.Version 9.4.0 of ABINIT .(MPI version, prepared for a x86_64_linux_intel19.1 computer) .Copyright (C) 1998-2021 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 : Tue 4 May 2021. - ( at 20h46 ) - input file -> tdmft_5.abi - output file -> tdmft_5.abo - root for input files -> tdmft_5i - root for output files -> tdmft_5o - inpspheads : Reading pseudopotential header in XML form from - ../../../Psps_for_tests/Pseudodojo_paw_pw_standard/V.xml - inpspheads : Reading pseudopotential header in XML form from - ../../../Psps_for_tests/Pseudodojo_paw_pw_standard/Sr.xml - inpspheads : Reading pseudopotential header in XML form from - ../../../Psps_for_tests/Pseudodojo_paw_pw_standard/O.xml DATASET 3 : space group Pm -3 m (#221); Bravais cP (primitive cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 3. intxc = 0 ionmov = 0 iscf = -2 lmnmax = 18 lnmax = 6 mgfft = 30 mpssoang = 3 mqgrid = 3001 natom = 5 nloc_mem = 2 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 1 ntypat = 3 occopt = 3 xclevel = 1 - mband = 30 mffmem = 1 mkmem = 8 mpw = 1659 nfft = 27000 nkpt = 261 Pmy_natom= 1 PAW method is used; the additional fine FFT grid is defined by: mgfftf= 54 nfftf = 157464 ================================================================================ P This job should need less than 41.619 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 198.213 Mbytes ; DEN or POT disk file : 1.203 Mbytes. ================================================================================ -------------------------------------------------------------------------------- ------------- Echo of variables that govern the present computation ------------ -------------------------------------------------------------------------------- - - outvars: echo of selected default values - iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 10 - - outvars: echo of global parameters not present in the input file - max_nthreads = 0 - -outvars: echo values of preprocessed input variables -------- acell 7.2605000000E+00 7.2605000000E+00 7.2605000000E+00 Bohr amu 5.09415000E+01 8.76200000E+01 1.59994000E+01 dmatpuopt 1 dmftbandf 23 dmftbandi 21 dmft_iter 10 dmft_mxsf 8.0000000000E-01 dmft_nwli 100000 dmft_nwlo 1600 dmft_rslf 1 ecut 2.00000000E+01 Hartree - fftalg 512 f4of2_sla 0.00000000E+00 0.00000000E+00 0.00000000E+00 getden 1 iatsph3 1 2 3 4 5 iscf -2 istwfk 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ixc -1012 jdtset 3 kpt 5.00000000E-01 5.00000000E-01 5.00000000E-01 4.94444444E-01 4.94444444E-01 4.94444444E-01 4.88888889E-01 4.88888889E-01 4.88888889E-01 4.83333333E-01 4.83333333E-01 4.83333333E-01 4.77777778E-01 4.77777778E-01 4.77777778E-01 4.72222222E-01 4.72222222E-01 4.72222222E-01 4.66666667E-01 4.66666667E-01 4.66666667E-01 4.61111111E-01 4.61111111E-01 4.61111111E-01 4.55555556E-01 4.55555556E-01 4.55555556E-01 4.50000000E-01 4.50000000E-01 4.50000000E-01 4.44444444E-01 4.44444444E-01 4.44444444E-01 4.38888889E-01 4.38888889E-01 4.38888889E-01 4.33333333E-01 4.33333333E-01 4.33333333E-01 4.27777778E-01 4.27777778E-01 4.27777778E-01 4.22222222E-01 4.22222222E-01 4.22222222E-01 4.16666667E-01 4.16666667E-01 4.16666667E-01 4.11111111E-01 4.11111111E-01 4.11111111E-01 4.05555556E-01 4.05555556E-01 4.05555556E-01 4.00000000E-01 4.00000000E-01 4.00000000E-01 3.94444444E-01 3.94444444E-01 3.94444444E-01 3.88888889E-01 3.88888889E-01 3.88888889E-01 3.83333333E-01 3.83333333E-01 3.83333333E-01 3.77777778E-01 3.77777778E-01 3.77777778E-01 3.72222222E-01 3.72222222E-01 3.72222222E-01 3.66666667E-01 3.66666667E-01 3.66666667E-01 3.61111111E-01 3.61111111E-01 3.61111111E-01 3.55555556E-01 3.55555556E-01 3.55555556E-01 3.50000000E-01 3.50000000E-01 3.50000000E-01 3.44444444E-01 3.44444444E-01 3.44444444E-01 3.38888889E-01 3.38888889E-01 3.38888889E-01 3.33333333E-01 3.33333333E-01 3.33333333E-01 3.27777778E-01 3.27777778E-01 3.27777778E-01 3.22222222E-01 3.22222222E-01 3.22222222E-01 3.16666667E-01 3.16666667E-01 3.16666667E-01 3.11111111E-01 3.11111111E-01 3.11111111E-01 3.05555556E-01 3.05555556E-01 3.05555556E-01 3.00000000E-01 3.00000000E-01 3.00000000E-01 2.94444444E-01 2.94444444E-01 2.94444444E-01 2.88888889E-01 2.88888889E-01 2.88888889E-01 2.83333333E-01 2.83333333E-01 2.83333333E-01 2.77777778E-01 2.77777778E-01 2.77777778E-01 2.72222222E-01 2.72222222E-01 2.72222222E-01 2.66666667E-01 2.66666667E-01 2.66666667E-01 2.61111111E-01 2.61111111E-01 2.61111111E-01 2.55555556E-01 2.55555556E-01 2.55555556E-01 2.50000000E-01 2.50000000E-01 2.50000000E-01 2.44444444E-01 2.44444444E-01 2.44444444E-01 2.38888889E-01 2.38888889E-01 2.38888889E-01 2.33333333E-01 2.33333333E-01 2.33333333E-01 2.27777778E-01 2.27777778E-01 2.27777778E-01 2.22222222E-01 2.22222222E-01 2.22222222E-01 2.16666667E-01 2.16666667E-01 2.16666667E-01 2.11111111E-01 2.11111111E-01 2.11111111E-01 2.05555556E-01 2.05555556E-01 2.05555556E-01 2.00000000E-01 2.00000000E-01 2.00000000E-01 1.94444444E-01 1.94444444E-01 1.94444444E-01 1.88888889E-01 1.88888889E-01 1.88888889E-01 1.83333333E-01 1.83333333E-01 1.83333333E-01 1.77777778E-01 1.77777778E-01 1.77777778E-01 1.72222222E-01 1.72222222E-01 1.72222222E-01 1.66666667E-01 1.66666667E-01 1.66666667E-01 1.61111111E-01 1.61111111E-01 1.61111111E-01 1.55555556E-01 1.55555556E-01 1.55555556E-01 1.50000000E-01 1.50000000E-01 1.50000000E-01 1.44444444E-01 1.44444444E-01 1.44444444E-01 1.38888889E-01 1.38888889E-01 1.38888889E-01 1.33333333E-01 1.33333333E-01 1.33333333E-01 1.27777778E-01 1.27777778E-01 1.27777778E-01 1.22222222E-01 1.22222222E-01 1.22222222E-01 1.16666667E-01 1.16666667E-01 1.16666667E-01 1.11111111E-01 1.11111111E-01 1.11111111E-01 1.05555556E-01 1.05555556E-01 1.05555556E-01 1.00000000E-01 1.00000000E-01 1.00000000E-01 9.44444444E-02 9.44444444E-02 9.44444444E-02 8.88888889E-02 8.88888889E-02 8.88888889E-02 8.33333333E-02 8.33333333E-02 8.33333333E-02 7.77777778E-02 7.77777778E-02 7.77777778E-02 7.22222222E-02 7.22222222E-02 7.22222222E-02 6.66666667E-02 6.66666667E-02 6.66666667E-02 6.11111111E-02 6.11111111E-02 6.11111111E-02 5.55555556E-02 5.55555556E-02 5.55555556E-02 5.00000000E-02 5.00000000E-02 5.00000000E-02 4.44444444E-02 4.44444444E-02 4.44444444E-02 3.88888889E-02 3.88888889E-02 3.88888889E-02 3.33333333E-02 3.33333333E-02 3.33333333E-02 2.77777778E-02 2.77777778E-02 2.77777778E-02 2.22222222E-02 2.22222222E-02 2.22222222E-02 1.66666667E-02 1.66666667E-02 1.66666667E-02 1.11111111E-02 1.11111111E-02 1.11111111E-02 5.55555556E-03 5.55555556E-03 5.55555556E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E-02 0.00000000E+00 0.00000000E+00 2.00000000E-02 0.00000000E+00 0.00000000E+00 3.00000000E-02 0.00000000E+00 0.00000000E+00 4.00000000E-02 0.00000000E+00 0.00000000E+00 5.00000000E-02 0.00000000E+00 0.00000000E+00 6.00000000E-02 0.00000000E+00 0.00000000E+00 7.00000000E-02 0.00000000E+00 0.00000000E+00 8.00000000E-02 0.00000000E+00 0.00000000E+00 9.00000000E-02 0.00000000E+00 0.00000000E+00 1.00000000E-01 0.00000000E+00 0.00000000E+00 1.10000000E-01 0.00000000E+00 0.00000000E+00 1.20000000E-01 0.00000000E+00 0.00000000E+00 1.30000000E-01 0.00000000E+00 0.00000000E+00 1.40000000E-01 0.00000000E+00 0.00000000E+00 1.50000000E-01 0.00000000E+00 0.00000000E+00 1.60000000E-01 0.00000000E+00 0.00000000E+00 1.70000000E-01 0.00000000E+00 0.00000000E+00 1.80000000E-01 0.00000000E+00 0.00000000E+00 1.90000000E-01 0.00000000E+00 0.00000000E+00 2.00000000E-01 0.00000000E+00 0.00000000E+00 2.10000000E-01 0.00000000E+00 0.00000000E+00 2.20000000E-01 0.00000000E+00 0.00000000E+00 2.30000000E-01 0.00000000E+00 0.00000000E+00 2.40000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 2.60000000E-01 0.00000000E+00 0.00000000E+00 2.70000000E-01 0.00000000E+00 0.00000000E+00 2.80000000E-01 0.00000000E+00 0.00000000E+00 2.90000000E-01 0.00000000E+00 0.00000000E+00 3.00000000E-01 0.00000000E+00 0.00000000E+00 3.10000000E-01 0.00000000E+00 0.00000000E+00 3.20000000E-01 0.00000000E+00 0.00000000E+00 3.30000000E-01 0.00000000E+00 0.00000000E+00 3.40000000E-01 0.00000000E+00 0.00000000E+00 3.50000000E-01 0.00000000E+00 0.00000000E+00 3.60000000E-01 0.00000000E+00 0.00000000E+00 3.70000000E-01 0.00000000E+00 0.00000000E+00 3.80000000E-01 0.00000000E+00 0.00000000E+00 3.90000000E-01 0.00000000E+00 0.00000000E+00 4.00000000E-01 0.00000000E+00 0.00000000E+00 4.10000000E-01 0.00000000E+00 0.00000000E+00 4.20000000E-01 0.00000000E+00 0.00000000E+00 4.30000000E-01 0.00000000E+00 0.00000000E+00 4.40000000E-01 0.00000000E+00 0.00000000E+00 4.50000000E-01 0.00000000E+00 0.00000000E+00 4.60000000E-01 0.00000000E+00 0.00000000E+00 4.70000000E-01 0.00000000E+00 0.00000000E+00 4.80000000E-01 0.00000000E+00 0.00000000E+00 4.90000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 1.00000000E-02 0.00000000E+00 5.00000000E-01 2.00000000E-02 0.00000000E+00 5.00000000E-01 3.00000000E-02 0.00000000E+00 5.00000000E-01 4.00000000E-02 0.00000000E+00 5.00000000E-01 5.00000000E-02 0.00000000E+00 5.00000000E-01 6.00000000E-02 0.00000000E+00 5.00000000E-01 7.00000000E-02 0.00000000E+00 5.00000000E-01 8.00000000E-02 0.00000000E+00 5.00000000E-01 9.00000000E-02 0.00000000E+00 5.00000000E-01 1.00000000E-01 0.00000000E+00 5.00000000E-01 1.10000000E-01 0.00000000E+00 5.00000000E-01 1.20000000E-01 0.00000000E+00 5.00000000E-01 1.30000000E-01 0.00000000E+00 5.00000000E-01 1.40000000E-01 0.00000000E+00 5.00000000E-01 1.50000000E-01 0.00000000E+00 5.00000000E-01 1.60000000E-01 0.00000000E+00 5.00000000E-01 1.70000000E-01 0.00000000E+00 5.00000000E-01 1.80000000E-01 0.00000000E+00 5.00000000E-01 1.90000000E-01 0.00000000E+00 5.00000000E-01 2.00000000E-01 0.00000000E+00 5.00000000E-01 2.10000000E-01 0.00000000E+00 5.00000000E-01 2.20000000E-01 0.00000000E+00 5.00000000E-01 2.30000000E-01 0.00000000E+00 5.00000000E-01 2.40000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 2.60000000E-01 0.00000000E+00 5.00000000E-01 2.70000000E-01 0.00000000E+00 5.00000000E-01 2.80000000E-01 0.00000000E+00 5.00000000E-01 2.90000000E-01 0.00000000E+00 5.00000000E-01 3.00000000E-01 0.00000000E+00 5.00000000E-01 3.10000000E-01 0.00000000E+00 5.00000000E-01 3.20000000E-01 0.00000000E+00 5.00000000E-01 3.30000000E-01 0.00000000E+00 5.00000000E-01 3.40000000E-01 0.00000000E+00 5.00000000E-01 3.50000000E-01 0.00000000E+00 5.00000000E-01 3.60000000E-01 0.00000000E+00 5.00000000E-01 3.70000000E-01 0.00000000E+00 5.00000000E-01 3.80000000E-01 0.00000000E+00 5.00000000E-01 3.90000000E-01 0.00000000E+00 5.00000000E-01 4.00000000E-01 0.00000000E+00 5.00000000E-01 4.10000000E-01 0.00000000E+00 5.00000000E-01 4.20000000E-01 0.00000000E+00 5.00000000E-01 4.30000000E-01 0.00000000E+00 5.00000000E-01 4.40000000E-01 0.00000000E+00 5.00000000E-01 4.50000000E-01 0.00000000E+00 5.00000000E-01 4.60000000E-01 0.00000000E+00 5.00000000E-01 4.70000000E-01 0.00000000E+00 5.00000000E-01 4.80000000E-01 0.00000000E+00 5.00000000E-01 4.90000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 4.92857143E-01 4.92857143E-01 0.00000000E+00 4.85714286E-01 4.85714286E-01 0.00000000E+00 4.78571429E-01 4.78571429E-01 0.00000000E+00 4.71428571E-01 4.71428571E-01 0.00000000E+00 4.64285714E-01 4.64285714E-01 0.00000000E+00 4.57142857E-01 4.57142857E-01 0.00000000E+00 4.50000000E-01 4.50000000E-01 0.00000000E+00 4.42857143E-01 4.42857143E-01 0.00000000E+00 4.35714286E-01 4.35714286E-01 0.00000000E+00 4.28571429E-01 4.28571429E-01 0.00000000E+00 4.21428571E-01 4.21428571E-01 0.00000000E+00 4.14285714E-01 4.14285714E-01 0.00000000E+00 4.07142857E-01 4.07142857E-01 0.00000000E+00 4.00000000E-01 4.00000000E-01 0.00000000E+00 3.92857143E-01 3.92857143E-01 0.00000000E+00 3.85714286E-01 3.85714286E-01 0.00000000E+00 3.78571429E-01 3.78571429E-01 0.00000000E+00 3.71428571E-01 3.71428571E-01 0.00000000E+00 3.64285714E-01 3.64285714E-01 0.00000000E+00 3.57142857E-01 3.57142857E-01 0.00000000E+00 3.50000000E-01 3.50000000E-01 0.00000000E+00 3.42857143E-01 3.42857143E-01 0.00000000E+00 3.35714286E-01 3.35714286E-01 0.00000000E+00 3.28571429E-01 3.28571429E-01 0.00000000E+00 3.21428571E-01 3.21428571E-01 0.00000000E+00 3.14285714E-01 3.14285714E-01 0.00000000E+00 3.07142857E-01 3.07142857E-01 0.00000000E+00 3.00000000E-01 3.00000000E-01 0.00000000E+00 2.92857143E-01 2.92857143E-01 0.00000000E+00 2.85714286E-01 2.85714286E-01 0.00000000E+00 2.78571429E-01 2.78571429E-01 0.00000000E+00 2.71428571E-01 2.71428571E-01 0.00000000E+00 2.64285714E-01 2.64285714E-01 0.00000000E+00 2.57142857E-01 2.57142857E-01 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 2.42857143E-01 2.42857143E-01 0.00000000E+00 2.35714286E-01 2.35714286E-01 0.00000000E+00 2.28571429E-01 2.28571429E-01 0.00000000E+00 2.21428571E-01 2.21428571E-01 0.00000000E+00 2.14285714E-01 2.14285714E-01 0.00000000E+00 2.07142857E-01 2.07142857E-01 0.00000000E+00 2.00000000E-01 2.00000000E-01 0.00000000E+00 1.92857143E-01 1.92857143E-01 0.00000000E+00 1.85714286E-01 1.85714286E-01 0.00000000E+00 1.78571429E-01 1.78571429E-01 0.00000000E+00 1.71428571E-01 1.71428571E-01 0.00000000E+00 1.64285714E-01 1.64285714E-01 0.00000000E+00 1.57142857E-01 1.57142857E-01 0.00000000E+00 1.50000000E-01 1.50000000E-01 0.00000000E+00 1.42857143E-01 1.42857143E-01 0.00000000E+00 1.35714286E-01 1.35714286E-01 0.00000000E+00 1.28571429E-01 1.28571429E-01 0.00000000E+00 1.21428571E-01 1.21428571E-01 0.00000000E+00 1.14285714E-01 1.14285714E-01 0.00000000E+00 1.07142857E-01 1.07142857E-01 0.00000000E+00 1.00000000E-01 1.00000000E-01 0.00000000E+00 9.28571429E-02 9.28571429E-02 0.00000000E+00 8.57142857E-02 8.57142857E-02 0.00000000E+00 7.85714286E-02 7.85714286E-02 0.00000000E+00 7.14285714E-02 7.14285714E-02 0.00000000E+00 6.42857143E-02 6.42857143E-02 0.00000000E+00 5.71428571E-02 5.71428571E-02 0.00000000E+00 5.00000000E-02 5.00000000E-02 0.00000000E+00 4.28571429E-02 4.28571429E-02 0.00000000E+00 3.57142857E-02 3.57142857E-02 0.00000000E+00 2.85714286E-02 2.85714286E-02 0.00000000E+00 2.14285714E-02 2.14285714E-02 0.00000000E+00 1.42857143E-02 1.42857143E-02 0.00000000E+00 7.14285714E-03 7.14285714E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kptopt -4 kssform 3 lpawu 2 -1 -1 P mkmem 8 natom 5 natsph 5 nband 30 nbandkss 30 nbdbuf 2 ndtset 1 ngfft 30 30 30 ngfftdg 54 54 54 nkpt 261 nsym 48 ntypat 3 occopt 3 optforces 0 pawecutdg 6.00000000E+01 Hartree pawfatbnd 1 pawprtvol 3 plowan_bandi 21 plowan_bandf 23 plowan_compute 1 plowan_natom 1 plowan_nt 1 plowan_realspace 1 plowan_it3 0 0 0 plowan_iatom3 1 plowan_nbl3 1 plowan_lcalc3 2 plowan_projcalc3 -2 prtvol 4 shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01 spgroup 221 symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1 0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1 1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 -1 -1 0 0 0 1 0 0 0 1 1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1 1 0 0 0 1 0 1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 -1 0 1 0 1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 0 1 0 0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1 1 0 0 0 1 0 0 0 1 -1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0 0 0 1 1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1 0 1 0 -1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1 0 1 0 1 0 0 tolwfr 1.00000000E-12 tsmear 3.80017850E-03 Hartree typat 1 2 3 3 3 usepawu 10 useylm 1 xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.9210455615E+00 1.9210455615E+00 1.9210455615E+00 1.9210455615E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.9210455615E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.9210455615E+00 xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 3.6302500000E+00 3.6302500000E+00 3.6302500000E+00 3.6302500000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 3.6302500000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 3.6302500000E+00 xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 5.0000000000E-01 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 5.0000000000E-01 znucl 23.00000 38.00000 8.00000 ================================================================================ chkinp: Checking input parameters for consistency, jdtset= 3. ================================================================================ == DATASET 3 ================================================================== - mpi_nproc: 36, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 3, } dimensions: {natom: 5, nkpt: 261, mband: 30, nsppol: 1, nspinor: 1, nspden: 1, mpw: 1659, } cutoff_energies: {ecut: 20.0, pawecutdg: 60.0, } electrons: {nelect: 4.10000000E+01, charge: 0.00000000E+00, occopt: 3.00000000E+00, tsmear: 3.80017850E-03, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, } ... mkfilename : getden/=0, take file _DEN from output of DATASET 1. Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 7.2605000 0.0000000 0.0000000 G(1)= 0.1377316 0.0000000 0.0000000 R(2)= 0.0000000 7.2605000 0.0000000 G(2)= 0.0000000 0.1377316 0.0000000 R(3)= 0.0000000 0.0000000 7.2605000 G(3)= 0.0000000 0.0000000 0.1377316 Unit cell volume ucvol= 3.8273624E+02 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees Coarse grid specifications (used for wave-functions): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30 ecut(hartree)= 20.000 => boxcut(ratio)= 2.05246 Fine grid specifications (used for densities): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 54 54 54 ecut(hartree)= 60.000 => boxcut(ratio)= 2.13298 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is ../../../Psps_for_tests/Pseudodojo_paw_pw_standard/V.xml - pspatm: opening atomic psp file ../../../Psps_for_tests/Pseudodojo_paw_pw_standard/V.xml - pspatm : Reading pseudopotential header in XML form from ../../../Psps_for_tests/Pseudodojo_paw_pw_standard/V.xml Pseudopotential format is: paw10 basis_size (lnmax)= 6 (lmn_size= 18), orbitals= 0 0 1 1 2 2 Spheres core radius: rc_sph= 2.20000000 1 radial meshes are used: - mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 910 , AA= 0.60796E-03 BB= 0.13983E-01 Shapefunction is BESSEL type: shapef(r,l)=aa(1,l)*jl(q(1,l)*r)+aa(2,l)*jl(q(2,l)*r) Radius for shape functions = 2.02290427 mmax= 910 Radial grid used for partial waves is grid 1 Radial grid used for projectors is grid 1 Radial grid used for (t)core density is grid 1 Radial grid used for Vloc is grid 1 Radial grid used for pseudo valence density is grid 1 Mesh size for Vloc has been set to 744 to avoid numerical noise. Compensation charge density is not taken into account in XC energy/potential pspatm: atomic psp has been read and splines computed - pspini: atom type 2 psp file is ../../../Psps_for_tests/Pseudodojo_paw_pw_standard/Sr.xml - pspatm: opening atomic psp file ../../../Psps_for_tests/Pseudodojo_paw_pw_standard/Sr.xml - pspatm : Reading pseudopotential header in XML form from ../../../Psps_for_tests/Pseudodojo_paw_pw_standard/Sr.xml Pseudopotential format is: paw10 basis_size (lnmax)= 6 (lmn_size= 18), orbitals= 0 0 1 1 2 2 Spheres core radius: rc_sph= 2.20669967 1 radial meshes are used: - mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=1500 , AA= 0.22443E-03 BB= 0.85283E-02 Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2 Radius for shape functions = 1.81361893 mmax= 1500 Radial grid used for partial waves is grid 1 Radial grid used for projectors is grid 1 Radial grid used for (t)core density is grid 1 Radial grid used for Vloc is grid 1 Radial grid used for pseudo valence density is grid 1 Mesh size for Vloc has been set to 1337 to avoid numerical noise. Compensation charge density is not taken into account in XC energy/potential pspatm: atomic psp has been read and splines computed - pspini: atom type 3 psp file is ../../../Psps_for_tests/Pseudodojo_paw_pw_standard/O.xml - pspatm: opening atomic psp file ../../../Psps_for_tests/Pseudodojo_paw_pw_standard/O.xml - pspatm : Reading pseudopotential header in XML form from ../../../Psps_for_tests/Pseudodojo_paw_pw_standard/O.xml Pseudopotential format is: paw10 basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1 Spheres core radius: rc_sph= 1.41465230 1 radial meshes are used: - mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=2001 , AA= 0.72565E-03 BB= 0.58052E-02 Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2 Radius for shape functions = 1.20231231 mmax= 2001 Radial grid used for partial waves is grid 1 Radial grid used for projectors is grid 1 Radial grid used for (t)core density is grid 1 Radial grid used for Vloc is grid 1 Radial grid used for pseudo valence density is grid 1 Mesh size for Vloc has been set to 1762 to avoid numerical noise. Compensation charge density is not taken into account in XC energy/potential pspatm: atomic psp has been read and splines computed -------------------------------------------------------------------------------- P newkpt: treating 30 bands with npw= 1640 for ikpt= 1 by node 0 P newkpt: treating 30 bands with npw= 1640 for ikpt= 2 by node 0 P newkpt: treating 30 bands with npw= 1640 for ikpt= 3 by node 0 P newkpt: treating 30 bands with npw= 1640 for ikpt= 4 by node 0 P newkpt: treating 30 bands with npw= 1640 for ikpt= 5 by node 0 P newkpt: treating 30 bands with npw= 1637 for ikpt= 6 by node 0 P newkpt: treating 30 bands with npw= 1631 for ikpt= 7 by node 0 P newkpt: treating 30 bands with npw= 1625 for ikpt= 8 by node 0 P newkpt: treating 30 bands with npw= 1625 for ikpt= 9 by node 1 P newkpt: treating 30 bands with npw= 1625 for ikpt= 10 by node 1 P newkpt: treating 30 bands with npw= 1628 for ikpt= 11 by node 1 P newkpt: treating 30 bands with npw= 1628 for ikpt= 12 by node 1 P newkpt: treating 30 bands with npw= 1634 for ikpt= 13 by node 1 P newkpt: treating 30 bands with npw= 1640 for ikpt= 14 by node 1 P newkpt: treating 30 bands with npw= 1640 for ikpt= 15 by node 1 P newkpt: treating 30 bands with npw= 1640 for ikpt= 16 by node 1 P newkpt: treating 30 bands with npw= 1640 for ikpt= 17 by node 2 P newkpt: treating 30 bands with npw= 1634 for ikpt= 18 by node 2 P newkpt: treating 30 bands with npw= 1634 for ikpt= 19 by node 2 P newkpt: treating 30 bands with npw= 1640 for ikpt= 20 by node 2 P newkpt: treating 30 bands with npw= 1640 for ikpt= 21 by node 2 P newkpt: treating 30 bands with npw= 1640 for ikpt= 22 by node 2 P newkpt: treating 30 bands with npw= 1640 for ikpt= 23 by node 2 P newkpt: treating 30 bands with npw= 1628 for ikpt= 24 by node 2 P newkpt: treating 30 bands with npw= 1628 for ikpt= 25 by node 3 P newkpt: treating 30 bands with npw= 1628 for ikpt= 26 by node 3 P newkpt: treating 30 bands with npw= 1628 for ikpt= 27 by node 3 P newkpt: treating 30 bands with npw= 1634 for ikpt= 28 by node 3 P newkpt: treating 30 bands with npw= 1634 for ikpt= 29 by node 3 P newkpt: treating 30 bands with npw= 1634 for ikpt= 30 by node 3 P newkpt: treating 30 bands with npw= 1634 for ikpt= 31 by node 3 P newkpt: treating 30 bands with npw= 1628 for ikpt= 32 by node 3 P newkpt: treating 30 bands with npw= 1628 for ikpt= 33 by node 4 P newkpt: treating 30 bands with npw= 1628 for ikpt= 34 by node 4 P newkpt: treating 30 bands with npw= 1628 for ikpt= 35 by node 4 P newkpt: treating 30 bands with npw= 1628 for ikpt= 36 by node 4 P newkpt: treating 30 bands with npw= 1622 for ikpt= 37 by node 4 P newkpt: treating 30 bands with npw= 1631 for ikpt= 38 by node 4 P newkpt: treating 30 bands with npw= 1637 for ikpt= 39 by node 4 P newkpt: treating 30 bands with npw= 1637 for ikpt= 40 by node 4 P newkpt: treating 30 bands with npw= 1637 for ikpt= 41 by node 5 P newkpt: treating 30 bands with npw= 1637 for ikpt= 42 by node 5 P newkpt: treating 30 bands with npw= 1631 for ikpt= 43 by node 5 P newkpt: treating 30 bands with npw= 1637 for ikpt= 44 by node 5 P newkpt: treating 30 bands with npw= 1637 for ikpt= 45 by node 5 P newkpt: treating 30 bands with npw= 1637 for ikpt= 46 by node 5 P newkpt: treating 30 bands with npw= 1637 for ikpt= 47 by node 5 P newkpt: treating 30 bands with npw= 1637 for ikpt= 48 by node 5 P newkpt: treating 30 bands with npw= 1631 for ikpt= 49 by node 6 P newkpt: treating 30 bands with npw= 1631 for ikpt= 50 by node 6 P newkpt: treating 30 bands with npw= 1634 for ikpt= 51 by node 6 P newkpt: treating 30 bands with npw= 1632 for ikpt= 52 by node 6 P newkpt: treating 30 bands with npw= 1632 for ikpt= 53 by node 6 P newkpt: treating 30 bands with npw= 1632 for ikpt= 54 by node 6 P newkpt: treating 30 bands with npw= 1638 for ikpt= 55 by node 6 P newkpt: treating 30 bands with npw= 1644 for ikpt= 56 by node 6 P newkpt: treating 30 bands with npw= 1644 for ikpt= 57 by node 7 P newkpt: treating 30 bands with npw= 1644 for ikpt= 58 by node 7 P newkpt: treating 30 bands with npw= 1644 for ikpt= 59 by node 7 P newkpt: treating 30 bands with npw= 1644 for ikpt= 60 by node 7 P newkpt: treating 30 bands with npw= 1629 for ikpt= 61 by node 7 P newkpt: treating 30 bands with npw= 1644 for ikpt= 62 by node 7 P newkpt: treating 30 bands with npw= 1644 for ikpt= 63 by node 7 P newkpt: treating 30 bands with npw= 1644 for ikpt= 64 by node 7 P newkpt: treating 30 bands with npw= 1644 for ikpt= 65 by node 8 P newkpt: treating 30 bands with npw= 1647 for ikpt= 66 by node 8 P newkpt: treating 30 bands with npw= 1647 for ikpt= 67 by node 8 P newkpt: treating 30 bands with npw= 1653 for ikpt= 68 by node 8 P newkpt: treating 30 bands with npw= 1653 for ikpt= 69 by node 8 P newkpt: treating 30 bands with npw= 1653 for ikpt= 70 by node 8 P newkpt: treating 30 bands with npw= 1653 for ikpt= 71 by node 8 P newkpt: treating 30 bands with npw= 1650 for ikpt= 72 by node 8 P newkpt: treating 30 bands with npw= 1650 for ikpt= 73 by node 9 P newkpt: treating 30 bands with npw= 1650 for ikpt= 74 by node 9 P newkpt: treating 30 bands with npw= 1650 for ikpt= 75 by node 9 P newkpt: treating 30 bands with npw= 1650 for ikpt= 76 by node 9 P newkpt: treating 30 bands with npw= 1650 for ikpt= 77 by node 9 P newkpt: treating 30 bands with npw= 1644 for ikpt= 78 by node 9 P newkpt: treating 30 bands with npw= 1650 for ikpt= 79 by node 9 P newkpt: treating 30 bands with npw= 1656 for ikpt= 80 by node 9 P newkpt: treating 30 bands with npw= 1656 for ikpt= 81 by node 10 P newkpt: treating 30 bands with npw= 1656 for ikpt= 82 by node 10 P newkpt: treating 30 bands with npw= 1644 for ikpt= 83 by node 10 P newkpt: treating 30 bands with npw= 1650 for ikpt= 84 by node 10 P newkpt: treating 30 bands with npw= 1641 for ikpt= 85 by node 10 P newkpt: treating 30 bands with npw= 1635 for ikpt= 86 by node 10 P newkpt: treating 30 bands with npw= 1641 for ikpt= 87 by node 10 P newkpt: treating 30 bands with npw= 1647 for ikpt= 88 by node 10 P newkpt: treating 30 bands with npw= 1647 for ikpt= 89 by node 11 P newkpt: treating 30 bands with npw= 1647 for ikpt= 90 by node 11 P newkpt: treating 30 bands with npw= 1647 for ikpt= 91 by node 11 P newkpt: treating 30 bands with npw= 1647 for ikpt= 92 by node 11 P newkpt: treating 30 bands with npw= 1647 for ikpt= 93 by node 11 P newkpt: treating 30 bands with npw= 1643 for ikpt= 94 by node 11 P newkpt: treating 30 bands with npw= 1635 for ikpt= 95 by node 11 P newkpt: treating 30 bands with npw= 1647 for ikpt= 96 by node 11 P newkpt: treating 30 bands with npw= 1647 for ikpt= 97 by node 12 P newkpt: treating 30 bands with npw= 1647 for ikpt= 98 by node 12 P newkpt: treating 30 bands with npw= 1647 for ikpt= 99 by node 12 P newkpt: treating 30 bands with npw= 1647 for ikpt= 100 by node 12 P newkpt: treating 30 bands with npw= 1655 for ikpt= 101 by node 12 P newkpt: treating 30 bands with npw= 1651 for ikpt= 102 by node 12 P newkpt: treating 30 bands with npw= 1647 for ikpt= 103 by node 12 P newkpt: treating 30 bands with npw= 1647 for ikpt= 104 by node 12 P newkpt: treating 30 bands with npw= 1647 for ikpt= 105 by node 13 P newkpt: treating 30 bands with npw= 1647 for ikpt= 106 by node 13 P newkpt: treating 30 bands with npw= 1659 for ikpt= 107 by node 13 P newkpt: treating 30 bands with npw= 1659 for ikpt= 108 by node 13 P newkpt: treating 30 bands with npw= 1651 for ikpt= 109 by node 13 P newkpt: treating 30 bands with npw= 1643 for ikpt= 110 by node 13 P newkpt: treating 30 bands with npw= 1643 for ikpt= 111 by node 13 P newkpt: treating 30 bands with npw= 1643 for ikpt= 112 by node 13 P newkpt: treating 30 bands with npw= 1651 for ikpt= 113 by node 14 P newkpt: treating 30 bands with npw= 1651 for ikpt= 114 by node 14 P newkpt: treating 30 bands with npw= 1639 for ikpt= 115 by node 14 P newkpt: treating 30 bands with npw= 1639 for ikpt= 116 by node 14 P newkpt: treating 30 bands with npw= 1639 for ikpt= 117 by node 14 P newkpt: treating 30 bands with npw= 1643 for ikpt= 118 by node 14 P newkpt: treating 30 bands with npw= 1643 for ikpt= 119 by node 14 P newkpt: treating 30 bands with npw= 1643 for ikpt= 120 by node 14 P newkpt: treating 30 bands with npw= 1643 for ikpt= 121 by node 15 P newkpt: treating 30 bands with npw= 1642 for ikpt= 122 by node 15 P newkpt: treating 30 bands with npw= 1642 for ikpt= 123 by node 15 P newkpt: treating 30 bands with npw= 1642 for ikpt= 124 by node 15 P newkpt: treating 30 bands with npw= 1642 for ikpt= 125 by node 15 P newkpt: treating 30 bands with npw= 1642 for ikpt= 126 by node 15 P newkpt: treating 30 bands with npw= 1642 for ikpt= 127 by node 15 P newkpt: treating 30 bands with npw= 1642 for ikpt= 128 by node 15 P newkpt: treating 30 bands with npw= 1646 for ikpt= 129 by node 16 P newkpt: treating 30 bands with npw= 1646 for ikpt= 130 by node 16 P newkpt: treating 30 bands with npw= 1646 for ikpt= 131 by node 16 P newkpt: treating 30 bands with npw= 1638 for ikpt= 132 by node 16 P newkpt: treating 30 bands with npw= 1646 for ikpt= 133 by node 16 P newkpt: treating 30 bands with npw= 1646 for ikpt= 134 by node 16 P newkpt: treating 30 bands with npw= 1646 for ikpt= 135 by node 16 P newkpt: treating 30 bands with npw= 1646 for ikpt= 136 by node 16 P newkpt: treating 30 bands with npw= 1646 for ikpt= 137 by node 17 P newkpt: treating 30 bands with npw= 1646 for ikpt= 138 by node 17 P newkpt: treating 30 bands with npw= 1654 for ikpt= 139 by node 17 P newkpt: treating 30 bands with npw= 1654 for ikpt= 140 by node 17 P newkpt: treating 30 bands with npw= 1654 for ikpt= 141 by node 17 P newkpt: treating 30 bands with npw= 1654 for ikpt= 142 by node 17 P newkpt: treating 30 bands with npw= 1646 for ikpt= 143 by node 17 P newkpt: treating 30 bands with npw= 1642 for ikpt= 144 by node 17 P newkpt: treating 30 bands with npw= 1638 for ikpt= 145 by node 18 P newkpt: treating 30 bands with npw= 1638 for ikpt= 146 by node 18 P newkpt: treating 30 bands with npw= 1638 for ikpt= 147 by node 18 P newkpt: treating 30 bands with npw= 1638 for ikpt= 148 by node 18 P newkpt: treating 30 bands with npw= 1642 for ikpt= 149 by node 18 P newkpt: treating 30 bands with npw= 1642 for ikpt= 150 by node 18 P newkpt: treating 30 bands with npw= 1634 for ikpt= 151 by node 18 P newkpt: treating 30 bands with npw= 1638 for ikpt= 152 by node 18 P newkpt: treating 30 bands with npw= 1634 for ikpt= 153 by node 19 P newkpt: treating 30 bands with npw= 1634 for ikpt= 154 by node 19 P newkpt: treating 30 bands with npw= 1640 for ikpt= 155 by node 19 P newkpt: treating 30 bands with npw= 1636 for ikpt= 156 by node 19 P newkpt: treating 30 bands with npw= 1634 for ikpt= 157 by node 19 P newkpt: treating 30 bands with npw= 1634 for ikpt= 158 by node 19 P newkpt: treating 30 bands with npw= 1630 for ikpt= 159 by node 19 P newkpt: treating 30 bands with npw= 1628 for ikpt= 160 by node 19 P newkpt: treating 30 bands with npw= 1628 for ikpt= 161 by node 20 P newkpt: treating 30 bands with npw= 1632 for ikpt= 162 by node 20 P newkpt: treating 30 bands with npw= 1632 for ikpt= 163 by node 20 P newkpt: treating 30 bands with npw= 1628 for ikpt= 164 by node 20 P newkpt: treating 30 bands with npw= 1632 for ikpt= 165 by node 20 P newkpt: treating 30 bands with npw= 1634 for ikpt= 166 by node 20 P newkpt: treating 30 bands with npw= 1634 for ikpt= 167 by node 20 P newkpt: treating 30 bands with npw= 1634 for ikpt= 168 by node 20 P newkpt: treating 30 bands with npw= 1630 for ikpt= 169 by node 21 P newkpt: treating 30 bands with npw= 1630 for ikpt= 170 by node 21 P newkpt: treating 30 bands with npw= 1636 for ikpt= 171 by node 21 P newkpt: treating 30 bands with npw= 1632 for ikpt= 172 by node 21 P newkpt: treating 30 bands with npw= 1632 for ikpt= 173 by node 21 P newkpt: treating 30 bands with npw= 1648 for ikpt= 174 by node 21 P newkpt: treating 30 bands with npw= 1644 for ikpt= 175 by node 21 P newkpt: treating 30 bands with npw= 1638 for ikpt= 176 by node 21 P newkpt: treating 30 bands with npw= 1642 for ikpt= 177 by node 22 P newkpt: treating 30 bands with npw= 1642 for ikpt= 178 by node 22 P newkpt: treating 30 bands with npw= 1638 for ikpt= 179 by node 22 P newkpt: treating 30 bands with npw= 1638 for ikpt= 180 by node 22 P newkpt: treating 30 bands with npw= 1638 for ikpt= 181 by node 22 P newkpt: treating 30 bands with npw= 1634 for ikpt= 182 by node 22 P newkpt: treating 30 bands with npw= 1636 for ikpt= 183 by node 22 P newkpt: treating 30 bands with npw= 1636 for ikpt= 184 by node 22 P newkpt: treating 30 bands with npw= 1640 for ikpt= 185 by node 23 P newkpt: treating 30 bands with npw= 1640 for ikpt= 186 by node 23 P newkpt: treating 30 bands with npw= 1640 for ikpt= 187 by node 23 P newkpt: treating 30 bands with npw= 1640 for ikpt= 188 by node 23 P newkpt: treating 30 bands with npw= 1632 for ikpt= 189 by node 23 P newkpt: treating 30 bands with npw= 1632 for ikpt= 190 by node 23 P newkpt: treating 30 bands with npw= 1628 for ikpt= 191 by node 23 P newkpt: treating 30 bands with npw= 1632 for ikpt= 192 by node 23 P newkpt: treating 30 bands with npw= 1636 for ikpt= 193 by node 24 P newkpt: treating 30 bands with npw= 1638 for ikpt= 194 by node 24 P newkpt: treating 30 bands with npw= 1638 for ikpt= 195 by node 24 P newkpt: treating 30 bands with npw= 1638 for ikpt= 196 by node 24 P newkpt: treating 30 bands with npw= 1638 for ikpt= 197 by node 24 P newkpt: treating 30 bands with npw= 1638 for ikpt= 198 by node 24 P newkpt: treating 30 bands with npw= 1636 for ikpt= 199 by node 24 P newkpt: treating 30 bands with npw= 1636 for ikpt= 200 by node 24 P newkpt: treating 30 bands with npw= 1636 for ikpt= 201 by node 25 P newkpt: treating 30 bands with npw= 1636 for ikpt= 202 by node 25 P newkpt: treating 30 bands with npw= 1636 for ikpt= 203 by node 25 P newkpt: treating 30 bands with npw= 1640 for ikpt= 204 by node 25 P newkpt: treating 30 bands with npw= 1636 for ikpt= 205 by node 25 P newkpt: treating 30 bands with npw= 1636 for ikpt= 206 by node 25 P newkpt: treating 30 bands with npw= 1632 for ikpt= 207 by node 25 P newkpt: treating 30 bands with npw= 1632 for ikpt= 208 by node 25 P newkpt: treating 30 bands with npw= 1632 for ikpt= 209 by node 26 P newkpt: treating 30 bands with npw= 1624 for ikpt= 210 by node 26 P newkpt: treating 30 bands with npw= 1624 for ikpt= 211 by node 26 P newkpt: treating 30 bands with npw= 1618 for ikpt= 212 by node 26 P newkpt: treating 30 bands with npw= 1614 for ikpt= 213 by node 26 P newkpt: treating 30 bands with npw= 1614 for ikpt= 214 by node 26 P newkpt: treating 30 bands with npw= 1614 for ikpt= 215 by node 26 P newkpt: treating 30 bands with npw= 1616 for ikpt= 216 by node 26 P newkpt: treating 30 bands with npw= 1620 for ikpt= 217 by node 27 P newkpt: treating 30 bands with npw= 1620 for ikpt= 218 by node 27 P newkpt: treating 30 bands with npw= 1624 for ikpt= 219 by node 27 P newkpt: treating 30 bands with npw= 1624 for ikpt= 220 by node 27 P newkpt: treating 30 bands with npw= 1618 for ikpt= 221 by node 27 P newkpt: treating 30 bands with npw= 1622 for ikpt= 222 by node 27 P newkpt: treating 30 bands with npw= 1624 for ikpt= 223 by node 27 P newkpt: treating 30 bands with npw= 1628 for ikpt= 224 by node 27 P newkpt: treating 30 bands with npw= 1628 for ikpt= 225 by node 28 P newkpt: treating 30 bands with npw= 1628 for ikpt= 226 by node 28 P newkpt: treating 30 bands with npw= 1628 for ikpt= 227 by node 28 P newkpt: treating 30 bands with npw= 1640 for ikpt= 228 by node 28 P newkpt: treating 30 bands with npw= 1636 for ikpt= 229 by node 28 P newkpt: treating 30 bands with npw= 1632 for ikpt= 230 by node 28 P newkpt: treating 30 bands with npw= 1632 for ikpt= 231 by node 28 P newkpt: treating 30 bands with npw= 1638 for ikpt= 232 by node 28 P newkpt: treating 30 bands with npw= 1630 for ikpt= 233 by node 29 P newkpt: treating 30 bands with npw= 1638 for ikpt= 234 by node 29 P newkpt: treating 30 bands with npw= 1638 for ikpt= 235 by node 29 P newkpt: treating 30 bands with npw= 1642 for ikpt= 236 by node 29 P newkpt: treating 30 bands with npw= 1642 for ikpt= 237 by node 29 P newkpt: treating 30 bands with npw= 1643 for ikpt= 238 by node 29 P newkpt: treating 30 bands with npw= 1643 for ikpt= 239 by node 29 P newkpt: treating 30 bands with npw= 1643 for ikpt= 240 by node 29 P newkpt: treating 30 bands with npw= 1647 for ikpt= 241 by node 30 P newkpt: treating 30 bands with npw= 1647 for ikpt= 242 by node 30 P newkpt: treating 30 bands with npw= 1643 for ikpt= 243 by node 30 P newkpt: treating 30 bands with npw= 1643 for ikpt= 244 by node 30 P newkpt: treating 30 bands with npw= 1649 for ikpt= 245 by node 30 P newkpt: treating 30 bands with npw= 1649 for ikpt= 246 by node 30 P newkpt: treating 30 bands with npw= 1637 for ikpt= 247 by node 30 P newkpt: treating 30 bands with npw= 1645 for ikpt= 248 by node 30 P newkpt: treating 30 bands with npw= 1645 for ikpt= 249 by node 31 P newkpt: treating 30 bands with npw= 1645 for ikpt= 250 by node 31 P newkpt: treating 30 bands with npw= 1645 for ikpt= 251 by node 31 P newkpt: treating 30 bands with npw= 1651 for ikpt= 252 by node 31 P newkpt: treating 30 bands with npw= 1647 for ikpt= 253 by node 31 P newkpt: treating 30 bands with npw= 1647 for ikpt= 254 by node 31 P newkpt: treating 30 bands with npw= 1641 for ikpt= 255 by node 31 P newkpt: treating 30 bands with npw= 1643 for ikpt= 256 by node 31 P newkpt: treating 30 bands with npw= 1641 for ikpt= 257 by node 32 P newkpt: treating 30 bands with npw= 1643 for ikpt= 258 by node 32 P newkpt: treating 30 bands with npw= 1647 for ikpt= 259 by node 32 P newkpt: treating 30 bands with npw= 1647 for ikpt= 260 by node 32 P newkpt: treating 30 bands with npw= 1647 for ikpt= 261 by node 32 ================================================================================ prteigrs : about to open file tdmft_5o_DS3_EIG Non-SCF case, kpt 1 ( 0.50000 0.50000 0.50000), residuals and eigenvalues= 6.64E-13 8.35E-13 2.13E-13 7.05E-13 7.85E-13 6.11E-13 2.32E-13 2.63E-13 5.35E-13 4.27E-13 3.99E-13 6.07E-13 7.90E-13 8.14E-13 8.99E-13 3.92E-13 6.84E-13 3.38E-13 5.84E-13 2.17E-13 3.45E-13 2.31E-13 7.63E-13 4.98E-13 1.23E-13 6.86E-13 4.50E-13 8.45E-13 2.90E-13 2.64E-06 -2.1022E+00 -1.1543E+00 -1.1543E+00 -1.1543E+00 -9.6356E-01 -3.6978E-01 -3.6978E-01 -3.6978E-01 -3.1919E-01 -3.1919E-01 -3.1919E-01 2.7134E-02 5.4192E-02 5.4192E-02 7.5923E-02 7.5923E-02 7.5923E-02 2.1920E-01 2.1920E-01 2.1920E-01 3.5033E-01 3.5033E-01 3.5033E-01 4.8352E-01 4.8352E-01 4.8352E-01 4.9486E-01 4.9486E-01 5.9107E-01 5.9109E-01 prteigrs : nnsclo,ikpt= 30 1 max resid (incl. the buffer)= 2.63958E-06 Non-SCF case, kpt 2 ( 0.49444 0.49444 0.49444), residuals and eigenvalues= 3.29E-13 4.38E-13 1.56E-13 4.37E-13 4.57E-13 3.66E-13 9.42E-13 7.40E-13 3.72E-13 4.83E-13 3.69E-13 2.64E-13 5.70E-13 3.49E-13 5.88E-13 9.09E-13 2.21E-13 5.06E-13 5.27E-13 7.96E-13 4.79E-13 4.56E-13 2.27E-13 2.88E-13 7.49E-13 2.71E-13 6.20E-13 3.68E-13 3.98E-13 3.52E-06 -2.1022E+00 -1.1543E+00 -1.1543E+00 -1.1543E+00 -9.6356E-01 -3.6984E-01 -3.6979E-01 -3.6979E-01 -3.1917E-01 -3.1917E-01 -3.1913E-01 2.7169E-02 5.4211E-02 5.4211E-02 7.5902E-02 7.5933E-02 7.5933E-02 2.1916E-01 2.1916E-01 2.1919E-01 3.5030E-01 3.5031E-01 3.5031E-01 4.8356E-01 4.8356E-01 4.8358E-01 4.9484E-01 4.9484E-01 5.9103E-01 5.9106E-01 prteigrs : nnsclo,ikpt= 30 2 max resid (incl. the buffer)= 3.52239E-06 Non-SCF case, kpt 3 ( 0.48889 0.48889 0.48889), residuals and eigenvalues= 4.72E-13 4.03E-13 1.90E-13 4.11E-13 5.37E-13 4.21E-13 2.46E-13 3.80E-13 3.22E-13 6.40E-13 6.25E-13 8.87E-13 4.64E-13 6.41E-13 5.15E-13 6.03E-13 1.99E-13 4.61E-13 4.17E-13 6.87E-13 7.81E-13 2.68E-13 8.77E-13 3.58E-13 7.84E-13 4.41E-13 2.59E-13 8.63E-13 4.90E-13 2.35E-05 -2.1022E+00 -1.1543E+00 -1.1543E+00 -1.1543E+00 -9.6356E-01 -3.7000E-01 -3.6982E-01 -3.6982E-01 -3.1912E-01 -3.1912E-01 -3.1898E-01 2.7271E-02 5.4266E-02 5.4266E-02 7.5837E-02 7.5962E-02 7.5962E-02 2.1905E-01 2.1905E-01 2.1914E-01 3.5023E-01 3.5025E-01 3.5025E-01 4.8366E-01 4.8366E-01 4.8375E-01 4.9478E-01 4.9478E-01 5.9091E-01 5.9096E-01 prteigrs : nnsclo,ikpt= 30 3 max resid (incl. the buffer)= 2.35094E-05 Non-SCF case, kpt 4 ( 0.48333 0.48333 0.48333), residuals and eigenvalues= 5.71E-13 4.18E-13 1.99E-13 2.96E-13 5.75E-13 4.61E-13 1.63E-13 4.30E-13 3.38E-13 7.74E-13 5.99E-13 7.77E-13 3.27E-13 6.81E-13 5.43E-13 3.16E-13 1.54E-13 2.12E-13 5.17E-13 4.01E-13 9.53E-13 5.26E-13 3.15E-13 5.87E-13 5.66E-13 5.46E-13 3.72E-13 7.55E-13 3.51E-13 1.27E-05 -2.1022E+00 -1.1543E+00 -1.1543E+00 -1.1543E+00 -9.6357E-01 -3.7028E-01 -3.6988E-01 -3.6988E-01 -3.1904E-01 -3.1904E-01 -3.1871E-01 2.7441E-02 5.4357E-02 5.4357E-02 7.5731E-02 7.6010E-02 7.6010E-02 2.1885E-01 2.1885E-01 2.1906E-01 3.5012E-01 3.5014E-01 3.5014E-01 4.8383E-01 4.8383E-01 4.8403E-01 4.9470E-01 4.9470E-01 5.9072E-01 5.9075E-01 prteigrs : nnsclo,ikpt= 30 4 max resid (incl. the buffer)= 1.26900E-05 Non-SCF case, kpt 5 ( 0.47778 0.47778 0.47778), residuals and eigenvalues= 5.46E-13 9.06E-13 7.93E-13 6.55E-13 5.74E-13 4.62E-13 6.02E-13 8.39E-13 3.22E-13 5.98E-13 6.01E-13 2.99E-13 4.54E-13 4.75E-13 2.88E-13 4.78E-13 8.16E-13 7.87E-13 2.10E-13 8.58E-13 4.40E-13 9.43E-13 2.82E-13 4.28E-13 6.97E-13 2.14E-13 6.13E-13 8.55E-13 1.83E-13 2.64E-06 -2.1022E+00 -1.1543E+00 -1.1543E+00 -1.1543E+00 -9.6357E-01 -3.7066E-01 -3.6995E-01 -3.6995E-01 -3.1893E-01 -3.1893E-01 -3.1835E-01 2.7678E-02 5.4486E-02 5.4486E-02 7.5585E-02 7.6078E-02 7.6078E-02 2.1858E-01 2.1858E-01 2.1895E-01 3.4995E-01 3.5000E-01 3.5000E-01 4.8404E-01 4.8404E-01 4.8442E-01 4.9460E-01 4.9460E-01 5.9045E-01 5.9047E-01 prteigrs : nnsclo,ikpt= 30 5 max resid (incl. the buffer)= 2.63922E-06 Non-SCF case, kpt 6 ( 0.47222 0.47222 0.47222), residuals and eigenvalues= 3.90E-13 2.75E-13 3.83E-13 6.99E-13 3.92E-13 8.57E-13 4.67E-13 4.88E-13 3.00E-13 3.32E-13 3.11E-13 5.43E-13 4.62E-13 3.48E-13 2.69E-13 5.60E-13 4.21E-13 2.71E-13 5.56E-13 6.42E-13 9.19E-13 4.12E-13 8.16E-13 6.44E-13 6.52E-13 6.15E-13 5.46E-13 7.54E-13 4.26E-13 7.81E-05 -2.1022E+00 -1.1543E+00 -1.1543E+00 -1.1543E+00 -9.6358E-01 -3.7114E-01 -3.7005E-01 -3.7005E-01 -3.1879E-01 -3.1879E-01 -3.1790E-01 2.7982E-02 5.4651E-02 5.4651E-02 7.5400E-02 7.6165E-02 7.6165E-02 2.1824E-01 2.1824E-01 2.1881E-01 3.4974E-01 3.4981E-01 3.4981E-01 4.8429E-01 4.8429E-01 4.8492E-01 4.9450E-01 4.9450E-01 5.9010E-01 5.9037E-01 prteigrs : nnsclo,ikpt= 30 6 max resid (incl. the buffer)= 7.81062E-05 Non-SCF case, kpt 7 ( 0.46667 0.46667 0.46667), residuals and eigenvalues= 3.61E-13 6.71E-13 2.56E-13 5.21E-13 3.25E-13 3.62E-13 4.70E-13 3.65E-13 4.55E-13 2.25E-13 2.29E-13 3.72E-13 3.12E-13 5.48E-13 2.29E-13 1.71E-13 1.86E-13 2.48E-13 7.00E-13 1.80E-13 5.23E-13 3.22E-13 9.89E-13 4.38E-13 1.19E-13 8.83E-13 7.82E-13 3.18E-13 3.86E-13 1.90E-05 -2.1022E+00 -1.1543E+00 -1.1543E+00 -1.1543E+00 -9.6359E-01 -3.7172E-01 -3.7016E-01 -3.7016E-01 -3.1862E-01 -3.1862E-01 -3.1735E-01 2.8351E-02 5.4852E-02 5.4852E-02 7.5179E-02 7.6273E-02 7.6273E-02 2.1782E-01 2.1782E-01 2.1864E-01 3.4948E-01 3.4959E-01 3.4959E-01 4.8454E-01 4.8454E-01 4.8552E-01 4.9442E-01 4.9442E-01 5.8968E-01 5.8979E-01 prteigrs : nnsclo,ikpt= 30 7 max resid (incl. the buffer)= 1.89929E-05 Non-SCF case, kpt 8 ( 0.46111 0.46111 0.46111), residuals and eigenvalues= 4.62E-13 8.93E-13 6.31E-13 4.16E-13 3.27E-13 5.39E-13 4.19E-13 3.95E-13 4.12E-13 3.71E-13 3.67E-13 2.59E-13 2.96E-13 5.32E-13 3.12E-13 3.93E-13 5.01E-13 3.06E-13 2.61E-13 8.65E-13 2.22E-13 5.77E-13 4.94E-13 1.51E-13 8.33E-13 3.32E-13 5.74E-13 6.59E-13 1.70E-13 2.65E-05 -2.1022E+00 -1.1543E+00 -1.1543E+00 -1.1543E+00 -9.6360E-01 -3.7238E-01 -3.7030E-01 -3.7030E-01 -3.1842E-01 -3.1842E-01 -3.1673E-01 2.8785E-02 5.5089E-02 5.5089E-02 7.4925E-02 7.6400E-02 7.6400E-02 2.1734E-01 2.1734E-01 2.1843E-01 3.4918E-01 3.4932E-01 3.4932E-01 4.8476E-01 4.8476E-01 4.8622E-01 4.9439E-01 4.9439E-01 5.8919E-01 5.8926E-01 prteigrs : nnsclo,ikpt= 30 8 max resid (incl. the buffer)= 2.65309E-05 Non-SCF case, kpt 9 ( 0.45556 0.45556 0.45556), residuals and eigenvalues= 4.89E-13 9.92E-13 7.00E-13 4.64E-13 3.31E-13 5.77E-13 3.96E-13 4.02E-13 4.23E-13 4.58E-13 3.83E-13 3.09E-13 3.39E-13 6.29E-13 2.76E-13 3.90E-13 4.93E-13 2.98E-13 2.75E-13 2.06E-13 2.10E-13 5.66E-13 4.30E-13 3.59E-13 7.33E-13 4.58E-13 8.65E-13 2.90E-13 1.86E-13 3.08E-05 -2.1022E+00 -1.1542E+00 -1.1542E+00 -1.1542E+00 -9.6361E-01 -3.7312E-01 -3.7045E-01 -3.7045E-01 -3.1819E-01 -3.1819E-01 -3.1604E-01 2.9281E-02 5.5362E-02 5.5362E-02 7.4641E-02 7.6548E-02 7.6548E-02 2.1678E-01 2.1678E-01 2.1820E-01 3.4883E-01 3.4901E-01 3.4901E-01 4.8491E-01 4.8491E-01 4.8701E-01 4.9446E-01 4.9446E-01 5.8862E-01 5.8868E-01 prteigrs : nnsclo,ikpt= 30 9 max resid (incl. the buffer)= 3.07666E-05 Non-SCF case, kpt 10 ( 0.45000 0.45000 0.45000), residuals and eigenvalues= 5.08E-13 1.89E-13 7.33E-13 5.09E-13 3.18E-13 5.80E-13 3.99E-13 4.85E-13 4.43E-13 5.58E-13 3.71E-13 3.94E-13 3.66E-13 6.92E-13 2.49E-13 3.64E-13 4.47E-13 3.30E-13 3.26E-13 9.09E-13 1.61E-13 6.04E-13 4.07E-13 5.24E-13 4.98E-13 5.79E-13 8.55E-13 4.28E-13 2.15E-13 3.04E-05 -2.1022E+00 -1.1542E+00 -1.1542E+00 -1.1542E+00 -9.6363E-01 -3.7394E-01 -3.7062E-01 -3.7062E-01 -3.1793E-01 -3.1793E-01 -3.1528E-01 2.9838E-02 5.5670E-02 5.5670E-02 7.4332E-02 7.6716E-02 7.6716E-02 2.1616E-01 2.1616E-01 2.1794E-01 3.4844E-01 3.4867E-01 3.4867E-01 4.8494E-01 4.8494E-01 4.8788E-01 4.9466E-01 4.9466E-01 5.8798E-01 5.8803E-01 prteigrs : nnsclo,ikpt= 30 10 max resid (incl. the buffer)= 3.04342E-05 Non-SCF case, kpt 11 ( 0.44444 0.44444 0.44444), residuals and eigenvalues= 4.98E-13 9.35E-13 7.68E-13 5.42E-13 7.43E-13 4.97E-13 6.28E-13 2.93E-13 6.30E-13 4.92E-13 6.19E-13 2.93E-13 9.51E-13 7.87E-13 4.34E-13 4.38E-13 5.14E-13 7.73E-13 8.28E-13 6.25E-13 6.51E-13 7.57E-13 9.06E-13 8.86E-13 5.89E-13 4.43E-13 2.34E-13 7.07E-13 7.84E-12 6.84E-06 -2.1022E+00 -1.1542E+00 -1.1542E+00 -1.1542E+00 -9.6364E-01 -3.7481E-01 -3.7081E-01 -3.7081E-01 -3.1765E-01 -3.1765E-01 -3.1446E-01 3.0453E-02 5.6012E-02 5.6012E-02 7.4001E-02 7.6906E-02 7.6906E-02 2.1548E-01 2.1548E-01 2.1764E-01 3.4800E-01 3.4828E-01 3.4828E-01 4.8482E-01 4.8482E-01 4.8884E-01 4.9502E-01 4.9502E-01 5.8727E-01 5.8730E-01 prteigrs : nnsclo,ikpt= 30 11 max resid (incl. the buffer)= 6.83648E-06 Non-SCF case, kpt 12 ( 0.43889 0.43889 0.43889), residuals and eigenvalues= 2.76E-13 1.93E-13 5.19E-13 4.25E-13 3.99E-13 9.38E-13 8.48E-13 5.50E-13 5.67E-13 4.64E-13 8.14E-13 8.54E-13 9.42E-13 7.34E-13 5.68E-13 9.27E-13 7.48E-13 3.50E-13 5.48E-13 5.05E-13 6.38E-13 9.43E-13 6.35E-13 2.71E-13 4.83E-13 9.80E-13 4.89E-13 8.47E-13 9.85E-13 3.63E-07 -2.1022E+00 -1.1542E+00 -1.1542E+00 -1.1542E+00 -9.6366E-01 -3.7574E-01 -3.7101E-01 -3.7101E-01 -3.1735E-01 -3.1735E-01 -3.1360E-01 3.1125E-02 5.6390E-02 5.6390E-02 7.3655E-02 7.7117E-02 7.7117E-02 2.1474E-01 2.1474E-01 2.1732E-01 3.4752E-01 3.4785E-01 3.4785E-01 4.8452E-01 4.8452E-01 4.8987E-01 4.9557E-01 4.9557E-01 5.8649E-01 5.8649E-01 prteigrs : nnsclo,ikpt= 30 12 max resid (incl. the buffer)= 3.63140E-07 Non-SCF case, kpt 13 ( 0.43333 0.43333 0.43333), residuals and eigenvalues= 2.77E-13 2.52E-13 8.90E-13 6.70E-13 4.60E-13 7.40E-13 3.87E-13 4.26E-13 5.01E-13 3.83E-13 4.76E-13 2.94E-13 3.06E-13 8.59E-14 4.86E-13 2.39E-13 3.11E-13 5.94E-13 7.19E-13 4.40E-13 5.46E-13 2.87E-13 1.37E-13 7.28E-13 3.44E-13 9.73E-13 1.49E-13 6.17E-13 3.57E-13 5.33E-07 -2.1022E+00 -1.1542E+00 -1.1542E+00 -1.1542E+00 -9.6368E-01 -3.7673E-01 -3.7123E-01 -3.7123E-01 -3.1702E-01 -3.1702E-01 -3.1270E-01 3.1850E-02 5.6801E-02 5.6801E-02 7.3299E-02 7.7350E-02 7.7350E-02 2.1395E-01 2.1395E-01 2.1697E-01 3.4700E-01 3.4739E-01 3.4739E-01 4.8405E-01 4.8405E-01 4.9096E-01 4.9629E-01 4.9629E-01 5.8565E-01 5.8565E-01 prteigrs : nnsclo,ikpt= 30 13 max resid (incl. the buffer)= 5.32998E-07 Non-SCF case, kpt 14 ( 0.42778 0.42778 0.42778), residuals and eigenvalues= 4.35E-13 3.10E-13 3.43E-13 3.11E-13 2.12E-13 1.46E-13 3.66E-13 2.40E-13 1.89E-13 6.63E-13 3.77E-13 2.86E-13 4.38E-13 9.12E-13 4.78E-13 6.20E-13 8.71E-13 3.87E-13 9.31E-13 5.65E-13 3.32E-13 3.73E-13 4.56E-13 8.07E-13 7.36E-13 4.18E-13 1.95E-13 4.73E-13 7.59E-13 1.90E-05 -2.1022E+00 -1.1542E+00 -1.1542E+00 -1.1542E+00 -9.6370E-01 -3.7775E-01 -3.7145E-01 -3.7145E-01 -3.1667E-01 -3.1667E-01 -3.1176E-01 3.2625E-02 5.7245E-02 5.7245E-02 7.2939E-02 7.7606E-02 7.7606E-02 2.1310E-01 2.1310E-01 2.1659E-01 3.4644E-01 3.4689E-01 3.4689E-01 4.8342E-01 4.8342E-01 4.9212E-01 4.9717E-01 4.9717E-01 5.8474E-01 5.8477E-01 prteigrs : nnsclo,ikpt= 30 14 max resid (incl. the buffer)= 1.90081E-05 Non-SCF case, kpt 15 ( 0.42222 0.42222 0.42222), residuals and eigenvalues= 4.50E-13 3.35E-13 3.22E-13 3.54E-13 2.14E-13 1.59E-13 3.65E-13 3.50E-13 1.86E-13 6.81E-13 3.34E-13 2.97E-13 5.88E-13 4.55E-13 5.20E-13 5.89E-13 6.88E-13 5.72E-13 8.80E-13 9.77E-13 2.97E-13 3.88E-13 4.35E-13 8.45E-13 6.91E-13 9.65E-13 1.08E-13 5.04E-13 9.14E-13 1.45E-05 -2.1023E+00 -1.1542E+00 -1.1542E+00 -1.1542E+00 -9.6372E-01 -3.7882E-01 -3.7169E-01 -3.7169E-01 -3.1631E-01 -3.1631E-01 -3.1079E-01 3.3446E-02 5.7723E-02 5.7723E-02 7.2584E-02 7.7885E-02 7.7885E-02 2.1221E-01 2.1221E-01 2.1619E-01 3.4584E-01 3.4635E-01 3.4635E-01 4.8264E-01 4.8264E-01 4.9332E-01 4.9819E-01 4.9819E-01 5.8378E-01 5.8380E-01 prteigrs : nnsclo,ikpt= 30 15 max resid (incl. the buffer)= 1.45386E-05 Non-SCF case, kpt 16 ( 0.41667 0.41667 0.41667), residuals and eigenvalues= 4.77E-13 3.03E-13 2.85E-13 4.23E-13 9.99E-13 1.42E-13 3.56E-13 3.86E-13 2.09E-13 6.36E-13 3.22E-13 2.78E-13 6.77E-13 3.82E-13 5.42E-13 6.10E-13 7.67E-13 5.82E-13 7.85E-13 9.49E-13 2.85E-13 4.26E-13 5.36E-13 6.84E-13 5.18E-13 3.83E-13 1.71E-13 6.80E-13 1.65E-12 9.50E-06 -2.1023E+00 -1.1542E+00 -1.1542E+00 -1.1542E+00 -9.6374E-01 -3.7991E-01 -3.7194E-01 -3.7194E-01 -3.1593E-01 -3.1593E-01 -3.0981E-01 3.4309E-02 5.8232E-02 5.8232E-02 7.2240E-02 7.8188E-02 7.8188E-02 2.1127E-01 2.1127E-01 2.1576E-01 3.4519E-01 3.4577E-01 3.4577E-01 4.8172E-01 4.8172E-01 4.9456E-01 4.9932E-01 4.9932E-01 5.8275E-01 5.8277E-01 prteigrs : nnsclo,ikpt= 30 16 max resid (incl. the buffer)= 9.49612E-06 Non-SCF case, kpt 17 ( 0.41111 0.41111 0.41111), residuals and eigenvalues= 5.02E-13 3.31E-13 2.60E-13 4.75E-13 9.55E-13 1.51E-13 3.18E-13 5.10E-13 2.18E-13 6.76E-13 3.69E-13 2.79E-13 7.00E-13 2.94E-13 5.68E-13 6.99E-13 7.59E-13 7.41E-13 6.56E-13 5.70E-13 2.57E-13 4.92E-13 5.46E-13 5.62E-13 9.32E-13 8.53E-13 8.89E-13 6.59E-13 2.56E-12 6.72E-06 -2.1023E+00 -1.1542E+00 -1.1542E+00 -1.1542E+00 -9.6376E-01 -3.8103E-01 -3.7220E-01 -3.7220E-01 -3.1553E-01 -3.1553E-01 -3.0881E-01 3.5208E-02 5.8774E-02 5.8774E-02 7.1917E-02 7.8515E-02 7.8515E-02 2.1030E-01 2.1030E-01 2.1530E-01 3.4451E-01 3.4515E-01 3.4515E-01 4.8069E-01 4.8069E-01 4.9583E-01 5.0055E-01 5.0055E-01 5.8168E-01 5.8169E-01 prteigrs : nnsclo,ikpt= 30 17 max resid (incl. the buffer)= 6.71715E-06 Non-SCF case, kpt 18 ( 0.40556 0.40556 0.40556), residuals and eigenvalues= 2.06E-13 1.93E-13 6.21E-13 1.88E-13 3.90E-13 7.10E-13 6.23E-13 5.87E-13 3.67E-13 6.76E-13 1.32E-13 9.93E-13 4.09E-13 3.44E-13 6.43E-13 3.01E-13 2.81E-13 4.81E-13 6.84E-13 6.52E-13 8.18E-13 1.91E-13 2.77E-13 4.62E-13 5.05E-13 3.66E-13 5.22E-13 9.66E-13 2.17E-12 2.43E-06 -2.1023E+00 -1.1542E+00 -1.1542E+00 -1.1542E+00 -9.6379E-01 -3.8217E-01 -3.7246E-01 -3.7246E-01 -3.1512E-01 -3.1512E-01 -3.0780E-01 3.6138E-02 5.9347E-02 5.9347E-02 7.1622E-02 7.8867E-02 7.8867E-02 2.0930E-01 2.0930E-01 2.1482E-01 3.4379E-01 3.4450E-01 3.4450E-01 4.7956E-01 4.7956E-01 4.9712E-01 5.0184E-01 5.0184E-01 5.8056E-01 5.8056E-01 prteigrs : nnsclo,ikpt= 30 18 max resid (incl. the buffer)= 2.43260E-06 Non-SCF case, kpt 19 ( 0.40000 0.40000 0.40000), residuals and eigenvalues= 9.70E-13 2.34E-13 7.64E-13 2.86E-13 4.39E-13 6.38E-13 6.01E-13 5.21E-13 5.03E-13 8.08E-13 3.98E-13 2.47E-13 4.95E-13 4.37E-13 7.86E-13 2.46E-13 2.03E-13 7.46E-13 8.79E-13 4.03E-13 6.68E-13 5.89E-13 9.51E-13 4.19E-13 4.41E-13 8.24E-13 6.74E-13 5.86E-13 1.15E-11 1.98E-06 -2.1023E+00 -1.1542E+00 -1.1542E+00 -1.1542E+00 -9.6382E-01 -3.8333E-01 -3.7273E-01 -3.7273E-01 -3.1470E-01 -3.1470E-01 -3.0678E-01 3.7092E-02 5.9949E-02 5.9949E-02 7.1367E-02 7.9246E-02 7.9246E-02 2.0826E-01 2.0826E-01 2.1431E-01 3.4303E-01 3.4381E-01 3.4381E-01 4.7833E-01 4.7833E-01 4.9842E-01 5.0318E-01 5.0318E-01 5.7939E-01 5.7939E-01 prteigrs : nnsclo,ikpt= 30 19 max resid (incl. the buffer)= 1.98228E-06 Non-SCF case, kpt 20 ( 0.39444 0.39444 0.39444), residuals and eigenvalues= 6.68E-13 3.93E-13 3.85E-13 5.60E-13 4.07E-13 6.95E-13 5.74E-13 6.47E-13 2.81E-13 4.09E-13 6.37E-13 6.27E-13 4.98E-13 4.25E-13 1.96E-13 6.44E-13 7.43E-13 5.24E-13 7.22E-13 9.36E-13 2.63E-13 3.41E-13 2.89E-13 2.94E-13 9.45E-13 2.83E-13 4.81E-13 6.58E-13 5.38E-11 1.16E-06 -2.1023E+00 -1.1542E+00 -1.1541E+00 -1.1541E+00 -9.6384E-01 -3.8450E-01 -3.7300E-01 -3.7300E-01 -3.1426E-01 -3.1426E-01 -3.0577E-01 3.8062E-02 6.0580E-02 6.0580E-02 7.1162E-02 7.9650E-02 7.9650E-02 2.0720E-01 2.0720E-01 2.1378E-01 3.4223E-01 3.4309E-01 3.4309E-01 4.7702E-01 4.7702E-01 4.9972E-01 5.0455E-01 5.0455E-01 5.7819E-01 5.7819E-01 prteigrs : nnsclo,ikpt= 30 20 max resid (incl. the buffer)= 1.15731E-06 Non-SCF case, kpt 21 ( 0.38889 0.38889 0.38889), residuals and eigenvalues= 6.98E-13 3.97E-13 3.94E-13 5.59E-13 4.03E-13 6.54E-13 6.26E-13 6.68E-13 2.37E-13 4.05E-13 6.09E-13 5.01E-13 6.94E-13 5.30E-13 8.72E-13 5.51E-13 7.37E-13 4.42E-13 4.63E-13 8.93E-13 7.62E-13 3.37E-13 6.96E-13 7.34E-13 6.57E-13 3.32E-13 3.98E-13 5.36E-13 7.47E-11 8.55E-07 -2.1023E+00 -1.1541E+00 -1.1541E+00 -1.1541E+00 -9.6387E-01 -3.8569E-01 -3.7328E-01 -3.7328E-01 -3.1382E-01 -3.1382E-01 -3.0476E-01 3.9041E-02 6.1240E-02 6.1240E-02 7.1019E-02 8.0083E-02 8.0083E-02 2.0611E-01 2.0611E-01 2.1323E-01 3.4140E-01 3.4233E-01 3.4233E-01 4.7563E-01 4.7563E-01 5.0102E-01 5.0595E-01 5.0595E-01 5.7696E-01 5.7696E-01 prteigrs : nnsclo,ikpt= 30 21 max resid (incl. the buffer)= 8.54716E-07 Non-SCF case, kpt 22 ( 0.38333 0.38333 0.38333), residuals and eigenvalues= 7.13E-13 4.01E-13 4.05E-13 6.53E-13 4.04E-13 5.91E-13 6.53E-13 6.90E-13 8.60E-13 4.09E-13 5.55E-13 4.68E-13 8.99E-13 6.55E-13 7.56E-13 5.11E-13 7.81E-13 3.46E-13 3.18E-13 6.75E-13 5.65E-13 3.57E-13 4.41E-13 3.31E-13 5.94E-13 4.36E-13 9.18E-13 6.96E-13 9.99E-11 6.41E-07 -2.1023E+00 -1.1541E+00 -1.1541E+00 -1.1541E+00 -9.6390E-01 -3.8687E-01 -3.7356E-01 -3.7356E-01 -3.1338E-01 -3.1338E-01 -3.0376E-01 4.0019E-02 6.1927E-02 6.1927E-02 7.0951E-02 8.0544E-02 8.0544E-02 2.0501E-01 2.0501E-01 2.1266E-01 3.4054E-01 3.4154E-01 3.4154E-01 4.7416E-01 4.7416E-01 5.0229E-01 5.0734E-01 5.0734E-01 5.7570E-01 5.7571E-01 prteigrs : nnsclo,ikpt= 30 22 max resid (incl. the buffer)= 6.40512E-07 Non-SCF case, kpt 23 ( 0.37778 0.37778 0.37778), residuals and eigenvalues= 6.96E-13 4.05E-13 4.16E-13 7.74E-13 4.06E-13 5.46E-13 6.78E-13 7.30E-13 6.88E-13 3.60E-13 5.29E-13 5.06E-13 1.24E-13 8.13E-13 6.96E-13 4.93E-13 8.46E-13 2.75E-13 2.96E-13 5.21E-13 4.33E-13 2.85E-13 3.66E-13 6.77E-13 6.93E-13 6.46E-13 4.29E-13 5.77E-13 1.27E-10 4.91E-07 -2.1023E+00 -1.1541E+00 -1.1541E+00 -1.1541E+00 -9.6394E-01 -3.8806E-01 -3.7384E-01 -3.7384E-01 -3.1292E-01 -3.1292E-01 -3.0277E-01 4.0987E-02 6.2639E-02 6.2639E-02 7.0970E-02 8.1034E-02 8.1034E-02 2.0390E-01 2.0390E-01 2.1206E-01 3.3964E-01 3.4072E-01 3.4072E-01 4.7262E-01 4.7262E-01 5.0354E-01 5.0872E-01 5.0872E-01 5.7444E-01 5.7444E-01 prteigrs : nnsclo,ikpt= 30 23 max resid (incl. the buffer)= 4.90693E-07 Non-SCF case, kpt 24 ( 0.37222 0.37222 0.37222), residuals and eigenvalues= 8.41E-13 5.04E-13 3.92E-13 3.29E-13 8.44E-13 2.90E-13 3.30E-13 3.64E-13 3.18E-13 2.41E-13 2.22E-13 5.65E-13 1.94E-13 2.87E-13 4.15E-13 7.43E-13 5.69E-13 6.14E-13 5.23E-13 5.74E-13 4.82E-13 4.00E-13 5.16E-13 7.31E-13 4.80E-13 3.17E-13 8.29E-13 2.48E-13 1.21E-11 2.56E-08 -2.1023E+00 -1.1541E+00 -1.1541E+00 -1.1541E+00 -9.6397E-01 -3.8925E-01 -3.7412E-01 -3.7412E-01 -3.1247E-01 -3.1247E-01 -3.0180E-01 4.1934E-02 6.3378E-02 6.3378E-02 7.1089E-02 8.1556E-02 8.1556E-02 2.0278E-01 2.0278E-01 2.1145E-01 3.3870E-01 3.3986E-01 3.3986E-01 4.7102E-01 4.7102E-01 5.0476E-01 5.1006E-01 5.1006E-01 5.7317E-01 5.7317E-01 prteigrs : nnsclo,ikpt= 30 24 max resid (incl. the buffer)= 2.55864E-08 Non-SCF case, kpt 25 ( 0.36667 0.36667 0.36667), residuals and eigenvalues= 9.11E-13 4.70E-13 4.18E-13 3.13E-13 8.54E-13 2.27E-13 3.85E-13 4.13E-13 2.95E-13 2.34E-13 8.34E-13 5.57E-13 2.12E-13 3.44E-13 3.46E-13 8.40E-13 5.77E-13 8.18E-13 4.13E-13 5.58E-13 5.18E-13 3.45E-13 5.02E-13 3.65E-13 6.09E-13 5.51E-13 4.46E-13 2.57E-13 7.67E-12 9.87E-09 -2.1023E+00 -1.1541E+00 -1.1541E+00 -1.1541E+00 -9.6400E-01 -3.9044E-01 -3.7440E-01 -3.7440E-01 -3.1201E-01 -3.1201E-01 -3.0086E-01 4.2852E-02 6.4139E-02 6.4139E-02 7.1322E-02 8.2108E-02 8.2108E-02 2.0165E-01 2.0165E-01 2.1081E-01 3.3774E-01 3.3897E-01 3.3897E-01 4.6935E-01 4.6935E-01 5.0594E-01 5.1135E-01 5.1135E-01 5.7190E-01 5.7190E-01 prteigrs : nnsclo,ikpt= 30 25 max resid (incl. the buffer)= 9.86622E-09 Non-SCF case, kpt 26 ( 0.36111 0.36111 0.36111), residuals and eigenvalues= 5.72E-13 1.89E-13 6.33E-13 9.83E-13 1.82E-13 3.63E-13 3.76E-13 9.77E-13 8.35E-13 6.15E-13 2.42E-13 5.99E-13 8.03E-13 2.82E-13 9.04E-13 8.59E-13 6.78E-13 4.50E-13 2.66E-13 6.69E-13 8.90E-13 7.91E-13 8.76E-13 7.64E-13 3.06E-13 7.57E-13 3.13E-13 6.37E-13 1.77E-11 2.23E-08 -2.1023E+00 -1.1541E+00 -1.1541E+00 -1.1541E+00 -9.6404E-01 -3.9162E-01 -3.7468E-01 -3.7468E-01 -3.1156E-01 -3.1156E-01 -2.9993E-01 4.3730E-02 6.4923E-02 6.4923E-02 7.1680E-02 8.2692E-02 8.2692E-02 2.0053E-01 2.0053E-01 2.1016E-01 3.3674E-01 3.3806E-01 3.3806E-01 4.6763E-01 4.6763E-01 5.0706E-01 5.1257E-01 5.1257E-01 5.7065E-01 5.7065E-01 prteigrs : nnsclo,ikpt= 30 26 max resid (incl. the buffer)= 2.22772E-08 Non-SCF case, kpt 27 ( 0.35556 0.35556 0.35556), residuals and eigenvalues= 5.89E-13 1.57E-13 7.32E-13 9.87E-13 1.90E-13 3.23E-13 3.87E-13 9.47E-13 7.79E-13 5.89E-13 2.23E-13 5.46E-13 7.62E-13 2.48E-13 6.94E-13 8.89E-13 4.09E-13 6.24E-13 2.31E-13 5.41E-13 7.88E-13 2.77E-13 6.54E-13 6.48E-13 9.48E-13 4.17E-13 3.83E-13 6.55E-13 1.37E-11 1.54E-08 -2.1023E+00 -1.1541E+00 -1.1540E+00 -1.1540E+00 -9.6408E-01 -3.9279E-01 -3.7495E-01 -3.7495E-01 -3.1110E-01 -3.1110E-01 -2.9903E-01 4.4561E-02 6.5727E-02 6.5727E-02 7.2175E-02 8.3309E-02 8.3309E-02 1.9940E-01 1.9940E-01 2.0949E-01 3.3571E-01 3.3711E-01 3.3711E-01 4.6584E-01 4.6584E-01 5.0813E-01 5.1370E-01 5.1370E-01 5.6944E-01 5.6944E-01 prteigrs : nnsclo,ikpt= 30 27 max resid (incl. the buffer)= 1.53622E-08 Non-SCF case, kpt 28 ( 0.35000 0.35000 0.35000), residuals and eigenvalues= 2.62E-13 2.30E-13 6.45E-13 5.62E-13 6.35E-13 4.32E-13 3.96E-13 2.59E-13 1.90E-13 7.39E-13 6.05E-13 9.30E-13 5.16E-13 3.35E-13 3.75E-13 6.51E-13 8.10E-13 8.13E-13 4.50E-13 4.69E-13 3.64E-13 2.87E-13 4.13E-13 6.41E-13 5.53E-13 6.69E-13 5.73E-13 5.49E-13 2.68E-12 4.94E-08 -2.1023E+00 -1.1540E+00 -1.1540E+00 -1.1540E+00 -9.6411E-01 -3.9395E-01 -3.7523E-01 -3.7523E-01 -3.1065E-01 -3.1065E-01 -2.9816E-01 4.5339E-02 6.6551E-02 6.6551E-02 7.2814E-02 8.3961E-02 8.3961E-02 1.9828E-01 1.9828E-01 2.0881E-01 3.3466E-01 3.3613E-01 3.3613E-01 4.6401E-01 4.6401E-01 5.0914E-01 5.1472E-01 5.1472E-01 5.6826E-01 5.6826E-01 prteigrs : nnsclo,ikpt= 30 28 max resid (incl. the buffer)= 4.94011E-08 Non-SCF case, kpt 29 ( 0.34444 0.34444 0.34444), residuals and eigenvalues= 2.70E-13 2.88E-13 5.49E-13 6.31E-13 7.29E-13 4.30E-13 4.37E-13 8.45E-13 1.94E-13 5.53E-13 5.79E-13 8.31E-13 4.92E-13 3.08E-13 4.43E-13 5.90E-13 6.71E-13 2.44E-13 3.36E-13 5.05E-13 3.16E-13 9.38E-13 3.75E-13 5.67E-13 3.06E-13 9.97E-13 4.39E-13 4.87E-13 2.27E-12 4.06E-08 -2.1023E+00 -1.1540E+00 -1.1540E+00 -1.1540E+00 -9.6415E-01 -3.9511E-01 -3.7549E-01 -3.7549E-01 -3.1021E-01 -3.1021E-01 -2.9733E-01 4.6061E-02 6.7393E-02 6.7393E-02 7.3603E-02 8.4648E-02 8.4648E-02 1.9718E-01 1.9718E-01 2.0811E-01 3.3357E-01 3.3513E-01 3.3513E-01 4.6212E-01 4.6212E-01 5.1008E-01 5.1561E-01 5.1561E-01 5.6715E-01 5.6715E-01 prteigrs : nnsclo,ikpt= 30 29 max resid (incl. the buffer)= 4.06185E-08 Non-SCF case, kpt 30 ( 0.33889 0.33889 0.33889), residuals and eigenvalues= 2.75E-13 3.60E-13 4.58E-13 6.98E-13 8.50E-13 4.34E-13 4.68E-13 7.12E-13 1.96E-13 3.95E-13 5.44E-13 6.72E-13 4.86E-13 3.37E-13 5.25E-13 5.85E-13 5.87E-13 2.45E-13 3.35E-13 6.71E-13 2.75E-13 6.75E-13 4.07E-13 2.88E-13 3.93E-13 8.82E-13 4.61E-13 5.39E-13 7.70E-13 3.12E-09 -2.1023E+00 -1.1540E+00 -1.1540E+00 -1.1540E+00 -9.6419E-01 -3.9624E-01 -3.7575E-01 -3.7575E-01 -3.0977E-01 -3.0977E-01 -2.9652E-01 4.6728E-02 6.8252E-02 6.8252E-02 7.4545E-02 8.5372E-02 8.5372E-02 1.9609E-01 1.9609E-01 2.0739E-01 3.3245E-01 3.3410E-01 3.3410E-01 4.6018E-01 4.6018E-01 5.1095E-01 5.1635E-01 5.1635E-01 5.6611E-01 5.6611E-01 prteigrs : nnsclo,ikpt= 30 30 max resid (incl. the buffer)= 3.12388E-09 Non-SCF case, kpt 31 ( 0.33333 0.33333 0.33333), residuals and eigenvalues= 2.82E-13 4.22E-13 4.22E-13 7.75E-13 2.40E-13 4.37E-13 5.86E-13 5.89E-13 2.02E-13 3.28E-13 4.96E-13 4.04E-13 4.88E-13 3.51E-13 6.15E-13 6.88E-13 6.62E-13 2.50E-13 3.84E-13 7.09E-13 2.23E-13 4.56E-13 4.17E-13 3.73E-13 4.75E-13 7.10E-13 4.43E-13 5.58E-13 2.40E-12 3.22E-09 -2.1023E+00 -1.1540E+00 -1.1540E+00 -1.1540E+00 -9.6423E-01 -3.9737E-01 -3.7601E-01 -3.7601E-01 -3.0933E-01 -3.0933E-01 -2.9576E-01 4.7342E-02 6.9125E-02 6.9125E-02 7.5638E-02 8.6133E-02 8.6133E-02 1.9501E-01 1.9501E-01 2.0667E-01 3.3131E-01 3.3304E-01 3.3304E-01 4.5819E-01 4.5819E-01 5.1174E-01 5.1692E-01 5.1692E-01 5.6516E-01 5.6516E-01 prteigrs : nnsclo,ikpt= 30 31 max resid (incl. the buffer)= 3.21528E-09 Non-SCF case, kpt 32 ( 0.32778 0.32778 0.32778), residuals and eigenvalues= 2.50E-13 2.40E-13 6.18E-13 4.97E-13 6.50E-13 3.34E-13 7.38E-13 7.82E-13 4.88E-13 4.40E-13 6.16E-13 7.53E-13 2.88E-13 7.59E-13 4.74E-13 7.51E-13 4.82E-13 4.56E-13 7.16E-13 8.24E-13 3.93E-13 7.69E-13 6.62E-13 6.49E-13 7.52E-13 8.85E-13 4.62E-13 4.42E-13 1.93E-11 4.07E-09 -2.1023E+00 -1.1540E+00 -1.1540E+00 -1.1540E+00 -9.6428E-01 -3.9848E-01 -3.7625E-01 -3.7625E-01 -3.0891E-01 -3.0891E-01 -2.9503E-01 4.7910E-02 7.0013E-02 7.0013E-02 7.6879E-02 8.6932E-02 8.6932E-02 1.9396E-01 1.9396E-01 2.0593E-01 3.3014E-01 3.3195E-01 3.3195E-01 4.5616E-01 4.5616E-01 5.1246E-01 5.1730E-01 5.1730E-01 5.6430E-01 5.6430E-01 prteigrs : nnsclo,ikpt= 30 32 max resid (incl. the buffer)= 4.07328E-09 Non-SCF case, kpt 33 ( 0.32222 0.32222 0.32222), residuals and eigenvalues= 9.10E-13 2.42E-13 3.26E-13 6.09E-13 5.21E-13 2.04E-13 5.89E-13 9.82E-13 5.40E-13 3.03E-13 3.50E-13 6.97E-13 8.92E-13 5.60E-13 4.15E-13 3.77E-13 2.50E-13 3.46E-13 2.61E-13 3.55E-13 2.69E-13 1.74E-13 2.28E-13 7.65E-13 9.62E-13 9.15E-13 1.54E-13 5.03E-13 1.15E-11 2.30E-09 -2.1023E+00 -1.1540E+00 -1.1539E+00 -1.1539E+00 -9.6432E-01 -3.9956E-01 -3.7649E-01 -3.7649E-01 -3.0850E-01 -3.0850E-01 -2.9435E-01 4.8440E-02 7.0912E-02 7.0912E-02 7.8260E-02 8.7770E-02 8.7770E-02 1.9293E-01 1.9293E-01 2.0518E-01 3.2894E-01 3.3085E-01 3.3085E-01 4.5408E-01 4.5408E-01 5.1310E-01 5.1748E-01 5.1748E-01 5.6356E-01 5.6356E-01 prteigrs : nnsclo,ikpt= 30 33 max resid (incl. the buffer)= 2.30448E-09 Non-SCF case, kpt 34 ( 0.31667 0.31667 0.31667), residuals and eigenvalues= 9.23E-13 2.68E-13 4.34E-13 6.03E-13 4.45E-13 2.37E-13 4.42E-13 2.90E-13 4.21E-13 3.55E-13 3.13E-13 6.04E-13 6.72E-13 5.15E-13 7.56E-13 4.33E-13 3.19E-13 7.30E-13 5.09E-13 3.79E-13 9.50E-13 1.42E-13 2.11E-13 6.91E-13 8.36E-13 3.11E-13 9.13E-13 4.16E-13 8.77E-12 2.32E-09 -2.1023E+00 -1.1539E+00 -1.1539E+00 -1.1539E+00 -9.6436E-01 -4.0063E-01 -3.7673E-01 -3.7673E-01 -3.0809E-01 -3.0809E-01 -2.9371E-01 4.8941E-02 7.1821E-02 7.1821E-02 7.9773E-02 8.8649E-02 8.8649E-02 1.9193E-01 1.9193E-01 2.0442E-01 3.2772E-01 3.2971E-01 3.2971E-01 4.5197E-01 4.5197E-01 5.1366E-01 5.1744E-01 5.1744E-01 5.6293E-01 5.6293E-01 prteigrs : nnsclo,ikpt= 30 34 max resid (incl. the buffer)= 2.31508E-09 Non-SCF case, kpt 35 ( 0.31111 0.31111 0.31111), residuals and eigenvalues= 9.66E-13 2.96E-13 5.69E-13 5.88E-13 3.83E-13 2.60E-13 3.49E-13 2.88E-13 3.26E-13 3.36E-13 2.88E-13 5.76E-13 4.67E-13 4.82E-13 1.64E-13 3.76E-13 3.28E-13 6.35E-13 6.00E-13 4.92E-13 7.02E-13 1.71E-13 2.19E-13 5.59E-13 9.83E-13 4.27E-13 7.12E-13 9.88E-13 6.42E-12 2.52E-09 -2.1023E+00 -1.1539E+00 -1.1539E+00 -1.1539E+00 -9.6441E-01 -4.0168E-01 -3.7695E-01 -3.7695E-01 -3.0770E-01 -3.0770E-01 -2.9311E-01 4.9423E-02 7.2739E-02 7.2739E-02 8.1409E-02 8.9569E-02 8.9569E-02 1.9096E-01 1.9096E-01 2.0365E-01 3.2647E-01 3.2856E-01 3.2856E-01 4.4981E-01 4.4981E-01 5.1414E-01 5.1717E-01 5.1717E-01 5.6242E-01 5.6242E-01 prteigrs : nnsclo,ikpt= 30 35 max resid (incl. the buffer)= 2.51695E-09 Non-SCF case, kpt 36 ( 0.30556 0.30556 0.30556), residuals and eigenvalues= 2.60E-13 3.27E-13 7.40E-13 5.49E-13 3.44E-13 2.66E-13 4.15E-13 9.43E-13 3.89E-13 2.54E-13 2.69E-13 5.49E-13 5.83E-13 6.52E-13 2.38E-13 3.01E-13 4.08E-13 4.20E-13 7.90E-13 7.03E-13 7.48E-13 2.06E-13 2.31E-13 4.79E-13 4.61E-13 5.74E-13 1.29E-13 2.99E-13 4.20E-12 2.81E-09 -2.1023E+00 -1.1539E+00 -1.1539E+00 -1.1539E+00 -9.6445E-01 -4.0271E-01 -3.7716E-01 -3.7716E-01 -3.0732E-01 -3.0732E-01 -2.9256E-01 4.9897E-02 7.3664E-02 7.3664E-02 8.3158E-02 9.0530E-02 9.0530E-02 1.9003E-01 1.9003E-01 2.0288E-01 3.2520E-01 3.2738E-01 3.2738E-01 4.4762E-01 4.4762E-01 5.1454E-01 5.1668E-01 5.1668E-01 5.6202E-01 5.6202E-01 prteigrs : nnsclo,ikpt= 30 36 max resid (incl. the buffer)= 2.80597E-09 Non-SCF case, kpt 37 ( 0.30000 0.30000 0.30000), residuals and eigenvalues= 6.63E-13 5.23E-13 2.62E-13 3.35E-13 4.93E-13 2.49E-13 3.57E-13 5.14E-13 9.79E-13 7.58E-13 4.59E-13 3.49E-13 6.01E-13 8.22E-13 8.41E-13 3.75E-13 5.91E-13 4.05E-13 5.61E-13 8.48E-13 7.06E-13 5.79E-13 7.98E-13 8.60E-13 6.54E-13 2.68E-13 6.46E-13 2.18E-13 2.56E-13 3.26E-09 -2.1023E+00 -1.1539E+00 -1.1539E+00 -1.1539E+00 -9.6450E-01 -4.0372E-01 -3.7737E-01 -3.7737E-01 -3.0696E-01 -3.0696E-01 -2.9206E-01 5.0372E-02 7.4594E-02 7.4594E-02 8.5013E-02 9.1533E-02 9.1533E-02 1.8913E-01 1.8913E-01 2.0210E-01 3.2391E-01 3.2619E-01 3.2619E-01 4.4540E-01 4.4540E-01 5.1486E-01 5.1598E-01 5.1598E-01 5.6173E-01 5.6173E-01 prteigrs : nnsclo,ikpt= 30 37 max resid (incl. the buffer)= 3.25815E-09 Non-SCF case, kpt 38 ( 0.29444 0.29444 0.29444), residuals and eigenvalues= 3.97E-13 8.38E-13 7.18E-13 7.31E-13 6.90E-13 1.69E-13 9.14E-13 5.63E-13 2.61E-13 3.03E-13 8.38E-13 4.53E-13 4.11E-13 3.97E-13 5.55E-13 4.71E-13 4.52E-13 6.58E-13 7.31E-13 9.24E-13 2.83E-13 6.55E-13 6.96E-13 3.48E-13 3.60E-13 1.51E-13 2.69E-13 4.29E-13 4.70E-13 1.17E-08 -2.1023E+00 -1.1539E+00 -1.1538E+00 -1.1538E+00 -9.6454E-01 -4.0470E-01 -3.7756E-01 -3.7756E-01 -3.0661E-01 -3.0661E-01 -2.9160E-01 5.0857E-02 7.5526E-02 7.5526E-02 8.6962E-02 9.2579E-02 9.2579E-02 1.8827E-01 1.8827E-01 2.0131E-01 3.2260E-01 3.2497E-01 3.2497E-01 4.4314E-01 4.4314E-01 5.1506E-01 5.1506E-01 5.1510E-01 5.6153E-01 5.6153E-01 prteigrs : nnsclo,ikpt= 30 38 max resid (incl. the buffer)= 1.17229E-08 Non-SCF case, kpt 39 ( 0.28889 0.28889 0.28889), residuals and eigenvalues= 5.60E-13 3.65E-13 8.33E-13 1.75E-13 6.28E-13 8.44E-13 5.51E-13 5.69E-13 4.48E-13 4.53E-13 4.32E-13 2.64E-13 7.46E-13 5.18E-13 4.25E-13 2.66E-13 1.39E-13 5.99E-13 5.16E-13 4.50E-13 8.23E-13 3.99E-13 3.03E-13 9.62E-13 2.18E-13 5.48E-14 3.36E-13 8.05E-13 2.06E-11 3.36E-08 -2.1023E+00 -1.1538E+00 -1.1538E+00 -1.1538E+00 -9.6459E-01 -4.0566E-01 -3.7775E-01 -3.7775E-01 -3.0628E-01 -3.0628E-01 -2.9120E-01 5.1361E-02 7.6461E-02 7.6461E-02 8.8998E-02 9.3667E-02 9.3667E-02 1.8745E-01 1.8745E-01 2.0052E-01 3.2126E-01 3.2373E-01 3.2373E-01 4.4085E-01 4.4085E-01 5.1394E-01 5.1394E-01 5.1526E-01 5.6140E-01 5.6140E-01 prteigrs : nnsclo,ikpt= 30 39 max resid (incl. the buffer)= 3.35789E-08 Non-SCF case, kpt 40 ( 0.28333 0.28333 0.28333), residuals and eigenvalues= 7.99E-13 5.08E-13 2.62E-13 5.97E-13 4.27E-13 3.43E-13 5.53E-13 5.00E-13 2.37E-13 3.20E-13 2.29E-13 3.90E-13 2.64E-13 3.29E-13 3.63E-13 6.45E-13 1.49E-13 5.85E-13 7.24E-13 5.85E-13 5.84E-13 1.71E-13 2.74E-13 5.26E-13 2.74E-13 7.12E-14 6.51E-13 2.16E-13 1.23E-11 5.07E-08 -2.1023E+00 -1.1538E+00 -1.1538E+00 -1.1538E+00 -9.6464E-01 -4.0659E-01 -3.7792E-01 -3.7792E-01 -3.0596E-01 -3.0596E-01 -2.9084E-01 5.1891E-02 7.7396E-02 7.7396E-02 9.1114E-02 9.4799E-02 9.4799E-02 1.8668E-01 1.8668E-01 1.9972E-01 3.1990E-01 3.2247E-01 3.2247E-01 4.3853E-01 4.3853E-01 5.1264E-01 5.1264E-01 5.1535E-01 5.6133E-01 5.6133E-01 prteigrs : nnsclo,ikpt= 30 40 max resid (incl. the buffer)= 5.07277E-08 Non-SCF case, kpt 41 ( 0.27778 0.27778 0.27778), residuals and eigenvalues= 8.92E-13 4.41E-13 2.89E-13 6.54E-13 7.75E-13 4.42E-13 6.52E-13 6.32E-13 4.93E-13 4.55E-13 2.96E-13 4.78E-13 4.91E-13 2.82E-13 4.17E-13 6.76E-13 1.81E-13 5.87E-13 5.28E-13 1.49E-13 7.23E-13 1.35E-13 2.60E-13 6.68E-13 3.78E-13 2.40E-13 5.96E-13 5.60E-13 1.42E-11 1.18E-08 -2.1023E+00 -1.1538E+00 -1.1538E+00 -1.1538E+00 -9.6469E-01 -4.0750E-01 -3.7808E-01 -3.7808E-01 -3.0566E-01 -3.0566E-01 -2.9054E-01 5.2452E-02 7.8331E-02 7.8331E-02 9.3303E-02 9.5975E-02 9.5975E-02 1.8595E-01 1.8595E-01 1.9892E-01 3.1853E-01 3.2120E-01 3.2120E-01 4.3618E-01 4.3618E-01 5.1118E-01 5.1118E-01 5.1537E-01 5.6130E-01 5.6130E-01 prteigrs : nnsclo,ikpt= 30 41 max resid (incl. the buffer)= 1.17917E-08 Non-SCF case, kpt 42 ( 0.27222 0.27222 0.27222), residuals and eigenvalues= 8.98E-13 4.48E-13 2.72E-13 5.63E-13 7.40E-13 4.56E-13 6.85E-13 5.79E-13 5.06E-13 3.76E-13 3.15E-13 4.27E-13 4.49E-13 6.29E-13 1.24E-13 6.44E-13 1.60E-13 3.19E-13 3.39E-13 2.69E-13 5.72E-13 8.90E-13 9.16E-13 8.59E-13 5.25E-13 3.63E-13 8.16E-13 7.14E-13 1.07E-11 6.86E-09 -2.1023E+00 -1.1538E+00 -1.1538E+00 -1.1538E+00 -9.6474E-01 -4.0838E-01 -3.7823E-01 -3.7823E-01 -3.0538E-01 -3.0538E-01 -2.9028E-01 5.3051E-02 7.9262E-02 7.9262E-02 9.5558E-02 9.7194E-02 9.7194E-02 1.8528E-01 1.8528E-01 1.9812E-01 3.1713E-01 3.1991E-01 3.1991E-01 4.3381E-01 4.3381E-01 5.0957E-01 5.0957E-01 5.1531E-01 5.6129E-01 5.6129E-01 prteigrs : nnsclo,ikpt= 30 42 max resid (incl. the buffer)= 6.85528E-09 Non-SCF case, kpt 43 ( 0.26667 0.26667 0.26667), residuals and eigenvalues= 6.28E-13 3.46E-13 9.00E-13 1.55E-13 7.81E-13 3.57E-13 6.23E-13 2.66E-13 4.38E-13 2.98E-13 3.02E-13 7.47E-13 3.34E-13 8.00E-13 3.59E-13 7.04E-13 2.84E-13 5.85E-13 5.60E-13 6.60E-13 8.99E-13 2.82E-13 3.00E-13 4.16E-13 5.06E-13 4.13E-13 3.07E-13 7.79E-13 2.20E-12 5.39E-09 -2.1023E+00 -1.1538E+00 -1.1537E+00 -1.1537E+00 -9.6479E-01 -4.0923E-01 -3.7837E-01 -3.7837E-01 -3.0511E-01 -3.0511E-01 -2.9008E-01 5.3692E-02 8.0190E-02 8.0190E-02 9.7874E-02 9.8456E-02 9.8456E-02 1.8465E-01 1.8465E-01 1.9732E-01 3.1572E-01 3.1860E-01 3.1860E-01 4.3142E-01 4.3142E-01 5.0783E-01 5.0783E-01 5.1519E-01 5.6128E-01 5.6128E-01 prteigrs : nnsclo,ikpt= 30 43 max resid (incl. the buffer)= 5.38642E-09 Non-SCF case, kpt 44 ( 0.26111 0.26111 0.26111), residuals and eigenvalues= 4.74E-13 3.99E-13 4.05E-13 1.40E-13 1.32E-13 3.66E-13 3.88E-13 3.51E-13 2.82E-13 3.17E-13 2.21E-13 8.05E-13 3.79E-13 7.06E-13 7.35E-13 5.39E-13 2.70E-13 2.09E-13 4.12E-13 5.68E-13 2.82E-13 4.10E-13 3.56E-13 5.75E-13 4.35E-13 6.98E-13 8.73E-13 8.88E-13 3.41E-13 1.03E-08 -2.1023E+00 -1.1537E+00 -1.1537E+00 -1.1537E+00 -9.6484E-01 -4.1006E-01 -3.7850E-01 -3.7850E-01 -3.0487E-01 -3.0487E-01 -2.8993E-01 5.4376E-02 8.1110E-02 8.1110E-02 9.9760E-02 9.9760E-02 1.0025E-01 1.8408E-01 1.8408E-01 1.9652E-01 3.1430E-01 3.1728E-01 3.1728E-01 4.2901E-01 4.2901E-01 5.0597E-01 5.0597E-01 5.1500E-01 5.6125E-01 5.6125E-01 prteigrs : nnsclo,ikpt= 30 44 max resid (incl. the buffer)= 1.02963E-08 Non-SCF case, kpt 45 ( 0.25556 0.25556 0.25556), residuals and eigenvalues= 4.83E-13 3.94E-13 4.44E-13 1.38E-13 1.26E-13 3.25E-13 3.67E-13 3.28E-13 3.06E-13 3.56E-13 2.73E-13 2.85E-13 3.84E-13 9.13E-13 6.88E-13 4.97E-13 3.59E-13 2.56E-13 5.33E-13 7.95E-13 3.34E-13 4.49E-13 4.76E-13 4.53E-13 3.28E-13 1.60E-13 3.40E-13 9.21E-13 9.42E-13 2.45E-08 -2.1023E+00 -1.1537E+00 -1.1537E+00 -1.1537E+00 -9.6489E-01 -4.1085E-01 -3.7862E-01 -3.7862E-01 -3.0464E-01 -3.0464E-01 -2.8982E-01 5.5108E-02 8.2025E-02 8.2025E-02 1.0111E-01 1.0111E-01 1.0267E-01 1.8357E-01 1.8357E-01 1.9572E-01 3.1285E-01 3.1594E-01 3.1594E-01 4.2657E-01 4.2657E-01 5.0400E-01 5.0400E-01 5.1474E-01 5.6120E-01 5.6120E-01 prteigrs : nnsclo,ikpt= 30 45 max resid (incl. the buffer)= 2.44708E-08 Non-SCF case, kpt 46 ( 0.25000 0.25000 0.25000), residuals and eigenvalues= 4.83E-13 3.94E-13 4.95E-13 1.40E-13 9.43E-13 9.00E-13 3.36E-13 3.08E-13 3.40E-13 4.46E-13 3.45E-13 3.91E-13 4.31E-13 3.10E-13 6.79E-13 5.04E-13 3.57E-13 3.30E-13 6.54E-13 9.27E-13 4.26E-13 5.53E-13 5.55E-13 7.67E-13 6.74E-13 7.13E-13 8.32E-13 7.22E-13 2.14E-13 7.90E-09 -2.1023E+00 -1.1537E+00 -1.1537E+00 -1.1537E+00 -9.6494E-01 -4.1162E-01 -3.7873E-01 -3.7873E-01 -3.0443E-01 -3.0443E-01 -2.8977E-01 5.5890E-02 8.2930E-02 8.2930E-02 1.0250E-01 1.0250E-01 1.0513E-01 1.8311E-01 1.8311E-01 1.9493E-01 3.1140E-01 3.1459E-01 3.1459E-01 4.2413E-01 4.2413E-01 5.0195E-01 5.0195E-01 5.1443E-01 5.6111E-01 5.6111E-01 prteigrs : nnsclo,ikpt= 30 46 max resid (incl. the buffer)= 7.90243E-09 Non-SCF case, kpt 47 ( 0.24444 0.24444 0.24444), residuals and eigenvalues= 4.77E-13 3.96E-13 5.47E-13 1.46E-13 8.45E-13 7.35E-13 3.15E-13 2.92E-13 3.85E-13 5.68E-13 4.51E-13 5.13E-13 6.30E-13 4.81E-13 6.54E-13 4.97E-13 8.62E-13 4.23E-13 6.88E-13 4.34E-13 5.74E-13 6.98E-13 6.54E-13 8.40E-13 8.02E-13 4.38E-13 6.63E-13 5.37E-13 3.09E-13 7.32E-09 -2.1023E+00 -1.1537E+00 -1.1537E+00 -1.1537E+00 -9.6499E-01 -4.1236E-01 -3.7882E-01 -3.7882E-01 -3.0424E-01 -3.0424E-01 -2.8977E-01 5.6721E-02 8.3826E-02 8.3826E-02 1.0393E-01 1.0393E-01 1.0764E-01 1.8271E-01 1.8271E-01 1.9413E-01 3.0993E-01 3.1323E-01 3.1323E-01 4.2166E-01 4.2166E-01 4.9981E-01 4.9981E-01 5.1405E-01 5.6098E-01 5.6098E-01 prteigrs : nnsclo,ikpt= 30 47 max resid (incl. the buffer)= 7.31654E-09 Non-SCF case, kpt 48 ( 0.23889 0.23889 0.23889), residuals and eigenvalues= 4.55E-13 3.52E-13 5.90E-13 1.53E-13 7.07E-13 4.69E-13 2.95E-13 2.68E-13 4.38E-13 7.12E-13 5.57E-13 6.35E-13 7.57E-13 6.45E-13 5.24E-13 3.49E-13 2.54E-13 5.53E-13 7.00E-13 9.09E-13 6.49E-13 7.21E-13 8.30E-13 6.77E-13 4.42E-13 5.67E-13 7.39E-13 9.49E-13 2.01E-13 1.94E-08 -2.1023E+00 -1.1537E+00 -1.1536E+00 -1.1536E+00 -9.6504E-01 -4.1307E-01 -3.7890E-01 -3.7890E-01 -3.0408E-01 -3.0408E-01 -2.8981E-01 5.7603E-02 8.4710E-02 8.4710E-02 1.0540E-01 1.0540E-01 1.1019E-01 1.8237E-01 1.8237E-01 1.9335E-01 3.0845E-01 3.1185E-01 3.1185E-01 4.1918E-01 4.1918E-01 4.9761E-01 4.9761E-01 5.1362E-01 5.6079E-01 5.6079E-01 prteigrs : nnsclo,ikpt= 30 48 max resid (incl. the buffer)= 1.93757E-08 Non-SCF case, kpt 49 ( 0.23333 0.23333 0.23333), residuals and eigenvalues= 4.14E-13 2.88E-13 3.14E-13 6.85E-13 3.98E-13 8.21E-13 2.57E-13 5.82E-13 3.17E-13 4.09E-13 6.14E-13 4.19E-13 3.15E-13 5.28E-13 5.42E-13 8.80E-13 4.58E-13 8.50E-13 4.32E-13 2.62E-13 3.53E-13 5.30E-13 5.41E-13 2.53E-13 1.81E-13 2.04E-13 9.19E-13 8.27E-13 1.28E-12 2.35E-07 -2.1023E+00 -1.1536E+00 -1.1536E+00 -1.1536E+00 -9.6509E-01 -4.1375E-01 -3.7897E-01 -3.7897E-01 -3.0393E-01 -3.0393E-01 -2.8990E-01 5.8537E-02 8.5581E-02 8.5581E-02 1.0691E-01 1.0691E-01 1.1278E-01 1.8210E-01 1.8210E-01 1.9256E-01 3.0696E-01 3.1046E-01 3.1046E-01 4.1670E-01 4.1670E-01 4.9535E-01 4.9535E-01 5.1313E-01 5.6054E-01 5.6054E-01 prteigrs : nnsclo,ikpt= 30 49 max resid (incl. the buffer)= 2.34754E-07 Non-SCF case, kpt 50 ( 0.22778 0.22778 0.22778), residuals and eigenvalues= 5.59E-13 5.13E-13 2.58E-13 7.32E-13 3.80E-13 6.07E-13 2.66E-13 4.05E-13 2.01E-13 4.34E-13 4.34E-13 3.41E-13 3.01E-13 3.98E-13 4.71E-13 6.29E-13 6.12E-13 5.34E-13 2.20E-13 5.97E-13 2.11E-13 6.19E-13 5.48E-13 6.42E-13 5.93E-13 4.35E-13 5.11E-13 3.75E-13 3.58E-13 3.10E-07 -2.1023E+00 -1.1536E+00 -1.1536E+00 -1.1536E+00 -9.6515E-01 -4.1441E-01 -3.7903E-01 -3.7903E-01 -3.0380E-01 -3.0380E-01 -2.9004E-01 5.9521E-02 8.6438E-02 8.6438E-02 1.0847E-01 1.0847E-01 1.1539E-01 1.8188E-01 1.8188E-01 1.9179E-01 3.0546E-01 3.0906E-01 3.0906E-01 4.1420E-01 4.1420E-01 4.9303E-01 4.9303E-01 5.1258E-01 5.6023E-01 5.6023E-01 prteigrs : nnsclo,ikpt= 30 50 max resid (incl. the buffer)= 3.09569E-07 Non-SCF case, kpt 51 ( 0.22222 0.22222 0.22222), residuals and eigenvalues= 3.25E-13 8.87E-13 3.40E-13 7.15E-13 4.28E-13 6.60E-13 5.28E-13 5.37E-13 4.88E-13 7.42E-13 3.62E-13 4.84E-13 8.90E-13 6.16E-13 2.78E-13 1.82E-13 4.90E-13 3.19E-13 4.21E-13 1.84E-13 4.15E-13 1.14E-13 2.56E-13 2.67E-13 2.47E-13 8.56E-13 3.89E-13 4.16E-13 8.66E-13 3.07E-07 -2.1023E+00 -1.1536E+00 -1.1536E+00 -1.1536E+00 -9.6520E-01 -4.1503E-01 -3.7908E-01 -3.7908E-01 -3.0369E-01 -3.0369E-01 -2.9022E-01 6.0554E-02 8.7279E-02 8.7279E-02 1.1006E-01 1.1006E-01 1.1804E-01 1.8173E-01 1.8173E-01 1.9102E-01 3.0395E-01 3.0765E-01 3.0765E-01 4.1170E-01 4.1170E-01 4.9067E-01 4.9067E-01 5.1197E-01 5.5985E-01 5.5985E-01 prteigrs : nnsclo,ikpt= 30 51 max resid (incl. the buffer)= 3.06874E-07 Non-SCF case, kpt 52 ( 0.21667 0.21667 0.21667), residuals and eigenvalues= 5.16E-13 7.66E-13 1.91E-13 3.23E-13 9.74E-13 8.93E-13 6.56E-13 7.75E-13 2.01E-13 7.44E-13 2.87E-13 9.49E-13 9.26E-13 4.43E-13 8.01E-13 5.69E-13 7.21E-13 2.12E-13 3.15E-13 2.97E-13 2.64E-13 5.55E-13 2.21E-13 3.71E-13 4.43E-13 2.78E-13 6.82E-13 8.89E-13 4.00E-14 4.99E-08 -2.1023E+00 -1.1536E+00 -1.1536E+00 -1.1536E+00 -9.6525E-01 -4.1562E-01 -3.7912E-01 -3.7912E-01 -3.0360E-01 -3.0360E-01 -2.9044E-01 6.1636E-02 8.8102E-02 8.8102E-02 1.1168E-01 1.1168E-01 1.2071E-01 1.8165E-01 1.8165E-01 1.9025E-01 3.0244E-01 3.0623E-01 3.0623E-01 4.0919E-01 4.0919E-01 4.8827E-01 4.8827E-01 5.1131E-01 5.5941E-01 5.5941E-01 prteigrs : nnsclo,ikpt= 30 52 max resid (incl. the buffer)= 4.99241E-08 Non-SCF case, kpt 53 ( 0.21111 0.21111 0.21111), residuals and eigenvalues= 5.45E-13 6.87E-13 1.87E-13 3.63E-13 8.17E-13 8.99E-13 6.17E-13 7.33E-13 2.05E-13 8.06E-13 2.47E-13 9.29E-13 6.16E-13 5.77E-13 8.94E-13 5.56E-13 9.17E-13 2.42E-13 3.84E-13 3.14E-13 2.18E-13 5.20E-13 3.01E-13 4.14E-13 4.35E-13 4.09E-13 5.90E-13 2.99E-13 1.48E-13 1.50E-07 -2.1023E+00 -1.1536E+00 -1.1535E+00 -1.1535E+00 -9.6530E-01 -4.1619E-01 -3.7914E-01 -3.7914E-01 -3.0353E-01 -3.0353E-01 -2.9071E-01 6.2763E-02 8.8908E-02 8.8908E-02 1.1335E-01 1.1335E-01 1.2340E-01 1.8163E-01 1.8163E-01 1.8950E-01 3.0092E-01 3.0480E-01 3.0480E-01 4.0668E-01 4.0668E-01 4.8584E-01 4.8584E-01 5.1059E-01 5.5891E-01 5.5891E-01 prteigrs : nnsclo,ikpt= 30 53 max resid (incl. the buffer)= 1.49791E-07 Non-SCF case, kpt 54 ( 0.20556 0.20556 0.20556), residuals and eigenvalues= 5.83E-13 6.13E-13 1.91E-13 3.57E-13 7.00E-13 9.34E-13 5.79E-13 6.17E-13 2.35E-13 8.81E-13 2.20E-13 9.21E-13 2.54E-13 8.20E-13 1.15E-13 2.54E-13 2.51E-13 4.76E-13 7.13E-13 2.85E-13 2.04E-13 4.14E-13 3.99E-13 2.72E-13 2.79E-13 2.46E-13 3.43E-13 3.62E-13 2.67E-13 4.48E-07 -2.1023E+00 -1.1535E+00 -1.1535E+00 -1.1535E+00 -9.6535E-01 -4.1673E-01 -3.7916E-01 -3.7916E-01 -3.0347E-01 -3.0347E-01 -2.9101E-01 6.3934E-02 8.9693E-02 8.9693E-02 1.1505E-01 1.1505E-01 1.2611E-01 1.8167E-01 1.8167E-01 1.8876E-01 2.9940E-01 3.0336E-01 3.0336E-01 4.0417E-01 4.0417E-01 4.8338E-01 4.8338E-01 5.0982E-01 5.5834E-01 5.5834E-01 prteigrs : nnsclo,ikpt= 30 54 max resid (incl. the buffer)= 4.47548E-07 Non-SCF case, kpt 55 ( 0.20000 0.20000 0.20000), residuals and eigenvalues= 2.78E-13 4.90E-13 3.99E-13 6.45E-13 3.16E-13 4.41E-13 4.92E-13 3.70E-13 3.93E-13 4.18E-13 4.99E-13 2.43E-13 5.20E-13 4.32E-13 7.63E-13 2.73E-13 3.34E-13 9.13E-13 2.59E-13 7.71E-13 3.95E-13 4.47E-13 3.45E-13 7.25E-13 4.68E-13 5.65E-13 5.07E-13 7.84E-13 7.53E-13 3.55E-07 -2.1023E+00 -1.1535E+00 -1.1535E+00 -1.1535E+00 -9.6541E-01 -4.1723E-01 -3.7916E-01 -3.7916E-01 -3.0344E-01 -3.0344E-01 -2.9135E-01 6.5147E-02 9.0457E-02 9.0457E-02 1.1678E-01 1.1678E-01 1.2884E-01 1.8178E-01 1.8178E-01 1.8802E-01 2.9788E-01 3.0191E-01 3.0191E-01 4.0167E-01 4.0167E-01 4.8090E-01 4.8090E-01 5.0898E-01 5.5771E-01 5.5771E-01 prteigrs : nnsclo,ikpt= 30 55 max resid (incl. the buffer)= 3.54652E-07 Non-SCF case, kpt 56 ( 0.19444 0.19444 0.19444), residuals and eigenvalues= 4.83E-13 2.18E-13 7.46E-13 8.26E-13 3.22E-13 9.18E-13 4.37E-13 2.37E-13 5.02E-13 2.66E-13 6.44E-13 3.48E-13 5.92E-13 2.86E-13 2.99E-13 9.41E-13 2.62E-13 4.18E-13 7.50E-13 5.56E-13 2.65E-13 3.67E-13 9.28E-13 6.36E-13 7.95E-13 6.91E-13 6.96E-13 3.00E-13 7.05E-13 9.92E-07 -2.1023E+00 -1.1535E+00 -1.1535E+00 -1.1535E+00 -9.6546E-01 -4.1771E-01 -3.7916E-01 -3.7916E-01 -3.0342E-01 -3.0342E-01 -2.9173E-01 6.6398E-02 9.1199E-02 9.1199E-02 1.1855E-01 1.1855E-01 1.3159E-01 1.8195E-01 1.8195E-01 1.8730E-01 2.9636E-01 3.0045E-01 3.0045E-01 3.9917E-01 3.9917E-01 4.7841E-01 4.7841E-01 5.0808E-01 5.5703E-01 5.5703E-01 prteigrs : nnsclo,ikpt= 30 56 max resid (incl. the buffer)= 9.92370E-07 Non-SCF case, kpt 57 ( 0.18889 0.18889 0.18889), residuals and eigenvalues= 4.87E-13 2.61E-13 7.46E-13 1.90E-13 3.28E-13 9.62E-13 4.58E-13 2.65E-13 5.03E-13 2.22E-13 3.17E-13 4.03E-13 6.56E-13 2.00E-13 3.57E-13 3.24E-13 3.13E-13 1.27E-13 3.17E-13 9.68E-13 5.46E-13 2.81E-13 2.04E-13 1.95E-13 6.50E-13 4.26E-13 4.65E-13 1.00E-12 2.44E-13 1.80E-06 -2.1023E+00 -1.1535E+00 -1.1535E+00 -1.1535E+00 -9.6551E-01 -4.1816E-01 -3.7914E-01 -3.7914E-01 -3.0342E-01 -3.0342E-01 -2.9214E-01 6.7685E-02 9.1918E-02 9.1918E-02 1.2035E-01 1.2035E-01 1.3434E-01 1.8219E-01 1.8219E-01 1.8659E-01 2.9483E-01 2.9898E-01 2.9898E-01 3.9667E-01 3.9667E-01 4.7590E-01 4.7590E-01 5.0711E-01 5.5629E-01 5.5630E-01 prteigrs : nnsclo,ikpt= 30 57 max resid (incl. the buffer)= 1.79828E-06 Non-SCF case, kpt 58 ( 0.18333 0.18333 0.18333), residuals and eigenvalues= 3.77E-13 2.61E-13 2.17E-13 5.15E-13 9.29E-13 4.63E-13 3.86E-13 8.87E-13 4.37E-13 4.93E-13 4.25E-13 4.92E-13 7.24E-13 4.10E-13 5.76E-13 4.00E-13 3.40E-13 5.41E-13 5.13E-13 9.48E-13 6.39E-13 7.04E-13 2.96E-13 5.78E-13 8.93E-13 4.68E-13 5.62E-13 5.10E-13 2.20E-14 5.46E-07 -2.1023E+00 -1.1535E+00 -1.1534E+00 -1.1534E+00 -9.6556E-01 -4.1859E-01 -3.7911E-01 -3.7911E-01 -3.0344E-01 -3.0344E-01 -2.9258E-01 6.9003E-02 9.2612E-02 9.2612E-02 1.2218E-01 1.2218E-01 1.3711E-01 1.8249E-01 1.8249E-01 1.8589E-01 2.9331E-01 2.9751E-01 2.9751E-01 3.9419E-01 3.9419E-01 4.7339E-01 4.7339E-01 5.0608E-01 5.5551E-01 5.5551E-01 prteigrs : nnsclo,ikpt= 30 58 max resid (incl. the buffer)= 5.45765E-07 Non-SCF case, kpt 59 ( 0.17778 0.17778 0.17778), residuals and eigenvalues= 4.36E-13 4.03E-13 2.32E-13 5.08E-13 9.74E-13 5.01E-13 5.55E-13 5.98E-13 4.24E-13 3.88E-13 4.44E-13 2.70E-13 6.93E-13 3.51E-13 5.74E-13 3.47E-13 3.15E-13 4.79E-13 1.49E-13 5.92E-13 2.58E-13 3.22E-13 2.07E-13 7.34E-13 3.95E-13 5.39E-13 5.17E-13 5.46E-13 2.26E-13 6.82E-07 -2.1023E+00 -1.1534E+00 -1.1534E+00 -1.1534E+00 -9.6561E-01 -4.1898E-01 -3.7908E-01 -3.7908E-01 -3.0347E-01 -3.0347E-01 -2.9305E-01 7.0350E-02 9.3282E-02 9.3282E-02 1.2404E-01 1.2404E-01 1.3988E-01 1.8285E-01 1.8285E-01 1.8520E-01 2.9180E-01 2.9603E-01 2.9603E-01 3.9172E-01 3.9172E-01 4.7088E-01 4.7088E-01 5.0497E-01 5.5468E-01 5.5468E-01 prteigrs : nnsclo,ikpt= 30 59 max resid (incl. the buffer)= 6.82361E-07 Non-SCF case, kpt 60 ( 0.17222 0.17222 0.17222), residuals and eigenvalues= 6.29E-13 3.75E-13 2.29E-13 6.17E-13 2.64E-13 5.27E-13 3.74E-13 7.61E-13 4.69E-13 4.02E-13 5.09E-13 6.07E-13 6.94E-13 3.26E-13 6.79E-13 3.28E-13 3.04E-13 5.18E-13 8.92E-13 6.00E-13 5.04E-13 4.60E-13 2.23E-13 8.45E-13 7.88E-13 1.80E-13 5.85E-13 3.52E-13 7.90E-14 1.60E-06 -2.1023E+00 -1.1534E+00 -1.1534E+00 -1.1534E+00 -9.6566E-01 -4.1935E-01 -3.7904E-01 -3.7904E-01 -3.0352E-01 -3.0352E-01 -2.9354E-01 7.1722E-02 9.3927E-02 9.3927E-02 1.2592E-01 1.2592E-01 1.4265E-01 1.8328E-01 1.8328E-01 1.8453E-01 2.9028E-01 2.9454E-01 2.9454E-01 3.8927E-01 3.8927E-01 4.6837E-01 4.6837E-01 5.0379E-01 5.5382E-01 5.5382E-01 prteigrs : nnsclo,ikpt= 30 60 max resid (incl. the buffer)= 1.60412E-06 Non-SCF case, kpt 61 ( 0.16667 0.16667 0.16667), residuals and eigenvalues= 7.49E-13 3.63E-13 3.39E-13 1.09E-13 7.05E-13 4.37E-13 6.49E-13 3.25E-13 3.90E-13 5.45E-13 5.64E-13 8.36E-13 4.21E-13 5.99E-13 6.13E-13 5.76E-13 2.19E-13 6.88E-13 4.81E-13 2.78E-13 2.99E-13 8.57E-13 3.26E-13 8.62E-13 6.22E-13 3.99E-13 3.55E-13 7.61E-13 1.47E-13 3.61E-07 -2.1023E+00 -1.1534E+00 -1.1534E+00 -1.1534E+00 -9.6571E-01 -4.1969E-01 -3.7899E-01 -3.7899E-01 -3.0358E-01 -3.0358E-01 -2.9405E-01 7.3114E-02 9.4546E-02 9.4546E-02 1.2783E-01 1.2783E-01 1.4543E-01 1.8376E-01 1.8376E-01 1.8388E-01 2.8878E-01 2.9304E-01 2.9304E-01 3.8683E-01 3.8683E-01 4.6588E-01 4.6588E-01 5.0253E-01 5.5292E-01 5.5293E-01 prteigrs : nnsclo,ikpt= 30 61 max resid (incl. the buffer)= 3.61152E-07 Non-SCF case, kpt 62 ( 0.16111 0.16111 0.16111), residuals and eigenvalues= 4.61E-13 5.08E-13 4.93E-13 8.06E-13 8.19E-13 5.87E-13 2.80E-13 2.33E-13 2.74E-13 7.37E-14 6.58E-13 9.32E-13 5.70E-13 6.82E-13 5.86E-13 2.54E-13 7.88E-13 3.07E-13 2.72E-13 7.17E-13 4.83E-13 4.41E-13 3.20E-13 1.28E-13 3.98E-13 7.19E-13 5.94E-13 8.77E-13 4.03E-13 1.54E-07 -2.1023E+00 -1.1534E+00 -1.1534E+00 -1.1534E+00 -9.6576E-01 -4.2001E-01 -3.7893E-01 -3.7893E-01 -3.0366E-01 -3.0366E-01 -2.9459E-01 7.4521E-02 9.5137E-02 9.5137E-02 1.2976E-01 1.2976E-01 1.4820E-01 1.8323E-01 1.8430E-01 1.8430E-01 2.8728E-01 2.9154E-01 2.9154E-01 3.8442E-01 3.8442E-01 4.6339E-01 4.6339E-01 5.0119E-01 5.5200E-01 5.5200E-01 prteigrs : nnsclo,ikpt= 30 62 max resid (incl. the buffer)= 1.53712E-07 Non-SCF case, kpt 63 ( 0.15556 0.15556 0.15556), residuals and eigenvalues= 4.58E-13 5.79E-13 4.13E-13 8.30E-13 9.54E-13 5.80E-13 9.45E-13 4.26E-13 3.21E-13 7.16E-14 7.05E-13 7.65E-13 5.58E-13 6.27E-13 4.33E-13 2.24E-13 8.72E-13 8.48E-13 5.53E-13 5.62E-13 6.48E-13 4.14E-13 2.22E-13 1.48E-13 4.92E-13 4.50E-13 3.52E-13 9.11E-13 3.99E-13 1.57E-07 -2.1023E+00 -1.1534E+00 -1.1533E+00 -1.1533E+00 -9.6581E-01 -4.2030E-01 -3.7886E-01 -3.7886E-01 -3.0375E-01 -3.0375E-01 -2.9514E-01 7.5940E-02 9.5702E-02 9.5702E-02 1.3172E-01 1.3172E-01 1.5097E-01 1.8261E-01 1.8489E-01 1.8489E-01 2.8579E-01 2.9003E-01 2.9003E-01 3.8203E-01 3.8203E-01 4.6092E-01 4.6092E-01 4.9977E-01 5.5105E-01 5.5106E-01 prteigrs : nnsclo,ikpt= 30 63 max resid (incl. the buffer)= 1.56538E-07 Non-SCF case, kpt 64 ( 0.15000 0.15000 0.15000), residuals and eigenvalues= 4.82E-13 5.22E-13 4.34E-13 8.58E-13 8.90E-13 4.87E-13 8.51E-13 4.90E-13 3.07E-13 7.77E-14 6.39E-13 6.79E-13 6.80E-13 6.55E-13 8.58E-13 8.95E-13 4.25E-13 3.50E-13 4.20E-13 6.94E-13 4.66E-13 5.89E-13 2.18E-13 1.37E-13 4.74E-13 5.75E-13 3.61E-13 9.46E-13 4.36E-13 6.41E-07 -2.1023E+00 -1.1533E+00 -1.1533E+00 -1.1533E+00 -9.6585E-01 -4.2057E-01 -3.7879E-01 -3.7879E-01 -3.0385E-01 -3.0385E-01 -2.9571E-01 7.7367E-02 9.6240E-02 9.6240E-02 1.3369E-01 1.3369E-01 1.5373E-01 1.8200E-01 1.8553E-01 1.8553E-01 2.8431E-01 2.8852E-01 2.8852E-01 3.7966E-01 3.7966E-01 4.5847E-01 4.5847E-01 4.9827E-01 5.5010E-01 5.5011E-01 prteigrs : nnsclo,ikpt= 30 64 max resid (incl. the buffer)= 6.40899E-07 Non-SCF case, kpt 65 ( 0.14444 0.14444 0.14444), residuals and eigenvalues= 4.47E-13 4.24E-13 6.43E-13 8.23E-13 8.22E-13 4.49E-13 9.06E-13 4.41E-13 2.48E-13 9.52E-14 6.10E-13 7.65E-13 9.44E-13 8.07E-13 5.20E-13 2.20E-13 5.29E-13 5.08E-13 5.79E-13 5.97E-13 2.79E-13 5.89E-13 1.93E-13 6.35E-13 8.20E-13 4.23E-13 2.85E-13 8.81E-13 3.45E-13 2.14E-05 -2.1023E+00 -1.1533E+00 -1.1533E+00 -1.1533E+00 -9.6590E-01 -4.2082E-01 -3.7871E-01 -3.7871E-01 -3.0396E-01 -3.0396E-01 -2.9629E-01 7.8796E-02 9.6751E-02 9.6751E-02 1.3567E-01 1.3567E-01 1.5648E-01 1.8140E-01 1.8622E-01 1.8622E-01 2.8285E-01 2.8700E-01 2.8700E-01 3.7733E-01 3.7733E-01 4.5606E-01 4.5606E-01 4.9668E-01 5.4912E-01 5.4970E-01 prteigrs : nnsclo,ikpt= 30 65 max resid (incl. the buffer)= 2.14473E-05 Non-SCF case, kpt 66 ( 0.13889 0.13889 0.13889), residuals and eigenvalues= 3.53E-13 7.45E-13 2.25E-13 4.80E-13 4.85E-13 4.40E-13 1.94E-13 8.10E-13 2.03E-13 3.55E-13 2.18E-13 5.13E-13 6.63E-13 3.74E-13 5.29E-13 8.03E-13 1.97E-13 5.34E-13 2.82E-13 5.36E-13 3.09E-13 4.64E-13 2.26E-13 9.45E-13 3.74E-13 7.11E-13 7.43E-13 4.51E-13 4.66E-13 3.82E-07 -2.1023E+00 -1.1533E+00 -1.1533E+00 -1.1533E+00 -9.6595E-01 -4.2104E-01 -3.7863E-01 -3.7863E-01 -3.0408E-01 -3.0408E-01 -2.9688E-01 8.0223E-02 9.7236E-02 9.7236E-02 1.3767E-01 1.3767E-01 1.5921E-01 1.8083E-01 1.8696E-01 1.8696E-01 2.8140E-01 2.8548E-01 2.8548E-01 3.7503E-01 3.7503E-01 4.5367E-01 4.5367E-01 4.9501E-01 5.4815E-01 5.4816E-01 prteigrs : nnsclo,ikpt= 30 66 max resid (incl. the buffer)= 3.82180E-07 Non-SCF case, kpt 67 ( 0.13333 0.13333 0.13333), residuals and eigenvalues= 3.64E-13 8.14E-13 8.67E-13 5.83E-13 4.50E-13 4.48E-13 1.81E-13 7.50E-13 6.62E-13 8.03E-13 2.88E-13 4.89E-13 5.25E-13 3.37E-13 6.40E-13 2.88E-13 1.99E-13 3.20E-13 2.80E-13 5.84E-13 5.30E-13 5.45E-13 2.34E-13 9.29E-13 3.98E-13 5.63E-13 9.52E-13 3.48E-13 3.15E-13 1.59E-06 -2.1023E+00 -1.1533E+00 -1.1533E+00 -1.1533E+00 -9.6599E-01 -4.2125E-01 -3.7854E-01 -3.7854E-01 -3.0421E-01 -3.0421E-01 -2.9747E-01 8.1643E-02 9.7694E-02 9.7694E-02 1.3967E-01 1.3967E-01 1.6192E-01 1.8027E-01 1.8774E-01 1.8774E-01 2.7996E-01 2.8395E-01 2.8395E-01 3.7277E-01 3.7277E-01 4.5132E-01 4.5132E-01 4.9327E-01 5.4717E-01 5.4723E-01 prteigrs : nnsclo,ikpt= 30 67 max resid (incl. the buffer)= 1.59223E-06 Non-SCF case, kpt 68 ( 0.12778 0.12778 0.12778), residuals and eigenvalues= 6.40E-13 2.05E-13 7.12E-13 2.52E-13 3.65E-13 8.38E-13 2.41E-13 3.00E-13 6.30E-13 2.41E-13 5.67E-13 3.47E-13 6.75E-13 7.41E-13 3.12E-13 1.78E-13 2.57E-13 2.11E-13 9.78E-13 5.88E-13 9.48E-13 8.43E-13 5.68E-13 7.17E-13 6.46E-13 4.92E-13 9.88E-13 6.13E-13 6.04E-13 2.50E-05 -2.1023E+00 -1.1533E+00 -1.1533E+00 -1.1533E+00 -9.6603E-01 -4.2143E-01 -3.7845E-01 -3.7845E-01 -3.0434E-01 -3.0434E-01 -2.9807E-01 8.3052E-02 9.8126E-02 9.8126E-02 1.4168E-01 1.4168E-01 1.6460E-01 1.7974E-01 1.8855E-01 1.8855E-01 2.7854E-01 2.8243E-01 2.8243E-01 3.7055E-01 3.7055E-01 4.4902E-01 4.4902E-01 4.9146E-01 5.4620E-01 5.4734E-01 prteigrs : nnsclo,ikpt= 30 68 max resid (incl. the buffer)= 2.49913E-05 Non-SCF case, kpt 69 ( 0.12222 0.12222 0.12222), residuals and eigenvalues= 6.17E-13 2.24E-13 7.40E-13 9.72E-13 3.57E-13 7.60E-13 3.41E-13 9.40E-13 4.23E-13 1.89E-13 5.82E-13 3.75E-13 7.77E-13 6.55E-13 9.12E-13 9.42E-13 3.13E-13 3.35E-13 4.87E-13 3.53E-13 8.28E-13 5.76E-13 6.69E-13 5.77E-13 3.63E-13 3.24E-13 6.84E-13 9.15E-13 5.07E-13 8.58E-06 -2.1023E+00 -1.1533E+00 -1.1532E+00 -1.1532E+00 -9.6608E-01 -4.2159E-01 -3.7836E-01 -3.7836E-01 -3.0448E-01 -3.0448E-01 -2.9867E-01 8.4444E-02 9.8533E-02 9.8533E-02 1.4368E-01 1.4368E-01 1.6727E-01 1.7922E-01 1.8940E-01 1.8940E-01 2.7714E-01 2.8090E-01 2.8090E-01 3.6837E-01 3.6837E-01 4.4676E-01 4.4676E-01 4.8960E-01 5.4524E-01 5.4622E-01 prteigrs : nnsclo,ikpt= 30 69 max resid (incl. the buffer)= 8.58088E-06 Non-SCF case, kpt 70 ( 0.11667 0.11667 0.11667), residuals and eigenvalues= 6.35E-13 2.25E-13 8.60E-13 7.43E-13 4.00E-13 6.73E-13 4.28E-13 8.54E-13 2.60E-13 2.25E-13 6.18E-13 4.38E-13 2.29E-13 6.42E-13 9.84E-13 9.43E-13 3.12E-13 6.54E-13 4.74E-13 3.15E-13 6.91E-13 5.66E-13 5.21E-13 4.34E-13 3.08E-13 6.51E-13 9.16E-13 3.06E-13 4.02E-13 2.35E-06 -2.1023E+00 -1.1533E+00 -1.1532E+00 -1.1532E+00 -9.6612E-01 -4.2174E-01 -3.7826E-01 -3.7826E-01 -3.0463E-01 -3.0463E-01 -2.9926E-01 8.5815E-02 9.8915E-02 9.8915E-02 1.4568E-01 1.4568E-01 1.6989E-01 1.7872E-01 1.9027E-01 1.9027E-01 2.7575E-01 2.7938E-01 2.7938E-01 3.6625E-01 3.6625E-01 4.4456E-01 4.4456E-01 4.8768E-01 5.4430E-01 5.4495E-01 prteigrs : nnsclo,ikpt= 30 70 max resid (incl. the buffer)= 2.34925E-06 Non-SCF case, kpt 71 ( 0.11111 0.11111 0.11111), residuals and eigenvalues= 7.27E-13 2.28E-13 8.37E-13 4.99E-13 4.91E-13 4.56E-13 3.78E-13 7.41E-13 1.43E-13 1.57E-13 5.74E-13 4.31E-13 2.31E-13 7.32E-13 5.28E-13 1.96E-13 5.86E-13 2.65E-13 5.37E-13 3.62E-13 2.65E-13 2.86E-13 5.14E-13 3.91E-13 3.63E-13 5.86E-13 7.29E-13 6.60E-13 8.60E-13 5.01E-07 -2.1023E+00 -1.1532E+00 -1.1532E+00 -1.1532E+00 -9.6616E-01 -4.2187E-01 -3.7816E-01 -3.7816E-01 -3.0478E-01 -3.0478E-01 -2.9985E-01 8.7161E-02 9.9273E-02 9.9273E-02 1.4767E-01 1.4767E-01 1.7249E-01 1.7824E-01 1.9117E-01 1.9117E-01 2.7439E-01 2.7786E-01 2.7786E-01 3.6417E-01 3.6417E-01 4.4241E-01 4.4241E-01 4.8573E-01 5.4337E-01 5.4368E-01 prteigrs : nnsclo,ikpt= 30 71 max resid (incl. the buffer)= 5.00919E-07 Non-SCF case, kpt 72 ( 0.10556 0.10556 0.10556), residuals and eigenvalues= 4.90E-13 2.93E-13 4.69E-13 9.54E-13 3.79E-13 9.46E-13 3.17E-13 3.70E-13 6.94E-13 6.77E-13 2.94E-13 7.48E-13 8.05E-13 7.66E-13 4.23E-13 5.14E-13 3.45E-13 2.35E-13 2.63E-13 3.10E-13 7.31E-13 5.83E-13 8.91E-13 2.26E-13 2.47E-13 1.10E-13 3.73E-13 2.24E-13 6.86E-13 1.08E-08 -2.1023E+00 -1.1532E+00 -1.1532E+00 -1.1532E+00 -9.6620E-01 -4.2198E-01 -3.7806E-01 -3.7806E-01 -3.0493E-01 -3.0493E-01 -3.0043E-01 8.8475E-02 9.9607E-02 9.9607E-02 1.4965E-01 1.4965E-01 1.7504E-01 1.7778E-01 1.9209E-01 1.9209E-01 2.7305E-01 2.7634E-01 2.7634E-01 3.6215E-01 3.6215E-01 4.4033E-01 4.4033E-01 4.8375E-01 5.4246E-01 5.4248E-01 prteigrs : nnsclo,ikpt= 30 72 max resid (incl. the buffer)= 1.08056E-08 Non-SCF case, kpt 73 ( 0.10000 0.10000 0.10000), residuals and eigenvalues= 5.89E-13 2.68E-13 3.68E-13 7.18E-13 2.31E-13 5.28E-13 3.51E-13 4.15E-13 3.10E-13 2.56E-13 5.73E-13 4.76E-13 2.92E-13 5.45E-13 3.88E-13 6.39E-13 8.38E-13 7.95E-13 8.66E-13 5.80E-13 3.34E-13 8.15E-13 5.35E-13 3.70E-13 8.71E-13 4.59E-13 6.55E-13 3.30E-13 8.38E-08 6.68E-13 -2.1023E+00 -1.1532E+00 -1.1532E+00 -1.1532E+00 -9.6623E-01 -4.2208E-01 -3.7796E-01 -3.7796E-01 -3.0508E-01 -3.0508E-01 -3.0100E-01 8.9755E-02 9.9919E-02 9.9919E-02 1.5160E-01 1.5160E-01 1.7735E-01 1.7754E-01 1.9302E-01 1.9302E-01 2.7173E-01 2.7484E-01 2.7484E-01 3.6020E-01 3.6020E-01 4.3832E-01 4.3832E-01 4.8177E-01 5.4132E-01 5.4158E-01 prteigrs : nnsclo,ikpt= 30 73 max resid (incl. the buffer)= 8.37653E-08 Non-SCF case, kpt 74 ( 0.09444 0.09444 0.09444), residuals and eigenvalues= 4.31E-13 9.09E-13 5.66E-13 2.50E-13 2.49E-13 3.33E-13 3.52E-13 3.55E-13 4.93E-13 6.24E-13 9.38E-13 8.11E-13 4.22E-13 9.19E-13 4.30E-13 3.18E-13 4.48E-13 6.11E-13 5.13E-13 7.89E-13 4.77E-13 4.58E-13 8.05E-13 6.53E-13 3.00E-13 7.08E-13 8.16E-13 7.72E-13 2.37E-06 9.40E-13 -2.1023E+00 -1.1532E+00 -1.1532E+00 -1.1532E+00 -9.6627E-01 -4.2216E-01 -3.7786E-01 -3.7786E-01 -3.0524E-01 -3.0524E-01 -3.0156E-01 9.0994E-02 1.0021E-01 1.0021E-01 1.5353E-01 1.5353E-01 1.7693E-01 1.7999E-01 1.9396E-01 1.9396E-01 2.7044E-01 2.7334E-01 2.7334E-01 3.5831E-01 3.5831E-01 4.3638E-01 4.3638E-01 4.7979E-01 5.4028E-01 5.4073E-01 prteigrs : nnsclo,ikpt= 30 74 max resid (incl. the buffer)= 2.37314E-06 Non-SCF case, kpt 75 ( 0.08889 0.08889 0.08889), residuals and eigenvalues= 3.80E-13 8.96E-13 5.07E-13 9.32E-13 2.58E-13 8.00E-13 2.31E-13 3.58E-13 3.68E-13 4.53E-13 4.59E-13 7.06E-13 4.25E-13 8.78E-13 4.72E-13 3.91E-13 5.14E-13 3.03E-13 6.08E-13 1.80E-13 9.52E-13 2.19E-13 7.05E-13 8.31E-13 5.03E-13 3.64E-13 8.39E-13 3.96E-13 9.72E-07 9.85E-13 -2.1023E+00 -1.1532E+00 -1.1532E+00 -1.1532E+00 -9.6630E-01 -4.2223E-01 -3.7776E-01 -3.7776E-01 -3.0539E-01 -3.0539E-01 -3.0210E-01 9.2189E-02 1.0048E-01 1.0048E-01 1.5542E-01 1.5542E-01 1.7654E-01 1.8238E-01 1.9491E-01 1.9491E-01 2.6918E-01 2.7187E-01 2.7187E-01 3.5649E-01 3.5649E-01 4.3452E-01 4.3452E-01 4.7783E-01 5.3937E-01 5.3991E-01 prteigrs : nnsclo,ikpt= 30 75 max resid (incl. the buffer)= 9.72221E-07 Non-SCF case, kpt 76 ( 0.08333 0.08333 0.08333), residuals and eigenvalues= 3.74E-13 8.35E-13 5.59E-13 6.59E-13 2.42E-13 5.96E-13 2.44E-13 3.97E-13 9.47E-13 3.39E-13 3.43E-13 6.76E-13 7.81E-13 8.71E-13 6.09E-13 4.48E-13 5.10E-13 2.85E-13 8.33E-13 2.03E-13 3.74E-13 2.75E-13 8.13E-13 6.92E-13 2.74E-13 1.99E-13 5.53E-13 6.22E-13 1.66E-06 9.69E-13 -2.1023E+00 -1.1532E+00 -1.1532E+00 -1.1532E+00 -9.6634E-01 -4.2229E-01 -3.7766E-01 -3.7766E-01 -3.0554E-01 -3.0554E-01 -3.0262E-01 9.3336E-02 1.0072E-01 1.0072E-01 1.5727E-01 1.5727E-01 1.7616E-01 1.8470E-01 1.9585E-01 1.9585E-01 2.6795E-01 2.7041E-01 2.7041E-01 3.5474E-01 3.5474E-01 4.3275E-01 4.3275E-01 4.7590E-01 5.3854E-01 5.3913E-01 prteigrs : nnsclo,ikpt= 30 76 max resid (incl. the buffer)= 1.65935E-06 Non-SCF case, kpt 77 ( 0.07778 0.07778 0.07778), residuals and eigenvalues= 3.84E-13 8.51E-13 5.85E-13 5.67E-13 2.20E-13 4.46E-13 2.64E-13 4.04E-13 2.62E-13 3.31E-13 2.72E-13 7.01E-13 2.89E-13 8.92E-13 8.24E-13 4.76E-13 4.08E-13 3.69E-13 7.80E-13 7.45E-13 3.77E-13 2.61E-13 8.46E-13 7.07E-13 9.48E-13 4.12E-13 5.18E-13 6.39E-13 2.38E-06 8.24E-13 -2.1023E+00 -1.1532E+00 -1.1532E+00 -1.1532E+00 -9.6637E-01 -4.2234E-01 -3.7757E-01 -3.7757E-01 -3.0569E-01 -3.0569E-01 -3.0312E-01 9.4430E-02 1.0095E-01 1.0095E-01 1.5906E-01 1.5906E-01 1.7582E-01 1.8695E-01 1.9678E-01 1.9678E-01 2.6675E-01 2.6899E-01 2.6899E-01 3.5308E-01 3.5308E-01 4.3107E-01 4.3107E-01 4.7402E-01 5.3779E-01 5.3839E-01 prteigrs : nnsclo,ikpt= 30 77 max resid (incl. the buffer)= 2.37689E-06 Non-SCF case, kpt 78 ( 0.07222 0.07222 0.07222), residuals and eigenvalues= 3.12E-13 5.47E-13 3.10E-13 9.17E-13 5.43E-13 3.53E-13 2.78E-13 9.48E-13 6.86E-13 2.56E-13 9.23E-13 1.85E-13 8.02E-13 8.43E-13 2.57E-13 7.78E-13 3.22E-13 2.08E-13 4.05E-13 2.59E-13 7.04E-13 4.06E-13 6.16E-13 4.92E-13 6.10E-13 3.60E-13 6.97E-13 4.20E-13 4.16E-06 6.46E-13 -2.1023E+00 -1.1531E+00 -1.1531E+00 -1.1531E+00 -9.6639E-01 -4.2238E-01 -3.7747E-01 -3.7747E-01 -3.0583E-01 -3.0583E-01 -3.0360E-01 9.5468E-02 1.0116E-01 1.0116E-01 1.6080E-01 1.6080E-01 1.7549E-01 1.8912E-01 1.9770E-01 1.9770E-01 2.6559E-01 2.6759E-01 2.6759E-01 3.5150E-01 3.5150E-01 4.2947E-01 4.2947E-01 4.7220E-01 5.3716E-01 5.3769E-01 prteigrs : nnsclo,ikpt= 30 78 max resid (incl. the buffer)= 4.16013E-06 Non-SCF case, kpt 79 ( 0.06667 0.06667 0.06667), residuals and eigenvalues= 5.52E-13 3.57E-13 8.45E-13 3.78E-13 7.08E-13 5.73E-13 4.80E-13 6.07E-13 8.54E-13 3.77E-13 3.55E-13 8.17E-13 7.54E-13 3.80E-13 3.91E-13 3.20E-13 6.35E-13 3.90E-13 2.29E-13 4.55E-13 2.81E-13 1.81E-13 9.16E-13 3.52E-13 5.99E-13 2.82E-13 6.55E-13 9.32E-13 1.33E-06 6.15E-13 -2.1023E+00 -1.1531E+00 -1.1531E+00 -1.1531E+00 -9.6642E-01 -4.2241E-01 -3.7738E-01 -3.7738E-01 -3.0596E-01 -3.0596E-01 -3.0405E-01 9.6444E-02 1.0135E-01 1.0135E-01 1.6246E-01 1.6246E-01 1.7519E-01 1.9119E-01 1.9860E-01 1.9860E-01 2.6448E-01 2.6624E-01 2.6624E-01 3.5001E-01 3.5001E-01 4.2798E-01 4.2798E-01 4.7046E-01 5.3632E-01 5.3703E-01 prteigrs : nnsclo,ikpt= 30 79 max resid (incl. the buffer)= 1.33344E-06 Non-SCF case, kpt 80 ( 0.06111 0.06111 0.06111), residuals and eigenvalues= 2.39E-13 5.35E-13 4.20E-13 3.06E-13 6.85E-13 8.94E-13 2.84E-13 2.16E-13 7.37E-13 3.58E-13 3.03E-13 4.08E-13 2.13E-13 4.69E-13 6.54E-13 4.75E-13 7.80E-13 6.43E-13 2.54E-13 5.60E-13 5.21E-13 4.98E-13 6.92E-13 2.10E-13 2.73E-13 5.19E-13 8.28E-13 3.66E-13 2.89E-07 9.79E-13 -2.1023E+00 -1.1531E+00 -1.1531E+00 -1.1531E+00 -9.6645E-01 -4.2244E-01 -3.7730E-01 -3.7730E-01 -3.0609E-01 -3.0609E-01 -3.0448E-01 9.7357E-02 1.0152E-01 1.0152E-01 1.6405E-01 1.6405E-01 1.7490E-01 1.9316E-01 1.9946E-01 1.9946E-01 2.6341E-01 2.6493E-01 2.6493E-01 3.4862E-01 3.4862E-01 4.2659E-01 4.2659E-01 4.6881E-01 5.3566E-01 5.3641E-01 prteigrs : nnsclo,ikpt= 30 80 max resid (incl. the buffer)= 2.89127E-07 Non-SCF case, kpt 81 ( 0.05556 0.05556 0.05556), residuals and eigenvalues= 2.17E-13 5.94E-13 6.03E-13 4.12E-13 8.68E-13 1.97E-13 2.84E-13 1.94E-13 2.38E-13 2.45E-13 3.03E-13 9.91E-13 1.92E-13 4.19E-13 6.85E-13 3.11E-13 2.52E-13 6.45E-13 2.27E-13 5.40E-13 8.80E-13 3.81E-13 7.83E-13 7.49E-13 4.27E-13 4.25E-13 7.63E-13 7.15E-13 2.84E-07 4.54E-13 -2.1023E+00 -1.1531E+00 -1.1531E+00 -1.1531E+00 -9.6647E-01 -4.2246E-01 -3.7722E-01 -3.7722E-01 -3.0622E-01 -3.0622E-01 -3.0487E-01 9.8203E-02 1.0168E-01 1.0168E-01 1.6554E-01 1.6554E-01 1.7465E-01 1.9502E-01 2.0030E-01 2.0030E-01 2.6239E-01 2.6369E-01 2.6369E-01 3.4733E-01 3.4733E-01 4.2531E-01 4.2531E-01 4.6726E-01 5.3517E-01 5.3585E-01 prteigrs : nnsclo,ikpt= 30 81 max resid (incl. the buffer)= 2.84130E-07 Non-SCF case, kpt 82 ( 0.05000 0.05000 0.05000), residuals and eigenvalues= 2.01E-13 6.73E-13 8.53E-13 4.81E-13 3.87E-13 1.97E-13 2.72E-13 1.59E-13 2.52E-13 2.47E-13 2.80E-13 7.10E-13 1.90E-13 3.35E-13 7.78E-13 2.80E-13 2.50E-13 6.02E-13 2.14E-13 4.89E-13 2.17E-13 3.38E-13 7.97E-13 6.86E-13 6.16E-13 2.83E-13 6.46E-13 4.96E-13 2.89E-07 5.63E-13 -2.1023E+00 -1.1531E+00 -1.1531E+00 -1.1531E+00 -9.6649E-01 -4.2247E-01 -3.7715E-01 -3.7715E-01 -3.0633E-01 -3.0633E-01 -3.0523E-01 9.8977E-02 1.0182E-01 1.0182E-01 1.6694E-01 1.6694E-01 1.7442E-01 1.9676E-01 2.0109E-01 2.0109E-01 2.6143E-01 2.6251E-01 2.6251E-01 3.4614E-01 3.4614E-01 4.2413E-01 4.2413E-01 4.6582E-01 5.3474E-01 5.3533E-01 prteigrs : nnsclo,ikpt= 30 82 max resid (incl. the buffer)= 2.89317E-07 Non-SCF case, kpt 83 ( 0.04444 0.04444 0.04444), residuals and eigenvalues= 3.72E-13 5.82E-13 7.20E-13 5.45E-13 8.58E-13 2.92E-13 3.89E-13 7.64E-13 2.28E-13 3.98E-13 1.96E-13 3.36E-13 2.64E-13 4.49E-13 8.36E-13 4.89E-13 2.98E-13 6.54E-13 5.91E-13 8.98E-13 6.90E-13 3.52E-13 3.42E-13 4.83E-13 7.44E-13 4.75E-13 5.51E-13 8.62E-13 1.94E-06 6.81E-13 -2.1023E+00 -1.1531E+00 -1.1531E+00 -1.1531E+00 -9.6651E-01 -4.2248E-01 -3.7708E-01 -3.7708E-01 -3.0643E-01 -3.0643E-01 -3.0556E-01 9.9680E-02 1.0194E-01 1.0194E-01 1.6823E-01 1.6823E-01 1.7421E-01 1.9837E-01 2.0183E-01 2.0183E-01 2.6053E-01 2.6140E-01 2.6140E-01 3.4506E-01 3.4506E-01 4.2308E-01 4.2308E-01 4.6451E-01 5.3440E-01 5.3486E-01 prteigrs : nnsclo,ikpt= 30 83 max resid (incl. the buffer)= 1.94057E-06 Non-SCF case, kpt 84 ( 0.03889 0.03889 0.03889), residuals and eigenvalues= 6.75E-13 2.80E-13 5.07E-13 3.09E-13 3.96E-13 1.91E-13 7.85E-13 4.41E-13 5.58E-13 5.83E-13 1.78E-13 6.38E-13 3.20E-13 2.84E-13 9.03E-13 6.06E-13 3.84E-13 3.29E-13 7.15E-13 4.26E-13 2.33E-13 4.19E-13 6.82E-13 2.69E-13 8.85E-13 4.88E-13 5.60E-13 5.25E-13 5.71E-08 6.76E-13 -2.1023E+00 -1.1531E+00 -1.1531E+00 -1.1531E+00 -9.6653E-01 -4.2249E-01 -3.7702E-01 -3.7702E-01 -3.0653E-01 -3.0653E-01 -3.0586E-01 1.0030E-01 1.0205E-01 1.0205E-01 1.6939E-01 1.6939E-01 1.7402E-01 1.9983E-01 2.0251E-01 2.0251E-01 2.5971E-01 2.6039E-01 2.6039E-01 3.4410E-01 3.4410E-01 4.2213E-01 4.2213E-01 4.6332E-01 5.3406E-01 5.3445E-01 prteigrs : nnsclo,ikpt= 30 84 max resid (incl. the buffer)= 5.71325E-08 Non-SCF case, kpt 85 ( 0.03333 0.03333 0.03333), residuals and eigenvalues= 5.84E-13 6.08E-13 3.92E-13 1.75E-13 5.60E-13 4.70E-13 4.11E-13 8.16E-13 5.40E-13 7.45E-13 8.59E-13 7.64E-13 5.62E-13 3.29E-13 3.61E-13 1.96E-13 5.69E-13 9.81E-13 5.82E-13 9.19E-13 4.38E-13 5.11E-13 4.78E-13 9.40E-13 3.83E-13 6.52E-13 7.49E-13 6.86E-13 7.24E-08 9.47E-13 -2.1023E+00 -1.1531E+00 -1.1531E+00 -1.1531E+00 -9.6654E-01 -4.2249E-01 -3.7696E-01 -3.7696E-01 -3.0661E-01 -3.0661E-01 -3.0612E-01 1.0085E-01 1.0214E-01 1.0214E-01 1.7043E-01 1.7043E-01 1.7386E-01 2.0114E-01 2.0312E-01 2.0312E-01 2.5898E-01 2.5948E-01 2.5948E-01 3.4326E-01 3.4326E-01 4.2131E-01 4.2131E-01 4.6228E-01 5.3380E-01 5.3409E-01 prteigrs : nnsclo,ikpt= 30 85 max resid (incl. the buffer)= 7.23569E-08 Non-SCF case, kpt 86 ( 0.02778 0.02778 0.02778), residuals and eigenvalues= 7.99E-13 2.76E-13 8.14E-13 4.72E-13 7.59E-13 3.64E-13 5.40E-13 9.21E-13 9.18E-13 1.30E-13 5.71E-13 1.89E-13 3.21E-13 6.92E-13 2.04E-13 4.71E-13 6.41E-13 4.40E-13 5.69E-13 1.96E-13 5.26E-13 3.52E-13 7.18E-13 3.92E-13 5.30E-13 6.69E-13 4.02E-13 5.95E-13 9.99E-09 4.53E-13 -2.1023E+00 -1.1531E+00 -1.1531E+00 -1.1531E+00 -9.6655E-01 -4.2250E-01 -3.7692E-01 -3.7692E-01 -3.0668E-01 -3.0668E-01 -3.0634E-01 1.0132E-01 1.0222E-01 1.0222E-01 1.7132E-01 1.7132E-01 1.7373E-01 2.0227E-01 2.0365E-01 2.0365E-01 2.5833E-01 2.5869E-01 2.5869E-01 3.4254E-01 3.4254E-01 4.2061E-01 4.2061E-01 4.6138E-01 5.3356E-01 5.3378E-01 prteigrs : nnsclo,ikpt= 30 86 max resid (incl. the buffer)= 9.98780E-09 Non-SCF case, kpt 87 ( 0.02222 0.02222 0.02222), residuals and eigenvalues= 8.47E-13 2.15E-13 5.13E-13 3.10E-13 2.32E-13 3.09E-13 4.62E-13 3.91E-13 8.07E-14 2.01E-13 4.78E-13 6.19E-13 8.11E-13 9.34E-13 5.28E-13 2.84E-13 4.51E-13 5.09E-13 1.91E-13 2.17E-13 6.05E-13 5.19E-13 7.50E-13 6.42E-13 6.80E-13 4.28E-13 7.64E-13 5.93E-13 2.15E-08 8.81E-13 -2.1023E+00 -1.1531E+00 -1.1531E+00 -1.1531E+00 -9.6656E-01 -4.2250E-01 -3.7688E-01 -3.7688E-01 -3.0674E-01 -3.0674E-01 -3.0652E-01 1.0170E-01 1.0228E-01 1.0228E-01 1.7207E-01 1.7207E-01 1.7362E-01 2.0321E-01 2.0411E-01 2.0411E-01 2.5778E-01 2.5802E-01 2.5802E-01 3.4194E-01 3.4194E-01 4.2003E-01 4.2003E-01 4.6064E-01 5.3340E-01 5.3353E-01 prteigrs : nnsclo,ikpt= 30 87 max resid (incl. the buffer)= 2.14855E-08 Non-SCF case, kpt 88 ( 0.01667 0.01667 0.01667), residuals and eigenvalues= 3.47E-13 3.02E-13 7.77E-13 6.58E-13 6.60E-13 7.34E-13 5.72E-13 4.44E-13 1.69E-13 3.09E-13 5.89E-13 2.32E-13 3.77E-13 7.16E-13 4.02E-13 4.98E-13 5.60E-13 1.74E-13 2.70E-13 7.34E-13 5.88E-13 4.51E-13 6.11E-13 3.17E-13 3.85E-13 1.70E-13 3.41E-13 5.10E-13 8.04E-08 2.22E-13 -2.1023E+00 -1.1531E+00 -1.1531E+00 -1.1531E+00 -9.6657E-01 -4.2250E-01 -3.7685E-01 -3.7685E-01 -3.0679E-01 -3.0679E-01 -3.0666E-01 1.0200E-01 1.0233E-01 1.0233E-01 1.7265E-01 1.7265E-01 1.7353E-01 2.0396E-01 2.0447E-01 2.0447E-01 2.5735E-01 2.5748E-01 2.5748E-01 3.4148E-01 3.4148E-01 4.1958E-01 4.1958E-01 4.6006E-01 5.3327E-01 5.3333E-01 prteigrs : nnsclo,ikpt= 30 88 max resid (incl. the buffer)= 8.04152E-08 Non-SCF case, kpt 89 ( 0.01111 0.01111 0.01111), residuals and eigenvalues= 3.49E-13 3.37E-13 8.54E-13 6.53E-13 6.67E-13 6.38E-13 6.65E-13 5.37E-13 1.67E-13 3.63E-13 5.80E-13 2.77E-13 3.96E-13 8.73E-13 4.30E-13 5.77E-13 5.63E-13 1.91E-13 3.78E-13 8.27E-13 3.33E-13 6.56E-13 4.81E-13 2.82E-13 3.57E-13 7.57E-13 3.79E-13 4.51E-13 4.99E-09 9.11E-13 -2.1023E+00 -1.1531E+00 -1.1531E+00 -1.1531E+00 -9.6658E-01 -4.2250E-01 -3.7683E-01 -3.7683E-01 -3.0682E-01 -3.0682E-01 -3.0676E-01 1.0221E-01 1.0236E-01 1.0236E-01 1.7308E-01 1.7308E-01 1.7347E-01 2.0450E-01 2.0473E-01 2.0473E-01 2.5703E-01 2.5709E-01 2.5709E-01 3.4114E-01 3.4114E-01 4.1926E-01 4.1926E-01 4.5964E-01 5.3316E-01 5.3319E-01 prteigrs : nnsclo,ikpt= 30 89 max resid (incl. the buffer)= 4.98600E-09 Non-SCF case, kpt 90 ( 0.00556 0.00556 0.00556), residuals and eigenvalues= 3.61E-13 5.57E-13 9.50E-13 6.78E-13 7.19E-13 6.67E-13 7.39E-13 6.30E-13 1.86E-13 3.93E-13 4.84E-13 2.89E-13 3.22E-13 8.75E-13 4.36E-13 8.48E-13 6.27E-13 7.49E-13 4.11E-13 7.31E-13 3.97E-13 5.59E-13 5.06E-13 2.53E-13 3.60E-13 7.32E-13 3.66E-13 4.74E-13 1.71E-10 1.71E-13 -2.1023E+00 -1.1531E+00 -1.1531E+00 -1.1531E+00 -9.6658E-01 -4.2250E-01 -3.7681E-01 -3.7681E-01 -3.0684E-01 -3.0684E-01 -3.0682E-01 1.0234E-01 1.0238E-01 1.0238E-01 1.7333E-01 1.7333E-01 1.7343E-01 2.0483E-01 2.0489E-01 2.0489E-01 2.5684E-01 2.5686E-01 2.5686E-01 3.4094E-01 3.4094E-01 4.1907E-01 4.1907E-01 4.5938E-01 5.3309E-01 5.3310E-01 prteigrs : nnsclo,ikpt= 30 90 max resid (incl. the buffer)= 1.71097E-10 Non-SCF case, kpt 91 ( 0.00000 0.00000 0.00000), residuals and eigenvalues= 3.84E-13 5.38E-13 3.04E-13 3.57E-13 8.55E-13 6.80E-13 2.28E-13 3.39E-13 3.70E-13 1.44E-13 4.62E-13 6.02E-13 5.85E-13 8.94E-13 6.13E-13 1.93E-13 5.48E-13 7.73E-13 2.20E-13 9.08E-13 2.22E-13 4.33E-13 7.96E-13 5.06E-13 7.27E-13 8.97E-13 3.84E-13 2.65E-13 3.67E-13 9.32E-13 -2.1023E+00 -1.1531E+00 -1.1531E+00 -1.1531E+00 -9.6658E-01 -4.2250E-01 -3.7681E-01 -3.7681E-01 -3.0685E-01 -3.0685E-01 -3.0685E-01 1.0239E-01 1.0239E-01 1.0239E-01 1.7342E-01 1.7342E-01 1.7342E-01 2.0494E-01 2.0494E-01 2.0494E-01 2.5678E-01 2.5678E-01 2.5678E-01 3.4087E-01 3.4087E-01 4.1900E-01 4.1900E-01 4.5930E-01 5.3307E-01 5.3307E-01 Non-SCF case, kpt 92 ( 0.01000 0.00000 0.00000), residuals and eigenvalues= 3.85E-13 5.05E-13 4.03E-13 6.04E-13 8.42E-13 7.85E-13 6.29E-13 5.80E-13 4.09E-13 3.60E-13 3.42E-13 6.56E-13 6.34E-13 6.55E-13 4.52E-13 6.11E-13 3.31E-13 4.63E-13 7.63E-13 3.53E-13 2.25E-13 7.06E-13 6.84E-13 5.43E-13 5.72E-13 2.19E-13 9.03E-13 8.92E-13 2.84E-09 2.42E-13 -2.1023E+00 -1.1531E+00 -1.1531E+00 -1.1531E+00 -9.6658E-01 -4.2250E-01 -3.7682E-01 -3.7681E-01 -3.0684E-01 -3.0684E-01 -3.0681E-01 1.0233E-01 1.0238E-01 1.0238E-01 1.7335E-01 1.7335E-01 1.7338E-01 2.0480E-01 2.0490E-01 2.0490E-01 2.5678E-01 2.5689E-01 2.5689E-01 3.4088E-01 3.4102E-01 4.1907E-01 4.1908E-01 4.5939E-01 5.3307E-01 5.3312E-01 prteigrs : nnsclo,ikpt= 30 92 max resid (incl. the buffer)= 2.83713E-09 Non-SCF case, kpt 93 ( 0.02000 0.00000 0.00000), residuals and eigenvalues= 3.40E-13 4.90E-13 4.20E-13 1.29E-13 8.64E-13 9.23E-13 5.06E-13 4.31E-13 4.58E-13 3.92E-13 3.14E-13 4.81E-13 3.95E-13 4.19E-13 1.77E-13 5.47E-13 7.72E-13 4.42E-13 8.22E-13 2.34E-13 7.56E-13 4.77E-13 4.29E-13 6.71E-13 4.41E-13 6.57E-13 6.23E-13 5.51E-13 2.74E-07 2.88E-13 -2.1023E+00 -1.1531E+00 -1.1531E+00 -1.1531E+00 -9.6658E-01 -4.2250E-01 -3.7685E-01 -3.7680E-01 -3.0684E-01 -3.0684E-01 -3.0672E-01 1.0216E-01 1.0238E-01 1.0238E-01 1.7315E-01 1.7315E-01 1.7326E-01 2.0438E-01 2.0476E-01 2.0476E-01 2.5679E-01 2.5725E-01 2.5725E-01 3.4088E-01 3.4145E-01 4.1926E-01 4.1930E-01 4.5966E-01 5.3305E-01 5.3325E-01 prteigrs : nnsclo,ikpt= 30 93 max resid (incl. the buffer)= 2.73701E-07 Non-SCF case, kpt 94 ( 0.03000 0.00000 0.00000), residuals and eigenvalues= 3.05E-13 4.68E-13 5.71E-13 5.11E-13 5.82E-13 2.53E-13 2.12E-13 2.88E-13 3.32E-13 2.79E-13 7.57E-13 2.17E-13 5.18E-13 2.72E-13 2.02E-13 2.19E-13 1.95E-13 1.83E-13 4.09E-13 3.00E-13 2.78E-13 2.45E-13 7.81E-13 5.24E-13 6.61E-13 8.38E-13 2.52E-13 6.10E-13 9.00E-07 8.50E-13 -2.1023E+00 -1.1531E+00 -1.1531E+00 -1.1531E+00 -9.6657E-01 -4.2250E-01 -3.7691E-01 -3.7679E-01 -3.0682E-01 -3.0682E-01 -3.0656E-01 1.0189E-01 1.0236E-01 1.0236E-01 1.7282E-01 1.7282E-01 1.7307E-01 2.0368E-01 2.0454E-01 2.0454E-01 2.5682E-01 2.5783E-01 2.5783E-01 3.4089E-01 3.4215E-01 4.1960E-01 4.1966E-01 4.6012E-01 5.3312E-01 5.3348E-01 prteigrs : nnsclo,ikpt= 30 94 max resid (incl. the buffer)= 9.00196E-07 Non-SCF case, kpt 95 ( 0.04000 0.00000 0.00000), residuals and eigenvalues= 8.59E-13 3.93E-13 7.79E-13 4.02E-13 2.05E-13 7.93E-13 3.48E-13 3.27E-13 3.88E-13 6.94E-13 3.66E-13 4.23E-13 4.70E-13 3.59E-13 3.33E-13 4.21E-13 9.79E-13 5.15E-13 3.33E-13 6.98E-13 6.78E-13 8.52E-13 2.85E-13 8.39E-13 3.52E-13 5.16E-13 6.74E-13 7.74E-13 3.58E-06 2.02E-13 -2.1023E+00 -1.1531E+00 -1.1531E+00 -1.1531E+00 -9.6656E-01 -4.2250E-01 -3.7698E-01 -3.7678E-01 -3.0681E-01 -3.0681E-01 -3.0634E-01 1.0150E-01 1.0234E-01 1.0234E-01 1.7237E-01 1.7237E-01 1.7281E-01 2.0271E-01 2.0424E-01 2.0424E-01 2.5685E-01 2.5862E-01 2.5862E-01 3.4090E-01 3.4313E-01 4.2005E-01 4.2018E-01 4.6076E-01 5.3311E-01 5.3379E-01 prteigrs : nnsclo,ikpt= 30 95 max resid (incl. the buffer)= 3.57971E-06 Non-SCF case, kpt 96 ( 0.05000 0.00000 0.00000), residuals and eigenvalues= 4.96E-13 4.79E-13 3.30E-13 7.82E-13 8.56E-13 5.10E-13 2.54E-13 3.20E-13 1.21E-13 6.07E-13 4.43E-13 8.34E-13 2.89E-13 3.76E-13 7.91E-13 2.93E-13 6.20E-13 6.43E-13 7.59E-13 1.54E-13 9.40E-13 5.68E-13 4.09E-13 4.81E-13 5.72E-13 3.66E-13 2.66E-13 5.30E-13 4.65E-06 2.49E-13 -2.1023E+00 -1.1531E+00 -1.1531E+00 -1.1531E+00 -9.6655E-01 -4.2251E-01 -3.7707E-01 -3.7677E-01 -3.0679E-01 -3.0679E-01 -3.0606E-01 1.0100E-01 1.0232E-01 1.0232E-01 1.7178E-01 1.7178E-01 1.7246E-01 2.0150E-01 2.0388E-01 2.0388E-01 2.5689E-01 2.5962E-01 2.5962E-01 3.4091E-01 3.4435E-01 4.2064E-01 4.2083E-01 4.6157E-01 5.3332E-01 5.3419E-01 prteigrs : nnsclo,ikpt= 30 96 max resid (incl. the buffer)= 4.65264E-06 Non-SCF case, kpt 97 ( 0.06000 0.00000 0.00000), residuals and eigenvalues= 9.94E-13 5.36E-13 3.78E-13 8.84E-13 8.73E-13 7.13E-13 3.92E-13 7.95E-13 2.65E-13 4.06E-13 7.46E-13 1.83E-13 6.28E-13 4.78E-13 5.52E-13 4.98E-13 2.53E-13 4.03E-13 5.80E-13 8.50E-13 6.63E-13 5.09E-13 6.00E-13 3.33E-13 4.71E-13 5.71E-13 7.23E-13 6.81E-13 5.34E-07 3.17E-13 -2.1023E+00 -1.1531E+00 -1.1531E+00 -1.1531E+00 -9.6654E-01 -4.2251E-01 -3.7718E-01 -3.7675E-01 -3.0676E-01 -3.0676E-01 -3.0572E-01 1.0039E-01 1.0229E-01 1.0229E-01 1.7108E-01 1.7108E-01 1.7205E-01 2.0007E-01 2.0346E-01 2.0346E-01 2.5693E-01 2.6080E-01 2.6080E-01 3.4092E-01 3.4580E-01 4.2136E-01 4.2163E-01 4.6256E-01 5.3280E-01 5.3468E-01 prteigrs : nnsclo,ikpt= 30 97 max resid (incl. the buffer)= 5.34062E-07 Non-SCF case, kpt 98 ( 0.07000 0.00000 0.00000), residuals and eigenvalues= 9.55E-13 6.09E-13 4.15E-13 9.41E-13 8.75E-13 7.39E-13 3.76E-13 7.61E-13 2.65E-13 4.11E-13 7.29E-13 9.82E-13 4.92E-13 6.01E-13 6.68E-13 4.85E-13 2.64E-13 3.44E-13 5.81E-13 7.97E-13 7.03E-13 6.35E-13 6.78E-13 9.26E-13 5.81E-13 4.19E-13 7.10E-13 8.81E-13 1.10E-06 3.65E-13 -2.1023E+00 -1.1531E+00 -1.1531E+00 -1.1531E+00 -9.6652E-01 -4.2252E-01 -3.7730E-01 -3.7673E-01 -3.0673E-01 -3.0673E-01 -3.0533E-01 9.9685E-02 1.0226E-01 1.0226E-01 1.7027E-01 1.7027E-01 1.7157E-01 1.9842E-01 2.0300E-01 2.0300E-01 2.5699E-01 2.6215E-01 2.6215E-01 3.4094E-01 3.4747E-01 4.2220E-01 4.2256E-01 4.6373E-01 5.3271E-01 5.3525E-01 prteigrs : nnsclo,ikpt= 30 98 max resid (incl. the buffer)= 1.10457E-06 Non-SCF case, kpt 99 ( 0.08000 0.00000 0.00000), residuals and eigenvalues= 9.90E-13 6.39E-13 4.15E-13 8.91E-13 8.95E-13 7.44E-13 4.74E-13 7.46E-13 2.74E-13 4.29E-13 6.16E-13 2.15E-13 6.62E-13 5.36E-13 8.14E-13 3.94E-13 6.79E-13 8.02E-13 2.41E-13 5.15E-13 3.37E-13 5.99E-13 6.97E-13 4.92E-13 5.86E-13 2.86E-13 7.48E-13 6.00E-13 2.59E-06 3.94E-13 -2.1023E+00 -1.1532E+00 -1.1531E+00 -1.1531E+00 -9.6650E-01 -4.2254E-01 -3.7742E-01 -3.7670E-01 -3.0670E-01 -3.0670E-01 -3.0489E-01 9.8877E-02 1.0222E-01 1.0222E-01 1.6934E-01 1.6934E-01 1.7102E-01 1.9658E-01 2.0250E-01 2.0250E-01 2.5705E-01 2.6365E-01 2.6365E-01 3.4095E-01 3.4932E-01 4.2317E-01 4.2362E-01 4.6507E-01 5.3263E-01 5.3591E-01 prteigrs : nnsclo,ikpt= 30 99 max resid (incl. the buffer)= 2.59060E-06 Non-SCF case, kpt 100 ( 0.09000 0.00000 0.00000), residuals and eigenvalues= 2.05E-13 6.70E-13 4.53E-13 8.74E-13 8.86E-13 7.59E-13 4.66E-13 6.11E-13 2.47E-13 3.85E-13 6.91E-13 1.77E-13 6.27E-13 5.61E-13 4.74E-13 3.13E-13 7.50E-13 9.71E-13 4.39E-13 7.03E-13 3.62E-13 4.43E-13 3.72E-13 4.44E-13 9.44E-13 5.24E-13 8.58E-13 8.34E-13 5.58E-06 4.30E-13 -2.1023E+00 -1.1532E+00 -1.1531E+00 -1.1531E+00 -9.6648E-01 -4.2256E-01 -3.7755E-01 -3.7667E-01 -3.0666E-01 -3.0666E-01 -3.0440E-01 9.7971E-02 1.0218E-01 1.0218E-01 1.6832E-01 1.6832E-01 1.7041E-01 1.9458E-01 2.0199E-01 2.0199E-01 2.5713E-01 2.6528E-01 2.6528E-01 3.4097E-01 3.5135E-01 4.2426E-01 4.2481E-01 4.6657E-01 5.3254E-01 5.3664E-01 prteigrs : nnsclo,ikpt= 30 100 max resid (incl. the buffer)= 5.58379E-06 Non-SCF case, kpt 101 ( 0.10000 0.00000 0.00000), residuals and eigenvalues= 9.92E-13 2.97E-13 2.80E-13 9.40E-13 7.91E-13 6.19E-13 2.67E-13 7.08E-13 1.56E-13 6.98E-13 6.25E-13 4.12E-13 3.69E-13 8.22E-13 1.01E-13 2.48E-13 7.12E-13 3.63E-13 6.04E-13 2.23E-13 8.85E-13 6.74E-13 2.40E-13 5.85E-13 7.21E-13 5.74E-13 2.22E-13 3.97E-13 5.27E-06 3.37E-13 -2.1023E+00 -1.1532E+00 -1.1531E+00 -1.1531E+00 -9.6646E-01 -4.2259E-01 -3.7768E-01 -3.7664E-01 -3.0662E-01 -3.0662E-01 -3.0386E-01 9.6971E-02 1.0213E-01 1.0213E-01 1.6722E-01 1.6722E-01 1.6974E-01 1.9244E-01 2.0146E-01 2.0146E-01 2.5720E-01 2.6703E-01 2.6703E-01 3.4099E-01 3.5352E-01 4.2547E-01 4.2612E-01 4.6824E-01 5.3226E-01 5.3745E-01 prteigrs : nnsclo,ikpt= 30 101 max resid (incl. the buffer)= 5.26804E-06 Non-SCF case, kpt 102 ( 0.11000 0.00000 0.00000), residuals and eigenvalues= 3.22E-13 4.40E-13 7.68E-13 3.78E-13 2.92E-13 4.31E-13 4.44E-13 8.79E-13 2.50E-13 1.05E-13 9.77E-13 8.95E-13 4.11E-13 3.99E-13 1.88E-13 7.70E-13 6.22E-13 2.83E-13 3.11E-13 4.39E-13 4.93E-13 3.11E-13 3.01E-13 4.32E-13 9.90E-13 2.16E-13 8.73E-13 2.81E-13 1.29E-07 7.03E-13 -2.1023E+00 -1.1532E+00 -1.1531E+00 -1.1531E+00 -9.6644E-01 -4.2263E-01 -3.7781E-01 -3.7661E-01 -3.0657E-01 -3.0657E-01 -3.0328E-01 9.5881E-02 1.0208E-01 1.0208E-01 1.6603E-01 1.6603E-01 1.6902E-01 1.9018E-01 2.0092E-01 2.0092E-01 2.5729E-01 2.6887E-01 2.6887E-01 3.4101E-01 3.5581E-01 4.2681E-01 4.2755E-01 4.7007E-01 5.3208E-01 5.3834E-01 prteigrs : nnsclo,ikpt= 30 102 max resid (incl. the buffer)= 1.28830E-07 Non-SCF case, kpt 103 ( 0.12000 0.00000 0.00000), residuals and eigenvalues= 6.76E-13 6.74E-13 5.75E-13 7.84E-13 4.60E-13 5.57E-13 2.80E-13 3.15E-13 1.58E-13 3.83E-13 4.60E-13 5.27E-13 3.89E-13 3.73E-13 2.32E-13 2.50E-13 2.98E-13 3.89E-13 3.22E-13 3.84E-13 5.25E-13 4.01E-13 2.50E-13 8.21E-13 2.71E-13 3.81E-13 7.67E-13 2.92E-13 1.81E-07 5.05E-13 -2.1023E+00 -1.1533E+00 -1.1531E+00 -1.1531E+00 -9.6641E-01 -4.2268E-01 -3.7793E-01 -3.7657E-01 -3.0652E-01 -3.0652E-01 -3.0267E-01 9.4707E-02 1.0203E-01 1.0203E-01 1.6477E-01 1.6477E-01 1.6825E-01 1.8782E-01 2.0038E-01 2.0038E-01 2.5739E-01 2.7081E-01 2.7081E-01 3.4104E-01 3.5821E-01 4.2825E-01 4.2910E-01 4.7206E-01 5.3190E-01 5.3929E-01 prteigrs : nnsclo,ikpt= 30 103 max resid (incl. the buffer)= 1.81498E-07 Non-SCF case, kpt 104 ( 0.13000 0.00000 0.00000), residuals and eigenvalues= 7.05E-13 7.21E-13 4.32E-13 4.78E-13 4.55E-13 5.01E-13 2.50E-13 2.57E-13 2.26E-13 3.29E-13 3.72E-13 6.64E-13 4.05E-13 8.14E-13 2.56E-13 2.34E-13 2.87E-13 5.32E-13 3.32E-13 4.53E-13 5.01E-13 3.22E-13 7.58E-13 5.92E-13 3.29E-13 4.91E-13 8.16E-13 9.73E-13 2.26E-06 3.50E-13 -2.1023E+00 -1.1533E+00 -1.1531E+00 -1.1531E+00 -9.6638E-01 -4.2274E-01 -3.7804E-01 -3.7653E-01 -3.0647E-01 -3.0647E-01 -3.0202E-01 9.3451E-02 1.0197E-01 1.0197E-01 1.6344E-01 1.6344E-01 1.6743E-01 1.8538E-01 1.9984E-01 1.9984E-01 2.5749E-01 2.7281E-01 2.7281E-01 3.4106E-01 3.6070E-01 4.2981E-01 4.3074E-01 4.7420E-01 5.3174E-01 5.4032E-01 prteigrs : nnsclo,ikpt= 30 104 max resid (incl. the buffer)= 2.25612E-06 Non-SCF case, kpt 105 ( 0.14000 0.00000 0.00000), residuals and eigenvalues= 3.36E-13 2.57E-13 5.97E-13 2.41E-13 6.34E-13 6.23E-13 8.01E-13 2.82E-13 2.18E-13 3.49E-13 3.64E-13 4.46E-13 3.64E-13 7.89E-13 4.30E-13 1.28E-13 9.06E-13 5.37E-13 3.16E-13 7.77E-13 7.95E-13 7.12E-13 2.90E-13 6.03E-13 4.13E-13 2.31E-13 5.26E-13 6.10E-13 4.83E-05 3.18E-13 -2.1023E+00 -1.1533E+00 -1.1531E+00 -1.1531E+00 -9.6636E-01 -4.2282E-01 -3.7814E-01 -3.7649E-01 -3.0641E-01 -3.0641E-01 -3.0134E-01 9.2121E-02 1.0191E-01 1.0191E-01 1.6207E-01 1.6207E-01 1.6657E-01 1.8287E-01 1.9931E-01 1.9931E-01 2.5759E-01 2.7487E-01 2.7487E-01 3.4108E-01 3.6326E-01 4.3148E-01 4.3249E-01 4.7649E-01 5.3180E-01 5.4140E-01 prteigrs : nnsclo,ikpt= 30 105 max resid (incl. the buffer)= 4.83282E-05 Non-SCF case, kpt 106 ( 0.15000 0.00000 0.00000), residuals and eigenvalues= 4.07E-13 2.32E-13 9.25E-13 3.05E-13 3.92E-13 7.48E-13 9.80E-13 2.78E-13 2.00E-13 8.80E-13 2.40E-13 7.63E-13 6.31E-13 8.48E-13 4.45E-13 1.86E-13 3.89E-13 3.68E-13 5.02E-13 6.10E-13 5.77E-13 3.54E-13 8.95E-13 2.57E-13 3.19E-13 8.20E-13 4.25E-13 7.36E-13 1.55E-05 4.27E-13 -2.1023E+00 -1.1534E+00 -1.1531E+00 -1.1531E+00 -9.6632E-01 -4.2291E-01 -3.7822E-01 -3.7644E-01 -3.0635E-01 -3.0635E-01 -3.0064E-01 9.0720E-02 1.0185E-01 1.0185E-01 1.6065E-01 1.6065E-01 1.6568E-01 1.8031E-01 1.9878E-01 1.9878E-01 2.5771E-01 2.7698E-01 2.7698E-01 3.4111E-01 3.6586E-01 4.3326E-01 4.3432E-01 4.7892E-01 5.3137E-01 5.4255E-01 prteigrs : nnsclo,ikpt= 30 106 max resid (incl. the buffer)= 1.54765E-05 Non-SCF case, kpt 107 ( 0.16000 0.00000 0.00000), residuals and eigenvalues= 4.92E-13 6.17E-13 9.59E-13 2.55E-13 7.90E-13 4.13E-13 3.37E-13 2.48E-13 3.47E-13 3.58E-13 4.62E-13 6.77E-13 6.52E-13 5.04E-13 9.20E-13 5.01E-13 3.49E-13 6.25E-13 9.88E-13 6.99E-13 6.72E-13 1.35E-13 3.35E-13 3.08E-13 9.27E-13 5.38E-13 6.85E-13 1.58E-13 5.13E-07 6.17E-13 -2.1023E+00 -1.1534E+00 -1.1531E+00 -1.1531E+00 -9.6629E-01 -4.2302E-01 -3.7827E-01 -3.7640E-01 -3.0629E-01 -3.0629E-01 -2.9992E-01 8.9254E-02 1.0178E-01 1.0178E-01 1.5919E-01 1.5919E-01 1.6475E-01 1.7773E-01 1.9826E-01 1.9826E-01 2.5782E-01 2.7913E-01 2.7913E-01 3.4113E-01 3.6851E-01 4.3513E-01 4.3624E-01 4.8148E-01 5.3106E-01 5.4375E-01 prteigrs : nnsclo,ikpt= 30 107 max resid (incl. the buffer)= 5.12561E-07 Non-SCF case, kpt 108 ( 0.17000 0.00000 0.00000), residuals and eigenvalues= 4.75E-13 6.04E-13 2.26E-13 2.65E-13 8.09E-13 3.91E-13 3.36E-13 2.71E-13 3.54E-13 3.64E-13 4.96E-13 7.03E-13 6.43E-13 5.10E-13 8.56E-13 3.86E-13 3.07E-13 6.18E-13 4.87E-13 6.25E-13 6.60E-13 5.66E-13 4.89E-13 3.42E-13 8.89E-13 5.18E-13 8.37E-13 2.61E-13 5.85E-07 7.36E-13 -2.1023E+00 -1.1534E+00 -1.1531E+00 -1.1531E+00 -9.6626E-01 -4.2315E-01 -3.7830E-01 -3.7635E-01 -3.0622E-01 -3.0622E-01 -2.9917E-01 8.7730E-02 1.0172E-01 1.0172E-01 1.5771E-01 1.5771E-01 1.6380E-01 1.7513E-01 1.9774E-01 1.9774E-01 2.5795E-01 2.8130E-01 2.8130E-01 3.4115E-01 3.7117E-01 4.3710E-01 4.3824E-01 4.8418E-01 5.3082E-01 5.4501E-01 prteigrs : nnsclo,ikpt= 30 108 max resid (incl. the buffer)= 5.85273E-07 Non-SCF case, kpt 109 ( 0.18000 0.00000 0.00000), residuals and eigenvalues= 5.27E-13 6.17E-13 5.04E-13 3.84E-13 6.84E-13 2.82E-13 6.28E-13 5.05E-13 3.85E-13 6.39E-13 9.78E-13 4.85E-13 4.98E-13 1.97E-13 5.28E-13 3.86E-13 2.87E-13 4.61E-13 8.57E-13 5.94E-13 2.01E-13 4.52E-13 4.08E-13 6.70E-13 6.14E-13 7.00E-13 1.88E-13 9.44E-13 2.31E-07 4.61E-13 -2.1023E+00 -1.1535E+00 -1.1531E+00 -1.1531E+00 -9.6622E-01 -4.2329E-01 -3.7831E-01 -3.7630E-01 -3.0615E-01 -3.0615E-01 -2.9842E-01 8.6153E-02 1.0165E-01 1.0165E-01 1.5622E-01 1.5622E-01 1.6282E-01 1.7253E-01 1.9724E-01 1.9724E-01 2.5807E-01 2.8350E-01 2.8350E-01 3.4118E-01 3.7385E-01 4.3917E-01 4.4030E-01 4.8701E-01 5.3057E-01 5.4631E-01 prteigrs : nnsclo,ikpt= 30 109 max resid (incl. the buffer)= 2.31405E-07 Non-SCF case, kpt 110 ( 0.19000 0.00000 0.00000), residuals and eigenvalues= 3.69E-13 2.71E-13 4.87E-13 2.10E-13 4.23E-13 5.43E-13 5.79E-13 8.82E-13 3.23E-13 2.96E-13 4.08E-13 8.57E-13 6.24E-13 5.53E-13 5.39E-13 8.79E-13 4.04E-13 4.06E-13 4.94E-13 2.09E-13 8.63E-13 3.42E-13 1.92E-13 8.23E-13 5.69E-13 8.77E-13 8.67E-13 8.77E-13 1.31E-08 1.85E-13 -2.1023E+00 -1.1535E+00 -1.1531E+00 -1.1531E+00 -9.6619E-01 -4.2345E-01 -3.7829E-01 -3.7625E-01 -3.0608E-01 -3.0608E-01 -2.9765E-01 8.4530E-02 1.0159E-01 1.0159E-01 1.5471E-01 1.5471E-01 1.6183E-01 1.6993E-01 1.9675E-01 1.9675E-01 2.5821E-01 2.8570E-01 2.8570E-01 3.4120E-01 3.7653E-01 4.4131E-01 4.4243E-01 4.8996E-01 5.3032E-01 5.4765E-01 prteigrs : nnsclo,ikpt= 30 110 max resid (incl. the buffer)= 1.31330E-08 Non-SCF case, kpt 111 ( 0.20000 0.00000 0.00000), residuals and eigenvalues= 2.85E-13 2.92E-13 4.63E-13 2.64E-13 4.41E-13 8.86E-13 4.84E-13 6.81E-13 4.10E-13 1.73E-13 4.45E-13 2.14E-13 4.16E-13 2.43E-13 6.69E-13 4.28E-13 4.34E-13 3.01E-13 4.99E-13 1.81E-13 5.11E-13 3.56E-13 1.89E-13 8.61E-13 2.92E-13 3.92E-13 6.50E-13 3.69E-13 7.12E-10 2.39E-13 -2.1023E+00 -1.1536E+00 -1.1531E+00 -1.1531E+00 -9.6615E-01 -4.2363E-01 -3.7823E-01 -3.7620E-01 -3.0601E-01 -3.0601E-01 -2.9688E-01 8.2866E-02 1.0152E-01 1.0152E-01 1.5319E-01 1.5319E-01 1.6082E-01 1.6735E-01 1.9627E-01 1.9627E-01 2.5834E-01 2.8791E-01 2.8791E-01 3.4123E-01 3.7919E-01 4.4354E-01 4.4461E-01 4.9304E-01 5.3006E-01 5.4903E-01 prteigrs : nnsclo,ikpt= 30 111 max resid (incl. the buffer)= 7.11972E-10 Non-SCF case, kpt 112 ( 0.21000 0.00000 0.00000), residuals and eigenvalues= 2.63E-13 2.72E-13 4.36E-13 2.30E-13 4.34E-13 9.05E-13 4.97E-13 5.94E-13 3.72E-13 1.97E-13 4.24E-13 9.42E-13 7.78E-13 4.87E-13 5.39E-13 4.61E-13 6.23E-13 2.44E-13 3.56E-13 2.32E-13 5.56E-13 3.81E-13 1.72E-13 8.68E-13 3.26E-13 5.24E-13 8.11E-13 7.04E-13 1.85E-10 3.23E-13 -2.1023E+00 -1.1536E+00 -1.1531E+00 -1.1531E+00 -9.6611E-01 -4.2382E-01 -3.7815E-01 -3.7614E-01 -3.0594E-01 -3.0594E-01 -2.9610E-01 8.1169E-02 1.0145E-01 1.0145E-01 1.5167E-01 1.5167E-01 1.5980E-01 1.6480E-01 1.9579E-01 1.9579E-01 2.5848E-01 2.9012E-01 2.9012E-01 3.4125E-01 3.8184E-01 4.4585E-01 4.4684E-01 4.9622E-01 5.2980E-01 5.5044E-01 prteigrs : nnsclo,ikpt= 30 112 max resid (incl. the buffer)= 1.84652E-10 Non-SCF case, kpt 113 ( 0.22000 0.00000 0.00000), residuals and eigenvalues= 8.72E-13 2.25E-13 1.94E-13 2.79E-13 7.88E-13 7.29E-13 6.18E-13 4.02E-13 3.35E-13 7.92E-13 2.69E-13 9.65E-13 4.07E-13 1.79E-13 4.48E-13 3.55E-13 8.51E-13 5.37E-13 7.55E-13 5.04E-13 1.93E-13 3.77E-13 2.68E-13 6.05E-13 1.83E-13 9.69E-13 7.02E-13 9.10E-13 1.71E-08 9.24E-13 -2.1023E+00 -1.1536E+00 -1.1531E+00 -1.1531E+00 -9.6607E-01 -4.2404E-01 -3.7804E-01 -3.7609E-01 -3.0587E-01 -3.0587E-01 -2.9532E-01 7.9445E-02 1.0139E-01 1.0139E-01 1.5017E-01 1.5017E-01 1.5878E-01 1.6228E-01 1.9533E-01 1.9533E-01 2.5862E-01 2.9231E-01 2.9231E-01 3.4127E-01 3.8445E-01 4.4821E-01 4.4911E-01 4.9952E-01 5.2953E-01 5.5188E-01 prteigrs : nnsclo,ikpt= 30 113 max resid (incl. the buffer)= 1.70772E-08 Non-SCF case, kpt 114 ( 0.23000 0.00000 0.00000), residuals and eigenvalues= 2.55E-13 3.21E-13 1.95E-13 2.52E-13 7.63E-13 5.45E-13 8.98E-13 4.08E-13 9.26E-13 8.17E-13 2.75E-13 8.04E-13 4.30E-13 1.73E-13 3.39E-13 5.38E-13 7.17E-13 4.26E-13 7.64E-13 2.81E-13 1.76E-13 5.03E-13 5.72E-13 5.99E-13 2.73E-13 2.06E-13 7.47E-13 8.46E-13 2.35E-08 8.12E-13 -2.1023E+00 -1.1537E+00 -1.1531E+00 -1.1531E+00 -9.6604E-01 -4.2427E-01 -3.7789E-01 -3.7603E-01 -3.0579E-01 -3.0579E-01 -2.9454E-01 7.7701E-02 1.0132E-01 1.0132E-01 1.4867E-01 1.4867E-01 1.5776E-01 1.5980E-01 1.9488E-01 1.9488E-01 2.5876E-01 2.9449E-01 2.9449E-01 3.4130E-01 3.8703E-01 4.5064E-01 4.5140E-01 5.0292E-01 5.2925E-01 5.5334E-01 prteigrs : nnsclo,ikpt= 30 114 max resid (incl. the buffer)= 2.35094E-08 Non-SCF case, kpt 115 ( 0.24000 0.00000 0.00000), residuals and eigenvalues= 2.92E-13 2.51E-13 5.33E-13 3.73E-13 2.64E-13 6.55E-13 6.37E-13 2.06E-13 3.46E-13 6.56E-13 3.14E-13 1.96E-13 8.45E-13 6.11E-13 2.35E-13 7.09E-13 5.22E-13 1.69E-13 2.74E-13 8.39E-13 5.50E-13 6.40E-13 3.23E-13 9.12E-13 1.35E-13 9.81E-13 7.94E-13 2.89E-13 2.11E-10 5.84E-13 -2.1023E+00 -1.1537E+00 -1.1531E+00 -1.1531E+00 -9.6600E-01 -4.2452E-01 -3.7772E-01 -3.7598E-01 -3.0571E-01 -3.0571E-01 -2.9378E-01 7.5944E-02 1.0126E-01 1.0126E-01 1.4719E-01 1.4719E-01 1.5674E-01 1.5739E-01 1.9444E-01 1.9444E-01 2.5891E-01 2.9665E-01 2.9665E-01 3.4132E-01 3.8957E-01 4.5312E-01 4.5372E-01 5.0642E-01 5.2897E-01 5.5481E-01 prteigrs : nnsclo,ikpt= 30 115 max resid (incl. the buffer)= 2.11027E-10 Non-SCF case, kpt 116 ( 0.25000 0.00000 0.00000), residuals and eigenvalues= 2.53E-13 3.19E-13 6.36E-13 2.87E-13 2.23E-13 6.26E-13 7.23E-13 2.59E-13 3.79E-13 4.41E-13 3.55E-13 2.03E-13 6.09E-13 5.93E-13 8.60E-13 4.73E-13 2.68E-13 7.02E-13 2.66E-13 5.94E-13 2.42E-13 7.73E-13 4.87E-13 5.32E-13 2.46E-13 2.73E-13 9.55E-13 9.78E-13 1.18E-12 4.77E-13 -2.1023E+00 -1.1538E+00 -1.1530E+00 -1.1530E+00 -9.6596E-01 -4.2478E-01 -3.7752E-01 -3.7592E-01 -3.0564E-01 -3.0564E-01 -2.9302E-01 7.4180E-02 1.0120E-01 1.0120E-01 1.4573E-01 1.4573E-01 1.5502E-01 1.5573E-01 1.9401E-01 1.9401E-01 2.5905E-01 2.9877E-01 2.9877E-01 3.4134E-01 3.9205E-01 4.5565E-01 4.5604E-01 5.1002E-01 5.2869E-01 5.5630E-01 prteigrs : nnsclo,ikpt= 30 116 max resid (incl. the buffer)= 1.17924E-12 Non-SCF case, kpt 117 ( 0.26000 0.00000 0.00000), residuals and eigenvalues= 9.78E-13 3.65E-13 7.38E-13 3.05E-13 1.88E-13 8.22E-13 6.13E-13 3.00E-13 4.43E-13 4.17E-13 3.37E-13 1.77E-13 5.54E-13 5.35E-13 7.48E-13 4.98E-13 4.08E-13 8.15E-13 2.75E-13 5.40E-13 2.02E-13 2.53E-13 3.33E-13 5.17E-13 3.64E-13 2.58E-13 7.22E-13 7.18E-13 5.19E-13 8.91E-13 -2.1023E+00 -1.1538E+00 -1.1530E+00 -1.1530E+00 -9.6592E-01 -4.2505E-01 -3.7729E-01 -3.7586E-01 -3.0556E-01 -3.0556E-01 -2.9227E-01 7.2417E-02 1.0114E-01 1.0114E-01 1.4430E-01 1.4430E-01 1.5272E-01 1.5472E-01 1.9360E-01 1.9360E-01 2.5920E-01 3.0086E-01 3.0086E-01 3.4136E-01 3.9447E-01 4.5821E-01 4.5837E-01 5.1372E-01 5.2841E-01 5.5779E-01 Non-SCF case, kpt 118 ( 0.27000 0.00000 0.00000), residuals and eigenvalues= 9.53E-13 4.93E-13 5.62E-13 2.01E-13 4.26E-13 6.04E-13 2.39E-13 5.03E-13 4.39E-13 1.81E-13 3.84E-13 9.18E-13 4.06E-13 6.02E-13 2.87E-13 7.08E-13 3.49E-13 2.90E-13 4.97E-13 3.07E-13 4.39E-13 4.82E-13 6.98E-13 7.22E-13 7.84E-13 7.68E-13 1.53E-13 9.93E-13 9.95E-13 3.62E-13 -2.1023E+00 -1.1539E+00 -1.1530E+00 -1.1530E+00 -9.6588E-01 -4.2533E-01 -3.7703E-01 -3.7581E-01 -3.0548E-01 -3.0548E-01 -2.9153E-01 7.0660E-02 1.0109E-01 1.0109E-01 1.4289E-01 1.4289E-01 1.5049E-01 1.5374E-01 1.9320E-01 1.9320E-01 2.5934E-01 3.0291E-01 3.0291E-01 3.4138E-01 3.9683E-01 4.6070E-01 4.6079E-01 5.1751E-01 5.2813E-01 5.5927E-01 Non-SCF case, kpt 119 ( 0.28000 0.00000 0.00000), residuals and eigenvalues= 8.93E-13 6.25E-13 5.41E-13 2.74E-13 3.37E-13 4.18E-13 9.39E-13 4.10E-13 3.93E-13 2.21E-13 4.06E-13 8.72E-13 3.14E-13 5.35E-13 2.58E-13 6.15E-13 4.06E-13 3.10E-13 8.11E-13 5.10E-13 4.19E-13 4.06E-13 5.80E-13 5.53E-13 2.09E-13 2.07E-13 9.72E-13 9.08E-13 5.27E-13 7.61E-13 -2.1023E+00 -1.1539E+00 -1.1530E+00 -1.1530E+00 -9.6584E-01 -4.2562E-01 -3.7676E-01 -3.7575E-01 -3.0541E-01 -3.0541E-01 -2.9081E-01 6.8919E-02 1.0104E-01 1.0104E-01 1.4152E-01 1.4152E-01 1.4832E-01 1.5277E-01 1.9281E-01 1.9281E-01 2.5949E-01 3.0492E-01 3.0492E-01 3.4140E-01 3.9913E-01 4.6301E-01 4.6339E-01 5.2140E-01 5.2786E-01 5.6075E-01 Non-SCF case, kpt 120 ( 0.29000 0.00000 0.00000), residuals and eigenvalues= 9.04E-13 6.66E-13 5.33E-13 5.01E-13 2.96E-13 3.21E-13 9.64E-13 2.74E-13 3.58E-13 2.25E-13 4.40E-13 7.47E-13 2.14E-13 3.16E-13 3.44E-13 6.58E-13 6.22E-13 2.50E-13 6.18E-13 8.42E-13 2.89E-13 5.78E-13 7.20E-13 3.97E-13 2.74E-13 9.93E-13 7.85E-13 9.26E-13 4.15E-13 8.21E-13 -2.1023E+00 -1.1539E+00 -1.1530E+00 -1.1530E+00 -9.6580E-01 -4.2592E-01 -3.7646E-01 -3.7570E-01 -3.0533E-01 -3.0533E-01 -2.9011E-01 6.7200E-02 1.0100E-01 1.0100E-01 1.4019E-01 1.4019E-01 1.4624E-01 1.5182E-01 1.9243E-01 1.9243E-01 2.5963E-01 3.0687E-01 3.0687E-01 3.4142E-01 4.0135E-01 4.6530E-01 4.6599E-01 5.2537E-01 5.2758E-01 5.6221E-01 Non-SCF case, kpt 121 ( 0.30000 0.00000 0.00000), residuals and eigenvalues= 1.69E-13 5.99E-13 5.12E-13 6.29E-13 2.69E-13 3.32E-13 7.29E-13 2.53E-13 3.12E-13 2.13E-13 3.87E-13 3.12E-13 2.56E-13 6.08E-13 4.30E-13 6.28E-13 9.32E-13 2.69E-13 8.92E-13 1.75E-13 2.19E-13 3.26E-13 1.70E-13 6.15E-13 3.27E-13 3.44E-13 3.30E-13 2.39E-13 6.98E-13 3.81E-13 -2.1023E+00 -1.1540E+00 -1.1530E+00 -1.1530E+00 -9.6576E-01 -4.2623E-01 -3.7615E-01 -3.7564E-01 -3.0526E-01 -3.0526E-01 -2.8943E-01 6.5508E-02 1.0096E-01 1.0096E-01 1.3889E-01 1.3889E-01 1.4423E-01 1.5090E-01 1.9207E-01 1.9207E-01 2.5977E-01 3.0877E-01 3.0877E-01 3.4144E-01 4.0350E-01 4.6756E-01 4.6859E-01 5.2731E-01 5.2942E-01 5.6366E-01 Non-SCF case, kpt 122 ( 0.31000 0.00000 0.00000), residuals and eigenvalues= 4.56E-13 8.29E-13 8.22E-13 3.90E-13 9.63E-13 2.82E-13 3.30E-13 2.58E-13 5.58E-13 4.61E-13 4.51E-13 3.93E-13 2.60E-13 7.09E-13 9.96E-13 8.39E-13 3.36E-13 9.57E-13 5.69E-13 4.84E-13 4.81E-13 3.41E-13 4.27E-13 3.48E-13 7.69E-13 8.09E-13 3.46E-13 6.84E-13 5.88E-13 7.40E-13 -2.1023E+00 -1.1540E+00 -1.1530E+00 -1.1530E+00 -9.6573E-01 -4.2653E-01 -3.7582E-01 -3.7559E-01 -3.0519E-01 -3.0519E-01 -2.8878E-01 6.3852E-02 1.0092E-01 1.0092E-01 1.3763E-01 1.3763E-01 1.4231E-01 1.5000E-01 1.9172E-01 1.9172E-01 2.5991E-01 3.1061E-01 3.1061E-01 3.4145E-01 4.0556E-01 4.6978E-01 4.7117E-01 5.2704E-01 5.3356E-01 5.6508E-01 Non-SCF case, kpt 123 ( 0.32000 0.00000 0.00000), residuals and eigenvalues= 4.40E-13 8.32E-13 8.12E-13 3.49E-13 9.63E-13 3.04E-13 3.15E-13 4.37E-13 3.97E-13 4.69E-13 4.82E-13 4.02E-13 1.58E-13 3.11E-13 3.34E-13 1.66E-13 8.95E-13 1.67E-13 6.82E-13 5.14E-13 3.82E-13 5.57E-13 7.09E-13 4.76E-13 5.06E-13 3.70E-13 1.78E-13 5.55E-13 1.28E-11 2.38E-13 -2.1023E+00 -1.1541E+00 -1.1530E+00 -1.1530E+00 -9.6569E-01 -4.2684E-01 -3.7554E-01 -3.7549E-01 -3.0512E-01 -3.0512E-01 -2.8814E-01 6.2237E-02 1.0089E-01 1.0089E-01 1.3642E-01 1.3642E-01 1.4047E-01 1.4913E-01 1.9139E-01 1.9139E-01 2.6004E-01 3.1239E-01 3.1239E-01 3.4147E-01 4.0754E-01 4.7195E-01 4.7371E-01 5.2678E-01 5.3778E-01 5.6647E-01 prteigrs : nnsclo,ikpt= 30 123 max resid (incl. the buffer)= 1.28470E-11 Non-SCF case, kpt 124 ( 0.33000 0.00000 0.00000), residuals and eigenvalues= 4.32E-13 8.26E-13 8.01E-13 3.14E-13 9.63E-13 3.41E-13 3.97E-13 4.44E-13 3.10E-13 5.21E-13 5.06E-13 3.99E-13 6.77E-13 6.17E-13 3.86E-13 2.42E-13 5.20E-13 2.05E-13 6.47E-13 6.16E-13 3.96E-13 6.99E-13 9.28E-13 3.93E-13 7.71E-13 6.29E-13 3.12E-13 9.11E-13 3.45E-09 5.07E-13 -2.1023E+00 -1.1541E+00 -1.1530E+00 -1.1530E+00 -9.6566E-01 -4.2714E-01 -3.7549E-01 -3.7514E-01 -3.0505E-01 -3.0505E-01 -2.8754E-01 6.0670E-02 1.0086E-01 1.0086E-01 1.3526E-01 1.3526E-01 1.3872E-01 1.4830E-01 1.9107E-01 1.9107E-01 2.6018E-01 3.1409E-01 3.1409E-01 3.4149E-01 4.0943E-01 4.7406E-01 4.7622E-01 5.2653E-01 5.4208E-01 5.6782E-01 prteigrs : nnsclo,ikpt= 30 124 max resid (incl. the buffer)= 3.44644E-09 Non-SCF case, kpt 125 ( 0.34000 0.00000 0.00000), residuals and eigenvalues= 2.92E-13 2.97E-13 4.75E-13 1.49E-13 6.31E-13 8.12E-13 3.31E-13 2.89E-13 7.20E-13 1.39E-13 5.21E-13 9.95E-13 3.10E-13 9.58E-13 6.19E-13 8.64E-13 5.19E-13 7.58E-13 8.18E-13 8.40E-13 9.35E-13 8.83E-13 3.71E-13 6.24E-13 9.18E-13 6.50E-13 2.54E-13 4.73E-13 3.97E-09 9.05E-13 -2.1023E+00 -1.1541E+00 -1.1530E+00 -1.1530E+00 -9.6562E-01 -4.2744E-01 -3.7544E-01 -3.7480E-01 -3.0498E-01 -3.0498E-01 -2.8696E-01 5.9157E-02 1.0084E-01 1.0084E-01 1.3415E-01 1.3415E-01 1.3706E-01 1.4750E-01 1.9076E-01 1.9076E-01 2.6030E-01 3.1573E-01 3.1573E-01 3.4150E-01 4.1123E-01 4.7611E-01 4.7867E-01 5.2628E-01 5.4646E-01 5.6913E-01 prteigrs : nnsclo,ikpt= 30 125 max resid (incl. the buffer)= 3.96977E-09 Non-SCF case, kpt 126 ( 0.35000 0.00000 0.00000), residuals and eigenvalues= 3.04E-13 3.34E-13 4.84E-13 1.55E-13 6.49E-13 9.72E-13 3.77E-13 3.11E-13 7.26E-13 2.30E-13 4.80E-13 1.55E-13 9.43E-13 8.07E-13 7.81E-13 3.58E-13 5.22E-13 8.88E-13 3.94E-13 6.14E-13 1.73E-13 2.63E-13 4.92E-13 8.39E-13 7.33E-13 4.80E-13 3.42E-13 8.46E-13 6.91E-08 4.92E-13 -2.1023E+00 -1.1542E+00 -1.1530E+00 -1.1530E+00 -9.6559E-01 -4.2773E-01 -3.7539E-01 -3.7445E-01 -3.0492E-01 -3.0492E-01 -2.8641E-01 5.7704E-02 1.0083E-01 1.0083E-01 1.3309E-01 1.3309E-01 1.3549E-01 1.4674E-01 1.9048E-01 1.9048E-01 2.6043E-01 3.1729E-01 3.1729E-01 3.4151E-01 4.1293E-01 4.7809E-01 4.8106E-01 5.2605E-01 5.5091E-01 5.7039E-01 prteigrs : nnsclo,ikpt= 30 126 max resid (incl. the buffer)= 6.91386E-08 Non-SCF case, kpt 127 ( 0.36000 0.00000 0.00000), residuals and eigenvalues= 2.71E-13 6.33E-13 4.10E-13 5.50E-13 8.07E-13 2.32E-13 3.22E-13 6.14E-13 4.90E-13 2.75E-13 2.93E-13 2.77E-13 9.96E-13 7.22E-13 6.77E-13 2.76E-13 6.33E-13 9.89E-13 4.74E-13 9.93E-13 6.23E-13 5.92E-13 1.63E-13 8.32E-13 8.23E-13 6.49E-13 2.04E-13 6.42E-13 8.93E-07 2.48E-13 -2.1023E+00 -1.1542E+00 -1.1530E+00 -1.1530E+00 -9.6556E-01 -4.2801E-01 -3.7535E-01 -3.7411E-01 -3.0486E-01 -3.0486E-01 -2.8589E-01 5.6316E-02 1.0081E-01 1.0081E-01 1.3208E-01 1.3208E-01 1.3402E-01 1.4602E-01 1.9021E-01 1.9021E-01 2.6054E-01 3.1876E-01 3.1876E-01 3.4153E-01 4.1454E-01 4.7998E-01 4.8336E-01 5.2582E-01 5.5543E-01 5.7160E-01 prteigrs : nnsclo,ikpt= 30 127 max resid (incl. the buffer)= 8.92779E-07 Non-SCF case, kpt 128 ( 0.37000 0.00000 0.00000), residuals and eigenvalues= 3.01E-13 6.76E-13 9.82E-13 5.79E-13 7.75E-13 2.40E-13 3.10E-13 5.73E-13 5.16E-13 3.11E-13 3.08E-13 2.99E-13 8.78E-13 9.12E-13 2.22E-13 2.40E-13 7.52E-13 2.43E-13 2.79E-13 8.86E-13 7.70E-13 6.73E-13 2.43E-13 8.93E-13 8.13E-13 4.19E-13 8.89E-13 9.77E-13 1.28E-06 5.85E-13 -2.1023E+00 -1.1542E+00 -1.1530E+00 -1.1530E+00 -9.6553E-01 -4.2828E-01 -3.7530E-01 -3.7377E-01 -3.0480E-01 -3.0480E-01 -2.8540E-01 5.4999E-02 1.0081E-01 1.0081E-01 1.3113E-01 1.3113E-01 1.3264E-01 1.4534E-01 1.8995E-01 1.8995E-01 2.6065E-01 3.2015E-01 3.2015E-01 3.4154E-01 4.1604E-01 4.8179E-01 4.8558E-01 5.2561E-01 5.6002E-01 5.7275E-01 prteigrs : nnsclo,ikpt= 30 128 max resid (incl. the buffer)= 1.27991E-06 Non-SCF case, kpt 129 ( 0.38000 0.00000 0.00000), residuals and eigenvalues= 6.42E-13 3.36E-13 6.91E-13 7.93E-13 4.76E-13 6.09E-13 5.57E-13 7.30E-13 4.82E-13 8.95E-13 9.25E-13 6.22E-13 3.53E-13 8.78E-13 6.26E-13 4.48E-13 3.05E-13 4.04E-13 3.22E-13 4.42E-13 2.80E-13 2.20E-13 3.43E-13 6.91E-13 8.02E-13 9.48E-13 6.66E-13 6.80E-13 6.41E-06 3.95E-13 -2.1023E+00 -1.1543E+00 -1.1530E+00 -1.1530E+00 -9.6550E-01 -4.2854E-01 -3.7526E-01 -3.7345E-01 -3.0474E-01 -3.0474E-01 -2.8494E-01 5.3758E-02 1.0081E-01 1.0081E-01 1.3024E-01 1.3024E-01 1.3136E-01 1.4470E-01 1.8972E-01 1.8972E-01 2.6076E-01 3.2146E-01 3.2146E-01 3.4155E-01 4.1745E-01 4.8349E-01 4.8769E-01 5.2540E-01 5.6469E-01 5.7384E-01 prteigrs : nnsclo,ikpt= 30 129 max resid (incl. the buffer)= 6.41164E-06 Non-SCF case, kpt 130 ( 0.39000 0.00000 0.00000), residuals and eigenvalues= 6.79E-13 3.32E-13 6.35E-13 8.08E-13 4.62E-13 6.12E-13 5.47E-13 7.76E-13 4.36E-13 9.12E-13 9.53E-13 6.25E-13 4.77E-13 9.76E-13 5.15E-13 4.46E-13 2.71E-13 3.91E-13 3.93E-13 5.52E-13 3.20E-13 2.28E-13 3.16E-13 7.05E-13 6.98E-13 2.99E-13 7.13E-13 2.68E-13 1.18E-05 8.97E-13 -2.1023E+00 -1.1543E+00 -1.1530E+00 -1.1530E+00 -9.6547E-01 -4.2879E-01 -3.7523E-01 -3.7313E-01 -3.0469E-01 -3.0469E-01 -2.8452E-01 5.2597E-02 1.0081E-01 1.0081E-01 1.2941E-01 1.2941E-01 1.3018E-01 1.4411E-01 1.8950E-01 1.8950E-01 2.6086E-01 3.2267E-01 3.2267E-01 3.4156E-01 4.1875E-01 4.8509E-01 4.8968E-01 5.2521E-01 5.6944E-01 5.7486E-01 prteigrs : nnsclo,ikpt= 30 130 max resid (incl. the buffer)= 1.17590E-05 Non-SCF case, kpt 131 ( 0.40000 0.00000 0.00000), residuals and eigenvalues= 7.20E-13 2.81E-13 5.48E-13 7.81E-13 4.43E-13 6.05E-13 5.40E-13 8.15E-13 3.98E-13 9.17E-13 9.81E-13 6.86E-13 5.11E-13 7.09E-13 4.30E-13 4.43E-13 2.49E-13 3.76E-13 3.62E-13 5.49E-13 3.62E-13 2.46E-13 2.80E-13 7.19E-13 9.00E-13 4.39E-13 9.81E-13 4.67E-13 3.47E-06 4.93E-13 -2.1023E+00 -1.1543E+00 -1.1530E+00 -1.1530E+00 -9.6545E-01 -4.2902E-01 -3.7519E-01 -3.7284E-01 -3.0465E-01 -3.0465E-01 -2.8413E-01 5.1523E-02 1.0081E-01 1.0081E-01 1.2864E-01 1.2864E-01 1.2909E-01 1.4356E-01 1.8930E-01 1.8930E-01 2.6095E-01 3.2379E-01 3.2379E-01 3.4157E-01 4.1994E-01 4.8658E-01 4.9154E-01 5.2504E-01 5.7423E-01 5.7581E-01 prteigrs : nnsclo,ikpt= 30 131 max resid (incl. the buffer)= 3.46924E-06 Non-SCF case, kpt 132 ( 0.41000 0.00000 0.00000), residuals and eigenvalues= 9.21E-13 2.61E-13 6.36E-13 2.97E-13 3.21E-13 4.00E-13 3.30E-13 5.59E-13 6.52E-13 6.25E-13 4.85E-13 1.87E-13 3.76E-13 2.02E-13 3.96E-13 4.31E-13 2.04E-13 5.64E-13 3.62E-13 5.91E-13 2.29E-13 3.05E-13 7.35E-13 8.27E-13 3.20E-13 4.15E-13 9.73E-13 8.35E-13 3.18E-13 2.62E-05 -2.1023E+00 -1.1543E+00 -1.1530E+00 -1.1530E+00 -9.6543E-01 -4.2923E-01 -3.7516E-01 -3.7256E-01 -3.0460E-01 -3.0460E-01 -2.8378E-01 5.0538E-02 1.0082E-01 1.0082E-01 1.2794E-01 1.2794E-01 1.2811E-01 1.4306E-01 1.8912E-01 1.8912E-01 2.6103E-01 3.2481E-01 3.2481E-01 3.4158E-01 4.2102E-01 4.8795E-01 4.9326E-01 5.2488E-01 5.7668E-01 5.7793E-01 prteigrs : nnsclo,ikpt= 30 132 max resid (incl. the buffer)= 2.61955E-05 Non-SCF case, kpt 133 ( 0.42000 0.00000 0.00000), residuals and eigenvalues= 3.78E-13 4.87E-13 2.14E-13 3.20E-13 2.83E-13 4.69E-13 3.17E-13 4.31E-13 8.10E-13 6.73E-13 1.97E-13 3.66E-13 5.39E-13 7.79E-13 2.02E-13 1.78E-13 2.42E-13 1.52E-13 4.48E-13 2.36E-13 4.97E-13 1.43E-13 6.42E-13 5.91E-13 9.75E-13 3.97E-13 7.02E-13 3.03E-13 4.37E-13 3.87E-05 -2.1023E+00 -1.1544E+00 -1.1530E+00 -1.1530E+00 -9.6541E-01 -4.2942E-01 -3.7513E-01 -3.7230E-01 -3.0456E-01 -3.0456E-01 -2.8346E-01 4.9646E-02 1.0083E-01 1.0083E-01 1.2722E-01 1.2731E-01 1.2731E-01 1.4261E-01 1.8895E-01 1.8895E-01 2.6111E-01 3.2573E-01 3.2573E-01 3.4159E-01 4.2200E-01 4.8919E-01 4.9483E-01 5.2473E-01 5.7746E-01 5.7822E-01 prteigrs : nnsclo,ikpt= 30 133 max resid (incl. the buffer)= 3.86852E-05 Non-SCF case, kpt 134 ( 0.43000 0.00000 0.00000), residuals and eigenvalues= 3.80E-13 5.63E-13 2.14E-13 2.94E-13 3.05E-13 3.87E-13 2.88E-13 3.50E-13 4.18E-13 5.01E-13 2.14E-13 3.12E-13 4.68E-13 5.57E-13 8.63E-13 9.10E-13 2.15E-13 8.98E-13 3.41E-13 1.78E-13 4.46E-13 9.57E-13 5.49E-13 7.87E-13 9.00E-13 9.63E-13 2.92E-13 7.86E-13 5.15E-13 6.09E-05 -2.1023E+00 -1.1544E+00 -1.1530E+00 -1.1530E+00 -9.6539E-01 -4.2960E-01 -3.7510E-01 -3.7207E-01 -3.0453E-01 -3.0453E-01 -2.8318E-01 4.8850E-02 1.0084E-01 1.0084E-01 1.2644E-01 1.2674E-01 1.2674E-01 1.4221E-01 1.8881E-01 1.8881E-01 2.6118E-01 3.2654E-01 3.2654E-01 3.4159E-01 4.2286E-01 4.9030E-01 4.9624E-01 5.2460E-01 5.7817E-01 5.7870E-01 prteigrs : nnsclo,ikpt= 30 134 max resid (incl. the buffer)= 6.08738E-05 Non-SCF case, kpt 135 ( 0.44000 0.00000 0.00000), residuals and eigenvalues= 3.77E-13 6.24E-13 2.25E-13 3.02E-13 3.22E-13 3.37E-13 3.24E-13 3.12E-13 4.05E-13 5.61E-13 2.19E-13 2.96E-13 5.32E-13 4.53E-13 7.72E-13 8.48E-13 1.96E-13 7.91E-13 2.83E-13 1.43E-13 3.56E-13 2.72E-13 5.48E-13 7.51E-13 7.40E-13 3.51E-13 2.63E-13 6.66E-13 4.20E-13 5.02E-05 -2.1023E+00 -1.1544E+00 -1.1530E+00 -1.1530E+00 -9.6537E-01 -4.2975E-01 -3.7508E-01 -3.7186E-01 -3.0450E-01 -3.0450E-01 -2.8294E-01 4.8155E-02 1.0086E-01 1.0086E-01 1.2577E-01 1.2625E-01 1.2625E-01 1.4187E-01 1.8868E-01 1.8868E-01 2.6124E-01 3.2726E-01 3.2726E-01 3.4160E-01 4.2361E-01 4.9128E-01 4.9749E-01 5.2448E-01 5.7879E-01 5.7913E-01 prteigrs : nnsclo,ikpt= 30 135 max resid (incl. the buffer)= 5.01977E-05 Non-SCF case, kpt 136 ( 0.45000 0.00000 0.00000), residuals and eigenvalues= 3.71E-13 6.95E-13 2.38E-13 3.11E-13 3.41E-13 3.28E-13 3.43E-13 2.79E-13 5.46E-13 5.35E-13 2.16E-13 2.57E-13 4.18E-13 3.69E-13 7.65E-13 2.02E-13 9.39E-13 6.76E-13 3.00E-13 7.10E-13 2.80E-13 2.47E-13 4.63E-13 7.06E-13 5.53E-13 4.97E-13 1.99E-13 9.67E-13 9.47E-13 2.77E-05 -2.1023E+00 -1.1544E+00 -1.1530E+00 -1.1530E+00 -9.6536E-01 -4.2988E-01 -3.7506E-01 -3.7169E-01 -3.0447E-01 -3.0447E-01 -2.8273E-01 4.7562E-02 1.0087E-01 1.0087E-01 1.2519E-01 1.2583E-01 1.2583E-01 1.4157E-01 1.8858E-01 1.8858E-01 2.6129E-01 3.2786E-01 3.2786E-01 3.4160E-01 4.2424E-01 4.9211E-01 4.9855E-01 5.2438E-01 5.7932E-01 5.7947E-01 prteigrs : nnsclo,ikpt= 30 136 max resid (incl. the buffer)= 2.77395E-05 Non-SCF case, kpt 137 ( 0.46000 0.00000 0.00000), residuals and eigenvalues= 3.62E-13 7.52E-13 2.45E-13 3.14E-13 3.67E-13 3.34E-13 3.45E-13 2.59E-13 6.52E-13 3.65E-13 9.63E-13 2.11E-13 2.83E-13 2.98E-13 7.71E-13 1.93E-13 8.25E-13 5.78E-13 5.46E-13 6.02E-13 2.19E-13 2.79E-13 3.47E-13 6.84E-13 3.76E-13 6.49E-13 7.87E-13 4.30E-13 6.68E-13 1.38E-05 -2.1023E+00 -1.1544E+00 -1.1530E+00 -1.1530E+00 -9.6535E-01 -4.2999E-01 -3.7505E-01 -3.7154E-01 -3.0445E-01 -3.0445E-01 -2.8256E-01 4.7074E-02 1.0088E-01 1.0088E-01 1.2472E-01 1.2548E-01 1.2548E-01 1.4133E-01 1.8849E-01 1.8849E-01 2.6133E-01 3.2836E-01 3.2836E-01 3.4161E-01 4.2477E-01 4.9280E-01 4.9943E-01 5.2430E-01 5.7975E-01 5.7982E-01 prteigrs : nnsclo,ikpt= 30 137 max resid (incl. the buffer)= 1.38015E-05 Non-SCF case, kpt 138 ( 0.47000 0.00000 0.00000), residuals and eigenvalues= 3.56E-13 7.79E-13 5.34E-13 3.87E-13 3.93E-13 3.71E-13 3.47E-13 2.49E-13 5.58E-13 3.82E-13 8.44E-13 1.66E-13 9.45E-13 2.27E-13 7.57E-13 1.93E-13 7.70E-13 5.18E-13 5.71E-13 4.76E-13 9.21E-13 2.47E-13 8.25E-13 6.24E-13 7.79E-13 4.91E-13 8.98E-13 5.85E-13 7.69E-12 2.61E-05 -2.1023E+00 -1.1544E+00 -1.1530E+00 -1.1530E+00 -9.6534E-01 -4.3007E-01 -3.7503E-01 -3.7142E-01 -3.0443E-01 -3.0443E-01 -2.8243E-01 4.6692E-02 1.0089E-01 1.0089E-01 1.2436E-01 1.2521E-01 1.2521E-01 1.4114E-01 1.8842E-01 1.8842E-01 2.6136E-01 3.2875E-01 3.2875E-01 3.4161E-01 4.2517E-01 4.9334E-01 5.0012E-01 5.2424E-01 5.8009E-01 5.8014E-01 prteigrs : nnsclo,ikpt= 30 138 max resid (incl. the buffer)= 2.60918E-05 Non-SCF case, kpt 139 ( 0.48000 0.00000 0.00000), residuals and eigenvalues= 3.41E-13 3.82E-13 2.24E-13 5.64E-13 3.94E-13 4.47E-13 4.00E-13 6.05E-13 6.81E-13 3.92E-13 5.93E-13 5.87E-13 8.58E-13 6.39E-13 2.73E-13 4.90E-13 3.12E-13 6.99E-13 8.41E-13 4.68E-13 6.09E-13 2.89E-13 3.42E-13 4.59E-13 2.74E-13 9.66E-13 6.68E-13 9.35E-13 3.40E-11 1.63E-05 -2.1023E+00 -1.1544E+00 -1.1530E+00 -1.1530E+00 -9.6533E-01 -4.3013E-01 -3.7503E-01 -3.7134E-01 -3.0442E-01 -3.0442E-01 -2.8233E-01 4.6418E-02 1.0090E-01 1.0090E-01 1.2409E-01 1.2502E-01 1.2502E-01 1.4100E-01 1.8837E-01 1.8837E-01 2.6139E-01 3.2903E-01 3.2903E-01 3.4161E-01 4.2546E-01 4.9372E-01 5.0062E-01 5.2419E-01 5.8033E-01 5.8039E-01 prteigrs : nnsclo,ikpt= 30 139 max resid (incl. the buffer)= 1.63002E-05 Non-SCF case, kpt 140 ( 0.49000 0.00000 0.00000), residuals and eigenvalues= 4.08E-13 4.80E-13 2.24E-13 8.60E-13 3.97E-13 4.07E-13 4.26E-13 5.37E-13 5.93E-13 4.33E-13 4.92E-13 4.59E-13 9.24E-13 6.06E-13 8.88E-13 4.28E-13 4.74E-13 6.01E-13 7.34E-13 6.39E-13 5.19E-13 2.55E-13 4.20E-13 2.28E-13 8.92E-13 3.82E-13 4.96E-13 9.60E-13 3.26E-11 8.70E-06 -2.1023E+00 -1.1544E+00 -1.1530E+00 -1.1530E+00 -9.6533E-01 -4.3017E-01 -3.7502E-01 -3.7129E-01 -3.0441E-01 -3.0441E-01 -2.8228E-01 4.6253E-02 1.0090E-01 1.0090E-01 1.2394E-01 1.2490E-01 1.2490E-01 1.4092E-01 1.8834E-01 1.8834E-01 2.6140E-01 3.2920E-01 3.2920E-01 3.4161E-01 4.2564E-01 4.9396E-01 5.0092E-01 5.2417E-01 5.8048E-01 5.8051E-01 prteigrs : nnsclo,ikpt= 30 140 max resid (incl. the buffer)= 8.70437E-06 Non-SCF case, kpt 141 ( 0.50000 0.00000 0.00000), residuals and eigenvalues= 4.78E-13 5.40E-13 2.49E-13 8.39E-13 4.07E-13 4.07E-13 4.82E-13 5.42E-13 4.44E-13 4.36E-13 4.71E-13 3.76E-13 8.20E-13 6.38E-13 8.73E-13 4.83E-13 6.12E-13 8.35E-13 4.27E-13 7.77E-13 9.05E-13 5.08E-13 7.33E-13 5.64E-13 6.19E-13 6.78E-13 4.01E-13 4.85E-13 6.07E-12 4.19E-06 -2.1023E+00 -1.1545E+00 -1.1530E+00 -1.1530E+00 -9.6533E-01 -4.3018E-01 -3.7502E-01 -3.7127E-01 -3.0441E-01 -3.0441E-01 -2.8226E-01 4.6198E-02 1.0090E-01 1.0090E-01 1.2388E-01 1.2486E-01 1.2486E-01 1.4089E-01 1.8833E-01 1.8833E-01 2.6140E-01 3.2925E-01 3.2925E-01 3.4161E-01 4.2570E-01 4.9404E-01 5.0102E-01 5.2416E-01 5.8053E-01 5.8054E-01 prteigrs : nnsclo,ikpt= 30 141 max resid (incl. the buffer)= 4.18761E-06 Non-SCF case, kpt 142 ( 0.50000 0.01000 0.00000), residuals and eigenvalues= 3.91E-13 6.03E-13 8.44E-13 2.37E-13 3.95E-13 3.53E-13 4.68E-13 4.69E-13 5.67E-13 3.31E-13 4.83E-13 3.88E-13 5.70E-13 8.77E-13 8.42E-13 6.07E-13 3.57E-13 8.24E-13 8.52E-13 3.02E-13 4.88E-13 3.26E-13 6.09E-13 5.85E-13 7.25E-13 6.67E-13 3.77E-13 8.30E-13 5.74E-06 8.10E-07 -2.1023E+00 -1.1545E+00 -1.1530E+00 -1.1530E+00 -9.6533E-01 -4.3016E-01 -3.7502E-01 -3.7129E-01 -3.0441E-01 -3.0439E-01 -2.8227E-01 4.6195E-02 1.0087E-01 1.0090E-01 1.2199E-01 1.2484E-01 1.2657E-01 1.4112E-01 1.8823E-01 1.8825E-01 2.6150E-01 3.2925E-01 3.2925E-01 3.4172E-01 4.2575E-01 4.9407E-01 5.0108E-01 5.2421E-01 5.8039E-01 5.8053E-01 prteigrs : nnsclo,ikpt= 30 142 max resid (incl. the buffer)= 5.74054E-06 Non-SCF case, kpt 143 ( 0.50000 0.02000 0.00000), residuals and eigenvalues= 2.64E-13 9.96E-13 5.96E-13 6.82E-13 6.12E-13 6.12E-13 8.81E-13 3.89E-13 4.00E-13 2.94E-13 4.91E-13 3.34E-13 4.76E-13 9.71E-13 5.41E-13 7.93E-13 3.75E-13 3.68E-13 8.08E-13 5.63E-13 1.51E-13 2.34E-13 8.27E-13 2.93E-13 9.83E-13 6.87E-13 7.14E-13 9.07E-13 2.90E-07 3.40E-06 -2.1023E+00 -1.1545E+00 -1.1530E+00 -1.1530E+00 -9.6533E-01 -4.3009E-01 -3.7501E-01 -3.7136E-01 -3.0440E-01 -3.0434E-01 -2.8230E-01 4.6185E-02 1.0079E-01 1.0091E-01 1.1954E-01 1.2478E-01 1.2842E-01 1.4180E-01 1.8794E-01 1.8801E-01 2.6180E-01 3.2924E-01 3.2925E-01 3.4202E-01 4.2590E-01 4.9418E-01 5.0127E-01 5.2438E-01 5.7991E-01 5.8055E-01 prteigrs : nnsclo,ikpt= 30 143 max resid (incl. the buffer)= 3.39948E-06 Non-SCF case, kpt 144 ( 0.50000 0.03000 0.00000), residuals and eigenvalues= 2.71E-13 3.53E-13 6.22E-13 4.18E-13 5.91E-13 8.46E-13 5.72E-13 3.20E-13 8.38E-13 4.90E-13 2.54E-13 2.23E-13 6.60E-13 8.13E-13 8.58E-13 6.46E-13 5.71E-13 4.98E-13 1.54E-13 2.72E-13 5.07E-13 4.08E-13 3.09E-13 8.18E-13 7.30E-13 7.59E-13 8.61E-13 7.15E-13 2.39E-08 2.27E-06 -2.1023E+00 -1.1545E+00 -1.1530E+00 -1.1530E+00 -9.6532E-01 -4.2999E-01 -3.7500E-01 -3.7146E-01 -3.0439E-01 -3.0426E-01 -2.8236E-01 4.6168E-02 1.0066E-01 1.0093E-01 1.1699E-01 1.2467E-01 1.2999E-01 1.4294E-01 1.8745E-01 1.8762E-01 2.6230E-01 3.2923E-01 3.2924E-01 3.4252E-01 4.2615E-01 4.9436E-01 5.0158E-01 5.2465E-01 5.7916E-01 5.8057E-01 prteigrs : nnsclo,ikpt= 30 144 max resid (incl. the buffer)= 2.26580E-06 Non-SCF case, kpt 145 ( 0.50000 0.04000 0.00000), residuals and eigenvalues= 6.84E-13 3.12E-13 4.70E-13 5.20E-13 9.98E-13 3.83E-13 8.70E-13 7.09E-13 7.04E-13 6.16E-13 5.69E-13 2.09E-13 8.38E-13 3.87E-13 6.51E-13 2.34E-13 5.62E-13 8.71E-13 9.99E-13 4.23E-13 2.10E-13 2.22E-13 8.97E-13 1.90E-13 6.36E-13 2.46E-13 4.21E-13 8.29E-13 1.79E-07 1.79E-06 -2.1023E+00 -1.1544E+00 -1.1530E+00 -1.1530E+00 -9.6532E-01 -4.2984E-01 -3.7498E-01 -3.7161E-01 -3.0437E-01 -3.0414E-01 -2.8244E-01 4.6144E-02 1.0046E-01 1.0095E-01 1.1437E-01 1.2453E-01 1.3127E-01 1.4451E-01 1.8678E-01 1.8708E-01 2.6297E-01 3.2921E-01 3.2924E-01 3.4320E-01 4.2651E-01 4.9460E-01 5.0202E-01 5.2504E-01 5.7818E-01 5.8059E-01 prteigrs : nnsclo,ikpt= 30 145 max resid (incl. the buffer)= 1.78885E-06 Non-SCF case, kpt 146 ( 0.50000 0.05000 0.00000), residuals and eigenvalues= 4.02E-13 2.59E-13 6.70E-13 4.13E-13 9.21E-13 5.62E-13 9.79E-13 2.26E-13 5.49E-13 5.96E-13 4.71E-13 5.37E-13 8.09E-13 5.35E-13 5.05E-13 5.11E-13 3.91E-13 6.04E-13 8.11E-13 3.83E-13 6.83E-13 3.21E-13 5.20E-13 8.37E-13 5.73E-13 1.57E-13 3.82E-13 7.60E-13 1.11E-07 1.48E-06 -2.1023E+00 -1.1544E+00 -1.1531E+00 -1.1530E+00 -9.6531E-01 -4.2964E-01 -3.7497E-01 -3.7180E-01 -3.0434E-01 -3.0400E-01 -2.8254E-01 4.6114E-02 1.0021E-01 1.0097E-01 1.1172E-01 1.2434E-01 1.3229E-01 1.4642E-01 1.8594E-01 1.8640E-01 2.6383E-01 3.2919E-01 3.2923E-01 3.4405E-01 4.2697E-01 4.9492E-01 5.0258E-01 5.2553E-01 5.7699E-01 5.8062E-01 prteigrs : nnsclo,ikpt= 30 146 max resid (incl. the buffer)= 1.47788E-06 Non-SCF case, kpt 147 ( 0.50000 0.06000 0.00000), residuals and eigenvalues= 3.69E-13 2.81E-13 6.51E-13 3.85E-13 8.13E-13 4.94E-13 9.42E-13 9.90E-13 5.50E-13 7.25E-13 5.18E-13 5.36E-13 8.43E-13 4.85E-13 5.05E-13 4.41E-13 3.79E-13 5.31E-13 5.59E-13 2.72E-13 8.60E-13 9.81E-13 5.93E-13 8.37E-13 4.76E-13 8.78E-13 4.34E-13 3.33E-13 6.29E-08 1.05E-06 -2.1023E+00 -1.1544E+00 -1.1531E+00 -1.1530E+00 -9.6530E-01 -4.2941E-01 -3.7495E-01 -3.7202E-01 -3.0431E-01 -3.0382E-01 -2.8267E-01 4.6077E-02 9.9889E-02 1.0100E-01 1.0904E-01 1.2411E-01 1.3312E-01 1.4859E-01 1.8496E-01 1.8559E-01 2.6485E-01 3.2916E-01 3.2921E-01 3.4506E-01 4.2753E-01 4.9530E-01 5.0327E-01 5.2612E-01 5.7564E-01 5.8065E-01 prteigrs : nnsclo,ikpt= 30 147 max resid (incl. the buffer)= 1.05451E-06 Non-SCF case, kpt 148 ( 0.50000 0.07000 0.00000), residuals and eigenvalues= 3.41E-13 3.35E-13 6.47E-13 3.32E-13 6.78E-13 4.27E-13 9.11E-13 8.56E-13 6.06E-13 7.68E-13 5.81E-13 5.55E-13 6.93E-13 4.29E-13 4.90E-13 4.22E-13 2.97E-13 3.92E-13 4.43E-13 2.06E-13 1.80E-13 6.49E-13 4.78E-13 9.49E-13 4.65E-13 7.91E-13 4.89E-13 4.73E-13 4.00E-08 7.07E-07 -2.1023E+00 -1.1544E+00 -1.1531E+00 -1.1530E+00 -9.6529E-01 -4.2913E-01 -3.7492E-01 -3.7229E-01 -3.0428E-01 -3.0361E-01 -2.8281E-01 4.6033E-02 9.9505E-02 1.0103E-01 1.0636E-01 1.2385E-01 1.3385E-01 1.5094E-01 1.8384E-01 1.8467E-01 2.6602E-01 3.2914E-01 3.2920E-01 3.4621E-01 4.2821E-01 4.9575E-01 5.0408E-01 5.2682E-01 5.7417E-01 5.8069E-01 prteigrs : nnsclo,ikpt= 30 148 max resid (incl. the buffer)= 7.07084E-07 Non-SCF case, kpt 149 ( 0.50000 0.08000 0.00000), residuals and eigenvalues= 7.50E-13 2.83E-13 5.69E-13 7.58E-13 7.08E-13 8.53E-13 4.78E-13 2.74E-13 8.89E-13 7.98E-13 2.59E-13 1.94E-13 5.73E-13 8.51E-13 3.50E-13 6.44E-13 3.66E-13 8.00E-13 6.47E-13 5.28E-13 6.34E-13 1.93E-13 4.37E-13 2.73E-13 7.64E-13 4.47E-13 7.17E-13 4.55E-13 1.21E-08 6.94E-07 -2.1023E+00 -1.1544E+00 -1.1531E+00 -1.1530E+00 -9.6528E-01 -4.2881E-01 -3.7490E-01 -3.7259E-01 -3.0424E-01 -3.0337E-01 -2.8298E-01 4.5983E-02 9.9051E-02 1.0107E-01 1.0369E-01 1.2354E-01 1.3451E-01 1.5341E-01 1.8261E-01 1.8364E-01 2.6733E-01 3.2911E-01 3.2918E-01 3.4747E-01 4.2899E-01 4.9626E-01 5.0502E-01 5.2762E-01 5.7259E-01 5.8074E-01 prteigrs : nnsclo,ikpt= 30 149 max resid (incl. the buffer)= 6.93580E-07 Non-SCF case, kpt 150 ( 0.50000 0.09000 0.00000), residuals and eigenvalues= 4.61E-13 6.18E-13 7.79E-13 2.21E-13 8.95E-13 7.82E-13 3.62E-13 6.28E-13 7.50E-13 4.59E-13 6.40E-13 6.50E-13 2.87E-13 2.51E-13 2.54E-13 5.66E-13 1.37E-13 4.87E-13 5.90E-13 4.05E-13 6.70E-13 7.15E-13 9.45E-13 3.32E-13 8.54E-13 8.45E-13 8.05E-13 5.14E-13 3.78E-08 1.40E-06 -2.1023E+00 -1.1544E+00 -1.1531E+00 -1.1530E+00 -9.6526E-01 -4.2845E-01 -3.7487E-01 -3.7292E-01 -3.0420E-01 -3.0311E-01 -2.8316E-01 4.5926E-02 9.8522E-02 1.0102E-01 1.0112E-01 1.2320E-01 1.3514E-01 1.5594E-01 1.8129E-01 1.8253E-01 2.6876E-01 3.2909E-01 3.2917E-01 3.4883E-01 4.2988E-01 4.9683E-01 5.0607E-01 5.2852E-01 5.7094E-01 5.8080E-01 prteigrs : nnsclo,ikpt= 30 150 max resid (incl. the buffer)= 1.39524E-06 Non-SCF case, kpt 151 ( 0.50000 0.10000 0.00000), residuals and eigenvalues= 3.15E-13 7.52E-13 2.81E-13 7.44E-13 9.19E-13 2.88E-13 4.26E-13 2.77E-13 6.89E-13 7.23E-13 6.70E-13 3.77E-13 9.21E-13 3.44E-13 4.18E-13 2.95E-13 8.46E-13 2.76E-13 3.05E-13 5.84E-13 6.47E-13 5.93E-13 4.52E-13 2.97E-13 6.20E-13 8.19E-13 7.15E-13 6.53E-13 1.01E-08 7.62E-08 -2.1023E+00 -1.1544E+00 -1.1531E+00 -1.1530E+00 -9.6525E-01 -4.2804E-01 -3.7485E-01 -3.7329E-01 -3.0415E-01 -3.0282E-01 -2.8336E-01 4.5864E-02 9.7915E-02 9.8372E-02 1.0116E-01 1.2283E-01 1.3576E-01 1.5852E-01 1.7991E-01 1.8134E-01 2.7031E-01 3.2908E-01 3.2915E-01 3.5027E-01 4.3089E-01 4.9746E-01 5.0726E-01 5.2952E-01 5.6923E-01 5.8086E-01 prteigrs : nnsclo,ikpt= 30 151 max resid (incl. the buffer)= 7.61629E-08 Non-SCF case, kpt 152 ( 0.50000 0.11000 0.00000), residuals and eigenvalues= 6.74E-13 9.71E-13 4.75E-13 9.98E-13 3.08E-13 5.26E-13 3.68E-13 7.96E-13 4.62E-13 2.37E-13 3.17E-13 2.34E-13 2.41E-13 6.59E-13 9.87E-13 7.02E-13 9.38E-13 8.54E-13 3.03E-13 7.60E-13 9.59E-13 3.07E-13 6.12E-13 7.27E-13 2.50E-13 8.64E-13 7.17E-13 2.88E-13 2.63E-08 7.32E-07 -2.1023E+00 -1.1544E+00 -1.1532E+00 -1.1530E+00 -9.6523E-01 -4.2760E-01 -3.7483E-01 -3.7369E-01 -3.0410E-01 -3.0251E-01 -2.8358E-01 4.5795E-02 9.5746E-02 9.7226E-02 1.0122E-01 1.2242E-01 1.3638E-01 1.6111E-01 1.7848E-01 1.8008E-01 2.7195E-01 3.2908E-01 3.2913E-01 3.5175E-01 4.3201E-01 4.9815E-01 5.0856E-01 5.3061E-01 5.6747E-01 5.8093E-01 prteigrs : nnsclo,ikpt= 30 152 max resid (incl. the buffer)= 7.31592E-07 Non-SCF case, kpt 153 ( 0.50000 0.12000 0.00000), residuals and eigenvalues= 2.72E-13 3.68E-13 2.06E-13 7.49E-13 8.16E-13 3.28E-13 6.08E-13 2.66E-13 3.92E-13 8.26E-13 4.46E-13 9.32E-13 2.64E-13 2.96E-13 4.31E-13 8.86E-13 4.68E-13 2.07E-13 2.27E-13 3.40E-13 6.22E-13 8.76E-13 8.39E-13 8.25E-13 2.28E-13 8.65E-13 2.86E-13 2.89E-13 1.58E-09 8.40E-09 -2.1023E+00 -1.1544E+00 -1.1532E+00 -1.1530E+00 -9.6521E-01 -4.2712E-01 -3.7481E-01 -3.7411E-01 -3.0404E-01 -3.0218E-01 -2.8381E-01 4.5720E-02 9.3147E-02 9.6449E-02 1.0128E-01 1.2198E-01 1.3702E-01 1.6371E-01 1.7702E-01 1.7877E-01 2.7368E-01 3.2908E-01 3.2910E-01 3.5328E-01 4.3324E-01 4.9889E-01 5.0998E-01 5.3178E-01 5.6569E-01 5.8100E-01 prteigrs : nnsclo,ikpt= 30 153 max resid (incl. the buffer)= 8.40058E-09 Non-SCF case, kpt 154 ( 0.50000 0.13000 0.00000), residuals and eigenvalues= 2.47E-13 4.11E-13 7.86E-13 6.89E-13 7.50E-13 3.69E-13 5.88E-13 2.60E-13 2.77E-13 7.56E-13 5.03E-13 8.39E-13 3.01E-13 3.10E-13 3.97E-13 7.73E-13 4.95E-13 2.68E-13 3.03E-13 2.59E-13 7.04E-13 6.82E-13 7.96E-13 2.40E-13 3.83E-13 2.37E-13 4.10E-13 8.96E-13 1.12E-09 4.85E-09 -2.1023E+00 -1.1544E+00 -1.1532E+00 -1.1530E+00 -9.6519E-01 -4.2660E-01 -3.7480E-01 -3.7456E-01 -3.0398E-01 -3.0183E-01 -2.8405E-01 4.5639E-02 9.0578E-02 9.5583E-02 1.0134E-01 1.2151E-01 1.3768E-01 1.6629E-01 1.7556E-01 1.7742E-01 2.7548E-01 3.2908E-01 3.2910E-01 3.5481E-01 4.3459E-01 4.9968E-01 5.1152E-01 5.3304E-01 5.6388E-01 5.8108E-01 prteigrs : nnsclo,ikpt= 30 154 max resid (incl. the buffer)= 4.85349E-09 Non-SCF case, kpt 155 ( 0.50000 0.14000 0.00000), residuals and eigenvalues= 3.11E-13 4.87E-13 3.61E-13 2.84E-13 8.50E-13 6.02E-13 8.84E-13 7.86E-13 7.75E-13 3.90E-13 8.89E-13 8.00E-13 4.10E-13 4.40E-13 8.77E-13 4.17E-13 5.81E-13 9.20E-13 2.86E-13 2.21E-13 3.89E-13 6.43E-13 6.29E-13 3.39E-13 5.28E-13 7.52E-13 8.67E-13 8.11E-13 3.09E-10 1.62E-08 -2.1023E+00 -1.1544E+00 -1.1533E+00 -1.1530E+00 -9.6517E-01 -4.2604E-01 -3.7503E-01 -3.7479E-01 -3.0391E-01 -3.0146E-01 -2.8431E-01 4.5552E-02 8.8044E-02 9.4621E-02 1.0141E-01 1.2102E-01 1.3836E-01 1.6885E-01 1.7412E-01 1.7603E-01 2.7735E-01 3.2906E-01 3.2914E-01 3.5635E-01 4.3605E-01 5.0052E-01 5.1318E-01 5.3439E-01 5.6206E-01 5.8116E-01 prteigrs : nnsclo,ikpt= 30 155 max resid (incl. the buffer)= 1.62469E-08 Non-SCF case, kpt 156 ( 0.50000 0.15000 0.00000), residuals and eigenvalues= 4.69E-13 5.23E-13 3.74E-13 4.61E-13 3.40E-13 3.75E-13 2.83E-13 3.09E-13 3.54E-13 7.69E-13 1.31E-13 2.82E-13 4.60E-13 3.47E-13 2.96E-13 7.66E-13 5.74E-13 3.68E-13 2.50E-13 9.66E-13 1.94E-13 1.96E-13 6.54E-13 4.84E-13 2.90E-13 6.00E-13 1.79E-13 4.72E-13 1.73E-10 1.24E-08 -2.1023E+00 -1.1544E+00 -1.1533E+00 -1.1530E+00 -9.6515E-01 -4.2545E-01 -3.7552E-01 -3.7479E-01 -3.0384E-01 -3.0108E-01 -2.8458E-01 4.5458E-02 8.5548E-02 9.3568E-02 1.0148E-01 1.2050E-01 1.3906E-01 1.7138E-01 1.7271E-01 1.7461E-01 2.7927E-01 3.2903E-01 3.2920E-01 3.5787E-01 4.3763E-01 5.0141E-01 5.1496E-01 5.3580E-01 5.6024E-01 5.8125E-01 prteigrs : nnsclo,ikpt= 30 156 max resid (incl. the buffer)= 1.24161E-08 Non-SCF case, kpt 157 ( 0.50000 0.16000 0.00000), residuals and eigenvalues= 7.77E-13 2.77E-13 3.41E-13 4.09E-13 1.94E-13 2.75E-13 2.20E-13 9.99E-13 1.94E-13 5.93E-13 4.86E-13 6.87E-13 7.22E-13 7.45E-13 2.24E-13 7.88E-13 4.12E-13 1.29E-13 4.37E-13 7.79E-13 9.44E-13 5.60E-13 2.72E-13 7.80E-13 2.55E-13 9.43E-13 4.93E-13 3.41E-13 5.48E-13 2.56E-09 -2.1023E+00 -1.1544E+00 -1.1533E+00 -1.1530E+00 -9.6513E-01 -4.2482E-01 -3.7603E-01 -3.7480E-01 -3.0377E-01 -3.0068E-01 -2.8485E-01 4.5358E-02 8.3093E-02 9.2420E-02 1.0156E-01 1.1996E-01 1.3978E-01 1.7135E-01 1.7318E-01 1.7387E-01 2.8123E-01 3.2901E-01 3.2927E-01 3.5936E-01 4.3930E-01 5.0235E-01 5.1685E-01 5.3729E-01 5.5841E-01 5.8135E-01 prteigrs : nnsclo,ikpt= 30 157 max resid (incl. the buffer)= 2.55829E-09 Non-SCF case, kpt 158 ( 0.50000 0.17000 0.00000), residuals and eigenvalues= 8.15E-13 2.82E-13 3.30E-13 4.50E-13 2.03E-13 2.90E-13 2.07E-13 9.92E-13 1.97E-13 6.42E-13 5.20E-13 6.58E-13 6.73E-13 8.22E-13 2.15E-13 7.14E-13 4.72E-13 7.94E-13 4.68E-13 2.70E-13 8.14E-13 5.94E-13 2.58E-13 7.62E-13 2.45E-13 8.56E-13 3.88E-13 3.99E-13 7.19E-13 1.54E-09 -2.1023E+00 -1.1544E+00 -1.1534E+00 -1.1530E+00 -9.6510E-01 -4.2415E-01 -3.7656E-01 -3.7482E-01 -3.0370E-01 -3.0027E-01 -2.8514E-01 4.5252E-02 8.0681E-02 9.1177E-02 1.0164E-01 1.1940E-01 1.4052E-01 1.7005E-01 1.7174E-01 1.7631E-01 2.8322E-01 3.2898E-01 3.2937E-01 3.6080E-01 4.4108E-01 5.0332E-01 5.1886E-01 5.3884E-01 5.5659E-01 5.8145E-01 prteigrs : nnsclo,ikpt= 30 158 max resid (incl. the buffer)= 1.53999E-09 Non-SCF case, kpt 159 ( 0.50000 0.18000 0.00000), residuals and eigenvalues= 3.37E-13 5.10E-13 4.93E-13 4.76E-13 5.19E-13 4.51E-13 8.00E-13 4.12E-13 5.29E-13 9.85E-13 1.64E-13 2.85E-13 8.22E-13 7.26E-13 6.11E-13 3.40E-13 3.03E-13 9.82E-13 2.28E-13 5.85E-13 6.78E-13 5.00E-13 5.20E-13 4.31E-13 3.41E-13 3.43E-13 4.15E-13 3.30E-13 3.17E-10 7.70E-08 -2.1023E+00 -1.1544E+00 -1.1534E+00 -1.1530E+00 -9.6508E-01 -4.2345E-01 -3.7710E-01 -3.7486E-01 -3.0362E-01 -2.9986E-01 -2.8542E-01 4.5139E-02 7.8315E-02 8.9843E-02 1.0173E-01 1.1882E-01 1.4128E-01 1.6882E-01 1.7029E-01 1.7871E-01 2.8524E-01 3.2896E-01 3.2950E-01 3.6220E-01 4.4296E-01 5.0433E-01 5.2098E-01 5.4046E-01 5.5479E-01 5.8155E-01 prteigrs : nnsclo,ikpt= 30 159 max resid (incl. the buffer)= 7.70257E-08 Non-SCF case, kpt 160 ( 0.50000 0.19000 0.00000), residuals and eigenvalues= 4.07E-13 6.70E-13 3.57E-13 9.73E-13 4.03E-13 4.23E-13 2.47E-13 3.73E-13 4.77E-13 3.41E-13 7.53E-13 5.26E-13 8.58E-13 9.49E-13 3.81E-13 7.21E-13 6.99E-13 2.91E-13 2.66E-13 4.93E-13 3.32E-13 2.67E-13 5.13E-13 8.91E-13 9.24E-13 4.41E-13 2.40E-13 7.74E-13 2.97E-11 1.04E-08 -2.1023E+00 -1.1544E+00 -1.1534E+00 -1.1530E+00 -9.6505E-01 -4.2272E-01 -3.7764E-01 -3.7491E-01 -3.0354E-01 -2.9943E-01 -2.8572E-01 4.5018E-02 7.5998E-02 8.8421E-02 1.0182E-01 1.1822E-01 1.4206E-01 1.6767E-01 1.6884E-01 1.8105E-01 2.8728E-01 3.2893E-01 3.2966E-01 3.6353E-01 4.4492E-01 5.0538E-01 5.2321E-01 5.4213E-01 5.5299E-01 5.8166E-01 prteigrs : nnsclo,ikpt= 30 160 max resid (incl. the buffer)= 1.04199E-08 Non-SCF case, kpt 161 ( 0.50000 0.20000 0.00000), residuals and eigenvalues= 4.13E-13 6.02E-13 3.51E-13 9.17E-13 3.92E-13 4.42E-13 2.39E-13 4.07E-13 3.55E-13 2.88E-13 8.37E-13 4.72E-13 6.93E-13 8.33E-13 3.64E-13 7.42E-13 7.44E-13 9.13E-13 2.89E-13 5.86E-13 3.38E-13 3.70E-13 6.29E-13 9.13E-13 8.35E-13 3.34E-13 3.75E-13 3.78E-13 2.61E-11 3.44E-09 -2.1023E+00 -1.1544E+00 -1.1535E+00 -1.1530E+00 -9.6503E-01 -4.2195E-01 -3.7820E-01 -3.7498E-01 -3.0346E-01 -2.9900E-01 -2.8601E-01 4.4890E-02 7.3731E-02 8.6918E-02 1.0192E-01 1.1762E-01 1.4286E-01 1.6661E-01 1.6740E-01 1.8333E-01 2.8932E-01 3.2891E-01 3.2985E-01 3.6481E-01 4.4697E-01 5.0645E-01 5.2554E-01 5.4385E-01 5.5122E-01 5.8177E-01 prteigrs : nnsclo,ikpt= 30 161 max resid (incl. the buffer)= 3.43742E-09 Non-SCF case, kpt 162 ( 0.50000 0.21000 0.00000), residuals and eigenvalues= 6.25E-13 4.64E-13 3.54E-13 7.99E-13 7.40E-13 4.22E-13 2.41E-13 7.47E-13 6.83E-13 3.03E-13 8.43E-13 3.41E-13 3.50E-13 9.12E-13 6.38E-13 4.47E-13 9.09E-13 5.54E-13 5.76E-13 6.17E-13 2.23E-13 7.84E-13 5.71E-13 5.63E-13 4.98E-13 2.23E-13 8.16E-13 3.45E-13 6.72E-13 2.21E-09 -2.1023E+00 -1.1544E+00 -1.1535E+00 -1.1530E+00 -9.6500E-01 -4.2116E-01 -3.7876E-01 -3.7506E-01 -3.0337E-01 -2.9857E-01 -2.8630E-01 4.4753E-02 7.1517E-02 8.5341E-02 1.0202E-01 1.1700E-01 1.4367E-01 1.6563E-01 1.6597E-01 1.8555E-01 2.9137E-01 3.2888E-01 3.3006E-01 3.6601E-01 4.4908E-01 5.0756E-01 5.2799E-01 5.4561E-01 5.4947E-01 5.8189E-01 prteigrs : nnsclo,ikpt= 30 162 max resid (incl. the buffer)= 2.21393E-09 Non-SCF case, kpt 163 ( 0.50000 0.22000 0.00000), residuals and eigenvalues= 5.83E-13 5.40E-13 4.66E-13 1.71E-13 7.83E-13 4.75E-13 7.76E-13 7.46E-13 6.78E-13 2.83E-13 8.10E-13 3.42E-13 2.83E-13 9.33E-13 6.25E-13 5.58E-13 7.85E-13 9.35E-13 4.36E-13 6.64E-13 3.61E-13 9.89E-13 6.12E-13 5.60E-13 6.41E-13 3.03E-13 3.65E-13 7.66E-13 2.83E-13 1.02E-09 -2.1023E+00 -1.1544E+00 -1.1536E+00 -1.1530E+00 -9.6497E-01 -4.2033E-01 -3.7933E-01 -3.7517E-01 -3.0329E-01 -2.9813E-01 -2.8659E-01 4.4606E-02 6.9359E-02 8.3699E-02 1.0212E-01 1.1638E-01 1.4449E-01 1.6456E-01 1.6474E-01 1.8769E-01 2.9342E-01 3.2886E-01 3.3032E-01 3.6715E-01 4.5125E-01 5.0868E-01 5.3054E-01 5.4741E-01 5.4775E-01 5.8201E-01 prteigrs : nnsclo,ikpt= 30 163 max resid (incl. the buffer)= 1.01579E-09 Non-SCF case, kpt 164 ( 0.50000 0.23000 0.00000), residuals and eigenvalues= 4.60E-13 7.71E-13 4.27E-13 4.90E-13 9.90E-13 2.67E-13 1.56E-13 4.98E-13 6.43E-13 4.09E-13 1.86E-13 5.98E-13 3.14E-13 3.03E-13 8.43E-13 4.71E-13 2.84E-13 4.58E-13 6.77E-13 5.91E-13 2.42E-13 4.17E-13 4.51E-13 8.60E-13 8.94E-13 2.48E-13 5.31E-13 7.79E-13 5.46E-13 7.34E-10 -2.1023E+00 -1.1544E+00 -1.1536E+00 -1.1530E+00 -9.6495E-01 -4.1948E-01 -3.7989E-01 -3.7530E-01 -3.0320E-01 -2.9769E-01 -2.8688E-01 4.4450E-02 6.7258E-02 8.2002E-02 1.0223E-01 1.1575E-01 1.4532E-01 1.6317E-01 1.6395E-01 1.8977E-01 2.9545E-01 3.2883E-01 3.3060E-01 3.6822E-01 4.5347E-01 5.0983E-01 5.3319E-01 5.4606E-01 5.4924E-01 5.8213E-01 prteigrs : nnsclo,ikpt= 30 164 max resid (incl. the buffer)= 7.34271E-10 Non-SCF case, kpt 165 ( 0.50000 0.24000 0.00000), residuals and eigenvalues= 9.93E-13 7.15E-13 3.66E-13 5.68E-13 8.81E-13 3.44E-13 3.68E-13 4.18E-13 2.45E-13 2.32E-13 1.79E-13 7.17E-13 5.32E-13 8.49E-13 3.72E-13 5.08E-13 3.84E-13 4.89E-13 6.94E-13 1.39E-13 7.29E-13 6.62E-13 3.69E-13 2.37E-13 7.49E-13 4.12E-13 9.07E-13 4.20E-13 7.73E-13 1.18E-08 -2.1023E+00 -1.1544E+00 -1.1536E+00 -1.1530E+00 -9.6492E-01 -4.1860E-01 -3.8046E-01 -3.7545E-01 -3.0312E-01 -2.9726E-01 -2.8716E-01 4.4281E-02 6.5216E-02 8.0261E-02 1.0234E-01 1.1512E-01 1.4615E-01 1.6180E-01 1.6324E-01 1.9177E-01 2.9747E-01 3.2881E-01 3.3092E-01 3.6922E-01 4.5573E-01 5.1099E-01 5.3595E-01 5.4441E-01 5.5109E-01 5.8226E-01 prteigrs : nnsclo,ikpt= 30 165 max resid (incl. the buffer)= 1.18239E-08 Non-SCF case, kpt 166 ( 0.50000 0.25000 0.00000), residuals and eigenvalues= 3.46E-13 7.30E-13 4.60E-13 3.66E-13 7.81E-13 3.62E-13 7.26E-13 4.94E-13 8.80E-13 6.18E-13 5.48E-13 2.18E-13 6.90E-13 9.33E-13 3.24E-13 8.74E-13 5.35E-13 4.24E-13 2.75E-13 3.33E-13 2.28E-13 6.38E-13 8.42E-13 7.93E-13 6.78E-13 5.64E-13 4.10E-13 5.01E-13 3.00E-12 5.87E-09 -2.1023E+00 -1.1544E+00 -1.1537E+00 -1.1530E+00 -9.6489E-01 -4.1769E-01 -3.8102E-01 -3.7563E-01 -3.0303E-01 -2.9683E-01 -2.8743E-01 4.4101E-02 6.3235E-02 7.8489E-02 1.0245E-01 1.1449E-01 1.4698E-01 1.6045E-01 1.6262E-01 1.9369E-01 2.9946E-01 3.2879E-01 3.3127E-01 3.7015E-01 4.5801E-01 5.1216E-01 5.3880E-01 5.4279E-01 5.5297E-01 5.8238E-01 prteigrs : nnsclo,ikpt= 30 166 max resid (incl. the buffer)= 5.86568E-09 Non-SCF case, kpt 167 ( 0.50000 0.26000 0.00000), residuals and eigenvalues= 2.95E-13 6.34E-13 4.59E-13 3.60E-13 7.72E-13 3.17E-13 6.67E-13 4.84E-13 8.21E-13 5.41E-13 5.02E-13 8.78E-13 6.34E-13 8.43E-13 3.11E-13 1.97E-13 5.83E-13 3.85E-13 2.23E-13 3.72E-13 2.12E-13 6.67E-13 8.20E-13 7.81E-13 7.65E-13 6.03E-13 8.24E-13 4.22E-13 2.65E-12 2.84E-09 -2.1023E+00 -1.1544E+00 -1.1537E+00 -1.1530E+00 -9.6486E-01 -4.1677E-01 -3.8158E-01 -3.7584E-01 -3.0294E-01 -2.9640E-01 -2.8770E-01 4.3906E-02 6.1316E-02 7.6699E-02 1.0257E-01 1.1386E-01 1.4781E-01 1.5914E-01 1.6208E-01 1.9553E-01 3.0143E-01 3.2877E-01 3.3165E-01 3.7101E-01 4.6031E-01 5.1333E-01 5.4121E-01 5.4175E-01 5.5485E-01 5.8251E-01 prteigrs : nnsclo,ikpt= 30 167 max resid (incl. the buffer)= 2.83901E-09 Non-SCF case, kpt 168 ( 0.50000 0.27000 0.00000), residuals and eigenvalues= 2.98E-13 5.06E-13 5.15E-13 3.64E-13 7.72E-13 9.65E-13 6.08E-13 4.80E-13 7.62E-13 4.64E-13 4.87E-13 7.26E-13 5.64E-13 7.81E-13 2.85E-13 2.04E-13 6.23E-13 3.43E-13 1.86E-13 4.10E-13 1.85E-13 7.65E-13 8.18E-13 7.46E-13 8.73E-13 6.34E-13 4.01E-13 5.80E-13 2.28E-12 1.34E-09 -2.1023E+00 -1.1544E+00 -1.1538E+00 -1.1530E+00 -9.6484E-01 -4.1581E-01 -3.8212E-01 -3.7607E-01 -3.0285E-01 -2.9598E-01 -2.8795E-01 4.3694E-02 5.9462E-02 7.4905E-02 1.0269E-01 1.1323E-01 1.4864E-01 1.5786E-01 1.6161E-01 1.9730E-01 3.0336E-01 3.2875E-01 3.3207E-01 3.7181E-01 4.6261E-01 5.1451E-01 5.3968E-01 5.4479E-01 5.5674E-01 5.8264E-01 prteigrs : nnsclo,ikpt= 30 168 max resid (incl. the buffer)= 1.33579E-09 Non-SCF case, kpt 169 ( 0.50000 0.28000 0.00000), residuals and eigenvalues= 5.12E-13 5.99E-13 7.48E-13 6.69E-13 8.44E-13 2.82E-13 4.60E-13 4.15E-13 4.30E-13 2.42E-13 4.83E-13 3.27E-13 2.39E-13 9.82E-13 5.65E-13 5.50E-13 9.72E-13 3.28E-13 7.42E-13 4.19E-13 6.92E-13 4.72E-13 3.22E-13 7.25E-13 2.79E-13 2.25E-13 9.06E-13 9.13E-13 7.22E-13 1.00E-10 -2.1023E+00 -1.1544E+00 -1.1538E+00 -1.1530E+00 -9.6481E-01 -4.1484E-01 -3.8266E-01 -3.7634E-01 -3.0277E-01 -2.9557E-01 -2.8820E-01 4.3465E-02 5.7675E-02 7.3120E-02 1.0281E-01 1.1262E-01 1.4946E-01 1.5661E-01 1.6122E-01 1.9897E-01 3.0526E-01 3.2873E-01 3.3252E-01 3.7256E-01 4.6490E-01 5.1569E-01 5.3819E-01 5.4793E-01 5.5863E-01 5.8277E-01 prteigrs : nnsclo,ikpt= 30 169 max resid (incl. the buffer)= 1.00414E-10 Non-SCF case, kpt 170 ( 0.50000 0.29000 0.00000), residuals and eigenvalues= 5.54E-13 9.08E-13 6.80E-13 9.64E-13 7.56E-13 2.51E-13 3.54E-13 6.79E-13 4.12E-13 6.91E-13 2.57E-13 5.28E-13 2.59E-13 2.67E-13 4.99E-13 5.59E-13 3.47E-13 3.00E-13 6.86E-13 2.18E-13 2.13E-13 3.25E-13 1.81E-13 2.03E-13 4.76E-13 9.86E-13 6.18E-13 2.94E-13 6.22E-13 6.25E-11 -2.1023E+00 -1.1544E+00 -1.1538E+00 -1.1530E+00 -9.6478E-01 -4.1385E-01 -3.8319E-01 -3.7664E-01 -3.0268E-01 -2.9516E-01 -2.8843E-01 4.3215E-02 5.5955E-02 7.1358E-02 1.0293E-01 1.1201E-01 1.5027E-01 1.5541E-01 1.6089E-01 2.0057E-01 3.0711E-01 3.2871E-01 3.3299E-01 3.7324E-01 4.6716E-01 5.1685E-01 5.3675E-01 5.5115E-01 5.6050E-01 5.8291E-01 prteigrs : nnsclo,ikpt= 30 170 max resid (incl. the buffer)= 6.24590E-11 Non-SCF case, kpt 171 ( 0.50000 0.30000 0.00000), residuals and eigenvalues= 6.04E-13 5.55E-13 3.67E-13 3.31E-13 7.90E-13 3.63E-13 7.28E-13 9.92E-13 2.62E-13 9.71E-13 6.37E-13 6.50E-13 6.05E-13 2.10E-13 7.10E-13 1.40E-13 1.63E-13 3.85E-13 3.20E-13 5.79E-13 1.86E-13 4.40E-13 4.62E-13 2.24E-13 3.31E-13 7.27E-13 9.15E-13 7.47E-13 1.49E-11 4.91E-10 -2.1023E+00 -1.1544E+00 -1.1539E+00 -1.1530E+00 -9.6476E-01 -4.1284E-01 -3.8371E-01 -3.7698E-01 -3.0260E-01 -2.9477E-01 -2.8865E-01 4.2943E-02 5.4304E-02 6.9634E-02 1.0305E-01 1.1142E-01 1.5106E-01 1.5423E-01 1.6061E-01 2.0208E-01 3.0891E-01 3.2869E-01 3.3348E-01 3.7387E-01 4.6940E-01 5.1801E-01 5.3535E-01 5.5445E-01 5.6236E-01 5.8304E-01 prteigrs : nnsclo,ikpt= 30 171 max resid (incl. the buffer)= 4.90561E-10 Non-SCF case, kpt 172 ( 0.50000 0.31000 0.00000), residuals and eigenvalues= 3.94E-13 8.10E-13 3.88E-13 9.16E-13 8.13E-13 2.66E-13 6.49E-13 4.92E-13 3.92E-13 2.62E-13 8.92E-13 3.74E-13 7.44E-13 3.33E-13 5.06E-13 2.21E-13 2.79E-13 5.92E-13 4.45E-13 7.68E-13 6.18E-13 3.36E-13 2.60E-13 4.69E-13 4.38E-13 3.55E-13 9.84E-13 8.13E-13 1.08E-11 7.26E-11 -2.1023E+00 -1.1544E+00 -1.1539E+00 -1.1530E+00 -9.6473E-01 -4.1181E-01 -3.8421E-01 -3.7735E-01 -3.0251E-01 -2.9438E-01 -2.8886E-01 4.2645E-02 5.2724E-02 6.7960E-02 1.0317E-01 1.1083E-01 1.5184E-01 1.5311E-01 1.6039E-01 2.0350E-01 3.1066E-01 3.2867E-01 3.3400E-01 3.7445E-01 4.7159E-01 5.1915E-01 5.3402E-01 5.5783E-01 5.6419E-01 5.8317E-01 prteigrs : nnsclo,ikpt= 30 172 max resid (incl. the buffer)= 7.26285E-11 Non-SCF case, kpt 173 ( 0.50000 0.32000 0.00000), residuals and eigenvalues= 4.25E-13 8.82E-13 3.10E-13 9.02E-13 9.11E-13 2.53E-13 3.04E-13 5.20E-13 7.62E-13 2.65E-13 8.62E-13 5.76E-13 9.20E-13 4.72E-13 6.20E-13 2.61E-13 7.87E-13 3.47E-13 4.52E-13 8.57E-13 4.81E-13 4.13E-13 8.40E-13 3.84E-13 5.09E-13 6.15E-13 9.61E-13 9.51E-13 5.15E-12 2.07E-10 -2.1023E+00 -1.1544E+00 -1.1540E+00 -1.1530E+00 -9.6470E-01 -4.1077E-01 -3.8469E-01 -3.7775E-01 -3.0243E-01 -2.9401E-01 -2.8905E-01 4.2320E-02 5.1216E-02 6.6349E-02 1.0330E-01 1.1027E-01 1.5202E-01 1.5260E-01 1.6022E-01 2.0484E-01 3.1235E-01 3.2865E-01 3.3453E-01 3.7498E-01 4.7372E-01 5.2027E-01 5.3274E-01 5.6127E-01 5.6599E-01 5.8330E-01 prteigrs : nnsclo,ikpt= 30 173 max resid (incl. the buffer)= 2.07143E-10 Non-SCF case, kpt 174 ( 0.50000 0.33000 0.00000), residuals and eigenvalues= 2.68E-13 6.85E-13 2.29E-13 3.23E-13 6.03E-13 7.62E-13 4.48E-13 3.24E-13 8.04E-13 5.90E-13 1.84E-13 2.70E-13 1.74E-13 1.84E-13 9.85E-13 5.30E-13 3.04E-13 5.55E-13 7.40E-13 2.84E-13 4.06E-13 4.35E-13 3.63E-13 6.74E-13 2.06E-13 6.63E-13 5.89E-13 9.17E-13 3.64E-12 2.58E-11 -2.1023E+00 -1.1544E+00 -1.1540E+00 -1.1530E+00 -9.6468E-01 -4.0971E-01 -3.8516E-01 -3.7819E-01 -3.0235E-01 -2.9366E-01 -2.8924E-01 4.1965E-02 4.9781E-02 6.4813E-02 1.0342E-01 1.0972E-01 1.5098E-01 1.5333E-01 1.6008E-01 2.0609E-01 3.1397E-01 3.2864E-01 3.3508E-01 3.7547E-01 4.7580E-01 5.2136E-01 5.3151E-01 5.6478E-01 5.6775E-01 5.8342E-01 prteigrs : nnsclo,ikpt= 30 174 max resid (incl. the buffer)= 2.57951E-11 Non-SCF case, kpt 175 ( 0.50000 0.34000 0.00000), residuals and eigenvalues= 2.69E-13 8.43E-13 5.25E-13 6.64E-13 9.52E-13 3.75E-13 8.47E-13 6.41E-13 2.62E-13 4.24E-13 8.77E-13 3.86E-13 5.18E-13 3.90E-13 5.67E-13 7.65E-13 4.71E-13 2.81E-13 3.43E-13 3.43E-13 2.95E-13 3.41E-13 6.77E-13 9.55E-13 8.30E-13 2.00E-13 7.14E-13 8.35E-13 6.04E-12 2.19E-11 -2.1023E+00 -1.1544E+00 -1.1540E+00 -1.1530E+00 -9.6466E-01 -4.0864E-01 -3.8560E-01 -3.7867E-01 -3.0228E-01 -2.9331E-01 -2.8940E-01 4.1580E-02 4.8422E-02 6.3366E-02 1.0354E-01 1.0920E-01 1.4999E-01 1.5404E-01 1.5998E-01 2.0726E-01 3.1553E-01 3.2863E-01 3.3563E-01 3.7591E-01 4.7780E-01 5.2243E-01 5.3035E-01 5.6835E-01 5.6946E-01 5.8355E-01 prteigrs : nnsclo,ikpt= 30 175 max resid (incl. the buffer)= 2.18896E-11 Non-SCF case, kpt 176 ( 0.50000 0.35000 0.00000), residuals and eigenvalues= 3.56E-13 7.56E-13 1.60E-13 8.12E-13 8.49E-13 6.59E-13 3.47E-13 2.64E-13 1.78E-13 4.04E-13 2.49E-13 4.15E-13 6.59E-13 5.18E-13 2.87E-13 5.18E-13 5.67E-13 4.38E-13 6.89E-13 9.83E-13 1.45E-13 3.63E-13 8.56E-13 9.03E-13 2.36E-13 3.03E-13 2.10E-13 7.08E-13 3.98E-13 2.29E-11 -2.1023E+00 -1.1544E+00 -1.1541E+00 -1.1530E+00 -9.6463E-01 -4.0757E-01 -3.8603E-01 -3.7918E-01 -3.0220E-01 -2.9299E-01 -2.8955E-01 4.1164E-02 4.7138E-02 6.2014E-02 1.0366E-01 1.0870E-01 1.4905E-01 1.5473E-01 1.5992E-01 2.0835E-01 3.1702E-01 3.2861E-01 3.3619E-01 3.7632E-01 4.7972E-01 5.2345E-01 5.2924E-01 5.7111E-01 5.7196E-01 5.8367E-01 prteigrs : nnsclo,ikpt= 30 176 max resid (incl. the buffer)= 2.29482E-11 Non-SCF case, kpt 177 ( 0.50000 0.36000 0.00000), residuals and eigenvalues= 9.41E-13 2.91E-13 7.44E-13 7.91E-13 4.66E-13 3.51E-13 2.66E-13 3.96E-13 3.15E-13 5.24E-13 7.22E-13 3.95E-13 8.99E-13 2.65E-13 4.12E-13 6.19E-13 2.45E-13 5.58E-13 2.27E-13 5.88E-13 4.16E-13 2.24E-13 2.64E-13 5.25E-13 4.39E-13 7.34E-13 5.69E-13 9.72E-13 7.16E-13 1.44E-12 -2.1023E+00 -1.1544E+00 -1.1541E+00 -1.1530E+00 -9.6461E-01 -4.0648E-01 -3.8644E-01 -3.7973E-01 -3.0213E-01 -2.9268E-01 -2.8969E-01 4.0719E-02 4.5932E-02 6.0766E-02 1.0378E-01 1.0822E-01 1.4816E-01 1.5538E-01 1.5987E-01 2.0935E-01 3.1843E-01 3.2860E-01 3.3675E-01 3.7669E-01 4.8155E-01 5.2444E-01 5.2820E-01 5.7270E-01 5.7560E-01 5.8378E-01 prteigrs : nnsclo,ikpt= 30 177 max resid (incl. the buffer)= 1.43671E-12 Non-SCF case, kpt 178 ( 0.50000 0.37000 0.00000), residuals and eigenvalues= 8.22E-13 9.17E-13 7.02E-13 8.38E-13 4.33E-13 3.04E-13 3.00E-13 3.70E-13 2.74E-13 4.31E-13 6.51E-13 2.86E-13 7.44E-13 2.08E-13 3.17E-13 5.36E-13 1.82E-13 4.81E-13 9.64E-13 6.14E-13 3.40E-13 1.96E-13 2.25E-13 4.13E-13 4.63E-13 3.16E-13 6.46E-13 6.37E-13 6.44E-13 7.37E-13 -2.1023E+00 -1.1544E+00 -1.1541E+00 -1.1530E+00 -9.6459E-01 -4.0540E-01 -3.8682E-01 -3.8031E-01 -3.0207E-01 -2.9239E-01 -2.8982E-01 4.0248E-02 4.4804E-02 5.9626E-02 1.0390E-01 1.0776E-01 1.4732E-01 1.5600E-01 1.5985E-01 2.1028E-01 3.1977E-01 3.2859E-01 3.3729E-01 3.7702E-01 4.8329E-01 5.2538E-01 5.2723E-01 5.7422E-01 5.7925E-01 5.8390E-01 Non-SCF case, kpt 179 ( 0.50000 0.38000 0.00000), residuals and eigenvalues= 6.47E-13 6.98E-13 5.27E-13 8.68E-13 4.47E-13 5.32E-13 2.69E-13 3.01E-13 3.55E-13 9.70E-13 5.95E-13 3.21E-13 2.59E-13 2.06E-13 6.54E-13 2.54E-13 1.92E-13 5.31E-13 5.54E-13 7.15E-13 4.49E-13 5.10E-13 4.16E-13 1.84E-13 3.37E-13 9.31E-13 6.68E-13 5.34E-13 9.25E-13 7.75E-12 -2.1023E+00 -1.1544E+00 -1.1542E+00 -1.1530E+00 -9.6457E-01 -4.0430E-01 -3.8718E-01 -3.8093E-01 -3.0200E-01 -2.9211E-01 -2.8993E-01 3.9754E-02 4.3755E-02 5.8598E-02 1.0401E-01 1.0734E-01 1.4654E-01 1.5658E-01 1.5985E-01 2.1112E-01 3.2102E-01 3.2858E-01 3.3783E-01 3.7732E-01 4.8492E-01 5.2628E-01 5.2632E-01 5.7567E-01 5.8290E-01 5.8401E-01 prteigrs : nnsclo,ikpt= 30 179 max resid (incl. the buffer)= 7.75313E-12 Non-SCF case, kpt 180 ( 0.50000 0.39000 0.00000), residuals and eigenvalues= 7.95E-13 6.31E-13 4.72E-13 7.91E-13 4.51E-13 4.65E-13 2.57E-13 9.73E-13 2.99E-13 8.64E-13 5.88E-13 9.49E-13 1.76E-13 2.72E-13 6.29E-13 1.65E-13 1.84E-13 5.97E-13 4.65E-13 6.24E-13 3.48E-13 5.73E-13 5.35E-13 7.09E-13 4.11E-13 4.41E-13 5.67E-13 7.70E-13 7.68E-12 1.59E-12 -2.1023E+00 -1.1544E+00 -1.1542E+00 -1.1530E+00 -9.6455E-01 -4.0321E-01 -3.8751E-01 -3.8159E-01 -3.0195E-01 -2.9186E-01 -2.9003E-01 3.9246E-02 4.2787E-02 5.7681E-02 1.0412E-01 1.0694E-01 1.4581E-01 1.5712E-01 1.5986E-01 2.1189E-01 3.2218E-01 3.2857E-01 3.3834E-01 3.7759E-01 4.8644E-01 5.2548E-01 5.2712E-01 5.7703E-01 5.8411E-01 5.8653E-01 prteigrs : nnsclo,ikpt= 30 180 max resid (incl. the buffer)= 7.68033E-12 Non-SCF case, kpt 181 ( 0.50000 0.40000 0.00000), residuals and eigenvalues= 9.64E-13 5.31E-13 4.07E-13 6.54E-13 4.45E-13 3.68E-13 2.37E-13 7.83E-13 2.36E-13 1.64E-13 7.21E-13 6.89E-13 8.56E-13 3.81E-13 6.56E-13 8.66E-13 1.67E-13 5.79E-13 7.02E-13 4.80E-13 3.57E-13 6.40E-13 6.89E-13 8.23E-13 5.20E-13 3.89E-13 7.42E-13 3.83E-13 1.15E-12 5.90E-13 -2.1023E+00 -1.1544E+00 -1.1542E+00 -1.1530E+00 -9.6454E-01 -4.0212E-01 -3.8782E-01 -3.8228E-01 -3.0189E-01 -2.9162E-01 -2.9011E-01 3.8731E-02 4.1900E-02 5.6873E-02 1.0422E-01 1.0657E-01 1.4514E-01 1.5763E-01 1.5988E-01 2.1259E-01 3.2325E-01 3.2856E-01 3.3884E-01 3.7783E-01 4.8785E-01 5.2471E-01 5.2790E-01 5.7829E-01 5.8420E-01 5.9010E-01 prteigrs : nnsclo,ikpt= 30 181 max resid (incl. the buffer)= 1.15165E-12 Non-SCF case, kpt 182 ( 0.50000 0.41000 0.00000), residuals and eigenvalues= 2.89E-13 3.90E-13 6.67E-13 5.60E-13 8.34E-13 2.22E-13 2.30E-13 5.61E-13 2.08E-13 9.02E-13 2.08E-13 4.16E-13 8.07E-13 6.68E-13 3.79E-13 4.35E-13 2.12E-13 9.26E-13 4.93E-13 9.04E-13 5.05E-13 3.54E-13 3.47E-13 5.23E-13 3.78E-13 4.90E-13 9.07E-13 9.42E-13 1.49E-11 1.96E-11 -2.1023E+00 -1.1544E+00 -1.1542E+00 -1.1530E+00 -9.6452E-01 -4.0103E-01 -3.8810E-01 -3.8300E-01 -3.0184E-01 -2.9141E-01 -2.9019E-01 3.8221E-02 4.1095E-02 5.6170E-02 1.0431E-01 1.0623E-01 1.4453E-01 1.5809E-01 1.5991E-01 2.1321E-01 3.2423E-01 3.2855E-01 3.3930E-01 3.7804E-01 4.8915E-01 5.2401E-01 5.2862E-01 5.7946E-01 5.8429E-01 5.9358E-01 prteigrs : nnsclo,ikpt= 30 182 max resid (incl. the buffer)= 1.96235E-11 Non-SCF case, kpt 183 ( 0.50000 0.42000 0.00000), residuals and eigenvalues= 1.68E-13 5.06E-13 2.33E-13 5.88E-13 4.96E-13 2.47E-13 7.43E-13 7.38E-13 4.29E-13 3.25E-13 6.68E-13 7.92E-13 1.89E-13 7.51E-13 8.31E-13 1.85E-13 2.91E-13 6.69E-13 7.83E-13 4.91E-13 6.13E-13 4.11E-13 4.06E-13 4.68E-13 9.89E-13 4.68E-13 6.76E-13 9.82E-13 1.14E-12 1.59E-11 -2.1023E+00 -1.1543E+00 -1.1543E+00 -1.1530E+00 -9.6451E-01 -3.9995E-01 -3.8835E-01 -3.8375E-01 -3.0180E-01 -2.9121E-01 -2.9025E-01 3.7726E-02 4.0372E-02 5.5565E-02 1.0440E-01 1.0593E-01 1.4398E-01 1.5851E-01 1.5994E-01 2.1376E-01 3.2512E-01 3.2855E-01 3.3973E-01 3.7823E-01 4.9031E-01 5.2338E-01 5.2928E-01 5.8052E-01 5.8437E-01 5.9693E-01 prteigrs : nnsclo,ikpt= 30 183 max resid (incl. the buffer)= 1.58811E-11 Non-SCF case, kpt 184 ( 0.50000 0.43000 0.00000), residuals and eigenvalues= 1.77E-13 6.68E-13 2.71E-13 6.32E-13 5.86E-13 2.64E-13 8.32E-13 7.54E-13 6.46E-13 5.22E-13 8.61E-13 2.16E-13 2.42E-13 2.68E-13 3.26E-13 2.32E-13 4.58E-13 5.70E-13 8.65E-13 9.52E-13 5.25E-13 6.19E-13 8.36E-13 6.08E-13 2.26E-13 4.88E-13 7.99E-13 4.48E-13 5.90E-13 7.99E-12 -2.1023E+00 -1.1543E+00 -1.1543E+00 -1.1530E+00 -9.6449E-01 -3.9888E-01 -3.8858E-01 -3.8452E-01 -3.0176E-01 -2.9104E-01 -2.9031E-01 3.7258E-02 3.9733E-02 5.5052E-02 1.0448E-01 1.0566E-01 1.4349E-01 1.5888E-01 1.5998E-01 2.1425E-01 3.2591E-01 3.2854E-01 3.4012E-01 3.7840E-01 4.9135E-01 5.2282E-01 5.2986E-01 5.8148E-01 5.8444E-01 6.0011E-01 prteigrs : nnsclo,ikpt= 30 184 max resid (incl. the buffer)= 7.99467E-12 Non-SCF case, kpt 185 ( 0.50000 0.44000 0.00000), residuals and eigenvalues= 8.72E-13 5.00E-13 6.33E-13 5.89E-13 3.56E-13 7.96E-13 2.98E-13 4.31E-13 3.02E-13 2.18E-13 3.56E-13 8.80E-13 3.07E-13 9.70E-13 3.27E-13 7.50E-13 3.21E-13 4.23E-13 1.10E-13 5.84E-13 2.24E-13 3.17E-13 5.63E-13 4.69E-13 6.53E-13 7.87E-13 7.27E-13 6.60E-13 1.23E-12 7.13E-12 -2.1023E+00 -1.1543E+00 -1.1543E+00 -1.1530E+00 -9.6448E-01 -3.9783E-01 -3.8877E-01 -3.8532E-01 -3.0172E-01 -2.9089E-01 -2.9035E-01 3.6826E-02 3.9177E-02 5.4624E-02 1.0455E-01 1.0542E-01 1.4307E-01 1.5921E-01 1.6001E-01 2.1466E-01 3.2659E-01 3.2853E-01 3.4047E-01 3.7853E-01 4.9226E-01 5.2233E-01 5.3038E-01 5.8231E-01 5.8451E-01 6.0305E-01 prteigrs : nnsclo,ikpt= 30 185 max resid (incl. the buffer)= 7.12644E-12 Non-SCF case, kpt 186 ( 0.50000 0.45000 0.00000), residuals and eigenvalues= 8.22E-13 4.15E-13 6.20E-13 7.59E-13 3.18E-13 7.23E-13 2.66E-13 7.04E-13 4.26E-13 2.41E-13 3.65E-13 4.22E-13 2.37E-13 5.57E-13 3.99E-13 5.90E-13 1.78E-13 3.36E-13 9.70E-13 5.60E-13 2.20E-13 2.57E-13 4.66E-13 5.36E-13 7.35E-13 9.12E-13 5.76E-13 4.57E-13 1.20E-12 1.24E-11 -2.1023E+00 -1.1543E+00 -1.1543E+00 -1.1530E+00 -9.6447E-01 -3.9680E-01 -3.8894E-01 -3.8613E-01 -3.0169E-01 -2.9076E-01 -2.9039E-01 3.6444E-02 3.8707E-02 5.4274E-02 1.0461E-01 1.0522E-01 1.4270E-01 1.5949E-01 1.6004E-01 2.1501E-01 3.2718E-01 3.2853E-01 3.4077E-01 3.7865E-01 4.9303E-01 5.2192E-01 5.3082E-01 5.8303E-01 5.8456E-01 6.0569E-01 prteigrs : nnsclo,ikpt= 30 186 max resid (incl. the buffer)= 1.24036E-11 Non-SCF case, kpt 187 ( 0.50000 0.46000 0.00000), residuals and eigenvalues= 7.16E-13 3.49E-13 5.69E-13 9.91E-13 2.94E-13 6.36E-13 8.51E-13 9.96E-13 4.42E-13 2.35E-13 3.17E-13 3.97E-13 2.21E-13 7.65E-13 5.02E-13 5.32E-13 5.97E-13 2.70E-13 7.48E-13 8.40E-13 2.41E-13 2.05E-13 3.95E-13 6.84E-13 7.12E-13 7.16E-13 5.54E-13 2.82E-13 1.04E-12 1.46E-11 -2.1023E+00 -1.1543E+00 -1.1543E+00 -1.1530E+00 -9.6446E-01 -3.9580E-01 -3.8908E-01 -3.8695E-01 -3.0166E-01 -2.9066E-01 -2.9042E-01 3.6117E-02 3.8321E-02 5.3996E-02 1.0466E-01 1.0505E-01 1.4241E-01 1.5971E-01 1.6007E-01 2.1529E-01 3.2766E-01 3.2853E-01 3.4102E-01 3.7874E-01 4.9366E-01 5.2159E-01 5.3118E-01 5.8362E-01 5.8461E-01 6.0797E-01 prteigrs : nnsclo,ikpt= 30 187 max resid (incl. the buffer)= 1.45802E-11 Non-SCF case, kpt 188 ( 0.50000 0.47000 0.00000), residuals and eigenvalues= 6.11E-13 8.80E-13 5.23E-13 3.05E-13 9.79E-13 5.78E-13 5.59E-13 2.14E-13 4.15E-13 2.30E-13 2.40E-13 4.77E-13 2.18E-13 9.75E-13 5.30E-13 4.95E-13 3.25E-13 2.72E-13 5.86E-13 6.08E-13 2.37E-13 2.36E-13 3.42E-13 7.56E-13 6.48E-13 6.87E-13 7.49E-13 7.16E-13 5.14E-12 1.05E-10 -2.1023E+00 -1.1543E+00 -1.1543E+00 -1.1530E+00 -9.6446E-01 -3.9486E-01 -3.8918E-01 -3.8775E-01 -3.0165E-01 -2.9058E-01 -2.9044E-01 3.5856E-02 3.8021E-02 5.3786E-02 1.0470E-01 1.0492E-01 1.4217E-01 1.5989E-01 1.6009E-01 2.1551E-01 3.2804E-01 3.2852E-01 3.4122E-01 3.7882E-01 4.9416E-01 5.2132E-01 5.3147E-01 5.8409E-01 5.8464E-01 6.0982E-01 prteigrs : nnsclo,ikpt= 30 188 max resid (incl. the buffer)= 1.05175E-10 Non-SCF case, kpt 189 ( 0.50000 0.48000 0.00000), residuals and eigenvalues= 4.14E-13 4.63E-13 8.50E-13 8.14E-13 6.29E-13 2.23E-13 2.68E-13 6.51E-13 8.06E-13 6.84E-13 9.60E-13 8.86E-13 3.75E-13 3.15E-13 6.51E-13 2.65E-13 4.95E-13 2.43E-13 2.79E-13 3.46E-13 4.68E-13 4.81E-13 2.03E-13 3.76E-13 3.98E-13 5.91E-13 5.20E-13 8.98E-13 5.48E-12 5.66E-10 -2.1023E+00 -1.1543E+00 -1.1543E+00 -1.1530E+00 -9.6445E-01 -3.9402E-01 -3.8926E-01 -3.8850E-01 -3.0163E-01 -2.9052E-01 -2.9046E-01 3.5665E-02 3.7806E-02 5.3639E-02 1.0473E-01 1.0483E-01 1.4201E-01 1.6002E-01 1.6011E-01 2.1567E-01 3.2831E-01 3.2852E-01 3.4137E-01 3.7887E-01 4.9451E-01 5.2114E-01 5.3168E-01 5.8442E-01 5.8467E-01 6.1119E-01 prteigrs : nnsclo,ikpt= 30 189 max resid (incl. the buffer)= 5.66228E-10 Non-SCF case, kpt 190 ( 0.50000 0.49000 0.00000), residuals and eigenvalues= 5.42E-13 6.11E-13 9.60E-13 1.43E-13 4.91E-13 9.54E-13 3.49E-13 8.18E-13 9.40E-13 7.19E-13 9.68E-13 8.39E-13 3.25E-13 3.06E-13 2.10E-13 2.40E-13 3.96E-13 1.93E-13 2.17E-13 5.89E-13 4.92E-13 3.02E-13 1.78E-13 3.44E-13 9.91E-13 2.67E-13 7.48E-13 9.78E-13 1.28E-12 3.89E-10 -2.1023E+00 -1.1543E+00 -1.1543E+00 -1.1530E+00 -9.6445E-01 -3.9337E-01 -3.8931E-01 -3.8908E-01 -3.0162E-01 -2.9048E-01 -2.9047E-01 3.5548E-02 3.7677E-02 5.3551E-02 1.0475E-01 1.0477E-01 1.4191E-01 1.6010E-01 1.6012E-01 2.1576E-01 3.2847E-01 3.2852E-01 3.4145E-01 3.7890E-01 4.9473E-01 5.2102E-01 5.3180E-01 5.8462E-01 5.8469E-01 6.1203E-01 prteigrs : nnsclo,ikpt= 30 190 max resid (incl. the buffer)= 3.88935E-10 Non-SCF case, kpt 191 ( 0.50000 0.50000 0.00000), residuals and eigenvalues= 9.19E-13 2.14E-13 6.42E-13 8.35E-13 2.79E-13 6.34E-13 6.67E-13 6.76E-13 1.83E-13 4.70E-13 1.50E-13 2.04E-13 3.18E-13 4.92E-13 5.72E-13 4.85E-13 2.28E-13 3.82E-13 1.50E-13 9.87E-13 7.89E-13 3.76E-13 9.59E-13 8.27E-13 6.22E-13 9.45E-13 1.59E-13 5.23E-13 2.49E-12 6.10E-10 -2.1023E+00 -1.1543E+00 -1.1543E+00 -1.1530E+00 -9.6445E-01 -3.9311E-01 -3.8932E-01 -3.8932E-01 -3.0162E-01 -2.9047E-01 -2.9047E-01 3.5509E-02 3.7635E-02 5.3523E-02 1.0476E-01 1.0476E-01 1.4187E-01 1.6013E-01 1.6013E-01 2.1579E-01 3.2852E-01 3.2852E-01 3.4148E-01 3.7891E-01 4.9480E-01 5.2099E-01 5.3184E-01 5.8469E-01 5.8469E-01 6.1231E-01 prteigrs : nnsclo,ikpt= 30 191 max resid (incl. the buffer)= 6.10137E-10 Non-SCF case, kpt 192 ( 0.49286 0.49286 0.00000), residuals and eigenvalues= 6.13E-13 8.86E-13 4.38E-13 2.76E-13 3.51E-13 4.96E-13 6.20E-13 3.09E-13 6.41E-13 4.88E-13 9.67E-13 2.20E-13 7.54E-13 3.43E-13 7.57E-13 7.24E-13 3.17E-13 4.81E-13 2.28E-13 9.94E-13 2.95E-13 1.17E-13 3.31E-13 3.27E-13 2.33E-13 4.23E-13 5.91E-13 9.78E-13 4.88E-13 4.85E-10 -2.1023E+00 -1.1543E+00 -1.1543E+00 -1.1530E+00 -9.6445E-01 -3.9338E-01 -3.8932E-01 -3.8907E-01 -3.0162E-01 -2.9048E-01 -2.9047E-01 3.5549E-02 3.7679E-02 5.3552E-02 1.0475E-01 1.0478E-01 1.4191E-01 1.6009E-01 1.6013E-01 2.1576E-01 3.2849E-01 3.2850E-01 3.4145E-01 3.7890E-01 4.9473E-01 5.2102E-01 5.3180E-01 5.8464E-01 5.8466E-01 6.1202E-01 prteigrs : nnsclo,ikpt= 30 192 max resid (incl. the buffer)= 4.84926E-10 Non-SCF case, kpt 193 ( 0.48571 0.48571 0.00000), residuals and eigenvalues= 5.53E-13 8.78E-13 5.03E-13 7.31E-13 5.90E-13 6.18E-13 2.34E-13 7.49E-13 6.10E-13 6.07E-13 8.73E-13 4.34E-13 3.77E-13 3.86E-13 7.26E-13 5.35E-13 3.12E-13 7.11E-13 2.89E-13 3.87E-13 4.16E-13 2.25E-13 3.77E-13 3.97E-13 5.92E-13 7.28E-13 2.45E-13 8.47E-13 1.94E-13 1.48E-10 -2.1023E+00 -1.1543E+00 -1.1543E+00 -1.1530E+00 -9.6445E-01 -3.9402E-01 -3.8930E-01 -3.8845E-01 -3.0163E-01 -2.9050E-01 -2.9048E-01 3.5667E-02 3.7812E-02 5.3640E-02 1.0472E-01 1.0484E-01 1.4201E-01 1.5999E-01 1.6014E-01 2.1566E-01 3.2839E-01 3.2843E-01 3.4136E-01 3.7887E-01 4.9451E-01 5.2114E-01 5.3168E-01 5.8451E-01 5.8458E-01 6.1117E-01 prteigrs : nnsclo,ikpt= 30 193 max resid (incl. the buffer)= 1.47941E-10 Non-SCF case, kpt 194 ( 0.47857 0.47857 0.00000), residuals and eigenvalues= 2.58E-13 6.94E-13 3.98E-13 4.15E-13 5.74E-13 2.86E-13 2.46E-13 3.71E-13 9.77E-13 8.14E-13 4.99E-13 3.34E-13 4.88E-13 9.00E-13 2.87E-13 2.08E-13 6.39E-13 3.75E-13 2.07E-13 5.11E-13 4.34E-13 1.61E-13 4.16E-13 5.13E-13 1.49E-13 8.14E-13 7.48E-13 7.79E-13 3.97E-12 2.71E-09 -2.1023E+00 -1.1543E+00 -1.1543E+00 -1.1530E+00 -9.6446E-01 -3.9486E-01 -3.8928E-01 -3.8766E-01 -3.0165E-01 -2.9054E-01 -2.9049E-01 3.5858E-02 3.8039E-02 5.3787E-02 1.0467E-01 1.0496E-01 1.4218E-01 1.5983E-01 1.6015E-01 2.1550E-01 3.2824E-01 3.2831E-01 3.4122E-01 3.7882E-01 4.9415E-01 5.2132E-01 5.3147E-01 5.8428E-01 5.8444E-01 6.0980E-01 prteigrs : nnsclo,ikpt= 30 194 max resid (incl. the buffer)= 2.71167E-09 Non-SCF case, kpt 195 ( 0.47143 0.47143 0.00000), residuals and eigenvalues= 2.99E-13 6.35E-13 3.65E-13 4.64E-13 5.36E-13 2.26E-13 9.05E-13 3.94E-13 8.58E-13 8.13E-13 5.58E-13 3.02E-13 3.28E-13 8.48E-13 3.27E-13 6.11E-13 5.89E-13 3.46E-13 1.87E-13 5.71E-13 2.69E-13 8.41E-13 2.37E-13 4.02E-13 3.43E-13 8.00E-13 3.39E-13 7.68E-13 5.75E-12 3.58E-09 -2.1023E+00 -1.1543E+00 -1.1543E+00 -1.1530E+00 -9.6447E-01 -3.9578E-01 -3.8924E-01 -3.8681E-01 -3.0167E-01 -2.9059E-01 -2.9050E-01 3.6116E-02 3.8366E-02 5.3992E-02 1.0461E-01 1.0511E-01 1.4241E-01 1.5960E-01 1.6018E-01 2.1529E-01 3.2801E-01 3.2815E-01 3.4101E-01 3.7874E-01 4.9364E-01 5.2155E-01 5.3121E-01 5.8396E-01 5.8425E-01 6.0796E-01 prteigrs : nnsclo,ikpt= 30 195 max resid (incl. the buffer)= 3.57928E-09 Non-SCF case, kpt 196 ( 0.46429 0.46429 0.00000), residuals and eigenvalues= 3.73E-13 6.23E-13 3.56E-13 5.26E-13 4.96E-13 1.94E-13 8.39E-13 4.06E-13 7.19E-13 7.46E-13 7.03E-13 2.88E-13 2.46E-13 7.31E-13 3.80E-13 7.91E-13 6.13E-13 2.95E-13 2.74E-13 6.78E-13 5.63E-13 6.76E-13 2.58E-13 5.16E-13 6.52E-13 5.43E-13 7.46E-13 5.07E-13 8.56E-13 2.93E-10 -2.1023E+00 -1.1543E+00 -1.1543E+00 -1.1530E+00 -9.6447E-01 -3.9675E-01 -3.8920E-01 -3.8593E-01 -3.0169E-01 -2.9065E-01 -2.9051E-01 3.6431E-02 3.8802E-02 5.4255E-02 1.0453E-01 1.0532E-01 1.4272E-01 1.5932E-01 1.6021E-01 2.1500E-01 3.2773E-01 3.2795E-01 3.4074E-01 3.7865E-01 4.9299E-01 5.2182E-01 5.3089E-01 5.8355E-01 5.8400E-01 6.0571E-01 prteigrs : nnsclo,ikpt= 30 196 max resid (incl. the buffer)= 2.93327E-10 Non-SCF case, kpt 197 ( 0.45714 0.45714 0.00000), residuals and eigenvalues= 3.88E-13 5.70E-13 9.32E-13 5.84E-13 4.37E-13 8.37E-13 8.63E-13 3.01E-13 5.92E-13 6.83E-13 7.65E-13 3.01E-13 2.53E-13 7.71E-13 4.20E-13 4.40E-13 7.35E-13 2.52E-13 3.89E-13 6.57E-13 1.99E-13 3.48E-13 3.32E-13 7.62E-13 7.43E-13 6.13E-13 2.36E-13 8.00E-13 1.23E-12 1.28E-10 -2.1023E+00 -1.1543E+00 -1.1543E+00 -1.1530E+00 -9.6448E-01 -3.9774E-01 -3.8914E-01 -3.8505E-01 -3.0172E-01 -2.9073E-01 -2.9053E-01 3.6794E-02 3.9352E-02 5.4575E-02 1.0443E-01 1.0556E-01 1.4308E-01 1.5897E-01 1.6024E-01 2.1466E-01 3.2738E-01 3.2770E-01 3.4042E-01 3.7853E-01 4.9221E-01 5.2209E-01 5.3055E-01 5.8306E-01 5.8370E-01 6.0313E-01 prteigrs : nnsclo,ikpt= 30 197 max resid (incl. the buffer)= 1.27618E-10 Non-SCF case, kpt 198 ( 0.45000 0.45000 0.00000), residuals and eigenvalues= 4.27E-13 5.74E-13 7.82E-13 5.99E-13 4.30E-13 6.97E-13 9.02E-13 8.62E-13 6.14E-13 6.70E-13 7.48E-13 2.94E-13 3.10E-13 8.24E-13 4.21E-13 6.63E-13 8.04E-13 2.18E-13 4.71E-13 5.91E-13 2.85E-13 4.10E-13 4.28E-13 8.79E-13 9.35E-13 4.60E-13 8.03E-13 9.86E-13 1.71E-12 1.94E-10 -2.1023E+00 -1.1543E+00 -1.1543E+00 -1.1530E+00 -9.6449E-01 -3.9873E-01 -3.8908E-01 -3.8418E-01 -3.0176E-01 -2.9082E-01 -2.9054E-01 3.7201E-02 4.0023E-02 5.4953E-02 1.0432E-01 1.0585E-01 1.4351E-01 1.5858E-01 1.6029E-01 2.1426E-01 3.2698E-01 3.2740E-01 3.4004E-01 3.7840E-01 4.9128E-01 5.2232E-01 5.3023E-01 5.8249E-01 5.8334E-01 6.0027E-01 prteigrs : nnsclo,ikpt= 30 198 max resid (incl. the buffer)= 1.94495E-10 Non-SCF case, kpt 199 ( 0.44286 0.44286 0.00000), residuals and eigenvalues= 7.32E-13 8.87E-13 9.97E-13 6.25E-13 4.59E-13 7.08E-13 2.18E-13 7.13E-13 7.08E-13 4.63E-13 6.83E-13 6.50E-13 7.89E-13 2.69E-13 2.94E-13 2.49E-13 4.19E-13 7.92E-13 8.92E-13 9.30E-13 7.25E-13 1.55E-13 6.29E-13 8.09E-13 8.43E-13 5.97E-13 6.43E-13 8.40E-13 8.83E-13 4.89E-13 -2.1023E+00 -1.1543E+00 -1.1543E+00 -1.1530E+00 -9.6451E-01 -3.9973E-01 -3.8900E-01 -3.8334E-01 -3.0180E-01 -2.9093E-01 -2.9056E-01 3.7646E-02 4.0817E-02 5.5386E-02 1.0420E-01 1.0619E-01 1.4400E-01 1.5814E-01 1.6034E-01 2.1381E-01 3.2651E-01 3.2706E-01 3.3960E-01 3.7824E-01 4.9022E-01 5.2245E-01 5.2999E-01 5.8184E-01 5.8294E-01 5.9717E-01 Non-SCF case, kpt 200 ( 0.43571 0.43571 0.00000), residuals and eigenvalues= 9.51E-13 9.28E-13 9.38E-13 6.94E-13 4.76E-13 7.69E-13 2.23E-13 9.06E-13 8.07E-13 4.61E-13 6.39E-13 6.52E-13 8.09E-13 2.27E-13 2.71E-13 2.12E-13 4.97E-13 8.76E-13 1.99E-13 9.99E-13 7.33E-13 2.42E-13 5.32E-13 5.75E-13 1.74E-13 9.76E-13 9.37E-13 6.10E-13 4.99E-13 7.59E-13 -2.1023E+00 -1.1543E+00 -1.1543E+00 -1.1530E+00 -9.6452E-01 -4.0072E-01 -3.8892E-01 -3.8251E-01 -3.0185E-01 -2.9105E-01 -2.9058E-01 3.8128E-02 4.1733E-02 5.5875E-02 1.0407E-01 1.0657E-01 1.4454E-01 1.5765E-01 1.6040E-01 2.1330E-01 3.2598E-01 3.2667E-01 3.3910E-01 3.7806E-01 4.8903E-01 5.2241E-01 5.2987E-01 5.8112E-01 5.8248E-01 5.9389E-01 Non-SCF case, kpt 201 ( 0.42857 0.42857 0.00000), residuals and eigenvalues= 2.26E-13 2.90E-13 9.31E-13 7.67E-13 5.11E-13 7.84E-13 9.54E-13 1.98E-13 9.05E-13 4.70E-13 6.02E-13 7.87E-13 7.82E-13 3.55E-13 2.46E-13 2.14E-13 6.96E-13 9.33E-13 2.89E-13 5.26E-13 6.96E-13 3.47E-13 6.27E-13 2.85E-13 2.00E-13 5.24E-13 7.03E-13 7.39E-13 8.73E-13 7.61E-13 -2.1023E+00 -1.1543E+00 -1.1543E+00 -1.1530E+00 -9.6454E-01 -4.0171E-01 -3.8882E-01 -3.8172E-01 -3.0190E-01 -2.9119E-01 -2.9060E-01 3.8648E-02 4.2767E-02 5.6418E-02 1.0392E-01 1.0699E-01 1.4514E-01 1.5713E-01 1.6047E-01 2.1273E-01 3.2540E-01 3.2623E-01 3.3855E-01 3.7786E-01 4.8771E-01 5.2214E-01 5.2995E-01 5.8033E-01 5.8197E-01 5.9044E-01 Non-SCF case, kpt 202 ( 0.42143 0.42143 0.00000), residuals and eigenvalues= 2.78E-13 3.52E-13 2.61E-13 8.31E-13 5.54E-13 7.36E-13 7.83E-13 3.55E-13 9.88E-13 4.83E-13 6.29E-13 1.51E-13 6.52E-13 5.62E-13 2.73E-13 2.34E-13 8.99E-13 1.93E-13 3.97E-13 5.18E-13 7.27E-13 4.67E-13 6.95E-13 5.63E-13 2.08E-13 6.66E-13 2.93E-13 7.47E-13 7.47E-13 6.19E-13 -2.1023E+00 -1.1543E+00 -1.1543E+00 -1.1530E+00 -9.6456E-01 -4.0269E-01 -3.8872E-01 -3.8095E-01 -3.0196E-01 -2.9133E-01 -2.9062E-01 3.9205E-02 4.3918E-02 5.7014E-02 1.0377E-01 1.0746E-01 1.4580E-01 1.5658E-01 1.6054E-01 2.1212E-01 3.2475E-01 3.2575E-01 3.3794E-01 3.7764E-01 4.8626E-01 5.2162E-01 5.3022E-01 5.7947E-01 5.8141E-01 5.8687E-01 Non-SCF case, kpt 203 ( 0.41429 0.41429 0.00000), residuals and eigenvalues= 3.38E-13 4.34E-13 3.45E-13 8.99E-13 6.05E-13 6.68E-13 5.62E-13 6.02E-13 2.79E-13 4.77E-13 7.03E-13 1.98E-13 3.86E-13 7.36E-13 3.45E-13 2.68E-13 2.26E-13 2.25E-13 5.04E-13 4.68E-13 7.95E-13 5.92E-13 2.66E-13 9.84E-13 1.87E-13 9.69E-13 6.37E-13 8.41E-13 3.31E-12 7.47E-13 -2.1023E+00 -1.1543E+00 -1.1543E+00 -1.1530E+00 -9.6458E-01 -4.0365E-01 -3.8861E-01 -3.8022E-01 -3.0202E-01 -2.9149E-01 -2.9064E-01 3.9801E-02 4.5182E-02 5.7663E-02 1.0362E-01 1.0797E-01 1.4650E-01 1.5601E-01 1.6063E-01 2.1145E-01 3.2405E-01 3.2523E-01 3.3728E-01 3.7739E-01 4.8470E-01 5.2086E-01 5.3067E-01 5.7856E-01 5.8081E-01 5.8319E-01 prteigrs : nnsclo,ikpt= 30 203 max resid (incl. the buffer)= 3.31223E-12 Non-SCF case, kpt 204 ( 0.40714 0.40714 0.00000), residuals and eigenvalues= 2.85E-13 9.08E-13 4.03E-13 3.13E-13 4.39E-13 3.94E-13 7.81E-13 5.88E-13 9.21E-13 4.36E-13 2.25E-13 1.60E-13 1.32E-13 4.11E-13 4.26E-13 2.58E-13 5.42E-13 3.34E-13 2.87E-13 2.27E-13 9.44E-13 4.36E-13 9.28E-13 4.34E-13 3.61E-13 9.69E-13 2.51E-13 8.25E-13 8.53E-13 2.21E-12 -2.1023E+00 -1.1542E+00 -1.1542E+00 -1.1530E+00 -9.6460E-01 -4.0460E-01 -3.8848E-01 -3.7953E-01 -3.0209E-01 -2.9167E-01 -2.9067E-01 4.0438E-02 4.6555E-02 5.8362E-02 1.0346E-01 1.0852E-01 1.4725E-01 1.5542E-01 1.6073E-01 2.1074E-01 3.2330E-01 3.2466E-01 3.3656E-01 3.7712E-01 4.8301E-01 5.1991E-01 5.3124E-01 5.7759E-01 5.7942E-01 5.8015E-01 prteigrs : nnsclo,ikpt= 30 204 max resid (incl. the buffer)= 2.20776E-12 Non-SCF case, kpt 205 ( 0.40000 0.40000 0.00000), residuals and eigenvalues= 2.92E-13 7.56E-13 4.66E-13 7.51E-13 4.96E-13 4.73E-13 7.91E-13 6.49E-13 3.84E-13 6.89E-13 3.43E-13 2.73E-13 8.27E-13 3.57E-13 3.10E-13 4.54E-13 1.99E-13 2.29E-13 2.07E-13 6.05E-13 2.90E-13 2.75E-13 8.44E-13 4.07E-13 9.75E-13 2.16E-13 4.67E-13 9.14E-13 3.93E-12 9.32E-12 -2.1023E+00 -1.1542E+00 -1.1542E+00 -1.1530E+00 -9.6462E-01 -4.0554E-01 -3.8835E-01 -3.7887E-01 -3.0216E-01 -2.9185E-01 -2.9069E-01 4.1114E-02 4.8033E-02 5.9111E-02 1.0330E-01 1.0912E-01 1.4805E-01 1.5482E-01 1.6084E-01 2.0999E-01 3.2249E-01 3.2405E-01 3.3579E-01 3.7684E-01 4.8121E-01 5.1879E-01 5.3189E-01 5.7557E-01 5.7656E-01 5.7946E-01 prteigrs : nnsclo,ikpt= 30 205 max resid (incl. the buffer)= 9.31957E-12 Non-SCF case, kpt 206 ( 0.39286 0.39286 0.00000), residuals and eigenvalues= 3.09E-13 1.97E-13 3.07E-13 2.32E-13 2.93E-13 7.79E-13 1.05E-13 2.08E-13 4.17E-13 6.01E-13 2.67E-13 9.15E-13 2.45E-13 4.03E-13 7.48E-13 2.37E-13 4.17E-13 2.46E-13 2.95E-13 4.36E-13 4.69E-13 3.13E-13 2.32E-13 2.94E-13 3.33E-13 6.10E-13 8.28E-13 6.29E-13 1.09E-11 1.83E-11 -2.1023E+00 -1.1542E+00 -1.1542E+00 -1.1530E+00 -9.6465E-01 -4.0645E-01 -3.8821E-01 -3.7826E-01 -3.0223E-01 -2.9205E-01 -2.9071E-01 4.1831E-02 4.9614E-02 5.9907E-02 1.0314E-01 1.0976E-01 1.4889E-01 1.5422E-01 1.6096E-01 2.0920E-01 3.2163E-01 3.2339E-01 3.3497E-01 3.7652E-01 4.7931E-01 5.1754E-01 5.3257E-01 5.7167E-01 5.7550E-01 5.7871E-01 prteigrs : nnsclo,ikpt= 30 206 max resid (incl. the buffer)= 1.83206E-11 Non-SCF case, kpt 207 ( 0.38571 0.38571 0.00000), residuals and eigenvalues= 2.79E-13 2.64E-13 9.23E-13 6.39E-13 5.43E-13 4.24E-13 4.61E-13 3.03E-13 3.69E-13 5.97E-13 3.65E-13 3.66E-13 3.53E-13 4.90E-13 6.41E-13 8.41E-13 7.44E-13 5.76E-13 9.67E-13 6.22E-13 6.53E-13 4.86E-13 6.68E-13 5.96E-13 8.55E-13 9.66E-13 3.15E-13 8.56E-13 2.39E-12 1.95E-11 -2.1023E+00 -1.1542E+00 -1.1542E+00 -1.1530E+00 -9.6467E-01 -4.0734E-01 -3.8806E-01 -3.7769E-01 -3.0231E-01 -2.9226E-01 -2.9073E-01 4.2589E-02 5.1292E-02 6.0750E-02 1.0298E-01 1.1044E-01 1.4978E-01 1.5363E-01 1.6109E-01 2.0837E-01 3.2073E-01 3.2269E-01 3.3410E-01 3.7619E-01 4.7729E-01 5.1618E-01 5.3327E-01 5.6772E-01 5.7439E-01 5.7793E-01 prteigrs : nnsclo,ikpt= 30 207 max resid (incl. the buffer)= 1.95094E-11 Non-SCF case, kpt 208 ( 0.37857 0.37857 0.00000), residuals and eigenvalues= 3.18E-13 3.22E-13 2.06E-13 6.62E-13 6.37E-13 4.94E-13 4.44E-13 3.30E-13 3.79E-13 6.55E-13 4.74E-13 3.73E-13 9.42E-13 7.35E-13 7.60E-13 8.71E-13 2.07E-13 4.93E-13 1.81E-13 5.11E-13 7.27E-13 5.53E-13 8.09E-13 9.96E-13 9.09E-13 3.00E-13 6.04E-13 5.85E-13 5.79E-12 3.79E-11 -2.1023E+00 -1.1542E+00 -1.1542E+00 -1.1530E+00 -9.6470E-01 -4.0822E-01 -3.8790E-01 -3.7716E-01 -3.0240E-01 -2.9249E-01 -2.9075E-01 4.3386E-02 5.3066E-02 6.1637E-02 1.0282E-01 1.1117E-01 1.5070E-01 1.5304E-01 1.6124E-01 2.0751E-01 3.1977E-01 3.2194E-01 3.3318E-01 3.7583E-01 4.7518E-01 5.1472E-01 5.3394E-01 5.6373E-01 5.7325E-01 5.7711E-01 prteigrs : nnsclo,ikpt= 30 208 max resid (incl. the buffer)= 3.79191E-11 Non-SCF case, kpt 209 ( 0.37143 0.37143 0.00000), residuals and eigenvalues= 3.76E-13 3.62E-13 2.60E-13 6.53E-13 7.78E-13 5.70E-13 4.80E-13 3.71E-13 4.12E-13 6.90E-13 5.78E-13 4.17E-13 6.29E-13 2.60E-13 8.53E-13 7.50E-13 3.17E-13 3.71E-13 1.89E-13 9.85E-13 8.97E-13 5.16E-13 8.55E-13 8.68E-13 8.31E-13 9.54E-13 6.18E-13 5.79E-13 5.31E-11 2.20E-10 -2.1023E+00 -1.1542E+00 -1.1541E+00 -1.1530E+00 -9.6473E-01 -4.0906E-01 -3.8773E-01 -3.7668E-01 -3.0249E-01 -2.9272E-01 -2.9078E-01 4.4222E-02 5.4932E-02 6.2566E-02 1.0266E-01 1.1193E-01 1.5166E-01 1.5248E-01 1.6140E-01 2.0662E-01 3.1876E-01 3.2116E-01 3.3221E-01 3.7546E-01 4.7297E-01 5.1318E-01 5.3456E-01 5.5971E-01 5.7208E-01 5.7625E-01 prteigrs : nnsclo,ikpt= 30 209 max resid (incl. the buffer)= 2.20045E-10 Non-SCF case, kpt 210 ( 0.36429 0.36429 0.00000), residuals and eigenvalues= 3.47E-13 9.44E-13 6.51E-13 4.38E-13 3.38E-13 2.46E-13 8.23E-13 6.41E-13 4.20E-13 8.25E-13 4.08E-13 7.56E-13 9.07E-13 1.57E-13 5.53E-13 6.95E-13 4.94E-13 8.65E-13 1.47E-13 7.01E-13 9.70E-13 9.56E-13 3.51E-13 9.26E-13 3.89E-13 7.73E-13 8.40E-13 7.18E-13 5.59E-11 2.41E-10 -2.1023E+00 -1.1541E+00 -1.1541E+00 -1.1530E+00 -9.6476E-01 -4.0989E-01 -3.8756E-01 -3.7623E-01 -3.0258E-01 -2.9297E-01 -2.9080E-01 4.5098E-02 5.6887E-02 6.3536E-02 1.0251E-01 1.1274E-01 1.5195E-01 1.5265E-01 1.6157E-01 2.0570E-01 3.1771E-01 3.2032E-01 3.3120E-01 3.7505E-01 4.7066E-01 5.1156E-01 5.3511E-01 5.5567E-01 5.7089E-01 5.7535E-01 prteigrs : nnsclo,ikpt= 30 210 max resid (incl. the buffer)= 2.40788E-10 Non-SCF case, kpt 211 ( 0.35714 0.35714 0.00000), residuals and eigenvalues= 3.39E-13 9.82E-13 7.74E-13 4.25E-13 3.62E-13 2.53E-13 8.08E-13 6.07E-13 3.99E-13 7.90E-13 4.36E-13 7.26E-13 2.57E-13 2.23E-13 7.07E-13 8.43E-13 6.59E-13 2.05E-13 1.64E-13 9.08E-13 3.59E-13 5.84E-13 5.03E-13 2.33E-13 4.63E-13 4.71E-13 9.98E-13 7.83E-13 2.35E-10 1.22E-09 -2.1023E+00 -1.1541E+00 -1.1541E+00 -1.1530E+00 -9.6480E-01 -4.1069E-01 -3.8737E-01 -3.7584E-01 -3.0267E-01 -2.9322E-01 -2.9083E-01 4.6012E-02 5.8927E-02 6.4544E-02 1.0236E-01 1.1359E-01 1.5146E-01 1.5367E-01 1.6177E-01 2.0476E-01 3.1662E-01 3.1945E-01 3.3014E-01 3.7463E-01 4.6827E-01 5.0988E-01 5.3556E-01 5.5162E-01 5.6967E-01 5.7442E-01 prteigrs : nnsclo,ikpt= 30 211 max resid (incl. the buffer)= 1.21879E-09 Non-SCF case, kpt 212 ( 0.35000 0.35000 0.00000), residuals and eigenvalues= 3.86E-13 2.60E-13 2.26E-13 3.83E-13 3.49E-13 3.03E-13 3.45E-13 4.12E-13 6.82E-13 3.35E-13 9.81E-13 5.30E-13 3.13E-13 3.67E-13 4.32E-13 8.05E-13 8.81E-13 7.69E-13 3.62E-13 7.75E-13 8.86E-13 8.44E-13 2.65E-13 3.71E-13 9.71E-13 2.51E-13 9.37E-13 3.37E-13 2.04E-09 1.10E-09 -2.1023E+00 -1.1541E+00 -1.1541E+00 -1.1530E+00 -9.6483E-01 -4.1146E-01 -3.8718E-01 -3.7548E-01 -3.0277E-01 -2.9349E-01 -2.9087E-01 4.6963E-02 6.1048E-02 6.5589E-02 1.0222E-01 1.1447E-01 1.5100E-01 1.5473E-01 1.6198E-01 2.0379E-01 3.1548E-01 3.1853E-01 3.2904E-01 3.7418E-01 4.6579E-01 5.0813E-01 5.3591E-01 5.4756E-01 5.6844E-01 5.7346E-01 prteigrs : nnsclo,ikpt= 30 212 max resid (incl. the buffer)= 2.03644E-09 Non-SCF case, kpt 213 ( 0.34286 0.34286 0.00000), residuals and eigenvalues= 2.75E-13 8.04E-13 9.95E-13 9.16E-13 4.32E-13 7.90E-13 3.21E-13 1.80E-13 8.79E-13 9.75E-13 2.66E-13 6.88E-13 5.69E-13 3.77E-13 2.97E-13 3.77E-13 6.25E-13 2.26E-13 3.52E-13 2.42E-13 7.63E-13 2.84E-13 3.12E-13 9.40E-13 2.84E-13 7.23E-13 5.22E-13 6.57E-13 4.59E-10 1.40E-08 -2.1023E+00 -1.1541E+00 -1.1541E+00 -1.1530E+00 -9.6487E-01 -4.1221E-01 -3.8698E-01 -3.7517E-01 -3.0287E-01 -2.9376E-01 -2.9090E-01 4.7951E-02 6.3247E-02 6.6666E-02 1.0208E-01 1.1540E-01 1.5060E-01 1.5581E-01 1.6220E-01 2.0282E-01 3.1431E-01 3.1758E-01 3.2790E-01 3.7371E-01 4.6324E-01 5.0632E-01 5.3614E-01 5.4349E-01 5.6720E-01 5.7247E-01 prteigrs : nnsclo,ikpt= 30 213 max resid (incl. the buffer)= 1.39663E-08 Non-SCF case, kpt 214 ( 0.33571 0.33571 0.00000), residuals and eigenvalues= 3.02E-13 7.69E-13 8.84E-13 1.76E-13 4.58E-13 7.55E-13 3.71E-13 1.71E-13 8.99E-13 2.46E-13 3.27E-13 6.20E-13 5.86E-13 3.82E-13 1.69E-13 3.74E-13 6.85E-13 8.20E-13 3.41E-13 9.37E-13 7.46E-13 2.98E-13 2.69E-13 5.57E-13 8.48E-13 6.21E-13 4.69E-13 6.30E-13 2.16E-10 6.60E-09 -2.1023E+00 -1.1541E+00 -1.1540E+00 -1.1530E+00 -9.6490E-01 -4.1292E-01 -3.8677E-01 -3.7491E-01 -3.0298E-01 -2.9405E-01 -2.9095E-01 4.8975E-02 6.5520E-02 6.7774E-02 1.0196E-01 1.1636E-01 1.5026E-01 1.5692E-01 1.6245E-01 2.0183E-01 3.1310E-01 3.1658E-01 3.2672E-01 3.7321E-01 4.6061E-01 5.0446E-01 5.3622E-01 5.3942E-01 5.6594E-01 5.7144E-01 prteigrs : nnsclo,ikpt= 30 214 max resid (incl. the buffer)= 6.60048E-09 Non-SCF case, kpt 215 ( 0.32857 0.32857 0.00000), residuals and eigenvalues= 3.12E-13 6.37E-13 8.69E-13 9.56E-13 4.18E-13 7.59E-13 4.23E-13 9.67E-13 9.69E-13 2.51E-13 1.93E-13 4.93E-13 4.81E-13 8.79E-13 1.50E-13 2.81E-13 5.79E-13 6.95E-13 7.98E-13 9.26E-13 7.55E-13 2.98E-13 2.40E-13 7.78E-13 2.44E-13 8.89E-13 4.77E-13 7.78E-13 3.17E-11 2.27E-10 -2.1023E+00 -1.1540E+00 -1.1540E+00 -1.1530E+00 -9.6494E-01 -4.1361E-01 -3.8656E-01 -3.7468E-01 -3.0308E-01 -2.9434E-01 -2.9100E-01 5.0034E-02 6.7865E-02 6.8910E-02 1.0184E-01 1.1737E-01 1.4997E-01 1.5805E-01 1.6271E-01 2.0083E-01 3.1185E-01 3.1554E-01 3.2550E-01 3.7270E-01 4.5790E-01 5.0255E-01 5.3537E-01 5.3615E-01 5.6469E-01 5.7040E-01 prteigrs : nnsclo,ikpt= 30 215 max resid (incl. the buffer)= 2.27180E-10 Non-SCF case, kpt 216 ( 0.32143 0.32143 0.00000), residuals and eigenvalues= 9.78E-13 5.75E-13 3.80E-13 8.21E-13 4.23E-13 2.13E-13 4.06E-13 4.42E-13 3.49E-13 5.25E-13 7.10E-13 9.56E-13 6.32E-13 9.02E-13 4.82E-13 2.39E-13 3.38E-13 4.84E-13 4.54E-13 6.92E-13 4.63E-13 8.29E-13 2.63E-13 3.51E-13 5.73E-13 4.19E-13 3.67E-13 5.12E-13 3.34E-08 1.48E-08 -2.1023E+00 -1.1540E+00 -1.1540E+00 -1.1530E+00 -9.6498E-01 -4.1428E-01 -3.8633E-01 -3.7449E-01 -3.0319E-01 -2.9465E-01 -2.9107E-01 5.1127E-02 7.0071E-02 7.0277E-02 1.0172E-01 1.1841E-01 1.4976E-01 1.5920E-01 1.6299E-01 1.9983E-01 3.1057E-01 3.1446E-01 3.2424E-01 3.7216E-01 4.5513E-01 5.0059E-01 5.3132E-01 5.3592E-01 5.6343E-01 5.6933E-01 prteigrs : nnsclo,ikpt= 30 216 max resid (incl. the buffer)= 3.33690E-08 Non-SCF case, kpt 217 ( 0.31429 0.31429 0.00000), residuals and eigenvalues= 3.61E-13 5.12E-13 4.01E-13 4.21E-13 4.22E-13 4.42E-13 2.53E-13 3.45E-13 9.57E-13 3.09E-13 7.39E-13 5.96E-13 2.47E-13 3.27E-13 2.27E-13 8.45E-13 3.47E-13 9.07E-13 7.73E-13 2.78E-13 8.90E-13 8.33E-13 3.39E-13 5.12E-13 6.89E-13 4.58E-13 8.04E-13 5.98E-13 1.03E-08 8.63E-10 -2.1023E+00 -1.1540E+00 -1.1540E+00 -1.1530E+00 -9.6502E-01 -4.1491E-01 -3.8610E-01 -3.7435E-01 -3.0330E-01 -2.9496E-01 -2.9114E-01 5.2252E-02 7.1253E-02 7.2752E-02 1.0162E-01 1.1949E-01 1.4962E-01 1.6038E-01 1.6330E-01 1.9883E-01 3.0925E-01 3.1334E-01 3.2294E-01 3.7159E-01 4.5230E-01 4.9859E-01 5.2729E-01 5.3552E-01 5.6218E-01 5.6824E-01 prteigrs : nnsclo,ikpt= 30 217 max resid (incl. the buffer)= 1.02777E-08 Non-SCF case, kpt 218 ( 0.30714 0.30714 0.00000), residuals and eigenvalues= 2.98E-13 6.11E-13 9.95E-13 3.89E-13 5.47E-13 5.41E-13 5.97E-13 4.41E-13 2.42E-13 3.77E-13 6.49E-13 3.74E-13 2.90E-13 9.79E-13 2.87E-13 5.68E-13 2.09E-13 3.76E-13 8.13E-13 5.12E-13 5.52E-13 4.31E-13 3.07E-13 4.60E-13 5.86E-13 9.04E-13 6.37E-13 4.95E-13 1.26E-09 4.46E-11 -2.1023E+00 -1.1540E+00 -1.1539E+00 -1.1530E+00 -9.6506E-01 -4.1551E-01 -3.8587E-01 -3.7424E-01 -3.0341E-01 -2.9527E-01 -2.9123E-01 5.3410E-02 7.2455E-02 7.5287E-02 1.0153E-01 1.2060E-01 1.4956E-01 1.6157E-01 1.6363E-01 1.9783E-01 3.0791E-01 3.1218E-01 3.2162E-01 3.7101E-01 4.4940E-01 4.9655E-01 5.2328E-01 5.3496E-01 5.6093E-01 5.6713E-01 prteigrs : nnsclo,ikpt= 30 218 max resid (incl. the buffer)= 1.26114E-09 Non-SCF case, kpt 219 ( 0.30000 0.30000 0.00000), residuals and eigenvalues= 7.03E-13 4.52E-13 1.87E-13 3.00E-13 4.69E-13 9.40E-13 4.11E-13 8.86E-13 7.15E-13 3.40E-13 4.02E-13 1.96E-13 2.94E-13 8.92E-13 4.46E-13 6.21E-13 2.85E-13 9.72E-13 5.64E-13 5.43E-13 3.37E-13 2.19E-13 4.07E-13 3.30E-13 4.45E-13 9.14E-13 2.32E-13 8.59E-13 1.62E-08 1.20E-09 -2.1023E+00 -1.1539E+00 -1.1539E+00 -1.1530E+00 -9.6510E-01 -4.1608E-01 -3.8563E-01 -3.7416E-01 -3.0353E-01 -2.9560E-01 -2.9133E-01 5.4598E-02 7.3671E-02 7.7878E-02 1.0144E-01 1.2175E-01 1.4958E-01 1.6278E-01 1.6398E-01 1.9684E-01 3.0654E-01 3.1098E-01 3.2026E-01 3.7040E-01 4.4646E-01 4.9447E-01 5.1930E-01 5.3421E-01 5.5969E-01 5.6601E-01 prteigrs : nnsclo,ikpt= 30 219 max resid (incl. the buffer)= 1.61636E-08 Non-SCF case, kpt 220 ( 0.29286 0.29286 0.00000), residuals and eigenvalues= 6.68E-13 4.69E-13 1.88E-13 3.03E-13 4.63E-13 1.08E-13 3.95E-13 8.67E-13 6.71E-13 3.10E-13 3.39E-13 1.84E-13 2.27E-13 8.48E-13 4.51E-13 6.18E-13 2.42E-13 8.91E-13 5.45E-13 4.04E-13 3.25E-13 7.02E-13 3.07E-13 2.93E-13 4.60E-13 2.66E-13 9.08E-13 3.41E-13 4.06E-09 5.57E-11 -2.1023E+00 -1.1539E+00 -1.1539E+00 -1.1530E+00 -9.6515E-01 -4.1663E-01 -3.8538E-01 -3.7412E-01 -3.0364E-01 -2.9593E-01 -2.9145E-01 5.5816E-02 7.4900E-02 8.0520E-02 1.0136E-01 1.2293E-01 1.4969E-01 1.6401E-01 1.6435E-01 1.9586E-01 3.0514E-01 3.0975E-01 3.1886E-01 3.6976E-01 4.4346E-01 4.9235E-01 5.1535E-01 5.3330E-01 5.5847E-01 5.6487E-01 prteigrs : nnsclo,ikpt= 30 220 max resid (incl. the buffer)= 4.06209E-09 Non-SCF case, kpt 221 ( 0.28571 0.28571 0.00000), residuals and eigenvalues= 5.89E-13 7.75E-13 2.99E-13 2.87E-13 9.30E-13 2.04E-13 2.31E-13 6.49E-13 2.89E-13 6.15E-13 6.29E-13 7.54E-13 5.01E-13 3.23E-13 2.18E-13 4.29E-13 3.45E-13 1.95E-13 2.80E-13 7.72E-13 5.47E-13 6.26E-13 3.32E-13 3.16E-13 3.62E-13 3.24E-13 7.59E-13 4.96E-13 2.22E-11 1.31E-09 -2.1023E+00 -1.1539E+00 -1.1539E+00 -1.1530E+00 -9.6519E-01 -4.1714E-01 -3.8513E-01 -3.7411E-01 -3.0376E-01 -2.9627E-01 -2.9159E-01 5.7063E-02 7.6138E-02 8.3212E-02 1.0130E-01 1.2415E-01 1.4990E-01 1.6475E-01 1.6525E-01 1.9491E-01 3.0373E-01 3.0848E-01 3.1744E-01 3.6911E-01 4.4041E-01 4.9021E-01 5.1143E-01 5.3222E-01 5.5726E-01 5.6372E-01 prteigrs : nnsclo,ikpt= 30 221 max resid (incl. the buffer)= 1.30758E-09 Non-SCF case, kpt 222 ( 0.27857 0.27857 0.00000), residuals and eigenvalues= 2.57E-13 7.54E-13 6.95E-13 9.68E-13 8.94E-13 9.30E-13 8.98E-13 3.06E-13 6.77E-13 4.75E-13 2.32E-13 2.68E-13 3.16E-13 6.22E-13 4.55E-13 2.83E-13 8.06E-13 4.92E-13 9.23E-13 3.93E-13 7.68E-13 2.38E-13 8.68E-13 8.66E-13 3.40E-13 2.15E-13 6.88E-13 9.06E-13 1.18E-07 1.09E-06 -2.1023E+00 -1.1538E+00 -1.1538E+00 -1.1530E+00 -9.6524E-01 -4.1763E-01 -3.8487E-01 -3.7412E-01 -3.0387E-01 -2.9661E-01 -2.9174E-01 5.8337E-02 7.7379E-02 8.5945E-02 1.0124E-01 1.2540E-01 1.5020E-01 1.6517E-01 1.6649E-01 1.9397E-01 3.0229E-01 3.0717E-01 3.1599E-01 3.6843E-01 4.3733E-01 4.8802E-01 5.0754E-01 5.3098E-01 5.5607E-01 5.6257E-01 prteigrs : nnsclo,ikpt= 30 222 max resid (incl. the buffer)= 1.09224E-06 Non-SCF case, kpt 223 ( 0.27143 0.27143 0.00000), residuals and eigenvalues= 1.94E-13 4.02E-13 9.81E-13 5.56E-13 2.60E-13 6.33E-13 7.68E-13 3.08E-13 4.02E-13 5.01E-13 4.32E-13 9.58E-13 7.92E-13 6.47E-13 3.83E-13 7.43E-13 4.76E-13 9.27E-13 5.39E-13 2.93E-13 2.42E-13 3.22E-13 3.71E-13 2.30E-13 8.00E-13 7.45E-13 3.29E-13 7.45E-13 2.43E-08 6.66E-09 -2.1023E+00 -1.1538E+00 -1.1538E+00 -1.1530E+00 -9.6528E-01 -4.1808E-01 -3.8461E-01 -3.7416E-01 -3.0399E-01 -2.9696E-01 -2.9192E-01 5.9638E-02 7.8622E-02 8.8717E-02 1.0119E-01 1.2668E-01 1.5060E-01 1.6562E-01 1.6775E-01 1.9305E-01 3.0083E-01 3.0584E-01 3.1451E-01 3.6773E-01 4.3420E-01 4.8581E-01 5.0370E-01 5.2958E-01 5.5490E-01 5.6140E-01 prteigrs : nnsclo,ikpt= 30 223 max resid (incl. the buffer)= 2.43044E-08 Non-SCF case, kpt 224 ( 0.26429 0.26429 0.00000), residuals and eigenvalues= 1.70E-13 4.61E-13 5.14E-13 5.07E-13 4.98E-13 4.18E-13 4.99E-13 4.48E-13 7.84E-13 2.68E-13 4.95E-13 6.82E-13 2.78E-13 4.39E-13 5.63E-13 9.65E-13 8.63E-13 3.10E-13 3.13E-13 4.31E-13 8.28E-13 4.51E-13 7.71E-13 6.25E-13 9.23E-13 4.80E-13 8.99E-13 5.50E-13 5.09E-08 2.54E-07 -2.1023E+00 -1.1538E+00 -1.1538E+00 -1.1530E+00 -9.6533E-01 -4.1851E-01 -3.8434E-01 -3.7423E-01 -3.0411E-01 -2.9732E-01 -2.9212E-01 6.0964E-02 7.9862E-02 9.1524E-02 1.0115E-01 1.2799E-01 1.5110E-01 1.6609E-01 1.6902E-01 1.9217E-01 2.9935E-01 3.0446E-01 3.1301E-01 3.6701E-01 4.3104E-01 4.8358E-01 4.9990E-01 5.2804E-01 5.5375E-01 5.6024E-01 prteigrs : nnsclo,ikpt= 30 224 max resid (incl. the buffer)= 2.53992E-07 Non-SCF case, kpt 225 ( 0.25714 0.25714 0.00000), residuals and eigenvalues= 1.77E-13 5.15E-13 4.17E-13 3.47E-13 5.17E-13 4.02E-13 1.51E-13 5.44E-13 6.50E-13 7.27E-13 5.30E-13 8.94E-13 6.87E-13 4.18E-13 7.59E-13 8.27E-13 9.10E-13 4.39E-13 2.37E-13 3.94E-13 4.34E-13 2.41E-13 3.64E-13 6.88E-13 6.63E-13 3.14E-13 3.27E-13 3.56E-13 5.61E-08 3.15E-07 -2.1023E+00 -1.1538E+00 -1.1537E+00 -1.1530E+00 -9.6538E-01 -4.1891E-01 -3.8407E-01 -3.7431E-01 -3.0423E-01 -2.9767E-01 -2.9235E-01 6.2314E-02 8.1095E-02 9.4363E-02 1.0112E-01 1.2933E-01 1.5170E-01 1.6659E-01 1.7030E-01 1.9133E-01 2.9786E-01 3.0306E-01 3.1148E-01 3.6627E-01 4.2785E-01 4.8131E-01 4.9615E-01 5.2636E-01 5.5263E-01 5.5907E-01 prteigrs : nnsclo,ikpt= 30 225 max resid (incl. the buffer)= 3.15345E-07 Non-SCF case, kpt 226 ( 0.25000 0.25000 0.00000), residuals and eigenvalues= 2.03E-13 5.84E-13 4.49E-13 4.18E-13 4.98E-13 4.92E-13 2.59E-13 6.55E-13 6.79E-13 4.32E-13 5.68E-13 2.11E-13 9.29E-13 3.98E-13 6.82E-13 7.37E-13 1.96E-13 3.47E-13 7.69E-13 3.54E-13 6.80E-13 7.61E-13 5.70E-13 4.24E-13 3.00E-13 3.29E-13 3.00E-13 5.14E-13 7.09E-08 1.47E-07 -2.1023E+00 -1.1537E+00 -1.1537E+00 -1.1530E+00 -9.6543E-01 -4.1929E-01 -3.8380E-01 -3.7441E-01 -3.0434E-01 -2.9803E-01 -2.9260E-01 6.3686E-02 8.2316E-02 9.7228E-02 1.0110E-01 1.3070E-01 1.5241E-01 1.6710E-01 1.7158E-01 1.9052E-01 2.9636E-01 3.0163E-01 3.0993E-01 3.6551E-01 4.2464E-01 4.7903E-01 4.9245E-01 5.2457E-01 5.5153E-01 5.5791E-01 prteigrs : nnsclo,ikpt= 30 226 max resid (incl. the buffer)= 1.47489E-07 Non-SCF case, kpt 227 ( 0.24286 0.24286 0.00000), residuals and eigenvalues= 9.39E-13 5.52E-13 5.43E-13 4.16E-13 4.51E-13 5.95E-13 3.00E-13 7.58E-13 2.85E-13 2.84E-13 6.09E-13 2.45E-13 1.69E-13 3.57E-13 6.39E-13 7.89E-13 2.04E-13 9.89E-13 8.09E-13 7.20E-13 4.15E-13 3.20E-13 8.57E-13 5.89E-13 6.74E-13 1.73E-13 2.92E-13 2.38E-13 6.62E-08 6.28E-08 -2.1023E+00 -1.1537E+00 -1.1537E+00 -1.1530E+00 -9.6547E-01 -4.1963E-01 -3.8352E-01 -3.7453E-01 -3.0446E-01 -2.9839E-01 -2.9288E-01 6.5079E-02 8.3524E-02 1.0011E-01 1.0108E-01 1.3209E-01 1.5322E-01 1.6764E-01 1.7287E-01 1.8977E-01 2.9485E-01 3.0017E-01 3.0835E-01 3.6473E-01 4.2141E-01 4.7672E-01 4.8881E-01 5.2266E-01 5.5046E-01 5.5675E-01 prteigrs : nnsclo,ikpt= 30 227 max resid (incl. the buffer)= 6.61829E-08 Non-SCF case, kpt 228 ( 0.23571 0.23571 0.00000), residuals and eigenvalues= 4.59E-13 7.90E-13 5.13E-13 2.02E-13 5.44E-13 2.72E-13 9.86E-13 4.40E-13 3.51E-13 7.43E-13 9.06E-13 8.15E-13 3.12E-13 5.43E-13 4.53E-13 9.49E-13 2.39E-13 3.69E-13 1.70E-13 4.43E-13 5.70E-13 7.26E-13 5.23E-13 1.83E-13 6.25E-13 6.88E-13 3.47E-13 8.85E-13 5.87E-08 3.43E-07 -2.1023E+00 -1.1537E+00 -1.1537E+00 -1.1530E+00 -9.6552E-01 -4.1995E-01 -3.8324E-01 -3.7466E-01 -3.0458E-01 -2.9876E-01 -2.9318E-01 6.6491E-02 8.4710E-02 1.0108E-01 1.0302E-01 1.3351E-01 1.5413E-01 1.6819E-01 1.7416E-01 1.8906E-01 2.9333E-01 2.9868E-01 3.0676E-01 3.6394E-01 4.1816E-01 4.7439E-01 4.8522E-01 5.2065E-01 5.4941E-01 5.5560E-01 prteigrs : nnsclo,ikpt= 30 228 max resid (incl. the buffer)= 3.43423E-07 Non-SCF case, kpt 229 ( 0.22857 0.22857 0.00000), residuals and eigenvalues= 9.06E-13 4.99E-13 3.45E-13 2.56E-13 5.64E-13 4.51E-13 9.51E-13 8.57E-13 3.01E-13 3.50E-13 3.28E-13 5.31E-13 6.86E-13 7.04E-13 3.67E-13 3.92E-13 2.74E-13 1.77E-13 7.18E-13 2.55E-13 2.91E-13 4.00E-13 2.48E-13 5.07E-13 4.63E-13 1.71E-13 2.31E-13 5.86E-13 5.26E-10 3.65E-09 -2.1023E+00 -1.1537E+00 -1.1536E+00 -1.1530E+00 -9.6557E-01 -4.2025E-01 -3.8296E-01 -3.7479E-01 -3.0469E-01 -2.9912E-01 -2.9351E-01 6.7922E-02 8.5876E-02 1.0108E-01 1.0593E-01 1.3495E-01 1.5514E-01 1.6875E-01 1.7545E-01 1.8842E-01 2.9180E-01 2.9716E-01 3.0514E-01 3.6312E-01 4.1489E-01 4.7205E-01 4.8169E-01 5.1855E-01 5.4840E-01 5.5445E-01 prteigrs : nnsclo,ikpt= 30 229 max resid (incl. the buffer)= 3.65038E-09 Non-SCF case, kpt 230 ( 0.22143 0.22143 0.00000), residuals and eigenvalues= 4.37E-13 1.99E-13 8.80E-13 3.54E-13 4.44E-13 9.42E-13 6.28E-13 5.94E-13 5.11E-13 6.24E-13 1.88E-13 3.75E-13 1.95E-13 3.57E-13 5.43E-13 2.72E-13 3.44E-13 2.84E-13 3.15E-13 6.23E-13 4.63E-13 2.92E-13 4.28E-13 9.01E-13 8.58E-13 6.79E-13 9.42E-13 5.14E-13 3.28E-09 2.36E-08 -2.1023E+00 -1.1536E+00 -1.1536E+00 -1.1530E+00 -9.6562E-01 -4.2052E-01 -3.8268E-01 -3.7494E-01 -3.0481E-01 -2.9949E-01 -2.9386E-01 6.9367E-02 8.7015E-02 1.0109E-01 1.0886E-01 1.3642E-01 1.5626E-01 1.6932E-01 1.7674E-01 1.8785E-01 2.9027E-01 2.9562E-01 3.0350E-01 3.6229E-01 4.1163E-01 4.6970E-01 4.7823E-01 5.1636E-01 5.4741E-01 5.5332E-01 prteigrs : nnsclo,ikpt= 30 230 max resid (incl. the buffer)= 2.36173E-08 Non-SCF case, kpt 231 ( 0.21429 0.21429 0.00000), residuals and eigenvalues= 4.31E-13 2.10E-13 8.65E-13 3.58E-13 4.62E-13 9.84E-13 6.24E-13 7.03E-13 4.40E-13 5.93E-13 1.92E-13 3.36E-13 1.89E-13 3.00E-13 3.58E-13 3.06E-13 3.27E-13 2.81E-13 2.57E-13 5.12E-13 3.66E-13 3.59E-13 3.77E-13 5.26E-13 5.59E-13 5.03E-13 9.04E-13 3.55E-13 3.52E-09 1.17E-08 -2.1023E+00 -1.1536E+00 -1.1536E+00 -1.1530E+00 -9.6567E-01 -4.2076E-01 -3.8240E-01 -3.7509E-01 -3.0492E-01 -2.9985E-01 -2.9424E-01 7.0827E-02 8.8124E-02 1.0111E-01 1.1179E-01 1.3790E-01 1.5748E-01 1.6989E-01 1.7803E-01 1.8736E-01 2.8874E-01 2.9406E-01 3.0184E-01 3.6144E-01 4.0835E-01 4.6734E-01 4.7483E-01 5.1411E-01 5.4646E-01 5.5219E-01 prteigrs : nnsclo,ikpt= 30 231 max resid (incl. the buffer)= 1.16728E-08 Non-SCF case, kpt 232 ( 0.20714 0.20714 0.00000), residuals and eigenvalues= 3.83E-13 2.24E-13 6.92E-13 8.80E-13 4.52E-13 6.46E-13 7.10E-13 2.92E-13 1.91E-13 4.62E-13 3.95E-13 6.58E-13 6.44E-13 8.55E-13 7.56E-13 3.57E-13 6.56E-13 9.59E-13 4.46E-13 6.37E-13 7.36E-13 3.23E-13 9.68E-13 4.49E-13 1.41E-13 3.67E-13 5.59E-13 7.56E-13 6.58E-08 1.02E-06 -2.1023E+00 -1.1536E+00 -1.1535E+00 -1.1530E+00 -9.6572E-01 -4.2099E-01 -3.8212E-01 -3.7524E-01 -3.0503E-01 -3.0022E-01 -2.9465E-01 7.2296E-02 8.9199E-02 1.0113E-01 1.1471E-01 1.3940E-01 1.5880E-01 1.7045E-01 1.7931E-01 1.8696E-01 2.8721E-01 2.9248E-01 3.0016E-01 3.6058E-01 4.0508E-01 4.6498E-01 4.7151E-01 5.1180E-01 5.4554E-01 5.5109E-01 prteigrs : nnsclo,ikpt= 30 232 max resid (incl. the buffer)= 1.01545E-06 Non-SCF case, kpt 233 ( 0.20000 0.20000 0.00000), residuals and eigenvalues= 2.34E-13 5.92E-13 2.30E-13 2.05E-13 2.03E-13 3.80E-13 3.63E-13 2.60E-13 9.28E-13 3.22E-13 2.31E-13 3.11E-13 2.37E-13 3.42E-13 8.73E-13 5.09E-13 7.11E-13 5.67E-13 7.44E-13 7.49E-13 2.04E-13 7.64E-13 2.24E-13 2.27E-13 3.23E-13 4.88E-13 6.19E-13 4.30E-13 2.04E-10 2.21E-08 -2.1023E+00 -1.1535E+00 -1.1535E+00 -1.1530E+00 -9.6576E-01 -4.2119E-01 -3.8183E-01 -3.7540E-01 -3.0514E-01 -3.0058E-01 -2.9508E-01 7.3776E-02 9.0240E-02 1.0116E-01 1.1763E-01 1.4092E-01 1.6021E-01 1.7100E-01 1.8059E-01 1.8666E-01 2.8569E-01 2.9089E-01 2.9846E-01 3.5970E-01 4.0182E-01 4.6261E-01 4.6826E-01 5.0944E-01 5.4466E-01 5.5000E-01 prteigrs : nnsclo,ikpt= 30 233 max resid (incl. the buffer)= 2.21365E-08 Non-SCF case, kpt 234 ( 0.19286 0.19286 0.00000), residuals and eigenvalues= 8.12E-13 2.37E-13 6.15E-13 5.55E-13 2.48E-13 5.78E-13 2.53E-13 3.01E-13 3.02E-13 4.02E-13 3.76E-13 7.25E-13 7.08E-13 4.22E-13 3.76E-13 2.77E-13 2.25E-13 6.51E-13 9.28E-13 2.70E-13 6.72E-13 8.27E-13 2.88E-13 4.42E-13 9.43E-13 2.32E-13 6.35E-13 5.83E-13 3.48E-09 1.30E-08 -2.1023E+00 -1.1535E+00 -1.1535E+00 -1.1530E+00 -9.6581E-01 -4.2137E-01 -3.8155E-01 -3.7555E-01 -3.0525E-01 -3.0094E-01 -2.9553E-01 7.5261E-02 9.1240E-02 1.0119E-01 1.2054E-01 1.4245E-01 1.6171E-01 1.7151E-01 1.8186E-01 1.8647E-01 2.8416E-01 2.8927E-01 2.9675E-01 3.5882E-01 3.9857E-01 4.6025E-01 4.6508E-01 5.0703E-01 5.4380E-01 5.4893E-01 prteigrs : nnsclo,ikpt= 30 234 max resid (incl. the buffer)= 1.29577E-08 Non-SCF case, kpt 235 ( 0.18571 0.18571 0.00000), residuals and eigenvalues= 9.38E-13 2.45E-13 6.15E-13 5.35E-13 2.46E-13 8.45E-13 2.85E-13 2.52E-13 2.95E-13 4.42E-13 3.46E-13 6.94E-13 8.18E-13 3.78E-13 4.24E-13 3.31E-13 4.00E-13 9.10E-13 2.38E-13 2.52E-13 6.42E-13 2.54E-13 3.89E-13 1.10E-13 6.97E-13 2.65E-13 3.00E-13 5.57E-13 4.14E-09 1.76E-08 -2.1023E+00 -1.1535E+00 -1.1535E+00 -1.1530E+00 -9.6586E-01 -4.2154E-01 -3.8127E-01 -3.7570E-01 -3.0535E-01 -3.0129E-01 -2.9601E-01 7.6749E-02 9.2198E-02 1.0123E-01 1.2343E-01 1.4400E-01 1.6329E-01 1.7198E-01 1.8313E-01 1.8641E-01 2.8265E-01 2.8765E-01 2.9502E-01 3.5792E-01 3.9534E-01 4.5789E-01 4.6199E-01 5.0459E-01 5.4299E-01 5.4788E-01 prteigrs : nnsclo,ikpt= 30 235 max resid (incl. the buffer)= 1.75935E-08 Non-SCF case, kpt 236 ( 0.17857 0.17857 0.00000), residuals and eigenvalues= 4.36E-13 2.56E-13 6.30E-13 8.54E-13 6.26E-13 9.71E-13 4.99E-13 2.70E-13 5.80E-13 5.61E-13 9.20E-13 5.34E-13 4.53E-13 8.95E-13 5.58E-13 5.81E-13 3.03E-13 5.21E-13 6.30E-13 9.56E-13 5.62E-13 6.40E-13 8.25E-13 6.05E-13 7.70E-13 7.29E-13 4.55E-13 6.30E-13 2.27E-07 1.24E-06 -2.1023E+00 -1.1535E+00 -1.1534E+00 -1.1530E+00 -9.6590E-01 -4.2168E-01 -3.8100E-01 -3.7584E-01 -3.0546E-01 -3.0165E-01 -2.9650E-01 7.8236E-02 9.3111E-02 1.0128E-01 1.2631E-01 1.4555E-01 1.6496E-01 1.7239E-01 1.8438E-01 1.8648E-01 2.8115E-01 2.8602E-01 2.9327E-01 3.5702E-01 3.9213E-01 4.5555E-01 4.5898E-01 5.0212E-01 5.4220E-01 5.4686E-01 prteigrs : nnsclo,ikpt= 30 236 max resid (incl. the buffer)= 1.24445E-06 Non-SCF case, kpt 237 ( 0.17143 0.17143 0.00000), residuals and eigenvalues= 4.17E-13 2.45E-13 6.43E-13 1.67E-13 6.95E-13 2.84E-13 5.47E-13 2.88E-13 6.55E-13 5.99E-13 9.78E-13 4.59E-13 4.97E-13 9.53E-13 5.91E-13 8.77E-13 2.44E-13 5.24E-13 4.70E-13 9.76E-13 6.94E-13 8.99E-13 9.23E-13 7.96E-13 2.59E-13 8.55E-13 9.91E-13 5.94E-13 2.14E-07 1.29E-06 -2.1023E+00 -1.1534E+00 -1.1534E+00 -1.1530E+00 -9.6595E-01 -4.2181E-01 -3.8072E-01 -3.7598E-01 -3.0556E-01 -3.0199E-01 -2.9702E-01 7.9720E-02 9.3979E-02 1.0133E-01 1.2916E-01 1.4710E-01 1.6671E-01 1.7275E-01 1.8563E-01 1.8670E-01 2.7966E-01 2.8438E-01 2.9151E-01 3.5611E-01 3.8895E-01 4.5323E-01 4.5605E-01 4.9963E-01 5.4145E-01 5.4587E-01 prteigrs : nnsclo,ikpt= 30 237 max resid (incl. the buffer)= 1.29052E-06 Non-SCF case, kpt 238 ( 0.16429 0.16429 0.00000), residuals and eigenvalues= 3.63E-13 5.09E-13 2.34E-13 3.34E-13 6.53E-13 4.04E-13 7.74E-13 4.32E-13 4.31E-13 6.13E-13 4.07E-13 8.33E-13 2.22E-13 1.48E-13 5.26E-13 4.19E-13 4.25E-13 2.58E-13 2.34E-13 7.10E-13 6.30E-13 5.82E-13 9.70E-13 5.98E-13 7.64E-13 1.87E-13 4.41E-13 7.87E-13 1.53E-07 7.02E-08 -2.1023E+00 -1.1534E+00 -1.1534E+00 -1.1530E+00 -9.6600E-01 -4.2192E-01 -3.8045E-01 -3.7611E-01 -3.0565E-01 -3.0233E-01 -2.9755E-01 8.1195E-02 9.4800E-02 1.0138E-01 1.3198E-01 1.4866E-01 1.6852E-01 1.7304E-01 1.8686E-01 1.8705E-01 2.7818E-01 2.8273E-01 2.8974E-01 3.5520E-01 3.8580E-01 4.5093E-01 4.5322E-01 4.9713E-01 5.4074E-01 5.4489E-01 prteigrs : nnsclo,ikpt= 30 238 max resid (incl. the buffer)= 1.53119E-07 Non-SCF case, kpt 239 ( 0.15714 0.15714 0.00000), residuals and eigenvalues= 6.62E-13 8.18E-13 6.34E-13 5.27E-13 9.70E-13 6.14E-13 3.57E-13 3.74E-13 3.70E-13 3.95E-13 2.84E-13 4.96E-13 6.83E-13 3.17E-13 4.56E-13 7.57E-13 4.40E-13 2.39E-13 5.26E-13 3.08E-13 4.34E-13 3.90E-13 8.91E-13 3.39E-13 2.61E-13 2.37E-13 3.27E-13 6.39E-13 4.40E-07 1.04E-05 -2.1023E+00 -1.1534E+00 -1.1534E+00 -1.1531E+00 -9.6604E-01 -4.2202E-01 -3.8019E-01 -3.7623E-01 -3.0575E-01 -3.0267E-01 -2.9809E-01 8.2659E-02 9.5573E-02 1.0143E-01 1.3477E-01 1.5022E-01 1.7040E-01 1.7326E-01 1.8755E-01 1.8808E-01 2.7672E-01 2.8109E-01 2.8795E-01 3.5429E-01 3.8269E-01 4.4866E-01 4.5047E-01 4.9464E-01 5.4005E-01 5.4399E-01 prteigrs : nnsclo,ikpt= 30 239 max resid (incl. the buffer)= 1.04160E-05 Non-SCF case, kpt 240 ( 0.15000 0.15000 0.00000), residuals and eigenvalues= 6.82E-13 1.88E-13 7.37E-13 5.06E-13 9.55E-13 6.76E-13 4.08E-13 3.19E-13 4.29E-13 3.84E-13 1.90E-13 5.58E-13 5.48E-13 2.57E-13 4.80E-13 7.83E-13 3.18E-13 3.02E-13 5.90E-13 3.02E-13 3.46E-13 3.20E-13 7.40E-13 2.97E-13 1.67E-13 9.54E-13 7.55E-13 4.01E-13 1.99E-07 5.33E-06 -2.1023E+00 -1.1534E+00 -1.1533E+00 -1.1531E+00 -9.6608E-01 -4.2211E-01 -3.7993E-01 -3.7635E-01 -3.0584E-01 -3.0300E-01 -2.9864E-01 8.4108E-02 9.6298E-02 1.0149E-01 1.3751E-01 1.5178E-01 1.7233E-01 1.7342E-01 1.8818E-01 1.8928E-01 2.7529E-01 2.7946E-01 2.8615E-01 3.5337E-01 3.7963E-01 4.4642E-01 4.4783E-01 4.9215E-01 5.3941E-01 5.4306E-01 prteigrs : nnsclo,ikpt= 30 240 max resid (incl. the buffer)= 5.32818E-06 Non-SCF case, kpt 241 ( 0.14286 0.14286 0.00000), residuals and eigenvalues= 3.59E-13 6.41E-13 4.55E-13 7.50E-13 6.39E-13 1.98E-13 3.52E-13 1.30E-13 6.51E-13 3.63E-13 8.64E-13 2.32E-13 4.44E-13 5.73E-13 7.07E-13 7.71E-13 4.02E-13 3.29E-13 5.44E-13 2.04E-13 3.43E-13 8.02E-13 6.99E-13 5.90E-13 7.60E-13 8.39E-13 1.92E-13 6.52E-13 4.10E-07 1.72E-06 -2.1023E+00 -1.1533E+00 -1.1533E+00 -1.1531E+00 -9.6612E-01 -4.2218E-01 -3.7967E-01 -3.7645E-01 -3.0593E-01 -3.0332E-01 -2.9921E-01 8.5535E-02 9.6974E-02 1.0155E-01 1.4022E-01 1.5332E-01 1.7353E-01 1.7430E-01 1.8892E-01 1.9046E-01 2.7388E-01 2.7783E-01 2.8434E-01 3.5247E-01 3.7663E-01 4.4423E-01 4.4528E-01 4.8968E-01 5.3879E-01 5.4216E-01 prteigrs : nnsclo,ikpt= 30 241 max resid (incl. the buffer)= 1.72121E-06 Non-SCF case, kpt 242 ( 0.13571 0.13571 0.00000), residuals and eigenvalues= 3.98E-13 8.27E-13 3.38E-13 7.10E-13 6.00E-13 8.13E-13 2.33E-13 8.75E-13 7.40E-13 2.75E-13 8.79E-13 3.01E-13 2.89E-13 4.39E-13 6.66E-13 7.57E-13 3.62E-13 4.34E-13 4.11E-13 1.74E-13 2.71E-13 5.09E-13 3.30E-13 8.64E-13 3.90E-13 7.42E-13 7.80E-13 4.43E-13 1.83E-07 2.38E-07 -2.1023E+00 -1.1533E+00 -1.1533E+00 -1.1531E+00 -9.6617E-01 -4.2224E-01 -3.7942E-01 -3.7654E-01 -3.0601E-01 -3.0363E-01 -2.9977E-01 8.6938E-02 9.7601E-02 1.0161E-01 1.4287E-01 1.5486E-01 1.7360E-01 1.7631E-01 1.8976E-01 1.9161E-01 2.7249E-01 2.7621E-01 2.8253E-01 3.5157E-01 3.7368E-01 4.4208E-01 4.4283E-01 4.8723E-01 5.3821E-01 5.4132E-01 prteigrs : nnsclo,ikpt= 30 242 max resid (incl. the buffer)= 2.37599E-07 Non-SCF case, kpt 243 ( 0.12857 0.12857 0.00000), residuals and eigenvalues= 9.13E-13 4.11E-13 3.41E-13 5.62E-13 5.91E-13 5.92E-13 5.94E-13 8.38E-13 5.80E-13 3.38E-13 1.56E-13 5.45E-13 6.22E-13 3.50E-13 8.04E-13 8.82E-13 9.35E-13 3.94E-13 4.78E-13 9.88E-13 8.19E-13 5.20E-13 7.79E-13 9.04E-13 6.23E-13 1.93E-13 5.91E-13 6.27E-13 2.88E-05 3.44E-05 -2.1023E+00 -1.1533E+00 -1.1533E+00 -1.1531E+00 -9.6620E-01 -4.2230E-01 -3.7918E-01 -3.7662E-01 -3.0609E-01 -3.0393E-01 -3.0034E-01 8.8311E-02 9.8182E-02 1.0167E-01 1.4547E-01 1.5638E-01 1.7363E-01 1.7835E-01 1.9069E-01 1.9275E-01 2.7114E-01 2.7462E-01 2.8071E-01 3.5068E-01 3.7080E-01 4.3999E-01 4.4048E-01 4.8482E-01 5.3776E-01 5.4064E-01 prteigrs : nnsclo,ikpt= 30 243 max resid (incl. the buffer)= 3.43734E-05 Non-SCF case, kpt 244 ( 0.12143 0.12143 0.00000), residuals and eigenvalues= 9.35E-13 3.76E-13 3.13E-13 5.54E-13 5.87E-13 6.06E-13 6.18E-13 7.77E-13 6.05E-13 3.34E-13 1.67E-13 4.84E-13 5.43E-13 3.00E-13 8.89E-13 4.60E-13 8.18E-13 3.96E-13 5.39E-13 9.77E-13 7.66E-13 3.26E-13 6.92E-13 7.04E-13 3.81E-13 9.05E-13 6.83E-13 5.88E-13 2.79E-05 3.83E-05 -2.1023E+00 -1.1533E+00 -1.1533E+00 -1.1531E+00 -9.6624E-01 -4.2234E-01 -3.7895E-01 -3.7668E-01 -3.0617E-01 -3.0422E-01 -3.0091E-01 8.9649E-02 9.8715E-02 1.0173E-01 1.4802E-01 1.5787E-01 1.7364E-01 1.8041E-01 1.9168E-01 1.9386E-01 2.6981E-01 2.7305E-01 2.7888E-01 3.4980E-01 3.6800E-01 4.3796E-01 4.3825E-01 4.8246E-01 5.3724E-01 5.3987E-01 prteigrs : nnsclo,ikpt= 30 244 max resid (incl. the buffer)= 3.83308E-05 Non-SCF case, kpt 245 ( 0.11429 0.11429 0.00000), residuals and eigenvalues= 2.96E-13 2.89E-13 3.62E-13 2.24E-13 3.47E-13 2.92E-13 4.06E-13 3.00E-13 4.44E-13 4.64E-13 9.92E-13 7.28E-13 3.11E-13 2.82E-13 4.57E-13 5.74E-13 4.60E-13 2.73E-13 4.64E-13 2.56E-13 1.72E-13 7.55E-13 3.21E-13 5.39E-13 4.23E-13 7.73E-13 4.28E-13 9.04E-13 8.65E-08 4.25E-07 -2.1023E+00 -1.1532E+00 -1.1532E+00 -1.1531E+00 -9.6628E-01 -4.2238E-01 -3.7872E-01 -3.7674E-01 -3.0625E-01 -3.0450E-01 -3.0147E-01 9.0947E-02 9.9204E-02 1.0179E-01 1.5049E-01 1.5934E-01 1.7363E-01 1.8247E-01 1.9273E-01 1.9494E-01 2.6853E-01 2.7150E-01 2.7707E-01 3.4894E-01 3.6528E-01 4.3600E-01 4.3612E-01 4.8016E-01 5.3667E-01 5.3900E-01 prteigrs : nnsclo,ikpt= 30 245 max resid (incl. the buffer)= 4.25136E-07 Non-SCF case, kpt 246 ( 0.10714 0.10714 0.00000), residuals and eigenvalues= 3.41E-13 2.74E-13 3.06E-13 7.06E-13 3.81E-13 2.80E-13 4.52E-13 2.43E-13 7.86E-13 3.17E-13 7.91E-13 3.63E-13 2.08E-13 6.02E-13 7.06E-13 4.11E-13 3.09E-13 1.75E-13 2.38E-13 2.25E-13 4.20E-13 8.54E-13 2.44E-13 5.33E-13 2.45E-13 8.21E-13 3.79E-13 5.23E-13 4.70E-07 3.23E-07 -2.1023E+00 -1.1532E+00 -1.1532E+00 -1.1531E+00 -9.6631E-01 -4.2241E-01 -3.7851E-01 -3.7679E-01 -3.0632E-01 -3.0476E-01 -3.0202E-01 9.2199E-02 9.9649E-02 1.0186E-01 1.5289E-01 1.6078E-01 1.7361E-01 1.8453E-01 1.9381E-01 1.9599E-01 2.6728E-01 2.7000E-01 2.7525E-01 3.4810E-01 3.6265E-01 4.3411E-01 4.3411E-01 4.7792E-01 5.3623E-01 5.3831E-01 prteigrs : nnsclo,ikpt= 30 246 max resid (incl. the buffer)= 4.69623E-07 Non-SCF case, kpt 247 ( 0.10000 0.10000 0.00000), residuals and eigenvalues= 5.65E-13 6.54E-13 3.30E-13 2.35E-13 3.40E-13 6.41E-13 3.54E-13 3.27E-13 4.47E-13 8.62E-13 4.87E-13 5.79E-13 2.32E-13 9.25E-13 5.59E-13 2.49E-13 1.93E-13 6.50E-13 9.60E-13 8.57E-13 2.78E-13 9.47E-13 3.62E-13 2.05E-13 2.76E-13 6.24E-13 7.85E-13 2.25E-13 6.93E-06 3.05E-08 -2.1023E+00 -1.1532E+00 -1.1532E+00 -1.1531E+00 -9.6635E-01 -4.2243E-01 -3.7830E-01 -3.7682E-01 -3.0638E-01 -3.0502E-01 -3.0256E-01 9.3403E-02 1.0005E-01 1.0192E-01 1.5521E-01 1.6218E-01 1.7359E-01 1.8658E-01 1.9490E-01 1.9700E-01 2.6608E-01 2.6853E-01 2.7346E-01 3.4729E-01 3.6013E-01 4.3221E-01 4.3231E-01 4.7576E-01 5.3583E-01 5.3764E-01 prteigrs : nnsclo,ikpt= 30 247 max resid (incl. the buffer)= 6.92562E-06 Non-SCF case, kpt 248 ( 0.09286 0.09286 0.00000), residuals and eigenvalues= 2.60E-13 5.74E-13 9.88E-13 4.65E-13 5.99E-13 9.71E-13 4.94E-13 7.21E-13 1.18E-13 2.78E-13 2.23E-13 5.47E-13 2.05E-13 3.12E-13 5.22E-13 3.65E-13 7.37E-13 7.54E-13 5.51E-13 7.23E-13 3.53E-13 1.95E-13 5.10E-13 5.89E-13 7.52E-13 4.76E-13 2.94E-13 5.31E-13 4.74E-07 1.71E-06 -2.1023E+00 -1.1532E+00 -1.1532E+00 -1.1531E+00 -9.6638E-01 -4.2245E-01 -3.7811E-01 -3.7685E-01 -3.0645E-01 -3.0526E-01 -3.0308E-01 9.4550E-02 1.0041E-01 1.0197E-01 1.5744E-01 1.6353E-01 1.7356E-01 1.8859E-01 1.9601E-01 1.9797E-01 2.6494E-01 2.6712E-01 2.7168E-01 3.4650E-01 3.5771E-01 4.3043E-01 4.3059E-01 4.7369E-01 5.3542E-01 5.3703E-01 prteigrs : nnsclo,ikpt= 30 248 max resid (incl. the buffer)= 1.71371E-06 Non-SCF case, kpt 249 ( 0.08571 0.08571 0.00000), residuals and eigenvalues= 2.63E-13 6.50E-13 3.37E-13 5.14E-13 6.20E-13 2.13E-13 5.27E-13 6.60E-13 1.35E-13 2.88E-13 2.16E-13 5.63E-13 2.06E-13 3.20E-13 4.71E-13 3.73E-13 7.29E-13 7.70E-13 6.27E-13 1.69E-13 3.42E-13 8.45E-13 4.21E-13 5.60E-13 5.72E-13 4.64E-13 1.39E-13 4.32E-13 6.44E-07 2.96E-06 -2.1023E+00 -1.1532E+00 -1.1532E+00 -1.1531E+00 -9.6641E-01 -4.2246E-01 -3.7792E-01 -3.7687E-01 -3.0650E-01 -3.0548E-01 -3.0358E-01 9.5637E-02 1.0074E-01 1.0203E-01 1.5957E-01 1.6482E-01 1.7354E-01 1.9057E-01 1.9710E-01 1.9890E-01 2.6384E-01 2.6576E-01 2.6993E-01 3.4575E-01 3.5542E-01 4.2877E-01 4.2897E-01 4.7172E-01 5.3507E-01 5.3647E-01 prteigrs : nnsclo,ikpt= 30 249 max resid (incl. the buffer)= 2.95788E-06 Non-SCF case, kpt 250 ( 0.07857 0.07857 0.00000), residuals and eigenvalues= 2.67E-13 7.50E-13 3.76E-13 5.65E-13 6.32E-13 2.23E-13 5.72E-13 6.01E-13 1.56E-13 2.94E-13 1.96E-13 5.41E-13 2.19E-13 3.30E-13 3.89E-13 4.24E-13 6.98E-13 8.75E-13 6.89E-13 2.69E-13 3.34E-13 6.91E-13 3.19E-13 4.53E-13 8.85E-13 4.19E-13 5.51E-13 3.72E-13 8.08E-07 3.78E-06 -2.1023E+00 -1.1532E+00 -1.1532E+00 -1.1531E+00 -9.6643E-01 -4.2248E-01 -3.7775E-01 -3.7688E-01 -3.0656E-01 -3.0569E-01 -3.0406E-01 9.6657E-02 1.0103E-01 1.0208E-01 1.6159E-01 1.6606E-01 1.7351E-01 1.9248E-01 1.9817E-01 1.9978E-01 2.6280E-01 2.6446E-01 2.6822E-01 3.4504E-01 3.5326E-01 4.2724E-01 4.2746E-01 4.6986E-01 5.3475E-01 5.3596E-01 prteigrs : nnsclo,ikpt= 30 250 max resid (incl. the buffer)= 3.77550E-06 Non-SCF case, kpt 251 ( 0.07143 0.07143 0.00000), residuals and eigenvalues= 2.68E-13 8.81E-13 4.26E-13 6.13E-13 6.36E-13 2.28E-13 6.28E-13 5.68E-13 1.68E-13 3.02E-13 1.56E-13 4.89E-13 2.52E-13 3.43E-13 5.78E-13 6.14E-13 6.57E-13 2.36E-13 7.03E-13 3.64E-13 3.03E-13 6.07E-13 7.72E-13 3.39E-13 8.47E-13 3.77E-13 4.25E-13 3.51E-13 9.47E-07 3.46E-06 -2.1023E+00 -1.1531E+00 -1.1531E+00 -1.1531E+00 -9.6646E-01 -4.2248E-01 -3.7759E-01 -3.7688E-01 -3.0661E-01 -3.0589E-01 -3.0451E-01 9.7608E-02 1.0129E-01 1.0213E-01 1.6349E-01 1.6723E-01 1.7349E-01 1.9433E-01 1.9920E-01 2.0061E-01 2.6183E-01 2.6324E-01 2.6657E-01 3.4437E-01 3.5123E-01 4.2583E-01 4.2605E-01 4.6813E-01 5.3447E-01 5.3549E-01 prteigrs : nnsclo,ikpt= 30 251 max resid (incl. the buffer)= 3.45724E-06 Non-SCF case, kpt 252 ( 0.06429 0.06429 0.00000), residuals and eigenvalues= 3.53E-13 5.58E-13 3.72E-13 7.21E-13 2.42E-13 7.05E-13 2.31E-13 3.79E-13 2.97E-13 3.58E-13 6.09E-13 2.03E-13 6.31E-13 5.93E-13 8.66E-13 9.99E-13 3.00E-13 2.46E-13 4.07E-13 5.60E-13 6.65E-13 3.08E-13 9.04E-13 3.09E-13 8.02E-13 6.10E-13 8.75E-13 8.95E-13 3.84E-06 5.19E-06 -2.1023E+00 -1.1531E+00 -1.1531E+00 -1.1531E+00 -9.6648E-01 -4.2249E-01 -3.7745E-01 -3.7688E-01 -3.0665E-01 -3.0606E-01 -3.0492E-01 9.8483E-02 1.0151E-01 1.0218E-01 1.6525E-01 1.6832E-01 1.7347E-01 1.9609E-01 2.0018E-01 2.0138E-01 2.6093E-01 2.6210E-01 2.6498E-01 3.4374E-01 3.4936E-01 4.2455E-01 4.2475E-01 4.6652E-01 5.3439E-01 5.3525E-01 prteigrs : nnsclo,ikpt= 30 252 max resid (incl. the buffer)= 5.18975E-06 Non-SCF case, kpt 253 ( 0.05714 0.05714 0.00000), residuals and eigenvalues= 3.68E-13 3.43E-13 2.61E-13 2.54E-13 6.99E-13 6.38E-13 3.68E-13 2.50E-13 7.93E-13 5.01E-13 2.63E-13 4.26E-13 5.55E-13 2.66E-13 6.26E-13 7.02E-13 1.68E-13 4.22E-13 3.42E-13 6.03E-13 7.84E-13 7.32E-13 4.09E-13 3.09E-13 2.61E-13 3.59E-13 1.97E-13 6.95E-13 1.49E-06 2.29E-06 -2.1023E+00 -1.1531E+00 -1.1531E+00 -1.1531E+00 -9.6650E-01 -4.2249E-01 -3.7732E-01 -3.7687E-01 -3.0669E-01 -3.0622E-01 -3.0531E-01 9.9279E-02 1.0171E-01 1.0222E-01 1.6688E-01 1.6933E-01 1.7346E-01 1.9775E-01 2.0110E-01 2.0209E-01 2.6010E-01 2.6104E-01 2.6347E-01 3.4317E-01 3.4765E-01 4.2339E-01 4.2358E-01 4.6506E-01 5.3405E-01 5.3473E-01 prteigrs : nnsclo,ikpt= 30 253 max resid (incl. the buffer)= 2.29273E-06 Non-SCF case, kpt 254 ( 0.05000 0.05000 0.00000), residuals and eigenvalues= 3.66E-13 3.31E-13 2.84E-13 2.65E-13 7.11E-13 6.64E-13 3.77E-13 2.55E-13 9.15E-13 4.91E-13 2.25E-13 4.83E-13 5.18E-13 2.52E-13 7.17E-13 7.72E-13 1.84E-13 4.63E-13 3.11E-13 6.70E-13 8.21E-13 7.02E-13 9.63E-13 2.52E-13 5.61E-13 4.24E-13 8.17E-14 7.70E-13 1.30E-06 3.33E-06 -2.1023E+00 -1.1531E+00 -1.1531E+00 -1.1531E+00 -9.6652E-01 -4.2250E-01 -3.7720E-01 -3.7686E-01 -3.0673E-01 -3.0637E-01 -3.0566E-01 9.9992E-02 1.0187E-01 1.0226E-01 1.6835E-01 1.7025E-01 1.7345E-01 1.9929E-01 2.0195E-01 2.0273E-01 2.5935E-01 2.6009E-01 2.6205E-01 3.4265E-01 3.4611E-01 4.2237E-01 4.2252E-01 4.6375E-01 5.3390E-01 5.3452E-01 prteigrs : nnsclo,ikpt= 30 254 max resid (incl. the buffer)= 3.33093E-06 Non-SCF case, kpt 255 ( 0.04286 0.04286 0.00000), residuals and eigenvalues= 3.34E-13 3.00E-13 2.76E-13 7.60E-13 4.24E-13 4.24E-13 3.05E-13 5.36E-13 7.65E-13 1.37E-13 4.88E-13 6.00E-13 3.37E-13 3.25E-13 4.55E-13 2.86E-13 2.85E-13 4.19E-13 7.34E-13 3.08E-13 2.74E-13 9.77E-13 2.73E-13 6.97E-13 7.63E-13 7.77E-13 9.93E-14 5.56E-13 3.62E-07 8.59E-07 -2.1023E+00 -1.1531E+00 -1.1531E+00 -1.1531E+00 -9.6654E-01 -4.2250E-01 -3.7710E-01 -3.7685E-01 -3.0676E-01 -3.0649E-01 -3.0596E-01 1.0062E-01 1.0202E-01 1.0229E-01 1.6965E-01 1.7106E-01 1.7344E-01 2.0069E-01 2.0270E-01 2.0330E-01 2.5869E-01 2.5924E-01 2.6076E-01 3.4219E-01 3.4476E-01 4.2148E-01 4.2160E-01 4.6259E-01 5.3360E-01 5.3398E-01 prteigrs : nnsclo,ikpt= 30 255 max resid (incl. the buffer)= 8.58577E-07 Non-SCF case, kpt 256 ( 0.03571 0.03571 0.00000), residuals and eigenvalues= 5.67E-13 3.16E-13 2.90E-13 6.83E-13 2.63E-13 9.96E-13 8.70E-13 3.34E-13 4.58E-13 6.07E-13 9.64E-13 3.11E-13 4.21E-13 2.05E-13 8.43E-13 5.54E-13 2.50E-13 3.32E-13 7.15E-13 4.18E-13 8.90E-13 7.80E-13 5.11E-13 5.07E-13 7.61E-13 2.33E-13 9.41E-13 9.47E-13 6.17E-07 4.13E-07 -2.1023E+00 -1.1531E+00 -1.1531E+00 -1.1531E+00 -9.6655E-01 -4.2250E-01 -3.7701E-01 -3.7684E-01 -3.0678E-01 -3.0660E-01 -3.0623E-01 1.0115E-01 1.0213E-01 1.0232E-01 1.7078E-01 1.7176E-01 1.7343E-01 2.0192E-01 2.0337E-01 2.0379E-01 2.5811E-01 2.5850E-01 2.5962E-01 3.4180E-01 3.4359E-01 4.2073E-01 4.2082E-01 4.6160E-01 5.3354E-01 5.3371E-01 prteigrs : nnsclo,ikpt= 30 256 max resid (incl. the buffer)= 6.16877E-07 Non-SCF case, kpt 257 ( 0.02857 0.02857 0.00000), residuals and eigenvalues= 4.07E-13 3.61E-13 2.27E-13 2.67E-13 3.14E-13 6.04E-13 8.99E-13 2.33E-13 3.64E-13 5.17E-13 8.54E-13 5.27E-13 2.71E-13 2.45E-13 8.86E-13 3.95E-13 2.31E-13 3.04E-13 5.66E-13 7.15E-13 3.24E-13 5.53E-13 7.58E-13 8.20E-13 8.91E-13 8.22E-13 4.47E-13 3.83E-13 5.10E-08 2.63E-07 -2.1023E+00 -1.1531E+00 -1.1531E+00 -1.1531E+00 -9.6656E-01 -4.2250E-01 -3.7694E-01 -3.7683E-01 -3.0681E-01 -3.0669E-01 -3.0645E-01 1.0159E-01 1.0223E-01 1.0234E-01 1.7172E-01 1.7235E-01 1.7343E-01 2.0297E-01 2.0392E-01 2.0420E-01 2.5764E-01 2.5789E-01 2.5863E-01 3.4147E-01 3.4262E-01 4.2011E-01 4.2017E-01 4.6078E-01 5.3342E-01 5.3376E-01 prteigrs : nnsclo,ikpt= 30 257 max resid (incl. the buffer)= 2.62907E-07 Non-SCF case, kpt 258 ( 0.02143 0.02143 0.00000), residuals and eigenvalues= 2.47E-13 6.57E-13 7.43E-13 8.32E-13 9.77E-13 6.00E-13 2.53E-13 9.83E-13 2.33E-13 3.13E-13 3.40E-13 4.85E-13 5.76E-13 2.89E-13 9.10E-13 6.11E-13 2.73E-13 3.06E-13 5.08E-13 4.80E-13 4.59E-13 8.28E-13 8.57E-13 1.96E-13 3.22E-13 3.53E-13 7.14E-13 4.40E-13 8.66E-08 2.23E-07 -2.1023E+00 -1.1531E+00 -1.1531E+00 -1.1531E+00 -9.6657E-01 -4.2250E-01 -3.7688E-01 -3.7682E-01 -3.0682E-01 -3.0676E-01 -3.0662E-01 1.0194E-01 1.0230E-01 1.0236E-01 1.7246E-01 1.7281E-01 1.7342E-01 2.0382E-01 2.0436E-01 2.0452E-01 2.5726E-01 2.5741E-01 2.5784E-01 3.4121E-01 3.4186E-01 4.1962E-01 4.1966E-01 4.6013E-01 5.3328E-01 5.3331E-01 prteigrs : nnsclo,ikpt= 30 258 max resid (incl. the buffer)= 2.22777E-07 Non-SCF case, kpt 259 ( 0.01429 0.01429 0.00000), residuals and eigenvalues= 3.26E-13 5.84E-13 5.15E-13 3.77E-13 6.66E-13 8.71E-13 3.30E-13 8.19E-13 4.14E-13 4.07E-13 5.31E-13 2.56E-13 8.25E-13 5.86E-13 3.99E-13 1.96E-13 5.56E-13 7.47E-13 6.20E-13 9.85E-13 7.76E-13 2.88E-13 6.65E-13 5.63E-13 7.88E-13 2.89E-13 3.42E-13 8.54E-13 4.80E-09 4.15E-08 -2.1023E+00 -1.1531E+00 -1.1531E+00 -1.1531E+00 -9.6658E-01 -4.2250E-01 -3.7684E-01 -3.7682E-01 -3.0684E-01 -3.0681E-01 -3.0674E-01 1.0219E-01 1.0235E-01 1.0238E-01 1.7299E-01 1.7315E-01 1.7342E-01 2.0444E-01 2.0468E-01 2.0475E-01 2.5699E-01 2.5706E-01 2.5725E-01 3.4103E-01 3.4132E-01 4.1928E-01 4.1929E-01 4.5967E-01 5.3314E-01 5.3324E-01 prteigrs : nnsclo,ikpt= 30 259 max resid (incl. the buffer)= 4.15180E-08 Non-SCF case, kpt 260 ( 0.00714 0.00714 0.00000), residuals and eigenvalues= 3.49E-13 7.64E-13 4.54E-13 3.98E-13 7.10E-13 8.06E-13 4.96E-13 9.16E-13 4.19E-13 3.83E-13 5.52E-13 2.47E-13 8.83E-13 4.39E-13 4.56E-13 2.96E-13 6.26E-13 7.57E-13 5.50E-13 8.35E-13 9.38E-13 3.67E-13 9.04E-13 3.26E-13 8.71E-13 2.83E-13 7.32E-13 6.75E-13 3.58E-10 7.89E-10 -2.1023E+00 -1.1531E+00 -1.1531E+00 -1.1531E+00 -9.6658E-01 -4.2250E-01 -3.7682E-01 -3.7681E-01 -3.0684E-01 -3.0684E-01 -3.0682E-01 1.0234E-01 1.0238E-01 1.0238E-01 1.7331E-01 1.7335E-01 1.7342E-01 2.0482E-01 2.0488E-01 2.0490E-01 2.5683E-01 2.5685E-01 2.5690E-01 3.4091E-01 3.4099E-01 4.1907E-01 4.1908E-01 4.5939E-01 5.3309E-01 5.3311E-01 prteigrs : nnsclo,ikpt= 30 260 max resid (incl. the buffer)= 7.88752E-10 Non-SCF case, kpt 261 ( 0.00000 0.00000 0.00000), residuals and eigenvalues= 3.84E-13 5.38E-13 3.04E-13 3.57E-13 8.55E-13 6.80E-13 2.28E-13 3.39E-13 3.70E-13 1.44E-13 4.62E-13 6.02E-13 5.85E-13 8.94E-13 6.13E-13 1.93E-13 5.48E-13 7.73E-13 2.20E-13 9.08E-13 2.22E-13 4.33E-13 7.96E-13 5.06E-13 7.27E-13 8.97E-13 3.84E-13 2.65E-13 3.67E-13 9.32E-13 -2.1023E+00 -1.1531E+00 -1.1531E+00 -1.1531E+00 -9.6658E-01 -4.2250E-01 -3.7681E-01 -3.7681E-01 -3.0685E-01 -3.0685E-01 -3.0685E-01 1.0239E-01 1.0239E-01 1.0239E-01 1.7342E-01 1.7342E-01 1.7342E-01 2.0494E-01 2.0494E-01 2.0494E-01 2.5678E-01 2.5678E-01 2.5678E-01 3.4087E-01 3.4087E-01 4.1900E-01 4.1900E-01 4.5930E-01 5.3307E-01 5.3307E-01 --- !ResultsGS iteration_state: {dtset: 3, } comment : Summary of ground state results lattice_vectors: - [ 7.2605000, 0.0000000, 0.0000000, ] - [ 0.0000000, 7.2605000, 0.0000000, ] - [ 0.0000000, 0.0000000, 7.2605000, ] lattice_lengths: [ 7.26050, 7.26050, 7.26050, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 3.8273624E+02 convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.999E-13, diffor: 0.000E+00, } etotal : -1.52077308E+02 entropy : 0.00000000E+00 fermie : 2.92707987E-01 cartesian_stress_tensor: null pressure_GPa: null xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, V] - [ 5.0000E-01, 5.0000E-01, 5.0000E-01, Sr] - [ 5.0000E-01, 0.0000E+00, 0.0000E+00, O] - [ 0.0000E+00, 5.0000E-01, 0.0000E+00, O] - [ 0.0000E+00, 0.0000E+00, 5.0000E-01, O] cartesian_forces: null force_length_stats: {min: null, max: null, mean: null, } ... ***** Print of fatbands activated ****** Number of atom: natsph = 5 atoms are = 1 2 3 4 5 (fatbands are in eV and are given for each value of L) Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.20000 11.31183667 2 2.20670 7.30508372 3 1.41465 4.56692005 4 1.41465 4.56692005 5 1.41465 4.56692005 PAW TEST: ==== Compensation charge inside spheres ============ Compensation charge over spherical meshes = 6.126444380230417 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 -0.52874 0.07211 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.07211 0.02109 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 -1.07638 0.00000 0.00000 0.26207 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 -1.07638 0.00000 0.00000 0.26207 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 -1.07638 0.00000 0.00000 0.26207 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.26207 0.00000 0.00000 0.16959 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.26207 0.00000 0.00000 0.16959 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.26207 0.00000 0.00000 0.16959 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.07801 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.07801 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.07814 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.07801 ... ... only 12 components have been written... Atom # 5 0.59370 -1.74040 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.74040 5.16557 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.29593 0.00000 0.00000 0.84626 0.00000 0.00000 0.00000 0.00000 0.00000 -0.29729 0.00000 0.00000 0.85313 0.00000 0.00000 0.00000 0.00000 0.00000 -0.29593 0.00000 0.00000 0.84626 0.00000 0.00000 0.84626 0.00000 0.00000 0.26118 0.00000 0.00000 0.00000 0.00000 0.00000 0.85313 0.00000 0.00000 0.22787 0.00000 0.00000 0.00000 0.00000 0.00000 0.84626 0.00000 0.00000 0.26118 Augmentation waves occupancies Rhoij: Atom # 1 1.99201 -0.06299 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... -0.06299 1.05979 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 1.99489 0.00000 0.00000 -0.03527 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 1.99489 0.00000 0.00000 -0.03527 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 1.99489 0.00000 0.00000 -0.03527 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 -0.03527 0.00000 0.00000 0.18286 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 -0.03527 0.00000 0.00000 0.18286 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 -0.03527 0.00000 0.00000 0.18286 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.71080 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.71080 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.80965 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.71080 ... ... only 12 components have been written... Atom # 5 1.98202 0.02838 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02838 0.00086 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.73572 0.00000 0.00000 0.02849 0.00000 0.00000 0.00000 0.00000 0.00000 1.77207 0.00000 0.00000 0.03965 0.00000 0.00000 0.00000 0.00000 0.00000 1.73572 0.00000 0.00000 0.02849 0.00000 0.00000 0.02849 0.00000 0.00000 0.00059 0.00000 0.00000 0.00000 0.00000 0.00000 0.03965 0.00000 0.00000 0.00108 0.00000 0.00000 0.00000 0.00000 0.00000 0.02849 0.00000 0.00000 0.00059 "PAW+U" part of augmentation waves occupancies Rhoij: Atom # 1 - L=2 ONLY 0.71080 0.00000 0.00000 0.00000 0.00000 0.05967 0.00000 0.00000 0.00000 0.00000 0.00000 0.71080 0.00000 0.00000 0.00000 0.00000 0.05967 0.00000 0.00000 0.00000 0.00000 0.00000 0.80965 0.00000 0.00000 0.00000 0.00000 0.16195 0.00000 0.00000 0.00000 0.00000 0.00000 0.71080 0.00000 0.00000 0.00000 0.00000 0.05967 0.00000 0.00000 0.00000 0.00000 0.00000 0.80965 0.00000 0.00000 0.00000 0.00000 0.16195 0.05967 0.00000 0.00000 0.00000 0.00000 0.01031 0.00000 0.00000 0.00000 0.00000 0.00000 0.05967 0.00000 0.00000 0.00000 0.00000 0.01031 0.00000 0.00000 0.00000 0.00000 0.00000 0.16195 0.00000 0.00000 0.00000 0.00000 0.03723 0.00000 0.00000 0.00000 0.00000 0.00000 0.05967 0.00000 0.00000 0.00000 0.00000 0.01031 0.00000 0.00000 0.00000 0.00000 0.00000 0.16195 0.00000 0.00000 0.00000 0.00000 0.03723 ---------- DFT+U DATA --------------------------------------------------- ====== For Atom 1, occupations for correlated orbitals. lpawu = 2 (This is PAW atomic orbital occupations) (For Wannier orbital occupations, refer to DFT+DMFT occupations above) == Occupation matrix for correlated orbitals: Up component only... 0.22113 0.00000 0.00000 0.00000 0.00000 0.00000 0.22113 0.00000 0.00000 0.00000 0.00000 0.00000 0.20550 0.00000 0.00000 0.00000 0.00000 0.00000 0.22113 0.00000 0.00000 0.00000 0.00000 0.00000 0.20550 ====================================================================================== == Start computation of Projected Local Orbitals Wannier functions == 30 == Lower and upper values of the selected bands 21 23 == Number of atoms 1 == Atoms selected 1 == Nb of angular momenta used for each atom 1 == Value of the angular momenta for atom 1 is : 1 == Value of the projectors for atom 1 is : -2 == For each k-point of the path, gives the eigenvalues (in eV) of the Hamiltonian in the Wannier basis (The band structure is shifted by fermie = 7.9649 eV ) Wannier band structure for atom 1 1 1.568 1.568 1.568 2 1.567 1.567 1.567 3 1.565 1.566 1.566 4 1.562 1.563 1.563 5 1.558 1.559 1.559 6 1.552 1.554 1.554 7 1.545 1.548 1.548 8 1.537 1.540 1.540 9 1.527 1.532 1.532 10 1.517 1.523 1.523 11 1.505 1.512 1.512 12 1.492 1.501 1.501 13 1.477 1.488 1.488 14 1.462 1.474 1.474 15 1.446 1.460 1.460 16 1.428 1.444 1.444 17 1.410 1.427 1.427 18 1.390 1.409 1.409 19 1.369 1.391 1.391 20 1.348 1.371 1.371 21 1.325 1.350 1.350 22 1.301 1.329 1.329 23 1.277 1.306 1.306 24 1.252 1.283 1.283 25 1.225 1.259 1.259 26 1.198 1.234 1.234 27 1.170 1.208 1.208 28 1.141 1.182 1.182 29 1.112 1.154 1.154 30 1.082 1.126 1.126 31 1.050 1.097 1.097 32 1.019 1.068 1.068 33 0.986 1.038 1.038 34 0.953 1.007 1.007 35 0.919 0.976 0.976 36 0.884 0.944 0.944 37 0.849 0.911 0.911 38 0.813 0.878 0.878 39 0.777 0.844 0.844 40 0.740 0.810 0.810 41 0.703 0.775 0.775 42 0.665 0.740 0.740 43 0.626 0.705 0.705 44 0.587 0.669 0.669 45 0.548 0.632 0.632 46 0.509 0.595 0.595 47 0.469 0.558 0.558 48 0.428 0.521 0.521 49 0.388 0.483 0.483 50 0.347 0.445 0.445 51 0.306 0.407 0.407 52 0.265 0.368 0.368 53 0.224 0.329 0.329 54 0.182 0.290 0.290 55 0.141 0.250 0.250 56 0.099 0.211 0.211 57 0.058 0.171 0.171 58 0.016 0.131 0.131 59 -0.025 0.090 0.090 60 -0.066 0.050 0.050 61 -0.107 0.009 0.009 62 -0.148 -0.032 -0.032 63 -0.188 -0.073 -0.073 64 -0.228 -0.114 -0.114 65 -0.268 -0.155 -0.155 66 -0.308 -0.197 -0.197 67 -0.347 -0.238 -0.238 68 -0.386 -0.280 -0.280 69 -0.424 -0.321 -0.321 70 -0.461 -0.363 -0.363 71 -0.498 -0.404 -0.404 72 -0.535 -0.445 -0.445 73 -0.571 -0.486 -0.486 74 -0.606 -0.527 -0.527 75 -0.640 -0.567 -0.567 76 -0.674 -0.607 -0.607 77 -0.706 -0.645 -0.645 78 -0.738 -0.683 -0.683 79 -0.768 -0.720 -0.720 80 -0.797 -0.756 -0.756 81 -0.825 -0.790 -0.790 82 -0.851 -0.822 -0.822 83 -0.875 -0.852 -0.852 84 -0.898 -0.879 -0.879 85 -0.918 -0.904 -0.904 86 -0.935 -0.926 -0.926 87 -0.950 -0.944 -0.944 88 -0.962 -0.959 -0.959 89 -0.971 -0.969 -0.969 90 -0.976 -0.976 -0.976 91 -0.978 -0.978 -0.978 92 -0.978 -0.975 -0.975 93 -0.977 -0.965 -0.965 94 -0.977 -0.949 -0.949 95 -0.976 -0.927 -0.927 96 -0.975 -0.900 -0.900 97 -0.973 -0.868 -0.868 98 -0.972 -0.831 -0.831 99 -0.970 -0.791 -0.791 100 -0.968 -0.746 -0.746 101 -0.966 -0.699 -0.699 102 -0.964 -0.649 -0.649 103 -0.961 -0.596 -0.596 104 -0.958 -0.541 -0.541 105 -0.956 -0.485 -0.485 106 -0.952 -0.428 -0.428 107 -0.949 -0.370 -0.370 108 -0.946 -0.310 -0.310 109 -0.942 -0.251 -0.251 110 -0.939 -0.191 -0.191 111 -0.935 -0.130 -0.130 112 -0.931 -0.070 -0.070 113 -0.928 -0.011 -0.011 114 -0.924 0.048 0.048 115 -0.920 0.107 0.107 116 -0.916 0.165 0.165 117 -0.912 0.222 0.222 118 -0.908 0.278 0.278 119 -0.904 0.332 0.332 120 -0.900 0.385 0.385 121 -0.896 0.437 0.437 122 -0.892 0.487 0.487 123 -0.889 0.536 0.536 124 -0.885 0.582 0.582 125 -0.882 0.626 0.626 126 -0.878 0.669 0.669 127 -0.875 0.709 0.709 128 -0.872 0.747 0.747 129 -0.869 0.782 0.782 130 -0.867 0.815 0.815 131 -0.864 0.846 0.846 132 -0.862 0.873 0.873 133 -0.860 0.898 0.898 134 -0.858 0.921 0.921 135 -0.856 0.940 0.940 136 -0.855 0.957 0.957 137 -0.854 0.970 0.970 138 -0.853 0.981 0.981 139 -0.852 0.988 0.988 140 -0.852 0.993 0.993 141 -0.852 0.994 0.994 142 -0.849 0.994 0.994 143 -0.841 0.994 0.994 144 -0.828 0.994 0.994 145 -0.809 0.993 0.994 146 -0.786 0.993 0.994 147 -0.758 0.992 0.993 148 -0.726 0.991 0.993 149 -0.691 0.991 0.993 150 -0.652 0.990 0.992 151 -0.610 0.990 0.992 152 -0.565 0.990 0.991 153 -0.518 0.990 0.990 154 -0.469 0.990 0.990 155 -0.418 0.989 0.991 156 -0.366 0.988 0.993 157 -0.312 0.988 0.995 158 -0.258 0.987 0.998 159 -0.203 0.986 1.001 160 -0.148 0.986 1.005 161 -0.092 0.985 1.011 162 -0.036 0.984 1.017 163 0.019 0.984 1.023 164 0.075 0.983 1.031 165 0.130 0.982 1.040 166 0.184 0.982 1.049 167 0.237 0.981 1.060 168 0.290 0.981 1.071 169 0.341 0.980 1.083 170 0.392 0.980 1.096 171 0.441 0.979 1.110 172 0.488 0.979 1.124 173 0.534 0.978 1.138 174 0.579 0.978 1.153 175 0.621 0.977 1.168 176 0.662 0.977 1.183 177 0.700 0.977 1.198 178 0.736 0.976 1.213 179 0.770 0.976 1.228 180 0.802 0.976 1.242 181 0.831 0.976 1.255 182 0.858 0.975 1.268 183 0.882 0.975 1.280 184 0.903 0.975 1.290 185 0.922 0.975 1.300 186 0.938 0.975 1.308 187 0.951 0.975 1.315 188 0.961 0.975 1.320 189 0.969 0.975 1.324 190 0.973 0.975 1.326 191 0.974 0.974 1.327 192 0.974 0.974 1.326 193 0.971 0.972 1.324 194 0.967 0.969 1.320 195 0.961 0.965 1.314 196 0.953 0.959 1.307 197 0.944 0.952 1.298 198 0.932 0.944 1.288 199 0.920 0.935 1.276 200 0.905 0.924 1.262 201 0.889 0.912 1.247 202 0.872 0.899 1.231 203 0.853 0.885 1.213 204 0.832 0.869 1.193 205 0.810 0.853 1.172 206 0.787 0.835 1.150 207 0.762 0.816 1.126 208 0.736 0.796 1.101 209 0.709 0.774 1.075 210 0.680 0.751 1.047 211 0.651 0.728 1.019 212 0.620 0.703 0.989 213 0.588 0.677 0.958 214 0.555 0.649 0.925 215 0.521 0.621 0.892 216 0.486 0.592 0.858 217 0.450 0.561 0.823 218 0.414 0.530 0.787 219 0.376 0.497 0.750 220 0.338 0.464 0.712 221 0.300 0.429 0.673 222 0.261 0.394 0.634 223 0.221 0.357 0.593 224 0.181 0.320 0.552 225 0.140 0.282 0.511 226 0.099 0.243 0.469 227 0.058 0.203 0.426 228 0.017 0.162 0.382 229 -0.025 0.121 0.338 230 -0.066 0.079 0.294 231 -0.108 0.037 0.248 232 -0.150 -0.006 0.203 233 -0.191 -0.050 0.157 234 -0.233 -0.093 0.110 235 -0.274 -0.138 0.063 236 -0.315 -0.182 0.015 237 -0.355 -0.227 -0.033 238 -0.395 -0.271 -0.081 239 -0.435 -0.316 -0.129 240 -0.474 -0.361 -0.178 241 -0.512 -0.405 -0.228 242 -0.550 -0.449 -0.277 243 -0.587 -0.492 -0.327 244 -0.623 -0.535 -0.376 245 -0.658 -0.577 -0.426 246 -0.692 -0.618 -0.475 247 -0.724 -0.658 -0.524 248 -0.756 -0.696 -0.572 249 -0.786 -0.733 -0.620 250 -0.814 -0.769 -0.666 251 -0.840 -0.802 -0.711 252 -0.865 -0.833 -0.755 253 -0.887 -0.862 -0.796 254 -0.908 -0.888 -0.834 255 -0.926 -0.911 -0.869 256 -0.941 -0.931 -0.900 257 -0.954 -0.947 -0.927 258 -0.964 -0.961 -0.949 259 -0.972 -0.970 -0.965 260 -0.976 -0.976 -0.974 261 -0.978 -0.978 -0.978 Print the psichi coefficients in data.plowann ====================================================================== Calculating and writing out Kohn-Sham electronic Structure file Using conjugate gradient wavefunctions and energies (kssform=3) outkss: Not allowed options found ! Program does not stop but _KSS file will not be created... outkss: see the log file for more information. ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 51.746E-14; max= 99.985E-14 0.5000 0.5000 0.5000 1 2.63958E-06 kpt; spin; max resid(k); each band: 6.64E-13 8.35E-13 2.13E-13 7.05E-13 7.85E-13 6.11E-13 2.32E-13 2.63E-13 5.35E-13 4.27E-13 3.99E-13 6.07E-13 7.90E-13 8.14E-13 8.99E-13 3.92E-13 6.84E-13 3.38E-13 5.84E-13 2.17E-13 3.45E-13 2.31E-13 7.63E-13 4.98E-13 1.23E-13 6.86E-13 4.50E-13 8.45E-13 2.90E-13 2.64E-06 0.4944 0.4944 0.4944 1 3.52239E-06 kpt; spin; max resid(k); each band: 3.29E-13 4.38E-13 1.56E-13 4.37E-13 4.57E-13 3.66E-13 9.42E-13 7.40E-13 3.72E-13 4.83E-13 3.69E-13 2.64E-13 5.70E-13 3.49E-13 5.88E-13 9.09E-13 2.21E-13 5.06E-13 5.27E-13 7.96E-13 4.79E-13 4.56E-13 2.27E-13 2.88E-13 7.49E-13 2.71E-13 6.20E-13 3.68E-13 3.98E-13 3.52E-06 0.4889 0.4889 0.4889 1 2.35094E-05 kpt; spin; max resid(k); each band: 4.72E-13 4.03E-13 1.90E-13 4.11E-13 5.37E-13 4.21E-13 2.46E-13 3.80E-13 3.22E-13 6.40E-13 6.25E-13 8.87E-13 4.64E-13 6.41E-13 5.15E-13 6.03E-13 1.99E-13 4.61E-13 4.17E-13 6.87E-13 7.81E-13 2.68E-13 8.77E-13 3.58E-13 7.84E-13 4.41E-13 2.59E-13 8.63E-13 4.90E-13 2.35E-05 0.4833 0.4833 0.4833 1 1.26900E-05 kpt; spin; max resid(k); each band: 5.71E-13 4.18E-13 1.99E-13 2.96E-13 5.75E-13 4.61E-13 1.63E-13 4.30E-13 3.38E-13 7.74E-13 5.99E-13 7.77E-13 3.27E-13 6.81E-13 5.43E-13 3.16E-13 1.54E-13 2.12E-13 5.17E-13 4.01E-13 9.53E-13 5.26E-13 3.15E-13 5.87E-13 5.66E-13 5.46E-13 3.72E-13 7.55E-13 3.51E-13 1.27E-05 0.4778 0.4778 0.4778 1 2.63922E-06 kpt; spin; max resid(k); each band: 5.46E-13 9.06E-13 7.93E-13 6.55E-13 5.74E-13 4.62E-13 6.02E-13 8.39E-13 3.22E-13 5.98E-13 6.01E-13 2.99E-13 4.54E-13 4.75E-13 2.88E-13 4.78E-13 8.16E-13 7.87E-13 2.10E-13 8.58E-13 4.40E-13 9.43E-13 2.82E-13 4.28E-13 6.97E-13 2.14E-13 6.13E-13 8.55E-13 1.83E-13 2.64E-06 0.4722 0.4722 0.4722 1 7.81062E-05 kpt; spin; max resid(k); each band: 3.90E-13 2.75E-13 3.83E-13 6.99E-13 3.92E-13 8.57E-13 4.67E-13 4.88E-13 3.00E-13 3.32E-13 3.11E-13 5.43E-13 4.62E-13 3.48E-13 2.69E-13 5.60E-13 4.21E-13 2.71E-13 5.56E-13 6.42E-13 9.19E-13 4.12E-13 8.16E-13 6.44E-13 6.52E-13 6.15E-13 5.46E-13 7.54E-13 4.26E-13 7.81E-05 0.4667 0.4667 0.4667 1 1.89929E-05 kpt; spin; max resid(k); each band: 3.61E-13 6.71E-13 2.56E-13 5.21E-13 3.25E-13 3.62E-13 4.70E-13 3.65E-13 4.55E-13 2.25E-13 2.29E-13 3.72E-13 3.12E-13 5.48E-13 2.29E-13 1.71E-13 1.86E-13 2.48E-13 7.00E-13 1.80E-13 5.23E-13 3.22E-13 9.89E-13 4.38E-13 1.19E-13 8.83E-13 7.82E-13 3.18E-13 3.86E-13 1.90E-05 0.4611 0.4611 0.4611 1 2.65309E-05 kpt; spin; max resid(k); each band: 4.62E-13 8.93E-13 6.31E-13 4.16E-13 3.27E-13 5.39E-13 4.19E-13 3.95E-13 4.12E-13 3.71E-13 3.67E-13 2.59E-13 2.96E-13 5.32E-13 3.12E-13 3.93E-13 5.01E-13 3.06E-13 2.61E-13 8.65E-13 2.22E-13 5.77E-13 4.94E-13 1.51E-13 8.33E-13 3.32E-13 5.74E-13 6.59E-13 1.70E-13 2.65E-05 0.4556 0.4556 0.4556 1 3.07666E-05 kpt; spin; max resid(k); each band: 4.89E-13 9.92E-13 7.00E-13 4.64E-13 3.31E-13 5.77E-13 3.96E-13 4.02E-13 4.23E-13 4.58E-13 3.83E-13 3.09E-13 3.39E-13 6.29E-13 2.76E-13 3.90E-13 4.93E-13 2.98E-13 2.75E-13 2.06E-13 2.10E-13 5.66E-13 4.30E-13 3.59E-13 7.33E-13 4.58E-13 8.65E-13 2.90E-13 1.86E-13 3.08E-05 0.4500 0.4500 0.4500 1 3.04342E-05 kpt; spin; max resid(k); each band: 5.08E-13 1.89E-13 7.33E-13 5.09E-13 3.18E-13 5.80E-13 3.99E-13 4.85E-13 4.43E-13 5.58E-13 3.71E-13 3.94E-13 3.66E-13 6.92E-13 2.49E-13 3.64E-13 4.47E-13 3.30E-13 3.26E-13 9.09E-13 1.61E-13 6.04E-13 4.07E-13 5.24E-13 4.98E-13 5.79E-13 8.55E-13 4.28E-13 2.15E-13 3.04E-05 0.4444 0.4444 0.4444 1 6.83648E-06 kpt; spin; max resid(k); each band: 4.98E-13 9.35E-13 7.68E-13 5.42E-13 7.43E-13 4.97E-13 6.28E-13 2.93E-13 6.30E-13 4.92E-13 6.19E-13 2.93E-13 9.51E-13 7.87E-13 4.34E-13 4.38E-13 5.14E-13 7.73E-13 8.28E-13 6.25E-13 6.51E-13 7.57E-13 9.06E-13 8.86E-13 5.89E-13 4.43E-13 2.34E-13 7.07E-13 7.84E-12 6.84E-06 0.4389 0.4389 0.4389 1 3.63140E-07 kpt; spin; max resid(k); each band: 2.76E-13 1.93E-13 5.19E-13 4.25E-13 3.99E-13 9.38E-13 8.48E-13 5.50E-13 5.67E-13 4.64E-13 8.14E-13 8.54E-13 9.42E-13 7.34E-13 5.68E-13 9.27E-13 7.48E-13 3.50E-13 5.48E-13 5.05E-13 6.38E-13 9.43E-13 6.35E-13 2.71E-13 4.83E-13 9.80E-13 4.89E-13 8.47E-13 9.85E-13 3.63E-07 0.4333 0.4333 0.4333 1 5.32998E-07 kpt; spin; max resid(k); each band: 2.77E-13 2.52E-13 8.90E-13 6.70E-13 4.60E-13 7.40E-13 3.87E-13 4.26E-13 5.01E-13 3.83E-13 4.76E-13 2.94E-13 3.06E-13 8.59E-14 4.86E-13 2.39E-13 3.11E-13 5.94E-13 7.19E-13 4.40E-13 5.46E-13 2.87E-13 1.37E-13 7.28E-13 3.44E-13 9.73E-13 1.49E-13 6.17E-13 3.57E-13 5.33E-07 0.4278 0.4278 0.4278 1 1.90081E-05 kpt; spin; max resid(k); each band: 4.35E-13 3.10E-13 3.43E-13 3.11E-13 2.12E-13 1.46E-13 3.66E-13 2.40E-13 1.89E-13 6.63E-13 3.77E-13 2.86E-13 4.38E-13 9.12E-13 4.78E-13 6.20E-13 8.71E-13 3.87E-13 9.31E-13 5.65E-13 3.32E-13 3.73E-13 4.56E-13 8.07E-13 7.36E-13 4.18E-13 1.95E-13 4.73E-13 7.59E-13 1.90E-05 0.4222 0.4222 0.4222 1 1.45386E-05 kpt; spin; max resid(k); each band: 4.50E-13 3.35E-13 3.22E-13 3.54E-13 2.14E-13 1.59E-13 3.65E-13 3.50E-13 1.86E-13 6.81E-13 3.34E-13 2.97E-13 5.88E-13 4.55E-13 5.20E-13 5.89E-13 6.88E-13 5.72E-13 8.80E-13 9.77E-13 2.97E-13 3.88E-13 4.35E-13 8.45E-13 6.91E-13 9.65E-13 1.08E-13 5.04E-13 9.14E-13 1.45E-05 0.4167 0.4167 0.4167 1 9.49612E-06 kpt; spin; max resid(k); each band: 4.77E-13 3.03E-13 2.85E-13 4.23E-13 9.99E-13 1.42E-13 3.56E-13 3.86E-13 2.09E-13 6.36E-13 3.22E-13 2.78E-13 6.77E-13 3.82E-13 5.42E-13 6.10E-13 7.67E-13 5.82E-13 7.85E-13 9.49E-13 2.85E-13 4.26E-13 5.36E-13 6.84E-13 5.18E-13 3.83E-13 1.71E-13 6.80E-13 1.65E-12 9.50E-06 0.4111 0.4111 0.4111 1 6.71715E-06 kpt; spin; max resid(k); each band: 5.02E-13 3.31E-13 2.60E-13 4.75E-13 9.55E-13 1.51E-13 3.18E-13 5.10E-13 2.18E-13 6.76E-13 3.69E-13 2.79E-13 7.00E-13 2.94E-13 5.68E-13 6.99E-13 7.59E-13 7.41E-13 6.56E-13 5.70E-13 2.57E-13 4.92E-13 5.46E-13 5.62E-13 9.32E-13 8.53E-13 8.89E-13 6.59E-13 2.56E-12 6.72E-06 0.4056 0.4056 0.4056 1 2.43260E-06 kpt; spin; max resid(k); each band: 2.06E-13 1.93E-13 6.21E-13 1.88E-13 3.90E-13 7.10E-13 6.23E-13 5.87E-13 3.67E-13 6.76E-13 1.32E-13 9.93E-13 4.09E-13 3.44E-13 6.43E-13 3.01E-13 2.81E-13 4.81E-13 6.84E-13 6.52E-13 8.18E-13 1.91E-13 2.77E-13 4.62E-13 5.05E-13 3.66E-13 5.22E-13 9.66E-13 2.17E-12 2.43E-06 0.4000 0.4000 0.4000 1 1.98228E-06 kpt; spin; max resid(k); each band: 9.70E-13 2.34E-13 7.64E-13 2.86E-13 4.39E-13 6.38E-13 6.01E-13 5.21E-13 5.03E-13 8.08E-13 3.98E-13 2.47E-13 4.95E-13 4.37E-13 7.86E-13 2.46E-13 2.03E-13 7.46E-13 8.79E-13 4.03E-13 6.68E-13 5.89E-13 9.51E-13 4.19E-13 4.41E-13 8.24E-13 6.74E-13 5.86E-13 1.15E-11 1.98E-06 0.3944 0.3944 0.3944 1 1.15731E-06 kpt; spin; max resid(k); each band: 6.68E-13 3.93E-13 3.85E-13 5.60E-13 4.07E-13 6.95E-13 5.74E-13 6.47E-13 2.81E-13 4.09E-13 6.37E-13 6.27E-13 4.98E-13 4.25E-13 1.96E-13 6.44E-13 7.43E-13 5.24E-13 7.22E-13 9.36E-13 2.63E-13 3.41E-13 2.89E-13 2.94E-13 9.45E-13 2.83E-13 4.81E-13 6.58E-13 5.38E-11 1.16E-06 0.3889 0.3889 0.3889 1 8.54716E-07 kpt; spin; max resid(k); each band: 6.98E-13 3.97E-13 3.94E-13 5.59E-13 4.03E-13 6.54E-13 6.26E-13 6.68E-13 2.37E-13 4.05E-13 6.09E-13 5.01E-13 6.94E-13 5.30E-13 8.72E-13 5.51E-13 7.37E-13 4.42E-13 4.63E-13 8.93E-13 7.62E-13 3.37E-13 6.96E-13 7.34E-13 6.57E-13 3.32E-13 3.98E-13 5.36E-13 7.47E-11 8.55E-07 0.3833 0.3833 0.3833 1 6.40512E-07 kpt; spin; max resid(k); each band: 7.13E-13 4.01E-13 4.05E-13 6.53E-13 4.04E-13 5.91E-13 6.53E-13 6.90E-13 8.60E-13 4.09E-13 5.55E-13 4.68E-13 8.99E-13 6.55E-13 7.56E-13 5.11E-13 7.81E-13 3.46E-13 3.18E-13 6.75E-13 5.65E-13 3.57E-13 4.41E-13 3.31E-13 5.94E-13 4.36E-13 9.18E-13 6.96E-13 9.99E-11 6.41E-07 0.3778 0.3778 0.3778 1 4.90693E-07 kpt; spin; max resid(k); each band: 6.96E-13 4.05E-13 4.16E-13 7.74E-13 4.06E-13 5.46E-13 6.78E-13 7.30E-13 6.88E-13 3.60E-13 5.29E-13 5.06E-13 1.24E-13 8.13E-13 6.96E-13 4.93E-13 8.46E-13 2.75E-13 2.96E-13 5.21E-13 4.33E-13 2.85E-13 3.66E-13 6.77E-13 6.93E-13 6.46E-13 4.29E-13 5.77E-13 1.27E-10 4.91E-07 0.3722 0.3722 0.3722 1 2.55864E-08 kpt; spin; max resid(k); each band: 8.41E-13 5.04E-13 3.92E-13 3.29E-13 8.44E-13 2.90E-13 3.30E-13 3.64E-13 3.18E-13 2.41E-13 2.22E-13 5.65E-13 1.94E-13 2.87E-13 4.15E-13 7.43E-13 5.69E-13 6.14E-13 5.23E-13 5.74E-13 4.82E-13 4.00E-13 5.16E-13 7.31E-13 4.80E-13 3.17E-13 8.29E-13 2.48E-13 1.21E-11 2.56E-08 0.3667 0.3667 0.3667 1 9.86622E-09 kpt; spin; max resid(k); each band: 9.11E-13 4.70E-13 4.18E-13 3.13E-13 8.54E-13 2.27E-13 3.85E-13 4.13E-13 2.95E-13 2.34E-13 8.34E-13 5.57E-13 2.12E-13 3.44E-13 3.46E-13 8.40E-13 5.77E-13 8.18E-13 4.13E-13 5.58E-13 5.18E-13 3.45E-13 5.02E-13 3.65E-13 6.09E-13 5.51E-13 4.46E-13 2.57E-13 7.67E-12 9.87E-09 0.3611 0.3611 0.3611 1 2.22772E-08 kpt; spin; max resid(k); each band: 5.72E-13 1.89E-13 6.33E-13 9.83E-13 1.82E-13 3.63E-13 3.76E-13 9.77E-13 8.35E-13 6.15E-13 2.42E-13 5.99E-13 8.03E-13 2.82E-13 9.04E-13 8.59E-13 6.78E-13 4.50E-13 2.66E-13 6.69E-13 8.90E-13 7.91E-13 8.76E-13 7.64E-13 3.06E-13 7.57E-13 3.13E-13 6.37E-13 1.77E-11 2.23E-08 0.3556 0.3556 0.3556 1 1.53622E-08 kpt; spin; max resid(k); each band: 5.89E-13 1.57E-13 7.32E-13 9.87E-13 1.90E-13 3.23E-13 3.87E-13 9.47E-13 7.79E-13 5.89E-13 2.23E-13 5.46E-13 7.62E-13 2.48E-13 6.94E-13 8.89E-13 4.09E-13 6.24E-13 2.31E-13 5.41E-13 7.88E-13 2.77E-13 6.54E-13 6.48E-13 9.48E-13 4.17E-13 3.83E-13 6.55E-13 1.37E-11 1.54E-08 0.3500 0.3500 0.3500 1 4.94011E-08 kpt; spin; max resid(k); each band: 2.62E-13 2.30E-13 6.45E-13 5.62E-13 6.35E-13 4.32E-13 3.96E-13 2.59E-13 1.90E-13 7.39E-13 6.05E-13 9.30E-13 5.16E-13 3.35E-13 3.75E-13 6.51E-13 8.10E-13 8.13E-13 4.50E-13 4.69E-13 3.64E-13 2.87E-13 4.13E-13 6.41E-13 5.53E-13 6.69E-13 5.73E-13 5.49E-13 2.68E-12 4.94E-08 0.3444 0.3444 0.3444 1 4.06185E-08 kpt; spin; max resid(k); each band: 2.70E-13 2.88E-13 5.49E-13 6.31E-13 7.29E-13 4.30E-13 4.37E-13 8.45E-13 1.94E-13 5.53E-13 5.79E-13 8.31E-13 4.92E-13 3.08E-13 4.43E-13 5.90E-13 6.71E-13 2.44E-13 3.36E-13 5.05E-13 3.16E-13 9.38E-13 3.75E-13 5.67E-13 3.06E-13 9.97E-13 4.39E-13 4.87E-13 2.27E-12 4.06E-08 0.3389 0.3389 0.3389 1 3.12388E-09 kpt; spin; max resid(k); each band: 2.75E-13 3.60E-13 4.58E-13 6.98E-13 8.50E-13 4.34E-13 4.68E-13 7.12E-13 1.96E-13 3.95E-13 5.44E-13 6.72E-13 4.86E-13 3.37E-13 5.25E-13 5.85E-13 5.87E-13 2.45E-13 3.35E-13 6.71E-13 2.75E-13 6.75E-13 4.07E-13 2.88E-13 3.93E-13 8.82E-13 4.61E-13 5.39E-13 7.70E-13 3.12E-09 0.3333 0.3333 0.3333 1 3.21528E-09 kpt; spin; max resid(k); each band: 2.82E-13 4.22E-13 4.22E-13 7.75E-13 2.40E-13 4.37E-13 5.86E-13 5.89E-13 2.02E-13 3.28E-13 4.96E-13 4.04E-13 4.88E-13 3.51E-13 6.15E-13 6.88E-13 6.62E-13 2.50E-13 3.84E-13 7.09E-13 2.23E-13 4.56E-13 4.17E-13 3.73E-13 4.75E-13 7.10E-13 4.43E-13 5.58E-13 2.40E-12 3.22E-09 0.3278 0.3278 0.3278 1 4.07328E-09 kpt; spin; max resid(k); each band: 2.50E-13 2.40E-13 6.18E-13 4.97E-13 6.50E-13 3.34E-13 7.38E-13 7.82E-13 4.88E-13 4.40E-13 6.16E-13 7.53E-13 2.88E-13 7.59E-13 4.74E-13 7.51E-13 4.82E-13 4.56E-13 7.16E-13 8.24E-13 3.93E-13 7.69E-13 6.62E-13 6.49E-13 7.52E-13 8.85E-13 4.62E-13 4.42E-13 1.93E-11 4.07E-09 0.3222 0.3222 0.3222 1 2.30448E-09 kpt; spin; max resid(k); each band: 9.10E-13 2.42E-13 3.26E-13 6.09E-13 5.21E-13 2.04E-13 5.89E-13 9.82E-13 5.40E-13 3.03E-13 3.50E-13 6.97E-13 8.92E-13 5.60E-13 4.15E-13 3.77E-13 2.50E-13 3.46E-13 2.61E-13 3.55E-13 2.69E-13 1.74E-13 2.28E-13 7.65E-13 9.62E-13 9.15E-13 1.54E-13 5.03E-13 1.15E-11 2.30E-09 0.3167 0.3167 0.3167 1 2.31508E-09 kpt; spin; max resid(k); each band: 9.23E-13 2.68E-13 4.34E-13 6.03E-13 4.45E-13 2.37E-13 4.42E-13 2.90E-13 4.21E-13 3.55E-13 3.13E-13 6.04E-13 6.72E-13 5.15E-13 7.56E-13 4.33E-13 3.19E-13 7.30E-13 5.09E-13 3.79E-13 9.50E-13 1.42E-13 2.11E-13 6.91E-13 8.36E-13 3.11E-13 9.13E-13 4.16E-13 8.77E-12 2.32E-09 0.3111 0.3111 0.3111 1 2.51695E-09 kpt; spin; max resid(k); each band: 9.66E-13 2.96E-13 5.69E-13 5.88E-13 3.83E-13 2.60E-13 3.49E-13 2.88E-13 3.26E-13 3.36E-13 2.88E-13 5.76E-13 4.67E-13 4.82E-13 1.64E-13 3.76E-13 3.28E-13 6.35E-13 6.00E-13 4.92E-13 7.02E-13 1.71E-13 2.19E-13 5.59E-13 9.83E-13 4.27E-13 7.12E-13 9.88E-13 6.42E-12 2.52E-09 0.3056 0.3056 0.3056 1 2.80597E-09 kpt; spin; max resid(k); each band: 2.60E-13 3.27E-13 7.40E-13 5.49E-13 3.44E-13 2.66E-13 4.15E-13 9.43E-13 3.89E-13 2.54E-13 2.69E-13 5.49E-13 5.83E-13 6.52E-13 2.38E-13 3.01E-13 4.08E-13 4.20E-13 7.90E-13 7.03E-13 7.48E-13 2.06E-13 2.31E-13 4.79E-13 4.61E-13 5.74E-13 1.29E-13 2.99E-13 4.20E-12 2.81E-09 0.3000 0.3000 0.3000 1 3.25815E-09 kpt; spin; max resid(k); each band: 6.63E-13 5.23E-13 2.62E-13 3.35E-13 4.93E-13 2.49E-13 3.57E-13 5.14E-13 9.79E-13 7.58E-13 4.59E-13 3.49E-13 6.01E-13 8.22E-13 8.41E-13 3.75E-13 5.91E-13 4.05E-13 5.61E-13 8.48E-13 7.06E-13 5.79E-13 7.98E-13 8.60E-13 6.54E-13 2.68E-13 6.46E-13 2.18E-13 2.56E-13 3.26E-09 0.2944 0.2944 0.2944 1 1.17229E-08 kpt; spin; max resid(k); each band: 3.97E-13 8.38E-13 7.18E-13 7.31E-13 6.90E-13 1.69E-13 9.14E-13 5.63E-13 2.61E-13 3.03E-13 8.38E-13 4.53E-13 4.11E-13 3.97E-13 5.55E-13 4.71E-13 4.52E-13 6.58E-13 7.31E-13 9.24E-13 2.83E-13 6.55E-13 6.96E-13 3.48E-13 3.60E-13 1.51E-13 2.69E-13 4.29E-13 4.70E-13 1.17E-08 0.2889 0.2889 0.2889 1 3.35789E-08 kpt; spin; max resid(k); each band: 5.60E-13 3.65E-13 8.33E-13 1.75E-13 6.28E-13 8.44E-13 5.51E-13 5.69E-13 4.48E-13 4.53E-13 4.32E-13 2.64E-13 7.46E-13 5.18E-13 4.25E-13 2.66E-13 1.39E-13 5.99E-13 5.16E-13 4.50E-13 8.23E-13 3.99E-13 3.03E-13 9.62E-13 2.18E-13 5.48E-14 3.36E-13 8.05E-13 2.06E-11 3.36E-08 0.2833 0.2833 0.2833 1 5.07277E-08 kpt; spin; max resid(k); each band: 7.99E-13 5.08E-13 2.62E-13 5.97E-13 4.27E-13 3.43E-13 5.53E-13 5.00E-13 2.37E-13 3.20E-13 2.29E-13 3.90E-13 2.64E-13 3.29E-13 3.63E-13 6.45E-13 1.49E-13 5.85E-13 7.24E-13 5.85E-13 5.84E-13 1.71E-13 2.74E-13 5.26E-13 2.74E-13 7.12E-14 6.51E-13 2.16E-13 1.23E-11 5.07E-08 0.2778 0.2778 0.2778 1 1.17917E-08 kpt; spin; max resid(k); each band: 8.92E-13 4.41E-13 2.89E-13 6.54E-13 7.75E-13 4.42E-13 6.52E-13 6.32E-13 4.93E-13 4.55E-13 2.96E-13 4.78E-13 4.91E-13 2.82E-13 4.17E-13 6.76E-13 1.81E-13 5.87E-13 5.28E-13 1.49E-13 7.23E-13 1.35E-13 2.60E-13 6.68E-13 3.78E-13 2.40E-13 5.96E-13 5.60E-13 1.42E-11 1.18E-08 0.2722 0.2722 0.2722 1 6.85528E-09 kpt; spin; max resid(k); each band: 8.98E-13 4.48E-13 2.72E-13 5.63E-13 7.40E-13 4.56E-13 6.85E-13 5.79E-13 5.06E-13 3.76E-13 3.15E-13 4.27E-13 4.49E-13 6.29E-13 1.24E-13 6.44E-13 1.60E-13 3.19E-13 3.39E-13 2.69E-13 5.72E-13 8.90E-13 9.16E-13 8.59E-13 5.25E-13 3.63E-13 8.16E-13 7.14E-13 1.07E-11 6.86E-09 0.2667 0.2667 0.2667 1 5.38642E-09 kpt; spin; max resid(k); each band: 6.28E-13 3.46E-13 9.00E-13 1.55E-13 7.81E-13 3.57E-13 6.23E-13 2.66E-13 4.38E-13 2.98E-13 3.02E-13 7.47E-13 3.34E-13 8.00E-13 3.59E-13 7.04E-13 2.84E-13 5.85E-13 5.60E-13 6.60E-13 8.99E-13 2.82E-13 3.00E-13 4.16E-13 5.06E-13 4.13E-13 3.07E-13 7.79E-13 2.20E-12 5.39E-09 0.2611 0.2611 0.2611 1 1.02963E-08 kpt; spin; max resid(k); each band: 4.74E-13 3.99E-13 4.05E-13 1.40E-13 1.32E-13 3.66E-13 3.88E-13 3.51E-13 2.82E-13 3.17E-13 2.21E-13 8.05E-13 3.79E-13 7.06E-13 7.35E-13 5.39E-13 2.70E-13 2.09E-13 4.12E-13 5.68E-13 2.82E-13 4.10E-13 3.56E-13 5.75E-13 4.35E-13 6.98E-13 8.73E-13 8.88E-13 3.41E-13 1.03E-08 0.2556 0.2556 0.2556 1 2.44708E-08 kpt; spin; max resid(k); each band: 4.83E-13 3.94E-13 4.44E-13 1.38E-13 1.26E-13 3.25E-13 3.67E-13 3.28E-13 3.06E-13 3.56E-13 2.73E-13 2.85E-13 3.84E-13 9.13E-13 6.88E-13 4.97E-13 3.59E-13 2.56E-13 5.33E-13 7.95E-13 3.34E-13 4.49E-13 4.76E-13 4.53E-13 3.28E-13 1.60E-13 3.40E-13 9.21E-13 9.42E-13 2.45E-08 0.2500 0.2500 0.2500 1 7.90243E-09 kpt; spin; max resid(k); each band: 4.83E-13 3.94E-13 4.95E-13 1.40E-13 9.43E-13 9.00E-13 3.36E-13 3.08E-13 3.40E-13 4.46E-13 3.45E-13 3.91E-13 4.31E-13 3.10E-13 6.79E-13 5.04E-13 3.57E-13 3.30E-13 6.54E-13 9.27E-13 4.26E-13 5.53E-13 5.55E-13 7.67E-13 6.74E-13 7.13E-13 8.32E-13 7.22E-13 2.14E-13 7.90E-09 0.2444 0.2444 0.2444 1 7.31654E-09 kpt; spin; max resid(k); each band: 4.77E-13 3.96E-13 5.47E-13 1.46E-13 8.45E-13 7.35E-13 3.15E-13 2.92E-13 3.85E-13 5.68E-13 4.51E-13 5.13E-13 6.30E-13 4.81E-13 6.54E-13 4.97E-13 8.62E-13 4.23E-13 6.88E-13 4.34E-13 5.74E-13 6.98E-13 6.54E-13 8.40E-13 8.02E-13 4.38E-13 6.63E-13 5.37E-13 3.09E-13 7.32E-09 0.2389 0.2389 0.2389 1 1.93757E-08 kpt; spin; max resid(k); each band: 4.55E-13 3.52E-13 5.90E-13 1.53E-13 7.07E-13 4.69E-13 2.95E-13 2.68E-13 4.38E-13 7.12E-13 5.57E-13 6.35E-13 7.57E-13 6.45E-13 5.24E-13 3.49E-13 2.54E-13 5.53E-13 7.00E-13 9.09E-13 6.49E-13 7.21E-13 8.30E-13 6.77E-13 4.42E-13 5.67E-13 7.39E-13 9.49E-13 2.01E-13 1.94E-08 0.2333 0.2333 0.2333 1 2.34754E-07 kpt; spin; max resid(k); each band: 4.14E-13 2.88E-13 3.14E-13 6.85E-13 3.98E-13 8.21E-13 2.57E-13 5.82E-13 3.17E-13 4.09E-13 6.14E-13 4.19E-13 3.15E-13 5.28E-13 5.42E-13 8.80E-13 4.58E-13 8.50E-13 4.32E-13 2.62E-13 3.53E-13 5.30E-13 5.41E-13 2.53E-13 1.81E-13 2.04E-13 9.19E-13 8.27E-13 1.28E-12 2.35E-07 0.2278 0.2278 0.2278 1 3.09569E-07 kpt; spin; max resid(k); each band: 5.59E-13 5.13E-13 2.58E-13 7.32E-13 3.80E-13 6.07E-13 2.66E-13 4.05E-13 2.01E-13 4.34E-13 4.34E-13 3.41E-13 3.01E-13 3.98E-13 4.71E-13 6.29E-13 6.12E-13 5.34E-13 2.20E-13 5.97E-13 2.11E-13 6.19E-13 5.48E-13 6.42E-13 5.93E-13 4.35E-13 5.11E-13 3.75E-13 3.58E-13 3.10E-07 0.2222 0.2222 0.2222 1 3.06874E-07 kpt; spin; max resid(k); each band: 3.25E-13 8.87E-13 3.40E-13 7.15E-13 4.28E-13 6.60E-13 5.28E-13 5.37E-13 4.88E-13 7.42E-13 3.62E-13 4.84E-13 8.90E-13 6.16E-13 2.78E-13 1.82E-13 4.90E-13 3.19E-13 4.21E-13 1.84E-13 4.15E-13 1.14E-13 2.56E-13 2.67E-13 2.47E-13 8.56E-13 3.89E-13 4.16E-13 8.66E-13 3.07E-07 0.2167 0.2167 0.2167 1 4.99241E-08 kpt; spin; max resid(k); each band: 5.16E-13 7.66E-13 1.91E-13 3.23E-13 9.74E-13 8.93E-13 6.56E-13 7.75E-13 2.01E-13 7.44E-13 2.87E-13 9.49E-13 9.26E-13 4.43E-13 8.01E-13 5.69E-13 7.21E-13 2.12E-13 3.15E-13 2.97E-13 2.64E-13 5.55E-13 2.21E-13 3.71E-13 4.43E-13 2.78E-13 6.82E-13 8.89E-13 4.00E-14 4.99E-08 0.2111 0.2111 0.2111 1 1.49791E-07 kpt; spin; max resid(k); each band: 5.45E-13 6.87E-13 1.87E-13 3.63E-13 8.17E-13 8.99E-13 6.17E-13 7.33E-13 2.05E-13 8.06E-13 2.47E-13 9.29E-13 6.16E-13 5.77E-13 8.94E-13 5.56E-13 9.17E-13 2.42E-13 3.84E-13 3.14E-13 2.18E-13 5.20E-13 3.01E-13 4.14E-13 4.35E-13 4.09E-13 5.90E-13 2.99E-13 1.48E-13 1.50E-07 0.2056 0.2056 0.2056 1 4.47548E-07 kpt; spin; max resid(k); each band: 5.83E-13 6.13E-13 1.91E-13 3.57E-13 7.00E-13 9.34E-13 5.79E-13 6.17E-13 2.35E-13 8.81E-13 2.20E-13 9.21E-13 2.54E-13 8.20E-13 1.15E-13 2.54E-13 2.51E-13 4.76E-13 7.13E-13 2.85E-13 2.04E-13 4.14E-13 3.99E-13 2.72E-13 2.79E-13 2.46E-13 3.43E-13 3.62E-13 2.67E-13 4.48E-07 0.2000 0.2000 0.2000 1 3.54652E-07 kpt; spin; max resid(k); each band: 2.78E-13 4.90E-13 3.99E-13 6.45E-13 3.16E-13 4.41E-13 4.92E-13 3.70E-13 3.93E-13 4.18E-13 4.99E-13 2.43E-13 5.20E-13 4.32E-13 7.63E-13 2.73E-13 3.34E-13 9.13E-13 2.59E-13 7.71E-13 3.95E-13 4.47E-13 3.45E-13 7.25E-13 4.68E-13 5.65E-13 5.07E-13 7.84E-13 7.53E-13 3.55E-07 0.1944 0.1944 0.1944 1 9.92370E-07 kpt; spin; max resid(k); each band: 4.83E-13 2.18E-13 7.46E-13 8.26E-13 3.22E-13 9.18E-13 4.37E-13 2.37E-13 5.02E-13 2.66E-13 6.44E-13 3.48E-13 5.92E-13 2.86E-13 2.99E-13 9.41E-13 2.62E-13 4.18E-13 7.50E-13 5.56E-13 2.65E-13 3.67E-13 9.28E-13 6.36E-13 7.95E-13 6.91E-13 6.96E-13 3.00E-13 7.05E-13 9.92E-07 0.1889 0.1889 0.1889 1 1.79828E-06 kpt; spin; max resid(k); each band: 4.87E-13 2.61E-13 7.46E-13 1.90E-13 3.28E-13 9.62E-13 4.58E-13 2.65E-13 5.03E-13 2.22E-13 3.17E-13 4.03E-13 6.56E-13 2.00E-13 3.57E-13 3.24E-13 3.13E-13 1.27E-13 3.17E-13 9.68E-13 5.46E-13 2.81E-13 2.04E-13 1.95E-13 6.50E-13 4.26E-13 4.65E-13 1.00E-12 2.44E-13 1.80E-06 0.1833 0.1833 0.1833 1 5.45765E-07 kpt; spin; max resid(k); each band: 3.77E-13 2.61E-13 2.17E-13 5.15E-13 9.29E-13 4.63E-13 3.86E-13 8.87E-13 4.37E-13 4.93E-13 4.25E-13 4.92E-13 7.24E-13 4.10E-13 5.76E-13 4.00E-13 3.40E-13 5.41E-13 5.13E-13 9.48E-13 6.39E-13 7.04E-13 2.96E-13 5.78E-13 8.93E-13 4.68E-13 5.62E-13 5.10E-13 2.20E-14 5.46E-07 0.1778 0.1778 0.1778 1 6.82361E-07 kpt; spin; max resid(k); each band: 4.36E-13 4.03E-13 2.32E-13 5.08E-13 9.74E-13 5.01E-13 5.55E-13 5.98E-13 4.24E-13 3.88E-13 4.44E-13 2.70E-13 6.93E-13 3.51E-13 5.74E-13 3.47E-13 3.15E-13 4.79E-13 1.49E-13 5.92E-13 2.58E-13 3.22E-13 2.07E-13 7.34E-13 3.95E-13 5.39E-13 5.17E-13 5.46E-13 2.26E-13 6.82E-07 0.1722 0.1722 0.1722 1 1.60412E-06 kpt; spin; max resid(k); each band: 6.29E-13 3.75E-13 2.29E-13 6.17E-13 2.64E-13 5.27E-13 3.74E-13 7.61E-13 4.69E-13 4.02E-13 5.09E-13 6.07E-13 6.94E-13 3.26E-13 6.79E-13 3.28E-13 3.04E-13 5.18E-13 8.92E-13 6.00E-13 5.04E-13 4.60E-13 2.23E-13 8.45E-13 7.88E-13 1.80E-13 5.85E-13 3.52E-13 7.90E-14 1.60E-06 0.1667 0.1667 0.1667 1 3.61152E-07 kpt; spin; max resid(k); each band: 7.49E-13 3.63E-13 3.39E-13 1.09E-13 7.05E-13 4.37E-13 6.49E-13 3.25E-13 3.90E-13 5.45E-13 5.64E-13 8.36E-13 4.21E-13 5.99E-13 6.13E-13 5.76E-13 2.19E-13 6.88E-13 4.81E-13 2.78E-13 2.99E-13 8.57E-13 3.26E-13 8.62E-13 6.22E-13 3.99E-13 3.55E-13 7.61E-13 1.47E-13 3.61E-07 0.1611 0.1611 0.1611 1 1.53712E-07 kpt; spin; max resid(k); each band: 4.61E-13 5.08E-13 4.93E-13 8.06E-13 8.19E-13 5.87E-13 2.80E-13 2.33E-13 2.74E-13 7.37E-14 6.58E-13 9.32E-13 5.70E-13 6.82E-13 5.86E-13 2.54E-13 7.88E-13 3.07E-13 2.72E-13 7.17E-13 4.83E-13 4.41E-13 3.20E-13 1.28E-13 3.98E-13 7.19E-13 5.94E-13 8.77E-13 4.03E-13 1.54E-07 0.1556 0.1556 0.1556 1 1.56538E-07 kpt; spin; max resid(k); each band: 4.58E-13 5.79E-13 4.13E-13 8.30E-13 9.54E-13 5.80E-13 9.45E-13 4.26E-13 3.21E-13 7.16E-14 7.05E-13 7.65E-13 5.58E-13 6.27E-13 4.33E-13 2.24E-13 8.72E-13 8.48E-13 5.53E-13 5.62E-13 6.48E-13 4.14E-13 2.22E-13 1.48E-13 4.92E-13 4.50E-13 3.52E-13 9.11E-13 3.99E-13 1.57E-07 0.1500 0.1500 0.1500 1 6.40899E-07 kpt; spin; max resid(k); each band: 4.82E-13 5.22E-13 4.34E-13 8.58E-13 8.90E-13 4.87E-13 8.51E-13 4.90E-13 3.07E-13 7.77E-14 6.39E-13 6.79E-13 6.80E-13 6.55E-13 8.58E-13 8.95E-13 4.25E-13 3.50E-13 4.20E-13 6.94E-13 4.66E-13 5.89E-13 2.18E-13 1.37E-13 4.74E-13 5.75E-13 3.61E-13 9.46E-13 4.36E-13 6.41E-07 0.1444 0.1444 0.1444 1 2.14473E-05 kpt; spin; max resid(k); each band: 4.47E-13 4.24E-13 6.43E-13 8.23E-13 8.22E-13 4.49E-13 9.06E-13 4.41E-13 2.48E-13 9.52E-14 6.10E-13 7.65E-13 9.44E-13 8.07E-13 5.20E-13 2.20E-13 5.29E-13 5.08E-13 5.79E-13 5.97E-13 2.79E-13 5.89E-13 1.93E-13 6.35E-13 8.20E-13 4.23E-13 2.85E-13 8.81E-13 3.45E-13 2.14E-05 0.1389 0.1389 0.1389 1 3.82180E-07 kpt; spin; max resid(k); each band: 3.53E-13 7.45E-13 2.25E-13 4.80E-13 4.85E-13 4.40E-13 1.94E-13 8.10E-13 2.03E-13 3.55E-13 2.18E-13 5.13E-13 6.63E-13 3.74E-13 5.29E-13 8.03E-13 1.97E-13 5.34E-13 2.82E-13 5.36E-13 3.09E-13 4.64E-13 2.26E-13 9.45E-13 3.74E-13 7.11E-13 7.43E-13 4.51E-13 4.66E-13 3.82E-07 0.1333 0.1333 0.1333 1 1.59223E-06 kpt; spin; max resid(k); each band: 3.64E-13 8.14E-13 8.67E-13 5.83E-13 4.50E-13 4.48E-13 1.81E-13 7.50E-13 6.62E-13 8.03E-13 2.88E-13 4.89E-13 5.25E-13 3.37E-13 6.40E-13 2.88E-13 1.99E-13 3.20E-13 2.80E-13 5.84E-13 5.30E-13 5.45E-13 2.34E-13 9.29E-13 3.98E-13 5.63E-13 9.52E-13 3.48E-13 3.15E-13 1.59E-06 0.1278 0.1278 0.1278 1 2.49913E-05 kpt; spin; max resid(k); each band: 6.40E-13 2.05E-13 7.12E-13 2.52E-13 3.65E-13 8.38E-13 2.41E-13 3.00E-13 6.30E-13 2.41E-13 5.67E-13 3.47E-13 6.75E-13 7.41E-13 3.12E-13 1.78E-13 2.57E-13 2.11E-13 9.78E-13 5.88E-13 9.48E-13 8.43E-13 5.68E-13 7.17E-13 6.46E-13 4.92E-13 9.88E-13 6.13E-13 6.04E-13 2.50E-05 0.1222 0.1222 0.1222 1 8.58088E-06 kpt; spin; max resid(k); each band: 6.17E-13 2.24E-13 7.40E-13 9.72E-13 3.57E-13 7.60E-13 3.41E-13 9.40E-13 4.23E-13 1.89E-13 5.82E-13 3.75E-13 7.77E-13 6.55E-13 9.12E-13 9.42E-13 3.13E-13 3.35E-13 4.87E-13 3.53E-13 8.28E-13 5.76E-13 6.69E-13 5.77E-13 3.63E-13 3.24E-13 6.84E-13 9.15E-13 5.07E-13 8.58E-06 0.1167 0.1167 0.1167 1 2.34925E-06 kpt; spin; max resid(k); each band: 6.35E-13 2.25E-13 8.60E-13 7.43E-13 4.00E-13 6.73E-13 4.28E-13 8.54E-13 2.60E-13 2.25E-13 6.18E-13 4.38E-13 2.29E-13 6.42E-13 9.84E-13 9.43E-13 3.12E-13 6.54E-13 4.74E-13 3.15E-13 6.91E-13 5.66E-13 5.21E-13 4.34E-13 3.08E-13 6.51E-13 9.16E-13 3.06E-13 4.02E-13 2.35E-06 0.1111 0.1111 0.1111 1 5.00919E-07 kpt; spin; max resid(k); each band: 7.27E-13 2.28E-13 8.37E-13 4.99E-13 4.91E-13 4.56E-13 3.78E-13 7.41E-13 1.43E-13 1.57E-13 5.74E-13 4.31E-13 2.31E-13 7.32E-13 5.28E-13 1.96E-13 5.86E-13 2.65E-13 5.37E-13 3.62E-13 2.65E-13 2.86E-13 5.14E-13 3.91E-13 3.63E-13 5.86E-13 7.29E-13 6.60E-13 8.60E-13 5.01E-07 0.1056 0.1056 0.1056 1 1.08056E-08 kpt; spin; max resid(k); each band: 4.90E-13 2.93E-13 4.69E-13 9.54E-13 3.79E-13 9.46E-13 3.17E-13 3.70E-13 6.94E-13 6.77E-13 2.94E-13 7.48E-13 8.05E-13 7.66E-13 4.23E-13 5.14E-13 3.45E-13 2.35E-13 2.63E-13 3.10E-13 7.31E-13 5.83E-13 8.91E-13 2.26E-13 2.47E-13 1.10E-13 3.73E-13 2.24E-13 6.86E-13 1.08E-08 0.1000 0.1000 0.1000 1 8.37653E-08 kpt; spin; max resid(k); each band: 5.89E-13 2.68E-13 3.68E-13 7.18E-13 2.31E-13 5.28E-13 3.51E-13 4.15E-13 3.10E-13 2.56E-13 5.73E-13 4.76E-13 2.92E-13 5.45E-13 3.88E-13 6.39E-13 8.38E-13 7.95E-13 8.66E-13 5.80E-13 3.34E-13 8.15E-13 5.35E-13 3.70E-13 8.71E-13 4.59E-13 6.55E-13 3.30E-13 8.38E-08 6.68E-13 0.0944 0.0944 0.0944 1 2.37314E-06 kpt; spin; max resid(k); each band: 4.31E-13 9.09E-13 5.66E-13 2.50E-13 2.49E-13 3.33E-13 3.52E-13 3.55E-13 4.93E-13 6.24E-13 9.38E-13 8.11E-13 4.22E-13 9.19E-13 4.30E-13 3.18E-13 4.48E-13 6.11E-13 5.13E-13 7.89E-13 4.77E-13 4.58E-13 8.05E-13 6.53E-13 3.00E-13 7.08E-13 8.16E-13 7.72E-13 2.37E-06 9.40E-13 0.0889 0.0889 0.0889 1 9.72221E-07 kpt; spin; max resid(k); each band: 3.80E-13 8.96E-13 5.07E-13 9.32E-13 2.58E-13 8.00E-13 2.31E-13 3.58E-13 3.68E-13 4.53E-13 4.59E-13 7.06E-13 4.25E-13 8.78E-13 4.72E-13 3.91E-13 5.14E-13 3.03E-13 6.08E-13 1.80E-13 9.52E-13 2.19E-13 7.05E-13 8.31E-13 5.03E-13 3.64E-13 8.39E-13 3.96E-13 9.72E-07 9.85E-13 0.0833 0.0833 0.0833 1 1.65935E-06 kpt; spin; max resid(k); each band: 3.74E-13 8.35E-13 5.59E-13 6.59E-13 2.42E-13 5.96E-13 2.44E-13 3.97E-13 9.47E-13 3.39E-13 3.43E-13 6.76E-13 7.81E-13 8.71E-13 6.09E-13 4.48E-13 5.10E-13 2.85E-13 8.33E-13 2.03E-13 3.74E-13 2.75E-13 8.13E-13 6.92E-13 2.74E-13 1.99E-13 5.53E-13 6.22E-13 1.66E-06 9.69E-13 0.0778 0.0778 0.0778 1 2.37689E-06 kpt; spin; max resid(k); each band: 3.84E-13 8.51E-13 5.85E-13 5.67E-13 2.20E-13 4.46E-13 2.64E-13 4.04E-13 2.62E-13 3.31E-13 2.72E-13 7.01E-13 2.89E-13 8.92E-13 8.24E-13 4.76E-13 4.08E-13 3.69E-13 7.80E-13 7.45E-13 3.77E-13 2.61E-13 8.46E-13 7.07E-13 9.48E-13 4.12E-13 5.18E-13 6.39E-13 2.38E-06 8.24E-13 0.0722 0.0722 0.0722 1 4.16013E-06 kpt; spin; max resid(k); each band: 3.12E-13 5.47E-13 3.10E-13 9.17E-13 5.43E-13 3.53E-13 2.78E-13 9.48E-13 6.86E-13 2.56E-13 9.23E-13 1.85E-13 8.02E-13 8.43E-13 2.57E-13 7.78E-13 3.22E-13 2.08E-13 4.05E-13 2.59E-13 7.04E-13 4.06E-13 6.16E-13 4.92E-13 6.10E-13 3.60E-13 6.97E-13 4.20E-13 4.16E-06 6.46E-13 0.0667 0.0667 0.0667 1 1.33344E-06 kpt; spin; max resid(k); each band: 5.52E-13 3.57E-13 8.45E-13 3.78E-13 7.08E-13 5.73E-13 4.80E-13 6.07E-13 8.54E-13 3.77E-13 3.55E-13 8.17E-13 7.54E-13 3.80E-13 3.91E-13 3.20E-13 6.35E-13 3.90E-13 2.29E-13 4.55E-13 2.81E-13 1.81E-13 9.16E-13 3.52E-13 5.99E-13 2.82E-13 6.55E-13 9.32E-13 1.33E-06 6.15E-13 0.0611 0.0611 0.0611 1 2.89127E-07 kpt; spin; max resid(k); each band: 2.39E-13 5.35E-13 4.20E-13 3.06E-13 6.85E-13 8.94E-13 2.84E-13 2.16E-13 7.37E-13 3.58E-13 3.03E-13 4.08E-13 2.13E-13 4.69E-13 6.54E-13 4.75E-13 7.80E-13 6.43E-13 2.54E-13 5.60E-13 5.21E-13 4.98E-13 6.92E-13 2.10E-13 2.73E-13 5.19E-13 8.28E-13 3.66E-13 2.89E-07 9.79E-13 0.0556 0.0556 0.0556 1 2.84130E-07 kpt; spin; max resid(k); each band: 2.17E-13 5.94E-13 6.03E-13 4.12E-13 8.68E-13 1.97E-13 2.84E-13 1.94E-13 2.38E-13 2.45E-13 3.03E-13 9.91E-13 1.92E-13 4.19E-13 6.85E-13 3.11E-13 2.52E-13 6.45E-13 2.27E-13 5.40E-13 8.80E-13 3.81E-13 7.83E-13 7.49E-13 4.27E-13 4.25E-13 7.63E-13 7.15E-13 2.84E-07 4.54E-13 0.0500 0.0500 0.0500 1 2.89317E-07 kpt; spin; max resid(k); each band: 2.01E-13 6.73E-13 8.53E-13 4.81E-13 3.87E-13 1.97E-13 2.72E-13 1.59E-13 2.52E-13 2.47E-13 2.80E-13 7.10E-13 1.90E-13 3.35E-13 7.78E-13 2.80E-13 2.50E-13 6.02E-13 2.14E-13 4.89E-13 2.17E-13 3.38E-13 7.97E-13 6.86E-13 6.16E-13 2.83E-13 6.46E-13 4.96E-13 2.89E-07 5.63E-13 0.0444 0.0444 0.0444 1 1.94057E-06 kpt; spin; max resid(k); each band: 3.72E-13 5.82E-13 7.20E-13 5.45E-13 8.58E-13 2.92E-13 3.89E-13 7.64E-13 2.28E-13 3.98E-13 1.96E-13 3.36E-13 2.64E-13 4.49E-13 8.36E-13 4.89E-13 2.98E-13 6.54E-13 5.91E-13 8.98E-13 6.90E-13 3.52E-13 3.42E-13 4.83E-13 7.44E-13 4.75E-13 5.51E-13 8.62E-13 1.94E-06 6.81E-13 0.0389 0.0389 0.0389 1 5.71325E-08 kpt; spin; max resid(k); each band: 6.75E-13 2.80E-13 5.07E-13 3.09E-13 3.96E-13 1.91E-13 7.85E-13 4.41E-13 5.58E-13 5.83E-13 1.78E-13 6.38E-13 3.20E-13 2.84E-13 9.03E-13 6.06E-13 3.84E-13 3.29E-13 7.15E-13 4.26E-13 2.33E-13 4.19E-13 6.82E-13 2.69E-13 8.85E-13 4.88E-13 5.60E-13 5.25E-13 5.71E-08 6.76E-13 0.0333 0.0333 0.0333 1 7.23569E-08 kpt; spin; max resid(k); each band: 5.84E-13 6.08E-13 3.92E-13 1.75E-13 5.60E-13 4.70E-13 4.11E-13 8.16E-13 5.40E-13 7.45E-13 8.59E-13 7.64E-13 5.62E-13 3.29E-13 3.61E-13 1.96E-13 5.69E-13 9.81E-13 5.82E-13 9.19E-13 4.38E-13 5.11E-13 4.78E-13 9.40E-13 3.83E-13 6.52E-13 7.49E-13 6.86E-13 7.24E-08 9.47E-13 0.0278 0.0278 0.0278 1 9.98780E-09 kpt; spin; max resid(k); each band: 7.99E-13 2.76E-13 8.14E-13 4.72E-13 7.59E-13 3.64E-13 5.40E-13 9.21E-13 9.18E-13 1.30E-13 5.71E-13 1.89E-13 3.21E-13 6.92E-13 2.04E-13 4.71E-13 6.41E-13 4.40E-13 5.69E-13 1.96E-13 5.26E-13 3.52E-13 7.18E-13 3.92E-13 5.30E-13 6.69E-13 4.02E-13 5.95E-13 9.99E-09 4.53E-13 0.0222 0.0222 0.0222 1 2.14855E-08 kpt; spin; max resid(k); each band: 8.47E-13 2.15E-13 5.13E-13 3.10E-13 2.32E-13 3.09E-13 4.62E-13 3.91E-13 8.07E-14 2.01E-13 4.78E-13 6.19E-13 8.11E-13 9.34E-13 5.28E-13 2.84E-13 4.51E-13 5.09E-13 1.91E-13 2.17E-13 6.05E-13 5.19E-13 7.50E-13 6.42E-13 6.80E-13 4.28E-13 7.64E-13 5.93E-13 2.15E-08 8.81E-13 0.0167 0.0167 0.0167 1 8.04152E-08 kpt; spin; max resid(k); each band: 3.47E-13 3.02E-13 7.77E-13 6.58E-13 6.60E-13 7.34E-13 5.72E-13 4.44E-13 1.69E-13 3.09E-13 5.89E-13 2.32E-13 3.77E-13 7.16E-13 4.02E-13 4.98E-13 5.60E-13 1.74E-13 2.70E-13 7.34E-13 5.88E-13 4.51E-13 6.11E-13 3.17E-13 3.85E-13 1.70E-13 3.41E-13 5.10E-13 8.04E-08 2.22E-13 0.0111 0.0111 0.0111 1 4.98600E-09 kpt; spin; max resid(k); each band: 3.49E-13 3.37E-13 8.54E-13 6.53E-13 6.67E-13 6.38E-13 6.65E-13 5.37E-13 1.67E-13 3.63E-13 5.80E-13 2.77E-13 3.96E-13 8.73E-13 4.30E-13 5.77E-13 5.63E-13 1.91E-13 3.78E-13 8.27E-13 3.33E-13 6.56E-13 4.81E-13 2.82E-13 3.57E-13 7.57E-13 3.79E-13 4.51E-13 4.99E-09 9.11E-13 0.0056 0.0056 0.0056 1 1.71097E-10 kpt; spin; max resid(k); each band: 3.61E-13 5.57E-13 9.50E-13 6.78E-13 7.19E-13 6.67E-13 7.39E-13 6.30E-13 1.86E-13 3.93E-13 4.84E-13 2.89E-13 3.22E-13 8.75E-13 4.36E-13 8.48E-13 6.27E-13 7.49E-13 4.11E-13 7.31E-13 3.97E-13 5.59E-13 5.06E-13 2.53E-13 3.60E-13 7.32E-13 3.66E-13 4.74E-13 1.71E-10 1.71E-13 0.0000 0.0000 0.0000 1 9.32187E-13 kpt; spin; max resid(k); each band: 3.84E-13 5.38E-13 3.04E-13 3.57E-13 8.55E-13 6.80E-13 2.28E-13 3.39E-13 3.70E-13 1.44E-13 4.62E-13 6.02E-13 5.85E-13 8.94E-13 6.13E-13 1.93E-13 5.48E-13 7.73E-13 2.20E-13 9.08E-13 2.22E-13 4.33E-13 7.96E-13 5.06E-13 7.27E-13 8.97E-13 3.84E-13 2.65E-13 3.67E-13 9.32E-13 0.0100 0.0000 0.0000 1 2.83713E-09 kpt; spin; max resid(k); each band: 3.85E-13 5.05E-13 4.03E-13 6.04E-13 8.42E-13 7.85E-13 6.29E-13 5.80E-13 4.09E-13 3.60E-13 3.42E-13 6.56E-13 6.34E-13 6.55E-13 4.52E-13 6.11E-13 3.31E-13 4.63E-13 7.63E-13 3.53E-13 2.25E-13 7.06E-13 6.84E-13 5.43E-13 5.72E-13 2.19E-13 9.03E-13 8.92E-13 2.84E-09 2.42E-13 0.0200 0.0000 0.0000 1 2.73701E-07 kpt; spin; max resid(k); each band: 3.40E-13 4.90E-13 4.20E-13 1.29E-13 8.64E-13 9.23E-13 5.06E-13 4.31E-13 4.58E-13 3.92E-13 3.14E-13 4.81E-13 3.95E-13 4.19E-13 1.77E-13 5.47E-13 7.72E-13 4.42E-13 8.22E-13 2.34E-13 7.56E-13 4.77E-13 4.29E-13 6.71E-13 4.41E-13 6.57E-13 6.23E-13 5.51E-13 2.74E-07 2.88E-13 0.0300 0.0000 0.0000 1 9.00196E-07 kpt; spin; max resid(k); each band: 3.05E-13 4.68E-13 5.71E-13 5.11E-13 5.82E-13 2.53E-13 2.12E-13 2.88E-13 3.32E-13 2.79E-13 7.57E-13 2.17E-13 5.18E-13 2.72E-13 2.02E-13 2.19E-13 1.95E-13 1.83E-13 4.09E-13 3.00E-13 2.78E-13 2.45E-13 7.81E-13 5.24E-13 6.61E-13 8.38E-13 2.52E-13 6.10E-13 9.00E-07 8.50E-13 0.0400 0.0000 0.0000 1 3.57971E-06 kpt; spin; max resid(k); each band: 8.59E-13 3.93E-13 7.79E-13 4.02E-13 2.05E-13 7.93E-13 3.48E-13 3.27E-13 3.88E-13 6.94E-13 3.66E-13 4.23E-13 4.70E-13 3.59E-13 3.33E-13 4.21E-13 9.79E-13 5.15E-13 3.33E-13 6.98E-13 6.78E-13 8.52E-13 2.85E-13 8.39E-13 3.52E-13 5.16E-13 6.74E-13 7.74E-13 3.58E-06 2.02E-13 0.0500 0.0000 0.0000 1 4.65264E-06 kpt; spin; max resid(k); each band: 4.96E-13 4.79E-13 3.30E-13 7.82E-13 8.56E-13 5.10E-13 2.54E-13 3.20E-13 1.21E-13 6.07E-13 4.43E-13 8.34E-13 2.89E-13 3.76E-13 7.91E-13 2.93E-13 6.20E-13 6.43E-13 7.59E-13 1.54E-13 9.40E-13 5.68E-13 4.09E-13 4.81E-13 5.72E-13 3.66E-13 2.66E-13 5.30E-13 4.65E-06 2.49E-13 0.0600 0.0000 0.0000 1 5.34062E-07 kpt; spin; max resid(k); each band: 9.94E-13 5.36E-13 3.78E-13 8.84E-13 8.73E-13 7.13E-13 3.92E-13 7.95E-13 2.65E-13 4.06E-13 7.46E-13 1.83E-13 6.28E-13 4.78E-13 5.52E-13 4.98E-13 2.53E-13 4.03E-13 5.80E-13 8.50E-13 6.63E-13 5.09E-13 6.00E-13 3.33E-13 4.71E-13 5.71E-13 7.23E-13 6.81E-13 5.34E-07 3.17E-13 0.0700 0.0000 0.0000 1 1.10457E-06 kpt; spin; max resid(k); each band: 9.55E-13 6.09E-13 4.15E-13 9.41E-13 8.75E-13 7.39E-13 3.76E-13 7.61E-13 2.65E-13 4.11E-13 7.29E-13 9.82E-13 4.92E-13 6.01E-13 6.68E-13 4.85E-13 2.64E-13 3.44E-13 5.81E-13 7.97E-13 7.03E-13 6.35E-13 6.78E-13 9.26E-13 5.81E-13 4.19E-13 7.10E-13 8.81E-13 1.10E-06 3.65E-13 0.0800 0.0000 0.0000 1 2.59060E-06 kpt; spin; max resid(k); each band: 9.90E-13 6.39E-13 4.15E-13 8.91E-13 8.95E-13 7.44E-13 4.74E-13 7.46E-13 2.74E-13 4.29E-13 6.16E-13 2.15E-13 6.62E-13 5.36E-13 8.14E-13 3.94E-13 6.79E-13 8.02E-13 2.41E-13 5.15E-13 3.37E-13 5.99E-13 6.97E-13 4.92E-13 5.86E-13 2.86E-13 7.48E-13 6.00E-13 2.59E-06 3.94E-13 0.0900 0.0000 0.0000 1 5.58379E-06 kpt; spin; max resid(k); each band: 2.05E-13 6.70E-13 4.53E-13 8.74E-13 8.86E-13 7.59E-13 4.66E-13 6.11E-13 2.47E-13 3.85E-13 6.91E-13 1.77E-13 6.27E-13 5.61E-13 4.74E-13 3.13E-13 7.50E-13 9.71E-13 4.39E-13 7.03E-13 3.62E-13 4.43E-13 3.72E-13 4.44E-13 9.44E-13 5.24E-13 8.58E-13 8.34E-13 5.58E-06 4.30E-13 0.1000 0.0000 0.0000 1 5.26804E-06 kpt; spin; max resid(k); each band: 9.92E-13 2.97E-13 2.80E-13 9.40E-13 7.91E-13 6.19E-13 2.67E-13 7.08E-13 1.56E-13 6.98E-13 6.25E-13 4.12E-13 3.69E-13 8.22E-13 1.01E-13 2.48E-13 7.12E-13 3.63E-13 6.04E-13 2.23E-13 8.85E-13 6.74E-13 2.40E-13 5.85E-13 7.21E-13 5.74E-13 2.22E-13 3.97E-13 5.27E-06 3.37E-13 0.1100 0.0000 0.0000 1 1.28830E-07 kpt; spin; max resid(k); each band: 3.22E-13 4.40E-13 7.68E-13 3.78E-13 2.92E-13 4.31E-13 4.44E-13 8.79E-13 2.50E-13 1.05E-13 9.77E-13 8.95E-13 4.11E-13 3.99E-13 1.88E-13 7.70E-13 6.22E-13 2.83E-13 3.11E-13 4.39E-13 4.93E-13 3.11E-13 3.01E-13 4.32E-13 9.90E-13 2.16E-13 8.73E-13 2.81E-13 1.29E-07 7.03E-13 0.1200 0.0000 0.0000 1 1.81498E-07 kpt; spin; max resid(k); each band: 6.76E-13 6.74E-13 5.75E-13 7.84E-13 4.60E-13 5.57E-13 2.80E-13 3.15E-13 1.58E-13 3.83E-13 4.60E-13 5.27E-13 3.89E-13 3.73E-13 2.32E-13 2.50E-13 2.98E-13 3.89E-13 3.22E-13 3.84E-13 5.25E-13 4.01E-13 2.50E-13 8.21E-13 2.71E-13 3.81E-13 7.67E-13 2.92E-13 1.81E-07 5.05E-13 0.1300 0.0000 0.0000 1 2.25612E-06 kpt; spin; max resid(k); each band: 7.05E-13 7.21E-13 4.32E-13 4.78E-13 4.55E-13 5.01E-13 2.50E-13 2.57E-13 2.26E-13 3.29E-13 3.72E-13 6.64E-13 4.05E-13 8.14E-13 2.56E-13 2.34E-13 2.87E-13 5.32E-13 3.32E-13 4.53E-13 5.01E-13 3.22E-13 7.58E-13 5.92E-13 3.29E-13 4.91E-13 8.16E-13 9.73E-13 2.26E-06 3.50E-13 0.1400 0.0000 0.0000 1 4.83282E-05 kpt; spin; max resid(k); each band: 3.36E-13 2.57E-13 5.97E-13 2.41E-13 6.34E-13 6.23E-13 8.01E-13 2.82E-13 2.18E-13 3.49E-13 3.64E-13 4.46E-13 3.64E-13 7.89E-13 4.30E-13 1.28E-13 9.06E-13 5.37E-13 3.16E-13 7.77E-13 7.95E-13 7.12E-13 2.90E-13 6.03E-13 4.13E-13 2.31E-13 5.26E-13 6.10E-13 4.83E-05 3.18E-13 0.1500 0.0000 0.0000 1 1.54765E-05 kpt; spin; max resid(k); each band: 4.07E-13 2.32E-13 9.25E-13 3.05E-13 3.92E-13 7.48E-13 9.80E-13 2.78E-13 2.00E-13 8.80E-13 2.40E-13 7.63E-13 6.31E-13 8.48E-13 4.45E-13 1.86E-13 3.89E-13 3.68E-13 5.02E-13 6.10E-13 5.77E-13 3.54E-13 8.95E-13 2.57E-13 3.19E-13 8.20E-13 4.25E-13 7.36E-13 1.55E-05 4.27E-13 0.1600 0.0000 0.0000 1 5.12561E-07 kpt; spin; max resid(k); each band: 4.92E-13 6.17E-13 9.59E-13 2.55E-13 7.90E-13 4.13E-13 3.37E-13 2.48E-13 3.47E-13 3.58E-13 4.62E-13 6.77E-13 6.52E-13 5.04E-13 9.20E-13 5.01E-13 3.49E-13 6.25E-13 9.88E-13 6.99E-13 6.72E-13 1.35E-13 3.35E-13 3.08E-13 9.27E-13 5.38E-13 6.85E-13 1.58E-13 5.13E-07 6.17E-13 0.1700 0.0000 0.0000 1 5.85273E-07 kpt; spin; max resid(k); each band: 4.75E-13 6.04E-13 2.26E-13 2.65E-13 8.09E-13 3.91E-13 3.36E-13 2.71E-13 3.54E-13 3.64E-13 4.96E-13 7.03E-13 6.43E-13 5.10E-13 8.56E-13 3.86E-13 3.07E-13 6.18E-13 4.87E-13 6.25E-13 6.60E-13 5.66E-13 4.89E-13 3.42E-13 8.89E-13 5.18E-13 8.37E-13 2.61E-13 5.85E-07 7.36E-13 0.1800 0.0000 0.0000 1 2.31405E-07 kpt; spin; max resid(k); each band: 5.27E-13 6.17E-13 5.04E-13 3.84E-13 6.84E-13 2.82E-13 6.28E-13 5.05E-13 3.85E-13 6.39E-13 9.78E-13 4.85E-13 4.98E-13 1.97E-13 5.28E-13 3.86E-13 2.87E-13 4.61E-13 8.57E-13 5.94E-13 2.01E-13 4.52E-13 4.08E-13 6.70E-13 6.14E-13 7.00E-13 1.88E-13 9.44E-13 2.31E-07 4.61E-13 0.1900 0.0000 0.0000 1 1.31330E-08 kpt; spin; max resid(k); each band: 3.69E-13 2.71E-13 4.87E-13 2.10E-13 4.23E-13 5.43E-13 5.79E-13 8.82E-13 3.23E-13 2.96E-13 4.08E-13 8.57E-13 6.24E-13 5.53E-13 5.39E-13 8.79E-13 4.04E-13 4.06E-13 4.94E-13 2.09E-13 8.63E-13 3.42E-13 1.92E-13 8.23E-13 5.69E-13 8.77E-13 8.67E-13 8.77E-13 1.31E-08 1.85E-13 0.2000 0.0000 0.0000 1 7.11972E-10 kpt; spin; max resid(k); each band: 2.85E-13 2.92E-13 4.63E-13 2.64E-13 4.41E-13 8.86E-13 4.84E-13 6.81E-13 4.10E-13 1.73E-13 4.45E-13 2.14E-13 4.16E-13 2.43E-13 6.69E-13 4.28E-13 4.34E-13 3.01E-13 4.99E-13 1.81E-13 5.11E-13 3.56E-13 1.89E-13 8.61E-13 2.92E-13 3.92E-13 6.50E-13 3.69E-13 7.12E-10 2.39E-13 0.2100 0.0000 0.0000 1 1.84652E-10 kpt; spin; max resid(k); each band: 2.63E-13 2.72E-13 4.36E-13 2.30E-13 4.34E-13 9.05E-13 4.97E-13 5.94E-13 3.72E-13 1.97E-13 4.24E-13 9.42E-13 7.78E-13 4.87E-13 5.39E-13 4.61E-13 6.23E-13 2.44E-13 3.56E-13 2.32E-13 5.56E-13 3.81E-13 1.72E-13 8.68E-13 3.26E-13 5.24E-13 8.11E-13 7.04E-13 1.85E-10 3.23E-13 0.2200 0.0000 0.0000 1 1.70772E-08 kpt; spin; max resid(k); each band: 8.72E-13 2.25E-13 1.94E-13 2.79E-13 7.88E-13 7.29E-13 6.18E-13 4.02E-13 3.35E-13 7.92E-13 2.69E-13 9.65E-13 4.07E-13 1.79E-13 4.48E-13 3.55E-13 8.51E-13 5.37E-13 7.55E-13 5.04E-13 1.93E-13 3.77E-13 2.68E-13 6.05E-13 1.83E-13 9.69E-13 7.02E-13 9.10E-13 1.71E-08 9.24E-13 0.2300 0.0000 0.0000 1 2.35094E-08 kpt; spin; max resid(k); each band: 2.55E-13 3.21E-13 1.95E-13 2.52E-13 7.63E-13 5.45E-13 8.98E-13 4.08E-13 9.26E-13 8.17E-13 2.75E-13 8.04E-13 4.30E-13 1.73E-13 3.39E-13 5.38E-13 7.17E-13 4.26E-13 7.64E-13 2.81E-13 1.76E-13 5.03E-13 5.72E-13 5.99E-13 2.73E-13 2.06E-13 7.47E-13 8.46E-13 2.35E-08 8.12E-13 0.2400 0.0000 0.0000 1 2.11027E-10 kpt; spin; max resid(k); each band: 2.92E-13 2.51E-13 5.33E-13 3.73E-13 2.64E-13 6.55E-13 6.37E-13 2.06E-13 3.46E-13 6.56E-13 3.14E-13 1.96E-13 8.45E-13 6.11E-13 2.35E-13 7.09E-13 5.22E-13 1.69E-13 2.74E-13 8.39E-13 5.50E-13 6.40E-13 3.23E-13 9.12E-13 1.35E-13 9.81E-13 7.94E-13 2.89E-13 2.11E-10 5.84E-13 0.2500 0.0000 0.0000 1 1.17924E-12 kpt; spin; max resid(k); each band: 2.53E-13 3.19E-13 6.36E-13 2.87E-13 2.23E-13 6.26E-13 7.23E-13 2.59E-13 3.79E-13 4.41E-13 3.55E-13 2.03E-13 6.09E-13 5.93E-13 8.60E-13 4.73E-13 2.68E-13 7.02E-13 2.66E-13 5.94E-13 2.42E-13 7.73E-13 4.87E-13 5.32E-13 2.46E-13 2.73E-13 9.55E-13 9.78E-13 1.18E-12 4.77E-13 0.2600 0.0000 0.0000 1 9.78396E-13 kpt; spin; max resid(k); each band: 9.78E-13 3.65E-13 7.38E-13 3.05E-13 1.88E-13 8.22E-13 6.13E-13 3.00E-13 4.43E-13 4.17E-13 3.37E-13 1.77E-13 5.54E-13 5.35E-13 7.48E-13 4.98E-13 4.08E-13 8.15E-13 2.75E-13 5.40E-13 2.02E-13 2.53E-13 3.33E-13 5.17E-13 3.64E-13 2.58E-13 7.22E-13 7.18E-13 5.19E-13 8.91E-13 0.2700 0.0000 0.0000 1 9.95153E-13 kpt; spin; max resid(k); each band: 9.53E-13 4.93E-13 5.62E-13 2.01E-13 4.26E-13 6.04E-13 2.39E-13 5.03E-13 4.39E-13 1.81E-13 3.84E-13 9.18E-13 4.06E-13 6.02E-13 2.87E-13 7.08E-13 3.49E-13 2.90E-13 4.97E-13 3.07E-13 4.39E-13 4.82E-13 6.98E-13 7.22E-13 7.84E-13 7.68E-13 1.53E-13 9.93E-13 9.95E-13 3.62E-13 0.2800 0.0000 0.0000 1 9.71615E-13 kpt; spin; max resid(k); each band: 8.93E-13 6.25E-13 5.41E-13 2.74E-13 3.37E-13 4.18E-13 9.39E-13 4.10E-13 3.93E-13 2.21E-13 4.06E-13 8.72E-13 3.14E-13 5.35E-13 2.58E-13 6.15E-13 4.06E-13 3.10E-13 8.11E-13 5.10E-13 4.19E-13 4.06E-13 5.80E-13 5.53E-13 2.09E-13 2.07E-13 9.72E-13 9.08E-13 5.27E-13 7.61E-13 0.2900 0.0000 0.0000 1 9.92862E-13 kpt; spin; max resid(k); each band: 9.04E-13 6.66E-13 5.33E-13 5.01E-13 2.96E-13 3.21E-13 9.64E-13 2.74E-13 3.58E-13 2.25E-13 4.40E-13 7.47E-13 2.14E-13 3.16E-13 3.44E-13 6.58E-13 6.22E-13 2.50E-13 6.18E-13 8.42E-13 2.89E-13 5.78E-13 7.20E-13 3.97E-13 2.74E-13 9.93E-13 7.85E-13 9.26E-13 4.15E-13 8.21E-13 0.3000 0.0000 0.0000 1 9.31654E-13 kpt; spin; max resid(k); each band: 1.69E-13 5.99E-13 5.12E-13 6.29E-13 2.69E-13 3.32E-13 7.29E-13 2.53E-13 3.12E-13 2.13E-13 3.87E-13 3.12E-13 2.56E-13 6.08E-13 4.30E-13 6.28E-13 9.32E-13 2.69E-13 8.92E-13 1.75E-13 2.19E-13 3.26E-13 1.70E-13 6.15E-13 3.27E-13 3.44E-13 3.30E-13 2.39E-13 6.98E-13 3.81E-13 0.3100 0.0000 0.0000 1 9.95980E-13 kpt; spin; max resid(k); each band: 4.56E-13 8.29E-13 8.22E-13 3.90E-13 9.63E-13 2.82E-13 3.30E-13 2.58E-13 5.58E-13 4.61E-13 4.51E-13 3.93E-13 2.60E-13 7.09E-13 9.96E-13 8.39E-13 3.36E-13 9.57E-13 5.69E-13 4.84E-13 4.81E-13 3.41E-13 4.27E-13 3.48E-13 7.69E-13 8.09E-13 3.46E-13 6.84E-13 5.88E-13 7.40E-13 0.3200 0.0000 0.0000 1 1.28470E-11 kpt; spin; max resid(k); each band: 4.40E-13 8.32E-13 8.12E-13 3.49E-13 9.63E-13 3.04E-13 3.15E-13 4.37E-13 3.97E-13 4.69E-13 4.82E-13 4.02E-13 1.58E-13 3.11E-13 3.34E-13 1.66E-13 8.95E-13 1.67E-13 6.82E-13 5.14E-13 3.82E-13 5.57E-13 7.09E-13 4.76E-13 5.06E-13 3.70E-13 1.78E-13 5.55E-13 1.28E-11 2.38E-13 0.3300 0.0000 0.0000 1 3.44644E-09 kpt; spin; max resid(k); each band: 4.32E-13 8.26E-13 8.01E-13 3.14E-13 9.63E-13 3.41E-13 3.97E-13 4.44E-13 3.10E-13 5.21E-13 5.06E-13 3.99E-13 6.77E-13 6.17E-13 3.86E-13 2.42E-13 5.20E-13 2.05E-13 6.47E-13 6.16E-13 3.96E-13 6.99E-13 9.28E-13 3.93E-13 7.71E-13 6.29E-13 3.12E-13 9.11E-13 3.45E-09 5.07E-13 0.3400 0.0000 0.0000 1 3.96977E-09 kpt; spin; max resid(k); each band: 2.92E-13 2.97E-13 4.75E-13 1.49E-13 6.31E-13 8.12E-13 3.31E-13 2.89E-13 7.20E-13 1.39E-13 5.21E-13 9.95E-13 3.10E-13 9.58E-13 6.19E-13 8.64E-13 5.19E-13 7.58E-13 8.18E-13 8.40E-13 9.35E-13 8.83E-13 3.71E-13 6.24E-13 9.18E-13 6.50E-13 2.54E-13 4.73E-13 3.97E-09 9.05E-13 0.3500 0.0000 0.0000 1 6.91386E-08 kpt; spin; max resid(k); each band: 3.04E-13 3.34E-13 4.84E-13 1.55E-13 6.49E-13 9.72E-13 3.77E-13 3.11E-13 7.26E-13 2.30E-13 4.80E-13 1.55E-13 9.43E-13 8.07E-13 7.81E-13 3.58E-13 5.22E-13 8.88E-13 3.94E-13 6.14E-13 1.73E-13 2.63E-13 4.92E-13 8.39E-13 7.33E-13 4.80E-13 3.42E-13 8.46E-13 6.91E-08 4.92E-13 0.3600 0.0000 0.0000 1 8.92779E-07 kpt; spin; max resid(k); each band: 2.71E-13 6.33E-13 4.10E-13 5.50E-13 8.07E-13 2.32E-13 3.22E-13 6.14E-13 4.90E-13 2.75E-13 2.93E-13 2.77E-13 9.96E-13 7.22E-13 6.77E-13 2.76E-13 6.33E-13 9.89E-13 4.74E-13 9.93E-13 6.23E-13 5.92E-13 1.63E-13 8.32E-13 8.23E-13 6.49E-13 2.04E-13 6.42E-13 8.93E-07 2.48E-13 0.3700 0.0000 0.0000 1 1.27991E-06 kpt; spin; max resid(k); each band: 3.01E-13 6.76E-13 9.82E-13 5.79E-13 7.75E-13 2.40E-13 3.10E-13 5.73E-13 5.16E-13 3.11E-13 3.08E-13 2.99E-13 8.78E-13 9.12E-13 2.22E-13 2.40E-13 7.52E-13 2.43E-13 2.79E-13 8.86E-13 7.70E-13 6.73E-13 2.43E-13 8.93E-13 8.13E-13 4.19E-13 8.89E-13 9.77E-13 1.28E-06 5.85E-13 0.3800 0.0000 0.0000 1 6.41164E-06 kpt; spin; max resid(k); each band: 6.42E-13 3.36E-13 6.91E-13 7.93E-13 4.76E-13 6.09E-13 5.57E-13 7.30E-13 4.82E-13 8.95E-13 9.25E-13 6.22E-13 3.53E-13 8.78E-13 6.26E-13 4.48E-13 3.05E-13 4.04E-13 3.22E-13 4.42E-13 2.80E-13 2.20E-13 3.43E-13 6.91E-13 8.02E-13 9.48E-13 6.66E-13 6.80E-13 6.41E-06 3.95E-13 0.3900 0.0000 0.0000 1 1.17590E-05 kpt; spin; max resid(k); each band: 6.79E-13 3.32E-13 6.35E-13 8.08E-13 4.62E-13 6.12E-13 5.47E-13 7.76E-13 4.36E-13 9.12E-13 9.53E-13 6.25E-13 4.77E-13 9.76E-13 5.15E-13 4.46E-13 2.71E-13 3.91E-13 3.93E-13 5.52E-13 3.20E-13 2.28E-13 3.16E-13 7.05E-13 6.98E-13 2.99E-13 7.13E-13 2.68E-13 1.18E-05 8.97E-13 0.4000 0.0000 0.0000 1 3.46924E-06 kpt; spin; max resid(k); each band: 7.20E-13 2.81E-13 5.48E-13 7.81E-13 4.43E-13 6.05E-13 5.40E-13 8.15E-13 3.98E-13 9.17E-13 9.81E-13 6.86E-13 5.11E-13 7.09E-13 4.30E-13 4.43E-13 2.49E-13 3.76E-13 3.62E-13 5.49E-13 3.62E-13 2.46E-13 2.80E-13 7.19E-13 9.00E-13 4.39E-13 9.81E-13 4.67E-13 3.47E-06 4.93E-13 0.4100 0.0000 0.0000 1 2.61955E-05 kpt; spin; max resid(k); each band: 9.21E-13 2.61E-13 6.36E-13 2.97E-13 3.21E-13 4.00E-13 3.30E-13 5.59E-13 6.52E-13 6.25E-13 4.85E-13 1.87E-13 3.76E-13 2.02E-13 3.96E-13 4.31E-13 2.04E-13 5.64E-13 3.62E-13 5.91E-13 2.29E-13 3.05E-13 7.35E-13 8.27E-13 3.20E-13 4.15E-13 9.73E-13 8.35E-13 3.18E-13 2.62E-05 0.4200 0.0000 0.0000 1 3.86852E-05 kpt; spin; max resid(k); each band: 3.78E-13 4.87E-13 2.14E-13 3.20E-13 2.83E-13 4.69E-13 3.17E-13 4.31E-13 8.10E-13 6.73E-13 1.97E-13 3.66E-13 5.39E-13 7.79E-13 2.02E-13 1.78E-13 2.42E-13 1.52E-13 4.48E-13 2.36E-13 4.97E-13 1.43E-13 6.42E-13 5.91E-13 9.75E-13 3.97E-13 7.02E-13 3.03E-13 4.37E-13 3.87E-05 0.4300 0.0000 0.0000 1 6.08738E-05 kpt; spin; max resid(k); each band: 3.80E-13 5.63E-13 2.14E-13 2.94E-13 3.05E-13 3.87E-13 2.88E-13 3.50E-13 4.18E-13 5.01E-13 2.14E-13 3.12E-13 4.68E-13 5.57E-13 8.63E-13 9.10E-13 2.15E-13 8.98E-13 3.41E-13 1.78E-13 4.46E-13 9.57E-13 5.49E-13 7.87E-13 9.00E-13 9.63E-13 2.92E-13 7.86E-13 5.15E-13 6.09E-05 0.4400 0.0000 0.0000 1 5.01977E-05 kpt; spin; max resid(k); each band: 3.77E-13 6.24E-13 2.25E-13 3.02E-13 3.22E-13 3.37E-13 3.24E-13 3.12E-13 4.05E-13 5.61E-13 2.19E-13 2.96E-13 5.32E-13 4.53E-13 7.72E-13 8.48E-13 1.96E-13 7.91E-13 2.83E-13 1.43E-13 3.56E-13 2.72E-13 5.48E-13 7.51E-13 7.40E-13 3.51E-13 2.63E-13 6.66E-13 4.20E-13 5.02E-05 0.4500 0.0000 0.0000 1 2.77395E-05 kpt; spin; max resid(k); each band: 3.71E-13 6.95E-13 2.38E-13 3.11E-13 3.41E-13 3.28E-13 3.43E-13 2.79E-13 5.46E-13 5.35E-13 2.16E-13 2.57E-13 4.18E-13 3.69E-13 7.65E-13 2.02E-13 9.39E-13 6.76E-13 3.00E-13 7.10E-13 2.80E-13 2.47E-13 4.63E-13 7.06E-13 5.53E-13 4.97E-13 1.99E-13 9.67E-13 9.47E-13 2.77E-05 0.4600 0.0000 0.0000 1 1.38015E-05 kpt; spin; max resid(k); each band: 3.62E-13 7.52E-13 2.45E-13 3.14E-13 3.67E-13 3.34E-13 3.45E-13 2.59E-13 6.52E-13 3.65E-13 9.63E-13 2.11E-13 2.83E-13 2.98E-13 7.71E-13 1.93E-13 8.25E-13 5.78E-13 5.46E-13 6.02E-13 2.19E-13 2.79E-13 3.47E-13 6.84E-13 3.76E-13 6.49E-13 7.87E-13 4.30E-13 6.68E-13 1.38E-05 0.4700 0.0000 0.0000 1 2.60918E-05 kpt; spin; max resid(k); each band: 3.56E-13 7.79E-13 5.34E-13 3.87E-13 3.93E-13 3.71E-13 3.47E-13 2.49E-13 5.58E-13 3.82E-13 8.44E-13 1.66E-13 9.45E-13 2.27E-13 7.57E-13 1.93E-13 7.70E-13 5.18E-13 5.71E-13 4.76E-13 9.21E-13 2.47E-13 8.25E-13 6.24E-13 7.79E-13 4.91E-13 8.98E-13 5.85E-13 7.69E-12 2.61E-05 0.4800 0.0000 0.0000 1 1.63002E-05 kpt; spin; max resid(k); each band: 3.41E-13 3.82E-13 2.24E-13 5.64E-13 3.94E-13 4.47E-13 4.00E-13 6.05E-13 6.81E-13 3.92E-13 5.93E-13 5.87E-13 8.58E-13 6.39E-13 2.73E-13 4.90E-13 3.12E-13 6.99E-13 8.41E-13 4.68E-13 6.09E-13 2.89E-13 3.42E-13 4.59E-13 2.74E-13 9.66E-13 6.68E-13 9.35E-13 3.40E-11 1.63E-05 0.4900 0.0000 0.0000 1 8.70437E-06 kpt; spin; max resid(k); each band: 4.08E-13 4.80E-13 2.24E-13 8.60E-13 3.97E-13 4.07E-13 4.26E-13 5.37E-13 5.93E-13 4.33E-13 4.92E-13 4.59E-13 9.24E-13 6.06E-13 8.88E-13 4.28E-13 4.74E-13 6.01E-13 7.34E-13 6.39E-13 5.19E-13 2.55E-13 4.20E-13 2.28E-13 8.92E-13 3.82E-13 4.96E-13 9.60E-13 3.26E-11 8.70E-06 0.5000 0.0000 0.0000 1 4.18761E-06 kpt; spin; max resid(k); each band: 4.78E-13 5.40E-13 2.49E-13 8.39E-13 4.07E-13 4.07E-13 4.82E-13 5.42E-13 4.44E-13 4.36E-13 4.71E-13 3.76E-13 8.20E-13 6.38E-13 8.73E-13 4.83E-13 6.12E-13 8.35E-13 4.27E-13 7.77E-13 9.05E-13 5.08E-13 7.33E-13 5.64E-13 6.19E-13 6.78E-13 4.01E-13 4.85E-13 6.07E-12 4.19E-06 0.5000 0.0100 0.0000 1 5.74054E-06 kpt; spin; max resid(k); each band: 3.91E-13 6.03E-13 8.44E-13 2.37E-13 3.95E-13 3.53E-13 4.68E-13 4.69E-13 5.67E-13 3.31E-13 4.83E-13 3.88E-13 5.70E-13 8.77E-13 8.42E-13 6.07E-13 3.57E-13 8.24E-13 8.52E-13 3.02E-13 4.88E-13 3.26E-13 6.09E-13 5.85E-13 7.25E-13 6.67E-13 3.77E-13 8.30E-13 5.74E-06 8.10E-07 0.5000 0.0200 0.0000 1 3.39948E-06 kpt; spin; max resid(k); each band: 2.64E-13 9.96E-13 5.96E-13 6.82E-13 6.12E-13 6.12E-13 8.81E-13 3.89E-13 4.00E-13 2.94E-13 4.91E-13 3.34E-13 4.76E-13 9.71E-13 5.41E-13 7.93E-13 3.75E-13 3.68E-13 8.08E-13 5.63E-13 1.51E-13 2.34E-13 8.27E-13 2.93E-13 9.83E-13 6.87E-13 7.14E-13 9.07E-13 2.90E-07 3.40E-06 0.5000 0.0300 0.0000 1 2.26580E-06 kpt; spin; max resid(k); each band: 2.71E-13 3.53E-13 6.22E-13 4.18E-13 5.91E-13 8.46E-13 5.72E-13 3.20E-13 8.38E-13 4.90E-13 2.54E-13 2.23E-13 6.60E-13 8.13E-13 8.58E-13 6.46E-13 5.71E-13 4.98E-13 1.54E-13 2.72E-13 5.07E-13 4.08E-13 3.09E-13 8.18E-13 7.30E-13 7.59E-13 8.61E-13 7.15E-13 2.39E-08 2.27E-06 0.5000 0.0400 0.0000 1 1.78885E-06 kpt; spin; max resid(k); each band: 6.84E-13 3.12E-13 4.70E-13 5.20E-13 9.98E-13 3.83E-13 8.70E-13 7.09E-13 7.04E-13 6.16E-13 5.69E-13 2.09E-13 8.38E-13 3.87E-13 6.51E-13 2.34E-13 5.62E-13 8.71E-13 9.99E-13 4.23E-13 2.10E-13 2.22E-13 8.97E-13 1.90E-13 6.36E-13 2.46E-13 4.21E-13 8.29E-13 1.79E-07 1.79E-06 0.5000 0.0500 0.0000 1 1.47788E-06 kpt; spin; max resid(k); each band: 4.02E-13 2.59E-13 6.70E-13 4.13E-13 9.21E-13 5.62E-13 9.79E-13 2.26E-13 5.49E-13 5.96E-13 4.71E-13 5.37E-13 8.09E-13 5.35E-13 5.05E-13 5.11E-13 3.91E-13 6.04E-13 8.11E-13 3.83E-13 6.83E-13 3.21E-13 5.20E-13 8.37E-13 5.73E-13 1.57E-13 3.82E-13 7.60E-13 1.11E-07 1.48E-06 0.5000 0.0600 0.0000 1 1.05451E-06 kpt; spin; max resid(k); each band: 3.69E-13 2.81E-13 6.51E-13 3.85E-13 8.13E-13 4.94E-13 9.42E-13 9.90E-13 5.50E-13 7.25E-13 5.18E-13 5.36E-13 8.43E-13 4.85E-13 5.05E-13 4.41E-13 3.79E-13 5.31E-13 5.59E-13 2.72E-13 8.60E-13 9.81E-13 5.93E-13 8.37E-13 4.76E-13 8.78E-13 4.34E-13 3.33E-13 6.29E-08 1.05E-06 0.5000 0.0700 0.0000 1 7.07084E-07 kpt; spin; max resid(k); each band: 3.41E-13 3.35E-13 6.47E-13 3.32E-13 6.78E-13 4.27E-13 9.11E-13 8.56E-13 6.06E-13 7.68E-13 5.81E-13 5.55E-13 6.93E-13 4.29E-13 4.90E-13 4.22E-13 2.97E-13 3.92E-13 4.43E-13 2.06E-13 1.80E-13 6.49E-13 4.78E-13 9.49E-13 4.65E-13 7.91E-13 4.89E-13 4.73E-13 4.00E-08 7.07E-07 0.5000 0.0800 0.0000 1 6.93580E-07 kpt; spin; max resid(k); each band: 7.50E-13 2.83E-13 5.69E-13 7.58E-13 7.08E-13 8.53E-13 4.78E-13 2.74E-13 8.89E-13 7.98E-13 2.59E-13 1.94E-13 5.73E-13 8.51E-13 3.50E-13 6.44E-13 3.66E-13 8.00E-13 6.47E-13 5.28E-13 6.34E-13 1.93E-13 4.37E-13 2.73E-13 7.64E-13 4.47E-13 7.17E-13 4.55E-13 1.21E-08 6.94E-07 0.5000 0.0900 0.0000 1 1.39524E-06 kpt; spin; max resid(k); each band: 4.61E-13 6.18E-13 7.79E-13 2.21E-13 8.95E-13 7.82E-13 3.62E-13 6.28E-13 7.50E-13 4.59E-13 6.40E-13 6.50E-13 2.87E-13 2.51E-13 2.54E-13 5.66E-13 1.37E-13 4.87E-13 5.90E-13 4.05E-13 6.70E-13 7.15E-13 9.45E-13 3.32E-13 8.54E-13 8.45E-13 8.05E-13 5.14E-13 3.78E-08 1.40E-06 0.5000 0.1000 0.0000 1 7.61629E-08 kpt; spin; max resid(k); each band: 3.15E-13 7.52E-13 2.81E-13 7.44E-13 9.19E-13 2.88E-13 4.26E-13 2.77E-13 6.89E-13 7.23E-13 6.70E-13 3.77E-13 9.21E-13 3.44E-13 4.18E-13 2.95E-13 8.46E-13 2.76E-13 3.05E-13 5.84E-13 6.47E-13 5.93E-13 4.52E-13 2.97E-13 6.20E-13 8.19E-13 7.15E-13 6.53E-13 1.01E-08 7.62E-08 0.5000 0.1100 0.0000 1 7.31592E-07 kpt; spin; max resid(k); each band: 6.74E-13 9.71E-13 4.75E-13 9.98E-13 3.08E-13 5.26E-13 3.68E-13 7.96E-13 4.62E-13 2.37E-13 3.17E-13 2.34E-13 2.41E-13 6.59E-13 9.87E-13 7.02E-13 9.38E-13 8.54E-13 3.03E-13 7.60E-13 9.59E-13 3.07E-13 6.12E-13 7.27E-13 2.50E-13 8.64E-13 7.17E-13 2.88E-13 2.63E-08 7.32E-07 0.5000 0.1200 0.0000 1 8.40058E-09 kpt; spin; max resid(k); each band: 2.72E-13 3.68E-13 2.06E-13 7.49E-13 8.16E-13 3.28E-13 6.08E-13 2.66E-13 3.92E-13 8.26E-13 4.46E-13 9.32E-13 2.64E-13 2.96E-13 4.31E-13 8.86E-13 4.68E-13 2.07E-13 2.27E-13 3.40E-13 6.22E-13 8.76E-13 8.39E-13 8.25E-13 2.28E-13 8.65E-13 2.86E-13 2.89E-13 1.58E-09 8.40E-09 0.5000 0.1300 0.0000 1 4.85349E-09 kpt; spin; max resid(k); each band: 2.47E-13 4.11E-13 7.86E-13 6.89E-13 7.50E-13 3.69E-13 5.88E-13 2.60E-13 2.77E-13 7.56E-13 5.03E-13 8.39E-13 3.01E-13 3.10E-13 3.97E-13 7.73E-13 4.95E-13 2.68E-13 3.03E-13 2.59E-13 7.04E-13 6.82E-13 7.96E-13 2.40E-13 3.83E-13 2.37E-13 4.10E-13 8.96E-13 1.12E-09 4.85E-09 0.5000 0.1400 0.0000 1 1.62469E-08 kpt; spin; max resid(k); each band: 3.11E-13 4.87E-13 3.61E-13 2.84E-13 8.50E-13 6.02E-13 8.84E-13 7.86E-13 7.75E-13 3.90E-13 8.89E-13 8.00E-13 4.10E-13 4.40E-13 8.77E-13 4.17E-13 5.81E-13 9.20E-13 2.86E-13 2.21E-13 3.89E-13 6.43E-13 6.29E-13 3.39E-13 5.28E-13 7.52E-13 8.67E-13 8.11E-13 3.09E-10 1.62E-08 0.5000 0.1500 0.0000 1 1.24161E-08 kpt; spin; max resid(k); each band: 4.69E-13 5.23E-13 3.74E-13 4.61E-13 3.40E-13 3.75E-13 2.83E-13 3.09E-13 3.54E-13 7.69E-13 1.31E-13 2.82E-13 4.60E-13 3.47E-13 2.96E-13 7.66E-13 5.74E-13 3.68E-13 2.50E-13 9.66E-13 1.94E-13 1.96E-13 6.54E-13 4.84E-13 2.90E-13 6.00E-13 1.79E-13 4.72E-13 1.73E-10 1.24E-08 0.5000 0.1600 0.0000 1 2.55829E-09 kpt; spin; max resid(k); each band: 7.77E-13 2.77E-13 3.41E-13 4.09E-13 1.94E-13 2.75E-13 2.20E-13 9.99E-13 1.94E-13 5.93E-13 4.86E-13 6.87E-13 7.22E-13 7.45E-13 2.24E-13 7.88E-13 4.12E-13 1.29E-13 4.37E-13 7.79E-13 9.44E-13 5.60E-13 2.72E-13 7.80E-13 2.55E-13 9.43E-13 4.93E-13 3.41E-13 5.48E-13 2.56E-09 0.5000 0.1700 0.0000 1 1.53999E-09 kpt; spin; max resid(k); each band: 8.15E-13 2.82E-13 3.30E-13 4.50E-13 2.03E-13 2.90E-13 2.07E-13 9.92E-13 1.97E-13 6.42E-13 5.20E-13 6.58E-13 6.73E-13 8.22E-13 2.15E-13 7.14E-13 4.72E-13 7.94E-13 4.68E-13 2.70E-13 8.14E-13 5.94E-13 2.58E-13 7.62E-13 2.45E-13 8.56E-13 3.88E-13 3.99E-13 7.19E-13 1.54E-09 0.5000 0.1800 0.0000 1 7.70257E-08 kpt; spin; max resid(k); each band: 3.37E-13 5.10E-13 4.93E-13 4.76E-13 5.19E-13 4.51E-13 8.00E-13 4.12E-13 5.29E-13 9.85E-13 1.64E-13 2.85E-13 8.22E-13 7.26E-13 6.11E-13 3.40E-13 3.03E-13 9.82E-13 2.28E-13 5.85E-13 6.78E-13 5.00E-13 5.20E-13 4.31E-13 3.41E-13 3.43E-13 4.15E-13 3.30E-13 3.17E-10 7.70E-08 0.5000 0.1900 0.0000 1 1.04199E-08 kpt; spin; max resid(k); each band: 4.07E-13 6.70E-13 3.57E-13 9.73E-13 4.03E-13 4.23E-13 2.47E-13 3.73E-13 4.77E-13 3.41E-13 7.53E-13 5.26E-13 8.58E-13 9.49E-13 3.81E-13 7.21E-13 6.99E-13 2.91E-13 2.66E-13 4.93E-13 3.32E-13 2.67E-13 5.13E-13 8.91E-13 9.24E-13 4.41E-13 2.40E-13 7.74E-13 2.97E-11 1.04E-08 0.5000 0.2000 0.0000 1 3.43742E-09 kpt; spin; max resid(k); each band: 4.13E-13 6.02E-13 3.51E-13 9.17E-13 3.92E-13 4.42E-13 2.39E-13 4.07E-13 3.55E-13 2.88E-13 8.37E-13 4.72E-13 6.93E-13 8.33E-13 3.64E-13 7.42E-13 7.44E-13 9.13E-13 2.89E-13 5.86E-13 3.38E-13 3.70E-13 6.29E-13 9.13E-13 8.35E-13 3.34E-13 3.75E-13 3.78E-13 2.61E-11 3.44E-09 0.5000 0.2100 0.0000 1 2.21393E-09 kpt; spin; max resid(k); each band: 6.25E-13 4.64E-13 3.54E-13 7.99E-13 7.40E-13 4.22E-13 2.41E-13 7.47E-13 6.83E-13 3.03E-13 8.43E-13 3.41E-13 3.50E-13 9.12E-13 6.38E-13 4.47E-13 9.09E-13 5.54E-13 5.76E-13 6.17E-13 2.23E-13 7.84E-13 5.71E-13 5.63E-13 4.98E-13 2.23E-13 8.16E-13 3.45E-13 6.72E-13 2.21E-09 0.5000 0.2200 0.0000 1 1.01579E-09 kpt; spin; max resid(k); each band: 5.83E-13 5.40E-13 4.66E-13 1.71E-13 7.83E-13 4.75E-13 7.76E-13 7.46E-13 6.78E-13 2.83E-13 8.10E-13 3.42E-13 2.83E-13 9.33E-13 6.25E-13 5.58E-13 7.85E-13 9.35E-13 4.36E-13 6.64E-13 3.61E-13 9.89E-13 6.12E-13 5.60E-13 6.41E-13 3.03E-13 3.65E-13 7.66E-13 2.83E-13 1.02E-09 0.5000 0.2300 0.0000 1 7.34271E-10 kpt; spin; max resid(k); each band: 4.60E-13 7.71E-13 4.27E-13 4.90E-13 9.90E-13 2.67E-13 1.56E-13 4.98E-13 6.43E-13 4.09E-13 1.86E-13 5.98E-13 3.14E-13 3.03E-13 8.43E-13 4.71E-13 2.84E-13 4.58E-13 6.77E-13 5.91E-13 2.42E-13 4.17E-13 4.51E-13 8.60E-13 8.94E-13 2.48E-13 5.31E-13 7.79E-13 5.46E-13 7.34E-10 0.5000 0.2400 0.0000 1 1.18239E-08 kpt; spin; max resid(k); each band: 9.93E-13 7.15E-13 3.66E-13 5.68E-13 8.81E-13 3.44E-13 3.68E-13 4.18E-13 2.45E-13 2.32E-13 1.79E-13 7.17E-13 5.32E-13 8.49E-13 3.72E-13 5.08E-13 3.84E-13 4.89E-13 6.94E-13 1.39E-13 7.29E-13 6.62E-13 3.69E-13 2.37E-13 7.49E-13 4.12E-13 9.07E-13 4.20E-13 7.73E-13 1.18E-08 0.5000 0.2500 0.0000 1 5.86568E-09 kpt; spin; max resid(k); each band: 3.46E-13 7.30E-13 4.60E-13 3.66E-13 7.81E-13 3.62E-13 7.26E-13 4.94E-13 8.80E-13 6.18E-13 5.48E-13 2.18E-13 6.90E-13 9.33E-13 3.24E-13 8.74E-13 5.35E-13 4.24E-13 2.75E-13 3.33E-13 2.28E-13 6.38E-13 8.42E-13 7.93E-13 6.78E-13 5.64E-13 4.10E-13 5.01E-13 3.00E-12 5.87E-09 0.5000 0.2600 0.0000 1 2.83901E-09 kpt; spin; max resid(k); each band: 2.95E-13 6.34E-13 4.59E-13 3.60E-13 7.72E-13 3.17E-13 6.67E-13 4.84E-13 8.21E-13 5.41E-13 5.02E-13 8.78E-13 6.34E-13 8.43E-13 3.11E-13 1.97E-13 5.83E-13 3.85E-13 2.23E-13 3.72E-13 2.12E-13 6.67E-13 8.20E-13 7.81E-13 7.65E-13 6.03E-13 8.24E-13 4.22E-13 2.65E-12 2.84E-09 0.5000 0.2700 0.0000 1 1.33579E-09 kpt; spin; max resid(k); each band: 2.98E-13 5.06E-13 5.15E-13 3.64E-13 7.72E-13 9.65E-13 6.08E-13 4.80E-13 7.62E-13 4.64E-13 4.87E-13 7.26E-13 5.64E-13 7.81E-13 2.85E-13 2.04E-13 6.23E-13 3.43E-13 1.86E-13 4.10E-13 1.85E-13 7.65E-13 8.18E-13 7.46E-13 8.73E-13 6.34E-13 4.01E-13 5.80E-13 2.28E-12 1.34E-09 0.5000 0.2800 0.0000 1 1.00414E-10 kpt; spin; max resid(k); each band: 5.12E-13 5.99E-13 7.48E-13 6.69E-13 8.44E-13 2.82E-13 4.60E-13 4.15E-13 4.30E-13 2.42E-13 4.83E-13 3.27E-13 2.39E-13 9.82E-13 5.65E-13 5.50E-13 9.72E-13 3.28E-13 7.42E-13 4.19E-13 6.92E-13 4.72E-13 3.22E-13 7.25E-13 2.79E-13 2.25E-13 9.06E-13 9.13E-13 7.22E-13 1.00E-10 0.5000 0.2900 0.0000 1 6.24590E-11 kpt; spin; max resid(k); each band: 5.54E-13 9.08E-13 6.80E-13 9.64E-13 7.56E-13 2.51E-13 3.54E-13 6.79E-13 4.12E-13 6.91E-13 2.57E-13 5.28E-13 2.59E-13 2.67E-13 4.99E-13 5.59E-13 3.47E-13 3.00E-13 6.86E-13 2.18E-13 2.13E-13 3.25E-13 1.81E-13 2.03E-13 4.76E-13 9.86E-13 6.18E-13 2.94E-13 6.22E-13 6.25E-11 0.5000 0.3000 0.0000 1 4.90561E-10 kpt; spin; max resid(k); each band: 6.04E-13 5.55E-13 3.67E-13 3.31E-13 7.90E-13 3.63E-13 7.28E-13 9.92E-13 2.62E-13 9.71E-13 6.37E-13 6.50E-13 6.05E-13 2.10E-13 7.10E-13 1.40E-13 1.63E-13 3.85E-13 3.20E-13 5.79E-13 1.86E-13 4.40E-13 4.62E-13 2.24E-13 3.31E-13 7.27E-13 9.15E-13 7.47E-13 1.49E-11 4.91E-10 0.5000 0.3100 0.0000 1 7.26285E-11 kpt; spin; max resid(k); each band: 3.94E-13 8.10E-13 3.88E-13 9.16E-13 8.13E-13 2.66E-13 6.49E-13 4.92E-13 3.92E-13 2.62E-13 8.92E-13 3.74E-13 7.44E-13 3.33E-13 5.06E-13 2.21E-13 2.79E-13 5.92E-13 4.45E-13 7.68E-13 6.18E-13 3.36E-13 2.60E-13 4.69E-13 4.38E-13 3.55E-13 9.84E-13 8.13E-13 1.08E-11 7.26E-11 0.5000 0.3200 0.0000 1 2.07143E-10 kpt; spin; max resid(k); each band: 4.25E-13 8.82E-13 3.10E-13 9.02E-13 9.11E-13 2.53E-13 3.04E-13 5.20E-13 7.62E-13 2.65E-13 8.62E-13 5.76E-13 9.20E-13 4.72E-13 6.20E-13 2.61E-13 7.87E-13 3.47E-13 4.52E-13 8.57E-13 4.81E-13 4.13E-13 8.40E-13 3.84E-13 5.09E-13 6.15E-13 9.61E-13 9.51E-13 5.15E-12 2.07E-10 0.5000 0.3300 0.0000 1 2.57951E-11 kpt; spin; max resid(k); each band: 2.68E-13 6.85E-13 2.29E-13 3.23E-13 6.03E-13 7.62E-13 4.48E-13 3.24E-13 8.04E-13 5.90E-13 1.84E-13 2.70E-13 1.74E-13 1.84E-13 9.85E-13 5.30E-13 3.04E-13 5.55E-13 7.40E-13 2.84E-13 4.06E-13 4.35E-13 3.63E-13 6.74E-13 2.06E-13 6.63E-13 5.89E-13 9.17E-13 3.64E-12 2.58E-11 0.5000 0.3400 0.0000 1 2.18896E-11 kpt; spin; max resid(k); each band: 2.69E-13 8.43E-13 5.25E-13 6.64E-13 9.52E-13 3.75E-13 8.47E-13 6.41E-13 2.62E-13 4.24E-13 8.77E-13 3.86E-13 5.18E-13 3.90E-13 5.67E-13 7.65E-13 4.71E-13 2.81E-13 3.43E-13 3.43E-13 2.95E-13 3.41E-13 6.77E-13 9.55E-13 8.30E-13 2.00E-13 7.14E-13 8.35E-13 6.04E-12 2.19E-11 0.5000 0.3500 0.0000 1 2.29482E-11 kpt; spin; max resid(k); each band: 3.56E-13 7.56E-13 1.60E-13 8.12E-13 8.49E-13 6.59E-13 3.47E-13 2.64E-13 1.78E-13 4.04E-13 2.49E-13 4.15E-13 6.59E-13 5.18E-13 2.87E-13 5.18E-13 5.67E-13 4.38E-13 6.89E-13 9.83E-13 1.45E-13 3.63E-13 8.56E-13 9.03E-13 2.36E-13 3.03E-13 2.10E-13 7.08E-13 3.98E-13 2.29E-11 0.5000 0.3600 0.0000 1 1.43671E-12 kpt; spin; max resid(k); each band: 9.41E-13 2.91E-13 7.44E-13 7.91E-13 4.66E-13 3.51E-13 2.66E-13 3.96E-13 3.15E-13 5.24E-13 7.22E-13 3.95E-13 8.99E-13 2.65E-13 4.12E-13 6.19E-13 2.45E-13 5.58E-13 2.27E-13 5.88E-13 4.16E-13 2.24E-13 2.64E-13 5.25E-13 4.39E-13 7.34E-13 5.69E-13 9.72E-13 7.16E-13 1.44E-12 0.5000 0.3700 0.0000 1 9.63610E-13 kpt; spin; max resid(k); each band: 8.22E-13 9.17E-13 7.02E-13 8.38E-13 4.33E-13 3.04E-13 3.00E-13 3.70E-13 2.74E-13 4.31E-13 6.51E-13 2.86E-13 7.44E-13 2.08E-13 3.17E-13 5.36E-13 1.82E-13 4.81E-13 9.64E-13 6.14E-13 3.40E-13 1.96E-13 2.25E-13 4.13E-13 4.63E-13 3.16E-13 6.46E-13 6.37E-13 6.44E-13 7.37E-13 0.5000 0.3800 0.0000 1 7.75313E-12 kpt; spin; max resid(k); each band: 6.47E-13 6.98E-13 5.27E-13 8.68E-13 4.47E-13 5.32E-13 2.69E-13 3.01E-13 3.55E-13 9.70E-13 5.95E-13 3.21E-13 2.59E-13 2.06E-13 6.54E-13 2.54E-13 1.92E-13 5.31E-13 5.54E-13 7.15E-13 4.49E-13 5.10E-13 4.16E-13 1.84E-13 3.37E-13 9.31E-13 6.68E-13 5.34E-13 9.25E-13 7.75E-12 0.5000 0.3900 0.0000 1 7.68033E-12 kpt; spin; max resid(k); each band: 7.95E-13 6.31E-13 4.72E-13 7.91E-13 4.51E-13 4.65E-13 2.57E-13 9.73E-13 2.99E-13 8.64E-13 5.88E-13 9.49E-13 1.76E-13 2.72E-13 6.29E-13 1.65E-13 1.84E-13 5.97E-13 4.65E-13 6.24E-13 3.48E-13 5.73E-13 5.35E-13 7.09E-13 4.11E-13 4.41E-13 5.67E-13 7.70E-13 7.68E-12 1.59E-12 0.5000 0.4000 0.0000 1 1.15165E-12 kpt; spin; max resid(k); each band: 9.64E-13 5.31E-13 4.07E-13 6.54E-13 4.45E-13 3.68E-13 2.37E-13 7.83E-13 2.36E-13 1.64E-13 7.21E-13 6.89E-13 8.56E-13 3.81E-13 6.56E-13 8.66E-13 1.67E-13 5.79E-13 7.02E-13 4.80E-13 3.57E-13 6.40E-13 6.89E-13 8.23E-13 5.20E-13 3.89E-13 7.42E-13 3.83E-13 1.15E-12 5.90E-13 0.5000 0.4100 0.0000 1 1.96235E-11 kpt; spin; max resid(k); each band: 2.89E-13 3.90E-13 6.67E-13 5.60E-13 8.34E-13 2.22E-13 2.30E-13 5.61E-13 2.08E-13 9.02E-13 2.08E-13 4.16E-13 8.07E-13 6.68E-13 3.79E-13 4.35E-13 2.12E-13 9.26E-13 4.93E-13 9.04E-13 5.05E-13 3.54E-13 3.47E-13 5.23E-13 3.78E-13 4.90E-13 9.07E-13 9.42E-13 1.49E-11 1.96E-11 0.5000 0.4200 0.0000 1 1.58811E-11 kpt; spin; max resid(k); each band: 1.68E-13 5.06E-13 2.33E-13 5.88E-13 4.96E-13 2.47E-13 7.43E-13 7.38E-13 4.29E-13 3.25E-13 6.68E-13 7.92E-13 1.89E-13 7.51E-13 8.31E-13 1.85E-13 2.91E-13 6.69E-13 7.83E-13 4.91E-13 6.13E-13 4.11E-13 4.06E-13 4.68E-13 9.89E-13 4.68E-13 6.76E-13 9.82E-13 1.14E-12 1.59E-11 0.5000 0.4300 0.0000 1 7.99467E-12 kpt; spin; max resid(k); each band: 1.77E-13 6.68E-13 2.71E-13 6.32E-13 5.86E-13 2.64E-13 8.32E-13 7.54E-13 6.46E-13 5.22E-13 8.61E-13 2.16E-13 2.42E-13 2.68E-13 3.26E-13 2.32E-13 4.58E-13 5.70E-13 8.65E-13 9.52E-13 5.25E-13 6.19E-13 8.36E-13 6.08E-13 2.26E-13 4.88E-13 7.99E-13 4.48E-13 5.90E-13 7.99E-12 0.5000 0.4400 0.0000 1 7.12644E-12 kpt; spin; max resid(k); each band: 8.72E-13 5.00E-13 6.33E-13 5.89E-13 3.56E-13 7.96E-13 2.98E-13 4.31E-13 3.02E-13 2.18E-13 3.56E-13 8.80E-13 3.07E-13 9.70E-13 3.27E-13 7.50E-13 3.21E-13 4.23E-13 1.10E-13 5.84E-13 2.24E-13 3.17E-13 5.63E-13 4.69E-13 6.53E-13 7.87E-13 7.27E-13 6.60E-13 1.23E-12 7.13E-12 0.5000 0.4500 0.0000 1 1.24036E-11 kpt; spin; max resid(k); each band: 8.22E-13 4.15E-13 6.20E-13 7.59E-13 3.18E-13 7.23E-13 2.66E-13 7.04E-13 4.26E-13 2.41E-13 3.65E-13 4.22E-13 2.37E-13 5.57E-13 3.99E-13 5.90E-13 1.78E-13 3.36E-13 9.70E-13 5.60E-13 2.20E-13 2.57E-13 4.66E-13 5.36E-13 7.35E-13 9.12E-13 5.76E-13 4.57E-13 1.20E-12 1.24E-11 0.5000 0.4600 0.0000 1 1.45802E-11 kpt; spin; max resid(k); each band: 7.16E-13 3.49E-13 5.69E-13 9.91E-13 2.94E-13 6.36E-13 8.51E-13 9.96E-13 4.42E-13 2.35E-13 3.17E-13 3.97E-13 2.21E-13 7.65E-13 5.02E-13 5.32E-13 5.97E-13 2.70E-13 7.48E-13 8.40E-13 2.41E-13 2.05E-13 3.95E-13 6.84E-13 7.12E-13 7.16E-13 5.54E-13 2.82E-13 1.04E-12 1.46E-11 0.5000 0.4700 0.0000 1 1.05175E-10 kpt; spin; max resid(k); each band: 6.11E-13 8.80E-13 5.23E-13 3.05E-13 9.79E-13 5.78E-13 5.59E-13 2.14E-13 4.15E-13 2.30E-13 2.40E-13 4.77E-13 2.18E-13 9.75E-13 5.30E-13 4.95E-13 3.25E-13 2.72E-13 5.86E-13 6.08E-13 2.37E-13 2.36E-13 3.42E-13 7.56E-13 6.48E-13 6.87E-13 7.49E-13 7.16E-13 5.14E-12 1.05E-10 0.5000 0.4800 0.0000 1 5.66228E-10 kpt; spin; max resid(k); each band: 4.14E-13 4.63E-13 8.50E-13 8.14E-13 6.29E-13 2.23E-13 2.68E-13 6.51E-13 8.06E-13 6.84E-13 9.60E-13 8.86E-13 3.75E-13 3.15E-13 6.51E-13 2.65E-13 4.95E-13 2.43E-13 2.79E-13 3.46E-13 4.68E-13 4.81E-13 2.03E-13 3.76E-13 3.98E-13 5.91E-13 5.20E-13 8.98E-13 5.48E-12 5.66E-10 0.5000 0.4900 0.0000 1 3.88935E-10 kpt; spin; max resid(k); each band: 5.42E-13 6.11E-13 9.60E-13 1.43E-13 4.91E-13 9.54E-13 3.49E-13 8.18E-13 9.40E-13 7.19E-13 9.68E-13 8.39E-13 3.25E-13 3.06E-13 2.10E-13 2.40E-13 3.96E-13 1.93E-13 2.17E-13 5.89E-13 4.92E-13 3.02E-13 1.78E-13 3.44E-13 9.91E-13 2.67E-13 7.48E-13 9.78E-13 1.28E-12 3.89E-10 0.5000 0.5000 0.0000 1 6.10137E-10 kpt; spin; max resid(k); each band: 9.19E-13 2.14E-13 6.42E-13 8.35E-13 2.79E-13 6.34E-13 6.67E-13 6.76E-13 1.83E-13 4.70E-13 1.50E-13 2.04E-13 3.18E-13 4.92E-13 5.72E-13 4.85E-13 2.28E-13 3.82E-13 1.50E-13 9.87E-13 7.89E-13 3.76E-13 9.59E-13 8.27E-13 6.22E-13 9.45E-13 1.59E-13 5.23E-13 2.49E-12 6.10E-10 0.4929 0.4929 0.0000 1 4.84926E-10 kpt; spin; max resid(k); each band: 6.13E-13 8.86E-13 4.38E-13 2.76E-13 3.51E-13 4.96E-13 6.20E-13 3.09E-13 6.41E-13 4.88E-13 9.67E-13 2.20E-13 7.54E-13 3.43E-13 7.57E-13 7.24E-13 3.17E-13 4.81E-13 2.28E-13 9.94E-13 2.95E-13 1.17E-13 3.31E-13 3.27E-13 2.33E-13 4.23E-13 5.91E-13 9.78E-13 4.88E-13 4.85E-10 0.4857 0.4857 0.0000 1 1.47941E-10 kpt; spin; max resid(k); each band: 5.53E-13 8.78E-13 5.03E-13 7.31E-13 5.90E-13 6.18E-13 2.34E-13 7.49E-13 6.10E-13 6.07E-13 8.73E-13 4.34E-13 3.77E-13 3.86E-13 7.26E-13 5.35E-13 3.12E-13 7.11E-13 2.89E-13 3.87E-13 4.16E-13 2.25E-13 3.77E-13 3.97E-13 5.92E-13 7.28E-13 2.45E-13 8.47E-13 1.94E-13 1.48E-10 0.4786 0.4786 0.0000 1 2.71167E-09 kpt; spin; max resid(k); each band: 2.58E-13 6.94E-13 3.98E-13 4.15E-13 5.74E-13 2.86E-13 2.46E-13 3.71E-13 9.77E-13 8.14E-13 4.99E-13 3.34E-13 4.88E-13 9.00E-13 2.87E-13 2.08E-13 6.39E-13 3.75E-13 2.07E-13 5.11E-13 4.34E-13 1.61E-13 4.16E-13 5.13E-13 1.49E-13 8.14E-13 7.48E-13 7.79E-13 3.97E-12 2.71E-09 0.4714 0.4714 0.0000 1 3.57928E-09 kpt; spin; max resid(k); each band: 2.99E-13 6.35E-13 3.65E-13 4.64E-13 5.36E-13 2.26E-13 9.05E-13 3.94E-13 8.58E-13 8.13E-13 5.58E-13 3.02E-13 3.28E-13 8.48E-13 3.27E-13 6.11E-13 5.89E-13 3.46E-13 1.87E-13 5.71E-13 2.69E-13 8.41E-13 2.37E-13 4.02E-13 3.43E-13 8.00E-13 3.39E-13 7.68E-13 5.75E-12 3.58E-09 0.4643 0.4643 0.0000 1 2.93327E-10 kpt; spin; max resid(k); each band: 3.73E-13 6.23E-13 3.56E-13 5.26E-13 4.96E-13 1.94E-13 8.39E-13 4.06E-13 7.19E-13 7.46E-13 7.03E-13 2.88E-13 2.46E-13 7.31E-13 3.80E-13 7.91E-13 6.13E-13 2.95E-13 2.74E-13 6.78E-13 5.63E-13 6.76E-13 2.58E-13 5.16E-13 6.52E-13 5.43E-13 7.46E-13 5.07E-13 8.56E-13 2.93E-10 0.4571 0.4571 0.0000 1 1.27618E-10 kpt; spin; max resid(k); each band: 3.88E-13 5.70E-13 9.32E-13 5.84E-13 4.37E-13 8.37E-13 8.63E-13 3.01E-13 5.92E-13 6.83E-13 7.65E-13 3.01E-13 2.53E-13 7.71E-13 4.20E-13 4.40E-13 7.35E-13 2.52E-13 3.89E-13 6.57E-13 1.99E-13 3.48E-13 3.32E-13 7.62E-13 7.43E-13 6.13E-13 2.36E-13 8.00E-13 1.23E-12 1.28E-10 0.4500 0.4500 0.0000 1 1.94495E-10 kpt; spin; max resid(k); each band: 4.27E-13 5.74E-13 7.82E-13 5.99E-13 4.30E-13 6.97E-13 9.02E-13 8.62E-13 6.14E-13 6.70E-13 7.48E-13 2.94E-13 3.10E-13 8.24E-13 4.21E-13 6.63E-13 8.04E-13 2.18E-13 4.71E-13 5.91E-13 2.85E-13 4.10E-13 4.28E-13 8.79E-13 9.35E-13 4.60E-13 8.03E-13 9.86E-13 1.71E-12 1.94E-10 0.4429 0.4429 0.0000 1 9.96884E-13 kpt; spin; max resid(k); each band: 7.32E-13 8.87E-13 9.97E-13 6.25E-13 4.59E-13 7.08E-13 2.18E-13 7.13E-13 7.08E-13 4.63E-13 6.83E-13 6.50E-13 7.89E-13 2.69E-13 2.94E-13 2.49E-13 4.19E-13 7.92E-13 8.92E-13 9.30E-13 7.25E-13 1.55E-13 6.29E-13 8.09E-13 8.43E-13 5.97E-13 6.43E-13 8.40E-13 8.83E-13 4.89E-13 0.4357 0.4357 0.0000 1 9.98714E-13 kpt; spin; max resid(k); each band: 9.51E-13 9.28E-13 9.38E-13 6.94E-13 4.76E-13 7.69E-13 2.23E-13 9.06E-13 8.07E-13 4.61E-13 6.39E-13 6.52E-13 8.09E-13 2.27E-13 2.71E-13 2.12E-13 4.97E-13 8.76E-13 1.99E-13 9.99E-13 7.33E-13 2.42E-13 5.32E-13 5.75E-13 1.74E-13 9.76E-13 9.37E-13 6.10E-13 4.99E-13 7.59E-13 0.4286 0.4286 0.0000 1 9.53917E-13 kpt; spin; max resid(k); each band: 2.26E-13 2.90E-13 9.31E-13 7.67E-13 5.11E-13 7.84E-13 9.54E-13 1.98E-13 9.05E-13 4.70E-13 6.02E-13 7.87E-13 7.82E-13 3.55E-13 2.46E-13 2.14E-13 6.96E-13 9.33E-13 2.89E-13 5.26E-13 6.96E-13 3.47E-13 6.27E-13 2.85E-13 2.00E-13 5.24E-13 7.03E-13 7.39E-13 8.73E-13 7.61E-13 0.4214 0.4214 0.0000 1 9.87902E-13 kpt; spin; max resid(k); each band: 2.78E-13 3.52E-13 2.61E-13 8.31E-13 5.54E-13 7.36E-13 7.83E-13 3.55E-13 9.88E-13 4.83E-13 6.29E-13 1.51E-13 6.52E-13 5.62E-13 2.73E-13 2.34E-13 8.99E-13 1.93E-13 3.97E-13 5.18E-13 7.27E-13 4.67E-13 6.95E-13 5.63E-13 2.08E-13 6.66E-13 2.93E-13 7.47E-13 7.47E-13 6.19E-13 0.4143 0.4143 0.0000 1 3.31223E-12 kpt; spin; max resid(k); each band: 3.38E-13 4.34E-13 3.45E-13 8.99E-13 6.05E-13 6.68E-13 5.62E-13 6.02E-13 2.79E-13 4.77E-13 7.03E-13 1.98E-13 3.86E-13 7.36E-13 3.45E-13 2.68E-13 2.26E-13 2.25E-13 5.04E-13 4.68E-13 7.95E-13 5.92E-13 2.66E-13 9.84E-13 1.87E-13 9.69E-13 6.37E-13 8.41E-13 3.31E-12 7.47E-13 0.4071 0.4071 0.0000 1 2.20776E-12 kpt; spin; max resid(k); each band: 2.85E-13 9.08E-13 4.03E-13 3.13E-13 4.39E-13 3.94E-13 7.81E-13 5.88E-13 9.21E-13 4.36E-13 2.25E-13 1.60E-13 1.32E-13 4.11E-13 4.26E-13 2.58E-13 5.42E-13 3.34E-13 2.87E-13 2.27E-13 9.44E-13 4.36E-13 9.28E-13 4.34E-13 3.61E-13 9.69E-13 2.51E-13 8.25E-13 8.53E-13 2.21E-12 0.4000 0.4000 0.0000 1 9.31957E-12 kpt; spin; max resid(k); each band: 2.92E-13 7.56E-13 4.66E-13 7.51E-13 4.96E-13 4.73E-13 7.91E-13 6.49E-13 3.84E-13 6.89E-13 3.43E-13 2.73E-13 8.27E-13 3.57E-13 3.10E-13 4.54E-13 1.99E-13 2.29E-13 2.07E-13 6.05E-13 2.90E-13 2.75E-13 8.44E-13 4.07E-13 9.75E-13 2.16E-13 4.67E-13 9.14E-13 3.93E-12 9.32E-12 0.3929 0.3929 0.0000 1 1.83206E-11 kpt; spin; max resid(k); each band: 3.09E-13 1.97E-13 3.07E-13 2.32E-13 2.93E-13 7.79E-13 1.05E-13 2.08E-13 4.17E-13 6.01E-13 2.67E-13 9.15E-13 2.45E-13 4.03E-13 7.48E-13 2.37E-13 4.17E-13 2.46E-13 2.95E-13 4.36E-13 4.69E-13 3.13E-13 2.32E-13 2.94E-13 3.33E-13 6.10E-13 8.28E-13 6.29E-13 1.09E-11 1.83E-11 0.3857 0.3857 0.0000 1 1.95094E-11 kpt; spin; max resid(k); each band: 2.79E-13 2.64E-13 9.23E-13 6.39E-13 5.43E-13 4.24E-13 4.61E-13 3.03E-13 3.69E-13 5.97E-13 3.65E-13 3.66E-13 3.53E-13 4.90E-13 6.41E-13 8.41E-13 7.44E-13 5.76E-13 9.67E-13 6.22E-13 6.53E-13 4.86E-13 6.68E-13 5.96E-13 8.55E-13 9.66E-13 3.15E-13 8.56E-13 2.39E-12 1.95E-11 0.3786 0.3786 0.0000 1 3.79191E-11 kpt; spin; max resid(k); each band: 3.18E-13 3.22E-13 2.06E-13 6.62E-13 6.37E-13 4.94E-13 4.44E-13 3.30E-13 3.79E-13 6.55E-13 4.74E-13 3.73E-13 9.42E-13 7.35E-13 7.60E-13 8.71E-13 2.07E-13 4.93E-13 1.81E-13 5.11E-13 7.27E-13 5.53E-13 8.09E-13 9.96E-13 9.09E-13 3.00E-13 6.04E-13 5.85E-13 5.79E-12 3.79E-11 0.3714 0.3714 0.0000 1 2.20045E-10 kpt; spin; max resid(k); each band: 3.76E-13 3.62E-13 2.60E-13 6.53E-13 7.78E-13 5.70E-13 4.80E-13 3.71E-13 4.12E-13 6.90E-13 5.78E-13 4.17E-13 6.29E-13 2.60E-13 8.53E-13 7.50E-13 3.17E-13 3.71E-13 1.89E-13 9.85E-13 8.97E-13 5.16E-13 8.55E-13 8.68E-13 8.31E-13 9.54E-13 6.18E-13 5.79E-13 5.31E-11 2.20E-10 0.3643 0.3643 0.0000 1 2.40788E-10 kpt; spin; max resid(k); each band: 3.47E-13 9.44E-13 6.51E-13 4.38E-13 3.38E-13 2.46E-13 8.23E-13 6.41E-13 4.20E-13 8.25E-13 4.08E-13 7.56E-13 9.07E-13 1.57E-13 5.53E-13 6.95E-13 4.94E-13 8.65E-13 1.47E-13 7.01E-13 9.70E-13 9.56E-13 3.51E-13 9.26E-13 3.89E-13 7.73E-13 8.40E-13 7.18E-13 5.59E-11 2.41E-10 0.3571 0.3571 0.0000 1 1.21879E-09 kpt; spin; max resid(k); each band: 3.39E-13 9.82E-13 7.74E-13 4.25E-13 3.62E-13 2.53E-13 8.08E-13 6.07E-13 3.99E-13 7.90E-13 4.36E-13 7.26E-13 2.57E-13 2.23E-13 7.07E-13 8.43E-13 6.59E-13 2.05E-13 1.64E-13 9.08E-13 3.59E-13 5.84E-13 5.03E-13 2.33E-13 4.63E-13 4.71E-13 9.98E-13 7.83E-13 2.35E-10 1.22E-09 0.3500 0.3500 0.0000 1 2.03644E-09 kpt; spin; max resid(k); each band: 3.86E-13 2.60E-13 2.26E-13 3.83E-13 3.49E-13 3.03E-13 3.45E-13 4.12E-13 6.82E-13 3.35E-13 9.81E-13 5.30E-13 3.13E-13 3.67E-13 4.32E-13 8.05E-13 8.81E-13 7.69E-13 3.62E-13 7.75E-13 8.86E-13 8.44E-13 2.65E-13 3.71E-13 9.71E-13 2.51E-13 9.37E-13 3.37E-13 2.04E-09 1.10E-09 0.3429 0.3429 0.0000 1 1.39663E-08 kpt; spin; max resid(k); each band: 2.75E-13 8.04E-13 9.95E-13 9.16E-13 4.32E-13 7.90E-13 3.21E-13 1.80E-13 8.79E-13 9.75E-13 2.66E-13 6.88E-13 5.69E-13 3.77E-13 2.97E-13 3.77E-13 6.25E-13 2.26E-13 3.52E-13 2.42E-13 7.63E-13 2.84E-13 3.12E-13 9.40E-13 2.84E-13 7.23E-13 5.22E-13 6.57E-13 4.59E-10 1.40E-08 0.3357 0.3357 0.0000 1 6.60048E-09 kpt; spin; max resid(k); each band: 3.02E-13 7.69E-13 8.84E-13 1.76E-13 4.58E-13 7.55E-13 3.71E-13 1.71E-13 8.99E-13 2.46E-13 3.27E-13 6.20E-13 5.86E-13 3.82E-13 1.69E-13 3.74E-13 6.85E-13 8.20E-13 3.41E-13 9.37E-13 7.46E-13 2.98E-13 2.69E-13 5.57E-13 8.48E-13 6.21E-13 4.69E-13 6.30E-13 2.16E-10 6.60E-09 0.3286 0.3286 0.0000 1 2.27180E-10 kpt; spin; max resid(k); each band: 3.12E-13 6.37E-13 8.69E-13 9.56E-13 4.18E-13 7.59E-13 4.23E-13 9.67E-13 9.69E-13 2.51E-13 1.93E-13 4.93E-13 4.81E-13 8.79E-13 1.50E-13 2.81E-13 5.79E-13 6.95E-13 7.98E-13 9.26E-13 7.55E-13 2.98E-13 2.40E-13 7.78E-13 2.44E-13 8.89E-13 4.77E-13 7.78E-13 3.17E-11 2.27E-10 0.3214 0.3214 0.0000 1 3.33690E-08 kpt; spin; max resid(k); each band: 9.78E-13 5.75E-13 3.80E-13 8.21E-13 4.23E-13 2.13E-13 4.06E-13 4.42E-13 3.49E-13 5.25E-13 7.10E-13 9.56E-13 6.32E-13 9.02E-13 4.82E-13 2.39E-13 3.38E-13 4.84E-13 4.54E-13 6.92E-13 4.63E-13 8.29E-13 2.63E-13 3.51E-13 5.73E-13 4.19E-13 3.67E-13 5.12E-13 3.34E-08 1.48E-08 0.3143 0.3143 0.0000 1 1.02777E-08 kpt; spin; max resid(k); each band: 3.61E-13 5.12E-13 4.01E-13 4.21E-13 4.22E-13 4.42E-13 2.53E-13 3.45E-13 9.57E-13 3.09E-13 7.39E-13 5.96E-13 2.47E-13 3.27E-13 2.27E-13 8.45E-13 3.47E-13 9.07E-13 7.73E-13 2.78E-13 8.90E-13 8.33E-13 3.39E-13 5.12E-13 6.89E-13 4.58E-13 8.04E-13 5.98E-13 1.03E-08 8.63E-10 0.3071 0.3071 0.0000 1 1.26114E-09 kpt; spin; max resid(k); each band: 2.98E-13 6.11E-13 9.95E-13 3.89E-13 5.47E-13 5.41E-13 5.97E-13 4.41E-13 2.42E-13 3.77E-13 6.49E-13 3.74E-13 2.90E-13 9.79E-13 2.87E-13 5.68E-13 2.09E-13 3.76E-13 8.13E-13 5.12E-13 5.52E-13 4.31E-13 3.07E-13 4.60E-13 5.86E-13 9.04E-13 6.37E-13 4.95E-13 1.26E-09 4.46E-11 0.3000 0.3000 0.0000 1 1.61636E-08 kpt; spin; max resid(k); each band: 7.03E-13 4.52E-13 1.87E-13 3.00E-13 4.69E-13 9.40E-13 4.11E-13 8.86E-13 7.15E-13 3.40E-13 4.02E-13 1.96E-13 2.94E-13 8.92E-13 4.46E-13 6.21E-13 2.85E-13 9.72E-13 5.64E-13 5.43E-13 3.37E-13 2.19E-13 4.07E-13 3.30E-13 4.45E-13 9.14E-13 2.32E-13 8.59E-13 1.62E-08 1.20E-09 0.2929 0.2929 0.0000 1 4.06209E-09 kpt; spin; max resid(k); each band: 6.68E-13 4.69E-13 1.88E-13 3.03E-13 4.63E-13 1.08E-13 3.95E-13 8.67E-13 6.71E-13 3.10E-13 3.39E-13 1.84E-13 2.27E-13 8.48E-13 4.51E-13 6.18E-13 2.42E-13 8.91E-13 5.45E-13 4.04E-13 3.25E-13 7.02E-13 3.07E-13 2.93E-13 4.60E-13 2.66E-13 9.08E-13 3.41E-13 4.06E-09 5.57E-11 0.2857 0.2857 0.0000 1 1.30758E-09 kpt; spin; max resid(k); each band: 5.89E-13 7.75E-13 2.99E-13 2.87E-13 9.30E-13 2.04E-13 2.31E-13 6.49E-13 2.89E-13 6.15E-13 6.29E-13 7.54E-13 5.01E-13 3.23E-13 2.18E-13 4.29E-13 3.45E-13 1.95E-13 2.80E-13 7.72E-13 5.47E-13 6.26E-13 3.32E-13 3.16E-13 3.62E-13 3.24E-13 7.59E-13 4.96E-13 2.22E-11 1.31E-09 0.2786 0.2786 0.0000 1 1.09224E-06 kpt; spin; max resid(k); each band: 2.57E-13 7.54E-13 6.95E-13 9.68E-13 8.94E-13 9.30E-13 8.98E-13 3.06E-13 6.77E-13 4.75E-13 2.32E-13 2.68E-13 3.16E-13 6.22E-13 4.55E-13 2.83E-13 8.06E-13 4.92E-13 9.23E-13 3.93E-13 7.68E-13 2.38E-13 8.68E-13 8.66E-13 3.40E-13 2.15E-13 6.88E-13 9.06E-13 1.18E-07 1.09E-06 0.2714 0.2714 0.0000 1 2.43044E-08 kpt; spin; max resid(k); each band: 1.94E-13 4.02E-13 9.81E-13 5.56E-13 2.60E-13 6.33E-13 7.68E-13 3.08E-13 4.02E-13 5.01E-13 4.32E-13 9.58E-13 7.92E-13 6.47E-13 3.83E-13 7.43E-13 4.76E-13 9.27E-13 5.39E-13 2.93E-13 2.42E-13 3.22E-13 3.71E-13 2.30E-13 8.00E-13 7.45E-13 3.29E-13 7.45E-13 2.43E-08 6.66E-09 0.2643 0.2643 0.0000 1 2.53992E-07 kpt; spin; max resid(k); each band: 1.70E-13 4.61E-13 5.14E-13 5.07E-13 4.98E-13 4.18E-13 4.99E-13 4.48E-13 7.84E-13 2.68E-13 4.95E-13 6.82E-13 2.78E-13 4.39E-13 5.63E-13 9.65E-13 8.63E-13 3.10E-13 3.13E-13 4.31E-13 8.28E-13 4.51E-13 7.71E-13 6.25E-13 9.23E-13 4.80E-13 8.99E-13 5.50E-13 5.09E-08 2.54E-07 0.2571 0.2571 0.0000 1 3.15345E-07 kpt; spin; max resid(k); each band: 1.77E-13 5.15E-13 4.17E-13 3.47E-13 5.17E-13 4.02E-13 1.51E-13 5.44E-13 6.50E-13 7.27E-13 5.30E-13 8.94E-13 6.87E-13 4.18E-13 7.59E-13 8.27E-13 9.10E-13 4.39E-13 2.37E-13 3.94E-13 4.34E-13 2.41E-13 3.64E-13 6.88E-13 6.63E-13 3.14E-13 3.27E-13 3.56E-13 5.61E-08 3.15E-07 0.2500 0.2500 0.0000 1 1.47489E-07 kpt; spin; max resid(k); each band: 2.03E-13 5.84E-13 4.49E-13 4.18E-13 4.98E-13 4.92E-13 2.59E-13 6.55E-13 6.79E-13 4.32E-13 5.68E-13 2.11E-13 9.29E-13 3.98E-13 6.82E-13 7.37E-13 1.96E-13 3.47E-13 7.69E-13 3.54E-13 6.80E-13 7.61E-13 5.70E-13 4.24E-13 3.00E-13 3.29E-13 3.00E-13 5.14E-13 7.09E-08 1.47E-07 0.2429 0.2429 0.0000 1 6.61829E-08 kpt; spin; max resid(k); each band: 9.39E-13 5.52E-13 5.43E-13 4.16E-13 4.51E-13 5.95E-13 3.00E-13 7.58E-13 2.85E-13 2.84E-13 6.09E-13 2.45E-13 1.69E-13 3.57E-13 6.39E-13 7.89E-13 2.04E-13 9.89E-13 8.09E-13 7.20E-13 4.15E-13 3.20E-13 8.57E-13 5.89E-13 6.74E-13 1.73E-13 2.92E-13 2.38E-13 6.62E-08 6.28E-08 0.2357 0.2357 0.0000 1 3.43423E-07 kpt; spin; max resid(k); each band: 4.59E-13 7.90E-13 5.13E-13 2.02E-13 5.44E-13 2.72E-13 9.86E-13 4.40E-13 3.51E-13 7.43E-13 9.06E-13 8.15E-13 3.12E-13 5.43E-13 4.53E-13 9.49E-13 2.39E-13 3.69E-13 1.70E-13 4.43E-13 5.70E-13 7.26E-13 5.23E-13 1.83E-13 6.25E-13 6.88E-13 3.47E-13 8.85E-13 5.87E-08 3.43E-07 0.2286 0.2286 0.0000 1 3.65038E-09 kpt; spin; max resid(k); each band: 9.06E-13 4.99E-13 3.45E-13 2.56E-13 5.64E-13 4.51E-13 9.51E-13 8.57E-13 3.01E-13 3.50E-13 3.28E-13 5.31E-13 6.86E-13 7.04E-13 3.67E-13 3.92E-13 2.74E-13 1.77E-13 7.18E-13 2.55E-13 2.91E-13 4.00E-13 2.48E-13 5.07E-13 4.63E-13 1.71E-13 2.31E-13 5.86E-13 5.26E-10 3.65E-09 0.2214 0.2214 0.0000 1 2.36173E-08 kpt; spin; max resid(k); each band: 4.37E-13 1.99E-13 8.80E-13 3.54E-13 4.44E-13 9.42E-13 6.28E-13 5.94E-13 5.11E-13 6.24E-13 1.88E-13 3.75E-13 1.95E-13 3.57E-13 5.43E-13 2.72E-13 3.44E-13 2.84E-13 3.15E-13 6.23E-13 4.63E-13 2.92E-13 4.28E-13 9.01E-13 8.58E-13 6.79E-13 9.42E-13 5.14E-13 3.28E-09 2.36E-08 0.2143 0.2143 0.0000 1 1.16728E-08 kpt; spin; max resid(k); each band: 4.31E-13 2.10E-13 8.65E-13 3.58E-13 4.62E-13 9.84E-13 6.24E-13 7.03E-13 4.40E-13 5.93E-13 1.92E-13 3.36E-13 1.89E-13 3.00E-13 3.58E-13 3.06E-13 3.27E-13 2.81E-13 2.57E-13 5.12E-13 3.66E-13 3.59E-13 3.77E-13 5.26E-13 5.59E-13 5.03E-13 9.04E-13 3.55E-13 3.52E-09 1.17E-08 0.2071 0.2071 0.0000 1 1.01545E-06 kpt; spin; max resid(k); each band: 3.83E-13 2.24E-13 6.92E-13 8.80E-13 4.52E-13 6.46E-13 7.10E-13 2.92E-13 1.91E-13 4.62E-13 3.95E-13 6.58E-13 6.44E-13 8.55E-13 7.56E-13 3.57E-13 6.56E-13 9.59E-13 4.46E-13 6.37E-13 7.36E-13 3.23E-13 9.68E-13 4.49E-13 1.41E-13 3.67E-13 5.59E-13 7.56E-13 6.58E-08 1.02E-06 0.2000 0.2000 0.0000 1 2.21365E-08 kpt; spin; max resid(k); each band: 2.34E-13 5.92E-13 2.30E-13 2.05E-13 2.03E-13 3.80E-13 3.63E-13 2.60E-13 9.28E-13 3.22E-13 2.31E-13 3.11E-13 2.37E-13 3.42E-13 8.73E-13 5.09E-13 7.11E-13 5.67E-13 7.44E-13 7.49E-13 2.04E-13 7.64E-13 2.24E-13 2.27E-13 3.23E-13 4.88E-13 6.19E-13 4.30E-13 2.04E-10 2.21E-08 0.1929 0.1929 0.0000 1 1.29577E-08 kpt; spin; max resid(k); each band: 8.12E-13 2.37E-13 6.15E-13 5.55E-13 2.48E-13 5.78E-13 2.53E-13 3.01E-13 3.02E-13 4.02E-13 3.76E-13 7.25E-13 7.08E-13 4.22E-13 3.76E-13 2.77E-13 2.25E-13 6.51E-13 9.28E-13 2.70E-13 6.72E-13 8.27E-13 2.88E-13 4.42E-13 9.43E-13 2.32E-13 6.35E-13 5.83E-13 3.48E-09 1.30E-08 0.1857 0.1857 0.0000 1 1.75935E-08 kpt; spin; max resid(k); each band: 9.38E-13 2.45E-13 6.15E-13 5.35E-13 2.46E-13 8.45E-13 2.85E-13 2.52E-13 2.95E-13 4.42E-13 3.46E-13 6.94E-13 8.18E-13 3.78E-13 4.24E-13 3.31E-13 4.00E-13 9.10E-13 2.38E-13 2.52E-13 6.42E-13 2.54E-13 3.89E-13 1.10E-13 6.97E-13 2.65E-13 3.00E-13 5.57E-13 4.14E-09 1.76E-08 0.1786 0.1786 0.0000 1 1.24445E-06 kpt; spin; max resid(k); each band: 4.36E-13 2.56E-13 6.30E-13 8.54E-13 6.26E-13 9.71E-13 4.99E-13 2.70E-13 5.80E-13 5.61E-13 9.20E-13 5.34E-13 4.53E-13 8.95E-13 5.58E-13 5.81E-13 3.03E-13 5.21E-13 6.30E-13 9.56E-13 5.62E-13 6.40E-13 8.25E-13 6.05E-13 7.70E-13 7.29E-13 4.55E-13 6.30E-13 2.27E-07 1.24E-06 0.1714 0.1714 0.0000 1 1.29052E-06 kpt; spin; max resid(k); each band: 4.17E-13 2.45E-13 6.43E-13 1.67E-13 6.95E-13 2.84E-13 5.47E-13 2.88E-13 6.55E-13 5.99E-13 9.78E-13 4.59E-13 4.97E-13 9.53E-13 5.91E-13 8.77E-13 2.44E-13 5.24E-13 4.70E-13 9.76E-13 6.94E-13 8.99E-13 9.23E-13 7.96E-13 2.59E-13 8.55E-13 9.91E-13 5.94E-13 2.14E-07 1.29E-06 0.1643 0.1643 0.0000 1 1.53119E-07 kpt; spin; max resid(k); each band: 3.63E-13 5.09E-13 2.34E-13 3.34E-13 6.53E-13 4.04E-13 7.74E-13 4.32E-13 4.31E-13 6.13E-13 4.07E-13 8.33E-13 2.22E-13 1.48E-13 5.26E-13 4.19E-13 4.25E-13 2.58E-13 2.34E-13 7.10E-13 6.30E-13 5.82E-13 9.70E-13 5.98E-13 7.64E-13 1.87E-13 4.41E-13 7.87E-13 1.53E-07 7.02E-08 0.1571 0.1571 0.0000 1 1.04160E-05 kpt; spin; max resid(k); each band: 6.62E-13 8.18E-13 6.34E-13 5.27E-13 9.70E-13 6.14E-13 3.57E-13 3.74E-13 3.70E-13 3.95E-13 2.84E-13 4.96E-13 6.83E-13 3.17E-13 4.56E-13 7.57E-13 4.40E-13 2.39E-13 5.26E-13 3.08E-13 4.34E-13 3.90E-13 8.91E-13 3.39E-13 2.61E-13 2.37E-13 3.27E-13 6.39E-13 4.40E-07 1.04E-05 0.1500 0.1500 0.0000 1 5.32818E-06 kpt; spin; max resid(k); each band: 6.82E-13 1.88E-13 7.37E-13 5.06E-13 9.55E-13 6.76E-13 4.08E-13 3.19E-13 4.29E-13 3.84E-13 1.90E-13 5.58E-13 5.48E-13 2.57E-13 4.80E-13 7.83E-13 3.18E-13 3.02E-13 5.90E-13 3.02E-13 3.46E-13 3.20E-13 7.40E-13 2.97E-13 1.67E-13 9.54E-13 7.55E-13 4.01E-13 1.99E-07 5.33E-06 0.1429 0.1429 0.0000 1 1.72121E-06 kpt; spin; max resid(k); each band: 3.59E-13 6.41E-13 4.55E-13 7.50E-13 6.39E-13 1.98E-13 3.52E-13 1.30E-13 6.51E-13 3.63E-13 8.64E-13 2.32E-13 4.44E-13 5.73E-13 7.07E-13 7.71E-13 4.02E-13 3.29E-13 5.44E-13 2.04E-13 3.43E-13 8.02E-13 6.99E-13 5.90E-13 7.60E-13 8.39E-13 1.92E-13 6.52E-13 4.10E-07 1.72E-06 0.1357 0.1357 0.0000 1 2.37599E-07 kpt; spin; max resid(k); each band: 3.98E-13 8.27E-13 3.38E-13 7.10E-13 6.00E-13 8.13E-13 2.33E-13 8.75E-13 7.40E-13 2.75E-13 8.79E-13 3.01E-13 2.89E-13 4.39E-13 6.66E-13 7.57E-13 3.62E-13 4.34E-13 4.11E-13 1.74E-13 2.71E-13 5.09E-13 3.30E-13 8.64E-13 3.90E-13 7.42E-13 7.80E-13 4.43E-13 1.83E-07 2.38E-07 0.1286 0.1286 0.0000 1 3.43734E-05 kpt; spin; max resid(k); each band: 9.13E-13 4.11E-13 3.41E-13 5.62E-13 5.91E-13 5.92E-13 5.94E-13 8.38E-13 5.80E-13 3.38E-13 1.56E-13 5.45E-13 6.22E-13 3.50E-13 8.04E-13 8.82E-13 9.35E-13 3.94E-13 4.78E-13 9.88E-13 8.19E-13 5.20E-13 7.79E-13 9.04E-13 6.23E-13 1.93E-13 5.91E-13 6.27E-13 2.88E-05 3.44E-05 0.1214 0.1214 0.0000 1 3.83308E-05 kpt; spin; max resid(k); each band: 9.35E-13 3.76E-13 3.13E-13 5.54E-13 5.87E-13 6.06E-13 6.18E-13 7.77E-13 6.05E-13 3.34E-13 1.67E-13 4.84E-13 5.43E-13 3.00E-13 8.89E-13 4.60E-13 8.18E-13 3.96E-13 5.39E-13 9.77E-13 7.66E-13 3.26E-13 6.92E-13 7.04E-13 3.81E-13 9.05E-13 6.83E-13 5.88E-13 2.79E-05 3.83E-05 0.1143 0.1143 0.0000 1 4.25136E-07 kpt; spin; max resid(k); each band: 2.96E-13 2.89E-13 3.62E-13 2.24E-13 3.47E-13 2.92E-13 4.06E-13 3.00E-13 4.44E-13 4.64E-13 9.92E-13 7.28E-13 3.11E-13 2.82E-13 4.57E-13 5.74E-13 4.60E-13 2.73E-13 4.64E-13 2.56E-13 1.72E-13 7.55E-13 3.21E-13 5.39E-13 4.23E-13 7.73E-13 4.28E-13 9.04E-13 8.65E-08 4.25E-07 0.1071 0.1071 0.0000 1 4.69623E-07 kpt; spin; max resid(k); each band: 3.41E-13 2.74E-13 3.06E-13 7.06E-13 3.81E-13 2.80E-13 4.52E-13 2.43E-13 7.86E-13 3.17E-13 7.91E-13 3.63E-13 2.08E-13 6.02E-13 7.06E-13 4.11E-13 3.09E-13 1.75E-13 2.38E-13 2.25E-13 4.20E-13 8.54E-13 2.44E-13 5.33E-13 2.45E-13 8.21E-13 3.79E-13 5.23E-13 4.70E-07 3.23E-07 0.1000 0.1000 0.0000 1 6.92562E-06 kpt; spin; max resid(k); each band: 5.65E-13 6.54E-13 3.30E-13 2.35E-13 3.40E-13 6.41E-13 3.54E-13 3.27E-13 4.47E-13 8.62E-13 4.87E-13 5.79E-13 2.32E-13 9.25E-13 5.59E-13 2.49E-13 1.93E-13 6.50E-13 9.60E-13 8.57E-13 2.78E-13 9.47E-13 3.62E-13 2.05E-13 2.76E-13 6.24E-13 7.85E-13 2.25E-13 6.93E-06 3.05E-08 0.0929 0.0929 0.0000 1 1.71371E-06 kpt; spin; max resid(k); each band: 2.60E-13 5.74E-13 9.88E-13 4.65E-13 5.99E-13 9.71E-13 4.94E-13 7.21E-13 1.18E-13 2.78E-13 2.23E-13 5.47E-13 2.05E-13 3.12E-13 5.22E-13 3.65E-13 7.37E-13 7.54E-13 5.51E-13 7.23E-13 3.53E-13 1.95E-13 5.10E-13 5.89E-13 7.52E-13 4.76E-13 2.94E-13 5.31E-13 4.74E-07 1.71E-06 0.0857 0.0857 0.0000 1 2.95788E-06 kpt; spin; max resid(k); each band: 2.63E-13 6.50E-13 3.37E-13 5.14E-13 6.20E-13 2.13E-13 5.27E-13 6.60E-13 1.35E-13 2.88E-13 2.16E-13 5.63E-13 2.06E-13 3.20E-13 4.71E-13 3.73E-13 7.29E-13 7.70E-13 6.27E-13 1.69E-13 3.42E-13 8.45E-13 4.21E-13 5.60E-13 5.72E-13 4.64E-13 1.39E-13 4.32E-13 6.44E-07 2.96E-06 0.0786 0.0786 0.0000 1 3.77550E-06 kpt; spin; max resid(k); each band: 2.67E-13 7.50E-13 3.76E-13 5.65E-13 6.32E-13 2.23E-13 5.72E-13 6.01E-13 1.56E-13 2.94E-13 1.96E-13 5.41E-13 2.19E-13 3.30E-13 3.89E-13 4.24E-13 6.98E-13 8.75E-13 6.89E-13 2.69E-13 3.34E-13 6.91E-13 3.19E-13 4.53E-13 8.85E-13 4.19E-13 5.51E-13 3.72E-13 8.08E-07 3.78E-06 0.0714 0.0714 0.0000 1 3.45724E-06 kpt; spin; max resid(k); each band: 2.68E-13 8.81E-13 4.26E-13 6.13E-13 6.36E-13 2.28E-13 6.28E-13 5.68E-13 1.68E-13 3.02E-13 1.56E-13 4.89E-13 2.52E-13 3.43E-13 5.78E-13 6.14E-13 6.57E-13 2.36E-13 7.03E-13 3.64E-13 3.03E-13 6.07E-13 7.72E-13 3.39E-13 8.47E-13 3.77E-13 4.25E-13 3.51E-13 9.47E-07 3.46E-06 0.0643 0.0643 0.0000 1 5.18975E-06 kpt; spin; max resid(k); each band: 3.53E-13 5.58E-13 3.72E-13 7.21E-13 2.42E-13 7.05E-13 2.31E-13 3.79E-13 2.97E-13 3.58E-13 6.09E-13 2.03E-13 6.31E-13 5.93E-13 8.66E-13 9.99E-13 3.00E-13 2.46E-13 4.07E-13 5.60E-13 6.65E-13 3.08E-13 9.04E-13 3.09E-13 8.02E-13 6.10E-13 8.75E-13 8.95E-13 3.84E-06 5.19E-06 0.0571 0.0571 0.0000 1 2.29273E-06 kpt; spin; max resid(k); each band: 3.68E-13 3.43E-13 2.61E-13 2.54E-13 6.99E-13 6.38E-13 3.68E-13 2.50E-13 7.93E-13 5.01E-13 2.63E-13 4.26E-13 5.55E-13 2.66E-13 6.26E-13 7.02E-13 1.68E-13 4.22E-13 3.42E-13 6.03E-13 7.84E-13 7.32E-13 4.09E-13 3.09E-13 2.61E-13 3.59E-13 1.97E-13 6.95E-13 1.49E-06 2.29E-06 0.0500 0.0500 0.0000 1 3.33093E-06 kpt; spin; max resid(k); each band: 3.66E-13 3.31E-13 2.84E-13 2.65E-13 7.11E-13 6.64E-13 3.77E-13 2.55E-13 9.15E-13 4.91E-13 2.25E-13 4.83E-13 5.18E-13 2.52E-13 7.17E-13 7.72E-13 1.84E-13 4.63E-13 3.11E-13 6.70E-13 8.21E-13 7.02E-13 9.63E-13 2.52E-13 5.61E-13 4.24E-13 8.17E-14 7.70E-13 1.30E-06 3.33E-06 0.0429 0.0429 0.0000 1 8.58577E-07 kpt; spin; max resid(k); each band: 3.34E-13 3.00E-13 2.76E-13 7.60E-13 4.24E-13 4.24E-13 3.05E-13 5.36E-13 7.65E-13 1.37E-13 4.88E-13 6.00E-13 3.37E-13 3.25E-13 4.55E-13 2.86E-13 2.85E-13 4.19E-13 7.34E-13 3.08E-13 2.74E-13 9.77E-13 2.73E-13 6.97E-13 7.63E-13 7.77E-13 9.93E-14 5.56E-13 3.62E-07 8.59E-07 0.0357 0.0357 0.0000 1 6.16877E-07 kpt; spin; max resid(k); each band: 5.67E-13 3.16E-13 2.90E-13 6.83E-13 2.63E-13 9.96E-13 8.70E-13 3.34E-13 4.58E-13 6.07E-13 9.64E-13 3.11E-13 4.21E-13 2.05E-13 8.43E-13 5.54E-13 2.50E-13 3.32E-13 7.15E-13 4.18E-13 8.90E-13 7.80E-13 5.11E-13 5.07E-13 7.61E-13 2.33E-13 9.41E-13 9.47E-13 6.17E-07 4.13E-07 0.0286 0.0286 0.0000 1 2.62907E-07 kpt; spin; max resid(k); each band: 4.07E-13 3.61E-13 2.27E-13 2.67E-13 3.14E-13 6.04E-13 8.99E-13 2.33E-13 3.64E-13 5.17E-13 8.54E-13 5.27E-13 2.71E-13 2.45E-13 8.86E-13 3.95E-13 2.31E-13 3.04E-13 5.66E-13 7.15E-13 3.24E-13 5.53E-13 7.58E-13 8.20E-13 8.91E-13 8.22E-13 4.47E-13 3.83E-13 5.10E-08 2.63E-07 0.0214 0.0214 0.0000 1 2.22777E-07 kpt; spin; max resid(k); each band: 2.47E-13 6.57E-13 7.43E-13 8.32E-13 9.77E-13 6.00E-13 2.53E-13 9.83E-13 2.33E-13 3.13E-13 3.40E-13 4.85E-13 5.76E-13 2.89E-13 9.10E-13 6.11E-13 2.73E-13 3.06E-13 5.08E-13 4.80E-13 4.59E-13 8.28E-13 8.57E-13 1.96E-13 3.22E-13 3.53E-13 7.14E-13 4.40E-13 8.66E-08 2.23E-07 0.0143 0.0143 0.0000 1 4.15180E-08 kpt; spin; max resid(k); each band: 3.26E-13 5.84E-13 5.15E-13 3.77E-13 6.66E-13 8.71E-13 3.30E-13 8.19E-13 4.14E-13 4.07E-13 5.31E-13 2.56E-13 8.25E-13 5.86E-13 3.99E-13 1.96E-13 5.56E-13 7.47E-13 6.20E-13 9.85E-13 7.76E-13 2.88E-13 6.65E-13 5.63E-13 7.88E-13 2.89E-13 3.42E-13 8.54E-13 4.80E-09 4.15E-08 0.0071 0.0071 0.0000 1 7.88752E-10 kpt; spin; max resid(k); each band: 3.49E-13 7.64E-13 4.54E-13 3.98E-13 7.10E-13 8.06E-13 4.96E-13 9.16E-13 4.19E-13 3.83E-13 5.52E-13 2.47E-13 8.83E-13 4.39E-13 4.56E-13 2.96E-13 6.26E-13 7.57E-13 5.50E-13 8.35E-13 9.38E-13 3.67E-13 9.04E-13 3.26E-13 8.71E-13 2.83E-13 7.32E-13 6.75E-13 3.58E-10 7.89E-10 0.0000 0.0000 0.0000 1 9.32187E-13 kpt; spin; max resid(k); each band: 3.84E-13 5.38E-13 3.04E-13 3.57E-13 8.55E-13 6.80E-13 2.28E-13 3.39E-13 3.70E-13 1.44E-13 4.62E-13 6.02E-13 5.85E-13 8.94E-13 6.13E-13 1.93E-13 5.48E-13 7.73E-13 2.20E-13 9.08E-13 2.22E-13 4.33E-13 7.96E-13 5.06E-13 7.27E-13 8.97E-13 3.84E-13 2.65E-13 3.67E-13 9.32E-13 reduced coordinates (array xred) for 5 atoms 0.000000000000 0.000000000000 0.000000000000 0.500000000000 0.500000000000 0.500000000000 0.500000000000 0.000000000000 0.000000000000 0.000000000000 0.500000000000 0.000000000000 0.000000000000 0.000000000000 0.500000000000 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 2 1.92104556148385 1.92104556148385 1.92104556148385 3 1.92104556148385 0.00000000000000 0.00000000000000 4 0.00000000000000 1.92104556148385 0.00000000000000 5 0.00000000000000 0.00000000000000 1.92104556148385 length scales= 7.260500000000 7.260500000000 7.260500000000 bohr = 3.842091122968 3.842091122968 3.842091122968 angstroms prteigrs : about to open file tdmft_5o_DS3_EIG Eigenvalues (hartree) for nkpt= 261 k points: kpt# 1, nband= 30, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord) -2.10224 -1.15427 -1.15427 -1.15427 -0.96356 -0.36978 -0.36978 -0.36978 -0.31919 -0.31919 -0.31919 0.02713 0.05419 0.05419 0.07592 0.07592 0.07592 0.21920 0.21920 0.21920 0.35033 0.35033 0.35033 0.48352 0.48352 0.48352 0.49486 0.49486 0.59107 0.59109 kpt# 2, nband= 30, wtk= 1.00000, kpt= 0.4944 0.4944 0.4944 (reduced coord) -2.10224 -1.15427 -1.15427 -1.15427 -0.96356 -0.36984 -0.36979 -0.36979 -0.31917 -0.31917 -0.31913 0.02717 0.05421 0.05421 0.07590 0.07593 0.07593 0.21916 0.21916 0.21919 0.35030 0.35031 0.35031 0.48356 0.48356 0.48358 0.49484 0.49484 0.59103 0.59106 kpt# 3, nband= 30, wtk= 1.00000, kpt= 0.4889 0.4889 0.4889 (reduced coord) -2.10224 -1.15427 -1.15427 -1.15427 -0.96356 -0.37000 -0.36982 -0.36982 -0.31912 -0.31912 -0.31898 0.02727 0.05427 0.05427 0.07584 0.07596 0.07596 0.21905 0.21905 0.21914 0.35023 0.35025 0.35025 0.48366 0.48366 0.48375 0.49478 0.49478 0.59091 0.59096 kpt# 4, nband= 30, wtk= 1.00000, kpt= 0.4833 0.4833 0.4833 (reduced coord) -2.10224 -1.15427 -1.15427 -1.15427 -0.96357 -0.37028 -0.36988 -0.36988 -0.31904 -0.31904 -0.31871 0.02744 0.05436 0.05436 0.07573 0.07601 0.07601 0.21885 0.21885 0.21906 0.35012 0.35014 0.35014 0.48383 0.48383 0.48403 0.49470 0.49470 0.59072 0.59075 kpt# 5, nband= 30, wtk= 1.00000, kpt= 0.4778 0.4778 0.4778 (reduced coord) -2.10224 -1.15426 -1.15426 -1.15426 -0.96357 -0.37066 -0.36995 -0.36995 -0.31893 -0.31893 -0.31835 0.02768 0.05449 0.05449 0.07558 0.07608 0.07608 0.21858 0.21858 0.21895 0.34995 0.35000 0.35000 0.48404 0.48404 0.48442 0.49460 0.49460 0.59045 0.59047 kpt# 6, nband= 30, wtk= 1.00000, kpt= 0.4722 0.4722 0.4722 (reduced coord) -2.10224 -1.15426 -1.15426 -1.15426 -0.96358 -0.37114 -0.37005 -0.37005 -0.31879 -0.31879 -0.31790 0.02798 0.05465 0.05465 0.07540 0.07617 0.07617 0.21824 0.21824 0.21881 0.34974 0.34981 0.34981 0.48429 0.48429 0.48492 0.49450 0.49450 0.59010 0.59037 kpt# 7, nband= 30, wtk= 1.00000, kpt= 0.4667 0.4667 0.4667 (reduced coord) -2.10225 -1.15426 -1.15426 -1.15426 -0.96359 -0.37172 -0.37016 -0.37016 -0.31862 -0.31862 -0.31735 0.02835 0.05485 0.05485 0.07518 0.07627 0.07627 0.21782 0.21782 0.21864 0.34948 0.34959 0.34959 0.48454 0.48454 0.48552 0.49442 0.49442 0.58968 0.58979 kpt# 8, nband= 30, wtk= 1.00000, kpt= 0.4611 0.4611 0.4611 (reduced coord) -2.10225 -1.15425 -1.15425 -1.15425 -0.96360 -0.37238 -0.37030 -0.37030 -0.31842 -0.31842 -0.31673 0.02878 0.05509 0.05509 0.07493 0.07640 0.07640 0.21734 0.21734 0.21843 0.34918 0.34932 0.34932 0.48476 0.48476 0.48622 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-0.30685 0.10239 0.10239 0.10239 0.17342 0.17342 0.17342 0.20494 0.20494 0.20494 0.25678 0.25678 0.25678 0.34087 0.34087 0.41900 0.41900 0.45930 0.53307 0.53307 Total charge density [el/Bohr^3] Maximum= 1.9681E+00 at reduced coord. 0.0000 0.0000 0.0000 Next maximum= 1.9399E+00 at reduced coord. 0.0000 0.0000 0.9815 Minimum= 5.6281E-03 at reduced coord. 0.5000 0.5000 0.0000 Next minimum= 5.6281E-03 at reduced coord. 0.5000 0.0000 0.5000 Integrated= 4.1000E+01 == END DATASET(S) ============================================================== ================================================================================ -outvars: echo values of variables after computation -------- acell 7.2605000000E+00 7.2605000000E+00 7.2605000000E+00 Bohr amu 5.09415000E+01 8.76200000E+01 1.59994000E+01 dmatpuopt 1 dmftbandf 23 dmftbandi 21 dmft_iter 10 dmft_mxsf 8.0000000000E-01 dmft_nwli 100000 dmft_nwlo 1600 dmft_rslf 1 ecut 2.00000000E+01 Hartree - fftalg 512 f4of2_sla 0.00000000E+00 0.00000000E+00 0.00000000E+00 getden 1 iatsph3 1 2 3 4 5 iscf -2 istwfk 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ixc -1012 jdtset 3 kpt 5.00000000E-01 5.00000000E-01 5.00000000E-01 4.94444444E-01 4.94444444E-01 4.94444444E-01 4.88888889E-01 4.88888889E-01 4.88888889E-01 4.83333333E-01 4.83333333E-01 4.83333333E-01 4.77777778E-01 4.77777778E-01 4.77777778E-01 4.72222222E-01 4.72222222E-01 4.72222222E-01 4.66666667E-01 4.66666667E-01 4.66666667E-01 4.61111111E-01 4.61111111E-01 4.61111111E-01 4.55555556E-01 4.55555556E-01 4.55555556E-01 4.50000000E-01 4.50000000E-01 4.50000000E-01 4.44444444E-01 4.44444444E-01 4.44444444E-01 4.38888889E-01 4.38888889E-01 4.38888889E-01 4.33333333E-01 4.33333333E-01 4.33333333E-01 4.27777778E-01 4.27777778E-01 4.27777778E-01 4.22222222E-01 4.22222222E-01 4.22222222E-01 4.16666667E-01 4.16666667E-01 4.16666667E-01 4.11111111E-01 4.11111111E-01 4.11111111E-01 4.05555556E-01 4.05555556E-01 4.05555556E-01 4.00000000E-01 4.00000000E-01 4.00000000E-01 3.94444444E-01 3.94444444E-01 3.94444444E-01 3.88888889E-01 3.88888889E-01 3.88888889E-01 3.83333333E-01 3.83333333E-01 3.83333333E-01 3.77777778E-01 3.77777778E-01 3.77777778E-01 3.72222222E-01 3.72222222E-01 3.72222222E-01 3.66666667E-01 3.66666667E-01 3.66666667E-01 3.61111111E-01 3.61111111E-01 3.61111111E-01 3.55555556E-01 3.55555556E-01 3.55555556E-01 3.50000000E-01 3.50000000E-01 3.50000000E-01 3.44444444E-01 3.44444444E-01 3.44444444E-01 3.38888889E-01 3.38888889E-01 3.38888889E-01 3.33333333E-01 3.33333333E-01 3.33333333E-01 3.27777778E-01 3.27777778E-01 3.27777778E-01 3.22222222E-01 3.22222222E-01 3.22222222E-01 3.16666667E-01 3.16666667E-01 3.16666667E-01 3.11111111E-01 3.11111111E-01 3.11111111E-01 3.05555556E-01 3.05555556E-01 3.05555556E-01 3.00000000E-01 3.00000000E-01 3.00000000E-01 2.94444444E-01 2.94444444E-01 2.94444444E-01 2.88888889E-01 2.88888889E-01 2.88888889E-01 2.83333333E-01 2.83333333E-01 2.83333333E-01 2.77777778E-01 2.77777778E-01 2.77777778E-01 2.72222222E-01 2.72222222E-01 2.72222222E-01 2.66666667E-01 2.66666667E-01 2.66666667E-01 2.61111111E-01 2.61111111E-01 2.61111111E-01 2.55555556E-01 2.55555556E-01 2.55555556E-01 2.50000000E-01 2.50000000E-01 2.50000000E-01 2.44444444E-01 2.44444444E-01 2.44444444E-01 2.38888889E-01 2.38888889E-01 2.38888889E-01 2.33333333E-01 2.33333333E-01 2.33333333E-01 2.27777778E-01 2.27777778E-01 2.27777778E-01 2.22222222E-01 2.22222222E-01 2.22222222E-01 2.16666667E-01 2.16666667E-01 2.16666667E-01 2.11111111E-01 2.11111111E-01 2.11111111E-01 2.05555556E-01 2.05555556E-01 2.05555556E-01 2.00000000E-01 2.00000000E-01 2.00000000E-01 1.94444444E-01 1.94444444E-01 1.94444444E-01 1.88888889E-01 1.88888889E-01 1.88888889E-01 1.83333333E-01 1.83333333E-01 1.83333333E-01 1.77777778E-01 1.77777778E-01 1.77777778E-01 1.72222222E-01 1.72222222E-01 1.72222222E-01 1.66666667E-01 1.66666667E-01 1.66666667E-01 1.61111111E-01 1.61111111E-01 1.61111111E-01 1.55555556E-01 1.55555556E-01 1.55555556E-01 1.50000000E-01 1.50000000E-01 1.50000000E-01 1.44444444E-01 1.44444444E-01 1.44444444E-01 1.38888889E-01 1.38888889E-01 1.38888889E-01 1.33333333E-01 1.33333333E-01 1.33333333E-01 1.27777778E-01 1.27777778E-01 1.27777778E-01 1.22222222E-01 1.22222222E-01 1.22222222E-01 1.16666667E-01 1.16666667E-01 1.16666667E-01 1.11111111E-01 1.11111111E-01 1.11111111E-01 1.05555556E-01 1.05555556E-01 1.05555556E-01 1.00000000E-01 1.00000000E-01 1.00000000E-01 9.44444444E-02 9.44444444E-02 9.44444444E-02 8.88888889E-02 8.88888889E-02 8.88888889E-02 8.33333333E-02 8.33333333E-02 8.33333333E-02 7.77777778E-02 7.77777778E-02 7.77777778E-02 7.22222222E-02 7.22222222E-02 7.22222222E-02 6.66666667E-02 6.66666667E-02 6.66666667E-02 6.11111111E-02 6.11111111E-02 6.11111111E-02 5.55555556E-02 5.55555556E-02 5.55555556E-02 5.00000000E-02 5.00000000E-02 5.00000000E-02 4.44444444E-02 4.44444444E-02 4.44444444E-02 3.88888889E-02 3.88888889E-02 3.88888889E-02 3.33333333E-02 3.33333333E-02 3.33333333E-02 2.77777778E-02 2.77777778E-02 2.77777778E-02 2.22222222E-02 2.22222222E-02 2.22222222E-02 1.66666667E-02 1.66666667E-02 1.66666667E-02 1.11111111E-02 1.11111111E-02 1.11111111E-02 5.55555556E-03 5.55555556E-03 5.55555556E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E-02 0.00000000E+00 0.00000000E+00 2.00000000E-02 0.00000000E+00 0.00000000E+00 3.00000000E-02 0.00000000E+00 0.00000000E+00 4.00000000E-02 0.00000000E+00 0.00000000E+00 5.00000000E-02 0.00000000E+00 0.00000000E+00 6.00000000E-02 0.00000000E+00 0.00000000E+00 7.00000000E-02 0.00000000E+00 0.00000000E+00 8.00000000E-02 0.00000000E+00 0.00000000E+00 9.00000000E-02 0.00000000E+00 0.00000000E+00 1.00000000E-01 0.00000000E+00 0.00000000E+00 1.10000000E-01 0.00000000E+00 0.00000000E+00 1.20000000E-01 0.00000000E+00 0.00000000E+00 1.30000000E-01 0.00000000E+00 0.00000000E+00 1.40000000E-01 0.00000000E+00 0.00000000E+00 1.50000000E-01 0.00000000E+00 0.00000000E+00 1.60000000E-01 0.00000000E+00 0.00000000E+00 1.70000000E-01 0.00000000E+00 0.00000000E+00 1.80000000E-01 0.00000000E+00 0.00000000E+00 1.90000000E-01 0.00000000E+00 0.00000000E+00 2.00000000E-01 0.00000000E+00 0.00000000E+00 2.10000000E-01 0.00000000E+00 0.00000000E+00 2.20000000E-01 0.00000000E+00 0.00000000E+00 2.30000000E-01 0.00000000E+00 0.00000000E+00 2.40000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 2.60000000E-01 0.00000000E+00 0.00000000E+00 2.70000000E-01 0.00000000E+00 0.00000000E+00 2.80000000E-01 0.00000000E+00 0.00000000E+00 2.90000000E-01 0.00000000E+00 0.00000000E+00 3.00000000E-01 0.00000000E+00 0.00000000E+00 3.10000000E-01 0.00000000E+00 0.00000000E+00 3.20000000E-01 0.00000000E+00 0.00000000E+00 3.30000000E-01 0.00000000E+00 0.00000000E+00 3.40000000E-01 0.00000000E+00 0.00000000E+00 3.50000000E-01 0.00000000E+00 0.00000000E+00 3.60000000E-01 0.00000000E+00 0.00000000E+00 3.70000000E-01 0.00000000E+00 0.00000000E+00 3.80000000E-01 0.00000000E+00 0.00000000E+00 3.90000000E-01 0.00000000E+00 0.00000000E+00 4.00000000E-01 0.00000000E+00 0.00000000E+00 4.10000000E-01 0.00000000E+00 0.00000000E+00 4.20000000E-01 0.00000000E+00 0.00000000E+00 4.30000000E-01 0.00000000E+00 0.00000000E+00 4.40000000E-01 0.00000000E+00 0.00000000E+00 4.50000000E-01 0.00000000E+00 0.00000000E+00 4.60000000E-01 0.00000000E+00 0.00000000E+00 4.70000000E-01 0.00000000E+00 0.00000000E+00 4.80000000E-01 0.00000000E+00 0.00000000E+00 4.90000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 1.00000000E-02 0.00000000E+00 5.00000000E-01 2.00000000E-02 0.00000000E+00 5.00000000E-01 3.00000000E-02 0.00000000E+00 5.00000000E-01 4.00000000E-02 0.00000000E+00 5.00000000E-01 5.00000000E-02 0.00000000E+00 5.00000000E-01 6.00000000E-02 0.00000000E+00 5.00000000E-01 7.00000000E-02 0.00000000E+00 5.00000000E-01 8.00000000E-02 0.00000000E+00 5.00000000E-01 9.00000000E-02 0.00000000E+00 5.00000000E-01 1.00000000E-01 0.00000000E+00 5.00000000E-01 1.10000000E-01 0.00000000E+00 5.00000000E-01 1.20000000E-01 0.00000000E+00 5.00000000E-01 1.30000000E-01 0.00000000E+00 5.00000000E-01 1.40000000E-01 0.00000000E+00 5.00000000E-01 1.50000000E-01 0.00000000E+00 5.00000000E-01 1.60000000E-01 0.00000000E+00 5.00000000E-01 1.70000000E-01 0.00000000E+00 5.00000000E-01 1.80000000E-01 0.00000000E+00 5.00000000E-01 1.90000000E-01 0.00000000E+00 5.00000000E-01 2.00000000E-01 0.00000000E+00 5.00000000E-01 2.10000000E-01 0.00000000E+00 5.00000000E-01 2.20000000E-01 0.00000000E+00 5.00000000E-01 2.30000000E-01 0.00000000E+00 5.00000000E-01 2.40000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 2.60000000E-01 0.00000000E+00 5.00000000E-01 2.70000000E-01 0.00000000E+00 5.00000000E-01 2.80000000E-01 0.00000000E+00 5.00000000E-01 2.90000000E-01 0.00000000E+00 5.00000000E-01 3.00000000E-01 0.00000000E+00 5.00000000E-01 3.10000000E-01 0.00000000E+00 5.00000000E-01 3.20000000E-01 0.00000000E+00 5.00000000E-01 3.30000000E-01 0.00000000E+00 5.00000000E-01 3.40000000E-01 0.00000000E+00 5.00000000E-01 3.50000000E-01 0.00000000E+00 5.00000000E-01 3.60000000E-01 0.00000000E+00 5.00000000E-01 3.70000000E-01 0.00000000E+00 5.00000000E-01 3.80000000E-01 0.00000000E+00 5.00000000E-01 3.90000000E-01 0.00000000E+00 5.00000000E-01 4.00000000E-01 0.00000000E+00 5.00000000E-01 4.10000000E-01 0.00000000E+00 5.00000000E-01 4.20000000E-01 0.00000000E+00 5.00000000E-01 4.30000000E-01 0.00000000E+00 5.00000000E-01 4.40000000E-01 0.00000000E+00 5.00000000E-01 4.50000000E-01 0.00000000E+00 5.00000000E-01 4.60000000E-01 0.00000000E+00 5.00000000E-01 4.70000000E-01 0.00000000E+00 5.00000000E-01 4.80000000E-01 0.00000000E+00 5.00000000E-01 4.90000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 4.92857143E-01 4.92857143E-01 0.00000000E+00 4.85714286E-01 4.85714286E-01 0.00000000E+00 4.78571429E-01 4.78571429E-01 0.00000000E+00 4.71428571E-01 4.71428571E-01 0.00000000E+00 4.64285714E-01 4.64285714E-01 0.00000000E+00 4.57142857E-01 4.57142857E-01 0.00000000E+00 4.50000000E-01 4.50000000E-01 0.00000000E+00 4.42857143E-01 4.42857143E-01 0.00000000E+00 4.35714286E-01 4.35714286E-01 0.00000000E+00 4.28571429E-01 4.28571429E-01 0.00000000E+00 4.21428571E-01 4.21428571E-01 0.00000000E+00 4.14285714E-01 4.14285714E-01 0.00000000E+00 4.07142857E-01 4.07142857E-01 0.00000000E+00 4.00000000E-01 4.00000000E-01 0.00000000E+00 3.92857143E-01 3.92857143E-01 0.00000000E+00 3.85714286E-01 3.85714286E-01 0.00000000E+00 3.78571429E-01 3.78571429E-01 0.00000000E+00 3.71428571E-01 3.71428571E-01 0.00000000E+00 3.64285714E-01 3.64285714E-01 0.00000000E+00 3.57142857E-01 3.57142857E-01 0.00000000E+00 3.50000000E-01 3.50000000E-01 0.00000000E+00 3.42857143E-01 3.42857143E-01 0.00000000E+00 3.35714286E-01 3.35714286E-01 0.00000000E+00 3.28571429E-01 3.28571429E-01 0.00000000E+00 3.21428571E-01 3.21428571E-01 0.00000000E+00 3.14285714E-01 3.14285714E-01 0.00000000E+00 3.07142857E-01 3.07142857E-01 0.00000000E+00 3.00000000E-01 3.00000000E-01 0.00000000E+00 2.92857143E-01 2.92857143E-01 0.00000000E+00 2.85714286E-01 2.85714286E-01 0.00000000E+00 2.78571429E-01 2.78571429E-01 0.00000000E+00 2.71428571E-01 2.71428571E-01 0.00000000E+00 2.64285714E-01 2.64285714E-01 0.00000000E+00 2.57142857E-01 2.57142857E-01 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 2.42857143E-01 2.42857143E-01 0.00000000E+00 2.35714286E-01 2.35714286E-01 0.00000000E+00 2.28571429E-01 2.28571429E-01 0.00000000E+00 2.21428571E-01 2.21428571E-01 0.00000000E+00 2.14285714E-01 2.14285714E-01 0.00000000E+00 2.07142857E-01 2.07142857E-01 0.00000000E+00 2.00000000E-01 2.00000000E-01 0.00000000E+00 1.92857143E-01 1.92857143E-01 0.00000000E+00 1.85714286E-01 1.85714286E-01 0.00000000E+00 1.78571429E-01 1.78571429E-01 0.00000000E+00 1.71428571E-01 1.71428571E-01 0.00000000E+00 1.64285714E-01 1.64285714E-01 0.00000000E+00 1.57142857E-01 1.57142857E-01 0.00000000E+00 1.50000000E-01 1.50000000E-01 0.00000000E+00 1.42857143E-01 1.42857143E-01 0.00000000E+00 1.35714286E-01 1.35714286E-01 0.00000000E+00 1.28571429E-01 1.28571429E-01 0.00000000E+00 1.21428571E-01 1.21428571E-01 0.00000000E+00 1.14285714E-01 1.14285714E-01 0.00000000E+00 1.07142857E-01 1.07142857E-01 0.00000000E+00 1.00000000E-01 1.00000000E-01 0.00000000E+00 9.28571429E-02 9.28571429E-02 0.00000000E+00 8.57142857E-02 8.57142857E-02 0.00000000E+00 7.85714286E-02 7.85714286E-02 0.00000000E+00 7.14285714E-02 7.14285714E-02 0.00000000E+00 6.42857143E-02 6.42857143E-02 0.00000000E+00 5.71428571E-02 5.71428571E-02 0.00000000E+00 5.00000000E-02 5.00000000E-02 0.00000000E+00 4.28571429E-02 4.28571429E-02 0.00000000E+00 3.57142857E-02 3.57142857E-02 0.00000000E+00 2.85714286E-02 2.85714286E-02 0.00000000E+00 2.14285714E-02 2.14285714E-02 0.00000000E+00 1.42857143E-02 1.42857143E-02 0.00000000E+00 7.14285714E-03 7.14285714E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kptopt -4 kssform 3 lpawu 2 -1 -1 P mkmem 8 natom 5 natsph 5 nband 30 nbandkss 30 nbdbuf 2 ndtset 1 ngfft 30 30 30 ngfftdg 54 54 54 nkpt 261 nsym 48 ntypat 3 occopt 3 optforces 0 pawecutdg 6.00000000E+01 Hartree pawfatbnd 1 pawprtvol 3 plowan_bandi 21 plowan_bandf 23 plowan_compute 1 plowan_natom 1 plowan_nt 1 plowan_realspace 1 plowan_it3 0 0 0 plowan_iatom3 1 plowan_nbl3 1 plowan_lcalc3 2 plowan_projcalc3 -2 prtvol 4 shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01 spgroup 221 symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1 0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1 1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 -1 -1 0 0 0 1 0 0 0 1 1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1 1 0 0 0 1 0 1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 -1 0 1 0 1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 0 1 0 0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1 1 0 0 0 1 0 0 0 1 -1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0 0 0 1 1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1 0 1 0 -1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1 0 1 0 1 0 0 tolwfr 1.00000000E-12 tsmear 3.80017850E-03 Hartree typat 1 2 3 3 3 usepawu 10 useylm 1 xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.9210455615E+00 1.9210455615E+00 1.9210455615E+00 1.9210455615E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.9210455615E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.9210455615E+00 xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 3.6302500000E+00 3.6302500000E+00 3.6302500000E+00 3.6302500000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 3.6302500000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 3.6302500000E+00 xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 5.0000000000E-01 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 5.0000000000E-01 znucl 23.00000 38.00000 8.00000 ================================================================================ - 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] Gamma and beta cerium: DFT+U calculations of ground-state parameters. - B. Amadon, F. Jollet and M. Torrent, Phys. Rev. B 77, 155104 (2008). - Comment: DFT+U calculations, usepawu/=0. Strong suggestion to cite this paper. - DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#amadon2008a - - [2] Implementation of the Projector Augmented-Wave Method in the ABINIT code. - M. Torrent, F. Jollet, F. Bottin, G. Zerah, and X. Gonze Comput. Mat. Science 42, 337, (2008). - Comment: PAW calculations. Strong suggestion to cite this paper. - DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#torrent2008 - - [3] Libxc: A library of exchange and correlation functionals for density functional theory. - M.A.L. Marques, M.J.T. Oliveira, T. Burnus, Computer Physics Communications 183, 2227 (2012). - Comment: to be cited when LibXC is used (negative value of ixc) - Strong suggestion to cite this paper. - DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#marques2012 - - [4] The Abinit project: Impact, environment and recent developments. - Computer Phys. Comm. 248, 107042 (2020). - X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken, - J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval, - G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier, - J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras, - D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet, - W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins, - H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon, - S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent, - M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig - Comment: the fifth generic paper describing the ABINIT project. - Note that a version of this paper, that is not formatted for Computer Phys. Comm. - is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf . - The licence allows the authors to put it on the Web. - DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020 - - [5] ABINIT: Overview, and focus on selected capabilities - J. Chem. Phys. 152, 124102 (2020). - A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet, - J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval, - G.Brunin, D.Caliste, M.Cote, - J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras, - D.R.Hamann, G.Hautier, F.Jollet, G. Jomard, - A.Martin, - H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes, - S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent, - M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze. - Comment: a global overview of ABINIT, with focus on selected capabilities . - Note that a version of this paper, that is not formatted for J. Chem. Phys - is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf . - The licence allows the authors to put it on the Web. - DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020 - - [6] Recent developments in the ABINIT software package. - Computer Phys. Comm. 205, 106 (2016). - X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt, - C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval - D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro, - B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi, - Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux, - A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins, - M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese, - A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent, - M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor, - B.Xu, A.Zhou, J.W.Zwanziger. - Comment: the fourth generic paper describing the ABINIT project. - Note that a version of this paper, that is not formatted for Computer Phys. Comm. - is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf . - The licence allows the authors to put it on the Web. - DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016 - - Proc. 0 individual time (sec): cpu= 10.7 wall= 11.1 ================================================================================ Calculation completed. .Delivered 1 WARNINGs and 0 COMMENTs to log file. +Overall time at end (sec) : cpu= 396.0 wall= 397.6