7 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 getwfk1 0 getwfk2 1 getwfk3 1 getwfk4 1 getwfk5 1 getwfk6 1 getwfk7 1 getwfk8 7 getwfk9 7 getwfk10 7 getwfk11 7 getwfk12 7 get1den1 0 get1den2 0 get1den3 0 get1den4 0 get1den5 0 get1den6 0 get1den7 0 get1den8 2 get1den9 3 get1den10 4 get1den11 5 get1den12 6 iscf1 7 iscf2 7 iscf3 7 iscf4 7 iscf5 7 iscf6 -3 iscf7 7 iscf8 -2 iscf9 -2 iscf10 -2 iscf11 -2 iscf12 -3 istwfk1 2 0 3 0 0 0 0 0 4 0 5 0 istwfk2 1 0 1 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 istwfk3 1 0 1 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 istwfk4 1 0 1 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 istwfk5 1 0 1 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 istwfk6 1 0 1 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 istwfk7 2 0 3 0 0 0 0 0 6 0 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4 0 5 0 0 0 0 0 8 0 9 0 0 0 0 0 0 0 istwfk8 1 0 1 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 istwfk9 1 0 1 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 istwfk10 1 0 1 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 istwfk11 1 0 1 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 istwfk12 1 0 1 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 outvar_i_n : Printing only first 50 k-points. jdtset 1 2 3 4 5 6 7 8 9 10 11 12 kpt1 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 0.00000000E+00 2.50000000E-01 2.50000000E-01 2.50000000E-01 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 kpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 -2.50000000E-01 -2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 0.00000000E+00 2.50000000E-01 0.00000000E+00 2.50000000E-01 2.50000000E-01 2.50000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 2.50000000E-01 2.50000000E-01 -2.50000000E-01 2.50000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 2.50000000E-01 2.50000000E-01 -2.50000000E-01 2.50000000E-01 5.00000000E-01 -2.50000000E-01 2.50000000E-01 -2.50000000E-01 -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 -2.50000000E-01 2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 -2.50000000E-01 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 5.00000000E-01 5.00000000E-01 -2.50000000E-01 5.00000000E-01 -2.50000000E-01 -2.50000000E-01 5.00000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 kpt3 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 -2.50000000E-01 -2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 0.00000000E+00 2.50000000E-01 0.00000000E+00 2.50000000E-01 2.50000000E-01 2.50000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 2.50000000E-01 2.50000000E-01 -2.50000000E-01 2.50000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 2.50000000E-01 2.50000000E-01 -2.50000000E-01 2.50000000E-01 5.00000000E-01 -2.50000000E-01 2.50000000E-01 -2.50000000E-01 -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 -2.50000000E-01 2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 -2.50000000E-01 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 5.00000000E-01 5.00000000E-01 -2.50000000E-01 5.00000000E-01 -2.50000000E-01 -2.50000000E-01 5.00000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 kpt4 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 -2.50000000E-01 -2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 0.00000000E+00 2.50000000E-01 0.00000000E+00 2.50000000E-01 2.50000000E-01 2.50000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 2.50000000E-01 2.50000000E-01 -2.50000000E-01 2.50000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 2.50000000E-01 2.50000000E-01 -2.50000000E-01 2.50000000E-01 5.00000000E-01 -2.50000000E-01 2.50000000E-01 -2.50000000E-01 -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 -2.50000000E-01 2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 -2.50000000E-01 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 5.00000000E-01 5.00000000E-01 -2.50000000E-01 5.00000000E-01 -2.50000000E-01 -2.50000000E-01 5.00000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 kpt5 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 -2.50000000E-01 -2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 0.00000000E+00 2.50000000E-01 0.00000000E+00 2.50000000E-01 2.50000000E-01 2.50000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 2.50000000E-01 2.50000000E-01 -2.50000000E-01 2.50000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 2.50000000E-01 2.50000000E-01 -2.50000000E-01 2.50000000E-01 5.00000000E-01 -2.50000000E-01 2.50000000E-01 -2.50000000E-01 -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 -2.50000000E-01 2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 -2.50000000E-01 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 5.00000000E-01 5.00000000E-01 -2.50000000E-01 5.00000000E-01 -2.50000000E-01 -2.50000000E-01 5.00000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 kpt6 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 -2.50000000E-01 -2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 0.00000000E+00 2.50000000E-01 0.00000000E+00 2.50000000E-01 2.50000000E-01 2.50000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 2.50000000E-01 2.50000000E-01 -2.50000000E-01 2.50000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 2.50000000E-01 2.50000000E-01 -2.50000000E-01 2.50000000E-01 5.00000000E-01 -2.50000000E-01 2.50000000E-01 -2.50000000E-01 -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 -2.50000000E-01 2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 -2.50000000E-01 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 5.00000000E-01 5.00000000E-01 -2.50000000E-01 5.00000000E-01 -2.50000000E-01 -2.50000000E-01 5.00000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 kpt7 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 -2.50000000E-01 -2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 0.00000000E+00 2.50000000E-01 0.00000000E+00 2.50000000E-01 2.50000000E-01 2.50000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 2.50000000E-01 2.50000000E-01 -2.50000000E-01 2.50000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 2.50000000E-01 2.50000000E-01 -2.50000000E-01 2.50000000E-01 5.00000000E-01 -2.50000000E-01 2.50000000E-01 -2.50000000E-01 -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 -2.50000000E-01 2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 -2.50000000E-01 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 5.00000000E-01 5.00000000E-01 -2.50000000E-01 5.00000000E-01 -2.50000000E-01 -2.50000000E-01 5.00000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 kpt8 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 -2.50000000E-01 -2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 0.00000000E+00 2.50000000E-01 0.00000000E+00 2.50000000E-01 2.50000000E-01 2.50000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 2.50000000E-01 2.50000000E-01 -2.50000000E-01 2.50000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 2.50000000E-01 2.50000000E-01 -2.50000000E-01 2.50000000E-01 5.00000000E-01 -2.50000000E-01 2.50000000E-01 -2.50000000E-01 -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 -2.50000000E-01 2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 -2.50000000E-01 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 5.00000000E-01 5.00000000E-01 -2.50000000E-01 5.00000000E-01 -2.50000000E-01 -2.50000000E-01 5.00000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 kpt9 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 -2.50000000E-01 -2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 0.00000000E+00 2.50000000E-01 0.00000000E+00 2.50000000E-01 2.50000000E-01 2.50000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 2.50000000E-01 2.50000000E-01 -2.50000000E-01 2.50000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 2.50000000E-01 2.50000000E-01 -2.50000000E-01 2.50000000E-01 5.00000000E-01 -2.50000000E-01 2.50000000E-01 -2.50000000E-01 -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 -2.50000000E-01 2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 -2.50000000E-01 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 5.00000000E-01 5.00000000E-01 -2.50000000E-01 5.00000000E-01 -2.50000000E-01 -2.50000000E-01 5.00000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 kpt10 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 -2.50000000E-01 -2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 0.00000000E+00 2.50000000E-01 0.00000000E+00 2.50000000E-01 2.50000000E-01 2.50000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 2.50000000E-01 2.50000000E-01 -2.50000000E-01 2.50000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 2.50000000E-01 2.50000000E-01 -2.50000000E-01 2.50000000E-01 5.00000000E-01 -2.50000000E-01 2.50000000E-01 -2.50000000E-01 -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 -2.50000000E-01 2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 -2.50000000E-01 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 5.00000000E-01 5.00000000E-01 -2.50000000E-01 5.00000000E-01 -2.50000000E-01 -2.50000000E-01 5.00000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 kpt11 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 -2.50000000E-01 -2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 0.00000000E+00 2.50000000E-01 0.00000000E+00 2.50000000E-01 2.50000000E-01 2.50000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 2.50000000E-01 2.50000000E-01 -2.50000000E-01 2.50000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 2.50000000E-01 2.50000000E-01 -2.50000000E-01 2.50000000E-01 5.00000000E-01 -2.50000000E-01 2.50000000E-01 -2.50000000E-01 -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 -2.50000000E-01 2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 -2.50000000E-01 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 5.00000000E-01 5.00000000E-01 -2.50000000E-01 5.00000000E-01 -2.50000000E-01 -2.50000000E-01 5.00000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 kpt12 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 -2.50000000E-01 -2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 0.00000000E+00 2.50000000E-01 0.00000000E+00 2.50000000E-01 2.50000000E-01 2.50000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 2.50000000E-01 2.50000000E-01 -2.50000000E-01 2.50000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 2.50000000E-01 2.50000000E-01 -2.50000000E-01 2.50000000E-01 5.00000000E-01 -2.50000000E-01 2.50000000E-01 -2.50000000E-01 -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 -2.50000000E-01 2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 -2.50000000E-01 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 5.00000000E-01 5.00000000E-01 -2.50000000E-01 5.00000000E-01 -2.50000000E-01 -2.50000000E-01 5.00000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 outvar_i_n : Printing only first 50 k-points. kptopt1 1 kptopt2 3 kptopt3 3 kptopt4 3 kptopt5 3 kptopt6 3 kptopt7 3 kptopt8 3 kptopt9 3 kptopt10 3 kptopt11 3 kptopt12 3 kptrlatt 4 0 0 0 4 0 0 0 4 kptrlen 2.23048155E+01 P mkmem1 12 P mkmem2 64 P mkmem3 64 P mkmem4 64 P mkmem5 64 P mkmem6 64 P mkmem7 64 P mkmem8 64 P mkmem9 64 P mkmem10 64 P mkmem11 64 P mkmem12 64 P mkqmem1 12 P mkqmem2 64 P mkqmem3 64 P mkqmem4 64 P mkqmem5 64 P mkqmem6 64 P mkqmem7 64 P mkqmem8 64 P mkqmem9 64 P mkqmem10 64 P mkqmem11 64 P mkqmem12 64 P mk1mem1 12 P mk1mem2 64 P mk1mem3 64 P mk1mem4 64 P mk1mem5 64 P mk1mem6 64 P mk1mem7 64 P mk1mem8 64 P mk1mem9 64 P mk1mem10 64 P mk1mem11 64 P mk1mem12 64 natom 2 nband1 10 nband2 10 nband3 10 nband4 10 nband5 10 nband6 10 nband7 10 nband8 10 nband9 10 nband10 10 nband11 10 nband12 10 nbdbuf 2 ndtset 12 ngfft 10 10 16 nkpt1 12 nkpt2 64 nkpt3 64 nkpt4 64 nkpt5 64 nkpt6 64 nkpt7 64 nkpt8 64 nkpt9 64 nkpt10 64 nkpt11 64 nkpt12 64 nline1 8 nline2 8 nline3 8 nline4 8 nline5 8 nline6 8 nline7 1 nline8 1 nline9 1 nline10 1 nline11 1 nline12 1 nqpt1 0 nqpt2 1 nqpt3 1 nqpt4 1 nqpt5 1 nqpt6 1 nqpt7 0 nqpt8 1 nqpt9 1 nqpt10 1 nqpt11 1 nqpt12 1 nstep1 100 nstep2 100 nstep3 100 nstep4 100 nstep5 100 nstep6 100 nstep7 1 nstep8 1 nstep9 1 nstep10 1 nstep11 1 nstep12 1 nsym 24 ntypat 1 occ1 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 1.644013 0.000000 0.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 0.922330 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 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0.00000000E+00 0.00000000E+00 qpt8 0.00000000E+00 0.00000000E+00 0.00000000E+00 qpt9 5.00000000E-01 0.00000000E+00 0.00000000E+00 qpt10 0.00000000E+00 0.00000000E+00 5.00000000E-01 qpt11 5.00000000E-01 0.00000000E+00 5.00000000E-01 qpt12 0.00000000E+00 0.00000000E+00 0.00000000E+00 rfelfd1 0 rfelfd2 0 rfelfd3 0 rfelfd4 0 rfelfd5 0 rfelfd6 2 rfelfd7 0 rfelfd8 0 rfelfd9 0 rfelfd10 0 rfelfd11 0 rfelfd12 2 rfphon1 0 rfphon2 1 rfphon3 1 rfphon4 1 rfphon5 1 rfphon6 0 rfphon7 0 rfphon8 1 rfphon9 1 rfphon10 1 rfphon11 1 rfphon12 0 rprim 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 -5.0000000000E-01 8.6602540378E-01 0.0000000000E+00 6.1232339957E-17 1.0605752387E-16 1.0000000000E+00 spgroup 194 strten1 -3.5695747658E-03 -3.5695747658E-03 -4.1277013683E-03 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 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 strten7 -3.5695743594E-03 -3.5695743594E-03 -4.1277025781E-03 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1 0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1 1 1 0 -1 0 0 0 0 1 -1 -1 0 1 0 0 0 0 -1 -1 0 0 1 1 0 0 0 1 1 0 0 -1 -1 0 0 0 -1 0 1 0 -1 -1 0 0 0 1 0 -1 0 1 1 0 0 0 -1 -1 -1 0 0 1 0 0 0 1 1 1 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1 -1 -1 0 1 0 0 0 0 1 1 1 0 -1 0 0 0 0 -1 1 0 0 -1 -1 0 0 0 1 -1 0 0 1 1 0 0 0 -1 0 -1 0 1 1 0 0 0 1 0 1 0 -1 -1 0 0 0 -1 1 1 0 0 -1 0 0 0 1 -1 -1 0 0 1 0 0 0 -1 tnons 0.0000000 0.0000000 0.0000000 0.3333333 -0.3333333 0.5000000 0.3333333 -0.3333333 0.5000000 0.0000000 0.0000000 0.0000000 0.3333333 -0.3333333 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.3333333 -0.3333333 0.5000000 0.0000000 0.0000000 0.0000000 0.3333333 -0.3333333 0.5000000 0.3333333 -0.3333333 0.5000000 0.0000000 0.0000000 0.0000000 0.3333333 -0.3333333 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.3333333 -0.3333333 0.5000000 0.0000000 0.0000000 0.0000000 0.3333333 -0.3333333 0.5000000 0.3333333 -0.3333333 0.5000000 0.0000000 0.0000000 0.0000000 0.3333333 -0.3333333 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.3333333 -0.3333333 0.5000000 tolvrs1 0.00000000E+00 tolvrs2 1.00000000E-08 tolvrs3 1.00000000E-08 tolvrs4 1.00000000E-08 tolvrs5 1.00000000E-08 tolvrs6 0.00000000E+00 tolvrs7 0.00000000E+00 tolvrs8 0.00000000E+00 tolvrs9 0.00000000E+00 tolvrs10 0.00000000E+00 tolvrs11 0.00000000E+00 tolvrs12 0.00000000E+00 tolwfr1 1.00000000E-14 tolwfr2 0.00000000E+00 tolwfr3 0.00000000E+00 tolwfr4 0.00000000E+00 tolwfr5 0.00000000E+00 tolwfr6 1.00000000E-14 tolwfr7 1.00000000E-14 tolwfr8 1.00000000E-14 tolwfr9 1.00000000E-14 tolwfr10 1.00000000E-14 tolwfr11 1.00000000E-14 tolwfr12 1.00000000E-14 tsmear 1.00000000E-03 Hartree typat 1 1 wtk1 0.01563 0.09375 0.04688 0.09375 0.03125 0.18750 0.09375 0.18750 0.01563 0.09375 0.04688 0.09375 wtk2 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 wtk3 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 wtk4 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 wtk5 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 wtk6 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 wtk7 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 wtk8 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 wtk9 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 wtk10 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 wtk11 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 wtk12 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 outvars : Printing only first 50 k-points. xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 6.1345584130E-16 1.7036451743E+00 2.3427500000E+00 xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.1592635347E-15 3.2194228071E+00 4.4271558978E+00 xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 3.3333333333E-01 6.6666666667E-01 5.0000000000E-01 znucl 22.00000 ================================================================================ - 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] 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. [2] 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. [3] ABINIT : First-principles approach of materials and nanosystem properties. X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval, D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet, M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf, M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger Computer Phys. Comm. 180, 2582-2615 (2009). Comment : the third generic paper describing the ABINIT project. Note that a version of this paper, that is not formatted for Computer Phys. Comm. is available at https://www.abinit.org/about/ABINIT_CPC_v10.pdf . The licence allows the authors to put it on the Web. [4] A brief introduction to the ABINIT software package. X. Gonze, G.-M. Rignanese, M. Verstraete, J.-M. Beuken, Y. Pouillon, R. Caracas, F. Jollet, M. Torrent, G. Zerah, M. Mikami, Ph. Ghosez, M. Veithen, J.-Y. Raty, V. Olevano, F. Bruneval, L. Reining, R. Godby, G. Onida, D.R. Hamann, and D.C. Allan. Z. Kristallogr. 220, 558-562 (2005). Comment : the second generic paper describing the ABINIT project. Note that this paper should be cited especially if you are using the GW part of ABINIT, as several authors of this part are not in the list of authors of the first or third paper. The .pdf of the latter paper is available at https://www.abinit.org/about/zfk_0505-06_558-562.pdf. Note that it should not redistributed (Copyright by Oldenburg Wissenshaftverlag, the licence allows the authors to put it on the Web). And optionally : [5] First-principles computation of material properties : the ABINIT software project. X. Gonze, J.-M. Beuken, R. Caracas, F. Detraux, M. Fuchs, G.-M. Rignanese, L. Sindic, M. Verstraete, G. Zerah, F. Jollet, M. Torrent, A. Roy, M. Mikami, Ph. Ghosez, J.-Y. Raty, D.C. Allan. Computational Materials Science 25, 478-492 (2002). http://dx.doi.org/10.1016/S0927-0256(02)00325-7 Comment : the original paper describing the ABINIT project. - - Proc. 0 individual time (sec): cpu= 41.0 wall= 41.5 ================================================================================ Calculation completed. .Delivered 2119 WARNINGs and 0 COMMENTs to log file. +Overall time at end (sec) : cpu= 41.0 wall= 41.5