ABINIT 9.4.0 -instrng: 125 lines of input have been read from file tdmft_5.abi --- !COMMENT src_file: m_dtfil.F90 src_line: 1476 message: | Output file: tdmft_5.abo already exists. ... --- !COMMENT src_file: m_dtfil.F90 src_line: 1500 message: | Renaming old: tdmft_5.abo to: tdmft_5.abo0007 ... .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 ) ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ === Build Information === Version : 9.4.0 Build target : x86_64_linux_intel19.1 Build date : 20210302 === Compiler Suite === C compiler : intel19.1 C++ compiler : gnu19.1 Fortran compiler : intel19.1 CFLAGS : -g -O3 CXXFLAGS : -g -O3 -mtune=native -march=native FCFLAGS : -g -extend-source -nofpscomp -I/home/acamm/software/abinit-9.4. ... FC_LDFLAGS : -static-intel -static-libgcc === Optimizations === Debug level : basic Optimization level : aggressive Architecture : intel_xeon === Multicore === Parallel build : yes Parallel I/O : yes openMP support : GPU support : === Connectors / Fallbacks === LINALG flavor : mkl FFT flavor : dfti HDF5 : yes NetCDF : yes NetCDF Fortran : yes LibXC : yes Wannier90 : no === Experimental features === Exports : GW double-precision : ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Default optimizations: -O3 -xHOST Optimizations for 43_ptgroups: -O0 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ CPP options activated during the build: CC_INTEL CXX_GNU FC_INTEL HAVE_DFTI HAVE_FC_ALLOCATABLE_DT... HAVE_FC_ASYNC HAVE_FC_COMMAND_ARGUMENT HAVE_FC_COMMAND_LINE HAVE_FC_CONTIGUOUS HAVE_FC_CPUTIME HAVE_FC_EXIT HAVE_FC_FLUSH HAVE_FC_GAMMA HAVE_FC_IEEE_ARITHMETIC HAVE_FC_IEEE_EXCEPTIONS HAVE_FC_IOMSG HAVE_FC_ISO_C_BINDING HAVE_FC_ISO_FORTRAN_2008 HAVE_FC_LONG_LINES HAVE_FC_MOVE_ALLOC HAVE_FC_ON_THE_FLY_SHAPE HAVE_FC_PRIVATE HAVE_FC_PROTECTED HAVE_FC_SHIFTLR HAVE_FC_STREAM_IO HAVE_HDF5 HAVE_HDF5_MPI HAVE_LIBPAW_ABINIT HAVE_LIBPSML HAVE_LIBTETRA_ABINIT HAVE_LIBXC HAVE_LINALG_AXPBY HAVE_LINALG_GEMM3M HAVE_LINALG_GEMMT HAVE_LINALG_MKL_IMATCOPY HAVE_LINALG_MKL_OMATADD HAVE_LINALG_MKL_OMATCOPY HAVE_LINALG_MKL_THREADS HAVE_LINALG_SCALAPACK HAVE_MPI HAVE_MPI2 HAVE_MPI2_INPLACE HAVE_MPI_IALLGATHER HAVE_MPI_IALLREDUCE HAVE_MPI_IALLTOALL HAVE_MPI_IALLTOALLV HAVE_MPI_IBCAST HAVE_MPI_IGATHERV HAVE_MPI_INTEGER16 HAVE_MPI_IO HAVE_MPI_TYPE_CREATE_S... HAVE_NETCDF HAVE_NETCDF_FORTRAN HAVE_NETCDF_FORTRAN_MPI HAVE_NETCDF_MPI HAVE_OS_LINUX HAVE_TIMER_ABINIT HAVE_XMLF90 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - input file -> tdmft_5.abi - output file -> tdmft_5.abo - root for input files -> tdmft_5i - root for output files -> tdmft_5o Netcdf library supports MPI-IO -instrng: 125 lines of input have been read from file tdmft_5.abi For atom type 1, psp file is ../../../Psps_for_tests/Pseudodojo_paw_pw_standard/V.xml For atom type 2, psp file is ../../../Psps_for_tests/Pseudodojo_paw_pw_standard/Sr.xml For atom type 3, psp file is ../../../Psps_for_tests/Pseudodojo_paw_pw_standard/O.xml - 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 inpspheads: deduce mpsang = 3, n1xccc = 1. ======================================================= invars1m : enter jdtset= 3 symlatt: the Bravais lattice is cP (primitive cubic) xred is defined in input file ingeo: takes atomic coordinates from input array xred --- !COMMENT src_file: m_ingeo.F90 src_line: 900 message: | The tolerance on symmetries = 1.000E-05 is bigger than 1.0e-8. In order to avoid spurious effects, the atomic coordinates have been symmetrized before storing them in the dataset internal variable. So, do not be surprised by the fact that your input variables (xcart, xred, ...) do not correspond exactly to the ones echoed by ABINIT, the latter being used to do the calculations. This is not a problem per se. Still, in order to avoid this symmetrization (e.g. for specific debugging/development), decrease tolsym to 1.0e-8 or lower, or (much preferred) use input primitive vectors that are accurate to better than 1.0e-8. This message will only be printed once, even if there are other datasets where tolsym is bigger than 1.0e-8. ... symlatt: the Bravais lattice is cP (primitive cubic) symlatt: the Bravais lattice is cP (primitive cubic) symspgr: spgroup= 221 Pm -3 m (=Oh^1) symspgr: optical characteristics = isotropic chkneu: initialized the occupation numbers for occopt= 3, spin-unpolarized or antiferromagnetic case: 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 --- !WARNING src_file: m_mpinfo.F90 src_line: 2281 message: | nkpt*nsppol (261) is not a multiple of nproc_kpt (36) The k-point parallelisation is inefficient. (Ignore this warning if this is not a GS run) ... mpi_setup: With nkpt_me=8 and mkmem = 261, ground state wf handled in core. Resetting mkmem to nkpt_me to save memory space. mpi_setup: With nkpt_me=8 and mkqmem = 261, ground state wf handled in core. Resetting mkqmem to nkpt_me to save memory space. mpi_setup: With nkpt_me=8 and mk1mem = 261, ground state wf handled in core. Resetting mk1mem to nkpt_me to save memory space. getng is called for the coarse grid: For input ecut= 2.000000E+01 best grid ngfft= 30 30 30 max ecut= 2.106295E+01 ==== FFT mesh ==== FFT mesh divisions ........................ 30 30 30 Augmented FFT divisions ................... 31 31 30 FFT algorithm ............................. 512 FFT cache size ............................ 16 getmpw: optimal value of mpw= 1659 getng is called for the fine grid: Using supplied coarse mesh as initial guess. For input ecut= 6.000000E+01 best grid ngfft= 54 54 54 max ecut= 6.824396E+01 ==== FFT mesh ==== FFT mesh divisions ........................ 54 54 54 Augmented FFT divisions ................... 55 55 54 FFT algorithm ............................. 512 FFT cache size ............................ 16 DATASET 3 : space group Pm -3 m (#221); Bravais cP (primitive cubic) getdim_nloc : deduce lmnmax = 18, lnmax = 6, lmnmaxso= 18, lnmaxso= 6. memory: analysis of memory needs ================================================================================ 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. ================================================================================ Biggest array : pawfgrtab%gylm(gr), with 11.2126 MBytes. memana : allocated an array of 11.213 Mbytes, for testing purposes. memana: allocated 41.619Mbytes, for testing purposes. The job will continue. -------------------------------------------------------------------------------- ------------- 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 -------- These variables are accessible in NetCDF format (tdmft_5o_OUT.nc) 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. Checking if input is consistent with KSS generation DATA TYPE INFORMATION: REAL: Data type name: REAL(DP) Kind value: 8 Precision: 15 Smallest nonnegligible quantity relative to 1: 0.22204460E-015 Smallest positive number: 0.22250739E-307 Largest representable number: 0.17976931E+309 INTEGER: Data type name: INTEGER(default) Kind value: 4 Bit size: 32 Largest representable number: 2147483647 LOGICAL: Data type name: LOGICAL Kind value: 4 CHARACTER: Data type name: CHARACTER Kind value: 1 ==== OpenMP parallelism is OFF ==== ==== Using MPI-2 specifications ==== MPI-IO support is ON xmpi_tag_ub ................ 524287 xmpi_bsize_ch .............. 1 xmpi_bsize_int ............. 4 xmpi_bsize_sp .............. 4 xmpi_bsize_dp .............. 8 xmpi_bsize_spc ............. 8 xmpi_bsize_dpc ............. 16 xmpio_bsize_frm ............ 4 xmpi_address_kind .......... 8 xmpi_offset_kind ........... 8 MPI_WTICK .................. 3.846153846153846E-010 ================================================================================ == DATASET 3 ================================================================== - mpi_nproc: 36, omp_nthreads: -1 (-1 if OMP is not activated) --- !COMMENT src_file: m_xgScalapack.F90 src_line: 236 message: | xgScalapack in auto mode ... mkfilename : getden/=0, take file _DEN from output of DATASET 1. getdim_nloc : deduce lmnmax = 18, lnmax = 6, lmnmaxso= 18, lnmaxso= 6. Slater exchange P. A. M. Dirac, Math. Proc. Cambridge Philos. Soc. 26, 376 (1930) F. Bloch, Z. Phys. 57, 545 (1929) Perdew & Wang J. P. Perdew and Y. Wang, Phys. Rev. B 45, 13244 (1992) 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 - 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 beta integral value: -0.238787E+02 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 beta integral value: -0.350170E+02 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 beta integral value: -0.477232E+01 pspatm: atomic psp has been read and splines computed 2.42644211E+03 ecore*ucvol(ha*bohr**3) ==== Info on pseudopotentials ==== PAW calculation Number of pseudopotentials .. 3 Number of types of atoms .. 3 Scalar calculation (no spin-orbit term) Nonlocal part applied using real spherical harmonics Max number of non-local projectors over l and type 2 Highest angular momentum +1 ....... 3 Max number of (l,n) components .. 6 Max number of (l,m,n) components .. 18 Pseudo-Core Charge Info: Number of radial points for pseudo-core charge .. 1 XC core-correction treatment (optnlxccc) ........ 1 Radius for pseudo-core charge for each type ..... - Atom type 1 has pseudo-core radius .. ******* - Atom type 2 has pseudo-core radius .. 80.0000 - Atom type 3 has pseudo-core radius .. 80.0000 Info on the Q-grid used for form factors in spline form: Number of q-points for radial functions ffspl .. 3001 Number of q-points for vlspl ................... 3001 vloc is computed in Reciprocal Space XC functional for type 1 is -1012 XC functional for type 2 is -1012 XC functional for type 3 is -1012 Pseudo number 1 read from ../../../Psps_for_tests/Pseudodojo_paw_pw_standard/V.xml Format or code 17 Generation date 27061961 Content of first line: V Pseudo number 2 read from ../../../Psps_for_tests/Pseudodojo_paw_pw_standard/Sr.xml Format or code 17 Generation date 27061961 Content of first line: Sr Pseudo number 3 read from ../../../Psps_for_tests/Pseudodojo_paw_pw_standard/O.xml Format or code 17 Generation date 27061961 Content of first line: O symatm: atom number 1 is reached starting at atom 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 symatm: atom number 2 is reached starting at atom 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 symatm: atom number 3 is reached starting at atom 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 symatm: atom number 4 is reached starting at atom 4 4 4 4 4 4 4 4 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 symatm: atom number 5 is reached starting at atom 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 3 3 3 3 3 3 3 3 wfconv: 30 bands initialized randomly with npw= 1640, for ikpt= 1 wfconv: 30 bands initialized randomly with npw= 1640, for ikpt= 2 wfconv: 30 bands initialized randomly with npw= 1640, for ikpt= 3 wfconv: 30 bands initialized randomly with npw= 1640, for ikpt= 4 wfconv: 30 bands initialized randomly with npw= 1640, for ikpt= 5 wfconv: 30 bands initialized randomly with npw= 1637, for ikpt= 6 wfconv: 30 bands initialized randomly with npw= 1631, for ikpt= 7 wfconv: 30 bands initialized randomly with npw= 1625, for ikpt= 8 PAW TEST: ==== setsym_ylm: rotation matrices in the basis ============ ==== of real spherical harmonics ============ > Number of symmetries (nsym)= 48 >For symmetry 1 ( 1 0 0 0 1 0 0 0 1) Rotation matrice for l=1: 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 Rotation matrice for l=2: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 >For symmetry 2 (-1 0 0 0-1 0 0 0-1) Rotation matrice for l=1: -1.000 0.000 0.000 0.000 -1.000 0.000 0.000 0.000 -1.000 Rotation matrice for l=2: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 >For symmetry 3 (-1 0 0 0 1 0 0 0-1) Rotation matrice for l=1: 1.000 0.000 0.000 0.000 -1.000 0.000 0.000 0.000 -1.000 Rotation matrice for l=2: -1.000 0.000 0.000 0.000 0.000 0.000 -1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 >For symmetry 4 ( 1 0 0 0-1 0 0 0 1) Rotation matrice for l=1: -1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 Rotation matrice for l=2: -1.000 0.000 0.000 0.000 0.000 0.000 -1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 >For symmetry 5 (-1 0 0 0-1 0 0 0 1) Rotation matrice for l=1: -1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 -1.000 Rotation matrice for l=2: 1.000 0.000 0.000 0.000 0.000 0.000 -1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 -1.000 0.000 0.000 0.000 0.000 0.000 1.000 >For symmetry 6 ( 1 0 0 0 1 0 0 0-1) Rotation matrice for l=1: 1.000 0.000 0.000 0.000 -1.000 0.000 0.000 0.000 1.000 Rotation matrice for l=2: 1.000 0.000 0.000 0.000 0.000 0.000 -1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 -1.000 0.000 0.000 0.000 0.000 0.000 1.000 >For symmetry 7 ( 1 0 0 0-1 0 0 0-1) Rotation matrice for l=1: -1.000 0.000 0.000 0.000 -1.000 0.000 0.000 0.000 1.000 Rotation matrice for l=2: -1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 -1.000 0.000 0.000 0.000 0.000 0.000 1.000 >For symmetry 8 (-1 0 0 0 1 0 0 0 1) Rotation matrice for l=1: 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 -1.000 Rotation matrice for l=2: -1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 -1.000 0.000 0.000 0.000 0.000 0.000 1.000 >For symmetry 9 ( 0 1 0 1 0 0 0 0 1) Rotation matrice for l=1: 0.000 0.000 1.000 0.000 1.000 0.000 1.000 0.000 0.000 Rotation matrice for l=2: 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -1.000 >For symmetry 10 ( 0-1 0-1 0 0 0 0-1) Rotation matrice for l=1: 0.000 0.000 -1.000 0.000 -1.000 0.000 -1.000 0.000 0.000 Rotation matrice for l=2: 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -1.000 >For symmetry 11 ( 0-1 0 1 0 0 0 0-1) Rotation matrice for l=1: 0.000 0.000 1.000 0.000 -1.000 0.000 -1.000 0.000 0.000 Rotation matrice for l=2: -1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -1.000 >For symmetry 12 ( 0 1 0-1 0 0 0 0 1) Rotation matrice for l=1: 0.000 0.000 -1.000 0.000 1.000 0.000 1.000 0.000 0.000 Rotation matrice for l=2: -1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -1.000 >For symmetry 13 ( 0-1 0-1 0 0 0 0 1) Rotation matrice for l=1: 0.000 0.000 -1.000 0.000 1.000 0.000 -1.000 0.000 0.000 Rotation matrice for l=2: 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 -1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -1.000 >For symmetry 14 ( 0 1 0 1 0 0 0 0-1) Rotation matrice for l=1: 0.000 0.000 1.000 0.000 -1.000 0.000 1.000 0.000 0.000 Rotation matrice for l=2: 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 -1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -1.000 >For symmetry 15 ( 0 1 0-1 0 0 0 0-1) Rotation matrice for l=1: 0.000 0.000 -1.000 0.000 -1.000 0.000 1.000 0.000 0.000 Rotation matrice for l=2: -1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 -1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -1.000 >For symmetry 16 ( 0-1 0 1 0 0 0 0 1) Rotation matrice for l=1: 0.000 0.000 1.000 0.000 1.000 0.000 -1.000 0.000 0.000 Rotation matrice for l=2: -1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 -1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -1.000 >For symmetry 17 ( 0 0 1 1 0 0 0 1 0) Rotation matrice for l=1: 0.000 0.000 1.000 1.000 0.000 0.000 -0.000 1.000 0.000 Rotation matrice for l=2: -0.000 0.000 0.000 1.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.500 0.000 -0.866 0.000 1.000 0.000 0.000 0.000 0.000 -0.000 0.866 0.000 -0.500 >For symmetry 18 ( 0 0-1-1 0 0 0-1 0) Rotation matrice for l=1: 0.000 0.000 -1.000 -1.000 -0.000 0.000 0.000 -1.000 0.000 Rotation matrice for l=2: -0.000 0.000 0.000 1.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.500 0.000 -0.866 0.000 1.000 0.000 0.000 0.000 0.000 -0.000 0.866 0.000 -0.500 >For symmetry 19 ( 0 0-1 1 0 0 0-1 0) Rotation matrice for l=1: 0.000 0.000 1.000 -1.000 0.000 0.000 -0.000 -1.000 0.000 Rotation matrice for l=2: -0.000 0.000 0.000 -1.000 0.000 -1.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.500 0.000 -0.866 0.000 1.000 -0.000 0.000 -0.000 0.000 0.000 0.866 0.000 -0.500 >For symmetry 20 ( 0 0 1-1 0 0 0 1 0) Rotation matrice for l=1: 0.000 0.000 -1.000 1.000 -0.000 0.000 0.000 1.000 0.000 Rotation matrice for l=2: -0.000 0.000 0.000 -1.000 0.000 -1.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.500 0.000 -0.866 0.000 1.000 -0.000 0.000 -0.000 0.000 0.000 0.866 0.000 -0.500 >For symmetry 21 ( 0 0-1-1 0 0 0 1 0) Rotation matrice for l=1: 0.000 0.000 -1.000 1.000 0.000 0.000 0.000 -1.000 0.000 Rotation matrice for l=2: -0.000 0.000 0.000 1.000 0.000 -1.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.500 0.000 -0.866 0.000 -1.000 -0.000 0.000 -0.000 0.000 -0.000 0.866 0.000 -0.500 >For symmetry 22 ( 0 0 1 1 0 0 0-1 0) Rotation matrice for l=1: 0.000 0.000 1.000 -1.000 -0.000 0.000 -0.000 1.000 0.000 Rotation matrice for l=2: -0.000 0.000 0.000 1.000 0.000 -1.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.500 0.000 -0.866 0.000 -1.000 -0.000 0.000 -0.000 0.000 -0.000 0.866 0.000 -0.500 >For symmetry 23 ( 0 0 1-1 0 0 0-1 0) Rotation matrice for l=1: 0.000 0.000 -1.000 -1.000 0.000 0.000 0.000 1.000 0.000 Rotation matrice for l=2: -0.000 0.000 0.000 -1.000 0.000 1.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.500 0.000 -0.866 0.000 -1.000 0.000 0.000 0.000 0.000 0.000 0.866 0.000 -0.500 >For symmetry 24 ( 0 0-1 1 0 0 0 1 0) Rotation matrice for l=1: 0.000 0.000 1.000 1.000 -0.000 0.000 -0.000 -1.000 0.000 Rotation matrice for l=2: -0.000 0.000 0.000 -1.000 0.000 1.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.500 0.000 -0.866 0.000 -1.000 0.000 0.000 0.000 0.000 0.000 0.866 0.000 -0.500 >For symmetry 25 ( 1 0 0 0 0 1 0 1 0) Rotation matrice for l=1: 0.000 1.000 0.000 1.000 -0.000 0.000 0.000 0.000 1.000 Rotation matrice for l=2: 0.000 0.000 0.000 1.000 0.000 0.000 1.000 -0.000 0.000 -0.000 0.000 -0.000 -0.500 0.000 -0.866 1.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.866 0.000 0.500 >For symmetry 26 (-1 0 0 0 0-1 0-1 0) Rotation matrice for l=1: -0.000 -1.000 0.000 -1.000 0.000 0.000 0.000 0.000 -1.000 Rotation matrice for l=2: 0.000 0.000 0.000 1.000 0.000 0.000 1.000 -0.000 0.000 -0.000 0.000 -0.000 -0.500 0.000 -0.866 1.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.866 0.000 0.500 >For symmetry 27 (-1 0 0 0 0 1 0-1 0) Rotation matrice for l=1: -0.000 1.000 0.000 -1.000 -0.000 0.000 0.000 0.000 -1.000 Rotation matrice for l=2: 0.000 0.000 0.000 -1.000 0.000 0.000 -1.000 -0.000 0.000 -0.000 0.000 0.000 -0.500 0.000 -0.866 1.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.866 0.000 0.500 >For symmetry 28 ( 1 0 0 0 0-1 0 1 0) Rotation matrice for l=1: 0.000 -1.000 0.000 1.000 0.000 0.000 0.000 0.000 1.000 Rotation matrice for l=2: 0.000 0.000 0.000 -1.000 0.000 0.000 -1.000 -0.000 0.000 -0.000 0.000 0.000 -0.500 0.000 -0.866 1.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.866 0.000 0.500 >For symmetry 29 (-1 0 0 0 0-1 0 1 0) Rotation matrice for l=1: -0.000 -1.000 0.000 1.000 -0.000 0.000 0.000 0.000 -1.000 Rotation matrice for l=2: 0.000 0.000 0.000 1.000 0.000 0.000 -1.000 0.000 0.000 0.000 0.000 -0.000 -0.500 0.000 -0.866 -1.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.866 0.000 0.500 >For symmetry 30 ( 1 0 0 0 0 1 0-1 0) Rotation matrice for l=1: 0.000 1.000 0.000 -1.000 0.000 0.000 0.000 0.000 1.000 Rotation matrice for l=2: 0.000 0.000 0.000 1.000 0.000 0.000 -1.000 0.000 0.000 0.000 0.000 -0.000 -0.500 0.000 -0.866 -1.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.866 0.000 0.500 >For symmetry 31 ( 1 0 0 0 0-1 0-1 0) Rotation matrice for l=1: 0.000 -1.000 0.000 -1.000 -0.000 0.000 0.000 0.000 1.000 Rotation matrice for l=2: 0.000 0.000 0.000 -1.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 -0.500 0.000 -0.866 -1.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.866 0.000 0.500 >For symmetry 32 (-1 0 0 0 0 1 0 1 0) Rotation matrice for l=1: -0.000 1.000 0.000 1.000 0.000 0.000 0.000 0.000 -1.000 Rotation matrice for l=2: 0.000 0.000 0.000 -1.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 -0.500 0.000 -0.866 -1.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.866 0.000 0.500 >For symmetry 33 ( 0 1 0 0 0 1 1 0 0) Rotation matrice for l=1: 0.000 1.000 -0.000 0.000 0.000 1.000 1.000 0.000 0.000 Rotation matrice for l=2: -0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 -0.000 0.000 0.000 -0.500 0.000 0.866 1.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.866 0.000 -0.500 >For symmetry 34 ( 0-1 0 0 0-1-1 0 0) Rotation matrice for l=1: 0.000 -1.000 0.000 0.000 -0.000 -1.000 -1.000 0.000 0.000 Rotation matrice for l=2: -0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 -0.000 0.000 0.000 -0.500 0.000 0.866 1.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.866 0.000 -0.500 >For symmetry 35 ( 0-1 0 0 0 1-1 0 0) Rotation matrice for l=1: 0.000 1.000 0.000 0.000 0.000 -1.000 -1.000 0.000 0.000 Rotation matrice for l=2: -0.000 -1.000 0.000 0.000 0.000 0.000 0.000 0.000 -1.000 -0.000 0.000 0.000 -0.500 -0.000 0.866 1.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.866 -0.000 -0.500 >For symmetry 36 ( 0 1 0 0 0-1 1 0 0) Rotation matrice for l=1: 0.000 -1.000 -0.000 0.000 -0.000 1.000 1.000 0.000 0.000 Rotation matrice for l=2: -0.000 -1.000 0.000 0.000 0.000 0.000 0.000 0.000 -1.000 -0.000 0.000 0.000 -0.500 -0.000 0.866 1.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.866 -0.000 -0.500 >For symmetry 37 ( 0-1 0 0 0-1 1 0 0) Rotation matrice for l=1: 0.000 -1.000 0.000 0.000 0.000 1.000 -1.000 0.000 0.000 Rotation matrice for l=2: -0.000 1.000 0.000 0.000 0.000 0.000 0.000 -0.000 -1.000 0.000 0.000 0.000 -0.500 0.000 0.866 -1.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.866 0.000 -0.500 >For symmetry 38 ( 0 1 0 0 0 1-1 0 0) Rotation matrice for l=1: 0.000 1.000 -0.000 0.000 -0.000 -1.000 1.000 0.000 0.000 Rotation matrice for l=2: -0.000 1.000 0.000 0.000 0.000 0.000 0.000 -0.000 -1.000 0.000 0.000 0.000 -0.500 0.000 0.866 -1.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.866 0.000 -0.500 >For symmetry 39 ( 0 1 0 0 0-1-1 0 0) Rotation matrice for l=1: 0.000 -1.000 -0.000 0.000 0.000 -1.000 1.000 0.000 0.000 Rotation matrice for l=2: -0.000 -1.000 0.000 0.000 0.000 0.000 0.000 -0.000 1.000 0.000 0.000 0.000 -0.500 -0.000 0.866 -1.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.866 -0.000 -0.500 >For symmetry 40 ( 0-1 0 0 0 1 1 0 0) Rotation matrice for l=1: 0.000 1.000 0.000 0.000 -0.000 1.000 -1.000 0.000 0.000 Rotation matrice for l=2: -0.000 -1.000 0.000 0.000 0.000 0.000 0.000 -0.000 1.000 0.000 0.000 0.000 -0.500 -0.000 0.866 -1.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.866 -0.000 -0.500 >For symmetry 41 ( 0 0 1 0 1 0 1 0 0) Rotation matrice for l=1: 1.000 0.000 0.000 0.000 -0.000 1.000 0.000 1.000 0.000 Rotation matrice for l=2: 0.000 1.000 0.000 0.000 0.000 1.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.500 -0.000 0.866 0.000 0.000 -0.000 1.000 0.000 0.000 0.000 0.866 0.000 0.500 >For symmetry 42 ( 0 0-1 0-1 0-1 0 0) Rotation matrice for l=1: -1.000 0.000 0.000 0.000 0.000 -1.000 0.000 -1.000 -0.000 Rotation matrice for l=2: 0.000 1.000 0.000 0.000 0.000 1.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.500 -0.000 0.866 0.000 0.000 -0.000 1.000 0.000 0.000 0.000 0.866 0.000 0.500 >For symmetry 43 ( 0 0-1 0 1 0-1 0 0) Rotation matrice for l=1: 1.000 0.000 0.000 0.000 -0.000 -1.000 0.000 -1.000 0.000 Rotation matrice for l=2: 0.000 -1.000 0.000 0.000 0.000 -1.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.500 0.000 0.866 0.000 0.000 0.000 1.000 -0.000 0.000 0.000 0.866 -0.000 0.500 >For symmetry 44 ( 0 0 1 0-1 0 1 0 0) Rotation matrice for l=1: -1.000 0.000 0.000 0.000 0.000 1.000 0.000 1.000 -0.000 Rotation matrice for l=2: 0.000 -1.000 0.000 0.000 0.000 -1.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.500 0.000 0.866 0.000 0.000 0.000 1.000 -0.000 0.000 0.000 0.866 -0.000 0.500 >For symmetry 45 ( 0 0-1 0-1 0 1 0 0) Rotation matrice for l=1: -1.000 0.000 0.000 0.000 -0.000 1.000 0.000 -1.000 -0.000 Rotation matrice for l=2: 0.000 1.000 0.000 0.000 0.000 -1.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.500 -0.000 0.866 0.000 0.000 0.000 -1.000 -0.000 0.000 0.000 0.866 0.000 0.500 >For symmetry 46 ( 0 0 1 0 1 0-1 0 0) Rotation matrice for l=1: 1.000 0.000 0.000 0.000 0.000 -1.000 0.000 1.000 0.000 Rotation matrice for l=2: 0.000 1.000 0.000 0.000 0.000 -1.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.500 -0.000 0.866 0.000 0.000 0.000 -1.000 -0.000 0.000 0.000 0.866 0.000 0.500 >For symmetry 47 ( 0 0 1 0-1 0-1 0 0) Rotation matrice for l=1: -1.000 0.000 0.000 0.000 -0.000 -1.000 0.000 1.000 -0.000 Rotation matrice for l=2: 0.000 -1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.500 0.000 0.866 0.000 0.000 -0.000 -1.000 0.000 0.000 0.000 0.866 -0.000 0.500 >For symmetry 48 ( 0 0-1 0 1 0 1 0 0) Rotation matrice for l=1: 1.000 0.000 0.000 0.000 0.000 1.000 0.000 -1.000 0.000 Rotation matrice for l=2: 0.000 -1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.500 0.000 0.866 0.000 0.000 -0.000 -1.000 0.000 0.000 0.000 0.866 -0.000 0.500 pawpuxinit : for species 1 number of projectors is 2 pawpuxinit : dmatpuopt=1 PAW+U: dens. mat. constructed by projection on atomic wfn inside PAW augm. region(s) pawpuxinit: WARNING: Check that the first partial wave for lpawu: - Is an atomic eigenfunction - Is normalized In other cases, choose dmatpuopt=2 pawpuxinit: icount, ph0phiint(icount)= 1 0.84179 pawpuxinit: zioneff= 1.03567 pawpuxinit: icount, ph0phiint(icount)= 2 -0.65544 pawpuxinit: zioneff= -0.72810 PAW+U: icount, phiphjint(icount)= 1 0.70861 PAW+U: icount, phiphjint(icount)= 2 -0.55174 PAW+U: icount, phiphjint(icount)= 3 0.42960 Slater parameters F^0, F^2, F^4 are 0.0000 0.0000 0.0000 About to read data(r) from: tdmft_5o_DS1_DEN ================================================================================ - hdr_check: checking restart file header for consistency - current calculation restart file ------------------- ------------ calculation expects a density | input file contains a density . ABINIT code version 9.4.0 | ABINIT code version 9.2.1 . date 20210504 bantot 7830 natom 5 | date 20210426 bantot 1200 natom 5 nkpt 261 nsym 48 ngfft 54, 54, 54 | nkpt 40 nsym 48 ngfft 54, 54, 54 ntypat 3 ecut_eff 20.0000000 | ntypat 3 ecut_eff 20.0000000 usepaw 1 | usepaw 1 usewvl 0 | usewvl 0 rprimd: | rprimd: 7.2605000 0.0000000 0.0000000 | 7.2605000 0.0000000 0.0000000 0.0000000 7.2605000 0.0000000 | 0.0000000 7.2605000 0.0000000 0.0000000 0.0000000 7.2605000 | 0.0000000 0.0000000 7.2605000 PAW: ecutdg 60.000000 | PAW: ecutdg 60.000000 symafm: | symafm: 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 symrel: | 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 -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 -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 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 -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 -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 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 typat: | typat: 1 2 3 3 3 | 1 2 3 3 3 so_psp : | so_psp : 1 1 1 | 1 1 1 --- !COMMENT src_file: m_hdr.F90 src_line: 4417 message: | input kptrlatt = 0 0 0 0 0 0 0 0 0 /= disk file kptrlatt = 6 -6 6 -6 6 6 -6 -6 6 ... --- !COMMENT src_file: m_hdr.F90 src_line: 4420 message: | input kptopt = -4 /= disk file kptopt = 1 ... --- !WARNING src_file: m_hdr.F90 src_line: 4441 message: | input ival=0 not equal disk file ival=20 ... tnons: | tnons: 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 znucl: | znucl: 23.00 38.00 8.00 | 23.00 38.00 8.00 pseudopotential atom type 1: | pseudopotential atom type 1: pspso 0 pspxc -1012 lmn_size 18 | pspso 0 pspxc -1012 lmn_size 18 pspdat 27061961 pspcod 17 zion 13.0 | pspdat 27061961 pspcod 17 zion 13.0 pseudopotential atom type 2: | pseudopotential atom type 2: pspso 0 pspxc -1012 lmn_size 18 | pspso 0 pspxc -1012 lmn_size 18 pspdat 27061961 pspcod 17 zion 10.0 | pspdat 27061961 pspcod 17 zion 10.0 pseudopotential atom type 3: | pseudopotential atom type 3: pspso 0 pspxc -1012 lmn_size 8 | pspso 0 pspxc -1012 lmn_size 8 pspdat 27061961 pspcod 17 zion 6.0 | pspdat 27061961 pspcod 17 zion 6.0 xred: | xred: 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 | 0.5000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 | 0.5000000 0.0000000 0.0000000 0.0000000 0.5000000 0.0000000 | 0.0000000 0.5000000 0.0000000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 hdr_check: Density/Potential file is OK for restart of calculation ================================================================================ read_rhor completed. cpu: 0.01 [s] , wall: 0.01 [s] <<< TIME ================================================================================ FFT (fine) grid used in SCF cycle: getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 54 54 54 ecut(hartree)= 60.000 => boxcut(ratio)= 2.13298 1/G**2 cut-off applied in the following step : cutoff-mode = CRYSTAL 1/G**2 cut-off applied in the following step : cutoff-mode = CRYSTAL 1/G**2 cut-off applied in the following step : cutoff-mode = CRYSTAL ========== DFT+U DATA =================================================== ( A DFT+DMFT calculation is carried out Thus, the following DFT+U occupation matrices are not physical and just informative ) ====== For Atom 1, occupations for correlated orbitals. l = 2 == Calculated occupation matrix for correlated orbitals: Calculated occupation matrix for component up 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 PAW TEST: ====== Moments of (n1-tn1) ========= Atom 1 (ispden=1): ******* Moment of (n1-tn1) l,m= 0 0: M= 1.4038477E+00 l,m= 1-1: M= 0.0000000E+00 l,m= 1 0: M= 0.0000000E+00 l,m= 1 1: M= 0.0000000E+00 l,m= 2-2: M= 0.0000000E+00 l,m= 2-1: M= 0.0000000E+00 l,m= 2 0: M=-3.0759426E-17 l,m= 2 1: M= 0.0000000E+00 l,m= 2 2: M= 3.4721576E-16 l,m= 3-3: M= 0.0000000E+00 l,m= 3-2: M= 0.0000000E+00 l,m= 3-1: M= 0.0000000E+00 l,m= 3 0: M= 0.0000000E+00 l,m= 3 1: M= 0.0000000E+00 l,m= 3 2: M= 0.0000000E+00 l,m= 3 3: M= 0.0000000E+00 l,m= 4-4: M= 0.0000000E+00 l,m= 4-3: M= 0.0000000E+00 l,m= 4-2: M= 0.0000000E+00 l,m= 4-1: M= 0.0000000E+00 l,m= 4 0: M=-1.9465749E-02 l,m= 4 1: M= 0.0000000E+00 l,m= 4 2: M= 6.6942254E-17 l,m= 4 3: M= 0.0000000E+00 l,m= 4 4: M=-1.6451560E-02 average electrostatic smooth potential [Ha] , [eV] 0.000000 0.000000 ==== Values of psp strength Dij (Hartree) ============ >>>>>>>>>> Atom 1: ************ Dij atomic (Dij0) *********** 0.06156 -0.08339 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... -0.08339 0.05327 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.44506 0.00000 0.00000 -0.49631 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.44506 0.00000 0.00000 -0.49631 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.44506 0.00000 0.00000 -0.49631 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 -0.49631 0.00000 0.00000 0.45019 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 -0.49631 0.00000 0.00000 0.45019 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 -0.49631 0.00000 0.00000 0.45019 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.44321 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.44321 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.44321 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.44321 ... ... only 12 components have been written... ************** Dij Hartree *************** 0.01860 -0.00854 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 ... -0.00854 0.00715 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.43482 0.00000 0.00000 -0.30385 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.43482 0.00000 0.00000 -0.30385 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.43482 0.00000 0.00000 -0.30385 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 -0.30385 0.00000 0.00000 0.23135 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 -0.30385 0.00000 0.00000 0.23135 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 -0.30385 0.00000 0.00000 0.23135 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.16536 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.16536 0.00000 0.00000 ... -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.16334 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.16536 ... ... only 12 components have been written... **************** Dij_hat ***************** -0.13298 0.04902 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 ... 0.04902 -0.00945 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 ... -0.00000 0.00000 -1.09939 0.00000 -0.00000 0.60258 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 ... -0.00000 0.00000 0.00000 -1.09939 0.00000 -0.00000 0.60258 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 ... -0.00000 0.00000 -0.00000 0.00000 -1.09939 0.00000 -0.00000 0.60258 -0.00000 0.00000 0.00000 -0.00000 ... 0.00000 -0.00000 0.60258 -0.00000 0.00000 -0.27325 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 ... 0.00000 -0.00000 -0.00000 0.60258 -0.00000 0.00000 -0.27325 0.00000 -0.00000 0.00000 0.00000 0.00000 ... 0.00000 -0.00000 0.00000 -0.00000 0.60258 -0.00000 0.00000 -0.27325 0.00000 -0.00000 -0.00000 0.00000 ... -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -1.05223 0.00000 0.00000 0.00000 ... 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -1.05223 0.00000 -0.00000 ... -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -1.05233 0.00000 ... 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -1.05223 ... ... only 12 components have been written... ************* Dij_DFT+U (dijpawu) ********** 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... ... only 12 components have been written... ***************** Dij_xc ***************** -0.47592 0.11503 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.11503 -0.02989 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 ... 0.00000 0.00000 -0.85687 0.00000 0.00000 0.45965 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 -0.85687 0.00000 0.00000 0.45965 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 -0.85687 0.00000 0.00000 0.45965 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.45965 0.00000 0.00000 -0.23870 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.45965 0.00000 0.00000 -0.23870 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.45965 0.00000 0.00000 -0.23870 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.63436 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.63436 0.00000 0.00000 ... 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.63236 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.63436 ... ... only 12 components have been written... ********** TOTAL Dij in Ha ********** -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... PAW TEST: ========= Values of DIJ before symetrization ========= 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... PAW TEST: ========= Values of DIJ after symetrization ========= 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... vtorho: nnsclo_now = 30, note that nnsclo, dbl_nnsclo, istep= 0 0 1 non-scf iterations; kpt # 1 , k= ( 0.50000 0.50000 0.50000 ), band residuals: res: 1.85E+00 1.87E+00 1.99E+00 1.78E+00 1.45E+00 1.13E+00 6.23E-01 7.72E-01 res: 4.58E-01 4.58E-01 7.48E-01 5.12E-01 7.46E-01 4.64E-01 5.01E-01 4.89E-01 res: 8.38E-01 5.31E-01 5.81E-01 5.86E-01 1.33E+00 7.59E-01 6.81E-01 5.46E-01 res: 1.67E+00 5.96E-01 1.48E+00 8.47E-01 7.35E-01 9.57E-01 Performing subspace diagonalization. ene: -2.13E+00 -9.60E-01 -8.90E-01 -8.03E-01 -6.63E-01 -2.60E-01 -2.35E-01 -1.98E-01 ene: -1.51E-01 -1.12E-01 6.81E-03 6.69E-02 8.73E-02 9.42E-02 1.11E-01 1.35E-01 ene: 1.47E-01 1.72E-01 1.92E-01 2.18E-01 2.86E-01 3.03E-01 3.07E-01 4.00E-01 ene: 4.70E-01 5.69E-01 6.57E-01 8.05E-01 1.16E+00 2.60E+00 Calling pw_orthon to orthonormalize bands. k-point: [ 1 / 261 ], spin: 1 Max resid = 1.98569E+00 (exclude nbdbuf bands). One NSCF iteration cpu-time: 0.12 [s] , wall-time: 0.12 [s] res: 1.21E+00 1.32E-01 1.51E-01 3.39E-01 1.93E-01 2.24E-02 1.30E-01 6.22E-02 res: 1.46E-01 5.94E-02 2.86E-01 9.38E-02 8.77E-02 5.83E-02 6.97E-02 1.86E-01 res: 1.04E-01 1.54E-01 8.73E-02 1.31E-01 9.43E-02 1.66E-01 1.40E-01 1.44E-01 res: 1.06E-01 1.01E-01 1.05E-01 1.31E-01 1.37E-01 6.28E-01 Performing subspace diagonalization. ene: -2.03E+00 -1.15E+00 -1.14E+00 -1.12E+00 -9.42E-01 -3.67E-01 -3.61E-01 -3.58E-01 ene: -3.17E-01 -3.09E-01 -2.92E-01 3.29E-02 5.95E-02 7.14E-02 8.22E-02 8.46E-02 ene: 9.57E-02 2.29E-01 2.37E-01 2.47E-01 3.59E-01 3.66E-01 3.80E-01 4.91E-01 ene: 4.95E-01 5.15E-01 5.57E-01 6.01E-01 6.91E-01 7.02E-01 Calling pw_orthon to orthonormalize bands. Max resid = 1.21436E+00 (exclude nbdbuf bands). One NSCF iteration cpu-time: 0.11 [s] , wall-time: 0.12 [s] res: 8.37E-03 3.06E-04 5.66E-04 3.17E-03 1.99E-03 1.95E-04 5.82E-04 9.91E-04 res: 1.07E-04 1.15E-03 1.34E-03 3.45E-04 3.53E-04 9.26E-04 5.62E-04 8.01E-04 res: 1.32E-03 5.11E-04 1.61E-03 2.78E-03 4.81E-04 1.70E-03 2.66E-03 3.28E-04 res: 7.27E-04 2.49E-03 7.63E-03 1.83E-02 2.56E-02 2.10E-02 Performing subspace diagonalization. ene: -2.10E+00 -1.15E+00 -1.15E+00 -1.15E+00 -9.63E-01 -3.70E-01 -3.70E-01 -3.70E-01 ene: -3.19E-01 -3.19E-01 -3.19E-01 2.72E-02 5.43E-02 5.44E-02 7.60E-02 7.61E-02 ene: 7.63E-02 2.19E-01 2.20E-01 2.20E-01 3.50E-01 3.51E-01 3.51E-01 4.84E-01 ene: 4.84E-01 4.87E-01 4.96E-01 5.08E-01 5.96E-01 6.04E-01 Calling pw_orthon to orthonormalize bands. Max resid = 1.83420E-02 (exclude nbdbuf bands). One NSCF iteration cpu-time: 0.12 [s] , wall-time: 0.12 [s] Printing residuals every mod(20) iterations... res: 3.52E-05 7.67E-07 2.37E-06 1.89E-05 3.20E-06 2.53E-07 9.61E-07 3.75E-06 res: 2.34E-07 7.98E-07 4.35E-06 1.56E-06 1.83E-06 4.59E-06 5.80E-07 4.19E-06 res: 7.41E-06 3.43E-06 1.35E-05 2.83E-05 2.30E-06 1.41E-05 3.53E-05 3.20E-06 res: 3.54E-05 7.29E-04 6.67E-05 2.72E-03 5.08E-04 1.00E-03 Performing subspace diagonalization. ene: -2.10E+00 -1.15E+00 -1.15E+00 -1.15E+00 -9.64E-01 -3.70E-01 -3.70E-01 -3.70E-01 ene: -3.19E-01 -3.19E-01 -3.19E-01 2.71E-02 5.42E-02 5.42E-02 7.59E-02 7.59E-02 ene: 7.59E-02 2.19E-01 2.19E-01 2.19E-01 3.50E-01 3.50E-01 3.50E-01 4.84E-01 ene: 4.84E-01 4.84E-01 4.95E-01 4.95E-01 5.91E-01 5.98E-01 Calling pw_orthon to orthonormalize bands. res: 5.06E-08 5.85E-10 4.08E-09 2.82E-08 5.75E-09 2.87E-10 7.14E-10 2.25E-09 res: 1.28E-10 7.58E-10 4.26E-09 1.02E-09 1.11E-09 5.03E-09 3.28E-10 3.69E-09 res: 4.56E-09 3.74E-09 2.60E-08 1.73E-07 6.82E-09 2.77E-08 1.52E-07 2.68E-08 res: 1.63E-06 1.31E-05 2.18E-06 6.05E-05 7.05E-06 1.10E-03 Performing subspace diagonalization. ene: -2.10E+00 -1.15E+00 -1.15E+00 -1.15E+00 -9.64E-01 -3.70E-01 -3.70E-01 -3.70E-01 ene: -3.19E-01 -3.19E-01 -3.19E-01 2.71E-02 5.42E-02 5.42E-02 7.59E-02 7.59E-02 ene: 7.59E-02 2.19E-01 2.19E-01 2.19E-01 3.50E-01 3.50E-01 3.50E-01 4.84E-01 ene: 4.84E-01 4.84E-01 4.95E-01 4.95E-01 5.91E-01 5.95E-01 Calling pw_orthon to orthonormalize bands. res: 5.21E-11 6.61E-13 7.86E-12 2.96E-11 3.02E-12 5.95E-13 2.50E-13 1.58E-12 res: 4.64E-13 4.08E-13 2.23E-12 6.00E-13 1.49E-12 4.25E-12 2.18E-13 9.15E-13 res: 3.84E-12 2.26E-11 2.92E-10 4.86E-10 2.79E-11 1.90E-10 3.84E-10 1.25E-10 res: 6.97E-08 3.90E-07 1.21E-07 3.11E-06 2.83E-07 1.87E-04 Performing subspace diagonalization. ene: -2.10E+00 -1.15E+00 -1.15E+00 -1.15E+00 -9.64E-01 -3.70E-01 -3.70E-01 -3.70E-01 ene: -3.19E-01 -3.19E-01 -3.19E-01 2.71E-02 5.42E-02 5.42E-02 7.59E-02 7.59E-02 ene: 7.59E-02 2.19E-01 2.19E-01 2.19E-01 3.50E-01 3.50E-01 3.50E-01 4.84E-01 ene: 4.84E-01 4.84E-01 4.95E-01 4.95E-01 5.91E-01 5.93E-01 Calling pw_orthon to orthonormalize bands. res: 6.64E-13 7.92E-13 2.04E-13 7.57E-13 7.86E-13 6.12E-13 2.32E-13 2.63E-13 res: 5.36E-13 4.27E-13 4.00E-13 6.03E-13 7.93E-13 8.13E-13 9.05E-13 3.94E-13 res: 6.82E-13 5.24E-13 6.04E-13 4.92E-12 6.86E-13 2.04E-13 2.76E-12 2.51E-12 res: 2.28E-09 2.18E-08 7.22E-09 3.12E-07 6.39E-09 4.90E-04 Performing subspace diagonalization. ene: -2.10E+00 -1.15E+00 -1.15E+00 -1.15E+00 -9.64E-01 -3.70E-01 -3.70E-01 -3.70E-01 ene: -3.19E-01 -3.19E-01 -3.19E-01 2.71E-02 5.42E-02 5.42E-02 7.59E-02 7.59E-02 ene: 7.59E-02 2.19E-01 2.19E-01 2.19E-01 3.50E-01 3.50E-01 3.50E-01 4.84E-01 ene: 4.84E-01 4.84E-01 4.95E-01 4.95E-01 5.91E-01 5.92E-01 Calling pw_orthon to orthonormalize bands. res: 6.64E-13 8.35E-13 2.13E-13 7.06E-13 7.85E-13 6.11E-13 2.32E-13 2.63E-13 res: 5.35E-13 4.27E-13 4.00E-13 6.05E-13 7.90E-13 8.13E-13 9.00E-13 3.94E-13 res: 6.83E-13 3.32E-13 5.82E-13 2.24E-13 3.47E-13 2.31E-13 7.63E-13 5.45E-13 res: 1.45E-10 6.49E-10 6.00E-10 1.26E-08 3.03E-10 4.77E-05 Performing subspace diagonalization. ene: -2.10E+00 -1.15E+00 -1.15E+00 -1.15E+00 -9.64E-01 -3.70E-01 -3.70E-01 -3.70E-01 ene: -3.19E-01 -3.19E-01 -3.19E-01 2.71E-02 5.42E-02 5.42E-02 7.59E-02 7.59E-02 ene: 7.59E-02 2.19E-01 2.19E-01 2.19E-01 3.50E-01 3.50E-01 3.50E-01 4.84E-01 ene: 4.84E-01 4.84E-01 4.95E-01 4.95E-01 5.91E-01 5.91E-01 Calling pw_orthon to orthonormalize bands. res: 6.64E-13 8.35E-13 2.13E-13 7.06E-13 7.85E-13 6.11E-13 2.32E-13 2.62E-13 res: 5.35E-13 4.27E-13 4.00E-13 6.05E-13 7.90E-13 8.13E-13 9.00E-13 3.93E-13 res: 6.83E-13 3.38E-13 5.82E-13 2.17E-13 3.46E-13 2.31E-13 7.64E-13 6.61E-13 res: 3.75E-12 3.71E-11 2.72E-11 1.24E-09 7.80E-12 1.22E-04 Performing subspace diagonalization. ene: -2.10E+00 -1.15E+00 -1.15E+00 -1.15E+00 -9.64E-01 -3.70E-01 -3.70E-01 -3.70E-01 ene: -3.19E-01 -3.19E-01 -3.19E-01 2.71E-02 5.42E-02 5.42E-02 7.59E-02 7.59E-02 ene: 7.59E-02 2.19E-01 2.19E-01 2.19E-01 3.50E-01 3.50E-01 3.50E-01 4.84E-01 ene: 4.84E-01 4.84E-01 4.95E-01 4.95E-01 5.91E-01 5.91E-01 Calling pw_orthon to orthonormalize bands. res: 6.64E-13 8.35E-13 2.13E-13 7.06E-13 7.85E-13 6.11E-13 2.32E-13 2.62E-13 res: 5.35E-13 4.27E-13 3.99E-13 6.06E-13 7.90E-13 8.13E-13 8.99E-13 3.93E-13 res: 6.84E-13 3.38E-13 5.83E-13 2.17E-13 3.45E-13 2.31E-13 7.63E-13 3.28E-13 res: 9.96E-13 1.07E-12 2.94E-12 4.97E-11 3.80E-13 1.19E-05 Performing subspace diagonalization. ene: -2.10E+00 -1.15E+00 -1.15E+00 -1.15E+00 -9.64E-01 -3.70E-01 -3.70E-01 -3.70E-01 ene: -3.19E-01 -3.19E-01 -3.19E-01 2.71E-02 5.42E-02 5.42E-02 7.59E-02 7.59E-02 ene: 7.59E-02 2.19E-01 2.19E-01 2.19E-01 3.50E-01 3.50E-01 3.50E-01 4.84E-01 ene: 4.84E-01 4.84E-01 4.95E-01 4.95E-01 5.91E-01 5.91E-01 Calling pw_orthon to orthonormalize bands. res: 6.64E-13 8.35E-13 2.13E-13 7.06E-13 7.85E-13 6.11E-13 2.32E-13 2.62E-13 res: 5.35E-13 4.27E-13 3.99E-13 6.07E-13 7.90E-13 8.14E-13 8.99E-13 3.93E-13 res: 6.84E-13 3.38E-13 5.83E-13 2.17E-13 3.45E-13 2.31E-13 7.63E-13 5.01E-13 res: 1.20E-13 6.87E-13 7.33E-13 5.07E-12 2.49E-13 2.76E-05 Performing subspace diagonalization. ene: -2.10E+00 -1.15E+00 -1.15E+00 -1.15E+00 -9.64E-01 -3.70E-01 -3.70E-01 -3.70E-01 ene: -3.19E-01 -3.19E-01 -3.19E-01 2.71E-02 5.42E-02 5.42E-02 7.59E-02 7.59E-02 ene: 7.59E-02 2.19E-01 2.19E-01 2.19E-01 3.50E-01 3.50E-01 3.50E-01 4.84E-01 ene: 4.84E-01 4.84E-01 4.95E-01 4.95E-01 5.91E-01 5.91E-01 Calling pw_orthon to orthonormalize bands. res: 6.64E-13 8.35E-13 2.13E-13 7.05E-13 7.85E-13 6.11E-13 2.32E-13 2.63E-13 res: 5.35E-13 4.27E-13 3.99E-13 6.07E-13 7.90E-13 8.14E-13 8.99E-13 3.92E-13 res: 6.84E-13 3.38E-13 5.84E-13 2.17E-13 3.45E-13 2.31E-13 7.63E-13 4.98E-13 res: 1.23E-13 6.86E-13 4.50E-13 8.45E-13 2.90E-13 2.64E-06 Performing subspace diagonalization. ene: -2.10E+00 -1.15E+00 -1.15E+00 -1.15E+00 -9.64E-01 -3.70E-01 -3.70E-01 -3.70E-01 ene: -3.19E-01 -3.19E-01 -3.19E-01 2.71E-02 5.42E-02 5.42E-02 7.59E-02 7.59E-02 ene: 7.59E-02 2.19E-01 2.19E-01 2.19E-01 3.50E-01 3.50E-01 3.50E-01 4.84E-01 ene: 4.84E-01 4.84E-01 4.95E-01 4.95E-01 5.91E-01 5.91E-01 Calling pw_orthon to orthonormalize bands. NSCF loop completed after 12 iterations eigenvalues (hartree) for 30 bands after 12 non-SCF iterations with 4 CG line minimizations -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 mean kinetic energy (hartree) for 30 bands after 12 non-SCF iterations with 4 CG line minimizations 1.0666E+00 7.6923E-01 7.6923E-01 7.6923E-01 9.4503E-01 8.3290E-01 8.3290E-01 8.3290E-01 1.0161E+00 1.0161E+00 1.0161E+00 1.0601E+00 1.1342E+00 1.1342E+00 1.0256E+00 1.0256E+00 1.0256E+00 1.4846E+00 1.4846E+00 1.4846E+00 8.9828E-01 8.9828E-01 8.9828E-01 9.7186E-01 9.7186E-01 9.7186E-01 1.1117E+00 1.1117E+00 1.1169E+00 1.1169E+00 non-scf iterations; kpt # 2 , k= ( 0.49444 0.49444 0.49444 ), band residuals: res: 1.85E+00 1.86E+00 1.99E+00 1.84E+00 1.43E+00 1.12E+00 6.09E-01 7.75E-01 res: 4.60E-01 4.60E-01 7.54E-01 5.20E-01 7.74E-01 4.66E-01 5.08E-01 4.88E-01 res: 8.27E-01 5.31E-01 5.79E-01 5.91E-01 1.31E+00 7.50E-01 6.85E-01 5.49E-01 res: 1.68E+00 6.02E-01 1.41E+00 8.83E-01 7.41E-01 7.30E-01 Performing subspace diagonalization. ene: -2.13E+00 -9.61E-01 -9.05E-01 -8.26E-01 -6.95E-01 -2.59E-01 -2.44E-01 -2.09E-01 ene: -1.53E-01 -1.19E-01 2.60E-03 6.47E-02 8.47E-02 9.52E-02 1.08E-01 1.33E-01 ene: 1.46E-01 1.69E-01 1.96E-01 2.15E-01 2.77E-01 2.96E-01 3.06E-01 4.11E-01 ene: 4.61E-01 5.58E-01 6.70E-01 7.71E-01 1.10E+00 2.88E+00 Calling pw_orthon to orthonormalize bands. res: 1.22E+00 1.44E-01 1.44E-01 2.52E-01 1.91E-01 2.58E-02 1.43E-01 4.76E-02 res: 1.07E-01 6.87E-02 2.65E-01 8.15E-02 1.20E-01 5.86E-02 5.88E-02 1.30E-01 res: 1.07E-01 1.65E-01 7.79E-02 1.39E-01 9.69E-02 1.43E-01 1.13E-01 1.68E-01 res: 1.10E-01 1.22E-01 1.28E-01 1.61E-01 1.35E-01 5.17E-01 Performing subspace diagonalization. ene: -2.01E+00 -1.15E+00 -1.14E+00 -1.12E+00 -9.37E-01 -3.66E-01 -3.62E-01 -3.57E-01 ene: -3.17E-01 -3.06E-01 -2.89E-01 3.35E-02 5.94E-02 7.19E-02 8.04E-02 8.28E-02 ene: 9.93E-02 2.29E-01 2.39E-01 2.49E-01 3.59E-01 3.67E-01 3.76E-01 4.91E-01 ene: 4.96E-01 5.13E-01 5.65E-01 6.08E-01 6.69E-01 7.03E-01 Calling pw_orthon to orthonormalize bands. res: 1.25E-02 2.45E-04 5.10E-04 3.64E-03 2.73E-03 1.86E-04 4.72E-04 1.29E-03 res: 1.00E-04 1.52E-03 2.16E-03 3.84E-04 3.31E-04 8.99E-04 2.73E-04 6.17E-04 res: 2.02E-03 5.81E-04 2.03E-03 3.27E-03 5.55E-04 1.85E-03 2.53E-03 3.64E-04 res: 8.97E-04 2.37E-03 8.72E-03 2.20E-02 2.18E-02 2.24E-02 Performing subspace diagonalization. ene: -2.10E+00 -1.15E+00 -1.15E+00 -1.15E+00 -9.63E-01 -3.70E-01 -3.70E-01 -3.70E-01 ene: -3.19E-01 -3.19E-01 -3.19E-01 2.73E-02 5.43E-02 5.43E-02 7.59E-02 7.60E-02 ene: 7.64E-02 2.19E-01 2.20E-01 2.20E-01 3.50E-01 3.51E-01 3.51E-01 4.84E-01 ene: 4.85E-01 4.86E-01 4.96E-01 5.09E-01 5.98E-01 6.02E-01 Calling pw_orthon to orthonormalize bands. res: 4.48E-05 5.40E-07 3.10E-06 1.85E-05 5.70E-06 4.70E-07 6.45E-07 4.91E-06 res: 1.66E-07 1.37E-06 5.96E-06 2.52E-06 1.77E-06 2.16E-06 3.42E-07 2.27E-06 res: 1.37E-05 2.35E-06 2.28E-05 3.06E-05 6.98E-06 1.22E-05 3.50E-05 3.66E-06 res: 7.34E-05 3.33E-04 8.87E-05 2.49E-03 9.25E-04 8.65E-04 Performing subspace diagonalization. ene: -2.10E+00 -1.15E+00 -1.15E+00 -1.15E+00 -9.64E-01 -3.70E-01 -3.70E-01 -3.70E-01 ene: -3.19E-01 -3.19E-01 -3.19E-01 2.72E-02 5.42E-02 5.42E-02 7.59E-02 7.59E-02 ene: 7.59E-02 2.19E-01 2.19E-01 2.19E-01 3.50E-01 3.50E-01 3.50E-01 4.84E-01 ene: 4.84E-01 4.84E-01 4.95E-01 4.95E-01 5.91E-01 5.97E-01 Calling pw_orthon to orthonormalize bands. res: 8.60E-08 6.83E-10 4.37E-09 2.43E-08 9.60E-09 2.51E-09 2.21E-10 1.16E-09 res: 3.48E-10 4.17E-09 7.44E-10 1.68E-09 4.98E-10 2.09E-09 3.80E-09 1.03E-09 res: 7.68E-09 1.65E-08 9.39E-08 1.06E-07 2.92E-08 2.66E-08 8.26E-08 2.40E-07 res: 3.12E-06 1.09E-05 2.12E-06 7.98E-05 1.13E-05 1.84E-03 Performing subspace diagonalization. ene: -2.10E+00 -1.15E+00 -1.15E+00 -1.15E+00 -9.64E-01 -3.70E-01 -3.70E-01 -3.70E-01 ene: -3.19E-01 -3.19E-01 -3.19E-01 2.72E-02 5.42E-02 5.42E-02 7.59E-02 7.59E-02 ene: 7.59E-02 2.19E-01 2.19E-01 2.19E-01 3.50E-01 3.50E-01 3.50E-01 4.84E-01 ene: 4.84E-01 4.84E-01 4.95E-01 4.95E-01 5.91E-01 5.94E-01 Calling pw_orthon to orthonormalize bands. res: 1.23E-10 2.80E-12 5.14E-12 1.71E-11 7.89E-12 2.09E-12 6.85E-13 9.99E-13 res: 3.19E-13 2.69E-12 3.69E-13 1.11E-12 2.78E-13 2.53E-12 2.22E-12 9.10E-13 res: 4.55E-12 1.22E-10 6.47E-10 1.03E-09 5.85E-11 4.47E-11 6.72E-10 1.46E-07 res: 1.25E-07 1.13E-07 1.99E-07 1.85E-06 4.12E-07 2.67E-04 Performing subspace diagonalization. ene: -2.10E+00 -1.15E+00 -1.15E+00 -1.15E+00 -9.64E-01 -3.70E-01 -3.70E-01 -3.70E-01 ene: -3.19E-01 -3.19E-01 -3.19E-01 2.72E-02 5.42E-02 5.42E-02 7.59E-02 7.59E-02 ene: 7.59E-02 2.19E-01 2.19E-01 2.19E-01 3.50E-01 3.50E-01 3.50E-01 4.84E-01 ene: 4.84E-01 4.84E-01 4.95E-01 4.95E-01 5.91E-01 5.93E-01 Calling pw_orthon to orthonormalize bands. res: 3.29E-13 4.38E-13 1.48E-13 4.45E-13 4.57E-13 3.66E-13 9.43E-13 7.40E-13 res: 3.73E-13 4.83E-13 3.68E-13 2.65E-13 5.68E-13 3.51E-13 5.87E-13 9.33E-13 res: 1.99E-13 7.86E-13 4.33E-12 5.81E-12 4.80E-13 2.98E-13 1.71E-12 9.82E-10 res: 9.16E-09 2.81E-10 5.59E-09 2.54E-07 9.12E-09 3.92E-04 Performing subspace diagonalization. ene: -2.10E+00 -1.15E+00 -1.15E+00 -1.15E+00 -9.64E-01 -3.70E-01 -3.70E-01 -3.70E-01 ene: -3.19E-01 -3.19E-01 -3.19E-01 2.72E-02 5.42E-02 5.42E-02 7.59E-02 7.59E-02 ene: 7.59E-02 2.19E-01 2.19E-01 2.19E-01 3.50E-01 3.50E-01 3.50E-01 4.84E-01 ene: 4.84E-01 4.84E-01 4.95E-01 4.95E-01 5.91E-01 5.92E-01 Calling pw_orthon to orthonormalize bands. res: 3.29E-13 4.38E-13 1.56E-13 4.37E-13 4.57E-13 3.66E-13 9.43E-13 7.40E-13 res: 3.72E-13 4.83E-13 3.68E-13 2.64E-13 5.69E-13 3.50E-13 5.87E-13 9.09E-13 res: 2.21E-13 4.89E-13 5.46E-13 7.97E-13 4.79E-13 4.62E-13 2.21E-13 5.64E-11 res: 5.16E-11 1.10E-11 6.48E-10 5.72E-09 3.47E-10 5.15E-05 Performing subspace diagonalization. ene: -2.10E+00 -1.15E+00 -1.15E+00 -1.15E+00 -9.64E-01 -3.70E-01 -3.70E-01 -3.70E-01 ene: -3.19E-01 -3.19E-01 -3.19E-01 2.72E-02 5.42E-02 5.42E-02 7.59E-02 7.59E-02 ene: 7.59E-02 2.19E-01 2.19E-01 2.19E-01 3.50E-01 3.50E-01 3.50E-01 4.84E-01 ene: 4.84E-01 4.84E-01 4.95E-01 4.95E-01 5.91E-01 5.91E-01 Calling pw_orthon to orthonormalize bands. res: 3.29E-13 4.38E-13 1.56E-13 4.37E-13 4.57E-13 3.66E-13 9.43E-13 7.39E-13 res: 3.72E-13 4.83E-13 3.68E-13 2.64E-13 5.69E-13 3.49E-13 5.87E-13 9.09E-13 res: 2.21E-13 5.07E-13 5.28E-13 7.96E-13 4.79E-13 4.56E-13 2.27E-13 3.26E-13 res: 2.85E-12 2.75E-13 1.66E-11 7.39E-10 9.61E-12 1.02E-04 Performing subspace diagonalization. ene: -2.10E+00 -1.15E+00 -1.15E+00 -1.15E+00 -9.64E-01 -3.70E-01 -3.70E-01 -3.70E-01 ene: -3.19E-01 -3.19E-01 -3.19E-01 2.72E-02 5.42E-02 5.42E-02 7.59E-02 7.59E-02 ene: 7.59E-02 2.19E-01 2.19E-01 2.19E-01 3.50E-01 3.50E-01 3.50E-01 4.84E-01 ene: 4.84E-01 4.84E-01 4.95E-01 4.95E-01 5.91E-01 5.91E-01 Calling pw_orthon to orthonormalize bands. res: 3.29E-13 4.38E-13 1.56E-13 4.37E-13 4.57E-13 3.66E-13 9.42E-13 7.40E-13 res: 3.72E-13 4.83E-13 3.68E-13 2.64E-13 5.69E-13 3.49E-13 5.87E-13 9.09E-13 res: 2.21E-13 5.06E-13 5.27E-13 7.96E-13 4.79E-13 4.56E-13 2.27E-13 3.05E-13 res: 7.32E-13 2.72E-13 2.19E-12 1.70E-11 4.88E-13 1.32E-05 Performing subspace diagonalization. ene: -2.10E+00 -1.15E+00 -1.15E+00 -1.15E+00 -9.64E-01 -3.70E-01 -3.70E-01 -3.70E-01 ene: -3.19E-01 -3.19E-01 -3.19E-01 2.72E-02 5.42E-02 5.42E-02 7.59E-02 7.59E-02 ene: 7.59E-02 2.19E-01 2.19E-01 2.19E-01 3.50E-01 3.50E-01 3.50E-01 4.84E-01 ene: 4.84E-01 4.84E-01 4.95E-01 4.95E-01 5.91E-01 5.91E-01 Calling pw_orthon to orthonormalize bands. res: 3.29E-13 4.38E-13 1.56E-13 4.37E-13 4.57E-13 3.66E-13 9.43E-13 7.40E-13 res: 3.72E-13 4.83E-13 3.69E-13 2.64E-13 5.69E-13 3.49E-13 5.87E-13 9.09E-13 res: 2.21E-13 5.06E-13 5.27E-13 7.96E-13 4.79E-13 4.56E-13 2.27E-13 2.88E-13 res: 7.49E-13 2.72E-13 4.51E-13 2.20E-12 3.31E-13 2.76E-05 Performing subspace diagonalization. ene: -2.10E+00 -1.15E+00 -1.15E+00 -1.15E+00 -9.64E-01 -3.70E-01 -3.70E-01 -3.70E-01 ene: -3.19E-01 -3.19E-01 -3.19E-01 2.72E-02 5.42E-02 5.42E-02 7.59E-02 7.59E-02 ene: 7.59E-02 2.19E-01 2.19E-01 2.19E-01 3.50E-01 3.50E-01 3.50E-01 4.84E-01 ene: 4.84E-01 4.84E-01 4.95E-01 4.95E-01 5.91E-01 5.91E-01 Calling pw_orthon to orthonormalize bands. res: 3.29E-13 4.38E-13 1.56E-13 4.37E-13 4.57E-13 3.66E-13 9.42E-13 7.40E-13 res: 3.72E-13 4.83E-13 3.69E-13 2.64E-13 5.70E-13 3.49E-13 5.88E-13 9.09E-13 res: 2.21E-13 5.06E-13 5.27E-13 7.96E-13 4.79E-13 4.56E-13 2.27E-13 2.88E-13 res: 7.49E-13 2.71E-13 6.20E-13 3.68E-13 3.98E-13 3.52E-06 Performing subspace diagonalization. ene: -2.10E+00 -1.15E+00 -1.15E+00 -1.15E+00 -9.64E-01 -3.70E-01 -3.70E-01 -3.70E-01 ene: -3.19E-01 -3.19E-01 -3.19E-01 2.72E-02 5.42E-02 5.42E-02 7.59E-02 7.59E-02 ene: 7.59E-02 2.19E-01 2.19E-01 2.19E-01 3.50E-01 3.50E-01 3.50E-01 4.84E-01 ene: 4.84E-01 4.84E-01 4.95E-01 4.95E-01 5.91E-01 5.91E-01 Calling pw_orthon to orthonormalize bands. eigenvalues (hartree) for 30 bands after 12 non-SCF iterations with 4 CG line minimizations -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 mean kinetic energy (hartree) for 30 bands after 12 non-SCF iterations with 4 CG line minimizations 1.0666E+00 7.6923E-01 7.6923E-01 7.6923E-01 9.4503E-01 8.3273E-01 8.3288E-01 8.3288E-01 1.0162E+00 1.0162E+00 1.0163E+00 1.0602E+00 1.1342E+00 1.1342E+00 1.0254E+00 1.0256E+00 1.0256E+00 1.4844E+00 1.4844E+00 1.4845E+00 8.9825E-01 8.9825E-01 8.9825E-01 9.7223E-01 9.7222E-01 9.7197E-01 1.1116E+00 1.1116E+00 1.1169E+00 1.1170E+00 non-scf iterations; kpt # 3 , k= ( 0.48889 0.48889 0.48889 ), band residuals: res: 1.85E+00 1.86E+00 1.99E+00 1.88E+00 1.42E+00 1.12E+00 5.97E-01 7.76E-01 res: 4.62E-01 4.61E-01 7.60E-01 5.28E-01 7.97E-01 4.67E-01 5.15E-01 4.87E-01 res: 8.17E-01 5.32E-01 5.79E-01 5.97E-01 1.29E+00 7.39E-01 6.89E-01 5.54E-01 res: 1.69E+00 6.06E-01 1.35E+00 9.02E-01 7.34E-01 7.15E-01 Performing subspace diagonalization. ene: -2.13E+00 -9.63E-01 -9.10E-01 -8.34E-01 -6.97E-01 -2.58E-01 -2.46E-01 -2.09E-01 ene: -1.52E-01 -1.17E-01 -2.24E-03 6.53E-02 8.46E-02 9.68E-02 1.08E-01 1.29E-01 ene: 1.46E-01 1.68E-01 1.96E-01 2.15E-01 2.76E-01 2.94E-01 3.19E-01 4.06E-01 ene: 4.59E-01 5.54E-01 6.84E-01 7.67E-01 1.07E+00 2.90E+00 Calling pw_orthon to orthonormalize bands. res: 1.25E+00 1.43E-01 1.41E-01 2.34E-01 2.00E-01 3.43E-02 1.40E-01 4.58E-02 res: 9.51E-02 7.61E-02 2.63E-01 7.75E-02 1.42E-01 8.01E-02 4.90E-02 1.12E-01 res: 1.11E-01 1.69E-01 6.87E-02 1.34E-01 1.05E-01 1.33E-01 9.79E-02 1.69E-01 res: 1.06E-01 1.33E-01 1.34E-01 1.59E-01 1.30E-01 4.99E-01 Performing subspace diagonalization. ene: -2.00E+00 -1.15E+00 -1.14E+00 -1.12E+00 -9.34E-01 -3.67E-01 -3.63E-01 -3.57E-01 ene: -3.17E-01 -3.05E-01 -2.90E-01 3.35E-02 5.93E-02 7.32E-02 8.02E-02 8.21E-02 ene: 9.94E-02 2.28E-01 2.40E-01 2.50E-01 3.60E-01 3.67E-01 3.74E-01 4.91E-01 ene: 4.97E-01 5.13E-01 5.72E-01 6.03E-01 6.58E-01 7.08E-01 Calling pw_orthon to orthonormalize bands. res: 1.40E-02 2.28E-04 6.12E-04 3.49E-03 3.34E-03 1.66E-04 4.22E-04 1.40E-03 res: 1.00E-04 1.49E-03 2.10E-03 3.65E-04 2.86E-04 9.36E-04 2.93E-04 5.60E-04 res: 2.22E-03 6.06E-04 2.07E-03 3.48E-03 7.16E-04 1.59E-03 2.71E-03 3.55E-04 res: 1.03E-03 2.64E-03 9.22E-03 2.15E-02 1.87E-02 2.45E-02 Performing subspace diagonalization. ene: -2.10E+00 -1.15E+00 -1.15E+00 -1.15E+00 -9.63E-01 -3.70E-01 -3.70E-01 -3.70E-01 ene: -3.19E-01 -3.19E-01 -3.19E-01 2.74E-02 5.43E-02 5.44E-02 7.59E-02 7.60E-02 ene: 7.65E-02 2.19E-01 2.20E-01 2.20E-01 3.50E-01 3.50E-01 3.51E-01 4.84E-01 ene: 4.85E-01 4.86E-01 4.96E-01 5.08E-01 5.99E-01 6.03E-01 Calling pw_orthon to orthonormalize bands. res: 4.99E-05 4.83E-07 3.21E-06 1.61E-05 6.41E-06 1.09E-06 6.63E-07 4.33E-06 res: 9.25E-07 1.34E-06 5.43E-06 2.84E-06 1.35E-06 2.31E-06 6.49E-07 1.12E-06 res: 1.55E-05 2.44E-06 1.99E-05 4.16E-05 9.17E-06 7.63E-06 3.79E-05 7.19E-06 res: 8.53E-05 1.72E-04 1.12E-04 2.25E-03 1.16E-03 1.02E-03 Performing subspace diagonalization. ene: -2.10E+00 -1.15E+00 -1.15E+00 -1.15E+00 -9.64E-01 -3.70E-01 -3.70E-01 -3.70E-01 ene: -3.19E-01 -3.19E-01 -3.19E-01 2.73E-02 5.43E-02 5.43E-02 7.58E-02 7.60E-02 ene: 7.60E-02 2.19E-01 2.19E-01 2.19E-01 3.50E-01 3.50E-01 3.50E-01 4.84E-01 ene: 4.84E-01 4.84E-01 4.95E-01 4.95E-01 5.91E-01 5.98E-01 Calling pw_orthon to orthonormalize bands. res: 1.10E-07 8.22E-10 3.45E-09 2.35E-08 1.14E-08 2.95E-09 4.11E-10 1.49E-09 res: 5.78E-10 3.72E-09 1.04E-09 1.53E-09 4.85E-10 1.83E-09 3.71E-09 8.68E-10 res: 7.33E-09 9.20E-09 1.23E-07 8.52E-08 3.23E-08 1.59E-08 6.72E-08 1.51E-06 res: 3.49E-06 4.63E-06 2.34E-06 7.81E-05 8.88E-06 2.46E-03 Performing subspace diagonalization. ene: -2.10E+00 -1.15E+00 -1.15E+00 -1.15E+00 -9.64E-01 -3.70E-01 -3.70E-01 -3.70E-01 ene: -3.19E-01 -3.19E-01 -3.19E-01 2.73E-02 5.43E-02 5.43E-02 7.58E-02 7.60E-02 ene: 7.60E-02 2.19E-01 2.19E-01 2.19E-01 3.50E-01 3.50E-01 3.50E-01 4.84E-01 ene: 4.84E-01 4.84E-01 4.95E-01 4.95E-01 5.91E-01 5.95E-01 Calling pw_orthon to orthonormalize bands. res: 1.57E-10 2.19E-12 5.14E-12 1.92E-11 8.86E-12 2.39E-12 4.21E-13 1.04E-12 res: 4.39E-13 2.61E-12 6.27E-13 8.82E-13 6.81E-13 1.67E-12 1.86E-12 5.35E-13 res: 4.42E-12 7.83E-11 6.59E-10 8.75E-10 1.38E-10 2.99E-11 6.53E-10 6.19E-08 res: 1.57E-07 2.16E-08 2.28E-07 1.33E-06 3.48E-07 3.10E-04 Performing subspace diagonalization. ene: -2.10E+00 -1.15E+00 -1.15E+00 -1.15E+00 -9.64E-01 -3.70E-01 -3.70E-01 -3.70E-01 ene: -3.19E-01 -3.19E-01 -3.19E-01 2.73E-02 5.43E-02 5.43E-02 7.58E-02 7.60E-02 ene: 7.60E-02 2.19E-01 2.19E-01 2.19E-01 3.50E-01 3.50E-01 3.50E-01 4.84E-01 ene: 4.84E-01 4.84E-01 4.95E-01 4.95E-01 5.91E-01 5.92E-01 Calling pw_orthon to orthonormalize bands. res: 4.72E-13 4.03E-13 1.80E-13 4.21E-13 5.37E-13 4.21E-13 2.46E-13 3.79E-13 res: 3.22E-13 6.41E-13 6.25E-13 8.87E-13 4.65E-13 6.41E-13 5.16E-13 6.12E-13 res: 1.90E-13 4.69E-13 5.72E-12 4.77E-12 7.83E-13 2.16E-13 1.18E-12 2.34E-09 res: 7.14E-09 7.17E-10 4.20E-09 1.80E-07 4.69E-09 3.20E-04 Performing subspace diagonalization. ene: -2.10E+00 -1.15E+00 -1.15E+00 -1.15E+00 -9.64E-01 -3.70E-01 -3.70E-01 -3.70E-01 ene: -3.19E-01 -3.19E-01 -3.19E-01 2.73E-02 5.43E-02 5.43E-02 7.58E-02 7.60E-02 ene: 7.60E-02 2.19E-01 2.19E-01 2.19E-01 3.50E-01 3.50E-01 3.50E-01 4.84E-01 ene: 4.84E-01 4.84E-01 4.95E-01 4.95E-01 5.91E-01 5.92E-01 Calling pw_orthon to orthonormalize bands. res: 4.72E-13 4.03E-13 1.90E-13 4.11E-13 5.37E-13 4.21E-13 2.46E-13 3.80E-13 res: 3.22E-13 6.40E-13 6.25E-13 8.87E-13 4.65E-13 6.41E-13 5.15E-13 6.02E-13 res: 1.98E-13 4.21E-13 4.56E-13 6.88E-13 7.81E-13 2.68E-13 8.77E-13 1.37E-10 res: 2.42E-10 8.60E-12 5.58E-10 2.80E-09 2.36E-10 5.06E-05 Performing subspace diagonalization. ene: -2.10E+00 -1.15E+00 -1.15E+00 -1.15E+00 -9.64E-01 -3.70E-01 -3.70E-01 -3.70E-01 ene: -3.19E-01 -3.19E-01 -3.19E-01 2.73E-02 5.43E-02 5.43E-02 7.58E-02 7.60E-02 ene: 7.60E-02 2.19E-01 2.19E-01 2.19E-01 3.50E-01 3.50E-01 3.50E-01 4.84E-01 ene: 4.84E-01 4.84E-01 4.95E-01 4.95E-01 5.91E-01 5.91E-01 Calling pw_orthon to orthonormalize bands. res: 4.72E-13 4.03E-13 1.90E-13 4.11E-13 5.37E-13 4.21E-13 2.46E-13 3.80E-13 res: 3.22E-13 6.41E-13 6.25E-13 8.87E-13 4.65E-13 6.41E-13 5.15E-13 6.02E-13 res: 1.98E-13 4.61E-13 4.17E-13 6.87E-13 7.81E-13 2.68E-13 8.77E-13 3.79E-12 res: 1.51E-11 4.43E-13 9.24E-12 3.92E-10 8.42E-12 8.28E-05 Performing subspace diagonalization. ene: -2.10E+00 -1.15E+00 -1.15E+00 -1.15E+00 -9.64E-01 -3.70E-01 -3.70E-01 -3.70E-01 ene: -3.19E-01 -3.19E-01 -3.19E-01 2.73E-02 5.43E-02 5.43E-02 7.58E-02 7.60E-02 ene: 7.60E-02 2.19E-01 2.19E-01 2.19E-01 3.50E-01 3.50E-01 3.50E-01 4.84E-01 ene: 4.84E-01 4.84E-01 4.95E-01 4.95E-01 5.91E-01 5.91E-01 Calling pw_orthon to orthonormalize bands. res: 4.72E-13 4.03E-13 1.90E-13 4.11E-13 5.37E-13 4.21E-13 2.46E-13 3.80E-13 res: 3.22E-13 6.40E-13 6.25E-13 8.87E-13 4.64E-13 6.41E-13 5.15E-13 6.03E-13 res: 1.99E-13 4.61E-13 4.17E-13 6.87E-13 7.81E-13 2.68E-13 8.77E-13 5.42E-13 res: 6.00E-13 4.41E-13 1.34E-12 6.20E-12 7.29E-13 1.25E-05 Performing subspace diagonalization. ene: -2.10E+00 -1.15E+00 -1.15E+00 -1.15E+00 -9.64E-01 -3.70E-01 -3.70E-01 -3.70E-01 ene: -3.19E-01 -3.19E-01 -3.19E-01 2.73E-02 5.43E-02 5.43E-02 7.58E-02 7.60E-02 ene: 7.60E-02 2.19E-01 2.19E-01 2.19E-01 3.50E-01 3.50E-01 3.50E-01 4.84E-01 ene: 4.84E-01 4.84E-01 4.95E-01 4.95E-01 5.91E-01 5.91E-01 Calling pw_orthon to orthonormalize bands. res: 4.72E-13 4.03E-13 1.90E-13 4.11E-13 5.37E-13 4.21E-13 2.46E-13 3.80E-13 res: 3.22E-13 6.40E-13 6.25E-13 8.87E-13 4.64E-13 6.41E-13 5.15E-13 6.03E-13 res: 1.99E-13 4.61E-13 4.17E-13 6.87E-13 7.81E-13 2.68E-13 8.77E-13 3.58E-13 res: 7.84E-13 4.41E-13 2.59E-13 8.63E-13 4.90E-13 2.35E-05 Performing subspace diagonalization. ene: -2.10E+00 -1.15E+00 -1.15E+00 -1.15E+00 -9.64E-01 -3.70E-01 -3.70E-01 -3.70E-01 ene: -3.19E-01 -3.19E-01 -3.19E-01 2.73E-02 5.43E-02 5.43E-02 7.58E-02 7.60E-02 ene: 7.60E-02 2.19E-01 2.19E-01 2.19E-01 3.50E-01 3.50E-01 3.50E-01 4.84E-01 ene: 4.84E-01 4.84E-01 4.95E-01 4.95E-01 5.91E-01 5.91E-01 Calling pw_orthon to orthonormalize bands. eigenvalues (hartree) for 30 bands after 11 non-SCF iterations with 4 CG line minimizations -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 mean kinetic energy (hartree) for 30 bands after 11 non-SCF iterations with 4 CG line minimizations 1.0666E+00 7.6924E-01 7.6924E-01 7.6924E-01 9.4501E-01 8.3222E-01 8.3282E-01 8.3282E-01 1.0164E+00 1.0164E+00 1.0170E+00 1.0604E+00 1.1342E+00 1.1342E+00 1.0250E+00 1.0255E+00 1.0255E+00 1.4837E+00 1.4837E+00 1.4843E+00 8.9817E-01 8.9818E-01 8.9818E-01 9.7333E-01 9.7333E-01 9.7228E-01 1.1110E+00 1.1110E+00 1.1170E+00 1.1177E+00 non-scf iterations; kpt # 4 , k= ( 0.48333 0.48333 0.48333 ), band residuals: res: 1.85E+00 1.86E+00 2.00E+00 1.92E+00 1.41E+00 1.11E+00 5.86E-01 7.76E-01 res: 4.65E-01 4.62E-01 7.66E-01 5.36E-01 8.17E-01 4.68E-01 5.21E-01 4.86E-01 res: 8.08E-01 5.35E-01 5.79E-01 6.02E-01 1.27E+00 7.27E-01 6.91E-01 5.61E-01 res: 1.70E+00 6.08E-01 1.30E+00 9.12E-01 7.25E-01 7.29E-01 Performing subspace diagonalization. ene: -2.13E+00 -9.65E-01 -9.14E-01 -8.38E-01 -6.97E-01 -2.56E-01 -2.50E-01 -2.07E-01 ene: -1.52E-01 -1.15E-01 -7.72E-03 6.59E-02 8.52E-02 9.96E-02 1.08E-01 1.26E-01 ene: 1.46E-01 1.66E-01 1.95E-01 2.14E-01 2.75E-01 2.93E-01 3.33E-01 4.00E-01 ene: 4.59E-01 5.50E-01 6.95E-01 7.65E-01 1.06E+00 2.89E+00 Calling pw_orthon to orthonormalize bands. res: 1.28E+00 1.41E-01 1.39E-01 2.20E-01 2.15E-01 5.54E-02 1.31E-01 4.53E-02 res: 8.45E-02 7.98E-02 2.60E-01 7.58E-02 1.33E-01 1.27E-01 3.64E-02 1.08E-01 res: 1.13E-01 1.69E-01 6.63E-02 1.28E-01 1.06E-01 1.22E-01 8.83E-02 1.68E-01 res: 9.81E-02 1.46E-01 1.39E-01 1.53E-01 1.25E-01 4.86E-01 Performing subspace diagonalization. ene: -1.99E+00 -1.15E+00 -1.14E+00 -1.12E+00 -9.32E-01 -3.67E-01 -3.63E-01 -3.57E-01 ene: -3.16E-01 -3.05E-01 -2.92E-01 3.37E-02 5.90E-02 7.44E-02 8.03E-02 8.18E-02 ene: 9.90E-02 2.27E-01 2.39E-01 2.52E-01 3.60E-01 3.65E-01 3.73E-01 4.91E-01 ene: 4.98E-01 5.14E-01 5.80E-01 5.99E-01 6.47E-01 7.14E-01 Calling pw_orthon to orthonormalize bands. res: 1.47E-02 2.13E-04 7.56E-04 3.20E-03 3.92E-03 1.51E-04 3.74E-04 1.51E-03 res: 9.93E-05 1.48E-03 1.86E-03 3.82E-04 2.37E-04 9.68E-04 3.29E-04 5.80E-04 res: 2.27E-03 6.08E-04 2.02E-03 3.64E-03 7.83E-04 1.42E-03 2.57E-03 3.35E-04 res: 1.13E-03 2.76E-03 9.57E-03 1.95E-02 1.68E-02 2.52E-02 Performing subspace diagonalization. ene: -2.10E+00 -1.15E+00 -1.15E+00 -1.15E+00 -9.63E-01 -3.70E-01 -3.70E-01 -3.70E-01 ene: -3.19E-01 -3.19E-01 -3.19E-01 2.76E-02 5.44E-02 5.45E-02 7.59E-02 7.60E-02 ene: 7.65E-02 2.19E-01 2.19E-01 2.20E-01 3.50E-01 3.50E-01 3.51E-01 4.84E-01 ene: 4.85E-01 4.87E-01 4.97E-01 5.07E-01 5.98E-01 6.05E-01 Calling pw_orthon to orthonormalize bands. res: 5.29E-05 4.31E-07 2.72E-06 1.32E-05 7.20E-06 2.56E-06 6.13E-07 2.95E-06 res: 1.26E-06 2.78E-06 3.43E-06 3.12E-06 1.09E-06 2.84E-06 1.21E-06 5.52E-07 res: 1.40E-05 2.61E-06 1.72E-05 5.38E-05 4.20E-06 1.10E-05 3.99E-05 1.24E-05 res: 5.71E-05 1.17E-04 2.41E-04 2.29E-03 9.78E-04 1.31E-03 Performing subspace diagonalization. ene: -2.10E+00 -1.15E+00 -1.15E+00 -1.15E+00 -9.64E-01 -3.70E-01 -3.70E-01 -3.70E-01 ene: -3.19E-01 -3.19E-01 -3.19E-01 2.74E-02 5.44E-02 5.44E-02 7.57E-02 7.60E-02 ene: 7.60E-02 2.19E-01 2.19E-01 2.19E-01 3.50E-01 3.50E-01 3.50E-01 4.84E-01 ene: 4.84E-01 4.84E-01 4.95E-01 4.95E-01 5.91E-01 5.99E-01 Calling pw_orthon to orthonormalize bands. res: 1.33E-07 8.97E-10 2.27E-09 2.36E-08 1.25E-08 3.29E-09 3.76E-10 1.56E-09 res: 1.05E-09 3.12E-09 9.33E-10 1.31E-09 4.70E-10 1.78E-09 2.96E-09 4.44E-10 res: 5.34E-09 3.77E-09 1.82E-07 5.54E-08 3.80E-08 6.38E-09 9.78E-08 1.90E-06 res: 7.22E-07 1.99E-06 5.57E-06 7.65E-05 6.94E-06 2.98E-03 Performing subspace diagonalization. ene: -2.10E+00 -1.15E+00 -1.15E+00 -1.15E+00 -9.64E-01 -3.70E-01 -3.70E-01 -3.70E-01 ene: -3.19E-01 -3.19E-01 -3.19E-01 2.74E-02 5.44E-02 5.44E-02 7.57E-02 7.60E-02 ene: 7.60E-02 2.19E-01 2.19E-01 2.19E-01 3.50E-01 3.50E-01 3.50E-01 4.84E-01 ene: 4.84E-01 4.84E-01 4.95E-01 4.95E-01 5.91E-01 5.94E-01 Calling pw_orthon to orthonormalize bands. res: 1.75E-10 1.87E-12 3.69E-12 1.80E-11 9.51E-12 2.51E-12 4.14E-13 1.10E-12 res: 6.75E-13 2.14E-12 6.01E-13 7.67E-13 7.78E-13 1.17E-12 1.99E-12 2.45E-13 res: 3.33E-12 2.46E-11 5.80E-10 6.21E-10 1.16E-10 3.84E-11 5.17E-10 1.16E-08 res: 2.06E-08 2.03E-08 5.27E-07 1.30E-06 2.47E-07 2.03E-04 Performing subspace diagonalization. ene: -2.10E+00 -1.15E+00 -1.15E+00 -1.15E+00 -9.64E-01 -3.70E-01 -3.70E-01 -3.70E-01 ene: -3.19E-01 -3.19E-01 -3.19E-01 2.74E-02 5.44E-02 5.44E-02 7.57E-02 7.60E-02 ene: 7.60E-02 2.19E-01 2.19E-01 2.19E-01 3.50E-01 3.50E-01 3.50E-01 4.84E-01 ene: 4.84E-01 4.84E-01 4.95E-01 4.95E-01 5.91E-01 5.92E-01 Calling pw_orthon to orthonormalize bands. res: 5.71E-13 4.18E-13 1.92E-13 3.04E-13 5.75E-13 4.61E-13 1.64E-13 4.30E-13 res: 3.38E-13 7.74E-13 5.99E-13 7.76E-13 3.28E-13 6.80E-13 5.44E-13 3.20E-13 res: 1.49E-13 3.61E-13 6.20E-12 2.45E-12 9.55E-13 4.69E-13 2.86E-12 8.65E-11 res: 1.10E-09 8.37E-10 6.24E-09 1.64E-07 5.96E-09 1.83E-04 Performing subspace diagonalization. ene: -2.10E+00 -1.15E+00 -1.15E+00 -1.15E+00 -9.64E-01 -3.70E-01 -3.70E-01 -3.70E-01 ene: -3.19E-01 -3.19E-01 -3.19E-01 2.74E-02 5.44E-02 5.44E-02 7.57E-02 7.60E-02 ene: 7.60E-02 2.19E-01 2.19E-01 2.19E-01 3.50E-01 3.50E-01 3.50E-01 4.84E-01 ene: 4.84E-01 4.84E-01 4.95E-01 4.95E-01 5.91E-01 5.91E-01 Calling pw_orthon to orthonormalize bands. res: 5.71E-13 4.18E-13 1.99E-13 2.96E-13 5.75E-13 4.61E-13 1.63E-13 4.30E-13 res: 3.38E-13 7.73E-13 5.99E-13 7.76E-13 3.28E-13 6.80E-13 5.44E-13 3.16E-13 res: 1.54E-13 1.80E-13 5.49E-13 4.01E-13 9.54E-13 5.27E-13 3.15E-13 2.81E-12 res: 6.40E-12 1.09E-11 9.31E-10 2.44E-09 1.84E-10 4.42E-05 Performing subspace diagonalization. ene: -2.10E+00 -1.15E+00 -1.15E+00 -1.15E+00 -9.64E-01 -3.70E-01 -3.70E-01 -3.70E-01 ene: -3.19E-01 -3.19E-01 -3.19E-01 2.74E-02 5.44E-02 5.44E-02 7.57E-02 7.60E-02 ene: 7.60E-02 2.19E-01 2.19E-01 2.19E-01 3.50E-01 3.50E-01 3.50E-01 4.84E-01 ene: 4.84E-01 4.84E-01 4.95E-01 4.95E-01 5.91E-01 5.91E-01 Calling pw_orthon to orthonormalize bands. res: 5.71E-13 4.18E-13 1.99E-13 2.96E-13 5.75E-13 4.61E-13 1.63E-13 4.30E-13 res: 3.38E-13 7.74E-13 5.99E-13 7.77E-13 3.28E-13 6.81E-13 5.43E-13 3.16E-13 res: 1.54E-13 2.12E-13 5.17E-13 4.01E-13 9.53E-13 5.26E-13 3.15E-13 7.56E-13 res: 4.00E-13 5.47E-13 1.38E-11 3.34E-10 1.14E-11 4.58E-05 Performing subspace diagonalization. ene: -2.10E+00 -1.15E+00 -1.15E+00 -1.15E+00 -9.64E-01 -3.70E-01 -3.70E-01 -3.70E-01 ene: -3.19E-01 -3.19E-01 -3.19E-01 2.74E-02 5.44E-02 5.44E-02 7.57E-02 7.60E-02 ene: 7.60E-02 2.19E-01 2.19E-01 2.19E-01 3.50E-01 3.50E-01 3.50E-01 4.84E-01 ene: 4.84E-01 4.84E-01 4.95E-01 4.95E-01 5.91E-01 5.91E-01 Calling pw_orthon to orthonormalize bands. res: 5.71E-13 4.18E-13 1.99E-13 2.96E-13 5.75E-13 4.61E-13 1.63E-13 4.30E-13 res: 3.38E-13 7.73E-13 5.99E-13 7.77E-13 3.27E-13 6.81E-13 5.43E-13 3.16E-13 res: 1.54E-13 2.12E-13 5.16E-13 4.01E-13 9.53E-13 5.26E-13 3.15E-13 5.87E-13 res: 5.66E-13 5.46E-13 2.24E-12 5.27E-12 6.07E-13 1.05E-05 Performing subspace diagonalization. ene: -2.10E+00 -1.15E+00 -1.15E+00 -1.15E+00 -9.64E-01 -3.70E-01 -3.70E-01 -3.70E-01 ene: -3.19E-01 -3.19E-01 -3.19E-01 2.74E-02 5.44E-02 5.44E-02 7.57E-02 7.60E-02 ene: 7.60E-02 2.19E-01 2.19E-01 2.19E-01 3.50E-01 3.50E-01 3.50E-01 4.84E-01 ene: 4.84E-01 4.84E-01 4.95E-01 4.95E-01 5.91E-01 5.91E-01 Calling pw_orthon to orthonormalize bands. res: 5.71E-13 4.18E-13 1.99E-13 2.96E-13 5.75E-13 4.61E-13 1.63E-13 4.30E-13 res: 3.38E-13 7.74E-13 5.99E-13 7.77E-13 3.27E-13 6.81E-13 5.43E-13 3.16E-13 res: 1.54E-13 2.12E-13 5.17E-13 4.01E-13 9.53E-13 5.26E-13 3.15E-13 5.87E-13 res: 5.66E-13 5.46E-13 3.72E-13 7.55E-13 3.51E-13 1.27E-05 Performing subspace diagonalization. ene: -2.10E+00 -1.15E+00 -1.15E+00 -1.15E+00 -9.64E-01 -3.70E-01 -3.70E-01 -3.70E-01 ene: -3.19E-01 -3.19E-01 -3.19E-01 2.74E-02 5.44E-02 5.44E-02 7.57E-02 7.60E-02 ene: 7.60E-02 2.19E-01 2.19E-01 2.19E-01 3.50E-01 3.50E-01 3.50E-01 4.84E-01 ene: 4.84E-01 4.84E-01 4.95E-01 4.95E-01 5.91E-01 5.91E-01 Calling pw_orthon to orthonormalize bands. eigenvalues (hartree) for 30 bands after 11 non-SCF iterations with 4 CG line minimizations -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 mean kinetic energy (hartree) for 30 bands after 11 non-SCF iterations with 4 CG line minimizations 1.0666E+00 7.6925E-01 7.6925E-01 7.6925E-01 9.4498E-01 8.3137E-01 8.3273E-01 8.3273E-01 1.0168E+00 1.0168E+00 1.0181E+00 1.0608E+00 1.1343E+00 1.1343E+00 1.0242E+00 1.0254E+00 1.0254E+00 1.4826E+00 1.4826E+00 1.4840E+00 8.9803E-01 8.9807E-01 8.9807E-01 9.7524E-01 9.7524E-01 9.7279E-01 1.1099E+00 1.1099E+00 1.1172E+00 1.1177E+00 non-scf iterations; kpt # 5 , k= ( 0.47778 0.47778 0.47778 ), band residuals: res: 1.85E+00 1.85E+00 2.00E+00 1.94E+00 1.40E+00 1.11E+00 5.77E-01 7.75E-01 res: 4.68E-01 4.63E-01 7.72E-01 5.43E-01 8.34E-01 4.69E-01 5.26E-01 4.86E-01 res: 8.00E-01 5.38E-01 5.80E-01 6.07E-01 1.25E+00 7.14E-01 6.93E-01 5.70E-01 res: 1.71E+00 6.09E-01 1.25E+00 9.14E-01 7.16E-01 7.65E-01 Performing subspace diagonalization. ene: -2.13E+00 -9.68E-01 -9.17E-01 -8.39E-01 -6.97E-01 -2.55E-01 -2.52E-01 -2.04E-01 ene: -1.53E-01 -1.14E-01 -1.28E-02 6.60E-02 8.58E-02 1.03E-01 1.08E-01 1.25E-01 ene: 1.45E-01 1.66E-01 1.94E-01 2.14E-01 2.75E-01 2.93E-01 3.46E-01 3.93E-01 ene: 4.60E-01 5.48E-01 7.04E-01 7.66E-01 1.05E+00 2.86E+00 Calling pw_orthon to orthonormalize bands. res: 1.31E+00 1.38E-01 1.40E-01 2.10E-01 2.34E-01 1.23E-01 7.80E-02 4.55E-02 res: 7.74E-02 7.96E-02 2.56E-01 7.64E-02 1.12E-01 1.57E-01 3.47E-02 1.18E-01 res: 1.14E-01 1.64E-01 6.98E-02 1.25E-01 1.05E-01 1.12E-01 8.24E-02 1.64E-01 res: 8.78E-02 1.59E-01 1.43E-01 1.44E-01 1.20E-01 4.78E-01 Performing subspace diagonalization. ene: -1.99E+00 -1.15E+00 -1.14E+00 -1.12E+00 -9.31E-01 -3.67E-01 -3.64E-01 -3.57E-01 ene: -3.16E-01 -3.04E-01 -2.95E-01 3.38E-02 5.87E-02 7.46E-02 8.06E-02 8.20E-02 ene: 9.87E-02 2.27E-01 2.38E-01 2.53E-01 3.59E-01 3.63E-01 3.72E-01 4.91E-01 ene: 4.99E-01 5.15E-01 5.82E-01 5.98E-01 6.39E-01 7.20E-01 Calling pw_orthon to orthonormalize bands. res: 1.46E-02 1.96E-04 8.63E-04 2.83E-03 4.36E-03 1.47E-04 3.38E-04 1.54E-03 res: 9.58E-05 1.48E-03 1.53E-03 3.96E-04 1.90E-04 9.35E-04 3.39E-04 7.00E-04 res: 2.24E-03 5.78E-04 1.94E-03 3.67E-03 8.01E-04 1.26E-03 2.34E-03 3.11E-04 res: 1.23E-03 2.80E-03 9.54E-03 1.62E-02 1.54E-02 2.53E-02 Performing subspace diagonalization. ene: -2.10E+00 -1.15E+00 -1.15E+00 -1.15E+00 -9.63E-01 -3.70E-01 -3.70E-01 -3.70E-01 ene: -3.19E-01 -3.19E-01 -3.18E-01 2.78E-02 5.45E-02 5.46E-02 7.57E-02 7.61E-02 ene: 7.65E-02 2.19E-01 2.19E-01 2.20E-01 3.50E-01 3.50E-01 3.51E-01 4.84E-01 ene: 4.85E-01 4.87E-01 4.98E-01 5.05E-01 5.94E-01 6.07E-01 Calling pw_orthon to orthonormalize bands. res: 5.31E-05 3.75E-07 2.13E-06 1.13E-05 8.10E-06 3.21E-06 2.20E-07 2.62E-06 res: 1.38E-06 3.42E-06 2.10E-06 2.95E-06 8.15E-07 3.23E-06 2.09E-06 3.07E-07 res: 1.08E-05 2.51E-06 1.44E-05 5.37E-05 2.73E-06 1.11E-05 3.13E-05 1.59E-05 res: 7.17E-05 1.20E-04 3.07E-04 2.79E-03 6.30E-04 1.18E-03 Performing subspace diagonalization. ene: -2.10E+00 -1.15E+00 -1.15E+00 -1.15E+00 -9.64E-01 -3.71E-01 -3.70E-01 -3.70E-01 ene: -3.19E-01 -3.19E-01 -3.18E-01 2.77E-02 5.45E-02 5.45E-02 7.56E-02 7.61E-02 ene: 7.61E-02 2.19E-01 2.19E-01 2.19E-01 3.50E-01 3.50E-01 3.50E-01 4.84E-01 ene: 4.84E-01 4.84E-01 4.95E-01 4.95E-01 5.91E-01 6.00E-01 Calling pw_orthon to orthonormalize bands. res: 1.34E-07 1.28E-09 1.62E-09 1.99E-08 1.24E-08 3.02E-09 2.01E-10 1.27E-09 res: 9.85E-10 2.36E-09 7.54E-10 1.26E-09 3.05E-10 1.80E-09 1.87E-09 1.50E-10 res: 3.76E-09 2.46E-09 1.47E-07 2.92E-08 3.54E-08 4.25E-09 7.28E-08 1.08E-06 res: 1.39E-06 1.23E-06 1.17E-05 4.63E-05 3.23E-06 2.73E-03 Performing subspace diagonalization. ene: -2.10E+00 -1.15E+00 -1.15E+00 -1.15E+00 -9.64E-01 -3.71E-01 -3.70E-01 -3.70E-01 ene: -3.19E-01 -3.19E-01 -3.18E-01 2.77E-02 5.45E-02 5.45E-02 7.56E-02 7.61E-02 ene: 7.61E-02 2.19E-01 2.19E-01 2.19E-01 3.50E-01 3.50E-01 3.50E-01 4.84E-01 ene: 4.84E-01 4.84E-01 4.95E-01 4.95E-01 5.90E-01 5.96E-01 Calling pw_orthon to orthonormalize bands. res: 1.69E-10 4.56E-12 2.76E-12 1.38E-11 1.02E-11 2.68E-12 6.04E-13 8.41E-13 res: 5.89E-13 1.78E-12 6.02E-13 1.63E-12 5.50E-13 1.72E-12 1.25E-12 4.33E-13 res: 3.21E-12 1.04E-11 4.74E-10 2.58E-10 1.14E-10 1.51E-11 4.30E-10 8.91E-09 res: 9.74E-08 2.75E-08 8.28E-07 2.37E-06 1.80E-07 2.97E-04 Performing subspace diagonalization. ene: -2.10E+00 -1.15E+00 -1.15E+00 -1.15E+00 -9.64E-01 -3.71E-01 -3.70E-01 -3.70E-01 ene: -3.19E-01 -3.19E-01 -3.18E-01 2.77E-02 5.45E-02 5.45E-02 7.56E-02 7.61E-02 ene: 7.61E-02 2.19E-01 2.19E-01 2.19E-01 3.50E-01 3.50E-01 3.50E-01 4.84E-01 ene: 4.84E-01 4.84E-01 4.95E-01 4.95E-01 5.90E-01 5.92E-01 Calling pw_orthon to orthonormalize bands. res: 5.45E-13 9.06E-13 7.87E-13 6.61E-13 5.74E-13 4.62E-13 6.02E-13 8.39E-13 res: 3.23E-13 5.98E-13 6.01E-13 3.00E-13 4.54E-13 4.74E-13 2.87E-13 4.79E-13 res: 8.21E-13 5.88E-13 7.45E-12 8.56E-13 1.04E-12 9.64E-13 2.26E-12 3.17E-10 res: 7.72E-10 1.44E-09 1.94E-08 3.03E-07 2.78E-09 6.29E-04 Performing subspace diagonalization. ene: -2.10E+00 -1.15E+00 -1.15E+00 -1.15E+00 -9.64E-01 -3.71E-01 -3.70E-01 -3.70E-01 ene: -3.19E-01 -3.19E-01 -3.18E-01 2.77E-02 5.45E-02 5.45E-02 7.56E-02 7.61E-02 ene: 7.61E-02 2.19E-01 2.19E-01 2.19E-01 3.50E-01 3.50E-01 3.50E-01 4.84E-01 ene: 4.84E-01 4.84E-01 4.95E-01 4.95E-01 5.90E-01 5.91E-01 Calling pw_orthon to orthonormalize bands. res: 5.45E-13 9.06E-13 7.93E-13 6.55E-13 5.74E-13 4.62E-13 6.01E-13 8.39E-13 res: 3.23E-13 5.98E-13 6.01E-13 2.99E-13 4.53E-13 4.74E-13 2.88E-13 4.78E-13 res: 8.19E-13 7.60E-13 2.36E-13 8.55E-13 4.41E-13 9.41E-13 2.84E-13 4.33E-12 res: 6.80E-11 3.77E-11 3.15E-09 8.73E-09 1.66E-10 5.58E-05 Performing subspace diagonalization. ene: -2.10E+00 -1.15E+00 -1.15E+00 -1.15E+00 -9.64E-01 -3.71E-01 -3.70E-01 -3.70E-01 ene: -3.19E-01 -3.19E-01 -3.18E-01 2.77E-02 5.45E-02 5.45E-02 7.56E-02 7.61E-02 ene: 7.61E-02 2.19E-01 2.19E-01 2.19E-01 3.50E-01 3.50E-01 3.50E-01 4.84E-01 ene: 4.84E-01 4.84E-01 4.95E-01 4.95E-01 5.90E-01 5.91E-01 Calling pw_orthon to orthonormalize bands. res: 5.45E-13 9.06E-13 7.93E-13 6.55E-13 5.74E-13 4.62E-13 6.02E-13 8.39E-13 res: 3.22E-13 5.98E-13 6.01E-13 2.99E-13 4.53E-13 4.74E-13 2.87E-13 4.78E-13 res: 8.18E-13 7.87E-13 2.10E-13 8.55E-13 4.40E-13 9.44E-13 2.82E-13 5.13E-13 res: 6.15E-13 1.69E-12 6.69E-11 1.10E-09 4.39E-12 1.16E-04 Performing subspace diagonalization. ene: -2.10E+00 -1.15E+00 -1.15E+00 -1.15E+00 -9.64E-01 -3.71E-01 -3.70E-01 -3.70E-01 ene: -3.19E-01 -3.19E-01 -3.18E-01 2.77E-02 5.45E-02 5.45E-02 7.56E-02 7.61E-02 ene: 7.61E-02 2.19E-01 2.19E-01 2.19E-01 3.50E-01 3.50E-01 3.50E-01 4.84E-01 ene: 4.84E-01 4.84E-01 4.95E-01 4.95E-01 5.90E-01 5.91E-01 Calling pw_orthon to orthonormalize bands. res: 5.46E-13 9.06E-13 7.93E-13 6.55E-13 5.74E-13 4.62E-13 6.01E-13 8.39E-13 res: 3.22E-13 5.98E-13 6.01E-13 2.99E-13 4.54E-13 4.75E-13 2.87E-13 4.78E-13 res: 8.17E-13 7.87E-13 2.10E-13 8.57E-13 4.40E-13 9.43E-13 2.82E-13 4.28E-13 res: 6.97E-13 2.15E-13 1.16E-11 2.95E-11 2.58E-13 1.17E-05 Performing subspace diagonalization. ene: -2.10E+00 -1.15E+00 -1.15E+00 -1.15E+00 -9.64E-01 -3.71E-01 -3.70E-01 -3.70E-01 ene: -3.19E-01 -3.19E-01 -3.18E-01 2.77E-02 5.45E-02 5.45E-02 7.56E-02 7.61E-02 ene: 7.61E-02 2.19E-01 2.19E-01 2.19E-01 3.50E-01 3.50E-01 3.50E-01 4.84E-01 ene: 4.84E-01 4.84E-01 4.95E-01 4.95E-01 5.90E-01 5.91E-01 Calling pw_orthon to orthonormalize bands. res: 5.46E-13 9.06E-13 7.93E-13 6.55E-13 5.74E-13 4.62E-13 6.02E-13 8.39E-13 res: 3.22E-13 5.98E-13 6.01E-13 2.99E-13 4.54E-13 4.75E-13 2.87E-13 4.78E-13 res: 8.16E-13 7.87E-13 2.10E-13 8.57E-13 4.40E-13 9.43E-13 2.82E-13 4.28E-13 res: 6.97E-13 2.14E-13 4.03E-13 3.82E-12 1.43E-13 2.54E-05 Performing subspace diagonalization. ene: -2.10E+00 -1.15E+00 -1.15E+00 -1.15E+00 -9.64E-01 -3.71E-01 -3.70E-01 -3.70E-01 ene: -3.19E-01 -3.19E-01 -3.18E-01 2.77E-02 5.45E-02 5.45E-02 7.56E-02 7.61E-02 ene: 7.61E-02 2.19E-01 2.19E-01 2.19E-01 3.50E-01 3.50E-01 3.50E-01 4.84E-01 ene: 4.84E-01 4.84E-01 4.95E-01 4.95E-01 5.90E-01 5.90E-01 Calling pw_orthon to orthonormalize bands. res: 5.46E-13 9.06E-13 7.93E-13 6.55E-13 5.74E-13 4.62E-13 6.02E-13 8.39E-13 res: 3.22E-13 5.98E-13 6.01E-13 2.99E-13 4.54E-13 4.75E-13 2.88E-13 4.78E-13 res: 8.16E-13 7.87E-13 2.10E-13 8.58E-13 4.40E-13 9.43E-13 2.82E-13 4.28E-13 res: 6.97E-13 2.14E-13 6.13E-13 8.55E-13 1.83E-13 2.64E-06 Performing subspace diagonalization. ene: -2.10E+00 -1.15E+00 -1.15E+00 -1.15E+00 -9.64E-01 -3.71E-01 -3.70E-01 -3.70E-01 ene: -3.19E-01 -3.19E-01 -3.18E-01 2.77E-02 5.45E-02 5.45E-02 7.56E-02 7.61E-02 ene: 7.61E-02 2.19E-01 2.19E-01 2.19E-01 3.50E-01 3.50E-01 3.50E-01 4.84E-01 ene: 4.84E-01 4.84E-01 4.95E-01 4.95E-01 5.90E-01 5.90E-01 Calling pw_orthon to orthonormalize bands. eigenvalues (hartree) for 30 bands after 12 non-SCF iterations with 4 CG line minimizations -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 mean kinetic energy (hartree) for 30 bands after 12 non-SCF iterations with 4 CG line minimizations 1.0666E+00 7.6926E-01 7.6926E-01 7.6926E-01 9.4494E-01 8.3021E-01 8.3259E-01 8.3259E-01 1.0173E+00 1.0173E+00 1.0196E+00 1.0613E+00 1.1343E+00 1.1343E+00 1.0231E+00 1.0253E+00 1.0253E+00 1.4810E+00 1.4810E+00 1.4835E+00 8.9783E-01 8.9790E-01 8.9790E-01 9.7809E-01 9.7809E-01 9.7351E-01 1.1083E+00 1.1083E+00 1.1175E+00 1.1175E+00 non-scf iterations; kpt # 6 , k= ( 0.47222 0.47222 0.47222 ), band residuals: res: 1.66E+00 1.65E+00 1.68E+00 1.91E+00 1.54E+00 1.60E+00 1.07E+00 7.73E-01 res: 7.22E-01 5.48E-01 7.44E-01 5.95E-01 6.51E-01 6.75E-01 8.24E-01 7.10E-01 res: 4.62E-01 8.09E-01 8.52E-01 7.46E-01 5.36E-01 8.08E-01 4.77E-01 3.97E-01 res: 4.42E-01 9.33E-01 5.20E-01 8.11E-01 7.93E-01 7.59E-01 Performing subspace diagonalization. ene: -1.86E+00 -1.02E+00 -9.26E-01 -7.99E-01 -7.12E-01 -3.14E-01 -2.68E-01 -2.49E-01 ene: -2.00E-01 -1.41E-01 -9.22E-02 6.40E-02 7.22E-02 9.53E-02 1.15E-01 1.41E-01 ene: 2.18E-01 2.26E-01 2.61E-01 2.76E-01 3.23E-01 3.60E-01 4.10E-01 4.39E-01 ene: 5.00E-01 5.79E-01 7.21E-01 8.02E-01 1.02E+00 2.53E+00 Calling pw_orthon to orthonormalize bands. res: 1.25E-01 2.21E-01 1.28E-01 1.68E-01 1.56E-01 9.10E-02 2.74E-02 3.46E-02 res: 3.99E-02 5.94E-02 1.15E-01 4.65E-02 8.46E-02 5.30E-02 3.81E-02 7.31E-02 res: 1.62E-01 7.58E-02 6.02E-02 1.38E-01 8.15E-02 1.02E-01 6.65E-02 7.69E-02 res: 7.05E-02 1.11E-01 6.08E-02 8.81E-02 1.02E-01 1.86E-01 Performing subspace diagonalization. ene: -2.09E+00 -1.15E+00 -1.14E+00 -1.12E+00 -9.50E-01 -3.69E-01 -3.63E-01 -3.47E-01 ene: -3.16E-01 -3.13E-01 -3.03E-01 3.37E-02 5.86E-02 6.24E-02 7.75E-02 8.51E-02 ene: 1.00E-01 2.24E-01 2.26E-01 2.36E-01 3.54E-01 3.57E-01 3.68E-01 4.92E-01 ene: 4.99E-01 5.08E-01 5.35E-01 5.71E-01 6.19E-01 6.36E-01 Calling pw_orthon to orthonormalize bands. res: 6.03E-04 1.70E-04 4.18E-04 2.87E-03 1.26E-03 4.90E-05 3.84E-04 2.93E-03 res: 1.16E-04 3.94E-04 1.89E-03 3.33E-04 2.00E-04 4.32E-04 5.62E-05 4.34E-04 res: 2.73E-03 2.13E-04 5.19E-04 1.33E-03 1.17E-04 2.11E-04 1.43E-03 3.55E-04 res: 9.66E-04 1.34E-03 4.60E-03 9.09E-03 6.09E-03 6.12E-03 Performing subspace diagonalization. ene: -2.10E+00 -1.15E+00 -1.15E+00 -1.15E+00 -9.64E-01 -3.71E-01 -3.70E-01 -3.70E-01 ene: -3.19E-01 -3.19E-01 -3.18E-01 2.80E-02 5.47E-02 5.47E-02 7.55E-02 7.62E-02 ene: 7.63E-02 2.18E-01 2.18E-01 2.19E-01 3.50E-01 3.50E-01 3.50E-01 4.85E-01 ene: 4.85E-01 4.85E-01 4.96E-01 5.00E-01 5.92E-01 6.03E-01 Calling pw_orthon to orthonormalize bands. res: 2.11E-06 4.55E-07 1.17E-06 9.61E-06 1.69E-06 4.06E-07 2.92E-07 3.91E-06 res: 1.29E-07 1.07E-06 2.80E-07 1.21E-06 3.32E-07 1.97E-06 1.46E-06 4.90E-07 res: 3.45E-06 6.84E-07 3.24E-06 6.13E-06 3.53E-07 1.10E-06 7.57E-06 1.78E-05 res: 1.61E-05 5.96E-05 9.33E-05 1.13E-03 2.52E-04 1.09E-03 Performing subspace diagonalization. ene: -2.10E+00 -1.15E+00 -1.15E+00 -1.15E+00 -9.64E-01 -3.71E-01 -3.70E-01 -3.70E-01 ene: -3.19E-01 -3.19E-01 -3.18E-01 2.80E-02 5.47E-02 5.47E-02 7.54E-02 7.62E-02 ene: 7.62E-02 2.18E-01 2.18E-01 2.19E-01 3.50E-01 3.50E-01 3.50E-01 4.84E-01 ene: 4.84E-01 4.85E-01 4.95E-01 4.95E-01 5.90E-01 6.00E-01 Calling pw_orthon to orthonormalize bands. res: 2.89E-09 3.01E-09 5.94E-10 1.11E-08 2.17E-09 3.16E-10 1.98E-10 2.87E-09 res: 6.49E-11 7.79E-10 1.34E-10 5.88E-10 1.39E-10 9.72E-10 9.21E-10 1.03E-10 res: 1.71E-09 3.09E-09 8.62E-09 1.67E-08 9.91E-09 1.81E-09 2.02E-08 2.18E-07 res: 2.42E-06 3.31E-07 3.03E-06 7.39E-06 1.71E-06 1.27E-03 Performing subspace diagonalization. ene: -2.10E+00 -1.15E+00 -1.15E+00 -1.15E+00 -9.64E-01 -3.71E-01 -3.70E-01 -3.70E-01 ene: -3.19E-01 -3.19E-01 -3.18E-01 2.80E-02 5.47E-02 5.47E-02 7.54E-02 7.62E-02 ene: 7.62E-02 2.18E-01 2.18E-01 2.19E-01 3.50E-01 3.50E-01 3.50E-01 4.84E-01 ene: 4.84E-01 4.85E-01 4.95E-01 4.95E-01 5.90E-01 5.97E-01 Calling pw_orthon to orthonormalize bands. res: 8.61E-12 5.55E-12 1.42E-12 1.41E-11 2.20E-12 8.58E-13 4.72E-13 2.24E-12 res: 2.51E-13 3.84E-13 3.12E-13 5.48E-13 4.73E-13 1.24E-12 1.11E-12 5.52E-13 res: 1.57E-12 1.28E-11 7.10E-11 6.84E-11 2.91E-11 9.39E-12 8.56E-11 1.41E-08 res: 1.68E-08 2.10E-08 5.82E-08 9.39E-07 1.20E-07 6.77E-04 Performing subspace diagonalization. ene: -2.10E+00 -1.15E+00 -1.15E+00 -1.15E+00 -9.64E-01 -3.71E-01 -3.70E-01 -3.70E-01 ene: -3.19E-01 -3.19E-01 -3.18E-01 2.80E-02 5.47E-02 5.47E-02 7.54E-02 7.62E-02 ene: 7.62E-02 2.18E-01 2.18E-01 2.19E-01 3.50E-01 3.50E-01 3.50E-01 4.84E-01 ene: 4.84E-01 4.85E-01 4.95E-01 4.95E-01 5.90E-01 5.94E-01 Calling pw_orthon to orthonormalize bands. res: 3.91E-13 2.75E-13 3.84E-13 6.98E-13 3.93E-13 8.57E-13 4.67E-13 4.89E-13 res: 3.00E-13 3.33E-13 3.11E-13 5.46E-13 4.65E-13 3.48E-13 2.69E-13 5.60E-13 res: 4.23E-13 5.83E-13 2.45E-13 6.49E-13 9.27E-13 7.87E-13 4.45E-13 9.76E-11 res: 1.19E-09 1.66E-10 5.14E-09 1.22E-08 1.18E-09 6.50E-04 Performing subspace diagonalization. ene: -2.10E+00 -1.15E+00 -1.15E+00 -1.15E+00 -9.64E-01 -3.71E-01 -3.70E-01 -3.70E-01 ene: -3.19E-01 -3.19E-01 -3.18E-01 2.80E-02 5.47E-02 5.47E-02 7.54E-02 7.62E-02 ene: 7.62E-02 2.18E-01 2.18E-01 2.19E-01 3.50E-01 3.50E-01 3.50E-01 4.84E-01 ene: 4.84E-01 4.85E-01 4.95E-01 4.95E-01 5.90E-01 5.93E-01 Calling pw_orthon to orthonormalize bands. res: 3.90E-13 2.75E-13 3.83E-13 6.99E-13 3.92E-13 8.57E-13 4.67E-13 4.89E-13 res: 3.00E-13 3.32E-13 3.11E-13 5.44E-13 4.63E-13 3.48E-13 2.69E-13 5.60E-13 res: 4.21E-13 2.70E-13 5.55E-13 6.41E-13 9.21E-13 4.12E-13 8.15E-13 5.68E-12 res: 6.34E-12 1.27E-11 1.04E-10 2.06E-09 9.15E-11 2.44E-04 Performing subspace diagonalization. ene: -2.10E+00 -1.15E+00 -1.15E+00 -1.15E+00 -9.64E-01 -3.71E-01 -3.70E-01 -3.70E-01 ene: -3.19E-01 -3.19E-01 -3.18E-01 2.80E-02 5.47E-02 5.47E-02 7.54E-02 7.62E-02 ene: 7.62E-02 2.18E-01 2.18E-01 2.19E-01 3.50E-01 3.50E-01 3.50E-01 4.84E-01 ene: 4.84E-01 4.85E-01 4.95E-01 4.95E-01 5.90E-01 5.92E-01 Calling pw_orthon to orthonormalize bands. res: 3.90E-13 2.75E-13 3.83E-13 6.99E-13 3.92E-13 8.57E-13 4.67E-13 4.88E-13 res: 3.00E-13 3.32E-13 3.11E-13 5.44E-13 4.63E-13 3.48E-13 2.69E-13 5.60E-13 res: 4.21E-13 2.70E-13 5.55E-13 6.42E-13 9.20E-13 4.12E-13 8.15E-13 8.57E-13 res: 4.46E-13 6.15E-13 1.19E-11 3.01E-11 1.21E-12 2.31E-04 Performing subspace diagonalization. ene: -2.10E+00 -1.15E+00 -1.15E+00 -1.15E+00 -9.64E-01 -3.71E-01 -3.70E-01 -3.70E-01 ene: -3.19E-01 -3.19E-01 -3.18E-01 2.80E-02 5.47E-02 5.47E-02 7.54E-02 7.62E-02 ene: 7.62E-02 2.18E-01 2.18E-01 2.19E-01 3.50E-01 3.50E-01 3.50E-01 4.84E-01 ene: 4.84E-01 4.85E-01 4.95E-01 4.95E-01 5.90E-01 5.91E-01 Calling pw_orthon to orthonormalize bands. res: 3.90E-13 2.75E-13 3.83E-13 6.99E-13 3.92E-13 8.57E-13 4.67E-13 4.88E-13 res: 3.00E-13 3.32E-13 3.11E-13 5.43E-13 4.62E-13 3.48E-13 2.69E-13 5.60E-13 res: 4.20E-13 2.71E-13 5.56E-13 6.41E-13 9.19E-13 4.12E-13 8.16E-13 6.44E-13 res: 6.52E-13 6.15E-13 3.09E-13 5.34E-12 3.76E-13 7.73E-05 Performing subspace diagonalization. ene: -2.10E+00 -1.15E+00 -1.15E+00 -1.15E+00 -9.64E-01 -3.71E-01 -3.70E-01 -3.70E-01 ene: -3.19E-01 -3.19E-01 -3.18E-01 2.80E-02 5.47E-02 5.47E-02 7.54E-02 7.62E-02 ene: 7.62E-02 2.18E-01 2.18E-01 2.19E-01 3.50E-01 3.50E-01 3.50E-01 4.84E-01 ene: 4.84E-01 4.85E-01 4.95E-01 4.95E-01 5.90E-01 5.91E-01 Calling pw_orthon to orthonormalize bands. res: 3.90E-13 2.75E-13 3.83E-13 6.99E-13 3.92E-13 8.57E-13 4.67E-13 4.88E-13 res: 3.00E-13 3.32E-13 3.11E-13 5.43E-13 4.62E-13 3.48E-13 2.69E-13 5.60E-13 res: 4.21E-13 2.71E-13 5.56E-13 6.42E-13 9.19E-13 4.12E-13 8.16E-13 6.44E-13 res: 6.52E-13 6.15E-13 5.46E-13 7.54E-13 4.26E-13 7.81E-05 Performing subspace diagonalization. ene: -2.10E+00 -1.15E+00 -1.15E+00 -1.15E+00 -9.64E-01 -3.71E-01 -3.70E-01 -3.70E-01 ene: -3.19E-01 -3.19E-01 -3.18E-01 2.80E-02 5.47E-02 5.47E-02 7.54E-02 7.62E-02 ene: 7.62E-02 2.18E-01 2.18E-01 2.19E-01 3.50E-01 3.50E-01 3.50E-01 4.84E-01 ene: 4.84E-01 4.85E-01 4.95E-01 4.95E-01 5.90E-01 5.90E-01 Calling pw_orthon to orthonormalize bands. eigenvalues (hartree) for 30 bands after 11 non-SCF iterations with 4 CG line minimizations -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 mean kinetic energy (hartree) for 30 bands after 11 non-SCF iterations with 4 CG line minimizations 1.0666E+00 7.6927E-01 7.6927E-01 7.6927E-01 9.4489E-01 8.2874E-01 8.3242E-01 8.3242E-01 1.0179E+00 1.0179E+00 1.0215E+00 1.0619E+00 1.1344E+00 1.1344E+00 1.0217E+00 1.0251E+00 1.0251E+00 1.4791E+00 1.4791E+00 1.4829E+00 8.9758E-01 8.9769E-01 8.9769E-01 9.8205E-01 9.8205E-01 9.7442E-01 1.1059E+00 1.1059E+00 1.1178E+00 1.1183E+00 non-scf iterations; kpt # 7 , k= ( 0.46667 0.46667 0.46667 ), band residuals: res: 1.74E+00 1.72E+00 1.93E+00 2.46E+00 6.82E-01 9.29E-01 8.10E-01 9.58E-01 res: 1.06E+00 8.65E-01 8.40E-01 8.82E-01 5.80E-01 4.76E-01 5.14E-01 4.95E-01 res: 6.83E-01 9.68E-01 6.43E-01 3.55E-01 6.19E-01 5.39E-01 5.69E-01 8.46E-01 res: 5.56E-01 7.50E-01 5.60E-01 5.86E-01 6.73E-01 7.06E-01 Performing subspace diagonalization. ene: -1.89E+00 -9.64E-01 -9.45E-01 -8.39E-01 -6.83E-01 -2.76E-01 -2.46E-01 -2.32E-01 ene: -1.74E-01 -1.24E-01 -9.39E-02 8.69E-02 9.67E-02 1.08E-01 1.34E-01 1.52E-01 ene: 1.86E-01 1.97E-01 2.34E-01 2.62E-01 3.01E-01 3.56E-01 3.76E-01 4.19E-01 ene: 4.75E-01 5.17E-01 6.15E-01 7.52E-01 1.26E+00 2.83E+00 Calling pw_orthon to orthonormalize bands. res: 3.52E-01 1.58E-01 9.15E-02 2.46E-01 1.72E-01 4.28E-02 1.87E-02 4.08E-02 res: 3.81E-02 4.98E-02 4.90E-02 3.93E-02 3.45E-02 1.32E-02 7.21E-02 4.95E-02 res: 6.49E-02 1.16E-01 1.46E-01 9.93E-02 6.91E-02 7.29E-02 1.16E-01 6.66E-02 res: 7.35E-02 7.10E-02 9.71E-02 7.13E-02 1.05E-01 2.84E-01 Performing subspace diagonalization. ene: -2.08E+00 -1.15E+00 -1.14E+00 -1.10E+00 -9.45E-01 -3.69E-01 -3.67E-01 -3.65E-01 ene: -3.16E-01 -3.13E-01 -3.08E-01 3.39E-02 5.98E-02 6.31E-02 7.77E-02 8.10E-02 ene: 8.45E-02 2.25E-01 2.30E-01 2.38E-01 3.53E-01 3.57E-01 3.62E-01 4.90E-01 ene: 4.95E-01 5.06E-01 5.37E-01 5.58E-01 6.23E-01 6.56E-01 Calling pw_orthon to orthonormalize bands. res: 2.42E-03 1.11E-04 5.20E-04 4.11E-03 1.92E-03 1.15E-04 1.67E-04 3.95E-04 res: 9.66E-05 1.93E-04 1.25E-03 2.45E-04 1.65E-04 5.62E-04 8.25E-05 3.82E-04 res: 5.70E-04 2.66E-04 6.37E-04 1.45E-03 1.51E-04 2.82E-04 9.22E-04 1.45E-04 res: 6.19E-04 1.27E-03 4.70E-03 7.70E-03 5.40E-03 1.42E-02 Performing subspace diagonalization. ene: -2.10E+00 -1.15E+00 -1.15E+00 -1.15E+00 -9.64E-01 -3.72E-01 -3.70E-01 -3.70E-01 ene: -3.19E-01 -3.19E-01 -3.17E-01 2.84E-02 5.49E-02 5.50E-02 7.52E-02 7.63E-02 ene: 7.63E-02 2.18E-01 2.18E-01 2.19E-01 3.50E-01 3.50E-01 3.50E-01 4.85E-01 ene: 4.86E-01 4.86E-01 4.97E-01 4.98E-01 5.92E-01 6.08E-01 Calling pw_orthon to orthonormalize bands. res: 5.49E-06 2.44E-07 1.30E-06 1.05E-05 1.96E-06 1.79E-07 1.36E-07 5.74E-07 res: 1.27E-07 8.63E-07 8.19E-07 5.42E-07 4.00E-07 2.19E-06 2.68E-07 3.45E-07 res: 1.07E-06 7.69E-07 8.55E-06 1.05E-05 5.58E-07 6.03E-07 6.22E-06 1.61E-05 res: 8.16E-05 2.63E-05 1.49E-04 8.30E-04 3.29E-04 2.81E-04 Performing subspace diagonalization. ene: -2.10E+00 -1.15E+00 -1.15E+00 -1.15E+00 -9.64E-01 -3.72E-01 -3.70E-01 -3.70E-01 ene: -3.19E-01 -3.19E-01 -3.17E-01 2.84E-02 5.49E-02 5.49E-02 7.52E-02 7.63E-02 ene: 7.63E-02 2.18E-01 2.18E-01 2.19E-01 3.49E-01 3.50E-01 3.50E-01 4.85E-01 ene: 4.85E-01 4.86E-01 4.94E-01 4.95E-01 5.90E-01 6.06E-01 Calling pw_orthon to orthonormalize bands. res: 1.52E-08 8.98E-09 2.98E-10 5.43E-09 1.83E-09 1.88E-10 1.31E-10 6.51E-10 res: 5.55E-11 6.17E-10 4.97E-10 2.55E-10 1.17E-10 1.54E-09 1.08E-10 1.02E-10 res: 5.73E-10 3.44E-09 3.67E-08 1.93E-08 3.16E-09 1.30E-09 2.10E-08 1.82E-07 res: 6.21E-06 3.00E-07 4.87E-06 1.85E-05 1.59E-06 1.72E-03 Performing subspace diagonalization. ene: -2.10E+00 -1.15E+00 -1.15E+00 -1.15E+00 -9.64E-01 -3.72E-01 -3.70E-01 -3.70E-01 ene: -3.19E-01 -3.19E-01 -3.17E-01 2.84E-02 5.49E-02 5.49E-02 7.52E-02 7.63E-02 ene: 7.63E-02 2.18E-01 2.18E-01 2.19E-01 3.49E-01 3.50E-01 3.50E-01 4.85E-01 ene: 4.85E-01 4.86E-01 4.94E-01 4.94E-01 5.90E-01 6.01E-01 Calling pw_orthon to orthonormalize bands. res: 2.97E-11 1.18E-11 2.17E-13 2.65E-12 2.19E-12 3.63E-13 5.21E-13 3.17E-13 res: 2.93E-13 3.90E-13 2.29E-13 3.73E-13 3.55E-13 5.24E-13 2.31E-13 2.04E-13 res: 1.59E-13 1.01E-11 8.94E-11 3.18E-11 6.72E-12 2.89E-12 2.07E-11 6.09E-09 res: 8.70E-08 2.62E-09 2.20E-07 4.77E-07 5.89E-08 4.31E-04 Performing subspace diagonalization. ene: -2.10E+00 -1.15E+00 -1.15E+00 -1.15E+00 -9.64E-01 -3.72E-01 -3.70E-01 -3.70E-01 ene: -3.19E-01 -3.19E-01 -3.17E-01 2.84E-02 5.49E-02 5.49E-02 7.52E-02 7.63E-02 ene: 7.63E-02 2.18E-01 2.18E-01 2.19E-01 3.49E-01 3.50E-01 3.50E-01 4.85E-01 ene: 4.85E-01 4.86E-01 4.94E-01 4.94E-01 5.90E-01 5.92E-01 Calling pw_orthon to orthonormalize bands. res: 3.61E-13 6.72E-13 2.56E-13 5.22E-13 3.26E-13 3.62E-13 4.71E-13 3.66E-13 res: 4.55E-13 2.26E-13 2.29E-13 3.71E-13 3.12E-13 5.47E-13 2.29E-13 1.71E-13 res: 1.87E-13 2.26E-13 7.22E-13 1.81E-13 5.26E-13 3.51E-13 9.64E-13 6.35E-11 res: 4.09E-09 1.86E-10 1.72E-09 4.50E-08 1.15E-09 6.27E-04 Performing subspace diagonalization. ene: -2.10E+00 -1.15E+00 -1.15E+00 -1.15E+00 -9.64E-01 -3.72E-01 -3.70E-01 -3.70E-01 ene: -3.19E-01 -3.19E-01 -3.17E-01 2.84E-02 5.49E-02 5.49E-02 7.52E-02 7.63E-02 ene: 7.63E-02 2.18E-01 2.18E-01 2.19E-01 3.49E-01 3.50E-01 3.50E-01 4.85E-01 ene: 4.85E-01 4.86E-01 4.94E-01 4.94E-01 5.90E-01 5.91E-01 Calling pw_orthon to orthonormalize bands. res: 3.61E-13 6.71E-13 2.56E-13 5.21E-13 3.25E-13 3.62E-13 4.71E-13 3.65E-13 res: 4.55E-13 2.25E-13 2.29E-13 3.72E-13 3.12E-13 5.47E-13 2.29E-13 1.71E-13 res: 1.86E-13 2.48E-13 7.00E-13 1.80E-13 5.24E-13 3.22E-13 9.89E-13 4.41E-12 res: 4.11E-11 3.89E-12 8.44E-11 3.44E-10 4.45E-11 9.64E-05 Performing subspace diagonalization. ene: -2.10E+00 -1.15E+00 -1.15E+00 -1.15E+00 -9.64E-01 -3.72E-01 -3.70E-01 -3.70E-01 ene: -3.19E-01 -3.19E-01 -3.17E-01 2.84E-02 5.49E-02 5.49E-02 7.52E-02 7.63E-02 ene: 7.63E-02 2.18E-01 2.18E-01 2.19E-01 3.49E-01 3.50E-01 3.50E-01 4.85E-01 ene: 4.85E-01 4.86E-01 4.94E-01 4.94E-01 5.90E-01 5.90E-01 Calling pw_orthon to orthonormalize bands. res: 3.61E-13 6.71E-13 2.56E-13 5.21E-13 3.25E-13 3.62E-13 4.70E-13 3.66E-13 res: 4.55E-13 2.26E-13 2.29E-13 3.72E-13 3.12E-13 5.47E-13 2.29E-13 1.71E-13 res: 1.86E-13 2.48E-13 7.00E-13 1.80E-13 5.23E-13 3.22E-13 9.89E-13 4.71E-13 res: 3.04E-12 8.85E-13 1.51E-12 3.46E-11 1.54E-12 1.33E-04 Performing subspace diagonalization. ene: -2.10E+00 -1.15E+00 -1.15E+00 -1.15E+00 -9.64E-01 -3.72E-01 -3.70E-01 -3.70E-01 ene: -3.19E-01 -3.19E-01 -3.17E-01 2.84E-02 5.49E-02 5.49E-02 7.52E-02 7.63E-02 ene: 7.63E-02 2.18E-01 2.18E-01 2.19E-01 3.49E-01 3.50E-01 3.50E-01 4.85E-01 ene: 4.85E-01 4.86E-01 4.94E-01 4.94E-01 5.90E-01 5.90E-01 Calling pw_orthon to orthonormalize bands. res: 3.61E-13 6.71E-13 2.56E-13 5.21E-13 3.25E-13 3.62E-13 4.70E-13 3.65E-13 res: 4.55E-13 2.25E-13 2.29E-13 3.72E-13 3.12E-13 5.48E-13 2.29E-13 1.71E-13 res: 1.86E-13 2.48E-13 7.00E-13 1.80E-13 5.23E-13 3.22E-13 9.89E-13 4.38E-13 res: 1.19E-13 8.83E-13 7.82E-13 3.18E-13 3.86E-13 1.90E-05 Performing subspace diagonalization. ene: -2.10E+00 -1.15E+00 -1.15E+00 -1.15E+00 -9.64E-01 -3.72E-01 -3.70E-01 -3.70E-01 ene: -3.19E-01 -3.19E-01 -3.17E-01 2.84E-02 5.49E-02 5.49E-02 7.52E-02 7.63E-02 ene: 7.63E-02 2.18E-01 2.18E-01 2.19E-01 3.49E-01 3.50E-01 3.50E-01 4.85E-01 ene: 4.85E-01 4.86E-01 4.94E-01 4.94E-01 5.90E-01 5.90E-01 Calling pw_orthon to orthonormalize bands. eigenvalues (hartree) for 30 bands after 10 non-SCF iterations with 4 CG line minimizations -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 mean kinetic energy (hartree) for 30 bands after 10 non-SCF iterations with 4 CG line minimizations 1.0666E+00 7.6929E-01 7.6929E-01 7.6929E-01 9.4483E-01 8.2700E-01 8.3221E-01 8.3221E-01 1.0187E+00 1.0187E+00 1.0238E+00 1.0627E+00 1.1345E+00 1.1345E+00 1.0200E+00 1.0249E+00 1.0249E+00 1.4767E+00 1.4767E+00 1.4822E+00 8.9727E-01 8.9743E-01 8.9743E-01 9.8738E-01 9.8738E-01 9.7553E-01 1.1023E+00 1.1023E+00 1.1182E+00 1.1184E+00 non-scf iterations; kpt # 8 , k= ( 0.46111 0.46111 0.46111 ), band residuals: res: 1.63E+00 1.77E+00 1.86E+00 1.43E+00 1.51E+00 9.77E-01 6.27E-01 1.35E+00 res: 4.83E-01 6.15E-01 6.18E-01 6.26E-01 7.25E-01 7.60E-01 4.29E-01 7.22E-01 res: 5.74E-01 7.02E-01 5.47E-01 5.12E-01 8.56E-01 4.40E-01 1.19E+00 7.57E-01 res: 5.91E-01 6.82E-01 1.14E+00 5.25E-01 9.99E-01 4.71E-01 Performing subspace diagonalization. ene: -1.87E+00 -9.43E-01 -8.91E-01 -8.18E-01 -6.44E-01 -3.00E-01 -2.45E-01 -1.99E-01 ene: -1.78E-01 -1.53E-01 -1.02E-01 7.07E-02 8.74E-02 1.18E-01 1.42E-01 1.66E-01 ene: 1.87E-01 2.20E-01 2.38E-01 2.65E-01 2.92E-01 3.30E-01 3.68E-01 3.75E-01 ene: 4.99E-01 5.69E-01 6.14E-01 9.00E-01 1.33E+00 2.56E+00 Calling pw_orthon to orthonormalize bands. res: 1.80E-01 1.20E-01 2.01E-01 1.46E-01 1.01E-01 5.76E-02 3.22E-02 3.55E-02 res: 5.92E-02 3.45E-02 8.38E-02 1.45E-02 4.21E-02 2.96E-02 4.73E-02 1.43E-01 res: 1.03E-01 1.25E-01 9.86E-02 9.40E-02 7.29E-02 8.60E-02 9.06E-02 8.36E-02 res: 7.25E-02 1.01E-01 1.19E-01 1.22E-01 9.77E-02 1.54E-01 Performing subspace diagonalization. ene: -2.09E+00 -1.14E+00 -1.14E+00 -1.12E+00 -9.51E-01 -3.67E-01 -3.64E-01 -3.62E-01 ene: -3.15E-01 -3.13E-01 -3.05E-01 3.27E-02 5.80E-02 7.44E-02 7.76E-02 8.52E-02 ene: 9.35E-02 2.22E-01 2.28E-01 2.35E-01 3.56E-01 3.62E-01 3.69E-01 4.93E-01 ene: 4.95E-01 5.00E-01 5.26E-01 5.74E-01 6.35E-01 6.57E-01 Calling pw_orthon to orthonormalize bands. res: 6.99E-04 3.87E-04 5.82E-04 1.99E-03 8.76E-04 2.29E-04 3.21E-04 6.53E-04 res: 1.49E-04 3.31E-04 9.83E-04 1.74E-04 1.07E-04 6.79E-04 2.25E-04 4.41E-04 res: 2.37E-03 2.83E-04 7.75E-04 1.44E-03 2.99E-04 1.03E-03 1.79E-03 3.54E-04 res: 5.61E-04 8.96E-04 3.78E-03 8.53E-03 6.86E-03 8.08E-03 Performing subspace diagonalization. ene: -2.10E+00 -1.15E+00 -1.15E+00 -1.15E+00 -9.64E-01 -3.72E-01 -3.70E-01 -3.70E-01 ene: -3.18E-01 -3.18E-01 -3.17E-01 2.88E-02 5.51E-02 5.53E-02 7.50E-02 7.64E-02 ene: 7.66E-02 2.17E-01 2.18E-01 2.19E-01 3.49E-01 3.49E-01 3.50E-01 4.85E-01 ene: 4.86E-01 4.87E-01 4.96E-01 4.98E-01 5.91E-01 6.08E-01 Calling pw_orthon to orthonormalize bands. res: 2.45E-06 7.87E-07 1.39E-06 5.26E-06 1.50E-06 3.18E-07 2.12E-07 8.26E-07 res: 1.76E-07 6.78E-07 3.40E-07 5.92E-07 1.37E-07 4.20E-06 4.99E-07 6.09E-07 res: 3.70E-06 3.10E-06 5.48E-06 4.24E-06 1.82E-06 4.09E-06 1.31E-05 6.22E-06 res: 6.04E-05 1.22E-04 5.90E-05 7.56E-04 1.56E-04 5.97E-04 Performing subspace diagonalization. ene: -2.10E+00 -1.15E+00 -1.15E+00 -1.15E+00 -9.64E-01 -3.72E-01 -3.70E-01 -3.70E-01 ene: -3.18E-01 -3.18E-01 -3.17E-01 2.88E-02 5.51E-02 5.51E-02 7.49E-02 7.64E-02 ene: 7.64E-02 2.17E-01 2.17E-01 2.18E-01 3.49E-01 3.49E-01 3.49E-01 4.85E-01 ene: 4.85E-01 4.86E-01 4.94E-01 4.95E-01 5.89E-01 6.06E-01 Calling pw_orthon to orthonormalize bands. res: 4.34E-09 9.39E-10 1.14E-09 7.12E-09 1.73E-09 2.63E-10 1.85E-10 5.61E-10 res: 4.85E-11 4.30E-10 2.31E-10 1.28E-10 4.45E-11 1.81E-09 1.18E-10 1.32E-10 res: 1.39E-09 8.53E-09 1.47E-08 6.99E-09 1.21E-08 1.95E-09 4.99E-08 2.17E-07 res: 3.98E-06 1.05E-06 3.16E-06 1.83E-05 3.99E-06 2.67E-03 Performing subspace diagonalization. ene: -2.10E+00 -1.15E+00 -1.15E+00 -1.15E+00 -9.64E-01 -3.72E-01 -3.70E-01 -3.70E-01 ene: -3.18E-01 -3.18E-01 -3.17E-01 2.88E-02 5.51E-02 5.51E-02 7.49E-02 7.64E-02 ene: 7.64E-02 2.17E-01 2.17E-01 2.18E-01 3.49E-01 3.49E-01 3.49E-01 4.85E-01 ene: 4.85E-01 4.86E-01 4.94E-01 4.94E-01 5.89E-01 5.99E-01 Calling pw_orthon to orthonormalize bands. res: 9.50E-12 8.93E-13 1.74E-12 7.36E-12 1.99E-12 5.39E-13 5.58E-13 2.59E-13 res: 2.58E-13 5.27E-13 3.66E-13 2.62E-13 1.35E-13 7.35E-13 3.14E-13 3.79E-13 res: 5.35E-13 1.68E-11 2.54E-11 1.31E-11 3.90E-11 2.78E-12 3.41E-11 4.21E-09 res: 6.03E-08 2.47E-08 8.92E-08 5.95E-07 1.26E-07 5.16E-04 Performing subspace diagonalization. ene: -2.10E+00 -1.15E+00 -1.15E+00 -1.15E+00 -9.64E-01 -3.72E-01 -3.70E-01 -3.70E-01 ene: -3.18E-01 -3.18E-01 -3.17E-01 2.88E-02 5.51E-02 5.51E-02 7.49E-02 7.64E-02 ene: 7.64E-02 2.17E-01 2.17E-01 2.18E-01 3.49E-01 3.49E-01 3.49E-01 4.85E-01 ene: 4.85E-01 4.86E-01 4.94E-01 4.94E-01 5.89E-01 5.91E-01 Calling pw_orthon to orthonormalize bands. res: 4.62E-13 8.93E-13 6.33E-13 4.14E-13 3.27E-13 5.40E-13 4.19E-13 3.96E-13 res: 4.12E-13 3.71E-13 3.67E-13 2.59E-13 2.96E-13 5.30E-13 3.12E-13 3.91E-13 res: 5.01E-13 3.19E-13 2.43E-13 8.70E-13 2.24E-13 7.09E-13 3.66E-13 9.90E-11 res: 2.84E-09 1.06E-09 2.38E-09 4.70E-08 2.88E-09 4.04E-04 Performing subspace diagonalization. ene: -2.10E+00 -1.15E+00 -1.15E+00 -1.15E+00 -9.64E-01 -3.72E-01 -3.70E-01 -3.70E-01 ene: -3.18E-01 -3.18E-01 -3.17E-01 2.88E-02 5.51E-02 5.51E-02 7.49E-02 7.64E-02 ene: 7.64E-02 2.17E-01 2.17E-01 2.18E-01 3.49E-01 3.49E-01 3.49E-01 4.85E-01 ene: 4.85E-01 4.86E-01 4.94E-01 4.94E-01 5.89E-01 5.90E-01 Calling pw_orthon to orthonormalize bands. res: 4.62E-13 8.93E-13 6.31E-13 4.16E-13 3.27E-13 5.39E-13 4.19E-13 3.95E-13 res: 4.12E-13 3.71E-13 3.67E-13 2.59E-13 2.96E-13 5.31E-13 3.12E-13 3.92E-13 res: 5.01E-13 3.05E-13 2.60E-13 8.66E-13 2.22E-13 5.79E-13 4.94E-13 6.35E-12 res: 2.84E-11 3.80E-11 2.23E-10 8.84E-10 1.43E-10 1.01E-04 Performing subspace diagonalization. ene: -2.10E+00 -1.15E+00 -1.15E+00 -1.15E+00 -9.64E-01 -3.72E-01 -3.70E-01 -3.70E-01 ene: -3.18E-01 -3.18E-01 -3.17E-01 2.88E-02 5.51E-02 5.51E-02 7.49E-02 7.64E-02 ene: 7.64E-02 2.17E-01 2.17E-01 2.18E-01 3.49E-01 3.49E-01 3.49E-01 4.85E-01 ene: 4.85E-01 4.86E-01 4.94E-01 4.94E-01 5.89E-01 5.90E-01 Calling pw_orthon to orthonormalize bands. res: 4.62E-13 8.93E-13 6.31E-13 4.16E-13 3.27E-13 5.39E-13 4.19E-13 3.95E-13 res: 4.12E-13 3.71E-13 3.67E-13 2.59E-13 2.96E-13 5.31E-13 3.12E-13 3.92E-13 res: 5.01E-13 3.05E-13 2.61E-13 8.66E-13 2.22E-13 5.78E-13 4.94E-13 7.92E-13 res: 2.02E-12 1.73E-12 4.11E-12 9.42E-11 5.12E-12 1.00E-04 Performing subspace diagonalization. ene: -2.10E+00 -1.15E+00 -1.15E+00 -1.15E+00 -9.64E-01 -3.72E-01 -3.70E-01 -3.70E-01 ene: -3.18E-01 -3.18E-01 -3.17E-01 2.88E-02 5.51E-02 5.51E-02 7.49E-02 7.64E-02 ene: 7.64E-02 2.17E-01 2.17E-01 2.18E-01 3.49E-01 3.49E-01 3.49E-01 4.85E-01 ene: 4.85E-01 4.86E-01 4.94E-01 4.94E-01 5.89E-01 5.89E-01 Calling pw_orthon to orthonormalize bands. res: 4.62E-13 8.93E-13 6.31E-13 4.16E-13 3.27E-13 5.39E-13 4.19E-13 3.95E-13 res: 4.12E-13 3.71E-13 3.67E-13 2.59E-13 2.96E-13 5.32E-13 3.12E-13 3.92E-13 res: 5.01E-13 3.06E-13 2.61E-13 8.65E-13 2.22E-13 5.77E-13 4.94E-13 1.53E-13 res: 8.31E-13 3.32E-13 4.66E-13 1.65E-12 3.07E-13 2.47E-05 Performing subspace diagonalization. ene: -2.10E+00 -1.15E+00 -1.15E+00 -1.15E+00 -9.64E-01 -3.72E-01 -3.70E-01 -3.70E-01 ene: -3.18E-01 -3.18E-01 -3.17E-01 2.88E-02 5.51E-02 5.51E-02 7.49E-02 7.64E-02 ene: 7.64E-02 2.17E-01 2.17E-01 2.18E-01 3.49E-01 3.49E-01 3.49E-01 4.85E-01 ene: 4.85E-01 4.86E-01 4.94E-01 4.94E-01 5.89E-01 5.89E-01 Calling pw_orthon to orthonormalize bands. res: 4.62E-13 8.93E-13 6.31E-13 4.16E-13 3.27E-13 5.39E-13 4.19E-13 3.95E-13 res: 4.12E-13 3.71E-13 3.67E-13 2.59E-13 2.96E-13 5.32E-13 3.12E-13 3.93E-13 res: 5.01E-13 3.06E-13 2.61E-13 8.65E-13 2.22E-13 5.77E-13 4.94E-13 1.51E-13 res: 8.33E-13 3.32E-13 5.74E-13 6.59E-13 1.70E-13 2.65E-05 Performing subspace diagonalization. ene: -2.10E+00 -1.15E+00 -1.15E+00 -1.15E+00 -9.64E-01 -3.72E-01 -3.70E-01 -3.70E-01 ene: -3.18E-01 -3.18E-01 -3.17E-01 2.88E-02 5.51E-02 5.51E-02 7.49E-02 7.64E-02 ene: 7.64E-02 2.17E-01 2.17E-01 2.18E-01 3.49E-01 3.49E-01 3.49E-01 4.85E-01 ene: 4.85E-01 4.86E-01 4.94E-01 4.94E-01 5.89E-01 5.89E-01 Calling pw_orthon to orthonormalize bands. eigenvalues (hartree) for 30 bands after 11 non-SCF iterations with 4 CG line minimizations -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 mean kinetic energy (hartree) for 30 bands after 11 non-SCF iterations with 4 CG line minimizations 1.0666E+00 7.6931E-01 7.6932E-01 7.6932E-01 9.4476E-01 8.2499E-01 8.3197E-01 8.3197E-01 1.0196E+00 1.0196E+00 1.0264E+00 1.0636E+00 1.1346E+00 1.1346E+00 1.0181E+00 1.0246E+00 1.0246E+00 1.4739E+00 1.4739E+00 1.4813E+00 8.9690E-01 8.9713E-01 8.9713E-01 9.9431E-01 9.9431E-01 9.7684E-01 1.0975E+00 1.0975E+00 1.1186E+00 1.1188E+00 ------------------------------------------------------------------------------------------------- Ekinetic = : 0.000000E+00 Ha , 0.000000E+00 eV Evext_l = : 0.000000E+00 Ha , 0.000000E+00 eV Evext_nl = : 0.000000E+00 Ha , 0.000000E+00 eV Epsp_core = : 6.339724E+00 Ha , 1.725127E+02 eV Ehartree = : 0.000000E+00 Ha , 0.000000E+00 eV Exc_ks = : -1.938586E+01 Ha , -5.275160E+02 eV Enn = : -1.142203E+02 Ha , -3.108093E+03 eV ------------------------------------------------------------------------------------------------- Etot = : -1.272664E+02 Ha , -3.463096E+03 eV ------------------------------------------------------------------------------------------------- fftdatar_write: About to write data to: tdmft_5o_DS3_DEN with iomode: IO_MODE_FORTRAN IO operation completed. cpu: 0.00 [s] , wall: 0.00 [s] <<< TIME - Creating HDf5 file with MPI-IO support: tdmft_5o_DS3_GSR.nc ***** 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) Fermi energy is 0.79650E+01 eV = 0.29271E+00 Ha opened file : tdmft_5o_DS3_FATBANDS_at0001_V_is1_l0000 unit1024 opened file : tdmft_5o_DS3_FATBANDS_at0001_V_is1_l0001 unit1023 opened file : tdmft_5o_DS3_FATBANDS_at0001_V_is1_l0002 unit1022 opened file : tdmft_5o_DS3_FATBANDS_at0001_V_is1_l0003 unit1021 opened file : tdmft_5o_DS3_FATBANDS_at0002_Sr_is1_l0000 unit1020 opened file : tdmft_5o_DS3_FATBANDS_at0002_Sr_is1_l0001 unit1019 opened file : tdmft_5o_DS3_FATBANDS_at0002_Sr_is1_l0002 unit1018 opened file : tdmft_5o_DS3_FATBANDS_at0002_Sr_is1_l0003 unit1017 opened file : tdmft_5o_DS3_FATBANDS_at0003_O_is1_l0000 unit1016 opened file : tdmft_5o_DS3_FATBANDS_at0003_O_is1_l0001 unit1015 opened file : tdmft_5o_DS3_FATBANDS_at0003_O_is1_l0002 unit1014 opened file : tdmft_5o_DS3_FATBANDS_at0003_O_is1_l0003 unit1013 opened file : tdmft_5o_DS3_FATBANDS_at0004_O_is1_l0000 unit1012 opened file : tdmft_5o_DS3_FATBANDS_at0004_O_is1_l0001 unit1011 opened file : tdmft_5o_DS3_FATBANDS_at0004_O_is1_l0002 unit1010 opened file : tdmft_5o_DS3_FATBANDS_at0004_O_is1_l0003 unit1009 opened file : tdmft_5o_DS3_FATBANDS_at0005_O_is1_l0000 unit1008 opened file : tdmft_5o_DS3_FATBANDS_at0005_O_is1_l0001 unit1007 opened file : tdmft_5o_DS3_FATBANDS_at0005_O_is1_l0002 unit1006 opened file : tdmft_5o_DS3_FATBANDS_at0005_O_is1_l0003 unit1005 prtfatbands: cpu_time: 0.21[s], walltime: 0.22 [s] - Creating HDf5 file with MPI-IO support: tdmft_5o_DS3_FATBANDS.nc fatbands_ncwrite: cpu_time: 0.04[s], walltime: 0.09 [s] 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 --- !COMMENT src_file: m_plowannier.F90 src_line: 822 message: | Normalization of plowannier k-point by k-point ... --- !COMMENT src_file: m_plowannier.F90 src_line: 829 message: | Using only t2g bands in plowannier, this is under test and may lead to bugs ... number of k-points used is nkpt = 261 warning: parallelised version 261 weights k-points used is wtk = wtk == Prepare data for projected local orbital wannier function calculation --------------------------------------------------------------- Print useful data (as a check) - Overlap of KS wfc with atomic orbital inside sphere - Eigenvalues - Weights of k-points - Number of spins - Number of states ikpt = 1 ikpt = 2 ikpt = 3 ikpt = 4 ikpt = 5 ikpt = 6 ikpt = 7 ikpt = 8 ikpt = 9 ikpt = 10 ikpt = 11 ikpt = 12 ikpt = 13 ikpt = 14 ikpt = 15 ikpt = 16 ikpt = 17 ikpt = 18 ikpt = 19 ikpt = 20 ikpt = 21 ikpt = 22 ikpt = 23 ikpt = 24 ikpt = 25 ikpt = 26 ikpt = 27 ikpt = 28 ikpt = 29 ikpt = 30 ikpt = 31 ikpt = 32 ikpt = 33 ikpt = 34 ikpt = 35 ikpt = 36 ikpt = 37 ikpt = 38 ikpt = 39 ikpt = 40 ikpt = 41 ikpt = 42 ikpt = 43 ikpt = 44 ikpt = 45 ikpt = 46 ikpt = 47 ikpt = 48 ikpt = 49 ikpt = 50 ikpt = 51 ikpt = 52 ikpt = 53 ikpt = 54 ikpt = 55 ikpt = 56 ikpt = 57 ikpt = 58 ikpt = 59 ikpt = 60 ikpt = 61 ikpt = 62 ikpt = 63 ikpt = 64 ikpt = 65 ikpt = 66 ikpt = 67 ikpt = 68 ikpt = 69 ikpt = 70 ikpt = 71 ikpt = 72 ikpt = 73 ikpt = 74 ikpt = 75 ikpt = 76 ikpt = 77 ikpt = 78 ikpt = 79 ikpt = 80 ikpt = 81 ikpt = 82 ikpt = 83 ikpt = 84 ikpt = 85 ikpt = 86 ikpt = 87 ikpt = 88 ikpt = 89 ikpt = 90 ikpt = 91 ikpt = 92 ikpt = 93 ikpt = 94 ikpt = 95 ikpt = 96 ikpt = 97 ikpt = 98 ikpt = 99 ikpt = 100 ikpt = 101 ikpt = 102 ikpt = 103 ikpt = 104 ikpt = 105 ikpt = 106 ikpt = 107 ikpt = 108 ikpt = 109 ikpt = 110 ikpt = 111 ikpt = 112 ikpt = 113 ikpt = 114 ikpt = 115 ikpt = 116 ikpt = 117 ikpt = 118 ikpt = 119 ikpt = 120 ikpt = 121 ikpt = 122 ikpt = 123 ikpt = 124 ikpt = 125 ikpt = 126 ikpt = 127 ikpt = 128 ikpt = 129 ikpt = 130 ikpt = 131 ikpt = 132 ikpt = 133 ikpt = 134 ikpt = 135 ikpt = 136 ikpt = 137 ikpt = 138 ikpt = 139 ikpt = 140 ikpt = 141 ikpt = 142 ikpt = 143 ikpt = 144 ikpt = 145 ikpt = 146 ikpt = 147 ikpt = 148 ikpt = 149 ikpt = 150 ikpt = 151 ikpt = 152 ikpt = 153 ikpt = 154 ikpt = 155 ikpt = 156 ikpt = 157 ikpt = 158 ikpt = 159 ikpt = 160 ikpt = 161 ikpt = 162 ikpt = 163 ikpt = 164 ikpt = 165 ikpt = 166 ikpt = 167 ikpt = 168 ikpt = 169 ikpt = 170 ikpt = 171 ikpt = 172 ikpt = 173 ikpt = 174 ikpt = 175 ikpt = 176 ikpt = 177 ikpt = 178 ikpt = 179 ikpt = 180 ikpt = 181 ikpt = 182 ikpt = 183 ikpt = 184 ikpt = 185 ikpt = 186 ikpt = 187 ikpt = 188 ikpt = 189 ikpt = 190 ikpt = 191 ikpt = 192 ikpt = 193 ikpt = 194 ikpt = 195 ikpt = 196 ikpt = 197 ikpt = 198 ikpt = 199 ikpt = 200 ikpt = 201 ikpt = 202 ikpt = 203 ikpt = 204 ikpt = 205 ikpt = 206 ikpt = 207 ikpt = 208 ikpt = 209 ikpt = 210 ikpt = 211 ikpt = 212 ikpt = 213 ikpt = 214 ikpt = 215 ikpt = 216 ikpt = 217 ikpt = 218 ikpt = 219 ikpt = 220 ikpt = 221 ikpt = 222 ikpt = 223 ikpt = 224 ikpt = 225 ikpt = 226 ikpt = 227 ikpt = 228 ikpt = 229 ikpt = 230 ikpt = 231 ikpt = 232 ikpt = 233 ikpt = 234 ikpt = 235 ikpt = 236 ikpt = 237 ikpt = 238 ikpt = 239 ikpt = 240 ikpt = 241 ikpt = 242 ikpt = 243 ikpt = 244 ikpt = 245 ikpt = 246 ikpt = 247 ikpt = 248 ikpt = 249 ikpt = 250 ikpt = 251 ikpt = 252 ikpt = 253 ikpt = 254 ikpt = 255 ikpt = 256 ikpt = 257 ikpt = 258 ikpt = 259 ikpt = 260 ikpt = 261 == 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) --- !WARNING src_file: m_io_kss.F90 src_line: 1380 message: | Variable mpspso should be 1 ! Program does not stop but _KSS file will not be created... ... outkss: Not allowed options found ! Program does not stop but _KSS file will not be created... --- !WARNING src_file: m_outscfcv.F90 src_line: 1229 message: | outkss returned a non zero status error, check log ... ================================================================================ ----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 outwf: writing wavefunctions to: tdmft_5o_DS3_WFK with iomode: IO_MODE_FORTRAN_MASTER WFK output completed. cpu: 0.18 [s] , wall: 0.35 [s] <<< TIME 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 0.49439 0.49439 0.58919 0.58926 kpt# 9, nband= 30, wtk= 1.00000, kpt= 0.4556 0.4556 0.4556 (reduced coord) -2.10225 -1.15425 -1.15425 -1.15425 -0.96361 -0.37312 -0.37045 -0.37045 -0.31819 -0.31819 -0.31604 0.02928 0.05536 0.05536 0.07464 0.07655 0.07655 0.21678 0.21678 0.21820 0.34883 0.34901 0.34901 0.48491 0.48491 0.48701 0.49446 0.49446 0.58862 0.58868 kpt# 10, nband= 30, wtk= 1.00000, kpt= 0.4500 0.4500 0.4500 (reduced coord) -2.10225 -1.15424 -1.15424 -1.15424 -0.96363 -0.37394 -0.37062 -0.37062 -0.31793 -0.31793 -0.31528 0.02984 0.05567 0.05567 0.07433 0.07672 0.07672 0.21616 0.21616 0.21794 0.34844 0.34867 0.34867 0.48494 0.48494 0.48788 0.49466 0.49466 0.58798 0.58803 kpt# 11, nband= 30, wtk= 1.00000, kpt= 0.4444 0.4444 0.4444 (reduced coord) -2.10225 -1.15424 -1.15423 -1.15423 -0.96364 -0.37481 -0.37081 -0.37081 -0.31765 -0.31765 -0.31446 0.03045 0.05601 0.05601 0.07400 0.07691 0.07691 0.21548 0.21548 0.21764 0.34800 0.34828 0.34828 0.48482 0.48482 0.48884 0.49502 0.49502 0.58727 0.58730 kpt# 12, nband= 30, wtk= 1.00000, kpt= 0.4389 0.4389 0.4389 (reduced coord) -2.10225 -1.15423 -1.15423 -1.15423 -0.96366 -0.37574 -0.37101 -0.37101 -0.31735 -0.31735 -0.31360 0.03112 0.05639 0.05639 0.07366 0.07712 0.07712 0.21474 0.21474 0.21732 0.34752 0.34785 0.34785 0.48452 0.48452 0.48987 0.49557 0.49557 0.58649 0.58649 kpt# 13, nband= 30, wtk= 1.00000, kpt= 0.4333 0.4333 0.4333 (reduced coord) -2.10225 -1.15422 -1.15422 -1.15422 -0.96368 -0.37673 -0.37123 -0.37123 -0.31702 -0.31702 -0.31270 0.03185 0.05680 0.05680 0.07330 0.07735 0.07735 0.21395 0.21395 0.21697 0.34700 0.34739 0.34739 0.48405 0.48405 0.49096 0.49629 0.49629 0.58565 0.58565 kpt# 14, nband= 30, wtk= 1.00000, kpt= 0.4278 0.4278 0.4278 (reduced coord) -2.10225 -1.15421 -1.15421 -1.15421 -0.96370 -0.37775 -0.37145 -0.37145 -0.31667 -0.31667 -0.31176 0.03263 0.05724 0.05724 0.07294 0.07761 0.07761 0.21310 0.21310 0.21659 0.34644 0.34689 0.34689 0.48342 0.48342 0.49212 0.49717 0.49717 0.58474 0.58477 kpt# 15, nband= 30, wtk= 1.00000, kpt= 0.4222 0.4222 0.4222 (reduced coord) -2.10225 -1.15420 -1.15420 -1.15420 -0.96372 -0.37882 -0.37169 -0.37169 -0.31631 -0.31631 -0.31079 0.03345 0.05772 0.05772 0.07258 0.07788 0.07788 0.21221 0.21221 0.21619 0.34584 0.34635 0.34635 0.48264 0.48264 0.49332 0.49819 0.49819 0.58378 0.58380 kpt# 16, nband= 30, wtk= 1.00000, kpt= 0.4167 0.4167 0.4167 (reduced coord) -2.10225 -1.15419 -1.15419 -1.15419 -0.96374 -0.37991 -0.37194 -0.37194 -0.31593 -0.31593 -0.30981 0.03431 0.05823 0.05823 0.07224 0.07819 0.07819 0.21127 0.21127 0.21576 0.34519 0.34577 0.34577 0.48172 0.48172 0.49456 0.49932 0.49932 0.58275 0.58277 kpt# 17, nband= 30, wtk= 1.00000, kpt= 0.4111 0.4111 0.4111 (reduced coord) -2.10225 -1.15418 -1.15418 -1.15418 -0.96376 -0.38103 -0.37220 -0.37220 -0.31553 -0.31553 -0.30881 0.03521 0.05877 0.05877 0.07192 0.07851 0.07851 0.21030 0.21030 0.21530 0.34451 0.34515 0.34515 0.48069 0.48069 0.49583 0.50055 0.50055 0.58168 0.58169 kpt# 18, nband= 30, wtk= 1.00000, kpt= 0.4056 0.4056 0.4056 (reduced coord) -2.10225 -1.15417 -1.15417 -1.15417 -0.96379 -0.38217 -0.37246 -0.37246 -0.31512 -0.31512 -0.30780 0.03614 0.05935 0.05935 0.07162 0.07887 0.07887 0.20930 0.20930 0.21482 0.34379 0.34450 0.34450 0.47956 0.47956 0.49712 0.50184 0.50184 0.58056 0.58056 kpt# 19, nband= 30, wtk= 1.00000, kpt= 0.4000 0.4000 0.4000 (reduced coord) -2.10225 -1.15416 -1.15416 -1.15416 -0.96382 -0.38333 -0.37273 -0.37273 -0.31470 -0.31470 -0.30678 0.03709 0.05995 0.05995 0.07137 0.07925 0.07925 0.20826 0.20826 0.21431 0.34303 0.34381 0.34381 0.47833 0.47833 0.49842 0.50318 0.50318 0.57939 0.57939 kpt# 20, nband= 30, wtk= 1.00000, kpt= 0.3944 0.3944 0.3944 (reduced coord) -2.10225 -1.15415 -1.15414 -1.15414 -0.96384 -0.38450 -0.37300 -0.37300 -0.31426 -0.31426 -0.30577 0.03806 0.06058 0.06058 0.07116 0.07965 0.07965 0.20720 0.20720 0.21378 0.34223 0.34309 0.34309 0.47702 0.47702 0.49972 0.50455 0.50455 0.57819 0.57819 kpt# 21, nband= 30, wtk= 1.00000, kpt= 0.3889 0.3889 0.3889 (reduced coord) -2.10226 -1.15414 -1.15413 -1.15413 -0.96387 -0.38569 -0.37328 -0.37328 -0.31382 -0.31382 -0.30476 0.03904 0.06124 0.06124 0.07102 0.08008 0.08008 0.20611 0.20611 0.21323 0.34140 0.34233 0.34233 0.47563 0.47563 0.50102 0.50595 0.50595 0.57696 0.57696 kpt# 22, nband= 30, wtk= 1.00000, kpt= 0.3833 0.3833 0.3833 (reduced coord) -2.10226 -1.15413 -1.15412 -1.15412 -0.96390 -0.38687 -0.37356 -0.37356 -0.31338 -0.31338 -0.30376 0.04002 0.06193 0.06193 0.07095 0.08054 0.08054 0.20501 0.20501 0.21266 0.34054 0.34154 0.34154 0.47416 0.47416 0.50229 0.50734 0.50734 0.57570 0.57571 kpt# 23, nband= 30, wtk= 1.00000, kpt= 0.3778 0.3778 0.3778 (reduced coord) -2.10226 -1.15411 -1.15410 -1.15410 -0.96394 -0.38806 -0.37384 -0.37384 -0.31292 -0.31292 -0.30277 0.04099 0.06264 0.06264 0.07097 0.08103 0.08103 0.20390 0.20390 0.21206 0.33964 0.34072 0.34072 0.47262 0.47262 0.50354 0.50872 0.50872 0.57444 0.57444 kpt# 24, nband= 30, wtk= 1.00000, kpt= 0.3722 0.3722 0.3722 (reduced coord) -2.10226 -1.15410 -1.15409 -1.15409 -0.96397 -0.38925 -0.37412 -0.37412 -0.31247 -0.31247 -0.30180 0.04193 0.06338 0.06338 0.07109 0.08156 0.08156 0.20278 0.20278 0.21145 0.33870 0.33986 0.33986 0.47102 0.47102 0.50476 0.51006 0.51006 0.57317 0.57317 kpt# 25, nband= 30, wtk= 1.00000, kpt= 0.3667 0.3667 0.3667 (reduced coord) -2.10226 -1.15408 -1.15407 -1.15407 -0.96400 -0.39044 -0.37440 -0.37440 -0.31201 -0.31201 -0.30086 0.04285 0.06414 0.06414 0.07132 0.08211 0.08211 0.20165 0.20165 0.21081 0.33774 0.33897 0.33897 0.46935 0.46935 0.50594 0.51135 0.51135 0.57190 0.57190 kpt# 26, nband= 30, wtk= 1.00000, kpt= 0.3611 0.3611 0.3611 (reduced coord) -2.10226 -1.15407 -1.15406 -1.15406 -0.96404 -0.39162 -0.37468 -0.37468 -0.31156 -0.31156 -0.29993 0.04373 0.06492 0.06492 0.07168 0.08269 0.08269 0.20053 0.20053 0.21016 0.33674 0.33806 0.33806 0.46763 0.46763 0.50706 0.51257 0.51257 0.57065 0.57065 kpt# 27, nband= 30, wtk= 1.00000, kpt= 0.3556 0.3556 0.3556 (reduced coord) -2.10226 -1.15405 -1.15404 -1.15404 -0.96408 -0.39279 -0.37495 -0.37495 -0.31110 -0.31110 -0.29903 0.04456 0.06573 0.06573 0.07217 0.08331 0.08331 0.19940 0.19940 0.20949 0.33571 0.33711 0.33711 0.46584 0.46584 0.50813 0.51370 0.51370 0.56944 0.56944 kpt# 28, nband= 30, wtk= 1.00000, kpt= 0.3500 0.3500 0.3500 (reduced coord) -2.10226 -1.15404 -1.15403 -1.15403 -0.96411 -0.39395 -0.37523 -0.37523 -0.31065 -0.31065 -0.29816 0.04534 0.06655 0.06655 0.07281 0.08396 0.08396 0.19828 0.19828 0.20881 0.33466 0.33613 0.33613 0.46401 0.46401 0.50914 0.51472 0.51472 0.56826 0.56826 kpt# 29, nband= 30, wtk= 1.00000, kpt= 0.3444 0.3444 0.3444 (reduced coord) -2.10227 -1.15402 -1.15401 -1.15401 -0.96415 -0.39511 -0.37549 -0.37549 -0.31021 -0.31021 -0.29733 0.04606 0.06739 0.06739 0.07360 0.08465 0.08465 0.19718 0.19718 0.20811 0.33357 0.33513 0.33513 0.46212 0.46212 0.51008 0.51561 0.51561 0.56715 0.56715 kpt# 30, nband= 30, wtk= 1.00000, kpt= 0.3389 0.3389 0.3389 (reduced coord) -2.10227 -1.15401 -1.15399 -1.15399 -0.96419 -0.39624 -0.37575 -0.37575 -0.30977 -0.30977 -0.29652 0.04673 0.06825 0.06825 0.07455 0.08537 0.08537 0.19609 0.19609 0.20739 0.33245 0.33410 0.33410 0.46018 0.46018 0.51095 0.51635 0.51635 0.56611 0.56611 kpt# 31, nband= 30, wtk= 1.00000, kpt= 0.3333 0.3333 0.3333 (reduced coord) -2.10227 -1.15399 -1.15397 -1.15397 -0.96423 -0.39737 -0.37601 -0.37601 -0.30933 -0.30933 -0.29576 0.04734 0.06913 0.06913 0.07564 0.08613 0.08613 0.19501 0.19501 0.20667 0.33131 0.33304 0.33304 0.45819 0.45819 0.51174 0.51692 0.51692 0.56516 0.56516 kpt# 32, nband= 30, wtk= 1.00000, kpt= 0.3278 0.3278 0.3278 (reduced coord) -2.10227 -1.15397 -1.15396 -1.15396 -0.96428 -0.39848 -0.37625 -0.37625 -0.30891 -0.30891 -0.29503 0.04791 0.07001 0.07001 0.07688 0.08693 0.08693 0.19396 0.19396 0.20593 0.33014 0.33195 0.33195 0.45616 0.45616 0.51246 0.51730 0.51730 0.56430 0.56430 kpt# 33, nband= 30, wtk= 1.00000, kpt= 0.3222 0.3222 0.3222 (reduced coord) -2.10227 -1.15395 -1.15394 -1.15394 -0.96432 -0.39956 -0.37649 -0.37649 -0.30850 -0.30850 -0.29435 0.04844 0.07091 0.07091 0.07826 0.08777 0.08777 0.19293 0.19293 0.20518 0.32894 0.33085 0.33085 0.45408 0.45408 0.51310 0.51748 0.51748 0.56356 0.56356 kpt# 34, nband= 30, wtk= 1.00000, kpt= 0.3167 0.3167 0.3167 (reduced coord) -2.10227 -1.15394 -1.15392 -1.15392 -0.96436 -0.40063 -0.37673 -0.37673 -0.30809 -0.30809 -0.29371 0.04894 0.07182 0.07182 0.07977 0.08865 0.08865 0.19193 0.19193 0.20442 0.32772 0.32971 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0.35326 0.42724 0.42746 0.46986 0.53475 0.53596 kpt# 251, nband= 30, wtk= 1.00000, kpt= 0.0714 0.0714 0.0000 (reduced coord) -2.10234 -1.15315 -1.15314 -1.15307 -0.96646 -0.42248 -0.37759 -0.37688 -0.30661 -0.30589 -0.30451 0.09761 0.10129 0.10213 0.16349 0.16723 0.17349 0.19433 0.19920 0.20061 0.26183 0.26324 0.26657 0.34437 0.35123 0.42583 0.42605 0.46813 0.53447 0.53549 kpt# 252, nband= 30, wtk= 1.00000, kpt= 0.0643 0.0643 0.0000 (reduced coord) -2.10234 -1.15314 -1.15313 -1.15308 -0.96648 -0.42249 -0.37745 -0.37688 -0.30665 -0.30606 -0.30492 0.09848 0.10151 0.10218 0.16525 0.16832 0.17347 0.19609 0.20018 0.20138 0.26093 0.26210 0.26498 0.34374 0.34936 0.42455 0.42475 0.46652 0.53439 0.53525 kpt# 253, nband= 30, wtk= 1.00000, kpt= 0.0571 0.0571 0.0000 (reduced coord) -2.10234 -1.15312 -1.15312 -1.15308 -0.96650 -0.42249 -0.37732 -0.37687 -0.30669 -0.30622 -0.30531 0.09928 0.10171 0.10222 0.16688 0.16933 0.17346 0.19775 0.20110 0.20209 0.26010 0.26104 0.26347 0.34317 0.34765 0.42339 0.42358 0.46506 0.53405 0.53473 kpt# 254, nband= 30, wtk= 1.00000, kpt= 0.0500 0.0500 0.0000 (reduced coord) -2.10234 -1.15311 -1.15311 -1.15308 -0.96652 -0.42250 -0.37720 -0.37686 -0.30673 -0.30637 -0.30566 0.09999 0.10187 0.10226 0.16835 0.17025 0.17345 0.19929 0.20195 0.20273 0.25935 0.26009 0.26205 0.34265 0.34611 0.42237 0.42252 0.46375 0.53390 0.53452 kpt# 255, nband= 30, wtk= 1.00000, kpt= 0.0429 0.0429 0.0000 (reduced coord) -2.10234 -1.15311 -1.15310 -1.15308 -0.96654 -0.42250 -0.37710 -0.37685 -0.30676 -0.30649 -0.30596 0.10062 0.10202 0.10229 0.16965 0.17106 0.17344 0.20069 0.20270 0.20330 0.25869 0.25924 0.26076 0.34219 0.34476 0.42148 0.42160 0.46259 0.53360 0.53398 kpt# 256, nband= 30, wtk= 1.00000, kpt= 0.0357 0.0357 0.0000 (reduced coord) -2.10234 -1.15310 -1.15310 -1.15308 -0.96655 -0.42250 -0.37701 -0.37684 -0.30678 -0.30660 -0.30623 0.10115 0.10213 0.10232 0.17078 0.17176 0.17343 0.20192 0.20337 0.20379 0.25811 0.25850 0.25962 0.34180 0.34359 0.42073 0.42082 0.46160 0.53354 0.53371 kpt# 257, nband= 30, wtk= 1.00000, kpt= 0.0286 0.0286 0.0000 (reduced coord) -2.10234 -1.15309 -1.15309 -1.15308 -0.96656 -0.42250 -0.37694 -0.37683 -0.30681 -0.30669 -0.30645 0.10159 0.10223 0.10234 0.17172 0.17235 0.17343 0.20297 0.20392 0.20420 0.25764 0.25789 0.25863 0.34147 0.34262 0.42011 0.42017 0.46078 0.53342 0.53376 kpt# 258, nband= 30, wtk= 1.00000, kpt= 0.0214 0.0214 0.0000 (reduced coord) -2.10234 -1.15309 -1.15309 -1.15308 -0.96657 -0.42250 -0.37688 -0.37682 -0.30682 -0.30676 -0.30662 0.10194 0.10230 0.10236 0.17246 0.17281 0.17342 0.20382 0.20436 0.20452 0.25726 0.25741 0.25784 0.34121 0.34186 0.41962 0.41966 0.46013 0.53328 0.53331 kpt# 259, nband= 30, wtk= 1.00000, kpt= 0.0143 0.0143 0.0000 (reduced coord) -2.10234 -1.15308 -1.15308 -1.15308 -0.96658 -0.42250 -0.37684 -0.37682 -0.30684 -0.30681 -0.30674 0.10219 0.10235 0.10238 0.17299 0.17315 0.17342 0.20444 0.20468 0.20475 0.25699 0.25706 0.25725 0.34103 0.34132 0.41928 0.41929 0.45967 0.53314 0.53324 kpt# 260, nband= 30, wtk= 1.00000, kpt= 0.0071 0.0071 0.0000 (reduced coord) -2.10234 -1.15308 -1.15308 -1.15308 -0.96658 -0.42250 -0.37682 -0.37681 -0.30684 -0.30684 -0.30682 0.10234 0.10238 0.10238 0.17331 0.17335 0.17342 0.20482 0.20488 0.20490 0.25683 0.25685 0.25690 0.34091 0.34099 0.41907 0.41908 0.45939 0.53309 0.53311 kpt# 261, nband= 30, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -2.10234 -1.15308 -1.15308 -1.15308 -0.96658 -0.42250 -0.37681 -0.37681 -0.30685 -0.30685 -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 -------- These variables are accessible in NetCDF format (tdmft_5o_OUT.nc) 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 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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 ================================================================================ ================================================================================ 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. --- !FinalSummary program: abinit version: 9.4.0 start_datetime: Tue May 04 20:46:38 2021 end_datetime: Tue May 04 20:46:50 2021 overall_cpu_time: 396.0 overall_wall_time: 397.6 exit_requested_by_user: no timelimit: 0 pseudos: V : e583d1cc132dd79ce204b31204bd83ed Sr : 02b29cc3441fa9ed5e1433b119e79fbc O : c8ba4c11dba269a1224b8b74498fed92 usepaw: 1 mpi_procs: 36 omp_threads: 1 num_warnings: 1 num_comments: 0 ...