ABINIT 8.10.1 Give name for formatted input file: ab_pho.in Give name for formatted output file: ab.out Give root name for generic input files: abi Give root name for generic output files: abo Give root name for generic temporary files: tmp .Version 8.10.1 of ABINIT .(MPI version, prepared for a x86_64_linux_gnu6.3 computer) .Copyright (C) 1998-2018 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 : Thu 10 Jan 2019. - ( at 00h19 ) ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ === Build Information === Version : 8.10.1 Build target : x86_64_linux_gnu6.3 Build date : 20181212 === Compiler Suite === C compiler : gnu6.3 C++ compiler : gnu6.3 Fortran compiler : gnu6.3 CFLAGS : -g -O3 -mtune=native -march=native CXXFLAGS : -g -O3 -mtune=native -march=native FCFLAGS : -g -ffree-line-length-none FC_LDFLAGS : === Optimizations === Debug level : basic Optimization level : aggressive Architecture : intel_xeon === Multicore === Parallel build : yes Parallel I/O : yes openMP support : no GPU support : no === Connectors / Fallbacks === Connectors on : yes Fallbacks on : yes DFT flavor : libxc FFT flavor : fftw3-mpi LINALG flavor : netlib MATH flavor : none TIMER flavor : abinit TRIO flavor : none === Experimental features === Bindings : @enable_bindings@ Exports : no GW double-precision : no ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Default optimizations: -O3 -mtune=native -march=native -funroll-loops -faggressive-function-elimination Optimizations for 43_ptgroups: -O0 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ CPP options activated during the build: CC_GNU CXX_GNU FC_GNU HAVE_FC_ALLOCATABLE_DT... HAVE_FC_ASYNC HAVE_FC_BACKTRACE 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_GETENV HAVE_FC_IEEE_EXCEPTIONS HAVE_FC_INT_QUAD HAVE_FC_IOMSG HAVE_FC_ISO_C_BINDING HAVE_FC_ISO_FORTRAN_2008 HAVE_FC_LONG_LINES HAVE_FC_MOVE_ALLOC HAVE_FC_PRIVATE HAVE_FC_PROTECTED HAVE_FC_STREAM_IO HAVE_FC_SYSTEM HAVE_FFT HAVE_FFT_FFTW3 HAVE_FFT_FFTW3_MPI HAVE_FFT_FFTW3_THREADS HAVE_FFT_MPI HAVE_FFT_SERIAL HAVE_FORTRAN2003 HAVE_LIBPAW_ABINIT HAVE_LIBTETRA_ABINIT HAVE_LIBXC HAVE_LINALG HAVE_LINALG_AXPBY HAVE_LINALG_GEMM3M HAVE_LINALG_MPI HAVE_LINALG_SERIAL HAVE_MPI HAVE_MPI2 HAVE_MPI2_INPLACE HAVE_MPI_IALLREDUCE HAVE_MPI_IALLTOALL HAVE_MPI_IALLTOALLV HAVE_MPI_INTEGER16 HAVE_MPI_IO HAVE_MPI_TYPE_CREATE_S... HAVE_OS_LINUX HAVE_TIMER_ABINIT USE_MACROAVE ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - input file -> ab_pho.in - output file -> ab.out - root for input files -> abi - root for output files -> abo -instrng: 82 lines of input have been read from file ab_pho.in Please give name of formatted atomic psp file iofn2 : for atom type 1, psp file is mo.oncvpsp.psp8 Please give name of formatted atomic psp file iofn2 : for atom type 2, psp file is se.oncvpsp.psp8 read the values zionpsp= 14.0 , pspcod= 8 , lmax= 2 read the values zionpsp= 16.0 , pspcod= 8 , lmax= 2 inpspheads: deduce mpsang = 3, n1xccc = 0. invars1 : treat image number: 1 symlatt : the Bravais lattice is hP (primitive hexagonal) xred is defined in input file ingeo: takes atomic coordinates from input array xred Describe the different generators (index,symrel,tnons,symafm) 1 1 0 0 0 1 0 0 0 1 0.00E+00 0.00E+00 0.00E+00 1 2 1 1 0 -1 0 0 0 0 1 0.00E+00 0.00E+00 5.00E-01 1 3 0 1 0 1 0 0 0 0 1 0.00E+00 0.00E+00 5.00E-01 1 symlatt : the Bravais lattice is hP (primitive hexagonal) symlatt : the Bravais lattice is hP (primitive hexagonal) symspgr : spgroup= 194 P6_3/m m c (=D6h^4) symspgr : optical characteristics = uniaxial Optical axis (in reduced coordinates, real space ) : 0 0 1 ingeo: angdeg(1:3)= 90.00000000 90.00000000 120.00000000 invars1 : treat image number: 1 symlatt : the Bravais lattice is hP (primitive hexagonal) xred is defined in input file ingeo: takes atomic coordinates from input array xred symlatt : the Bravais lattice is hP (primitive hexagonal) symlatt : the Bravais lattice is hP (primitive hexagonal) --- !COMMENT src_file: m_symfind.F90 src_line: 815 message: | The Bravais lattice determined only from the primitive vectors, bravais(1)= 6, is more symmetric than the real one, iholohedry= 1, obtained by taking into account the atomic positions. Start deforming the primitive vector set. ... symlatt : the Bravais lattice is oC (one-face-centered orthorhombic) --- !COMMENT src_file: m_symfind.F90 src_line: 824 message: | The Bravais lattice determined from modified primitive vectors, bravais(1)= 3, has a lower symmetry than before, but is still more symmetric than the real one, iholohedry= 1 obtained by taking into account the atomic positions. ... symlatt : the Bravais lattice is aP (primitive triclinic) symspgr : spgroup= 1 P1 (=C1^1) ingeo: angdeg(1:3)= 90.00000000 90.00000000 120.00000000 invars1 : treat image number: 1 symlatt : the Bravais lattice is hP (primitive hexagonal) xred is defined in input file ingeo: takes atomic coordinates from input array xred symlatt : the Bravais lattice is hP (primitive hexagonal) symlatt : the Bravais lattice is hP (primitive hexagonal) --- !COMMENT src_file: m_symfind.F90 src_line: 815 message: | The Bravais lattice determined only from the primitive vectors, bravais(1)= 6, is more symmetric than the real one, iholohedry= 1, obtained by taking into account the atomic positions. Start deforming the primitive vector set. ... symlatt : the Bravais lattice is oC (one-face-centered orthorhombic) --- !COMMENT src_file: m_symfind.F90 src_line: 824 message: | The Bravais lattice determined from modified primitive vectors, bravais(1)= 3, has a lower symmetry than before, but is still more symmetric than the real one, iholohedry= 1 obtained by taking into account the atomic positions. ... symlatt : the Bravais lattice is aP (primitive triclinic) symspgr : spgroup= 1 P1 (=C1^1) ingeo: angdeg(1:3)= 90.00000000 90.00000000 120.00000000 invars2: read the value of fband= 1.25000000E-01 from input file. chkneu : initialized the occupation numbers for occopt= 1, 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 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 2.00 2.00 2.00 2.00 2.00 2.00 0.00 invars2: read the value of fband= 0.00000000E+00 from input file. chkneu : initialized the occupation numbers for occopt= 1, 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 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 2.00 2.00 2.00 2.00 2.00 2.00 invars2: read the value of fband= 0.00000000E+00 from input file. chkneu : initialized the occupation numbers for occopt= 1, 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 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 2.00 2.00 2.00 2.00 2.00 2.00 npfft, npband, npspinor and npkpt: 1 1 1 48 --- !WARNING src_file: m_mpinfo.F90 src_line: 2541 message: | nkpt*nsppol (50) is not a multiple of nproc_kpt (48) The k-point parallelisation is not efficient. ... mpi_setup: mkmem undefined in the input file.Use default mkmem = nkpt mpi_setup: With nkpt_me=2 and mkmem = 50, ground state wf handled in core. Resetting mkmem to nkpt_me to save memory space. mpi_setup: mkqmem undefined in the input file.Use default mkqmem = nkpt mpi_setup: With nkpt_me=2 and mkqmem = 50, ground state wf handled in core. Resetting mkqmem to nkpt_me to save memory space. mpi_setup: mk1mem undefined in the input file.Use default mk1mem = nkpt mpi_setup: With nkpt_me=2 and mk1mem = 50, ground state wf handled in core. Resetting mk1mem to nkpt_me to save memory space. --- !WARNING src_file: m_mpi_setup.F90 src_line: 701 message: | Your number of spins*k-points (=50) will not distribute correctly with the current number of processors (=48). You will leave some empty. YOU ARE STRONGLY ADVICED TO ACTIVATE AUTOMATIC PARALLELIZATION! PUT "AUTOPARAL=1" IN THE INPUT FILE. ... For input ecut= 1.837466E+01 best grid ngfft= 27 27 100 max ecut= 1.905257E+01 ==== FFT mesh ==== FFT mesh divisions ........................ 27 27 100 Augmented FFT divisions ................... 27 27 100 FFT algorithm ............................. 312 FFT cache size ............................ 16 getmpw: optimal value of mpw= 3517 npfft, npband, npspinor and npkpt: 1 1 1 48 --- !WARNING src_file: m_mpinfo.F90 src_line: 2541 message: | nkpt*nsppol (260) is not a multiple of nproc_kpt (48) The k-point parallelisation is not efficient. ... mpi_setup: mkmem undefined in the input file.Use default mkmem = nkpt mpi_setup: With nkpt_me=6 and mkmem = 260, ground state wf handled in core. Resetting mkmem to nkpt_me to save memory space. mpi_setup: mkqmem undefined in the input file.Use default mkqmem = nkpt mpi_setup: With nkpt_me=6 and mkqmem = 260, ground state wf handled in core. Resetting mkqmem to nkpt_me to save memory space. mpi_setup: mk1mem undefined in the input file.Use default mk1mem = nkpt mpi_setup: With nkpt_me=6 and mk1mem = 260, ground state wf handled in core. Resetting mk1mem to nkpt_me to save memory space. For input ecut= 1.837466E+01 best grid ngfft= 27 27 100 max ecut= 1.905257E+01 ==== FFT mesh ==== FFT mesh divisions ........................ 27 27 100 Augmented FFT divisions ................... 27 27 100 FFT algorithm ............................. 312 FFT cache size ............................ 16 getmpw: optimal value of mpw= 3517 npfft, npband, npspinor and npkpt: 1 1 1 48 mpi_setup: mkmem undefined in the input file.Use default mkmem = nkpt mpi_setup: With nkpt_me=12 and mkmem = 512, ground state wf handled in core. Resetting mkmem to nkpt_me to save memory space. mpi_setup: mkqmem undefined in the input file.Use default mkqmem = nkpt mpi_setup: With nkpt_me=12 and mkqmem = 512, ground state wf handled in core. Resetting mkqmem to nkpt_me to save memory space. mpi_setup: mk1mem undefined in the input file.Use default mk1mem = nkpt mpi_setup: With nkpt_me=12 and mk1mem = 512, ground state wf handled in core. Resetting mk1mem to nkpt_me to save memory space. For input ecut= 1.837466E+01 best grid ngfft= 27 27 100 max ecut= 1.905257E+01 ==== FFT mesh ==== FFT mesh divisions ........................ 27 27 100 Augmented FFT divisions ................... 27 27 100 FFT algorithm ............................. 312 FFT cache size ............................ 16 getmpw: optimal value of mpw= 3517 getmpw: optimal value of mpw= 3517 DATASET 101 : space group P6_3/m m c (#194); Bravais hP (primitive hexag.) 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 101. intxc = 0 ionmov = 0 iscf = 4 lmnmax = 6 lnmax = 6 mgfft = 100 mpssoang = 3 mqgrid = 4911 natom = 6 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 24 n1xccc = 0 ntypat = 2 occopt = 1 xclevel = 2 - mband = 47 mffmem = 1 mkmem = 2 mpw = 3517 nfft = 72900 nkpt = 50 ================================================================================ P This job should need less than 23.306 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 126.115 Mbytes ; DEN or POT disk file : 0.558 Mbytes. ================================================================================ Biggest array : cg(disk), with 5.0465 MBytes. memana : allocated an array of 5.047 Mbytes, for testing purposes. memana: allocated 23.306Mbytes, for testing purposes. The job will continue. DATASET 1 : space group P1 (# 1); Bravais aP (primitive triclinic) 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 1. intxc = 0 ionmov = 0 iscf = 4 lmnmax = 6 lnmax = 6 mgfft = 100 mpssoang = 3 mqgrid = 4911 natom = 6 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 1 n1xccc = 0 ntypat = 2 occopt = 1 xclevel = 2 - mband = 46 mffmem = 1 mkmem = 6 mpw = 3517 nfft = 72900 nkpt = 260 ================================================================================ P This job should need less than 33.010 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 641.837 Mbytes ; DEN or POT disk file : 0.558 Mbytes. ================================================================================ Biggest array : cg(disk), with 14.8136 MBytes. memana : allocated an array of 14.814 Mbytes, for testing purposes. memana: allocated 33.010Mbytes, for testing purposes. The job will continue. DATASET 3 : space group P1 (# 1); Bravais aP (primitive triclinic) getdim_nloc : deduce lmnmax = 18, lnmax = 6, lmnmaxso= 18, lnmaxso= 6. memorf : analysis of memory needs ================================================================================ Values of the parameters that define the memory need for DATASET 3 (RF). intxc = 0 iscf = 4 lmnmax = 6 lnmax = 6 mgfft = 100 mpssoang = 3 mqgrid = 4911 natom = 6 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 1 n1xccc = 0 ntypat = 2 occopt = 1 xclevel = 2 - mband = 46 mffmem = 1 mkmem = 12 - mkqmem = 12 mk1mem = 12 mpw = 3517 nfft = 72900 nkpt = 512 ================================================================================ P This job should need less than 126.091 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 1263.924 Mbytes ; DEN or POT disk file : 0.558 Mbytes. ================================================================================ Biggest array : cg(disk), with 29.6252 MBytes. memana : allocated an array of 29.625 Mbytes, for testing purposes. memana: allocated 126.091Mbytes, for testing purposes. The job will continue. -------------------------------------------------------------------------------- ------------- Echo of variables that govern the present computation ------------ -------------------------------------------------------------------------------- - - outvars: echo of selected default values - iomode0 = 0 , fftalg0 =312 , wfoptalg0 = 0 - - outvars: echo of global parameters not present in the input file - max_nthreads = 0 - -outvars: echo values of preprocessed input variables -------- acell 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr amu 9.59400000E+01 7.89600000E+01 berryopt101 0 berryopt1 4 berryopt3 4 ecut 1.83746627E+01 Hartree efield 0.00000000E+00 0.00000000E+00 5.00000000E-04 - fftalg 312 getwfk101 0 getwfk1 101 getwfk3 1 iscf 4 istwfk101 2 0 0 0 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4 0 0 0 5 0 0 0 0 0 istwfk1 1 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 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 istwfk3 1 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 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 outvar_i_n : Printing only first 50 k-points. ixc 11 jdtset 101 1 3 kpt101 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.25000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 3.75000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 0.00000000E+00 1.25000000E-01 1.25000000E-01 0.00000000E+00 2.50000000E-01 1.25000000E-01 0.00000000E+00 3.75000000E-01 1.25000000E-01 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 3.75000000E-01 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.25000000E-01 1.25000000E-01 0.00000000E+00 1.25000000E-01 2.50000000E-01 0.00000000E+00 1.25000000E-01 3.75000000E-01 0.00000000E+00 1.25000000E-01 5.00000000E-01 0.00000000E+00 1.25000000E-01 1.25000000E-01 1.25000000E-01 1.25000000E-01 2.50000000E-01 1.25000000E-01 1.25000000E-01 3.75000000E-01 1.25000000E-01 1.25000000E-01 2.50000000E-01 2.50000000E-01 1.25000000E-01 3.75000000E-01 2.50000000E-01 1.25000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 1.25000000E-01 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 2.50000000E-01 3.75000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 0.00000000E+00 2.50000000E-01 1.25000000E-01 1.25000000E-01 2.50000000E-01 2.50000000E-01 1.25000000E-01 2.50000000E-01 3.75000000E-01 1.25000000E-01 2.50000000E-01 2.50000000E-01 2.50000000E-01 2.50000000E-01 3.75000000E-01 2.50000000E-01 2.50000000E-01 0.00000000E+00 0.00000000E+00 3.75000000E-01 1.25000000E-01 0.00000000E+00 3.75000000E-01 2.50000000E-01 0.00000000E+00 3.75000000E-01 3.75000000E-01 0.00000000E+00 3.75000000E-01 5.00000000E-01 0.00000000E+00 3.75000000E-01 1.25000000E-01 1.25000000E-01 3.75000000E-01 2.50000000E-01 1.25000000E-01 3.75000000E-01 3.75000000E-01 1.25000000E-01 3.75000000E-01 2.50000000E-01 2.50000000E-01 3.75000000E-01 3.75000000E-01 2.50000000E-01 3.75000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 1.25000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 3.75000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 1.25000000E-01 1.25000000E-01 5.00000000E-01 2.50000000E-01 1.25000000E-01 5.00000000E-01 3.75000000E-01 1.25000000E-01 5.00000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 3.75000000E-01 2.50000000E-01 5.00000000E-01 kpt1 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.25000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 3.75000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.25000000E-01 0.00000000E+00 1.25000000E-01 1.25000000E-01 0.00000000E+00 2.50000000E-01 1.25000000E-01 0.00000000E+00 3.75000000E-01 1.25000000E-01 0.00000000E+00 5.00000000E-01 1.25000000E-01 0.00000000E+00 -3.75000000E-01 1.25000000E-01 0.00000000E+00 -2.50000000E-01 1.25000000E-01 0.00000000E+00 -1.25000000E-01 1.25000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 1.25000000E-01 2.50000000E-01 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 3.75000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 -3.75000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 2.50000000E-01 0.00000000E+00 -1.25000000E-01 2.50000000E-01 0.00000000E+00 0.00000000E+00 3.75000000E-01 0.00000000E+00 1.25000000E-01 3.75000000E-01 0.00000000E+00 2.50000000E-01 3.75000000E-01 0.00000000E+00 3.75000000E-01 3.75000000E-01 0.00000000E+00 5.00000000E-01 3.75000000E-01 0.00000000E+00 -3.75000000E-01 3.75000000E-01 0.00000000E+00 -2.50000000E-01 3.75000000E-01 0.00000000E+00 -1.25000000E-01 3.75000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 1.25000000E-01 5.00000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 0.00000000E+00 3.75000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.25000000E-01 1.25000000E-01 0.00000000E+00 1.25000000E-01 2.50000000E-01 0.00000000E+00 1.25000000E-01 3.75000000E-01 0.00000000E+00 1.25000000E-01 5.00000000E-01 0.00000000E+00 1.25000000E-01 -3.75000000E-01 0.00000000E+00 1.25000000E-01 -2.50000000E-01 0.00000000E+00 1.25000000E-01 -1.25000000E-01 0.00000000E+00 1.25000000E-01 0.00000000E+00 1.25000000E-01 1.25000000E-01 1.25000000E-01 1.25000000E-01 1.25000000E-01 2.50000000E-01 1.25000000E-01 1.25000000E-01 3.75000000E-01 1.25000000E-01 1.25000000E-01 5.00000000E-01 1.25000000E-01 1.25000000E-01 -3.75000000E-01 1.25000000E-01 1.25000000E-01 -2.50000000E-01 1.25000000E-01 1.25000000E-01 -1.25000000E-01 1.25000000E-01 1.25000000E-01 kpt3 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.25000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 3.75000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 0.00000000E+00 -3.75000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 0.00000000E+00 0.00000000E+00 -1.25000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.25000000E-01 0.00000000E+00 1.25000000E-01 1.25000000E-01 0.00000000E+00 2.50000000E-01 1.25000000E-01 0.00000000E+00 3.75000000E-01 1.25000000E-01 0.00000000E+00 5.00000000E-01 1.25000000E-01 0.00000000E+00 -3.75000000E-01 1.25000000E-01 0.00000000E+00 -2.50000000E-01 1.25000000E-01 0.00000000E+00 -1.25000000E-01 1.25000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 1.25000000E-01 2.50000000E-01 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 3.75000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 -3.75000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 2.50000000E-01 0.00000000E+00 -1.25000000E-01 2.50000000E-01 0.00000000E+00 0.00000000E+00 3.75000000E-01 0.00000000E+00 1.25000000E-01 3.75000000E-01 0.00000000E+00 2.50000000E-01 3.75000000E-01 0.00000000E+00 3.75000000E-01 3.75000000E-01 0.00000000E+00 5.00000000E-01 3.75000000E-01 0.00000000E+00 -3.75000000E-01 3.75000000E-01 0.00000000E+00 -2.50000000E-01 3.75000000E-01 0.00000000E+00 -1.25000000E-01 3.75000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 1.25000000E-01 5.00000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 0.00000000E+00 3.75000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 -3.75000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 0.00000000E+00 -1.25000000E-01 5.00000000E-01 0.00000000E+00 0.00000000E+00 -3.75000000E-01 0.00000000E+00 1.25000000E-01 -3.75000000E-01 0.00000000E+00 2.50000000E-01 -3.75000000E-01 0.00000000E+00 3.75000000E-01 -3.75000000E-01 0.00000000E+00 5.00000000E-01 -3.75000000E-01 0.00000000E+00 -3.75000000E-01 -3.75000000E-01 0.00000000E+00 -2.50000000E-01 -3.75000000E-01 0.00000000E+00 -1.25000000E-01 -3.75000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 0.00000000E+00 1.25000000E-01 -2.50000000E-01 0.00000000E+00 outvar_i_n : Printing only first 50 k-points. kptopt101 1 kptopt1 2 kptopt3 3 kptrlatt 8 0 0 0 8 0 0 0 8 kptrlen 5.18667239E+01 P mkmem101 2 P mkmem1 6 P mkmem3 12 P mkqmem101 2 P mkqmem1 6 P mkqmem3 12 P mk1mem101 2 P mk1mem1 6 P mk1mem3 12 natom 6 nband101 47 nband1 46 nband3 46 ndtset 3 ngfft 27 27 100 nkpt101 50 nkpt1 260 nkpt3 512 nqpt101 0 nqpt1 0 nqpt3 1 nstep 2000 nsym101 24 nsym1 1 nsym3 1 ntypat 2 occ101 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 occ1 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 occ3 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 optdriver101 0 optdriver1 0 optdriver3 1 prtden101 0 prtden1 1 prtden3 1 rfasr 1 rfatpol 1 6 rfdir 1 1 1 rfphon101 0 rfphon1 0 rfphon3 1 rprim 6.4833404819E+00 -5.3205339519E-30 0.0000000000E+00 -3.2416702409E+00 5.6147375586E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.5446501331E+01 spgroup101 194 spgroup1 1 spgroup3 1 symafm101 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 symafm1 1 symafm3 1 symrel101 1 0 0 0 1 0 0 0 1 1 1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 1 0 1 0 -1 -1 0 0 0 1 -1 0 0 1 1 0 0 0 1 1 1 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 1 -1 -1 0 0 1 0 0 0 1 1 0 0 -1 -1 0 0 0 1 0 -1 0 1 1 0 0 0 1 -1 -1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 1 -1 0 0 0 -1 0 0 0 -1 -1 -1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 1 1 0 0 0 -1 1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 1 0 0 0 -1 1 0 0 0 1 0 0 0 -1 1 1 0 0 -1 0 0 0 -1 -1 0 0 1 1 0 0 0 -1 0 1 0 -1 -1 0 0 0 -1 1 1 0 -1 0 0 0 0 -1 0 1 0 1 0 0 0 0 -1 symrel1 1 0 0 0 1 0 0 0 1 symrel3 1 0 0 0 1 0 0 0 1 tnons101 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 0.5000000 -0.0000000 -0.0000000 0.5000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 0.5000000 -0.0000000 -0.0000000 0.5000000 -0.0000000 -0.0000000 0.5000000 -0.0000000 -0.0000000 0.5000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 tnons1 0.0000000 0.0000000 0.0000000 tnons3 0.0000000 0.0000000 0.0000000 toldfe101 1.00000000E-11 Hartree toldfe1 1.00000000E-11 Hartree toldfe3 0.00000000E+00 Hartree tolvrs101 0.00000000E+00 tolvrs1 0.00000000E+00 tolvrs3 1.00000000E-10 typat 1 1 2 2 2 2 vdw_tol_3bt 1.00000000E-10 vdw_xc 7 wtk101 0.00195 0.01172 0.01172 0.01172 0.00586 0.01172 0.02344 0.02344 0.01172 0.01172 0.00391 0.02344 0.02344 0.02344 0.01172 0.02344 0.04688 0.04688 0.02344 0.02344 0.00391 0.02344 0.02344 0.02344 0.01172 0.02344 0.04688 0.04688 0.02344 0.02344 0.00391 0.02344 0.02344 0.02344 0.01172 0.02344 0.04688 0.04688 0.02344 0.02344 0.00195 0.01172 0.01172 0.01172 0.00586 0.01172 0.02344 0.02344 0.01172 0.01172 wtk1 0.00195 0.00391 0.00391 0.00391 0.00195 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00195 0.00391 0.00391 0.00391 0.00195 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391 wtk3 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195 outvars : Printing only first 50 k-points. xangst -1.9111868268E-15 1.9807940988E+00 3.3664271357E+00 1.7154180093E+00 9.9039704941E-01 1.0099281407E+01 -1.9111868268E-15 1.9807940988E+00 8.4747288208E+00 1.7154180093E+00 9.9039704941E-01 4.9909797218E+00 1.7154180093E+00 9.9039704941E-01 1.7418745495E+00 -1.9111868268E-15 1.9807940988E+00 1.1723833993E+01 xcart -3.6116196914E-15 3.7431583724E+00 6.3616253327E+00 3.2416702409E+00 1.8715791862E+00 1.9084875998E+01 -3.6116196914E-15 3.7431583724E+00 1.6014916522E+01 3.2416702409E+00 1.8715791862E+00 9.4315848089E+00 3.2416702409E+00 1.8715791862E+00 3.2916658565E+00 -3.6116196914E-15 3.7431583724E+00 2.2154835474E+01 xred 3.3333333333E-01 6.6666666667E-01 2.5000000000E-01 6.6666666667E-01 3.3333333333E-01 7.5000000000E-01 3.3333333333E-01 6.6666666667E-01 6.2935632344E-01 6.6666666667E-01 3.3333333333E-01 3.7064367656E-01 6.6666666667E-01 3.3333333333E-01 1.2935632344E-01 3.3333333333E-01 6.6666666667E-01 8.7064367656E-01 znucl 42.00000 34.00000 ================================================================================ chkinp: Checking input parameters for consistency, jdtset= 101. chkinp: Checking input parameters for consistency, jdtset= 1. chkinp: Checking input parameters for consistency, jdtset= 3. DATA TYPE INFORMATION: REAL: Data type name: REAL(DP) Kind value: 8 Precision: 15 Smallest nonnegligible quantity relative to 1: 0.22204460E-15 Smallest positive number: 0.22250739-307 Largest representable number: 0.17976931+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 ................ 2147483647 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 .................. 1.0000000000000001E-009 ================================================================================ == DATASET 101 ================================================================ - nproc = 48 -> not optimal: autoparal keyword recommended in input file --- !COMMENT src_file: m_xgScalapack.F90 src_line: 251 message: | xgScalapack in auto mode ... getdim_nloc : deduce lmnmax = 18, lnmax = 6, lmnmaxso= 18, lnmaxso= 6. Exchange-correlation functional for the present dataset will be: GGA: Perdew-Burke-Ernzerhof functional - ixc=11 Citation for XC functional: J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996) --- !WARNING src_file: m_fftw3.F90 src_line: 2637 message: | Using FFTW3 with threads but HAVE_OPENMP is not defined! ... --- !WARNING src_file: m_fftw3.F90 src_line: 2556 message: | Using FFTW3 with threads but HAVE_OPENMP is not defined! ... Unit cell volume ucvol= 9.2631004E+02 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 27 27 100 ecut(hartree)= 18.375 => boxcut(ratio)= 2.03656 kpgio: loop on k-points done in parallel - pspini: atom type 1 psp file is mo.oncvpsp.psp8 - pspatm: opening atomic psp file mo.oncvpsp.psp8 - Mo ONCVPSP-3.3.1 r_core= 1.45541 1.45541 1.35488 - 42.00000 14.00000 180410 znucl, zion, pspdat 8 11 2 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well 5.99000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg nproj 2 2 2 extension_switch 1 valence charge integrates to: 13.910619929066671 pspatm : epsatm= 15.15610468 --- l ekb(1:nproj) --> 0 13.833287 1.350687 1 8.015347 1.134034 2 2.765699 0.969071 pspatm: atomic psp has been read and splines computed - pspini: atom type 2 psp file is se.oncvpsp.psp8 - pspatm: opening atomic psp file se.oncvpsp.psp8 - Se ONCVPSP-3.3.1 r_core= 1.81943 1.50330 1.90835 - 34.00000 16.00000 180415 znucl, zion, pspdat 8 11 2 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well 5.99000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg nproj 2 2 2 extension_switch 1 valence charge integrates to: 15.981819526092780 pspatm : epsatm= 28.35218082 --- l ekb(1:nproj) --> 0 8.980642 1.012006 1 6.803691 1.279695 2 -9.256960 -3.748206 pspatm: atomic psp has been read and splines computed 1.32223258E+04 ecore*ucvol(ha*bohr**3) ==== Info on pseudopotentials ==== Norm-conserving pseudopotentials Number of pseudopotentials .. 2 Number of types of atoms .. 2 Scalar calculation (no spin-orbit term) Nonlocal part applied using Legendre polynomials 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 .. 6 Info on the Q-grid used for form factors in spline form: Number of q-points for radial functions ffspl .. 4911 Number of q-points for vlspl ................... 4911 vloc is computed in Reciprocal Space model core charge treated in real-space XC functional for type 1 is 11 Pseudo valence available: yes XC functional for type 2 is 11 Pseudo valence available: yes wfconv: 47 bands initialized randomly with npw= 1759, for ikpt= 1 wfconv: 47 bands initialized randomly with npw= 3481, for ikpt= 2 _setup2: Arith. and geom. avg. npw (full set) are 3484.682 3484.670 initro: for itypat= 1, take pseudo charge density from pp file initro: for itypat= 2, take pseudo charge density from pp file --- !WARNING src_file: m_fftw3.F90 src_line: 2637 message: | Using FFTW3 with threads but HAVE_OPENMP is not defined! ... ================================================================================ getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 27 27 100 ecut(hartree)= 18.375 => boxcut(ratio)= 2.03656 ====> STARTING DFT-D3 computation Begin the computation of the Coordination Numbers (CN) required for DFT-D3 energy corrections... ... Done. max(CN) = 8.10191 (atom 1) ; min(CN) = 3.74780 (atom 5) Begin the computation of the C6(CN) required for DFT-D3 energy corrections... ... Done. max(C6) =******** ; min(C6) =******** Begin the computation of pair-wise term of DFT-D3 energy contribution... ...Done. -------------------------------------------------------------- Van der Waals DFT-D3 semi-empirical dispersion potential with Becke-Jonhson (BJ) refined by Grimme et al. J. Comput. Chem. 32, 1456 (2011) --------------------------------------------------------------- Scaling factors: s6 = 1.000, s8 = 0.787 Damping parameters: a1 = 0.429, a2 = 4.441 Cut-off radius = 1.22451E+02 Bohr Number of pairs contributing = 298872 DFT-D3 (no 3-body) energy contribution = -9.13794E-02 Ha --------------------------------------------------------------- 3-Body Term Contribution: Number of shells considered = 23 Additional 3-body contribution = 6.40062170248E-03 Ha Total E (2-body and 3-body) = -8.49787322824E-02Ha ---------------------------------------------------------------- --- !WARNING src_file: m_drivexc.F90 src_line: 1076 message: | Density went too small (lower than xc_denpos) at 4 points and was set to xc_denpos = 1.00E-14. Lowest was -0.14E+00. Likely due to too low boxcut or too low ecut for pseudopotential core charge. ... ITER STEP NUMBER 1 vtorho : nnsclo_now=2, note that nnsclo,dbl_nnsclo,istep=0 0 1 Total charge density [el/Bohr^3] Maximum= 1.7856E+00 at reduced coord. 0.3333 0.6667 0.8400 Minimum= 8.2129E-03 at reduced coord. 0.1481 0.2963 0.0200 Integrated= 9.2000E+01 rhotov : is_hybrid_ncpp= F rhotov : n3xccc= 0 ETOT 1 -558.06081606598 -5.581E+02 1.303E+00 4.294E+03 scprqt: = -4.0152982E-01 hartree Simple mixing update: residual square of the potential : 1527.5871461142776 scfcv_core: previous iteration took 01:14 ITER STEP NUMBER 2 vtorho : nnsclo_now=2, note that nnsclo,dbl_nnsclo,istep=0 0 2 Total charge density [el/Bohr^3] Maximum= 1.9226E+00 at reduced coord. 0.3704 0.7037 0.9000 Minimum= 8.7595E-04 at reduced coord. 0.0000 0.0000 0.0000 Integrated= 9.2000E+01 rhotov : is_hybrid_ncpp= F rhotov : n3xccc= 0 ETOT 2 -563.30566089850 -5.245E+00 9.285E-02 8.643E+03 scprqt: = -3.6385951E-01 hartree Anderson update: residual square of the potential: 1000.8570042801084 mixing of old trial potential : 0.42439148474449834 predicted best residual square on the line: 373.49127858286266 scfcv_core: previous iteration took 04 [s] ITER STEP NUMBER 3 vtorho : nnsclo_now=1, note that nnsclo,dbl_nnsclo,istep=0 0 3 Total charge density [el/Bohr^3] Maximum= 1.9325E+00 at reduced coord. 0.3704 0.7037 0.9000 Minimum= 8.9687E-04 at reduced coord. 0.6667 0.3333 0.1300 Integrated= 9.2000E+01 rhotov : is_hybrid_ncpp= F rhotov : n3xccc= 0 ETOT 3 -564.40949954707 -1.104E+00 4.763E-02 3.406E+03 scprqt: = -3.7765076E-01 hartree Anderson (order 2) update: residual square of the potential : 508.82030201470508 mixing of old trial potentials : 0.39638179403599177 8.4214369021386418E-002 scfcv_core: previous iteration took 02 [s] ITER STEP NUMBER 4 vtorho : nnsclo_now=1, note that nnsclo,dbl_nnsclo,istep=0 0 4 Total charge density [el/Bohr^3] Maximum= 1.9102E+00 at reduced coord. 0.3704 0.7037 0.9000 Minimum= 8.8565E-04 at reduced coord. 0.6667 0.3333 0.1300 Integrated= 9.2000E+01 rhotov : is_hybrid_ncpp= F rhotov : n3xccc= 0 ETOT 4 -565.26772508244 -8.582E-01 1.297E-02 1.966E+01 scprqt: = -3.7760600E-01 hartree Anderson (order 2) update: residual square of the potential : 7.5487210008311161 mixing of old trial potentials : -4.7426921257045861E-002 4.0058278827276764E-002 scfcv_core: previous iteration took 02 [s] ITER STEP NUMBER 5 vtorho : nnsclo_now=1, note that nnsclo,dbl_nnsclo,istep=0 0 5 Total charge density [el/Bohr^3] Maximum= 1.9096E+00 at reduced coord. 0.3704 0.7037 0.9000 Minimum= 8.6682E-04 at reduced coord. 0.6667 0.3333 0.1300 Integrated= 9.2000E+01 rhotov : is_hybrid_ncpp= F rhotov : n3xccc= 0 ETOT 5 -565.28477761964 -1.705E-02 1.218E-02 1.025E+01 scprqt: = -3.7701574E-01 hartree Anderson (order 2) update: residual square of the potential : 1.0214800735292922 mixing of old trial potentials : 5.2915005908793694E-002 3.1469491885012260E-002 scfcv_core: previous iteration took 02 [s] ITER STEP NUMBER 6 vtorho : nnsclo_now=1, note that nnsclo,dbl_nnsclo,istep=0 0 6 Total charge density [el/Bohr^3] Maximum= 1.9082E+00 at reduced coord. 0.3333 0.6667 0.8400 Minimum= 8.6742E-04 at reduced coord. 0.6667 0.3333 0.1300 Integrated= 9.2000E+01 rhotov : is_hybrid_ncpp= F rhotov : n3xccc= 0 ETOT 6 -565.28734021424 -2.563E-03 1.777E-03 4.269E+00 scprqt: = -3.7752830E-01 hartree Anderson (order 2) update: residual square of the potential : 0.28510977970486845 mixing of old trial potentials : 0.10422766591674136 0.10656668832531124 scfcv_core: previous iteration took 02 [s] ITER STEP NUMBER 7 vtorho : nnsclo_now=1, note that nnsclo,dbl_nnsclo,istep=0 0 7 Total charge density [el/Bohr^3] Maximum= 1.9095E+00 at reduced coord. 0.3704 0.7037 0.9000 Minimum= 8.6544E-04 at reduced coord. 0.6667 0.3333 0.1300 Integrated= 9.2000E+01 rhotov : is_hybrid_ncpp= F rhotov : n3xccc= 0 ETOT 7 -565.28822888941 -8.887E-04 2.432E-03 1.057E-01 scprqt: = -3.7750625E-01 hartree Anderson (order 2) update: residual square of the potential : 1.2360741836117763E-002 mixing of old trial potentials : 8.8784470492716955E-002 -7.4450909256127420E-002 scfcv_core: previous iteration took 02 [s] ITER STEP NUMBER 8 vtorho : nnsclo_now=1, note that nnsclo,dbl_nnsclo,istep=0 0 8 Total charge density [el/Bohr^3] Maximum= 1.9090E+00 at reduced coord. 0.3704 0.7037 0.9000 Minimum= 8.6622E-04 at reduced coord. 0.6667 0.3333 0.1300 Integrated= 9.2000E+01 rhotov : is_hybrid_ncpp= F rhotov : n3xccc= 0 ETOT 8 -565.28835805293 -1.292E-04 4.414E-04 5.377E-02 scprqt: = -3.7758690E-01 hartree Anderson (order 2) update: residual square of the potential : 3.0421969735614069E-003 mixing of old trial potentials : -9.1135928698992938E-002 -9.5965072226733422E-002 scfcv_core: previous iteration took 02 [s] ITER STEP NUMBER 9 vtorho : nnsclo_now=1, note that nnsclo,dbl_nnsclo,istep=0 0 9 Total charge density [el/Bohr^3] Maximum= 1.9092E+00 at reduced coord. 0.3704 0.7037 0.9000 Minimum= 8.6606E-04 at reduced coord. 0.6667 0.3333 0.1300 Integrated= 9.2000E+01 rhotov : is_hybrid_ncpp= F rhotov : n3xccc= 0 ETOT 9 -565.28840688703 -4.883E-05 9.120E-04 1.680E-03 scprqt: = -3.7759992E-01 hartree Anderson (order 2) update: residual square of the potential : 2.9415671603841818E-004 mixing of old trial potentials : -1.5720662828145292E-002 -6.8075707563307039E-002 scfcv_core: previous iteration took 02 [s] ITER STEP NUMBER 10 vtorho : nnsclo_now=1, note that nnsclo,dbl_nnsclo,istep=0 0 10 Total charge density [el/Bohr^3] Maximum= 1.9091E+00 at reduced coord. 0.3704 0.7037 0.9000 Minimum= 8.6602E-04 at reduced coord. 0.6667 0.3333 0.1300 Integrated= 9.2000E+01 rhotov : is_hybrid_ncpp= F rhotov : n3xccc= 0 ETOT 10 -565.28842322452 -1.634E-05 4.090E-04 2.668E-03 scprqt: = -3.7761775E-01 hartree Anderson (order 2) update: residual square of the potential : 5.2841889800783401E-004 mixing of old trial potentials : 0.58706301860646970 7.6165386043871468E-004 scfcv_core: previous iteration took 02 [s] ITER STEP NUMBER 11 vtorho : nnsclo_now=1, note that nnsclo,dbl_nnsclo,istep=0 0 11 Total charge density [el/Bohr^3] Maximum= 1.9091E+00 at reduced coord. 0.3704 0.7037 0.9000 Minimum= 8.6604E-04 at reduced coord. 0.6667 0.3333 0.1300 Integrated= 9.2000E+01 rhotov : is_hybrid_ncpp= F rhotov : n3xccc= 0 ETOT 11 -565.28843058184 -7.357E-06 6.659E-04 8.180E-04 scprqt: = -3.7760959E-01 hartree Anderson (order 2) update: residual square of the potential : 5.8734594098913562E-005 mixing of old trial potentials : 0.23095783327879069 6.2142814858541194E-002 scfcv_core: previous iteration took 02 [s] ITER STEP NUMBER 12 vtorho : nnsclo_now=1, note that nnsclo,dbl_nnsclo,istep=0 0 12 Total charge density [el/Bohr^3] Maximum= 1.9091E+00 at reduced coord. 0.3704 0.7037 0.9000 Minimum= 8.6601E-04 at reduced coord. 0.6667 0.3333 0.1300 Integrated= 9.2000E+01 rhotov : is_hybrid_ncpp= F rhotov : n3xccc= 0 ETOT 12 -565.28843329508 -2.713E-06 3.607E-04 6.119E-05 scprqt: = -3.7761280E-01 hartree Anderson (order 2) update: residual square of the potential : 5.0155492214188953E-006 mixing of old trial potentials : -0.12394820395105699 1.7802563691720976E-002 scfcv_core: previous iteration took 02 [s] ITER STEP NUMBER 13 vtorho : nnsclo_now=1, note that nnsclo,dbl_nnsclo,istep=0 0 13 Total charge density [el/Bohr^3] Maximum= 1.9091E+00 at reduced coord. 0.3704 0.7037 0.9000 Minimum= 8.6602E-04 at reduced coord. 0.6667 0.3333 0.1300 Integrated= 9.2000E+01 rhotov : is_hybrid_ncpp= F rhotov : n3xccc= 0 ETOT 13 -565.28843433823 -1.043E-06 7.117E-04 2.260E-05 scprqt: = -3.7761274E-01 hartree Anderson (order 2) update: residual square of the potential : 2.0940189598774999E-006 mixing of old trial potentials : 0.21557727675190302 -0.19946020005348242 scfcv_core: previous iteration took 02 [s] ITER STEP NUMBER 14 vtorho : nnsclo_now=1, note that nnsclo,dbl_nnsclo,istep=0 0 14 Total charge density [el/Bohr^3] Maximum= 1.9091E+00 at reduced coord. 0.3704 0.7037 0.9000 Minimum= 8.6602E-04 at reduced coord. 0.6667 0.3333 0.1300 Integrated= 9.2000E+01 rhotov : is_hybrid_ncpp= F rhotov : n3xccc= 0 ETOT 14 -565.28843476115 -4.229E-07 3.149E-04 6.388E-07 scprqt: = -3.7761384E-01 hartree Anderson (order 2) update: residual square of the potential : 6.1837541501347820E-008 mixing of old trial potentials : 2.3994872852923552E-002 -9.8071383587678362E-002 scfcv_core: previous iteration took 02 [s] ITER STEP NUMBER 15 vtorho : nnsclo_now=1, note that nnsclo,dbl_nnsclo,istep=0 0 15 Total charge density [el/Bohr^3] Maximum= 1.9091E+00 at reduced coord. 0.3704 0.7037 0.9000 Minimum= 8.6602E-04 at reduced coord. 0.6667 0.3333 0.1300 Integrated= 9.2000E+01 rhotov : is_hybrid_ncpp= F rhotov : n3xccc= 0 ETOT 15 -565.28843493131 -1.702E-07 7.299E-04 1.401E-07 scprqt: = -3.7761374E-01 hartree Anderson (order 2) update: residual square of the potential : 3.9856104550011735E-008 mixing of old trial potentials : 0.37899894314260646 -9.3740450859842631E-002 scfcv_core: previous iteration took 02 [s] ITER STEP NUMBER 16 vtorho : nnsclo_now=1, note that nnsclo,dbl_nnsclo,istep=0 0 16 Total charge density [el/Bohr^3] Maximum= 1.9091E+00 at reduced coord. 0.3704 0.7037 0.9000 Minimum= 8.6602E-04 at reduced coord. 0.6667 0.3333 0.1300 Integrated= 9.2000E+01 rhotov : is_hybrid_ncpp= F rhotov : n3xccc= 0 ETOT 16 -565.28843500086 -6.955E-08 2.919E-04 5.007E-09 scprqt: = -3.7761391E-01 hartree Anderson (order 2) update: residual square of the potential : 2.4519461988828707E-009 mixing of old trial potentials : 5.8957859920463596E-002 -3.0108973701517840E-003 scfcv_core: previous iteration took 02 [s] ITER STEP NUMBER 17 vtorho : nnsclo_now=1, note that nnsclo,dbl_nnsclo,istep=0 0 17 Total charge density [el/Bohr^3] Maximum= 1.9091E+00 at reduced coord. 0.3704 0.7037 0.9000 Minimum= 8.6602E-04 at reduced coord. 0.6667 0.3333 0.1300 Integrated= 9.2000E+01 rhotov : is_hybrid_ncpp= F rhotov : n3xccc= 0 ETOT 17 -565.28843502938 -2.852E-08 6.345E-04 1.154E-08 scprqt: = -3.7761387E-01 hartree Anderson (order 2) update: residual square of the potential : 2.2829608698588926E-009 mixing of old trial potentials : 0.45055289677254773 -2.7736370914895302E-002 scfcv_core: previous iteration took 02 [s] ITER STEP NUMBER 18 vtorho : nnsclo_now=1, note that nnsclo,dbl_nnsclo,istep=0 0 18 Total charge density [el/Bohr^3] Maximum= 1.9091E+00 at reduced coord. 0.3704 0.7037 0.9000 Minimum= 8.6602E-04 at reduced coord. 0.6667 0.3333 0.1300 Integrated= 9.2000E+01 rhotov : is_hybrid_ncpp= F rhotov : n3xccc= 0 ETOT 18 -565.28843504119 -1.181E-08 2.316E-04 8.201E-09 scprqt: = -3.7761389E-01 hartree Anderson (order 2) update: residual square of the potential : 1.5539098095637402E-009 mixing of old trial potentials : 0.24032999502802313 0.26409707042427277 scfcv_core: previous iteration took 02 [s] ITER STEP NUMBER 19 vtorho : nnsclo_now=1, note that nnsclo,dbl_nnsclo,istep=0 0 19 Total charge density [el/Bohr^3] Maximum= 1.9091E+00 at reduced coord. 0.3704 0.7037 0.9000 Minimum= 8.6602E-04 at reduced coord. 0.6667 0.3333 0.1300 Integrated= 9.2000E+01 rhotov : is_hybrid_ncpp= F rhotov : n3xccc= 0 ETOT 19 -565.28843504608 -4.894E-09 4.784E-04 2.011E-08 scprqt: = -3.7761389E-01 hartree Anderson (order 2) update: residual square of the potential : 2.4703957881827224E-009 mixing of old trial potentials : 0.71991414833842715 -0.46233353817813688 scfcv_core: previous iteration took 02 [s] ITER STEP NUMBER 20 vtorho : nnsclo_now=1, note that nnsclo,dbl_nnsclo,istep=0 0 20 Total charge density [el/Bohr^3] Maximum= 1.9091E+00 at reduced coord. 0.3704 0.7037 0.9000 Minimum= 8.6602E-04 at reduced coord. 0.6667 0.3333 0.1300 Integrated= 9.2000E+01 rhotov : is_hybrid_ncpp= F rhotov : n3xccc= 0 ETOT 20 -565.28843504812 -2.039E-09 1.638E-04 1.629E-10 scprqt: = -3.7761389E-01 hartree Anderson (order 2) update: residual square of the potential : 4.0466616518865759E-011 mixing of old trial potentials : -4.1264773846323308E-002 -3.8945478821228063E-002 scfcv_core: previous iteration took 02 [s] ITER STEP NUMBER 21 vtorho : nnsclo_now=1, note that nnsclo,dbl_nnsclo,istep=0 0 21 Total charge density [el/Bohr^3] Maximum= 1.9091E+00 at reduced coord. 0.3704 0.7037 0.9000 Minimum= 8.6602E-04 at reduced coord. 0.6667 0.3333 0.1300 Integrated= 9.2000E+01 rhotov : is_hybrid_ncpp= F rhotov : n3xccc= 0 ETOT 21 -565.28843504898 -8.588E-10 3.634E-04 1.571E-09 scprqt: = -3.7761389E-01 hartree Anderson (order 2) update: residual square of the potential : 2.3558289927356701E-010 mixing of old trial potentials : 0.44763190652242490 -0.25627681508268108 scfcv_core: previous iteration took 02 [s] ITER STEP NUMBER 22 vtorho : nnsclo_now=1, note that nnsclo,dbl_nnsclo,istep=0 0 22 Total charge density [el/Bohr^3] Maximum= 1.9091E+00 at reduced coord. 0.3704 0.7037 0.9000 Minimum= 8.6602E-04 at reduced coord. 0.6667 0.3333 0.1300 Integrated= 9.2000E+01 rhotov : is_hybrid_ncpp= F rhotov : n3xccc= 0 ETOT 22 -565.28843504935 -3.722E-10 1.262E-04 1.409E-11 scprqt: = -3.7761389E-01 hartree Anderson (order 2) update: residual square of the potential : 5.9163503221881244E-012 mixing of old trial potentials : 9.2357880135373632E-002 -0.15708733931563823 scfcv_core: previous iteration took 02 [s] ITER STEP NUMBER 23 vtorho : nnsclo_now=1, note that nnsclo,dbl_nnsclo,istep=0 0 23 Total charge density [el/Bohr^3] Maximum= 1.9091E+00 at reduced coord. 0.3704 0.7037 0.9000 Minimum= 8.6602E-04 at reduced coord. 0.6667 0.3333 0.1300 Integrated= 9.2000E+01 rhotov : is_hybrid_ncpp= F rhotov : n3xccc= 0 ETOT 23 -565.28843504950 -1.484E-10 3.404E-04 1.650E-10 scprqt: = -3.7761389E-01 hartree Anderson (order 2) update: residual square of the potential : 2.5968225562589731E-011 mixing of old trial potentials : 0.36821762719838269 -0.26991565584074267 scfcv_core: previous iteration took 02 [s] ITER STEP NUMBER 24 vtorho : nnsclo_now=1, note that nnsclo,dbl_nnsclo,istep=0 0 24 Total charge density [el/Bohr^3] Maximum= 1.9091E+00 at reduced coord. 0.3704 0.7037 0.9000 Minimum= 8.6602E-04 at reduced coord. 0.6667 0.3333 0.1300 Integrated= 9.2000E+01 rhotov : is_hybrid_ncpp= F rhotov : n3xccc= 0 ETOT 24 -565.28843504957 -6.730E-11 1.111E-04 2.107E-12 scprqt: = -3.7761389E-01 hartree Anderson (order 2) update: residual square of the potential : 7.1659921523278820E-013 mixing of old trial potentials : 6.6771118407756083E-002 -0.30031048315590564 scfcv_core: previous iteration took 02 [s] ITER STEP NUMBER 25 vtorho : nnsclo_now=1, note that nnsclo,dbl_nnsclo,istep=0 0 25 Total charge density [el/Bohr^3] Maximum= 1.9091E+00 at reduced coord. 0.3704 0.7037 0.9000 Minimum= 8.6602E-04 at reduced coord. 0.6667 0.3333 0.1300 Integrated= 9.2000E+01 rhotov : is_hybrid_ncpp= F rhotov : n3xccc= 0 ETOT 25 -565.28843504959 -2.910E-11 2.952E-04 7.959E-12 scprqt: = -3.7761389E-01 hartree Anderson (order 2) update: residual square of the potential : 1.6090226749423448E-012 mixing of old trial potentials : 0.28930373684573008 -0.18590635721783000 scfcv_core: previous iteration took 02 [s] ITER STEP NUMBER 26 vtorho : nnsclo_now=1, note that nnsclo,dbl_nnsclo,istep=0 0 26 Total charge density [el/Bohr^3] Maximum= 1.9091E+00 at reduced coord. 0.3704 0.7037 0.9000 Minimum= 8.6602E-04 at reduced coord. 0.6667 0.3333 0.1300 Integrated= 9.2000E+01 rhotov : is_hybrid_ncpp= F rhotov : n3xccc= 0 ETOT 26 -565.28843504962 -2.558E-11 9.125E-05 7.471E-13 scprqt: = -3.7761389E-01 hartree Anderson (order 2) update: residual square of the potential : 2.2823744674287252E-013 mixing of old trial potentials : 0.12251706707377519 -0.74500986503411726 scfcv_core: previous iteration took 02 [s] ITER STEP NUMBER 27 vtorho : nnsclo_now=1, note that nnsclo,dbl_nnsclo,istep=0 0 27 Total charge density [el/Bohr^3] Maximum= 1.9091E+00 at reduced coord. 0.3704 0.7037 0.9000 Minimum= 8.6602E-04 at reduced coord. 0.6667 0.3333 0.1300 Integrated= 9.2000E+01 rhotov : is_hybrid_ncpp= F rhotov : n3xccc= 0 ETOT 27 -565.28843504961 1.046E-11 2.384E-04 9.088E-13 scprqt: = -3.7761389E-01 hartree Anderson (order 2) update: residual square of the potential : 2.7940721168046124E-013 mixing of old trial potentials : 0.53612324467148498 0.18177562558394070 scfcv_core: previous iteration took 02 [s] ITER STEP NUMBER 28 vtorho : nnsclo_now=1, note that nnsclo,dbl_nnsclo,istep=0 0 28 Total charge density [el/Bohr^3] Maximum= 1.9091E+00 at reduced coord. 0.3704 0.7037 0.9000 Minimum= 8.6602E-04 at reduced coord. 0.6667 0.3333 0.1300 Integrated= 9.2000E+01 rhotov : is_hybrid_ncpp= F rhotov : n3xccc= 0 ETOT 28 -565.28843504961 4.775E-12 7.055E-05 3.821E-13 scprqt: = -3.7761389E-01 hartree Anderson (order 2) update: residual square of the potential : 2.1005172736551674E-013 mixing of old trial potentials : 0.50548999084134549 -0.24342341948591179 scfcv_core: previous iteration took 02 [s] ITER STEP NUMBER 29 vtorho : nnsclo_now=1, note that nnsclo,dbl_nnsclo,istep=0 0 29 Total charge density [el/Bohr^3] Maximum= 1.9091E+00 at reduced coord. 0.3704 0.7037 0.9000 Minimum= 8.6602E-04 at reduced coord. 0.6667 0.3333 0.1300 Integrated= 9.2000E+01 rhotov : is_hybrid_ncpp= F rhotov : n3xccc= 0 ETOT 29 -565.28843504962 -1.182E-11 1.811E-04 5.424E-14 scprqt: = -3.7761389E-01 hartree Anderson (order 2) update: residual square of the potential : 2.7222589949314182E-014 mixing of old trial potentials : -1.4606301470474028E-002 0.22757122613881742 scfcv_core: previous iteration took 02 [s] ITER STEP NUMBER 30 vtorho : nnsclo_now=1, note that nnsclo,dbl_nnsclo,istep=0 0 30 Total charge density [el/Bohr^3] Maximum= 1.9091E+00 at reduced coord. 0.3704 0.7037 0.9000 Minimum= 8.6602E-04 at reduced coord. 0.6667 0.3333 0.1300 Integrated= 9.2000E+01 rhotov : is_hybrid_ncpp= F rhotov : n3xccc= 0 ETOT 30 -565.28843504959 2.444E-11 5.513E-05 1.485E-13 scprqt: = -3.7761389E-01 hartree Anderson (order 2) update: residual square of the potential : 5.3107260114044499E-014 mixing of old trial potentials : 1.1212016739217434 -0.52422067452377319 scfcv_core: previous iteration took 02 [s] ITER STEP NUMBER 31 vtorho : nnsclo_now=1, note that nnsclo,dbl_nnsclo,istep=0 0 31 Total charge density [el/Bohr^3] Maximum= 1.9091E+00 at reduced coord. 0.3704 0.7037 0.9000 Minimum= 8.6602E-04 at reduced coord. 0.6667 0.3333 0.1300 Integrated= 9.2000E+01 rhotov : is_hybrid_ncpp= F rhotov : n3xccc= 0 ETOT 31 -565.28843504961 -2.240E-11 1.308E-04 5.376E-14 scprqt: = -3.7761389E-01 hartree Anderson (order 2) update: residual square of the potential : 1.3625358099265920E-014 mixing of old trial potentials : -0.63822452311764866 0.54884489532042058 scfcv_core: previous iteration took 02 [s] ITER STEP NUMBER 32 vtorho : nnsclo_now=1, note that nnsclo,dbl_nnsclo,istep=0 0 32 Total charge density [el/Bohr^3] Maximum= 1.9091E+00 at reduced coord. 0.3704 0.7037 0.9000 Minimum= 8.6602E-04 at reduced coord. 0.6667 0.3333 0.1300 Integrated= 9.2000E+01 rhotov : is_hybrid_ncpp= F rhotov : n3xccc= 0 ETOT 32 -565.28843504962 -1.137E-13 5.020E-05 1.020E-13 scprqt: = -3.7761389E-01 hartree Anderson (order 2) update: residual square of the potential : 3.1195363515573245E-014 mixing of old trial potentials : 3.3327826573793780 1.6406843133992470 scfcv_core: previous iteration took 02 [s] ITER STEP NUMBER 33 vtorho : nnsclo_now=1, note that nnsclo,dbl_nnsclo,istep=0 0 33 Total charge density [el/Bohr^3] Maximum= 1.9091E+00 at reduced coord. 0.3704 0.7037 0.9000 Minimum= 8.6602E-04 at reduced coord. 0.6667 0.3333 0.1300 Integrated= 9.2000E+01 rhotov : is_hybrid_ncpp= F rhotov : n3xccc= 0 ETOT 33 -565.28843504962 -6.708E-12 1.016E-04 2.186E-13 scprqt: = -3.7761389E-01 hartree At SCF step 33, etot is converged : for the second time, diff in etot= 6.708E-12 < toldfe= 1.000E-11 ====> STARTING DFT-D3 computation Begin the computation of the Coordination Numbers (CN) required for DFT-D3 energy corrections... ... Done. max(CN) = 8.10191 (atom 1) ; min(CN) = 3.74780 (atom 5) Begin the computation of the C6(CN) required for DFT-D3 energy corrections... ... Done. max(C6) =******** ; min(C6) =******** Begin the computation of pair-wise term of DFT-D3 energy contribution... ...Done. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 4.56034777E-02 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 4.56034777E-02 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 4.53270412E-02 sigma(2 1)= 0.00000000E+00 ================================================================================ ----iterations are completed or convergence reached---- === Gap info === >>>> For spin 1 Minimum optical gap = 1.3861 [eV], located at k-point : 0.3750 0.2500 0.0000 Fundamental gap = 0.7373 [eV], Top of valence bands at : 0.0000 0.0000 0.0000 Bottom of conduction at : 0.3750 0.2500 0.2500 Mean square residual over all n,k,spin= 23.881E-08; max= 10.158E-05 0.0000 0.0000 0.0000 1 4.66104E-06 kpt; spin; max resid(k); each band: 2.84E-18 2.67E-18 6.25E-23 6.24E-23 3.19E-23 3.19E-23 1.39E-22 2.27E-22 1.07E-22 1.98E-22 9.37E-22 9.50E-22 8.17E-22 5.51E-22 3.87E-23 7.62E-23 2.72E-22 2.73E-22 1.25E-22 1.36E-22 3.70E-22 3.70E-22 1.08E-19 1.14E-19 1.17E-20 1.18E-20 1.17E-20 1.17E-20 1.33E-20 1.35E-20 3.97E-20 4.16E-20 3.44E-19 5.66E-19 2.51E-19 2.38E-19 2.30E-19 2.16E-19 3.73E-20 1.12E-19 1.02E-19 1.12E-19 9.50E-20 4.50E-20 2.63E-18 2.58E-18 4.66E-06 0.1250 0.0000 0.0000 1 1.67961E-06 kpt; spin; max resid(k); each band: 2.68E-18 2.42E-18 2.29E-22 1.65E-22 7.68E-22 1.09E-21 3.92E-22 9.83E-23 1.51E-21 4.92E-22 7.92E-22 9.76E-22 8.02E-22 5.71E-22 3.52E-22 5.87E-22 5.92E-23 7.72E-22 5.75E-22 4.27E-22 3.20E-22 5.90E-22 1.04E-19 1.02E-19 2.40E-20 2.09E-20 1.33E-20 1.34E-20 1.61E-20 1.58E-20 3.61E-20 3.76E-20 3.45E-19 5.54E-19 2.51E-19 4.07E-19 7.82E-20 3.87E-19 3.94E-19 1.38E-19 8.81E-20 8.67E-20 9.44E-20 4.39E-20 2.62E-18 3.88E-18 1.68E-06 0.2500 0.0000 0.0000 1 5.37815E-06 kpt; spin; max resid(k); each band: 2.51E-18 2.16E-18 5.40E-22 5.96E-22 8.83E-23 1.81E-22 1.03E-21 8.72E-22 6.20E-22 4.71E-22 3.23E-22 9.53E-22 1.66E-21 6.22E-22 3.67E-22 4.90E-22 6.62E-22 4.28E-22 2.69E-22 6.94E-22 8.46E-22 1.24E-22 3.20E-20 3.54E-20 7.71E-20 8.24E-20 1.86E-20 1.85E-20 2.32E-20 2.23E-20 2.60E-20 2.69E-20 3.94E-19 5.32E-19 2.71E-19 3.26E-19 8.55E-20 5.44E-20 6.17E-20 6.02E-20 3.87E-19 5.42E-19 3.70E-20 4.46E-20 4.03E-18 2.43E-18 5.38E-06 0.3750 0.0000 0.0000 1 1.01151E-05 kpt; spin; max resid(k); each band: 1.49E-18 1.58E-18 8.75E-22 1.79E-22 1.24E-21 4.50E-22 1.50E-22 7.52E-22 1.47E-21 1.20E-21 3.21E-22 3.66E-22 6.91E-22 4.42E-22 6.49E-23 9.65E-22 2.61E-22 2.48E-22 5.22E-22 1.01E-21 8.93E-22 7.95E-22 4.44E-20 4.43E-20 2.84E-20 2.85E-20 5.81E-20 5.40E-20 2.93E-20 3.05E-20 1.33E-20 1.34E-20 3.32E-19 3.51E-19 3.29E-20 3.63E-19 2.86E-20 6.02E-19 4.86E-20 4.85E-20 4.97E-20 6.48E-20 3.45E-19 3.88E-19 3.44E-18 4.17E-18 1.01E-05 0.5000 0.0000 0.0000 1 5.05288E-06 kpt; spin; max resid(k); each band: 1.52E-18 1.37E-18 5.30E-23 7.35E-22 9.70E-22 8.60E-22 1.99E-21 1.10E-22 9.41E-22 3.11E-22 1.04E-22 4.73E-22 1.08E-21 7.30E-23 6.71E-22 1.57E-23 1.21E-21 3.19E-22 7.05E-23 7.28E-22 7.95E-22 1.13E-21 5.10E-20 5.09E-20 3.24E-20 3.13E-20 4.78E-20 4.51E-20 3.43E-20 3.56E-20 6.89E-21 6.74E-21 2.32E-19 2.54E-19 2.68E-20 2.61E-20 6.99E-19 9.94E-19 4.52E-20 4.54E-20 3.84E-20 7.02E-20 3.41E-19 1.57E-19 5.44E-18 9.41E-18 5.05E-06 0.1250 0.1250 0.0000 1 2.53126E-05 kpt; spin; max resid(k); each band: 2.56E-18 1.94E-18 2.65E-22 4.71E-22 9.39E-22 1.13E-21 2.76E-22 4.53E-22 4.24E-22 5.61E-22 6.24E-22 1.86E-22 5.60E-22 6.87E-22 7.95E-22 3.98E-22 4.96E-22 5.74E-22 7.74E-22 7.72E-22 9.14E-22 2.60E-22 2.97E-20 2.80E-20 8.63E-20 9.01E-20 1.78E-20 2.27E-20 2.13E-20 1.98E-20 2.91E-20 3.03E-20 3.67E-19 5.74E-19 2.00E-19 2.80E-19 1.03E-19 7.08E-20 6.88E-20 5.62E-20 6.55E-19 5.55E-19 4.91E-20 4.32E-20 2.78E-18 4.38E-18 2.53E-05 0.2500 0.1250 0.0000 1 4.81300E-07 kpt; spin; max resid(k); each band: 1.80E-18 1.77E-18 8.05E-22 6.15E-22 7.57E-22 1.00E-21 1.02E-21 5.68E-22 4.33E-22 4.53E-22 6.28E-22 8.08E-22 5.69E-22 7.02E-22 4.71E-22 7.53E-22 8.42E-22 5.89E-22 9.03E-22 7.56E-22 6.09E-22 3.73E-22 4.09E-20 4.01E-20 2.61E-20 2.81E-20 6.57E-20 6.25E-20 2.90E-20 2.70E-20 1.77E-20 1.80E-20 4.19E-19 4.80E-19 1.64E-19 5.25E-20 4.51E-20 3.18E-19 6.12E-20 4.17E-20 5.57E-19 8.64E-19 4.91E-20 7.04E-20 3.36E-18 3.71E-18 4.81E-07 0.3750 0.1250 0.0000 1 1.85717E-05 kpt; spin; max resid(k); each band: 2.37E-18 1.40E-18 8.30E-22 3.92E-22 7.16E-22 6.33E-22 7.58E-22 5.09E-22 5.42E-22 7.92E-22 8.98E-22 8.63E-22 1.09E-21 6.69E-22 1.14E-21 5.61E-22 4.83E-22 1.70E-22 6.55E-22 8.19E-22 1.01E-21 7.14E-22 4.79E-20 4.85E-20 3.27E-20 3.22E-20 4.73E-20 4.57E-20 3.27E-20 3.38E-20 7.60E-21 7.40E-21 2.80E-19 2.95E-19 3.43E-20 3.47E-20 5.47E-19 7.85E-19 5.16E-20 4.36E-20 5.12E-19 5.23E-19 7.88E-20 6.75E-20 1.50E-18 2.02E-17 1.86E-05 0.2500 0.2500 0.0000 1 4.89691E-06 kpt; spin; max resid(k); each band: 1.21E-18 3.11E-18 4.83E-22 8.33E-22 6.35E-22 5.30E-22 1.07E-21 7.60E-22 8.54E-22 8.37E-22 9.31E-22 1.42E-21 5.33E-22 9.69E-22 7.23E-22 9.19E-22 5.97E-22 1.04E-21 8.20E-22 7.14E-22 9.13E-22 6.19E-22 4.59E-20 4.73E-20 3.30E-20 3.24E-20 4.76E-20 4.61E-20 3.20E-20 3.27E-20 8.31E-21 8.06E-21 4.36E-19 3.89E-19 3.93E-20 3.41E-20 2.44E-19 3.03E-19 4.21E-20 3.63E-20 4.63E-19 7.32E-19 9.00E-20 6.32E-20 7.60E-18 1.08E-18 4.90E-06 0.3750 0.2500 0.0000 1 1.95570E-07 kpt; spin; max resid(k); each band: 9.14E-19 3.01E-18 4.62E-22 6.40E-22 3.66E-22 7.44E-22 4.87E-22 1.10E-21 4.20E-22 5.41E-22 6.64E-22 5.58E-22 1.12E-21 4.83E-22 5.21E-22 1.77E-21 7.62E-22 7.55E-22 4.33E-22 1.50E-21 9.62E-22 3.12E-22 4.54E-20 4.55E-20 3.53E-20 3.61E-20 3.92E-20 3.93E-20 3.37E-20 3.41E-20 3.84E-21 3.68E-21 3.66E-20 3.21E-20 3.05E-19 3.82E-19 4.46E-19 6.22E-19 2.12E-19 4.16E-19 3.76E-20 3.01E-20 1.09E-19 6.51E-20 3.65E-15 6.67E-15 1.96E-07 0.0000 0.0000 0.1250 1 3.61626E-06 kpt; spin; max resid(k); each band: 2.83E-18 2.68E-18 3.57E-23 3.59E-23 2.02E-22 2.43E-22 7.49E-22 6.41E-23 6.43E-23 9.46E-22 7.99E-22 1.39E-22 1.67E-22 4.45E-22 4.45E-22 5.50E-22 4.24E-22 4.62E-22 1.43E-22 1.48E-22 3.73E-22 3.73E-22 1.08E-19 1.14E-19 1.17E-20 1.17E-20 1.18E-20 1.18E-20 1.34E-20 1.36E-20 3.98E-20 4.16E-20 3.49E-19 5.50E-19 2.53E-19 2.66E-19 2.12E-19 2.36E-19 6.22E-20 1.09E-19 1.01E-19 1.12E-19 1.09E-19 3.58E-19 2.41E-18 2.57E-18 3.62E-06 0.1250 0.0000 0.1250 1 2.27423E-05 kpt; spin; max resid(k); each band: 2.57E-18 2.44E-18 4.15E-22 1.67E-22 1.03E-21 1.34E-22 4.06E-22 9.74E-22 7.24E-22 9.58E-22 4.49E-22 8.33E-22 6.86E-22 3.47E-22 7.57E-22 2.31E-22 8.00E-22 7.03E-22 3.91E-22 1.20E-21 9.04E-22 4.79E-22 1.11E-19 1.71E-19 2.61E-20 9.25E-20 1.34E-20 1.34E-20 1.60E-20 1.59E-20 3.69E-20 3.77E-20 3.48E-19 5.37E-19 2.46E-19 4.96E-19 6.94E-20 3.36E-19 2.99E-19 1.45E-19 8.87E-20 8.75E-20 7.26E-20 3.97E-19 2.40E-18 3.74E-18 2.27E-05 0.2500 0.0000 0.1250 1 6.15400E-07 kpt; spin; max resid(k); each band: 1.96E-18 2.70E-18 1.24E-22 5.90E-22 8.33E-22 6.81E-22 4.16E-22 1.23E-21 8.63E-22 9.27E-22 3.87E-22 5.51E-22 7.23E-22 5.51E-22 7.92E-22 9.62E-22 3.79E-22 3.48E-22 6.23E-22 2.72E-22 5.94E-22 3.98E-22 4.84E-20 4.58E-20 9.32E-20 9.29E-20 1.85E-20 1.85E-20 2.32E-20 2.22E-20 2.61E-20 2.69E-20 3.98E-19 5.19E-19 2.74E-19 3.09E-19 1.05E-19 5.95E-20 6.16E-20 6.06E-20 5.85E-19 6.51E-19 4.40E-20 1.07E-19 4.19E-18 2.43E-18 6.15E-07 0.3750 0.0000 0.1250 1 1.01579E-04 kpt; spin; max resid(k); each band: 1.58E-18 1.90E-18 9.52E-22 1.08E-21 9.72E-23 1.08E-21 1.27E-22 1.14E-21 8.82E-22 3.65E-22 7.95E-22 3.33E-22 9.61E-22 1.04E-21 3.32E-22 4.40E-22 1.04E-21 9.61E-22 3.77E-22 1.02E-21 4.94E-22 7.95E-22 4.56E-20 4.52E-20 2.72E-20 2.88E-20 5.77E-20 5.58E-20 2.96E-20 3.02E-20 1.34E-20 1.34E-20 3.27E-19 3.45E-19 4.42E-20 2.15E-19 2.29E-19 5.42E-19 4.95E-20 4.89E-20 5.38E-20 9.28E-20 6.42E-19 5.44E-19 3.36E-18 3.73E-18 1.02E-04 0.5000 0.0000 0.1250 1 1.99186E-06 kpt; spin; max resid(k); each band: 1.52E-18 1.37E-18 2.78E-23 8.21E-22 9.36E-22 8.75E-22 5.53E-23 7.59E-22 1.39E-21 9.02E-23 7.39E-22 4.02E-22 1.05E-21 3.22E-22 1.01E-22 9.73E-22 7.88E-22 1.50E-22 4.29E-22 7.23E-22 1.02E-21 1.45E-21 5.15E-20 5.08E-20 3.21E-20 3.13E-20 4.54E-20 4.81E-20 3.43E-20 3.54E-20 6.92E-21 6.76E-21 2.32E-19 2.52E-19 2.99E-20 3.72E-20 7.01E-19 9.77E-19 4.52E-20 4.46E-20 7.73E-20 7.25E-20 1.54E-19 8.80E-19 3.60E-18 5.83E-18 1.99E-06 0.1250 0.1250 0.1250 1 2.66302E-06 kpt; spin; max resid(k); each band: 2.53E-18 1.94E-18 3.36E-22 8.28E-22 6.49E-22 5.88E-22 3.98E-22 8.46E-22 8.15E-22 6.33E-22 1.56E-22 7.20E-22 7.11E-22 8.07E-22 6.40E-22 5.29E-22 6.67E-22 3.21E-22 6.62E-22 7.76E-22 8.35E-22 4.82E-22 3.55E-20 3.40E-20 9.73E-20 9.82E-20 2.03E-20 2.76E-20 2.13E-20 1.99E-20 2.91E-20 3.04E-20 3.70E-19 5.52E-19 2.10E-19 2.83E-19 1.19E-19 7.15E-20 7.16E-20 6.26E-20 6.63E-19 5.53E-19 6.58E-20 2.04E-19 2.73E-18 4.68E-18 2.66E-06 0.2500 0.1250 0.1250 1 9.09739E-05 kpt; spin; max resid(k); each band: 1.74E-18 1.79E-18 9.26E-22 9.65E-22 9.55E-22 1.16E-21 5.76E-22 1.19E-21 5.86E-22 5.29E-22 5.51E-22 4.15E-22 7.91E-22 7.09E-22 5.47E-22 8.40E-22 8.36E-22 7.63E-22 6.38E-22 6.35E-22 8.99E-22 8.26E-22 4.20E-20 4.12E-20 1.78E-19 5.80E-19 6.13E-19 2.14E-19 2.86E-20 2.69E-20 1.78E-20 1.80E-20 4.30E-19 4.86E-19 1.62E-19 9.27E-20 9.70E-20 2.76E-19 6.76E-20 4.57E-20 5.74E-19 8.76E-19 5.68E-20 7.93E-20 3.46E-18 3.84E-18 9.10E-05 0.3750 0.1250 0.1250 1 1.39170E-05 kpt; spin; max resid(k); each band: 2.40E-18 1.35E-18 8.53E-22 7.09E-22 8.02E-22 8.11E-22 6.84E-22 7.89E-22 9.31E-22 7.56E-22 6.49E-22 1.06E-21 6.64E-22 9.86E-22 7.68E-22 5.97E-22 5.82E-22 7.90E-22 9.11E-22 7.97E-22 9.78E-22 8.91E-22 4.84E-20 4.90E-20 3.60E-20 3.64E-20 5.19E-20 4.94E-20 3.27E-20 3.37E-20 7.63E-21 7.42E-21 2.81E-19 2.94E-19 3.69E-20 3.74E-20 5.50E-19 7.74E-19 6.38E-20 5.00E-20 5.33E-19 5.06E-19 6.31E-20 7.15E-20 4.97E-18 2.08E-18 1.39E-05 0.2500 0.2500 0.1250 1 4.20610E-05 kpt; spin; max resid(k); each band: 2.68E-18 1.57E-18 7.12E-22 7.47E-22 8.21E-22 4.48E-22 7.99E-22 3.26E-22 9.43E-22 1.30E-21 7.62E-22 8.44E-22 6.64E-22 7.74E-22 8.98E-22 1.39E-21 1.20E-21 5.34E-22 8.04E-22 8.45E-22 9.43E-22 6.32E-22 4.65E-20 4.74E-20 3.33E-20 3.73E-20 5.16E-20 4.87E-20 3.15E-20 3.20E-20 8.35E-21 8.08E-21 4.35E-19 3.84E-19 4.08E-20 3.49E-20 2.44E-19 3.02E-19 7.27E-20 1.55E-19 5.31E-19 5.58E-19 5.76E-20 6.48E-20 1.52E-17 1.92E-18 4.21E-05 0.3750 0.2500 0.1250 1 9.83526E-08 kpt; spin; max resid(k); each band: 3.13E-18 7.95E-19 3.88E-22 7.33E-22 5.71E-22 7.15E-22 4.20E-22 1.19E-21 6.66E-22 6.59E-22 8.75E-22 1.09E-21 3.64E-22 6.48E-22 7.50E-22 1.16E-21 1.07E-21 1.24E-21 1.01E-21 1.27E-21 9.34E-22 4.75E-22 4.63E-20 4.65E-20 3.61E-20 3.79E-20 4.19E-20 4.11E-20 3.37E-20 3.41E-20 3.84E-21 3.70E-21 3.74E-20 7.64E-20 2.64E-19 3.82E-19 4.54E-19 5.96E-19 2.09E-19 4.12E-19 6.30E-20 4.08E-20 1.06E-19 6.21E-20 4.95E-15 3.56E-13 9.84E-08 0.0000 0.0000 0.2500 1 2.17117E-06 kpt; spin; max resid(k); each band: 2.71E-18 2.82E-18 8.94E-22 3.74E-23 3.67E-23 1.94E-22 2.51E-22 6.82E-23 7.01E-23 5.44E-22 9.80E-22 1.97E-22 1.60E-22 3.91E-22 3.91E-22 3.33E-22 2.85E-22 1.40E-22 1.45E-22 1.66E-21 3.67E-22 3.67E-22 1.09E-19 1.13E-19 1.17E-20 1.18E-20 1.18E-20 1.18E-20 1.34E-20 1.36E-20 4.00E-20 4.13E-20 3.64E-19 5.11E-19 2.30E-19 2.25E-19 2.20E-19 2.36E-19 1.27E-19 1.11E-19 1.01E-19 1.07E-19 1.12E-19 4.66E-19 2.33E-18 2.55E-18 2.17E-06 0.1250 0.0000 0.2500 1 1.44792E-06 kpt; spin; max resid(k); each band: 2.55E-18 2.49E-18 8.69E-22 2.22E-22 7.21E-22 4.19E-22 3.41E-22 5.97E-22 9.46E-22 4.20E-22 3.28E-22 6.30E-22 8.96E-22 9.36E-22 6.24E-22 6.44E-22 2.17E-22 1.19E-21 3.82E-22 1.12E-21 1.39E-21 4.83E-22 2.81E-19 1.12E-19 9.53E-20 1.40E-19 1.33E-20 1.34E-20 1.60E-20 1.59E-20 3.66E-20 3.76E-20 3.61E-19 4.97E-19 2.86E-19 4.93E-19 1.29E-19 3.75E-19 2.05E-19 1.41E-19 8.86E-20 8.79E-20 1.21E-19 4.74E-19 2.41E-18 3.73E-18 1.45E-06 0.2500 0.0000 0.2500 1 1.15826E-06 kpt; spin; max resid(k); each band: 1.87E-18 2.76E-18 3.88E-22 3.28E-22 6.23E-22 3.09E-22 9.58E-22 3.84E-22 1.14E-21 1.05E-21 9.94E-22 8.57E-22 1.12E-21 9.79E-22 2.96E-22 9.48E-22 4.83E-22 4.64E-22 2.76E-22 5.29E-22 6.17E-22 1.42E-22 3.34E-20 4.45E-20 8.61E-20 8.33E-20 1.86E-20 1.85E-20 2.32E-20 2.22E-20 2.61E-20 2.70E-20 4.07E-19 4.91E-19 2.81E-19 2.91E-19 1.25E-19 7.32E-20 6.17E-20 6.12E-20 6.47E-19 6.42E-19 6.36E-20 1.67E-19 4.12E-18 2.45E-18 1.16E-06 0.3750 0.0000 0.2500 1 1.42130E-05 kpt; spin; max resid(k); each band: 1.59E-18 1.49E-18 1.66E-22 1.26E-21 7.25E-22 3.24E-22 1.17E-21 6.21E-22 3.84E-22 1.15E-21 9.87E-22 3.03E-22 9.68E-22 2.92E-22 6.79E-22 1.10E-21 4.10E-22 9.80E-22 4.37E-22 4.97E-22 9.21E-22 8.52E-22 4.45E-20 4.47E-20 2.74E-20 2.95E-20 5.57E-20 5.64E-20 2.93E-20 3.01E-20 1.34E-20 1.34E-20 3.34E-19 3.48E-19 7.07E-20 1.63E-19 2.94E-19 5.41E-19 4.85E-20 4.80E-20 9.32E-20 1.13E-19 4.95E-19 4.29E-19 3.59E-18 4.22E-18 1.42E-05 0.5000 0.0000 0.2500 1 2.50266E-06 kpt; spin; max resid(k); each band: 1.50E-18 1.39E-18 9.75E-22 7.30E-22 5.72E-23 8.93E-22 5.71E-23 8.17E-22 6.42E-23 4.39E-22 8.66E-22 1.38E-21 8.41E-22 3.19E-22 9.21E-23 1.14E-21 3.32E-22 9.83E-22 9.68E-22 1.08E-21 4.50E-22 1.70E-21 5.21E-20 5.11E-20 3.21E-20 3.13E-20 4.63E-20 4.80E-20 3.43E-20 3.51E-20 6.95E-21 6.84E-21 2.34E-19 2.48E-19 3.78E-20 5.64E-20 7.18E-19 9.26E-19 4.49E-20 4.39E-20 7.72E-20 6.99E-20 4.67E-19 6.92E-19 5.90E-18 5.71E-18 2.50E-06 0.1250 0.1250 0.2500 1 1.12320E-06 kpt; spin; max resid(k); each band: 2.46E-18 1.97E-18 5.57E-22 7.55E-22 7.29E-22 6.30E-22 5.41E-22 9.35E-22 9.03E-22 4.93E-22 1.94E-22 5.81E-22 7.56E-22 5.86E-22 6.14E-22 5.33E-22 5.93E-22 8.70E-22 6.81E-22 7.06E-22 7.51E-22 4.65E-22 5.11E-20 3.67E-20 1.11E-19 1.04E-19 2.41E-20 2.57E-20 2.11E-20 1.99E-20 2.92E-20 3.05E-20 3.80E-19 5.07E-19 2.41E-19 2.98E-19 1.45E-19 7.78E-20 6.98E-20 6.88E-20 6.93E-19 5.48E-19 8.63E-20 2.97E-19 2.83E-18 4.31E-18 1.12E-06 0.2500 0.1250 0.2500 1 9.31055E-06 kpt; spin; max resid(k); each band: 1.94E-18 1.55E-18 5.97E-22 7.30E-22 7.18E-22 9.13E-22 8.59E-22 1.02E-21 8.44E-22 6.83E-22 6.39E-22 6.69E-22 5.61E-22 7.33E-22 4.84E-22 9.80E-22 9.50E-22 6.08E-22 9.50E-22 7.32E-22 8.27E-22 5.96E-22 4.45E-20 4.56E-20 2.90E-20 7.37E-20 9.34E-20 9.20E-20 2.88E-20 2.67E-20 1.78E-20 1.81E-20 4.26E-19 4.85E-19 1.60E-19 1.36E-19 1.12E-19 2.22E-19 8.69E-20 5.53E-20 5.63E-19 8.84E-19 6.85E-20 1.01E-19 3.28E-18 3.88E-18 9.31E-06 0.3750 0.1250 0.2500 1 1.29146E-05 kpt; spin; max resid(k); each band: 1.98E-18 1.90E-18 7.61E-22 4.53E-22 6.24E-22 9.83E-22 1.03E-21 8.51E-22 5.80E-22 6.23E-22 7.05E-22 6.52E-22 8.59E-22 1.07E-21 7.12E-22 7.69E-22 8.56E-22 8.43E-22 9.65E-22 6.12E-22 7.25E-22 9.62E-22 4.91E-20 5.01E-20 3.76E-20 3.58E-20 5.25E-20 5.14E-20 3.27E-20 3.33E-20 7.69E-21 7.50E-21 2.83E-19 2.93E-19 4.28E-20 4.32E-20 5.65E-19 7.10E-19 9.36E-20 6.68E-20 5.19E-19 5.14E-19 8.19E-20 7.84E-20 5.05E-18 2.47E-18 1.29E-05 0.2500 0.2500 0.2500 1 3.13150E-05 kpt; spin; max resid(k); each band: 1.91E-18 2.40E-18 9.01E-22 1.08E-21 7.00E-22 8.16E-22 6.41E-22 2.11E-22 6.75E-22 8.08E-22 8.30E-22 8.54E-22 8.01E-22 6.21E-22 7.49E-22 9.08E-22 1.25E-21 7.90E-22 1.01E-21 9.02E-22 6.77E-22 9.98E-22 4.61E-20 4.68E-20 4.16E-20 5.08E-20 6.53E-20 5.56E-20 3.15E-20 3.20E-20 8.41E-21 8.19E-21 4.29E-19 3.91E-19 4.31E-20 3.73E-20 2.49E-19 2.92E-19 1.27E-19 1.68E-19 4.56E-19 6.35E-19 6.03E-20 6.90E-20 5.18E-18 4.08E-18 3.13E-05 0.3750 0.2500 0.2500 1 2.63281E-07 kpt; spin; max resid(k); each band: 1.72E-18 2.24E-18 7.08E-22 5.30E-22 8.09E-22 3.68E-22 9.52E-22 8.27E-22 4.33E-22 9.05E-22 9.26E-22 5.51E-22 7.07E-22 9.48E-22 5.74E-22 7.75E-22 8.08E-22 1.54E-21 9.40E-22 1.28E-21 1.08E-21 6.10E-22 4.77E-20 4.70E-20 3.80E-20 4.35E-20 4.80E-20 4.42E-20 3.37E-20 3.40E-20 3.84E-21 3.73E-21 3.98E-20 7.29E-20 2.82E-19 3.39E-19 4.44E-19 6.35E-19 2.69E-19 3.02E-19 1.03E-19 6.68E-20 1.12E-19 6.86E-20 2.27E-14 2.97E-14 2.63E-07 0.0000 0.0000 0.3750 1 1.99600E-06 kpt; spin; max resid(k); each band: 2.74E-18 2.81E-18 3.24E-22 2.82E-22 1.12E-22 1.13E-22 2.22E-22 2.13E-22 9.01E-22 6.97E-22 8.47E-22 1.62E-22 2.23E-22 2.43E-22 2.51E-22 1.56E-22 1.51E-22 4.49E-22 4.52E-22 8.45E-22 3.47E-22 3.45E-22 1.12E-19 1.08E-19 1.17E-20 1.17E-20 1.16E-20 1.17E-20 1.34E-20 1.36E-20 4.01E-20 4.10E-20 3.88E-19 4.63E-19 2.31E-19 2.49E-19 2.33E-19 2.19E-19 2.15E-19 1.05E-19 1.12E-19 1.10E-19 1.05E-19 4.09E-19 2.38E-18 2.52E-18 2.00E-06 0.1250 0.0000 0.3750 1 6.80886E-07 kpt; spin; max resid(k); each band: 2.53E-18 2.47E-18 8.49E-22 3.21E-22 8.05E-22 8.31E-22 3.63E-22 7.64E-22 4.27E-22 4.83E-22 5.01E-22 6.08E-22 8.77E-22 3.65E-22 7.94E-22 4.47E-22 7.78E-22 8.32E-22 3.56E-22 1.11E-21 5.34E-22 1.39E-21 1.41E-19 1.50E-19 5.93E-20 6.91E-20 1.34E-20 1.33E-20 1.59E-20 1.59E-20 3.72E-20 3.75E-20 3.82E-19 4.53E-19 3.09E-19 3.49E-19 1.32E-19 3.97E-19 3.30E-19 1.84E-19 8.96E-20 8.83E-20 1.73E-19 3.94E-19 2.72E-18 3.44E-18 6.81E-07 0.2500 0.0000 0.3750 1 6.57388E-05 kpt; spin; max resid(k); each band: 2.09E-18 2.42E-18 3.91E-22 2.52E-22 7.00E-22 1.10E-21 4.18E-22 1.10E-21 4.12E-22 6.54E-22 1.04E-21 6.59E-22 9.13E-22 1.03E-21 4.28E-22 9.34E-22 3.39E-22 4.94E-22 6.06E-22 3.01E-22 6.83E-22 4.84E-22 3.52E-20 3.82E-20 8.36E-20 8.21E-20 1.89E-20 1.86E-20 2.26E-20 2.25E-20 2.63E-20 2.71E-20 4.25E-19 4.60E-19 2.99E-19 2.70E-19 1.22E-19 9.49E-20 6.19E-20 6.13E-20 3.15E-19 5.21E-19 9.13E-20 1.66E-19 4.25E-18 2.69E-18 6.57E-05 0.3750 0.0000 0.3750 1 7.06868E-06 kpt; spin; max resid(k); each band: 1.54E-18 1.53E-18 9.86E-22 1.09E-21 3.16E-22 3.43E-22 1.10E-21 1.47E-21 6.82E-22 3.69E-22 8.58E-22 7.65E-22 4.25E-22 3.95E-22 4.15E-22 1.00E-21 9.05E-22 3.36E-22 9.99E-22 4.00E-22 7.88E-22 9.16E-22 4.57E-20 4.58E-20 2.75E-20 2.95E-20 5.65E-20 5.80E-20 2.94E-20 2.98E-20 1.35E-20 1.35E-20 3.37E-19 3.44E-19 9.45E-20 1.29E-19 3.53E-19 4.84E-19 4.89E-20 4.82E-20 1.26E-19 1.58E-19 4.24E-19 4.24E-19 3.91E-18 4.11E-18 7.07E-06 0.5000 0.0000 0.3750 1 9.17672E-06 kpt; spin; max resid(k); each band: 1.49E-18 1.42E-18 9.39E-22 6.38E-22 4.09E-23 3.86E-22 9.04E-23 1.05E-22 2.19E-22 1.04E-21 1.59E-22 9.05E-22 1.07E-21 3.45E-22 1.33E-21 2.56E-22 1.06E-21 3.25E-22 5.89E-22 1.20E-21 1.09E-21 1.43E-21 5.23E-20 5.27E-20 3.19E-20 3.16E-20 4.81E-20 4.78E-20 3.44E-20 3.47E-20 6.98E-21 6.91E-21 2.38E-19 2.45E-19 4.90E-20 6.38E-20 7.55E-19 8.70E-19 4.48E-20 4.43E-20 7.69E-20 7.63E-20 2.15E-19 4.87E-19 4.37E-18 3.62E-18 9.18E-06 0.1250 0.1250 0.3750 1 8.53915E-06 kpt; spin; max resid(k); each band: 2.34E-18 2.01E-18 4.49E-22 8.24E-22 7.14E-22 7.39E-22 6.20E-22 1.02E-21 7.58E-22 4.11E-22 4.99E-22 6.08E-22 6.95E-22 5.24E-22 4.80E-22 4.78E-22 3.73E-22 4.78E-22 8.76E-22 7.99E-22 9.07E-22 5.64E-22 3.44E-20 4.61E-20 9.39E-20 1.10E-19 2.17E-20 2.30E-20 2.08E-20 1.99E-20 2.95E-20 3.06E-20 3.98E-19 4.61E-19 2.73E-19 3.30E-19 1.55E-19 1.00E-19 7.33E-20 7.78E-20 7.15E-19 5.57E-19 1.38E-19 2.64E-19 3.08E-18 4.39E-18 8.54E-06 0.2500 0.1250 0.3750 1 4.04666E-06 kpt; spin; max resid(k); each band: 1.55E-18 1.78E-18 9.57E-22 8.11E-22 5.93E-22 6.63E-22 7.44E-22 4.90E-22 1.00E-21 5.71E-22 8.98E-22 7.64E-22 6.83E-22 6.85E-22 6.17E-22 9.11E-22 8.26E-22 7.14E-22 6.92E-22 8.65E-22 8.74E-22 6.35E-22 4.40E-20 4.31E-20 2.54E-19 8.87E-20 9.04E-20 3.28E-19 2.86E-20 2.65E-20 1.79E-20 1.82E-20 4.29E-19 4.81E-19 1.57E-19 1.52E-19 1.25E-19 1.76E-19 1.00E-19 6.76E-20 5.95E-19 9.09E-19 8.68E-20 1.08E-19 3.73E-18 3.80E-18 4.05E-06 0.3750 0.1250 0.3750 1 2.76856E-06 kpt; spin; max resid(k); each band: 2.48E-18 1.34E-18 7.49E-22 8.78E-22 5.21E-22 8.59E-22 5.72E-22 6.46E-22 1.12E-21 9.70E-22 5.71E-22 6.77E-22 4.07E-22 9.48E-22 5.88E-22 8.63E-22 9.71E-22 7.56E-22 9.06E-22 6.64E-22 6.35E-22 1.21E-21 5.05E-20 5.26E-20 3.79E-20 4.29E-20 5.90E-20 5.61E-20 3.27E-20 3.31E-20 7.71E-21 7.62E-21 2.85E-19 2.91E-19 4.82E-20 4.82E-20 5.78E-19 6.83E-19 1.10E-19 9.03E-20 5.52E-19 4.78E-19 1.07E-19 8.78E-20 3.76E-18 1.71E-17 2.77E-06 0.2500 0.2500 0.3750 1 1.49576E-06 kpt; spin; max resid(k); each band: 3.06E-18 1.21E-18 8.52E-22 8.69E-22 6.20E-22 7.53E-22 8.32E-22 7.54E-22 5.62E-22 4.36E-22 1.12E-21 9.73E-22 6.90E-22 7.85E-22 7.11E-22 8.64E-22 5.72E-22 7.81E-22 1.06E-21 1.29E-21 9.38E-22 9.83E-22 4.69E-20 4.61E-20 3.60E-20 3.82E-20 5.21E-20 5.07E-20 3.13E-20 3.15E-20 8.46E-21 8.28E-21 4.23E-19 3.95E-19 4.41E-20 4.02E-20 2.46E-19 2.73E-19 1.62E-19 2.02E-19 5.88E-19 4.76E-19 8.07E-20 7.48E-20 1.01E-18 2.70E-18 1.50E-06 0.3750 0.2500 0.3750 1 1.09823E-07 kpt; spin; max resid(k); each band: 1.69E-18 2.26E-18 6.55E-22 7.38E-22 5.26E-22 1.02E-21 6.87E-22 6.31E-22 4.01E-22 6.19E-22 6.67E-22 9.73E-22 3.93E-22 3.55E-22 1.37E-21 6.58E-22 1.25E-21 8.67E-22 9.16E-22 1.09E-21 9.01E-22 1.18E-21 4.77E-20 4.98E-20 3.62E-20 5.71E-20 4.44E-20 6.24E-20 3.37E-20 3.39E-20 3.83E-21 3.78E-21 4.38E-20 6.07E-20 3.03E-19 3.27E-19 4.72E-19 5.73E-19 2.84E-19 2.86E-19 1.21E-19 9.53E-20 1.07E-19 8.36E-20 3.82E-14 3.32E-14 1.10E-07 0.0000 0.0000 0.5000 1 2.18910E-06 kpt; spin; max resid(k); each band: 2.78E-18 2.78E-18 5.24E-23 5.24E-23 5.34E-23 5.30E-23 8.20E-22 8.20E-22 1.66E-22 1.65E-22 2.18E-22 3.15E-22 2.93E-22 2.93E-22 2.95E-22 3.00E-22 4.40E-22 4.40E-22 4.50E-22 4.43E-22 9.12E-22 9.12E-22 1.10E-19 1.10E-19 1.16E-20 1.15E-20 1.16E-20 1.16E-20 1.35E-20 1.35E-20 4.05E-20 4.05E-20 4.21E-19 4.21E-19 2.54E-19 2.32E-19 2.54E-19 2.49E-19 3.13E-19 3.13E-19 1.10E-19 1.10E-19 1.10E-19 6.36E-20 2.46E-18 2.46E-18 2.19E-06 0.1250 0.0000 0.5000 1 2.48643E-06 kpt; spin; max resid(k); each band: 2.50E-18 2.51E-18 9.98E-22 1.00E-21 3.96E-22 3.96E-22 7.31E-22 7.24E-22 7.56E-22 7.58E-22 3.57E-22 3.57E-22 8.41E-22 7.58E-22 3.95E-22 3.95E-22 7.60E-22 8.01E-22 4.74E-22 4.74E-22 1.16E-21 1.16E-21 1.18E-19 1.18E-19 3.61E-20 3.66E-20 1.33E-20 1.33E-20 1.59E-20 1.59E-20 3.73E-20 3.72E-20 4.13E-19 4.13E-19 3.22E-19 3.94E-19 1.60E-19 1.73E-19 2.11E-19 3.80E-19 8.88E-20 8.88E-20 2.72E-19 2.78E-19 3.06E-18 2.99E-18 2.49E-06 0.2500 0.0000 0.5000 1 5.90252E-06 kpt; spin; max resid(k); each band: 2.14E-18 2.36E-18 4.75E-22 4.85E-22 1.06E-21 1.06E-21 3.61E-22 3.61E-22 3.39E-22 3.38E-22 7.59E-22 7.46E-22 7.92E-22 8.01E-22 1.07E-21 1.10E-21 7.01E-22 7.06E-22 4.06E-22 4.06E-22 2.39E-22 2.39E-22 3.53E-20 3.63E-20 8.23E-20 8.22E-20 1.87E-20 1.86E-20 2.23E-20 2.28E-20 2.70E-20 2.68E-20 4.43E-19 4.38E-19 3.01E-19 2.79E-19 1.08E-19 1.15E-19 6.21E-20 6.24E-20 2.36E-19 4.53E-19 1.26E-19 1.35E-19 3.90E-18 3.27E-18 5.90E-06 0.3750 0.0000 0.5000 1 1.26665E-06 kpt; spin; max resid(k); each band: 1.53E-18 1.53E-18 1.03E-21 1.03E-21 3.15E-22 3.16E-22 1.25E-21 1.25E-21 8.68E-22 8.68E-22 4.58E-22 4.56E-22 3.34E-22 3.34E-22 7.85E-22 7.85E-22 3.41E-22 3.44E-22 1.20E-21 1.20E-21 8.28E-22 8.28E-22 4.50E-20 4.50E-20 2.85E-20 2.87E-20 5.63E-20 5.63E-20 2.95E-20 2.95E-20 1.35E-20 1.35E-20 3.40E-19 3.40E-19 1.11E-19 1.11E-19 4.16E-19 4.17E-19 4.86E-20 4.84E-20 1.52E-19 1.52E-19 4.39E-19 4.56E-19 3.85E-18 4.03E-18 1.27E-06 0.5000 0.0000 0.5000 1 1.19874E-06 kpt; spin; max resid(k); each band: 1.45E-18 1.45E-18 7.98E-22 7.98E-22 4.24E-22 4.22E-22 2.97E-22 2.98E-22 6.46E-22 6.46E-22 4.15E-22 4.15E-22 1.28E-21 1.28E-21 2.92E-22 2.93E-22 8.03E-22 8.03E-22 7.43E-22 7.43E-22 1.37E-21 1.37E-21 5.13E-20 5.13E-20 3.18E-20 3.18E-20 4.66E-20 4.66E-20 3.45E-20 3.45E-20 6.97E-21 6.97E-21 2.42E-19 2.42E-19 5.94E-20 5.95E-20 8.08E-19 8.09E-19 4.49E-20 4.49E-20 7.88E-20 7.98E-20 5.93E-19 5.17E-19 7.71E-18 4.29E-18 1.20E-06 0.1250 0.1250 0.5000 1 7.92971E-08 kpt; spin; max resid(k); each band: 2.10E-18 2.19E-18 5.29E-22 5.29E-22 7.86E-22 7.78E-22 5.15E-22 5.15E-22 9.62E-22 9.11E-22 8.81E-22 8.89E-22 8.02E-22 8.31E-22 5.28E-22 5.29E-22 8.40E-22 8.39E-22 6.04E-22 6.09E-22 6.67E-22 6.68E-22 9.13E-20 9.14E-20 1.51E-19 1.51E-19 1.94E-20 2.07E-20 2.02E-20 2.04E-20 3.04E-20 3.01E-20 4.24E-19 4.24E-19 3.48E-19 3.52E-19 1.24E-19 1.41E-19 8.25E-20 7.85E-20 5.58E-19 6.94E-19 1.99E-19 2.01E-19 4.54E-18 3.74E-18 7.93E-08 0.2500 0.1250 0.5000 1 1.27657E-05 kpt; spin; max resid(k); each band: 1.57E-18 1.67E-18 7.91E-22 7.88E-22 8.06E-22 8.04E-22 5.09E-22 5.15E-22 8.71E-22 8.71E-22 7.77E-22 7.76E-22 7.63E-22 7.63E-22 9.74E-22 9.75E-22 6.28E-22 6.29E-22 6.28E-22 6.30E-22 6.86E-22 6.87E-22 4.38E-20 4.38E-20 1.55E-19 1.57E-19 1.95E-19 1.95E-19 2.68E-20 2.80E-20 1.82E-20 1.80E-20 4.67E-19 4.46E-19 1.55E-19 1.55E-19 1.36E-19 1.47E-19 8.26E-20 9.38E-20 9.50E-19 7.11E-19 1.01E-19 1.04E-19 4.11E-18 3.66E-18 1.28E-05 0.3750 0.1250 0.5000 1 4.62246E-07 kpt; spin; max resid(k); each band: 2.33E-18 1.55E-18 4.95E-22 5.16E-22 6.70E-22 6.24E-22 8.18E-22 8.14E-22 8.05E-22 8.09E-22 8.49E-22 8.02E-22 6.01E-22 6.00E-22 1.08E-21 1.08E-21 7.53E-22 7.42E-22 9.48E-22 9.44E-22 8.06E-22 7.99E-22 5.05E-20 4.98E-20 4.69E-20 4.65E-20 6.24E-20 6.24E-20 3.28E-20 3.28E-20 7.68E-21 7.69E-21 2.89E-19 2.88E-19 5.02E-20 5.00E-20 6.13E-19 6.29E-19 1.06E-19 1.08E-19 4.71E-19 5.54E-19 9.81E-20 9.93E-20 3.82E-18 3.81E-18 4.62E-07 0.2500 0.2500 0.5000 1 2.10399E-07 kpt; spin; max resid(k); each band: 1.31E-18 3.00E-18 9.69E-22 9.62E-22 5.84E-22 7.91E-22 5.31E-22 5.42E-22 5.75E-22 5.67E-22 7.61E-22 7.46E-22 1.37E-21 1.37E-21 6.08E-22 6.10E-22 5.38E-22 5.33E-22 1.25E-21 1.25E-21 1.03E-21 1.04E-21 4.70E-20 4.80E-20 3.87E-20 3.96E-20 5.45E-20 5.45E-20 3.14E-20 3.14E-20 8.42E-21 8.38E-21 4.13E-19 4.07E-19 4.31E-20 4.27E-20 2.65E-19 2.59E-19 1.74E-19 1.89E-19 6.31E-19 4.40E-19 7.96E-20 8.02E-20 3.29E-18 1.31E-18 2.10E-07 0.3750 0.2500 0.5000 1 3.38736E-13 kpt; spin; max resid(k); each band: 3.03E-18 8.96E-19 6.58E-22 5.72E-22 8.36E-22 9.88E-22 5.26E-22 5.53E-22 6.42E-22 6.57E-22 8.74E-22 8.39E-22 3.88E-22 3.78E-22 8.59E-22 8.59E-22 8.20E-22 8.19E-22 9.63E-22 1.09E-21 1.03E-21 1.01E-21 4.97E-20 4.93E-20 4.65E-20 4.64E-20 5.38E-20 5.38E-20 3.37E-20 3.38E-20 3.81E-21 3.81E-21 5.09E-20 5.05E-20 3.06E-19 3.38E-19 4.74E-19 5.58E-19 2.36E-19 3.32E-19 1.16E-19 1.16E-19 6.16E-20 7.24E-20 1.95E-15 3.40E-15 3.39E-13 outwf: write wavefunction to file abo_DS101_WFK, with iomode -1 outwf with iomode: -1, cpu_time: 1.32[s], walltime: 1.66 [s] prteigrs : about to open file abo_DS101_EIG Fermi (or HOMO) energy (hartree) = 0.24379 Average Vxc (hartree)= -0.37761 Eigenvalues (hartree) for nkpt= 50 k points: kpt# 1, nband= 47, wtk= 0.00195, kpt= 0.0000 0.0000 0.0000 (reduced coord) -2.01086 -2.01083 -1.51249 -1.51249 -1.51021 -1.51021 -1.51014 -1.51014 -1.50633 -1.50633 -1.50401 -1.49665 -1.49626 -1.48546 -1.48545 -1.48545 -1.47669 -1.47669 -1.47176 -1.47176 -1.45903 -1.45903 -1.06214 -1.06193 -1.05987 -1.05987 -1.05982 -1.05982 -0.30536 -0.30110 -0.27104 -0.26466 0.02850 0.05301 0.13956 0.13956 0.14010 0.14010 0.14598 0.17463 0.17463 0.17534 0.17534 0.20705 0.22214 0.24379 0.31795 kpt# 2, nband= 47, wtk= 0.01172, kpt= 0.1250 0.0000 0.0000 (reduced coord) -2.01025 -2.00984 -1.51080 -1.50555 -1.50096 -1.49861 -1.49457 -1.49279 -1.48969 -1.48619 -1.48459 -1.48447 -1.47831 -1.47573 -1.47147 -1.47093 -1.46854 -1.46624 -1.46556 -1.46424 -1.46348 -1.45629 -1.06178 -1.06170 -1.06033 -1.06024 -1.05986 -1.05963 -0.29946 -0.29531 -0.26805 -0.26209 0.03649 0.06082 0.12283 0.12367 0.13087 0.14593 0.14657 0.15317 0.16423 0.16543 0.18207 0.21124 0.21960 0.23108 0.30363 kpt# 3, nband= 47, wtk= 0.01172, kpt= 0.2500 0.0000 0.0000 (reduced coord) -2.01001 -2.00967 -1.50234 -1.50069 -1.50009 -1.49749 -1.48948 -1.48772 -1.48662 -1.48651 -1.48305 -1.48294 -1.47756 -1.47321 -1.47311 -1.47256 -1.47252 -1.47151 -1.46790 -1.46648 -1.46425 -1.46192 -1.06277 -1.06270 -1.06119 -1.06085 -1.06029 -1.06027 -0.28408 -0.28044 -0.26025 -0.25549 0.05318 0.07288 0.09004 0.09580 0.10443 0.11702 0.14384 0.14557 0.16171 0.16318 0.17493 0.19438 0.20453 0.20629 0.28825 kpt# 4, nband= 47, wtk= 0.01172, kpt= 0.3750 0.0000 0.0000 (reduced coord) -2.01052 -2.01010 -1.50786 -1.50365 -1.50333 -1.50214 -1.50075 -1.50071 -1.50009 -1.49715 -1.49279 -1.49149 -1.48832 -1.48773 -1.48760 -1.48150 -1.48072 -1.48003 -1.47665 -1.47484 -1.47098 -1.45792 -1.06532 -1.06500 -1.06107 -1.06086 -1.06061 -1.06050 -0.26642 -0.26389 -0.25135 -0.24836 0.04377 0.05078 0.07813 0.08293 0.08387 0.09837 0.12757 0.12946 0.16530 0.17684 0.17806 0.18118 0.19679 0.20152 0.28559 kpt# 5, nband= 47, wtk= 0.00586, kpt= 0.5000 0.0000 0.0000 (reduced coord) -2.01069 -2.01036 -1.51302 -1.50892 -1.50332 -1.50082 -1.49996 -1.49936 -1.49842 -1.49542 -1.49511 -1.49463 -1.49327 -1.49243 -1.49201 -1.48984 -1.48732 -1.48506 -1.48419 -1.48166 -1.48068 -1.46813 -1.06622 -1.06602 -1.06142 -1.06101 -1.06053 -1.06039 -0.25804 -0.25649 -0.24706 -0.24541 0.03193 0.03804 0.06679 0.07019 0.08427 0.09889 0.12165 0.12344 0.16426 0.16938 0.18495 0.18905 0.20576 0.20834 0.28282 kpt# 6, nband= 47, wtk= 0.01172, kpt= 0.1250 0.1250 0.0000 (reduced coord) -2.01041 -2.00985 -1.50743 -1.50067 -1.49820 -1.49299 -1.49281 -1.49181 -1.49076 -1.49038 -1.48926 -1.48578 -1.48424 -1.48236 -1.47998 -1.47878 -1.47799 -1.47428 -1.47316 -1.47285 -1.46449 -1.46189 -1.06216 -1.06195 -1.06134 -1.06118 -1.06037 -1.06019 -0.28879 -0.28497 -0.26263 -0.25747 0.04964 0.07279 0.10000 0.10128 0.11564 0.13141 0.13797 0.14356 0.15462 0.15559 0.18865 0.20534 0.21043 0.21179 0.28758 kpt# 7, nband= 47, wtk= 0.02344, kpt= 0.2500 0.1250 0.0000 (reduced coord) -2.01018 -2.00999 -1.50290 -1.50264 -1.49953 -1.49843 -1.49235 -1.49213 -1.49184 -1.49026 -1.48973 -1.48932 -1.48787 -1.48172 -1.47858 -1.47799 -1.47429 -1.47329 -1.47244 -1.47230 -1.46870 -1.46422 -1.06419 -1.06406 -1.06098 -1.06085 -1.06079 -1.06065 -0.27203 -0.26902 -0.25410 -0.25043 0.05568 0.06543 0.08553 0.09015 0.09477 0.09600 0.11974 0.12947 0.15832 0.16047 0.18045 0.18662 0.19945 0.20099 0.28289 kpt# 8, nband= 47, wtk= 0.02344, kpt= 0.3750 0.1250 0.0000 (reduced coord) -2.01064 -2.01004 -1.50826 -1.50547 -1.50275 -1.50057 -1.50025 -1.49712 -1.49489 -1.49483 -1.49323 -1.49053 -1.48964 -1.48798 -1.48778 -1.48524 -1.48491 -1.48246 -1.48200 -1.47688 -1.47259 -1.46103 -1.06570 -1.06541 -1.06181 -1.06165 -1.06036 -1.06018 -0.25840 -0.25670 -0.24710 -0.24522 0.04189 0.04774 0.06787 0.06906 0.08671 0.10003 0.11903 0.12459 0.15618 0.16130 0.16527 0.17261 0.20758 0.21019 0.28497 kpt# 9, nband= 47, wtk= 0.01172, kpt= 0.2500 0.2500 0.0000 (reduced coord) -2.01027 -2.00959 -1.51064 -1.50955 -1.49752 -1.49516 -1.49083 -1.48913 -1.48878 -1.48644 -1.48438 -1.48342 -1.48313 -1.48093 -1.48059 -1.47866 -1.47753 -1.47583 -1.47477 -1.46745 -1.46617 -1.45756 -1.06498 -1.06470 -1.06206 -1.06197 -1.06045 -1.06008 -0.25875 -0.25692 -0.24712 -0.24504 0.05539 0.06043 0.06702 0.07047 0.09638 0.09887 0.11378 0.12716 0.12786 0.13294 0.16866 0.17499 0.20731 0.20893 0.28184 kpt# 10, nband= 47, wtk= 0.01172, kpt= 0.3750 0.2500 0.0000 (reduced coord) -2.00968 -2.00964 -1.49885 -1.49704 -1.49351 -1.49234 -1.49110 -1.49101 -1.48921 -1.48574 -1.48134 -1.48131 -1.47976 -1.47811 -1.47532 -1.46997 -1.46993 -1.46847 -1.46771 -1.46720 -1.46379 -1.45976 -1.06490 -1.06471 -1.06279 -1.06257 -1.06000 -1.05997 -0.25259 -0.25189 -0.24369 -0.24294 0.05617 0.05943 0.06001 0.06375 0.09200 0.10041 0.11104 0.11814 0.12113 0.12871 0.15733 0.16477 0.21740 0.22029 0.27123 kpt# 11, nband= 47, wtk= 0.00391, kpt= 0.0000 0.0000 0.1250 (reduced coord) -2.01087 -2.01081 -1.51033 -1.51033 -1.51006 -1.51006 -1.50717 -1.50458 -1.50458 -1.50380 -1.49580 -1.49251 -1.49251 -1.48653 -1.48653 -1.48522 -1.48360 -1.48360 -1.47933 -1.47933 -1.45882 -1.45882 -1.06218 -1.06192 -1.05982 -1.05982 -1.05981 -1.05981 -0.30522 -0.30130 -0.27077 -0.26488 0.02923 0.05176 0.13951 0.13951 0.14006 0.14006 0.14805 0.17465 0.17465 0.17548 0.17548 0.20247 0.22533 0.24343 0.31764 kpt# 12, nband= 47, wtk= 0.02344, kpt= 0.1250 0.0000 0.1250 (reduced coord) -2.01044 -2.00984 -1.50961 -1.50562 -1.50319 -1.49532 -1.49336 -1.49310 -1.48947 -1.48688 -1.48560 -1.48485 -1.47948 -1.47857 -1.47505 -1.47390 -1.47361 -1.46872 -1.46729 -1.46656 -1.46444 -1.46225 -1.06178 -1.06158 -1.06047 -1.06032 -1.05997 -1.05965 -0.29933 -0.29551 -0.26779 -0.26229 0.03724 0.05954 0.12285 0.12358 0.13234 0.14591 0.14654 0.15275 0.16426 0.16534 0.18251 0.20812 0.22174 0.23098 0.30420 kpt# 13, nband= 47, wtk= 0.02344, kpt= 0.2500 0.0000 0.1250 (reduced coord) -2.01003 -2.00975 -1.50100 -1.50053 -1.49633 -1.49467 -1.49352 -1.49245 -1.49019 -1.48528 -1.48467 -1.48465 -1.47907 -1.47710 -1.47529 -1.47237 -1.47199 -1.47042 -1.46958 -1.46709 -1.46326 -1.46148 -1.06274 -1.06274 -1.06115 -1.06107 -1.06026 -1.06017 -0.28396 -0.28061 -0.26005 -0.25565 0.05373 0.07182 0.09011 0.09508 0.10577 0.11687 0.14393 0.14549 0.16178 0.16311 0.17547 0.19337 0.20471 0.20635 0.28877 kpt# 14, nband= 47, wtk= 0.02344, kpt= 0.3750 0.0000 0.1250 (reduced coord) -2.01044 -2.01008 -1.50767 -1.50365 -1.50326 -1.49994 -1.49940 -1.49879 -1.49560 -1.49461 -1.49093 -1.49060 -1.48928 -1.48710 -1.48577 -1.48372 -1.48192 -1.47940 -1.47629 -1.47307 -1.47125 -1.46093 -1.06524 -1.06510 -1.06098 -1.06082 -1.06063 -1.06044 -0.26634 -0.26400 -0.25121 -0.24846 0.04403 0.05047 0.07803 0.08130 0.08595 0.09812 0.12767 0.12935 0.16566 0.17625 0.17819 0.18108 0.19717 0.20142 0.28726 kpt# 15, nband= 47, wtk= 0.01172, kpt= 0.5000 0.0000 0.1250 (reduced coord) -2.01034 -2.00979 -1.51046 -1.50483 -1.50112 -1.49892 -1.49594 -1.49529 -1.49161 -1.49046 -1.48861 -1.48679 -1.48521 -1.48360 -1.48154 -1.47769 -1.47748 -1.47566 -1.47407 -1.47027 -1.46802 -1.46454 -1.06613 -1.06588 -1.06127 -1.06087 -1.06021 -1.06019 -0.25798 -0.25655 -0.24698 -0.24546 0.03216 0.03782 0.06684 0.06986 0.08514 0.09855 0.12181 0.12347 0.16450 0.16917 0.18514 0.18893 0.20600 0.20833 0.28204 kpt# 16, nband= 47, wtk= 0.02344, kpt= 0.1250 0.1250 0.1250 (reduced coord) -2.01018 -2.00988 -1.50336 -1.49863 -1.49650 -1.49403 -1.49288 -1.49125 -1.49077 -1.48676 -1.48550 -1.48385 -1.48177 -1.47898 -1.47779 -1.47657 -1.47411 -1.47387 -1.47315 -1.47208 -1.46856 -1.46103 -1.06211 -1.06198 -1.06125 -1.06118 -1.06034 -1.06020 -0.28866 -0.28515 -0.26240 -0.25764 0.05033 0.07142 0.10002 0.10122 0.11691 0.13122 0.13815 0.14334 0.15472 0.15562 0.18901 0.20418 0.21081 0.21180 0.28778 kpt# 17, nband= 47, wtk= 0.04688, kpt= 0.2500 0.1250 0.1250 (reduced coord) -2.01016 -2.01009 -1.50270 -1.50093 -1.49851 -1.49837 -1.49767 -1.49529 -1.49243 -1.49180 -1.48998 -1.48812 -1.48647 -1.48544 -1.48168 -1.48024 -1.47695 -1.47521 -1.47349 -1.46923 -1.46796 -1.46614 -1.06417 -1.06414 -1.06099 -1.06092 -1.06075 -1.06066 -0.27193 -0.26916 -0.25394 -0.25055 0.05602 0.06506 0.08540 0.08967 0.09475 0.09643 0.12032 0.12928 0.15838 0.16035 0.18058 0.18626 0.19951 0.20095 0.28393 kpt# 18, nband= 47, wtk= 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-0.26489 0.04690 0.04690 0.12318 0.12318 0.14560 0.14560 0.14625 0.14625 0.16484 0.16484 0.19071 0.19071 0.22882 0.22882 0.30381 kpt# 43, nband= 47, wtk= 0.01172, kpt= 0.2500 0.0000 0.5000 (reduced coord) -2.01032 -2.01032 -1.50157 -1.50157 -1.49846 -1.49846 -1.49774 -1.49774 -1.49539 -1.49539 -1.49167 -1.49167 -1.48816 -1.48816 -1.48598 -1.48598 -1.47440 -1.47440 -1.47339 -1.47339 -1.46780 -1.46780 -1.06287 -1.06287 -1.06122 -1.06122 -1.06034 -1.06034 -0.28243 -0.28243 -0.25771 -0.25771 0.06140 0.06140 0.09171 0.09171 0.11377 0.11377 0.14462 0.14462 0.16234 0.16234 0.18327 0.18327 0.20581 0.20581 0.29518 kpt# 44, nband= 47, wtk= 0.01172, kpt= 0.3750 0.0000 0.5000 (reduced coord) -2.01009 -2.01009 -1.50557 -1.50557 -1.50313 -1.50313 -1.49479 -1.49479 -1.48954 -1.48954 -1.48749 -1.48749 -1.48644 -1.48644 -1.48296 -1.48296 -1.47469 -1.47469 -1.47374 -1.47374 -1.46104 -1.46104 -1.06507 -1.06507 -1.06089 -1.06089 -1.06046 -1.06046 -0.26527 -0.26527 -0.24973 -0.24973 0.04714 0.04714 0.07813 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0.14036 0.15523 0.15523 0.19489 0.19489 0.21189 0.21189 0.29149 kpt# 47, nband= 47, wtk= 0.02344, kpt= 0.2500 0.1250 0.5000 (reduced coord) -2.01017 -2.01017 -1.50258 -1.50258 -1.49830 -1.49830 -1.49707 -1.49707 -1.49467 -1.49467 -1.48909 -1.48909 -1.48600 -1.48600 -1.48079 -1.48079 -1.47467 -1.47467 -1.47310 -1.47310 -1.46692 -1.46692 -1.06419 -1.06419 -1.06101 -1.06101 -1.06067 -1.06067 -0.27068 -0.27068 -0.25212 -0.25212 0.06043 0.06043 0.08603 0.08603 0.09653 0.09653 0.12587 0.12587 0.15923 0.15923 0.18273 0.18273 0.20037 0.20037 0.28871 kpt# 48, nband= 47, wtk= 0.02344, kpt= 0.3750 0.1250 0.5000 (reduced coord) -2.01014 -2.01014 -1.50635 -1.50635 -1.49746 -1.49746 -1.49591 -1.49591 -1.49356 -1.49356 -1.48949 -1.48949 -1.48600 -1.48600 -1.48191 -1.48191 -1.47663 -1.47663 -1.47336 -1.47336 -1.46861 -1.46861 -1.06555 -1.06555 -1.06165 -1.06165 -1.06016 -1.06016 -0.25761 -0.25761 -0.24609 -0.24609 0.04474 0.04474 0.06803 0.06803 0.09308 0.09308 0.12310 0.12310 0.15843 0.15843 0.16864 0.16864 0.20912 0.20912 0.28448 kpt# 49, nband= 47, wtk= 0.01172, kpt= 0.2500 0.2500 0.5000 (reduced coord) -2.00977 -2.00977 -1.50926 -1.50926 -1.49382 -1.49382 -1.49114 -1.49114 -1.48706 -1.48706 -1.48278 -1.48278 -1.48128 -1.48128 -1.47604 -1.47604 -1.47060 -1.47060 -1.46633 -1.46633 -1.45981 -1.45981 -1.06483 -1.06483 -1.06196 -1.06196 -1.06022 -1.06022 -0.25791 -0.25791 -0.24600 -0.24600 0.05795 0.05795 0.06881 0.06881 0.09571 0.09571 0.12243 0.12243 0.13077 0.13077 0.17113 0.17113 0.20822 0.20822 0.28430 kpt# 50, nband= 47, wtk= 0.01172, kpt= 0.3750 0.2500 0.5000 (reduced coord) -2.01006 -2.01006 -1.50851 -1.50851 -1.49904 -1.49904 -1.49649 -1.49649 -1.49196 -1.49196 -1.48888 -1.48888 -1.48164 -1.48164 -1.47939 -1.47939 -1.47801 -1.47801 -1.47432 -1.47432 -1.46457 -1.46457 -1.06496 -1.06496 -1.06271 -1.06271 -1.06017 -1.06017 -0.25226 -0.25226 -0.24330 -0.24330 0.05736 0.05736 0.06246 0.06246 0.09444 0.09444 0.11355 0.11355 0.12869 0.12869 0.15964 0.15964 0.21879 0.21879 0.27091 Total charge density [el/Bohr^3] Maximum= 1.9091E+00 at reduced coord. 0.3704 0.7037 0.9000 Next maximum= 1.9091E+00 at reduced coord. 0.3333 0.7037 0.9000 Minimum= 8.6602E-04 at reduced coord. 0.6667 0.3333 0.1300 Next minimum= 8.6602E-04 at reduced coord. 0.6667 0.3333 0.3700 Integrated= 9.2000E+01 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 4.56034777E-02 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 4.56034777E-02 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 4.53270412E-02 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -1.3390E+03 GPa] - sigma(1 1)= 1.34170041E+03 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 1.34170041E+03 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 1.33356737E+03 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 1 ================================================================== - nproc = 48 --- !COMMENT src_file: m_xgScalapack.F90 src_line: 251 message: | xgScalapack in auto mode ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 101. getdim_nloc : deduce lmnmax = 18, lnmax = 6, lmnmaxso= 18, lnmaxso= 6. Exchange-correlation functional for the present dataset will be: GGA: Perdew-Burke-Ernzerhof functional - ixc=11 Citation for XC functional: J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996) --- !WARNING src_file: m_fftw3.F90 src_line: 2556 message: | Using FFTW3 with threads but HAVE_OPENMP is not defined! ... Unit cell volume ucvol= 9.2631004E+02 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 27 27 100 ecut(hartree)= 18.375 => boxcut(ratio)= 2.03656 kpgio: loop on k-points done in parallel inwffil: examining the header of disk file abo_DS101_WFK ================================================================================ - hdr_check: checking restart file header for consistency - current calculation restart file ------------------- ------------ calculation expects a wf_planewave | input file contains a wf_planewave . ABINIT code version 8.10.1 | ABINIT code version 8.10.1 . date 20190110 bantot **** natom 6 | date 20190110 bantot 2350 natom 6 nkpt 260 nsym 1 ngfft 27, 27, 100 | nkpt 50 nsym 24 ngfft 27, 27, 100 ntypat 2 ecut_eff 18.3746627 | ntypat 2 ecut_eff 18.3746627 usepaw 0 | usepaw 0 usewvl 0 | usewvl 0 rprimd: | rprimd: 6.4833405 -0.0000000 0.0000000 | 6.4833405 -0.0000000 0.0000000 -3.2416702 5.6147376 0.0000000 | -3.2416702 5.6147376 0.0000000 0.0000000 0.0000000 25.4465013 | 0.0000000 0.0000000 25.4465013 --- !WARNING src_file: m_hdr.F90 src_line: 4029 message: | input nkpt=260 not equal disk file nkpt=50 ... --- !WARNING src_file: m_hdr.F90 src_line: 4050 message: | input nsym=1 not equal disk file nsym=24 ... typat: | typat: 1 1 2 2 2 2 | 1 1 2 2 2 2 so_psp : | so_psp : 1 1 | 1 1 --- !WARNING src_file: m_hdr.F90 src_line: 4275 message: | input kptopt= 2 /= disk file kptopt= 1 ... znucl: | znucl: 42.00 34.00 | 42.00 34.00 pseudopotential atom type 1: | pseudopotential atom type 1: pspso 0 pspxc 11 | pspso 0 pspxc 11 pspdat 180410 pspcod 8 zion 14.0 | pspdat 180410 pspcod 8 zion 14.0 pseudopotential atom type 2: | pseudopotential atom type 2: pspso 0 pspxc 11 | pspso 0 pspxc 11 pspdat 180415 pspcod 8 zion 16.0 | pspdat 180415 pspcod 8 zion 16.0 xred: | xred: 0.3333333 0.6666667 0.2500000 | 0.3333333 0.6666667 0.2500000 0.6666667 0.3333333 0.7500000 | 0.6666667 0.3333333 0.7500000 0.3333333 0.6666667 0.6293563 | 0.3333333 0.6666667 0.6293563 0.6666667 0.3333333 0.3706437 | 0.6666667 0.3333333 0.3706437 0.6666667 0.3333333 0.1293563 | 0.6666667 0.3333333 0.1293563 0.3333333 0.6666667 0.8706437 | 0.3333333 0.6666667 0.8706437 --- !WARNING src_file: m_hdr.F90 src_line: 4570 message: | Restart of self-consistent calculation need translated wavefunctions. ... Indeed, critical differences between current calculation and restart file have been detected in: * the number, position, or weight of k-points * the format of wavefunctions (istwfk) ================================================================================ -inwffil : will read wavefunctions from disk file abo_DS101_WFK initwf: disk file gives npw= 1759 nband= 47 for kpt number= 1 --- !COMMENT src_file: m_inwffil.F90 src_line: 1961 message: | For kpt number 1 disk file has 47 bands but input file gave nband= 46. This is not fatal. Bands are skipped or filled with random numbers. ... initwf: 47 bands have been initialized from disk initwf: disk file gives npw= 3481 nband= 47 for kpt number= 2 --- !COMMENT src_file: m_inwffil.F90 src_line: 1961 message: | For kpt number 2 disk file has 47 bands but input file gave nband= 46. This is not fatal. Bands are skipped or filled with random numbers. ... initwf: 47 bands have been initialized from disk initwf: disk file gives npw= 3475 nband= 47 for kpt number= 3 --- !COMMENT src_file: m_inwffil.F90 src_line: 1961 message: | For kpt number 3 disk file has 47 bands but input file gave nband= 46. This is not fatal. Bands are skipped or filled with random numbers. ... initwf: 47 bands have been initialized from disk initwf: disk file gives npw= 3497 nband= 47 for kpt number= 4 --- !COMMENT src_file: m_inwffil.F90 src_line: 1961 message: | For kpt number 4 disk file has 47 bands but input file gave nband= 46. This is not fatal. Bands are skipped or filled with random numbers. ... initwf: 47 bands have been initialized from disk initwf: disk file gives npw= 1754 nband= 47 for kpt number= 5 --- !COMMENT src_file: m_inwffil.F90 src_line: 1961 message: | For kpt number 5 disk file has 47 bands but input file gave nband= 46. This is not fatal. Bands are skipped or filled with random numbers. ... initwf: 47 bands have been initialized from disk - newkpt: read input wf with ikpt,npw= 1 3517, make ikpt,npw= 1 3517 - newkpt: read input wf with ikpt,npw= 2 3481, make ikpt,npw= 2 3481 - newkpt: read input wf with ikpt,npw= 3 3475, make ikpt,npw= 3 3475 - newkpt: read input wf with ikpt,npw= 4 3497, make ikpt,npw= 4 3497 - newkpt: read input wf with ikpt,npw= 5 3508, make ikpt,npw= 5 3508 - newkpt: read input wf with ikpt,npw= 6 3481, make ikpt,npw= 6 3481 _setup2: Arith. and geom. avg. npw (full set) are 3484.682 3484.670 mkrho: echo density (plane-wave part only) Total charge density [el/Bohr^3] Maximum= 1.8962E+00 at reduced coord. 0.7037 0.3333 0.4000 Minimum= 9.3242E-04 at reduced coord. 0.6667 0.3333 0.1300 Integrated= 9.2000E+01 initberry: Reduced electric field (ebar) red_efieldbar(1:3) = 0.000000000 0.000000000 0.012723251 initberry: for direction 1, nkstr = 8, nstr = 64 initberry: for direction 2, nkstr = 8, nstr = 64 initberry: for direction 3, nkstr = 8, nstr = 64 initberry: COMMENT - As a rough estimate, to be below the critical field, the bandgap of your system should be larger than 2.77 eV. ================================================================================ Computing the polarization (Berry phase) for reciprocal vector: 0.12500 0.00000 0.00000 (in reduced coordinates) 0.01928 0.01113 0.00000 (in cartesian coordinates - atomic units) Number of strings: 64 Number of k points in string: 8 Compute the electronic contribution to polarization istr polberry(istr) 1 0.131035003E-10 2 0.123719817E-08 3 -0.102351037E-06 4 -0.157695144E-06 5 -0.500000003E+00 6 -0.157695144E-06 7 -0.102351037E-06 8 0.123719817E-08 9 0.142810323E-10 10 -0.724933673E-09 11 -0.309538662E-06 12 -0.583863516E-06 13 -0.500000003E+00 14 -0.121574467E-06 15 -0.102526710E-06 16 0.204545872E-08 17 0.879924927E-10 18 0.743573405E-09 19 -0.512166881E-07 20 -0.226192086E-07 21 -0.500000003E+00 22 -0.121703774E-06 23 -0.102580808E-06 24 0.206329978E-08 25 0.848428666E-10 26 0.205148975E-08 27 0.176261468E-06 28 0.235039464E-06 29 -0.500000003E+00 30 -0.513085301E-07 31 -0.427365374E-07 32 0.377763194E-09 33 -0.564273803E-10 34 -0.183773399E-09 35 -0.432119912E-07 36 -0.753226004E-07 37 0.919216492E-06 38 -0.753226006E-07 39 -0.432119907E-07 40 -0.183774140E-09 41 0.848429198E-10 42 0.377763824E-09 43 -0.427365374E-07 44 -0.513085300E-07 45 -0.500000003E+00 46 0.235039464E-06 47 0.176261468E-06 48 0.205149013E-08 49 0.879924927E-10 50 0.206329978E-08 51 -0.102580808E-06 52 -0.121703774E-06 53 -0.500000003E+00 54 -0.226192086E-07 55 -0.512166881E-07 56 0.743573405E-09 57 0.142810323E-10 58 0.204545871E-08 59 -0.102526710E-06 60 -0.121574467E-06 61 -0.500000003E+00 62 -0.583863516E-06 63 -0.309538662E-06 64 -0.724933673E-09 total -0.546875319E-01 (isppol= 1) Compute the ionic contributions itom itypat polion 1 1 0.666666667E+00 2 1 -0.666666667E+00 3 2 -0.666666667E+00 4 2 0.666666667E+00 5 2 0.666666667E+00 6 2 -0.666666667E+00 total -4.884981308E-14 Summary of the results Electronic Berry phase -5.468753188E-02 Ionic phase -4.884981308E-14 Total phase -5.468753188E-02 Remapping in [-1,1] -5.468753188E-02 Polarization -3.314831175E-04 (a.u. of charge)/bohr^2 Polarization -1.896572750E-02 C/m^2 Computing the polarization (Berry phase) for reciprocal vector: 0.00000 0.12500 0.00000 (in reduced coordinates) 0.00000 0.02226 0.00000 (in cartesian coordinates - atomic units) Number of strings: 64 Number of k points in string: 8 Compute the electronic contribution to polarization istr polberry(istr) 1 0.126489241E-09 2 0.123347922E-09 3 0.368366359E-06 4 0.166936045E-05 5 0.168580698E-05 6 0.166936045E-05 7 0.368366359E-06 8 0.123347922E-09 9 -0.211567915E-08 10 -0.210476657E-08 11 0.268642693E-05 12 0.335134511E-05 13 0.649114131E-05 14 0.634371337E-05 15 0.369710590E-06 16 0.155184027E-09 17 0.285868699E-08 18 0.285436412E-08 19 -0.604639188E-06 20 -0.471307198E-06 21 -0.109982658E-06 22 -0.876644002E-07 23 0.373596206E-06 24 0.107911637E-09 25 -0.611701978E-09 26 -0.595595302E-09 27 -0.501589008E-07 28 -0.264186143E-06 29 0.412939141E-06 30 0.295730035E-06 31 0.273235189E-06 32 0.656578008E-09 33 0.686279754E-09 34 0.710656815E-09 35 0.274991461E-06 36 0.982967358E-06 37 0.100585311E-05 38 0.982967361E-06 39 0.274991464E-06 40 0.710658571E-09 41 -0.611702657E-09 42 0.656578029E-09 43 0.273235190E-06 44 0.295730034E-06 45 0.412939143E-06 46 -0.264186143E-06 47 -0.501589008E-07 48 -0.595595643E-09 49 0.285868699E-08 50 0.107911637E-09 51 0.373596206E-06 52 -0.876644002E-07 53 -0.109982658E-06 54 -0.471307198E-06 55 -0.604639188E-06 56 0.285436412E-08 57 -0.211567915E-08 58 0.155184027E-09 59 0.369710590E-06 60 0.634371337E-05 61 0.649114131E-05 62 0.335134511E-05 63 0.268642693E-05 64 -0.210476657E-08 total 0.739183139E-06 (isppol= 1) Compute the ionic contributions itom itypat polion 1 1 -0.666666667E+00 2 1 0.666666667E+00 3 2 0.666666667E+00 4 2 -0.666666667E+00 5 2 -0.666666667E+00 6 2 0.666666667E+00 total -4.884981308E-14 Summary of the results Electronic Berry phase 7.391831387E-07 Ionic phase -4.884981308E-14 Total phase 7.391830899E-07 Remapping in [-1,1] 7.391830899E-07 Polarization 4.480485892E-09 (a.u. of charge)/bohr^2 Polarization 2.563499316E-07 C/m^2 Computing the polarization (Berry phase) for reciprocal vector: 0.00000 0.00000 0.12500 (in reduced coordinates) 0.00000 0.00000 0.00491 (in cartesian coordinates - atomic units) Number of strings: 64 Number of k points in string: 8 Compute the electronic contribution to polarization istr polberry(istr) 1 -0.194790135E-12 2 0.261296608E-11 3 0.378458110E-11 4 0.915284273E-12 5 -0.536773200E-11 6 0.914887071E-12 7 0.378453993E-11 8 0.261291870E-11 9 -0.192201976E-12 10 0.350334932E-11 11 0.147879185E-11 12 -0.218490311E-10 13 -0.479195007E-10 14 0.378818567E-11 15 0.261274253E-11 16 -0.199343079E-12 17 0.350416922E-11 18 0.350495865E-11 19 0.541035750E-11 20 0.237246856E-08 21 0.237259732E-08 22 0.378615350E-11 23 0.261362574E-11 24 -0.198871311E-12 25 0.350435122E-11 26 0.540719426E-11 27 0.540704320E-11 28 0.237129226E-08 29 0.237069231E-08 30 0.524836186E-07 31 -0.189237013E-12 32 0.350704468E-11 33 -0.112992730E-08 34 0.540372626E-11 35 0.237048303E-08 36 0.237167454E-08 37 -0.500000000E+00 38 0.237167455E-08 39 0.237048403E-08 40 0.540368301E-11 41 0.350419909E-11 42 0.350742339E-11 43 -0.188626764E-12 44 0.524836192E-07 45 0.237069249E-08 46 0.237129291E-08 47 0.540675985E-11 48 0.540712121E-11 49 0.350383938E-11 50 -0.198650674E-12 51 0.261581704E-11 52 0.378601833E-11 53 0.237259765E-08 54 0.237246834E-08 55 0.541048314E-11 56 0.350509043E-11 57 -0.196546478E-12 58 -0.199656058E-12 59 0.261356876E-11 60 0.378535406E-11 61 -0.479194470E-10 62 -0.218485385E-10 63 0.147886517E-11 64 0.350310955E-11 total -0.781249793E-02 (isppol= 1) Compute the ionic contributions itom itypat polion 1 1 -0.500000000E+00 2 1 0.500000000E+00 3 2 0.697011750E-01 4 2 -0.697011750E-01 5 2 0.697011750E-01 6 2 -0.697011750E-01 total -1.554312234E-14 Summary of the results Electronic Berry phase -7.812497926E-03 Ionic phase -1.554312234E-14 Total phase -7.812497926E-03 Remapping in [-1,1] -7.812497926E-03 Polarization -2.146157665E-04 (a.u. of charge)/bohr^2 Polarization -1.227918989E-02 C/m^2 getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 27 27 100 ecut(hartree)= 18.375 => boxcut(ratio)= 2.03656 ====> STARTING DFT-D3 computation Begin the computation of the Coordination Numbers (CN) required for DFT-D3 energy corrections... ... Done. max(CN) = 8.10191 (atom 1) ; min(CN) = 3.74780 (atom 5) Begin the computation of the C6(CN) required for DFT-D3 energy corrections... ... Done. max(C6) =******** ; min(C6) =******** Begin the computation of pair-wise term of DFT-D3 energy contribution... ...Done. -------------------------------------------------------------- Van der Waals DFT-D3 semi-empirical dispersion potential with Becke-Jonhson (BJ) refined by Grimme et al. J. Comput. Chem. 32, 1456 (2011) --------------------------------------------------------------- Scaling factors: s6 = 1.000, s8 = 0.787 Damping parameters: a1 = 0.429, a2 = 4.441 Cut-off radius = 1.22451E+02 Bohr Number of pairs contributing = 298872 DFT-D3 (no 3-body) energy contribution = -9.13794E-02 Ha --------------------------------------------------------------- 3-Body Term Contribution: Number of shells considered = 23 Additional 3-body contribution = 6.40062170248E-03 Ha Total E (2-body and 3-body) = -8.49787322824E-02Ha ---------------------------------------------------------------- ITER STEP NUMBER 1 vtorho : nnsclo_now=2, note that nnsclo,dbl_nnsclo,istep=0 0 1 Total charge density [el/Bohr^3] Maximum= 1.9244E+00 at reduced coord. 0.6296 0.3333 0.1000 Minimum= 9.0448E-04 at reduced coord. 0.3333 0.6667 0.6300 Integrated= 9.2000E+01 Computing the polarization (Berry phase) for reciprocal vector: 0.12500 0.00000 0.00000 (in reduced coordinates) 0.01928 0.01113 0.00000 (in cartesian coordinates - atomic units) Number of strings: 64 Number of k points in string: 8 Compute the electronic contribution to polarization istr polberry(istr) 1 0.116615828E-01 2 -0.110677109E-01 3 -0.444201171E-02 4 -0.345380457E-01 5 -0.535986886E-01 6 -0.345380457E-01 7 -0.444201171E-02 8 -0.110677109E-01 9 -0.294764006E-02 10 0.133889136E-01 11 -0.617000806E-02 12 -0.157122593E-01 13 0.453488180E-02 14 0.397934743E-01 15 -0.132403318E-01 16 -0.166674960E-02 17 -0.278939442E-02 18 0.114141692E-02 19 0.590618838E-03 20 -0.450785840E-01 21 0.124804418E-01 22 0.521813208E-02 23 0.681659813E-02 24 0.436704245E-02 25 0.590227131E-02 26 -0.168292155E-02 27 0.783023482E-02 28 -0.299422013E-01 29 -0.231935152E-01 30 0.676657114E-03 31 -0.488875588E-02 32 0.132788539E-01 33 -0.124484968E-04 34 0.168040216E-01 35 -0.199014271E-01 36 0.636514977E-01 37 -0.649035189E-03 38 0.636514977E-01 39 -0.199014271E-01 40 0.168040216E-01 41 0.590227131E-02 42 0.132788539E-01 43 -0.488875588E-02 44 0.676657114E-03 45 -0.231935152E-01 46 -0.299422013E-01 47 0.783023482E-02 48 -0.168292155E-02 49 -0.278939442E-02 50 0.436704245E-02 51 0.681659813E-02 52 0.521813208E-02 53 0.124804418E-01 54 -0.450785840E-01 55 0.590618838E-03 56 0.114141692E-02 57 -0.294764006E-02 58 -0.166674960E-02 59 -0.132403318E-01 60 0.397934743E-01 61 0.453488180E-02 62 -0.157122593E-01 63 -0.617000806E-02 64 0.133889136E-01 total -0.131518109E-02 (isppol= 1) Compute the ionic contributions itom itypat polion 1 1 0.666666667E+00 2 1 -0.666666667E+00 3 2 -0.666666667E+00 4 2 0.666666667E+00 5 2 0.666666667E+00 6 2 -0.666666667E+00 total -4.884981308E-14 Summary of the results Electronic Berry phase -1.315181088E-03 Ionic phase -4.884981308E-14 Total phase -1.315181088E-03 Remapping in [-1,1] -1.315181088E-03 Polarization -7.971841338E-06 (a.u. of charge)/bohr^2 Polarization -4.561070007E-04 C/m^2 Computing the polarization (Berry phase) for reciprocal vector: 0.00000 0.12500 0.00000 (in reduced coordinates) 0.00000 0.02226 0.00000 (in cartesian coordinates - atomic units) Number of strings: 64 Number of k points in string: 8 Compute the electronic contribution to polarization istr polberry(istr) 1 -0.352046689E-01 2 -0.229928534E-01 3 -0.656056237E-01 4 -0.173080349E-01 5 -0.205670264E+00 6 -0.173080349E-01 7 -0.656056237E-01 8 -0.229928534E-01 9 -0.183100890E-01 10 -0.258756689E-01 11 -0.147496456E-01 12 -0.123205001E-01 13 -0.897092374E-02 14 -0.441076956E-02 15 -0.280821656E-01 16 0.279646021E-02 17 0.677744665E-02 18 -0.213059741E-01 19 -0.291778681E-01 20 -0.297720160E-01 21 0.557518748E-01 22 -0.292222923E-01 23 0.285161497E-01 24 -0.461613819E-02 25 -0.110083258E-01 26 -0.319055788E-01 27 -0.334992642E-01 28 -0.324702861E-01 29 -0.297448888E-01 30 -0.415240393E-01 31 -0.314075619E-01 32 -0.156756924E-01 33 -0.372452223E-01 34 -0.226913187E-01 35 -0.441395973E-01 36 -0.102299849E-01 37 -0.261143778E-01 38 -0.102299849E-01 39 -0.441395973E-01 40 -0.226913187E-01 41 -0.110083258E-01 42 -0.156756924E-01 43 -0.314075619E-01 44 -0.415240393E-01 45 -0.297448888E-01 46 -0.324702861E-01 47 -0.334992642E-01 48 -0.319055788E-01 49 0.677744665E-02 50 -0.461613819E-02 51 0.285161497E-01 52 -0.292222923E-01 53 0.557518748E-01 54 -0.297720160E-01 55 -0.291778681E-01 56 -0.213059741E-01 57 -0.183100890E-01 58 0.279646021E-02 59 -0.280821656E-01 60 -0.441076956E-02 61 -0.897092374E-02 62 -0.123205001E-01 63 -0.147496456E-01 64 -0.258756689E-01 total -0.217278887E-01 (isppol= 1) Compute the ionic contributions itom itypat polion 1 1 -0.666666667E+00 2 1 0.666666667E+00 3 2 0.666666667E+00 4 2 -0.666666667E+00 5 2 -0.666666667E+00 6 2 0.666666667E+00 total -4.884981308E-14 Summary of the results Electronic Berry phase -2.172788866E-02 Ionic phase -4.884981308E-14 Total phase -2.172788866E-02 Remapping in [-1,1] -2.172788866E-02 Polarization -1.317014687E-04 (a.u. of charge)/bohr^2 Polarization -7.535268119E-03 C/m^2 Computing the polarization (Berry phase) for reciprocal vector: 0.00000 0.00000 0.12500 (in reduced coordinates) 0.00000 0.00000 0.00491 (in cartesian coordinates - atomic units) Number of strings: 64 Number of k points in string: 8 Compute the electronic contribution to polarization istr polberry(istr) 1 0.130863700E-01 2 0.147891417E-01 3 0.108861220E-01 4 0.811462401E-02 5 0.739605620E-02 6 0.811462401E-02 7 0.108861220E-01 8 0.147891417E-01 9 0.118278633E-01 10 0.102062392E-01 11 0.841364989E-02 12 0.783981625E-02 13 0.104619111E-01 14 0.989714482E-02 15 0.114664332E-01 16 0.119111085E-01 17 0.112678140E-01 18 0.920505923E-02 19 0.850924565E-02 20 0.780599264E-02 21 0.796641789E-02 22 0.772746980E-02 23 0.110037873E-01 24 0.104751914E-01 25 0.889465539E-02 26 0.771042479E-02 27 0.762110856E-02 28 0.644453280E-02 29 0.764501778E-02 30 0.177131545E-01 31 0.851679387E-02 32 0.954961008E-02 33 0.725067296E-02 34 0.685428567E-02 35 0.796281911E-02 36 0.735970958E-02 37 0.493004300E-02 38 0.735970958E-02 39 0.796281911E-02 40 0.685428567E-02 41 0.889465539E-02 42 0.954961008E-02 43 0.851679387E-02 44 0.177131545E-01 45 0.764501778E-02 46 0.644453280E-02 47 0.762110856E-02 48 0.771042479E-02 49 0.112678140E-01 50 0.104751914E-01 51 0.110037873E-01 52 0.772746980E-02 53 0.796641789E-02 54 0.780599264E-02 55 0.850924565E-02 56 0.920505923E-02 57 0.118278633E-01 58 0.119111085E-01 59 0.114664332E-01 60 0.989714482E-02 61 0.104619111E-01 62 0.783981625E-02 63 0.841364989E-02 64 0.102062392E-01 total 0.944933485E-02 (isppol= 1) Compute the ionic contributions itom itypat polion 1 1 -0.500000000E+00 2 1 0.500000000E+00 3 2 0.697011750E-01 4 2 -0.697011750E-01 5 2 0.697011750E-01 6 2 -0.697011750E-01 total -1.554312234E-14 Summary of the results Electronic Berry phase 9.449334847E-03 Ionic phase -1.554312234E-14 Total phase 9.449334847E-03 Remapping in [-1,1] 9.449334847E-03 Polarization 2.595810278E-04 (a.u. of charge)/bohr^2 Polarization 1.485186659E-02 C/m^2 scfcv: Constant unreduced E-field: (a. u.) E: 0.000000000E+00 0.000000000E+00 5.000000000E-04 P: 6.683278893E-05 -1.317014687E-04 2.595810278E-04 ebar: 0.000000000E+00 0.000000000E+00 1.272325067E-02 pbar: 5.445004944E-03 -1.201494628E-02 8.300626849E-02 e: 0.000000000E+00 0.000000000E+00 1.448399718E-03 p: -1.315181088E-03 -2.172788866E-02 9.449334847E-03 (S.I.), that is V/m for E, and C/m^2 for P - E: 0.000000000E+00 0.000000000E+00 2.571103160E+08 P: 3.823822078E-03 -7.535268119E-03 1.485186659E-02 rhotov : is_hybrid_ncpp= F rhotov : n3xccc= 0 ETOT 1 -564.41971705102 -5.644E+02 7.085E-02 5.034E+03 scprqt: = -3.8225370E-01 hartree Simple mixing update: residual square of the potential : 460.61459285455635 scfcv_core: previous iteration took 02:31 ITER STEP NUMBER 2 vtorho : nnsclo_now=2, note that nnsclo,dbl_nnsclo,istep=0 0 2 Total charge density [el/Bohr^3] Maximum= 1.8945E+00 at reduced coord. 0.3333 0.6667 0.6600 Minimum= 8.6669E-04 at reduced coord. 0.6667 0.3333 0.3700 Integrated= 9.2000E+01 Computing the polarization (Berry phase) for reciprocal vector: 0.12500 0.00000 0.00000 (in reduced coordinates) 0.01928 0.01113 0.00000 (in cartesian coordinates - atomic units) Number of strings: 64 Number of k points in string: 8 Compute the electronic contribution to polarization istr polberry(istr) 1 -0.353324624E+00 2 -0.124685362E-01 3 -0.752575233E-03 4 0.294545738E-02 5 0.142279857E+00 6 0.294545738E-02 7 -0.752575233E-03 8 -0.124685362E-01 9 -0.125919910E-01 10 0.292218400E-01 11 -0.232409639E-01 12 -0.716583068E-02 13 -0.992857251E-01 14 0.410299001E-01 15 -0.999375387E-03 16 -0.530551467E-01 17 0.403768848E-02 18 0.191356907E-01 19 -0.206284522E-01 20 -0.467236052E-01 21 -0.456927721E+00 22 0.304450436E-02 23 0.418932861E-01 24 0.138286575E-01 25 0.334075451E-02 26 0.795782108E-02 27 0.105936820E-02 28 -0.351920438E-01 29 -0.207239376E-01 30 -0.820578402E-02 31 0.180350571E-01 32 0.235130991E-01 33 -0.255923612E-03 34 -0.221431759E-01 35 -0.224124056E-01 36 0.335508155E-01 37 -0.547796266E-02 38 0.335508155E-01 39 -0.224124056E-01 40 -0.221431759E-01 41 0.334075451E-02 42 0.235130991E-01 43 0.180350571E-01 44 -0.820578402E-02 45 -0.207239376E-01 46 -0.351920438E-01 47 0.105936820E-02 48 0.795782108E-02 49 0.403768848E-02 50 0.138286575E-01 51 0.418932861E-01 52 0.304450436E-02 53 -0.456927721E+00 54 -0.467236052E-01 55 -0.206284522E-01 56 0.191356907E-01 57 -0.125919910E-01 58 -0.530551467E-01 59 -0.999375387E-03 60 0.410299001E-01 61 -0.992857251E-01 62 -0.716583068E-02 63 -0.232409639E-01 64 0.292218400E-01 total -0.221347705E-01 (isppol= 1) Compute the ionic contributions itom itypat polion 1 1 0.666666667E+00 2 1 -0.666666667E+00 3 2 -0.666666667E+00 4 2 0.666666667E+00 5 2 0.666666667E+00 6 2 -0.666666667E+00 total -4.884981308E-14 Summary of the results Electronic Berry phase -2.213477049E-02 Ionic phase -4.884981308E-14 Total phase -2.213477049E-02 Remapping in [-1,1] -2.213477049E-02 Polarization -1.341677431E-04 (a.u. of charge)/bohr^2 Polarization -7.676375419E-03 C/m^2 Computing the polarization (Berry phase) for reciprocal vector: 0.00000 0.12500 0.00000 (in reduced coordinates) 0.00000 0.02226 0.00000 (in cartesian coordinates - atomic units) Number of strings: 64 Number of k points in string: 8 Compute the electronic contribution to polarization istr polberry(istr) 1 0.288427425E-02 2 -0.572355403E-02 3 -0.666506490E-02 4 0.136137579E+00 5 -0.727131579E+00 6 0.136137579E+00 7 -0.666506490E-02 8 -0.572355403E-02 9 0.124582601E-02 10 -0.411980485E-01 11 0.144917314E-02 12 0.812117102E-01 13 -0.324514490E-01 14 -0.165258841E+00 15 -0.683079630E-02 16 0.552447038E-01 17 0.330246570E-02 18 -0.979276046E-02 19 -0.564999975E-02 20 0.381656736E-02 21 -0.269446339E+00 22 -0.756458488E-02 23 0.124052144E-01 24 0.143919464E-01 25 0.313589476E-02 26 0.154766234E-01 27 -0.251168078E-02 28 0.280484289E-02 29 -0.162217204E-01 30 -0.797173946E-03 31 -0.378846375E-03 32 0.771885610E-02 33 -0.492327553E-02 34 0.157170717E-01 35 -0.702664105E-02 36 0.717823945E-02 37 0.399017312E-02 38 0.717823945E-02 39 -0.702664105E-02 40 0.157170717E-01 41 0.313589476E-02 42 0.771885610E-02 43 -0.378846375E-03 44 -0.797173946E-03 45 -0.162217204E-01 46 0.280484289E-02 47 -0.251168078E-02 48 0.154766234E-01 49 0.330246570E-02 50 0.143919464E-01 51 0.124052144E-01 52 -0.756458488E-02 53 -0.269446339E+00 54 0.381656736E-02 55 -0.564999975E-02 56 -0.979276046E-02 57 0.124582601E-02 58 0.552447038E-01 59 -0.683079630E-02 60 -0.165258841E+00 61 -0.324514490E-01 62 0.812117102E-01 63 0.144917314E-02 64 -0.411980485E-01 total -0.180897184E-01 (isppol= 1) Compute the ionic contributions itom itypat polion 1 1 -0.666666667E+00 2 1 0.666666667E+00 3 2 0.666666667E+00 4 2 -0.666666667E+00 5 2 -0.666666667E+00 6 2 0.666666667E+00 total -4.884981308E-14 Summary of the results Electronic Berry phase -1.808971842E-02 Ionic phase -4.884981308E-14 Total phase -1.808971842E-02 Remapping in [-1,1] -1.808971842E-02 Polarization -1.096490562E-04 (a.u. of charge)/bohr^2 Polarization -6.273544596E-03 C/m^2 Computing the polarization (Berry phase) for reciprocal vector: 0.00000 0.00000 0.12500 (in reduced coordinates) 0.00000 0.00000 0.00491 (in cartesian coordinates - atomic units) Number of strings: 64 Number of k points in string: 8 Compute the electronic contribution to polarization istr polberry(istr) 1 0.711698200E-02 2 0.146937331E-01 3 0.203832062E-01 4 0.822270685E-02 5 -0.171627752E+00 6 0.822270685E-02 7 0.203832062E-01 8 0.146937331E-01 9 0.126879358E-01 10 0.270888866E-01 11 0.117266315E-01 12 0.924495208E-01 13 0.118680939E-01 14 0.130070059E-01 15 0.254065656E-01 16 0.117220593E-01 17 0.194956371E-01 18 0.124222234E-01 19 0.108180436E-01 20 0.860591469E-02 21 0.972573247E-02 22 0.124919975E-01 23 0.185857390E-01 24 0.233839408E-01 25 0.110963332E-01 26 0.116164944E-01 27 0.848453444E-02 28 0.855160806E-02 29 0.955753887E-02 30 0.929084866E-02 31 0.135296959E-01 32 0.139587589E-01 33 0.800481401E-02 34 0.311744380E+00 35 0.851234070E-02 36 -0.491275040E+00 37 0.157086363E+00 38 -0.491275040E+00 39 0.851234070E-02 40 0.311744380E+00 41 0.110963332E-01 42 0.139587589E-01 43 0.135296959E-01 44 0.929084866E-02 45 0.955753887E-02 46 0.855160806E-02 47 0.848453444E-02 48 0.116164944E-01 49 0.194956371E-01 50 0.233839408E-01 51 0.185857390E-01 52 0.124919975E-01 53 0.972573247E-02 54 0.860591469E-02 55 0.108180436E-01 56 0.124222234E-01 57 0.126879358E-01 58 0.117220593E-01 59 0.254065656E-01 60 0.130070059E-01 61 0.118680939E-01 62 0.924495208E-01 63 0.117266315E-01 64 0.270888866E-01 total 0.875447719E-02 (isppol= 1) Compute the ionic contributions itom itypat polion 1 1 -0.500000000E+00 2 1 0.500000000E+00 3 2 0.697011750E-01 4 2 -0.697011750E-01 5 2 0.697011750E-01 6 2 -0.697011750E-01 total -1.554312234E-14 Summary of the results Electronic Berry phase 8.754477192E-03 Ionic phase -1.554312234E-14 Total phase 8.754477192E-03 Remapping in [-1,1] 8.754477192E-03 Polarization 2.404927145E-04 (a.u. of charge)/bohr^2 Polarization 1.375973330E-02 C/m^2 scfcv: Constant unreduced E-field: (a. u.) E: 0.000000000E+00 0.000000000E+00 5.000000000E-04 P: -9.161765308E-05 -1.096490562E-04 2.404927145E-04 ebar: 0.000000000E+00 0.000000000E+00 1.272325067E-02 pbar: -7.464278866E-03 -4.004355105E-03 7.690239536E-02 e: 0.000000000E+00 0.000000000E+00 1.448399718E-03 p: -2.213477049E-02 -1.808971842E-02 8.754477192E-03 (S.I.), that is V/m for E, and C/m^2 for P - E: 0.000000000E+00 0.000000000E+00 2.571103160E+08 P: -5.241882168E-03 -6.273544596E-03 1.375973330E-02 rhotov : is_hybrid_ncpp= F rhotov : n3xccc= 0 ETOT 2 -561.58876070863 2.831E+00 1.460E-01 1.482E+04 scprqt: = -3.6744800E-01 hartree Anderson update: residual square of the potential: 1941.4876107506625 mixing of old trial potential : 0.67523662693989328 predicted best residual square on the line: 14.961395896303021 scfcv_core: previous iteration took 01:20 ITER STEP NUMBER 3 vtorho : nnsclo_now=1, note that nnsclo,dbl_nnsclo,istep=0 0 3 Total charge density [el/Bohr^3] Maximum= 1.9103E+00 at reduced coord. 0.3333 0.6667 0.6600 Minimum= 8.6676E-04 at reduced coord. 0.3333 0.6667 0.6300 Integrated= 9.2000E+01 Computing the polarization (Berry phase) for reciprocal vector: 0.12500 0.00000 0.00000 (in reduced coordinates) 0.01928 0.01113 0.00000 (in cartesian coordinates - atomic units) Number of strings: 64 Number of k points in string: 8 Compute the electronic contribution to polarization istr polberry(istr) 1 0.443326731E-01 2 0.151806363E-02 3 0.272322402E-02 4 -0.521942454E-02 5 0.113197247E+00 6 -0.521942454E-02 7 0.272322402E-02 8 0.151806363E-02 9 -0.146413643E-01 10 0.496421779E-02 11 0.653362462E-02 12 -0.854047045E-03 13 0.505814620E-01 14 -0.189560492E-01 15 -0.442631360E-02 16 0.446977532E-02 17 -0.842702022E-02 18 -0.420717904E-02 19 0.541231274E-02 20 0.114543111E-01 21 0.234640802E+00 22 0.294942797E-02 23 -0.143226660E-01 24 0.426502946E-02 25 0.276099328E-01 26 -0.475013043E-02 27 0.101646572E-02 28 0.531274233E-02 29 0.353854038E-01 30 0.490361426E-02 31 -0.668894397E-02 32 0.544879904E-02 33 0.324605836E-02 34 0.151154247E-01 35 0.297931953E-02 36 -0.232014924E-01 37 -0.324907299E-01 38 -0.232014924E-01 39 0.297931953E-02 40 0.151154247E-01 41 0.276099328E-01 42 0.544879904E-02 43 -0.668894397E-02 44 0.490361426E-02 45 0.353854038E-01 46 0.531274233E-02 47 0.101646572E-02 48 -0.475013043E-02 49 -0.842702022E-02 50 0.426502946E-02 51 -0.143226660E-01 52 0.294942797E-02 53 0.234640802E+00 54 0.114543111E-01 55 0.541231274E-02 56 -0.420717904E-02 57 -0.146413643E-01 58 0.446977532E-02 59 -0.442631360E-02 60 -0.189560492E-01 61 0.505814620E-01 62 -0.854047045E-03 63 0.653362462E-02 64 0.496421779E-02 total 0.120541233E-01 (isppol= 1) Compute the ionic contributions itom itypat polion 1 1 0.666666667E+00 2 1 -0.666666667E+00 3 2 -0.666666667E+00 4 2 0.666666667E+00 5 2 0.666666667E+00 6 2 -0.666666667E+00 total -4.884981308E-14 Summary of the results Electronic Berry phase 1.205412332E-02 Ionic phase -4.884981308E-14 Total phase 1.205412332E-02 Remapping in [-1,1] 1.205412332E-02 Polarization 7.306488773E-05 (a.u. of charge)/bohr^2 Polarization 4.180390124E-03 C/m^2 Computing the polarization (Berry phase) for reciprocal vector: 0.00000 0.12500 0.00000 (in reduced coordinates) 0.00000 0.02226 0.00000 (in cartesian coordinates - atomic units) Number of strings: 64 Number of k points in string: 8 Compute the electronic contribution to polarization istr polberry(istr) 1 -0.362184719E-01 2 0.107604952E+00 3 -0.675601226E-02 4 -0.314331625E-02 5 -0.916230966E-01 6 -0.314331625E-02 7 -0.675601226E-02 8 0.107604952E+00 9 -0.171166941E-01 10 -0.276379510E-02 11 0.148704626E-03 12 -0.164859350E-01 13 -0.143892213E-01 14 0.155539935E-01 15 -0.915002378E-02 16 -0.105492720E-01 17 -0.900779498E-02 18 -0.342037571E-02 19 -0.252915310E-02 20 -0.188964123E-02 21 0.258554617E+00 22 -0.637664944E-02 23 0.562662005E-02 24 -0.188086678E-02 25 0.846794347E-02 26 -0.778346804E-02 27 -0.620082251E-04 28 0.431567325E-02 29 0.164329871E-01 30 -0.762080261E-02 31 -0.237708182E-02 32 -0.320163827E-02 33 -0.881057333E-01 34 -0.529706364E-02 35 -0.990027416E-02 36 -0.528746774E-02 37 0.545317837E-02 38 -0.528746774E-02 39 -0.990027416E-02 40 -0.529706364E-02 41 0.846794347E-02 42 -0.320163827E-02 43 -0.237708182E-02 44 -0.762080261E-02 45 0.164329871E-01 46 0.431567325E-02 47 -0.620082251E-04 48 -0.778346804E-02 49 -0.900779498E-02 50 -0.188086678E-02 51 0.562662005E-02 52 -0.637664944E-02 53 0.258554617E+00 54 -0.188964123E-02 55 -0.252915310E-02 56 -0.342037571E-02 57 -0.171166941E-01 58 -0.105492720E-01 59 -0.915002378E-02 60 0.155539935E-01 61 -0.143892213E-01 62 -0.164859350E-01 63 0.148704626E-03 64 -0.276379510E-02 total 0.513968355E-02 (isppol= 1) Compute the ionic contributions itom itypat polion 1 1 -0.666666667E+00 2 1 0.666666667E+00 3 2 0.666666667E+00 4 2 -0.666666667E+00 5 2 -0.666666667E+00 6 2 0.666666667E+00 total -4.884981308E-14 Summary of the results Electronic Berry phase 5.139683552E-03 Ionic phase -4.884981308E-14 Total phase 5.139683552E-03 Remapping in [-1,1] 5.139683552E-03 Polarization 3.115368839E-05 (a.u. of charge)/bohr^2 Polarization 1.782450850E-03 C/m^2 Computing the polarization (Berry phase) for reciprocal vector: 0.00000 0.00000 0.12500 (in reduced coordinates) 0.00000 0.00000 0.00491 (in cartesian coordinates - atomic units) Number of strings: 64 Number of k points in string: 8 Compute the electronic contribution to polarization istr polberry(istr) 1 0.779170366E-02 2 0.108003619E-01 3 0.115959191E-01 4 0.467125464E-02 5 -0.247524368E+00 6 0.467125464E-02 7 0.115959191E-01 8 0.108003619E-01 9 0.108655325E-01 10 0.145641480E-01 11 0.752224883E-02 12 0.170288053E-01 13 0.696189689E-02 14 0.719994436E-02 15 0.147901960E-01 16 0.107267774E-01 17 0.117437843E-01 18 0.743192836E-02 19 0.693762842E-02 20 0.521166594E-02 21 0.640347881E-02 22 0.743159962E-02 23 0.118411591E-01 24 0.145605284E-01 25 0.649188480E-02 26 0.621966231E-02 27 0.526503275E-02 28 0.533555031E-02 29 0.603755911E-02 30 0.720855528E-02 31 0.748136750E-02 32 0.733433158E-02 33 -0.426338524E-01 34 0.505966195E+00 35 0.621078068E-02 36 -0.319782178E-02 37 0.533677257E-01 38 -0.319782178E-02 39 0.621078068E-02 40 0.505966195E+00 41 0.649188480E-02 42 0.733433158E-02 43 0.748136750E-02 44 0.720855528E-02 45 0.603755911E-02 46 0.533555031E-02 47 0.526503275E-02 48 0.621966231E-02 49 0.117437843E-01 50 0.145605284E-01 51 0.118411591E-01 52 0.743159962E-02 53 0.640347881E-02 54 0.521166594E-02 55 0.693762842E-02 56 0.743192836E-02 57 0.108655325E-01 58 0.107267774E-01 59 0.147901960E-01 60 0.719994436E-02 61 0.696189689E-02 62 0.170288053E-01 63 0.752224883E-02 64 0.145641480E-01 total 0.198169550E-01 (isppol= 1) Compute the ionic contributions itom itypat polion 1 1 -0.500000000E+00 2 1 0.500000000E+00 3 2 0.697011750E-01 4 2 -0.697011750E-01 5 2 0.697011750E-01 6 2 -0.697011750E-01 total -1.554312234E-14 Summary of the results Electronic Berry phase 1.981695499E-02 Ionic phase -1.554312234E-14 Total phase 1.981695499E-02 Remapping in [-1,1] 1.981695499E-02 Polarization 5.443881106E-04 (a.u. of charge)/bohr^2 Polarization 3.114703590E-02 C/m^2 scfcv: Constant unreduced E-field: (a. u.) E: 0.000000000E+00 0.000000000E+00 5.000000000E-04 P: 6.638147482E-05 3.115368839E-05 5.443881106E-04 ebar: 0.000000000E+00 0.000000000E+00 1.272325067E-02 pbar: 5.408235454E-03 -5.060108900E-04 1.740790768E-01 e: 0.000000000E+00 0.000000000E+00 1.448399718E-03 p: 1.205412332E-02 5.139683552E-03 1.981695499E-02 (S.I.), that is V/m for E, and C/m^2 for P - E: 0.000000000E+00 0.000000000E+00 2.571103160E+08 P: 3.798000248E-03 1.782450850E-03 3.114703590E-02 rhotov : is_hybrid_ncpp= F rhotov : n3xccc= 0 ETOT 3 -565.18277722854 -3.594E+00 2.607E-01 4.418E+02 scprqt: = -3.7976444E-01 hartree Anderson (order 2) update: residual square of the potential : 43.972639792481637 mixing of old trial potentials : 0.12569738167604572 -1.1482703856396100E-002 scfcv_core: previous iteration took 41 [s] ITER STEP NUMBER 4 vtorho : nnsclo_now=1, note that nnsclo,dbl_nnsclo,istep=0 0 4 Total charge density [el/Bohr^3] Maximum= 1.9100E+00 at reduced coord. 0.2963 0.6667 0.9000 Minimum= 8.6155E-04 at reduced coord. 0.3333 0.6667 0.6300 Integrated= 9.2000E+01 Computing the polarization (Berry phase) for reciprocal vector: 0.12500 0.00000 0.00000 (in reduced coordinates) 0.01928 0.01113 0.00000 (in cartesian coordinates - atomic units) Number of strings: 64 Number of k points in string: 8 Compute the electronic contribution to polarization istr polberry(istr) 1 -0.144241837E-01 2 -0.614211250E-03 3 -0.335785749E-03 4 0.742987558E-03 5 0.171427047E-01 6 0.742987558E-03 7 -0.335785749E-03 8 -0.614211250E-03 9 0.246989588E-02 10 0.679862385E-02 11 0.179356022E-02 12 -0.857862429E-03 13 0.200415637E-01 14 -0.785320165E-02 15 -0.104925287E-02 16 -0.779129672E-02 17 -0.534540290E-04 18 -0.600936576E-03 19 0.244441981E-02 20 0.252580379E-02 21 0.128395196E+00 22 -0.137785665E-02 23 -0.410509692E-02 24 0.268069383E-02 25 0.982735207E-03 26 -0.221065772E-02 27 -0.630579453E-04 28 0.211243641E-02 29 -0.615456608E-02 30 0.438131505E-03 31 -0.224358141E-02 32 0.470803335E-02 33 0.305620033E-03 34 0.346513360E-02 35 0.119816694E-02 36 -0.967979141E-02 37 0.398276441E-02 38 -0.967979141E-02 39 0.119816694E-02 40 0.346513360E-02 41 0.982735207E-03 42 0.470803335E-02 43 -0.224358141E-02 44 0.438131505E-03 45 -0.615456608E-02 46 0.211243641E-02 47 -0.630579453E-04 48 -0.221065772E-02 49 -0.534540290E-04 50 0.268069383E-02 51 -0.410509692E-02 52 -0.137785665E-02 53 0.128395196E+00 54 0.252580379E-02 55 0.244441981E-02 56 -0.600936576E-03 57 0.246989588E-02 58 -0.779129672E-02 59 -0.104925287E-02 60 -0.785320165E-02 61 0.200415637E-01 62 -0.857862429E-03 63 0.179356022E-02 64 0.679862385E-02 total 0.435344453E-02 (isppol= 1) Compute the ionic contributions itom itypat polion 1 1 0.666666667E+00 2 1 -0.666666667E+00 3 2 -0.666666667E+00 4 2 0.666666667E+00 5 2 0.666666667E+00 6 2 -0.666666667E+00 total -4.884981308E-14 Summary of the results Electronic Berry phase 4.353444528E-03 Ionic phase -4.884981308E-14 Total phase 4.353444528E-03 Remapping in [-1,1] 4.353444528E-03 Polarization 2.638797756E-05 (a.u. of charge)/bohr^2 Polarization 1.509781842E-03 C/m^2 Computing the polarization (Berry phase) for reciprocal vector: 0.00000 0.12500 0.00000 (in reduced coordinates) 0.00000 0.02226 0.00000 (in cartesian coordinates - atomic units) Number of strings: 64 Number of k points in string: 8 Compute the electronic contribution to polarization istr polberry(istr) 1 0.794094181E-03 2 0.180135633E-01 3 -0.333248914E-02 4 -0.344706308E-02 5 -0.246097937E-01 6 -0.344706308E-02 7 -0.333248914E-02 8 0.180135633E-01 9 0.237502564E-02 10 0.718035516E-02 11 -0.136475436E-03 12 -0.115819104E-01 13 0.122910271E-01 14 0.125095835E-01 15 -0.726060250E-02 16 -0.135943342E-01 17 -0.234554825E-02 18 -0.138536131E-03 19 -0.996467901E-03 20 0.213530650E-02 21 0.138044331E+00 22 -0.421887412E-02 23 0.434023956E-02 24 0.166331572E-02 25 -0.274100504E-02 26 -0.240710814E-03 27 -0.133203708E-02 28 0.201772502E-02 29 0.455279659E-02 30 -0.541839370E-02 31 0.872240140E-03 32 -0.977826083E-03 33 0.351750727E-02 34 -0.204778436E-02 35 -0.758629814E-02 36 -0.285318601E-02 37 0.290934017E-02 38 -0.285318601E-02 39 -0.758629814E-02 40 -0.204778436E-02 41 -0.274100504E-02 42 -0.977826083E-03 43 0.872240140E-03 44 -0.541839370E-02 45 0.455279659E-02 46 0.201772502E-02 47 -0.133203708E-02 48 -0.240710814E-03 49 -0.234554825E-02 50 0.166331572E-02 51 0.434023956E-02 52 -0.421887412E-02 53 0.138044331E+00 54 0.213530650E-02 55 -0.996467901E-03 56 -0.138536131E-03 57 0.237502564E-02 58 -0.135943342E-01 59 -0.726060250E-02 60 0.125095835E-01 61 0.122910271E-01 62 -0.115819104E-01 63 -0.136475436E-03 64 0.718035516E-02 total 0.397036065E-02 (isppol= 1) Compute the ionic contributions itom itypat polion 1 1 -0.666666667E+00 2 1 0.666666667E+00 3 2 0.666666667E+00 4 2 -0.666666667E+00 5 2 -0.666666667E+00 6 2 0.666666667E+00 total -4.884981308E-14 Summary of the results Electronic Berry phase 3.970360648E-03 Ionic phase -4.884981308E-14 Total phase 3.970360648E-03 Remapping in [-1,1] 3.970360648E-03 Polarization 2.406595214E-05 (a.u. of charge)/bohr^2 Polarization 1.376927712E-03 C/m^2 Computing the polarization (Berry phase) for reciprocal vector: 0.00000 0.00000 0.12500 (in reduced coordinates) 0.00000 0.00000 0.00491 (in cartesian coordinates - atomic units) Number of strings: 64 Number of k points in string: 8 Compute the electronic contribution to polarization istr polberry(istr) 1 0.557922625E-02 2 0.874023494E-02 3 0.784397553E-02 4 0.522306973E-02 5 0.128623384E-01 6 0.522306973E-02 7 0.784397553E-02 8 0.874023494E-02 9 0.849479491E-02 10 0.988850734E-02 11 0.659060218E-02 12 0.921322300E-02 13 0.575100819E-02 14 0.657953214E-02 15 0.100140824E-01 16 0.841884687E-02 17 0.784104487E-02 18 0.653049180E-02 19 0.566756554E-02 20 0.492764987E-02 21 0.542329877E-02 22 0.663646796E-02 23 0.783446897E-02 24 0.992951851E-02 25 0.503501716E-02 26 0.543514275E-02 27 0.503359181E-02 28 0.517840654E-02 29 0.525529527E-02 30 0.538357071E-02 31 0.660472588E-02 32 0.660263005E-02 33 0.763904854E-02 34 0.731925366E-01 35 0.537038540E-02 36 0.219711141E-02 37 0.705391119E-01 38 0.219711141E-02 39 0.537038540E-02 40 0.731925366E-01 41 0.503501716E-02 42 0.660263005E-02 43 0.660472588E-02 44 0.538357071E-02 45 0.525529527E-02 46 0.517840654E-02 47 0.503359181E-02 48 0.543514275E-02 49 0.784104487E-02 50 0.992951851E-02 51 0.783446897E-02 52 0.663646796E-02 53 0.542329877E-02 54 0.492764987E-02 55 0.566756554E-02 56 0.653049180E-02 57 0.849479491E-02 58 0.841884687E-02 59 0.100140824E-01 60 0.657953214E-02 61 0.575100819E-02 62 0.921322300E-02 63 0.659060218E-02 64 0.988850734E-02 total 0.984833311E-02 (isppol= 1) Compute the ionic contributions itom itypat polion 1 1 -0.500000000E+00 2 1 0.500000000E+00 3 2 0.697011750E-01 4 2 -0.697011750E-01 5 2 0.697011750E-01 6 2 -0.697011750E-01 total -1.554312234E-14 Summary of the results Electronic Berry phase 9.848333115E-03 Ionic phase -1.554312234E-14 Total phase 9.848333115E-03 Remapping in [-1,1] 9.848333115E-03 Polarization 2.705418395E-04 (a.u. of charge)/bohr^2 Polarization 1.547898682E-02 C/m^2 scfcv: Constant unreduced E-field: (a. u.) E: 0.000000000E+00 0.000000000E+00 5.000000000E-04 P: 1.657572794E-05 2.406595214E-05 2.705418395E-04 ebar: 0.000000000E+00 0.000000000E+00 1.272325067E-02 pbar: 1.350458690E-03 1.022788985E-03 8.651120909E-02 e: 0.000000000E+00 0.000000000E+00 1.448399718E-03 p: 4.353444528E-03 3.970360648E-03 9.848333115E-03 (S.I.), that is V/m for E, and C/m^2 for P - E: 0.000000000E+00 0.000000000E+00 2.571103160E+08 P: 9.483763207E-04 1.376927712E-03 1.547898682E-02 rhotov : is_hybrid_ncpp= F rhotov : n3xccc= 0 ETOT 4 -565.27789571121 -9.512E-02 2.173E-01 3.573E+01 scprqt: = -3.7832614E-01 hartree Anderson (order 2) update: residual square of the potential : 3.9955006615456328 mixing of old trial potentials : -0.13272531464368578 2.8775404780209658E-002 scfcv_core: previous iteration took 41 [s] ITER STEP NUMBER 5 vtorho : nnsclo_now=1, note that nnsclo,dbl_nnsclo,istep=0 0 5 Total charge density [el/Bohr^3] Maximum= 1.9100E+00 at reduced coord. 0.3704 0.6667 0.9000 Minimum= 8.6608E-04 at reduced coord. 0.3333 0.6667 0.6300 Integrated= 9.2000E+01 Computing the polarization (Berry phase) for reciprocal vector: 0.12500 0.00000 0.00000 (in reduced coordinates) 0.01928 0.01113 0.00000 (in cartesian coordinates - atomic units) Number of strings: 64 Number of k points in string: 8 Compute the electronic contribution to polarization istr polberry(istr) 1 0.138455971E-02 2 0.425148126E-03 3 0.995941766E-04 4 -0.169511391E-02 5 -0.618642023E-03 6 -0.169511391E-02 7 0.995941766E-04 8 0.425148126E-03 9 0.165773405E-02 10 0.268156454E-02 11 0.128558190E-03 12 -0.187876835E-02 13 0.956327976E-02 14 -0.369387768E-02 15 0.100005722E-03 16 -0.297011998E-02 17 -0.144575034E-02 18 -0.727920002E-03 19 0.103410244E-02 20 0.838326328E-04 21 0.572754375E-01 22 -0.415347461E-05 23 -0.134365395E-02 24 0.825749042E-03 25 0.131796095E-02 26 -0.588730896E-03 27 -0.398573712E-04 28 -0.962198923E-03 29 -0.762841772E-02 30 -0.130454325E-03 31 -0.207797976E-03 32 0.105505276E-02 33 0.187515872E-02 34 0.148169820E-02 35 0.121748293E-03 36 -0.501329642E-02 37 0.464816583E-04 38 -0.501329642E-02 39 0.121748293E-03 40 0.148169820E-02 41 0.131796095E-02 42 0.105505276E-02 43 -0.207797976E-03 44 -0.130454325E-03 45 -0.762841772E-02 46 -0.962198923E-03 47 -0.398573712E-04 48 -0.588730896E-03 49 -0.144575034E-02 50 0.825749042E-03 51 -0.134365395E-02 52 -0.415347461E-05 53 0.572754375E-01 54 0.838326328E-04 55 0.103410244E-02 56 -0.727920002E-03 57 0.165773405E-02 58 -0.297011998E-02 59 0.100005722E-03 60 -0.369387768E-02 61 0.956327976E-02 62 -0.187876835E-02 63 0.128558190E-03 64 0.268156454E-02 total 0.158953544E-02 (isppol= 1) Compute the ionic contributions itom itypat polion 1 1 0.666666667E+00 2 1 -0.666666667E+00 3 2 -0.666666667E+00 4 2 0.666666667E+00 5 2 0.666666667E+00 6 2 -0.666666667E+00 total -4.884981308E-14 Summary of the results Electronic Berry phase 1.589535440E-03 Ionic phase -4.884981308E-14 Total phase 1.589535440E-03 Remapping in [-1,1] 1.589535440E-03 Polarization 9.634813366E-06 (a.u. of charge)/bohr^2 Polarization 5.512535486E-04 C/m^2 Computing the polarization (Berry phase) for reciprocal vector: 0.00000 0.12500 0.00000 (in reduced coordinates) 0.00000 0.02226 0.00000 (in cartesian coordinates - atomic units) Number of strings: 64 Number of k points in string: 8 Compute the electronic contribution to polarization istr polberry(istr) 1 -0.111970697E-02 2 0.100143800E-01 3 -0.410154513E-03 4 0.181621393E-02 5 -0.135766281E-01 6 0.181621393E-02 7 -0.410154513E-03 8 0.100143800E-01 9 0.323549224E-03 10 0.634606838E-02 11 -0.103121922E-03 12 -0.675329169E-02 13 0.581753642E-02 14 0.743645736E-02 15 -0.576017043E-02 16 -0.946020327E-02 17 -0.174297212E-02 18 -0.312085133E-04 19 0.114728806E-02 20 0.316975815E-03 21 0.603193587E-01 22 -0.193231104E-02 23 -0.594303110E-03 24 -0.193823279E-04 25 -0.166891430E-02 26 -0.426597598E-03 27 0.256698117E-03 28 0.118642315E-02 29 -0.245889201E-02 30 -0.174697713E-02 31 -0.420274442E-03 32 -0.502034699E-03 33 -0.952965282E-03 34 -0.147687779E-02 35 -0.513589726E-02 36 -0.411632223E-03 37 0.239969191E-02 38 -0.411632223E-03 39 -0.513589726E-02 40 -0.147687779E-02 41 -0.166891430E-02 42 -0.502034699E-03 43 -0.420274442E-03 44 -0.174697713E-02 45 -0.245889201E-02 46 0.118642315E-02 47 0.256698117E-03 48 -0.426597598E-03 49 -0.174297212E-02 50 -0.193823279E-04 51 -0.594303110E-03 52 -0.193231104E-02 53 0.603193587E-01 54 0.316975815E-03 55 0.114728806E-02 56 -0.312085133E-04 57 0.323549224E-03 58 -0.946020327E-02 59 -0.576017043E-02 60 0.743645736E-02 61 0.581753642E-02 62 -0.675329169E-02 63 -0.103121922E-03 64 0.634606838E-02 total 0.147815402E-02 (isppol= 1) Compute the ionic contributions itom itypat polion 1 1 -0.666666667E+00 2 1 0.666666667E+00 3 2 0.666666667E+00 4 2 -0.666666667E+00 5 2 -0.666666667E+00 6 2 0.666666667E+00 total -4.884981308E-14 Summary of the results Electronic Berry phase 1.478154017E-03 Ionic phase -4.884981308E-14 Total phase 1.478154017E-03 Remapping in [-1,1] 1.478154017E-03 Polarization 8.959685780E-06 (a.u. of charge)/bohr^2 Polarization 5.126262848E-04 C/m^2 Computing the polarization (Berry phase) for reciprocal vector: 0.00000 0.00000 0.12500 (in reduced coordinates) 0.00000 0.00000 0.00491 (in cartesian coordinates - atomic units) Number of strings: 64 Number of k points in string: 8 Compute the electronic contribution to polarization istr polberry(istr) 1 0.618836653E-02 2 0.884561880E-02 3 0.820829506E-02 4 0.590889515E-02 5 0.825143294E-02 6 0.590889515E-02 7 0.820829506E-02 8 0.884561880E-02 9 0.890746999E-02 10 0.959621287E-02 11 0.648573662E-02 12 0.632441663E-02 13 0.549430257E-02 14 0.649082382E-02 15 0.962459521E-02 16 0.890358215E-02 17 0.825581098E-02 18 0.652758975E-02 19 0.545377957E-02 20 0.497162556E-02 21 0.543143007E-02 22 0.653874194E-02 23 0.828241666E-02 24 0.960386725E-02 25 0.598036349E-02 26 0.541466282E-02 27 0.502453370E-02 28 0.512401993E-02 29 0.537641873E-02 30 0.601941650E-02 31 0.649654807E-02 32 0.650675723E-02 33 0.597255962E-02 34 0.279771024E-01 35 0.546693090E-02 36 0.559918244E-02 37 0.301159674E-01 38 0.559918244E-02 39 0.546693090E-02 40 0.279771024E-01 41 0.598036349E-02 42 0.650675723E-02 43 0.649654807E-02 44 0.601941650E-02 45 0.537641873E-02 46 0.512401993E-02 47 0.502453370E-02 48 0.541466282E-02 49 0.825581098E-02 50 0.960386725E-02 51 0.828241666E-02 52 0.653874194E-02 53 0.543143007E-02 54 0.497162556E-02 55 0.545377957E-02 56 0.652758975E-02 57 0.890746999E-02 58 0.890358215E-02 59 0.962459521E-02 60 0.649082382E-02 61 0.549430257E-02 62 0.632441663E-02 63 0.648573662E-02 64 0.959621287E-02 total 0.781579094E-02 (isppol= 1) Compute the ionic contributions itom itypat polion 1 1 -0.500000000E+00 2 1 0.500000000E+00 3 2 0.697011750E-01 4 2 -0.697011750E-01 5 2 0.697011750E-01 6 2 -0.697011750E-01 total -1.554312234E-14 Summary of the results Electronic Berry phase 7.815790940E-03 Ionic phase -1.554312234E-14 Total phase 7.815790940E-03 Remapping in [-1,1] 7.815790940E-03 Polarization 2.147062283E-04 (a.u. of charge)/bohr^2 Polarization 1.228436564E-02 C/m^2 scfcv: Constant unreduced E-field: (a. u.) E: 0.000000000E+00 0.000000000E+00 5.000000000E-04 P: 5.952447184E-06 8.959685780E-06 2.147062283E-04 ebar: 0.000000000E+00 0.000000000E+00 1.272325067E-02 pbar: 4.849581301E-04 3.896883472E-04 6.865664639E-02 e: 0.000000000E+00 0.000000000E+00 1.448399718E-03 p: 1.589535440E-03 1.478154017E-03 7.815790940E-03 (S.I.), that is V/m for E, and C/m^2 for P - E: 0.000000000E+00 0.000000000E+00 2.571103160E+08 P: 3.405678459E-04 5.126262848E-04 1.228436564E-02 rhotov : is_hybrid_ncpp= F rhotov : n3xccc= 0 ETOT 5 -565.28733636348 -9.441E-03 1.167E-02 2.766E+00 scprqt: = -3.7788435E-01 hartree Anderson (order 2) update: residual square of the potential : 0.25512531322296828 mixing of old trial potentials : 0.20503438995868209 -0.12411528220274906 scfcv_core: previous iteration took 41 [s] ITER STEP NUMBER 6 vtorho : nnsclo_now=1, note that nnsclo,dbl_nnsclo,istep=0 0 6 Total charge density [el/Bohr^3] Maximum= 1.9090E+00 at reduced coord. 0.7037 0.3333 0.4000 Minimum= 8.6553E-04 at reduced coord. 0.6667 0.3333 0.1300 Integrated= 9.2000E+01 Computing the polarization (Berry phase) for reciprocal vector: 0.12500 0.00000 0.00000 (in reduced coordinates) 0.01928 0.01113 0.00000 (in cartesian coordinates - atomic units) Number of strings: 64 Number of k points in string: 8 Compute the electronic contribution to polarization istr polberry(istr) 1 -0.843391615E-03 2 -0.531747541E-03 3 -0.180850105E-03 4 -0.278701759E-03 5 -0.631536911E-03 6 -0.278701759E-03 7 -0.180850105E-03 8 -0.531747541E-03 9 0.126382264E-02 10 0.164117506E-02 11 -0.124095151E-03 12 -0.894330197E-03 13 0.701401305E-02 14 -0.269726428E-02 15 -0.223489309E-03 16 -0.285489822E-02 17 -0.139866848E-02 18 -0.422436303E-03 19 0.241228540E-03 20 0.300738366E-03 21 0.405530634E-01 22 0.590301374E-04 23 -0.880071230E-03 24 0.266523057E-03 25 -0.232205223E-03 26 -0.627514873E-03 27 -0.263374820E-03 28 -0.573437994E-05 29 -0.588331687E-02 30 0.171499985E-03 31 -0.289718959E-03 32 0.781746058E-03 33 0.188823811E-03 34 0.264058591E-03 35 -0.567104956E-03 36 -0.304917811E-02 37 -0.126857405E-02 38 -0.304917811E-02 39 -0.567104956E-03 40 0.264058591E-03 41 -0.232205223E-03 42 0.781746058E-03 43 -0.289718959E-03 44 0.171499985E-03 45 -0.588331687E-02 46 -0.573437994E-05 47 -0.263374820E-03 48 -0.627514873E-03 49 -0.139866848E-02 50 0.266523057E-03 51 -0.880071230E-03 52 0.590301374E-04 53 0.405530634E-01 54 0.300738366E-03 55 0.241228540E-03 56 -0.422436303E-03 57 0.126382264E-02 58 -0.285489822E-02 59 -0.223489309E-03 60 -0.269726428E-02 61 0.701401305E-02 62 -0.894330197E-03 63 -0.124095151E-03 64 0.164117506E-02 total 0.933589336E-03 (isppol= 1) Compute the ionic contributions itom itypat polion 1 1 0.666666667E+00 2 1 -0.666666667E+00 3 2 -0.666666667E+00 4 2 0.666666667E+00 5 2 0.666666667E+00 6 2 -0.666666667E+00 total -4.884981308E-14 Summary of the results Electronic Berry phase 9.335893359E-04 Ionic phase -4.884981308E-14 Total phase 9.335893358E-04 Remapping in [-1,1] 9.335893358E-04 Polarization 5.658860308E-06 (a.u. of charge)/bohr^2 Polarization 3.237703428E-04 C/m^2 Computing the polarization (Berry phase) for reciprocal vector: 0.00000 0.12500 0.00000 (in reduced coordinates) 0.00000 0.02226 0.00000 (in cartesian coordinates - atomic units) Number of strings: 64 Number of k points in string: 8 Compute the electronic contribution to polarization istr polberry(istr) 1 0.640963350E-03 2 0.508316457E-02 3 -0.230093934E-03 4 0.242724240E-03 5 -0.981710076E-02 6 0.242724240E-03 7 -0.230093934E-03 8 0.508316457E-02 9 0.979894924E-03 10 0.601097245E-02 11 0.985039363E-04 12 -0.622604314E-02 13 0.491464271E-02 14 0.573543727E-02 15 -0.445854299E-02 16 -0.702639061E-02 17 -0.677593827E-03 18 0.103027282E-03 19 0.662551219E-03 20 0.376049867E-03 21 0.402991641E-01 22 -0.141662425E-02 23 0.612444477E-04 24 0.246091653E-03 25 -0.609132822E-03 26 -0.235123139E-04 27 0.105928116E-03 28 0.513437020E-03 29 -0.351683657E-02 30 -0.186065179E-02 31 -0.120115477E-04 32 0.121960064E-03 33 0.160233007E-04 34 -0.250801396E-03 35 -0.384310389E-02 36 -0.134036691E-02 37 -0.133211759E-02 38 -0.134036691E-02 39 -0.384310389E-02 40 -0.250801396E-03 41 -0.609132822E-03 42 0.121960064E-03 43 -0.120115477E-04 44 -0.186065179E-02 45 -0.351683657E-02 46 0.513437020E-03 47 0.105928116E-03 48 -0.235123139E-04 49 -0.677593827E-03 50 0.246091653E-03 51 0.612444477E-04 52 -0.141662425E-02 53 0.402991641E-01 54 0.376049867E-03 55 0.662551219E-03 56 0.103027282E-03 57 0.979894924E-03 58 -0.702639061E-02 59 -0.445854299E-02 60 0.573543727E-02 61 0.491464271E-02 62 -0.622604314E-02 63 0.985039363E-04 64 0.601097245E-02 total 0.900530376E-03 (isppol= 1) Compute the ionic contributions itom itypat polion 1 1 -0.666666667E+00 2 1 0.666666667E+00 3 2 0.666666667E+00 4 2 -0.666666667E+00 5 2 -0.666666667E+00 6 2 0.666666667E+00 total -4.884981308E-14 Summary of the results Electronic Berry phase 9.005303762E-04 Ionic phase -4.884981308E-14 Total phase 9.005303762E-04 Remapping in [-1,1] 9.005303762E-04 Polarization 5.458476663E-06 (a.u. of charge)/bohr^2 Polarization 3.123054403E-04 C/m^2 Computing the polarization (Berry phase) for reciprocal vector: 0.00000 0.00000 0.12500 (in reduced coordinates) 0.00000 0.00000 0.00491 (in cartesian coordinates - atomic units) Number of strings: 64 Number of k points in string: 8 Compute the electronic contribution to polarization istr polberry(istr) 1 0.586425427E-02 2 0.852320634E-02 3 0.780385942E-02 4 0.560447554E-02 5 0.595138209E-02 6 0.560447554E-02 7 0.780385942E-02 8 0.852320634E-02 9 0.848155504E-02 10 0.903157623E-02 11 0.624186525E-02 12 0.557969087E-02 13 0.512416229E-02 14 0.625360132E-02 15 0.905272249E-02 16 0.845740518E-02 17 0.782087699E-02 18 0.626300370E-02 19 0.515412699E-02 20 0.482108803E-02 21 0.514505032E-02 22 0.626364085E-02 23 0.784470528E-02 24 0.905453678E-02 25 0.562149433E-02 26 0.510156382E-02 27 0.486533306E-02 28 0.492159053E-02 29 0.508847440E-02 30 0.563701228E-02 31 0.623900867E-02 32 0.624543346E-02 33 0.491481805E-02 34 0.126693756E-01 35 0.516162931E-02 36 0.534249500E-02 37 0.168006743E-01 38 0.534249500E-02 39 0.516162931E-02 40 0.126693756E-01 41 0.562149433E-02 42 0.624543346E-02 43 0.623900867E-02 44 0.563701228E-02 45 0.508847440E-02 46 0.492159053E-02 47 0.486533306E-02 48 0.510156382E-02 49 0.782087699E-02 50 0.905453678E-02 51 0.784470528E-02 52 0.626364085E-02 53 0.514505032E-02 54 0.482108803E-02 55 0.515412699E-02 56 0.626300370E-02 57 0.848155504E-02 58 0.845740518E-02 59 0.905272249E-02 60 0.625360132E-02 61 0.512416229E-02 62 0.557969087E-02 63 0.624186525E-02 64 0.903157623E-02 total 0.675562887E-02 (isppol= 1) Compute the ionic contributions itom itypat polion 1 1 -0.500000000E+00 2 1 0.500000000E+00 3 2 0.697011750E-01 4 2 -0.697011750E-01 5 2 0.697011750E-01 6 2 -0.697011750E-01 total -1.554312234E-14 Summary of the results Electronic Berry phase 6.755628865E-03 Ionic phase -1.554312234E-14 Total phase 6.755628865E-03 Remapping in [-1,1] 6.755628865E-03 Polarization 1.855827011E-04 (a.u. of charge)/bohr^2 Polarization 1.061806998E-02 C/m^2 scfcv: Constant unreduced E-field: (a. u.) E: 0.000000000E+00 0.000000000E+00 5.000000000E-04 P: 3.382836074E-06 5.458476663E-06 1.855827011E-04 ebar: 0.000000000E+00 0.000000000E+00 1.272325067E-02 pbar: 2.756066213E-04 2.473297344E-04 5.934381123E-02 e: 0.000000000E+00 0.000000000E+00 1.448399718E-03 p: 9.335893358E-04 9.005303762E-04 6.755628865E-03 (S.I.), that is V/m for E, and C/m^2 for P - E: 0.000000000E+00 0.000000000E+00 2.571103160E+08 P: 1.935481591E-04 3.123054403E-04 1.061806998E-02 rhotov : is_hybrid_ncpp= F rhotov : n3xccc= 0 ETOT 6 -565.28829190767 -9.555E-04 7.614E-03 1.491E-01 scprqt: = -3.7764926E-01 hartree Anderson (order 2) update: residual square of the potential : 2.3664462868912613E-002 mixing of old trial potentials : 0.16577719890881720 7.1303171111923077E-003 scfcv_core: previous iteration took 41 [s] ITER STEP NUMBER 7 vtorho : nnsclo_now=1, note that nnsclo,dbl_nnsclo,istep=0 0 7 Total charge density [el/Bohr^3] Maximum= 1.9092E+00 at reduced coord. 0.3704 0.7037 0.9000 Minimum= 8.6574E-04 at reduced coord. 0.3333 0.6667 0.6300 Integrated= 9.2000E+01 Computing the polarization (Berry phase) for reciprocal vector: 0.12500 0.00000 0.00000 (in reduced coordinates) 0.01928 0.01113 0.00000 (in cartesian coordinates - atomic units) Number of strings: 64 Number of k points in string: 8 Compute the electronic contribution to polarization istr polberry(istr) 1 0.609158682E-03 2 0.287003692E-03 3 -0.804329027E-04 4 -0.576258016E-03 5 -0.270055347E-02 6 -0.576258016E-03 7 -0.804329027E-04 8 0.287003692E-03 9 0.886017125E-03 10 0.117947049E-02 11 -0.230787397E-03 12 -0.127964249E-02 13 0.382289946E-02 14 -0.134469993E-02 15 -0.285184392E-03 16 -0.655669576E-03 17 -0.698422470E-03 18 0.283226675E-03 19 -0.202527850E-03 20 -0.383629112E-03 21 0.198640458E-01 22 -0.228951719E-03 23 -0.630167469E-03 24 0.598728521E-03 25 0.191090393E-03 26 0.288386779E-03 27 -0.657659295E-03 28 -0.540465780E-03 29 -0.402792963E-02 30 -0.179034655E-03 31 -0.592504348E-03 32 0.868944724E-03 33 0.122135670E-02 34 0.505274126E-03 35 -0.100308610E-02 36 -0.170524229E-02 37 -0.961700763E-03 38 -0.170524229E-02 39 -0.100308610E-02 40 0.505274126E-03 41 0.191090393E-03 42 0.868944724E-03 43 -0.592504348E-03 44 -0.179034655E-03 45 -0.402792963E-02 46 -0.540465780E-03 47 -0.657659295E-03 48 0.288386779E-03 49 -0.698422470E-03 50 0.598728521E-03 51 -0.630167469E-03 52 -0.228951719E-03 53 0.198640458E-01 54 -0.383629112E-03 55 -0.202527850E-03 56 0.283226675E-03 57 0.886017125E-03 58 -0.655669576E-03 59 -0.285184392E-03 60 -0.134469993E-02 61 0.382289946E-02 62 -0.127964249E-02 63 -0.230787397E-03 64 0.117947049E-02 total 0.392403842E-03 (isppol= 1) Compute the ionic contributions itom itypat polion 1 1 0.666666667E+00 2 1 -0.666666667E+00 3 2 -0.666666667E+00 4 2 0.666666667E+00 5 2 0.666666667E+00 6 2 -0.666666667E+00 total -4.884981308E-14 Summary of the results Electronic Berry phase 3.924038419E-04 Ionic phase -4.884981308E-14 Total phase 3.924038419E-04 Remapping in [-1,1] 3.924038419E-04 Polarization 2.378517449E-06 (a.u. of charge)/bohr^2 Polarization 1.360863085E-04 C/m^2 Computing the polarization (Berry phase) for reciprocal vector: 0.00000 0.12500 0.00000 (in reduced coordinates) 0.00000 0.02226 0.00000 (in cartesian coordinates - atomic units) Number of strings: 64 Number of k points in string: 8 Compute the electronic contribution to polarization istr polberry(istr) 1 0.610791351E-04 2 0.272117869E-02 3 -0.206467474E-03 4 0.408985809E-03 5 -0.651452216E-02 6 0.408985809E-03 7 -0.206467474E-03 8 0.272117869E-02 9 0.350100597E-03 10 0.310658188E-02 11 0.247015644E-03 12 -0.389367410E-02 13 0.210659566E-02 14 0.440463033E-02 15 -0.277452017E-02 16 -0.459272657E-02 17 -0.627402193E-03 18 -0.563749296E-03 19 0.587699907E-03 20 0.233234853E-03 21 0.204344642E-01 22 -0.200298058E-03 23 0.306834039E-03 24 -0.535397167E-03 25 -0.802730892E-03 26 -0.717468265E-03 27 0.249838714E-03 28 0.741384268E-03 29 -0.287182951E-02 30 -0.628152805E-03 31 0.320876558E-03 32 -0.484433904E-03 33 -0.603110702E-03 34 -0.503205410E-03 35 -0.211178515E-02 36 0.863311151E-05 37 -0.996947107E-03 38 0.863311152E-05 39 -0.211178515E-02 40 -0.503205410E-03 41 -0.802730892E-03 42 -0.484433904E-03 43 0.320876558E-03 44 -0.628152805E-03 45 -0.287182951E-02 46 0.741384268E-03 47 0.249838714E-03 48 -0.717468265E-03 49 -0.627402193E-03 50 -0.535397167E-03 51 0.306834039E-03 52 -0.200298058E-03 53 0.204344642E-01 54 0.233234853E-03 55 0.587699907E-03 56 -0.563749296E-03 57 0.350100597E-03 58 -0.459272657E-02 59 -0.277452017E-02 60 0.440463033E-02 61 0.210659566E-02 62 -0.389367410E-02 63 0.247015644E-03 64 0.310658188E-02 total 0.333983215E-03 (isppol= 1) Compute the ionic contributions itom itypat polion 1 1 -0.666666667E+00 2 1 0.666666667E+00 3 2 0.666666667E+00 4 2 -0.666666667E+00 5 2 -0.666666667E+00 6 2 0.666666667E+00 total -4.884981308E-14 Summary of the results Electronic Berry phase 3.339832155E-04 Ionic phase -4.884981308E-14 Total phase 3.339832154E-04 Remapping in [-1,1] 3.339832154E-04 Polarization 2.024406545E-06 (a.u. of charge)/bohr^2 Polarization 1.158259376E-04 C/m^2 Computing the polarization (Berry phase) for reciprocal vector: 0.00000 0.00000 0.12500 (in reduced coordinates) 0.00000 0.00000 0.00491 (in cartesian coordinates - atomic units) Number of strings: 64 Number of k points in string: 8 Compute the electronic contribution to polarization istr polberry(istr) 1 0.586951070E-02 2 0.853759602E-02 3 0.781055618E-02 4 0.564875323E-02 5 0.545208735E-02 6 0.564875323E-02 7 0.781055618E-02 8 0.853759602E-02 9 0.853158510E-02 10 0.893546137E-02 11 0.631240437E-02 12 0.521252355E-02 13 0.513692657E-02 14 0.631022406E-02 15 0.894673040E-02 16 0.852700925E-02 17 0.782221239E-02 18 0.631077341E-02 19 0.519451540E-02 20 0.484228853E-02 21 0.520353208E-02 22 0.631759188E-02 23 0.783054952E-02 24 0.894611349E-02 25 0.565665041E-02 26 0.513424968E-02 27 0.486899208E-02 28 0.490434827E-02 29 0.513297486E-02 30 0.566157844E-02 31 0.630899341E-02 32 0.630886783E-02 33 0.488518565E-02 34 0.812682705E-02 35 0.521288973E-02 36 0.517804444E-02 37 0.882532058E-02 38 0.517804444E-02 39 0.521288973E-02 40 0.812682705E-02 41 0.565665041E-02 42 0.630886783E-02 43 0.630899341E-02 44 0.566157844E-02 45 0.513297486E-02 46 0.490434827E-02 47 0.486899208E-02 48 0.513424968E-02 49 0.782221239E-02 50 0.894611349E-02 51 0.783054952E-02 52 0.631759188E-02 53 0.520353208E-02 54 0.484228853E-02 55 0.519451540E-02 56 0.631077341E-02 57 0.853158510E-02 58 0.852700925E-02 59 0.894673040E-02 60 0.631022406E-02 61 0.513692657E-02 62 0.521252355E-02 63 0.631240437E-02 64 0.893546137E-02 total 0.648086922E-02 (isppol= 1) Compute the ionic contributions itom itypat polion 1 1 -0.500000000E+00 2 1 0.500000000E+00 3 2 0.697011750E-01 4 2 -0.697011750E-01 5 2 0.697011750E-01 6 2 -0.697011750E-01 total -1.554312234E-14 Summary of the results Electronic Berry phase 6.480869223E-03 Ionic phase -1.554312234E-14 Total phase 6.480869223E-03 Remapping in [-1,1] 6.480869223E-03 Polarization 1.780348269E-04 (a.u. of charge)/bohr^2 Polarization 1.018622016E-02 C/m^2 scfcv: Constant unreduced E-field: (a. u.) E: 0.000000000E+00 0.000000000E+00 5.000000000E-04 P: 1.577683716E-06 2.024406545E-06 1.780348269E-04 ebar: 0.000000000E+00 0.000000000E+00 1.272325067E-02 pbar: 1.285371413E-04 7.856722497E-05 5.693022625E-02 e: 0.000000000E+00 0.000000000E+00 1.448399718E-03 p: 3.924038419E-04 3.339832154E-04 6.480869223E-03 (S.I.), that is V/m for E, and C/m^2 for P - E: 0.000000000E+00 0.000000000E+00 2.571103160E+08 P: 9.026679748E-05 1.158259376E-04 1.018622016E-02 rhotov : is_hybrid_ncpp= F rhotov : n3xccc= 0 ETOT 7 -565.28842220980 -1.303E-04 8.906E-04 1.277E-01 scprqt: = -3.7765685E-01 hartree Anderson (order 2) update: residual square of the potential : 1.0323151945661871E-002 mixing of old trial potentials : 0.40483369218951204 4.4081443187411425E-002 scfcv_core: previous iteration took 41 [s] ITER STEP NUMBER 8 vtorho : nnsclo_now=1, note that nnsclo,dbl_nnsclo,istep=0 0 8 Total charge density [el/Bohr^3] Maximum= 1.9092E+00 at reduced coord. 0.6296 0.3333 0.4000 Minimum= 8.6576E-04 at reduced coord. 0.6667 0.3333 0.1300 Integrated= 9.2000E+01 Computing the polarization (Berry phase) for reciprocal vector: 0.12500 0.00000 0.00000 (in reduced coordinates) 0.01928 0.01113 0.00000 (in cartesian coordinates - atomic units) Number of strings: 64 Number of k points in string: 8 Compute the electronic contribution to polarization istr polberry(istr) 1 0.181517007E-03 2 -0.205545044E-03 3 -0.716452636E-04 4 -0.903546149E-04 5 -0.195466734E-02 6 -0.903546149E-04 7 -0.716452636E-04 8 -0.205545044E-03 9 0.166594543E-03 10 0.559269645E-03 11 -0.174810814E-03 12 -0.568831071E-03 13 0.286202888E-02 14 -0.970383096E-03 15 -0.229892823E-03 16 -0.747641414E-03 17 -0.803513463E-03 18 -0.132677905E-04 19 -0.299758412E-03 20 0.162152027E-03 21 0.140227437E-01 22 0.134754749E-03 23 -0.479134002E-03 24 0.230625322E-03 25 -0.265186727E-03 26 -0.811184274E-04 27 -0.592787715E-03 28 0.459092171E-04 29 -0.256825162E-02 30 0.222959335E-03 31 -0.502064045E-03 32 0.346144539E-03 33 -0.214614944E-03 34 -0.707820717E-04 35 -0.700382313E-03 36 -0.102975484E-02 37 -0.115948997E-02 38 -0.102975484E-02 39 -0.700382313E-03 40 -0.707820717E-04 41 -0.265186727E-03 42 0.346144539E-03 43 -0.502064045E-03 44 0.222959335E-03 45 -0.256825162E-02 46 0.459092171E-04 47 -0.592787715E-03 48 -0.811184274E-04 49 -0.803513463E-03 50 0.230625322E-03 51 -0.479134002E-03 52 0.134754749E-03 53 0.140227437E-01 54 0.162152027E-03 55 -0.299758412E-03 56 -0.132677905E-04 57 0.166594543E-03 58 -0.747641414E-03 59 -0.229892823E-03 60 -0.970383096E-03 61 0.286202888E-02 62 -0.568831071E-03 63 -0.174810814E-03 64 0.559269645E-03 total 0.209826523E-03 (isppol= 1) Compute the ionic contributions itom itypat polion 1 1 0.666666667E+00 2 1 -0.666666667E+00 3 2 -0.666666667E+00 4 2 0.666666667E+00 5 2 0.666666667E+00 6 2 -0.666666667E+00 total -4.884981308E-14 Summary of the results Electronic Berry phase 2.098265226E-04 Ionic phase -4.884981308E-14 Total phase 2.098265225E-04 Remapping in [-1,1] 2.098265225E-04 Polarization 1.271842912E-06 (a.u. of charge)/bohr^2 Polarization 7.276818887E-05 C/m^2 Computing the polarization (Berry phase) for reciprocal vector: 0.00000 0.12500 0.00000 (in reduced coordinates) 0.00000 0.02226 0.00000 (in cartesian coordinates - atomic units) Number of strings: 64 Number of k points in string: 8 Compute the electronic contribution to polarization istr polberry(istr) 1 0.351184688E-03 2 0.144284217E-02 3 -0.116873169E-03 4 -0.668346042E-04 5 -0.416477704E-02 6 -0.668346042E-04 7 -0.116873169E-03 8 0.144284217E-02 9 0.454916803E-03 10 0.264806136E-02 11 0.244081229E-03 12 -0.335049939E-02 13 0.154131088E-02 14 0.302729468E-02 15 -0.212929191E-02 16 -0.316639099E-02 17 0.603642912E-04 18 -0.209292671E-03 19 0.450779199E-03 20 -0.229441104E-04 21 0.134199635E-01 22 -0.388311685E-03 23 0.378404804E-03 24 -0.172263743E-03 25 -0.204622806E-03 26 -0.272197640E-03 27 0.217898383E-03 28 0.289839028E-03 29 -0.238775012E-02 30 -0.842421018E-03 31 0.326730927E-03 32 -0.911186344E-04 33 -0.805297300E-04 34 -0.291384074E-04 35 -0.178571974E-02 36 -0.718875043E-03 37 -0.174576971E-02 38 -0.718875043E-03 39 -0.178571974E-02 40 -0.291384074E-04 41 -0.204622806E-03 42 -0.911186344E-04 43 0.326730927E-03 44 -0.842421018E-03 45 -0.238775012E-02 46 0.289839028E-03 47 0.217898383E-03 48 -0.272197640E-03 49 0.603642912E-04 50 -0.172263743E-03 51 0.378404804E-03 52 -0.388311685E-03 53 0.134199635E-01 54 -0.229441104E-04 55 0.450779199E-03 56 -0.209292671E-03 57 0.454916803E-03 58 -0.316639099E-02 59 -0.212929191E-02 60 0.302729468E-02 61 0.154131088E-02 62 -0.335049939E-02 63 0.244081229E-03 64 0.264806136E-02 total 0.178999865E-03 (isppol= 1) Compute the ionic contributions itom itypat polion 1 1 -0.666666667E+00 2 1 0.666666667E+00 3 2 0.666666667E+00 4 2 -0.666666667E+00 5 2 -0.666666667E+00 6 2 0.666666667E+00 total -4.884981308E-14 Summary of the results Electronic Berry phase 1.789998649E-04 Ionic phase -4.884981308E-14 Total phase 1.789998649E-04 Remapping in [-1,1] 1.789998649E-04 Polarization 1.084990147E-06 (a.u. of charge)/bohr^2 Polarization 6.207745246E-05 C/m^2 Computing the polarization (Berry phase) for reciprocal vector: 0.00000 0.00000 0.12500 (in reduced coordinates) 0.00000 0.00000 0.00491 (in cartesian coordinates - atomic units) Number of strings: 64 Number of k points in string: 8 Compute the electronic contribution to polarization istr polberry(istr) 1 0.585248244E-02 2 0.851073918E-02 3 0.775343445E-02 4 0.560513482E-02 5 0.507790048E-02 6 0.560513482E-02 7 0.775343445E-02 8 0.851073918E-02 9 0.849588355E-02 10 0.883438177E-02 11 0.626665929E-02 12 0.514502102E-02 13 0.508661846E-02 14 0.626645171E-02 15 0.883977516E-02 16 0.848827291E-02 17 0.775723707E-02 18 0.626563487E-02 19 0.516162209E-02 20 0.481196150E-02 21 0.516363132E-02 22 0.626922463E-02 23 0.776074673E-02 24 0.884699885E-02 25 0.560934627E-02 26 0.508366040E-02 27 0.482989448E-02 28 0.484698523E-02 29 0.508590858E-02 30 0.561156182E-02 31 0.626552583E-02 32 0.626481512E-02 33 0.484411327E-02 34 0.607113965E-02 35 0.516656926E-02 36 0.512528680E-02 37 0.668879255E-02 38 0.512528680E-02 39 0.516656926E-02 40 0.607113965E-02 41 0.560934627E-02 42 0.626481512E-02 43 0.626552583E-02 44 0.561156182E-02 45 0.508590858E-02 46 0.484698523E-02 47 0.482989448E-02 48 0.508366040E-02 49 0.775723707E-02 50 0.884699885E-02 51 0.776074673E-02 52 0.626922463E-02 53 0.516363132E-02 54 0.481196150E-02 55 0.516162209E-02 56 0.626563487E-02 57 0.849588355E-02 58 0.848827291E-02 59 0.883977516E-02 60 0.626645171E-02 61 0.508661846E-02 62 0.514502102E-02 63 0.626665929E-02 64 0.883438177E-02 total 0.632880522E-02 (isppol= 1) Compute the ionic contributions itom itypat polion 1 1 -0.500000000E+00 2 1 0.500000000E+00 3 2 0.697011750E-01 4 2 -0.697011750E-01 5 2 0.697011750E-01 6 2 -0.697011750E-01 total -1.554312234E-14 Summary of the results Electronic Berry phase 6.328805224E-03 Ionic phase -1.554312234E-14 Total phase 6.328805224E-03 Remapping in [-1,1] 6.328805224E-03 Polarization 1.738575034E-04 (a.u. of charge)/bohr^2 Polarization 9.947215586E-03 C/m^2 scfcv: Constant unreduced E-field: (a. u.) E: 0.000000000E+00 0.000000000E+00 5.000000000E-04 P: 8.421783423E-07 1.084990147E-06 1.738575034E-04 ebar: 0.000000000E+00 0.000000000E+00 1.272325067E-02 pbar: 6.861400386E-05 4.224651014E-05 5.559444280E-02 e: 0.000000000E+00 0.000000000E+00 1.448399718E-03 p: 2.098265225E-04 1.789998649E-04 6.328805224E-03 (S.I.), that is V/m for E, and C/m^2 for P - E: 0.000000000E+00 0.000000000E+00 2.571103160E+08 P: 4.818503298E-05 6.207745246E-05 9.947215586E-03 rhotov : is_hybrid_ncpp= F rhotov : n3xccc= 0 ETOT 8 -565.28846508931 -4.288E-05 7.615E-04 4.361E-02 scprqt: = -3.7764039E-01 hartree Anderson (order 2) update: residual square of the potential : 3.0498506357430114E-003 mixing of old trial potentials : 0.31493664145569122 8.2924114847379743E-002 scfcv_core: previous iteration took 41 [s] ITER STEP NUMBER 9 vtorho : nnsclo_now=1, note that nnsclo,dbl_nnsclo,istep=0 0 9 Total charge density [el/Bohr^3] Maximum= 1.9092E+00 at reduced coord. 0.3704 0.7037 0.9000 Minimum= 8.6588E-04 at reduced coord. 0.3333 0.6667 0.6300 Integrated= 9.2000E+01 Computing the polarization (Berry phase) for reciprocal vector: 0.12500 0.00000 0.00000 (in reduced coordinates) 0.01928 0.01113 0.00000 (in cartesian coordinates - atomic units) Number of strings: 64 Number of k points in string: 8 Compute the electronic contribution to polarization istr polberry(istr) 1 0.396010532E-03 2 0.155781346E-05 3 -0.384481693E-04 4 -0.142626498E-03 5 -0.186541748E-02 6 -0.142626498E-03 7 -0.384481693E-04 8 0.155781346E-05 9 0.222050789E-03 10 0.403927683E-03 11 -0.135878449E-03 12 -0.593491956E-03 13 0.150039928E-02 14 -0.361875801E-03 15 -0.130832708E-03 16 -0.315357995E-03 17 -0.288934634E-03 18 0.267470439E-04 19 -0.245424577E-03 20 0.156281745E-04 21 0.700973258E-02 22 0.551669115E-04 23 -0.260955736E-03 24 0.148292759E-03 25 0.334595787E-04 26 -0.854273478E-04 27 -0.422055369E-03 28 -0.245950390E-04 29 -0.167695958E-02 30 0.160905635E-03 31 -0.356535561E-03 32 0.161628468E-03 33 0.172247997E-03 34 0.288615695E-03 35 -0.389649688E-03 36 -0.885799091E-03 37 -0.996300459E-03 38 -0.885799091E-03 39 -0.389649688E-03 40 0.288615695E-03 41 0.334595787E-04 42 0.161628468E-03 43 -0.356535561E-03 44 0.160905635E-03 45 -0.167695958E-02 46 -0.245950390E-04 47 -0.422055369E-03 48 -0.854273478E-04 49 -0.288934634E-03 50 0.148292759E-03 51 -0.260955736E-03 52 0.551669115E-04 53 0.700973258E-02 54 0.156281745E-04 55 -0.245424577E-03 56 0.267470439E-04 57 0.222050789E-03 58 -0.315357995E-03 59 -0.130832708E-03 60 -0.361875801E-03 61 0.150039928E-02 62 -0.593491956E-03 63 -0.135878449E-03 64 0.403927683E-03 total 0.789542034E-04 (isppol= 1) Compute the ionic contributions itom itypat polion 1 1 0.666666667E+00 2 1 -0.666666667E+00 3 2 -0.666666667E+00 4 2 0.666666667E+00 5 2 0.666666667E+00 6 2 -0.666666667E+00 total -4.884981308E-14 Summary of the results Electronic Berry phase 7.895420342E-05 Ionic phase -4.884981308E-14 Total phase 7.895420337E-05 Remapping in [-1,1] 7.895420337E-05 Polarization 4.785731697E-07 (a.u. of charge)/bohr^2 Polarization 2.738144976E-05 C/m^2 Computing the polarization (Berry phase) for reciprocal vector: 0.00000 0.12500 0.00000 (in reduced coordinates) 0.00000 0.02226 0.00000 (in cartesian coordinates - atomic units) Number of strings: 64 Number of k points in string: 8 Compute the electronic contribution to polarization istr polberry(istr) 1 0.640162154E-05 2 0.876509997E-03 3 -0.699935840E-04 4 0.209146686E-03 5 -0.289004871E-02 6 0.209146686E-03 7 -0.699935840E-04 8 0.876509997E-03 9 0.753917906E-04 10 0.161268609E-02 11 0.205334450E-03 12 -0.221222180E-02 13 0.792410050E-03 14 0.238116542E-02 15 -0.133428498E-02 16 -0.201762028E-02 17 -0.130189885E-03 18 -0.194909874E-03 19 0.291184642E-03 20 -0.123995247E-03 21 0.705901134E-02 22 -0.114169363E-03 23 0.284136610E-03 24 -0.142535149E-03 25 -0.333918929E-03 26 -0.134351974E-03 27 0.104248469E-03 28 0.241127635E-03 29 -0.148710407E-02 30 -0.529147382E-03 31 0.255989222E-03 32 0.369885750E-04 33 -0.262941150E-03 34 -0.319246587E-03 35 -0.123315024E-02 36 0.157825215E-03 37 -0.613479967E-03 38 0.157825215E-03 39 -0.123315024E-02 40 -0.319246587E-03 41 -0.333918929E-03 42 0.369885750E-04 43 0.255989222E-03 44 -0.529147382E-03 45 -0.148710407E-02 46 0.241127635E-03 47 0.104248469E-03 48 -0.134351974E-03 49 -0.130189885E-03 50 -0.142535149E-03 51 0.284136610E-03 52 -0.114169363E-03 53 0.705901134E-02 54 -0.123995247E-03 55 0.291184642E-03 56 -0.194909874E-03 57 0.753917906E-04 58 -0.201762028E-02 59 -0.133428498E-02 60 0.238116542E-02 61 0.792410050E-03 62 -0.221222180E-02 63 0.205334450E-03 64 0.161268609E-02 total 0.726963361E-04 (isppol= 1) Compute the ionic contributions itom itypat polion 1 1 -0.666666667E+00 2 1 0.666666667E+00 3 2 0.666666667E+00 4 2 -0.666666667E+00 5 2 -0.666666667E+00 6 2 0.666666667E+00 total -4.884981308E-14 Summary of the results Electronic Berry phase 7.269633613E-05 Ionic phase -4.884981308E-14 Total phase 7.269633608E-05 Remapping in [-1,1] 7.269633608E-05 Polarization 4.406417201E-07 (a.u. of charge)/bohr^2 Polarization 2.521121091E-05 C/m^2 Computing the polarization (Berry phase) for reciprocal vector: 0.00000 0.00000 0.12500 (in reduced coordinates) 0.00000 0.00000 0.00491 (in cartesian coordinates - atomic units) Number of strings: 64 Number of k points in string: 8 Compute the electronic contribution to polarization istr polberry(istr) 1 0.585023506E-02 2 0.851029415E-02 3 0.774106087E-02 4 0.560105265E-02 5 0.493226840E-02 6 0.560105265E-02 7 0.774106087E-02 8 0.851029415E-02 9 0.850276913E-02 10 0.880795131E-02 11 0.627387946E-02 12 0.509182329E-02 13 0.508766682E-02 14 0.627274407E-02 15 0.881343083E-02 16 0.849810207E-02 17 0.774365585E-02 18 0.627234327E-02 19 0.516727970E-02 20 0.481180236E-02 21 0.516920570E-02 22 0.627511142E-02 23 0.774506598E-02 24 0.881404297E-02 25 0.560388445E-02 26 0.508777182E-02 27 0.482140740E-02 28 0.483273496E-02 29 0.508818035E-02 30 0.560434135E-02 31 0.627274719E-02 32 0.627251970E-02 33 0.483110283E-02 34 0.554441983E-02 35 0.516985986E-02 36 0.509287096E-02 37 0.545176690E-02 38 0.509287096E-02 39 0.516985986E-02 40 0.554441983E-02 41 0.560388445E-02 42 0.627251970E-02 43 0.627274719E-02 44 0.560434135E-02 45 0.508818035E-02 46 0.483273496E-02 47 0.482140740E-02 48 0.508777182E-02 49 0.774365585E-02 50 0.881404297E-02 51 0.774506598E-02 52 0.627511142E-02 53 0.516920570E-02 54 0.481180236E-02 55 0.516727970E-02 56 0.627234327E-02 57 0.850276913E-02 58 0.849810207E-02 59 0.881343083E-02 60 0.627274407E-02 61 0.508766682E-02 62 0.509182329E-02 63 0.627387946E-02 64 0.880795131E-02 total 0.628508457E-02 (isppol= 1) Compute the ionic contributions itom itypat polion 1 1 -0.500000000E+00 2 1 0.500000000E+00 3 2 0.697011750E-01 4 2 -0.697011750E-01 5 2 0.697011750E-01 6 2 -0.697011750E-01 total -1.554312234E-14 Summary of the results Electronic Berry phase 6.285084574E-03 Ionic phase -1.554312234E-14 Total phase 6.285084574E-03 Remapping in [-1,1] 6.285084574E-03 Polarization 1.726564610E-04 (a.u. of charge)/bohr^2 Polarization 9.878498234E-03 C/m^2 scfcv: Constant unreduced E-field: (a. u.) E: 0.000000000E+00 0.000000000E+00 5.000000000E-04 P: 2.982040810E-07 4.406417201E-07 1.726564610E-04 ebar: 0.000000000E+00 0.000000000E+00 1.272325067E-02 pbar: 2.429530057E-05 1.894265163E-05 5.521038529E-02 e: 0.000000000E+00 0.000000000E+00 1.448399718E-03 p: 7.895420337E-05 7.269633608E-05 6.285084574E-03 (S.I.), that is V/m for E, and C/m^2 for P - E: 0.000000000E+00 0.000000000E+00 2.571103160E+08 P: 1.706167537E-05 2.521121091E-05 9.878498234E-03 rhotov : is_hybrid_ncpp= F rhotov : n3xccc= 0 ETOT 9 -565.28847894935 -1.386E-05 8.200E-05 2.133E-03 scprqt: = -3.7762673E-01 hartree Anderson (order 2) update: residual square of the potential : 4.7785349348577501E-004 mixing of old trial potentials : 0.13963529765780766 -5.5937573073928964E-002 scfcv_core: previous iteration took 41 [s] ITER STEP NUMBER 10 vtorho : nnsclo_now=1, note that nnsclo,dbl_nnsclo,istep=0 0 10 Total charge density [el/Bohr^3] Maximum= 1.9092E+00 at reduced coord. 0.6667 0.2963 0.4000 Minimum= 8.6588E-04 at reduced coord. 0.6667 0.3333 0.1300 Integrated= 9.2000E+01 Computing the polarization (Berry phase) for reciprocal vector: 0.12500 0.00000 0.00000 (in reduced coordinates) 0.01928 0.01113 0.00000 (in cartesian coordinates - atomic units) Number of strings: 64 Number of k points in string: 8 Compute the electronic contribution to polarization istr polberry(istr) 1 0.182469756E-03 2 -0.647383567E-04 3 0.306465882E-04 4 -0.493670118E-04 5 -0.107435049E-02 6 -0.493670118E-04 7 0.306465882E-04 8 -0.647383567E-04 9 0.406682891E-04 10 0.246484049E-03 11 -0.407076242E-04 12 -0.315469496E-03 13 0.999244436E-03 14 -0.342296764E-03 15 -0.303437131E-04 16 -0.234234853E-03 17 -0.302485165E-03 18 -0.284431207E-06 19 -0.137707559E-03 20 0.114077031E-03 21 0.482323429E-02 22 0.782707039E-04 23 -0.129403966E-03 24 0.946624681E-04 25 -0.632250618E-04 26 -0.691944700E-04 27 -0.220848931E-03 28 0.495946883E-04 29 -0.109240058E-02 30 0.148821549E-03 31 -0.171895270E-03 32 0.978843530E-04 33 0.729286126E-04 34 0.149478409E-03 35 -0.185337435E-03 36 -0.695160880E-03 37 -0.883711559E-03 38 -0.695160880E-03 39 -0.185337435E-03 40 0.149478409E-03 41 -0.632250618E-04 42 0.978843530E-04 43 -0.171895270E-03 44 0.148821549E-03 45 -0.109240058E-02 46 0.495946883E-04 47 -0.220848931E-03 48 -0.691944700E-04 49 -0.302485165E-03 50 0.946624681E-04 51 -0.129403966E-03 52 0.782707039E-04 53 0.482323429E-02 54 0.114077031E-03 55 -0.137707559E-03 56 -0.284431207E-06 57 0.406682891E-04 58 -0.234234853E-03 59 -0.303437131E-04 60 -0.342296764E-03 61 0.999244436E-03 62 -0.315469496E-03 63 -0.407076242E-04 64 0.246484049E-03 total 0.586447951E-04 (isppol= 1) Compute the ionic contributions itom itypat polion 1 1 0.666666667E+00 2 1 -0.666666667E+00 3 2 -0.666666667E+00 4 2 0.666666667E+00 5 2 0.666666667E+00 6 2 -0.666666667E+00 total -4.884981308E-14 Summary of the results Electronic Berry phase 5.864479511E-05 Ionic phase -4.884981308E-14 Total phase 5.864479506E-05 Remapping in [-1,1] 5.864479506E-05 Polarization 3.554696806E-07 (a.u. of charge)/bohr^2 Polarization 2.033811299E-05 C/m^2 Computing the polarization (Berry phase) for reciprocal vector: 0.00000 0.12500 0.00000 (in reduced coordinates) 0.00000 0.02226 0.00000 (in cartesian coordinates - atomic units) Number of strings: 64 Number of k points in string: 8 Compute the electronic contribution to polarization istr polberry(istr) 1 0.117159944E-03 2 0.450127313E-03 3 -0.727231296E-04 4 0.281133994E-04 5 -0.149412554E-02 6 0.281133994E-04 7 -0.727231296E-04 8 0.450127313E-03 9 0.144052300E-03 10 0.114180918E-02 11 0.140267228E-03 12 -0.170686072E-02 13 0.612258757E-03 14 0.166984740E-02 15 -0.101191299E-02 16 -0.135698954E-02 17 0.524088455E-05 18 -0.109088271E-03 19 0.181823675E-03 20 -0.521939655E-04 21 0.470182082E-02 22 -0.635190357E-04 23 0.172291636E-03 24 -0.742328312E-04 25 -0.107025798E-03 26 -0.871876430E-04 27 0.202694910E-04 28 0.203784129E-03 29 -0.928846999E-03 30 -0.444442425E-03 31 0.129845741E-03 32 0.417765993E-04 33 -0.879508212E-04 34 -0.180889450E-03 35 -0.101736139E-02 36 -0.272349688E-04 37 -0.652774980E-03 38 -0.272349688E-04 39 -0.101736139E-02 40 -0.180889450E-03 41 -0.107025798E-03 42 0.417765993E-04 43 0.129845741E-03 44 -0.444442425E-03 45 -0.928846999E-03 46 0.203784129E-03 47 0.202694910E-04 48 -0.871876430E-04 49 0.524088455E-05 50 -0.742328312E-04 51 0.172291636E-03 52 -0.635190357E-04 53 0.470182082E-02 54 -0.521939655E-04 55 0.181823675E-03 56 -0.109088271E-03 57 0.144052300E-03 58 -0.135698954E-02 59 -0.101191299E-02 60 0.166984740E-02 61 0.612258757E-03 62 -0.170686072E-02 63 0.140267228E-03 64 0.114180918E-02 total 0.419991780E-04 (isppol= 1) Compute the ionic contributions itom itypat polion 1 1 -0.666666667E+00 2 1 0.666666667E+00 3 2 0.666666667E+00 4 2 -0.666666667E+00 5 2 -0.666666667E+00 6 2 0.666666667E+00 total -4.884981308E-14 Summary of the results Electronic Berry phase 4.199917796E-05 Ionic phase -4.884981308E-14 Total phase 4.199917791E-05 Remapping in [-1,1] 4.199917791E-05 Polarization 2.545739028E-07 (a.u. of charge)/bohr^2 Polarization 1.456538513E-05 C/m^2 Computing the polarization (Berry phase) for reciprocal vector: 0.00000 0.00000 0.12500 (in reduced coordinates) 0.00000 0.00000 0.00491 (in cartesian coordinates - atomic units) Number of strings: 64 Number of k points in string: 8 Compute the electronic contribution to polarization istr polberry(istr) 1 0.584876539E-02 2 0.850076912E-02 3 0.772362848E-02 4 0.559175759E-02 5 0.485954346E-02 6 0.559175759E-02 7 0.772362848E-02 8 0.850076912E-02 9 0.849670183E-02 10 0.877722023E-02 11 0.626279859E-02 12 0.508793961E-02 13 0.507867751E-02 14 0.626265185E-02 15 0.877924672E-02 16 0.849407482E-02 17 0.772428329E-02 18 0.626241296E-02 19 0.516033754E-02 20 0.480517338E-02 21 0.516085908E-02 22 0.626383526E-02 23 0.772561381E-02 24 0.878147148E-02 25 0.559196046E-02 26 0.507842370E-02 27 0.481030543E-02 28 0.481537074E-02 29 0.507954398E-02 30 0.559302521E-02 31 0.626192932E-02 32 0.626209350E-02 33 0.482907201E-02 34 0.521440973E-02 35 0.516058155E-02 36 0.508528174E-02 37 0.509659959E-02 38 0.508528174E-02 39 0.516058155E-02 40 0.521440973E-02 41 0.559196046E-02 42 0.626209350E-02 43 0.626192932E-02 44 0.559302521E-02 45 0.507954398E-02 46 0.481537074E-02 47 0.481030543E-02 48 0.507842370E-02 49 0.772428329E-02 50 0.878147148E-02 51 0.772561381E-02 52 0.626383526E-02 53 0.516085908E-02 54 0.480517338E-02 55 0.516033754E-02 56 0.626241296E-02 57 0.849670183E-02 58 0.849407482E-02 59 0.877924672E-02 60 0.626265185E-02 61 0.507867751E-02 62 0.508793961E-02 63 0.626279859E-02 64 0.877722023E-02 total 0.625654277E-02 (isppol= 1) Compute the ionic contributions itom itypat polion 1 1 -0.500000000E+00 2 1 0.500000000E+00 3 2 0.697011750E-01 4 2 -0.697011750E-01 5 2 0.697011750E-01 6 2 -0.697011750E-01 total -1.554312234E-14 Summary of the results Electronic Berry phase 6.256542773E-03 Ionic phase -1.554312234E-14 Total phase 6.256542773E-03 Remapping in [-1,1] 6.256542773E-03 Polarization 1.718723942E-04 (a.u. of charge)/bohr^2 Polarization 9.833638036E-03 C/m^2 scfcv: Constant unreduced E-field: (a. u.) E: 0.000000000E+00 0.000000000E+00 5.000000000E-04 P: 2.634827203E-07 2.545739028E-07 1.718723942E-04 ebar: 0.000000000E+00 0.000000000E+00 1.272325067E-02 pbar: 2.146647982E-05 7.228698639E-06 5.495966411E-02 e: 0.000000000E+00 0.000000000E+00 1.448399718E-03 p: 5.864479506E-05 4.199917791E-05 6.256542773E-03 (S.I.), that is V/m for E, and C/m^2 for P - E: 0.000000000E+00 0.000000000E+00 2.571103160E+08 P: 1.507510100E-05 1.456538513E-05 9.833638036E-03 rhotov : is_hybrid_ncpp= F rhotov : n3xccc= 0 ETOT 10 -565.28848148803 -2.539E-06 6.693E-05 6.164E-03 scprqt: = -3.7762687E-01 hartree Anderson (order 2) update: residual square of the potential : 4.8427638934066161E-004 mixing of old trial potentials : 0.49744701663593532 -1.5545865077662348E-002 scfcv_core: previous iteration took 41 [s] ITER STEP NUMBER 11 vtorho : nnsclo_now=1, note that nnsclo,dbl_nnsclo,istep=0 0 11 Total charge density [el/Bohr^3] Maximum= 1.9092E+00 at reduced coord. 0.7037 0.3704 0.4000 Minimum= 8.6591E-04 at reduced coord. 0.6667 0.3333 0.1300 Integrated= 9.2000E+01 Computing the polarization (Berry phase) for reciprocal vector: 0.12500 0.00000 0.00000 (in reduced coordinates) 0.01928 0.01113 0.00000 (in cartesian coordinates - atomic units) Number of strings: 64 Number of k points in string: 8 Compute the electronic contribution to polarization istr polberry(istr) 1 0.381830157E-04 2 -0.839180914E-04 3 0.356841929E-05 4 0.437931827E-04 5 -0.810193627E-03 6 0.437931827E-04 7 0.356841929E-05 8 -0.839180914E-04 9 -0.189415872E-04 10 0.115060891E-03 11 -0.540834552E-04 12 -0.206116688E-03 13 0.570094262E-03 14 -0.597211546E-05 15 -0.324204788E-04 16 -0.213280106E-03 17 -0.173289016E-03 18 -0.434523133E-04 19 -0.131381961E-03 20 0.141949708E-03 21 0.252698428E-02 22 0.140157935E-03 23 -0.859737737E-04 24 0.756422338E-05 25 -0.534160219E-04 26 -0.934009596E-04 27 -0.186360873E-03 28 0.761613477E-04 29 -0.664478383E-03 30 0.178476422E-03 31 -0.153902212E-03 32 0.257058776E-04 33 -0.439012627E-04 34 0.181810141E-04 35 -0.146758025E-03 36 -0.363804196E-03 37 -0.565140117E-03 38 -0.363804196E-03 39 -0.146758025E-03 40 0.181810141E-04 41 -0.534160219E-04 42 0.257058776E-04 43 -0.153902212E-03 44 0.178476422E-03 45 -0.664478383E-03 46 0.761613477E-04 47 -0.186360873E-03 48 -0.934009596E-04 49 -0.173289016E-03 50 0.756422338E-05 51 -0.859737737E-04 52 0.140157935E-03 53 0.252698428E-02 54 0.141949708E-03 55 -0.131381961E-03 56 -0.434523133E-04 57 -0.189415872E-04 58 -0.213280106E-03 59 -0.324204788E-04 60 -0.597211546E-05 61 0.570094262E-03 62 -0.206116688E-03 63 -0.540834552E-04 64 0.115060891E-03 total 0.139444161E-04 (isppol= 1) Compute the ionic contributions itom itypat polion 1 1 0.666666667E+00 2 1 -0.666666667E+00 3 2 -0.666666667E+00 4 2 0.666666667E+00 5 2 0.666666667E+00 6 2 -0.666666667E+00 total -4.884981308E-14 Summary of the results Electronic Berry phase 1.394441607E-05 Ionic phase -4.884981308E-14 Total phase 1.394441602E-05 Remapping in [-1,1] 1.394441602E-05 Polarization 8.452271176E-08 (a.u. of charge)/bohr^2 Polarization 4.835946793E-06 C/m^2 Computing the polarization (Berry phase) for reciprocal vector: 0.00000 0.12500 0.00000 (in reduced coordinates) 0.00000 0.02226 0.00000 (in cartesian coordinates - atomic units) Number of strings: 64 Number of k points in string: 8 Compute the electronic contribution to polarization istr polberry(istr) 1 0.695165524E-04 2 0.369633088E-03 3 -0.206162537E-04 4 0.357417901E-04 5 -0.117911831E-02 6 0.357417901E-04 7 -0.206162537E-04 8 0.369633088E-03 9 0.819414552E-04 10 0.822688873E-03 11 0.147419319E-03 12 -0.130045935E-02 13 0.283287920E-03 14 0.122095790E-02 15 -0.632119970E-03 16 -0.831249939E-03 17 0.203271252E-04 18 -0.256120130E-04 19 0.158345896E-03 20 -0.186292390E-03 21 0.250857406E-02 22 -0.941198127E-04 23 0.171034542E-03 24 0.109232960E-04 25 -0.201659777E-04 26 -0.498149288E-05 27 0.358635150E-04 28 0.103904654E-03 29 -0.632061338E-03 30 -0.383751462E-03 31 0.148296837E-03 32 0.942125099E-04 33 0.318104900E-05 34 -0.406876250E-04 35 -0.659157442E-03 36 -0.597856211E-05 37 -0.439522422E-03 38 -0.597856211E-05 39 -0.659157442E-03 40 -0.406876250E-04 41 -0.201659777E-04 42 0.942125099E-04 43 0.148296837E-03 44 -0.383751462E-03 45 -0.632061338E-03 46 0.103904654E-03 47 0.358635150E-04 48 -0.498149288E-05 49 0.203271252E-04 50 0.109232960E-04 51 0.171034542E-03 52 -0.941198127E-04 53 0.250857406E-02 54 -0.186292390E-03 55 0.158345896E-03 56 -0.256120130E-04 57 0.819414552E-04 58 -0.831249939E-03 59 -0.632119970E-03 60 0.122095790E-02 61 0.283287920E-03 62 -0.130045935E-02 63 0.147419319E-03 64 0.822688873E-03 total 0.188414868E-04 (isppol= 1) Compute the ionic contributions itom itypat polion 1 1 -0.666666667E+00 2 1 0.666666667E+00 3 2 0.666666667E+00 4 2 -0.666666667E+00 5 2 -0.666666667E+00 6 2 0.666666667E+00 total -4.884981308E-14 Summary of the results Electronic Berry phase 1.884148676E-05 Ionic phase -4.884981308E-14 Total phase 1.884148671E-05 Remapping in [-1,1] 1.884148671E-05 Polarization 1.142058260E-07 (a.u. of charge)/bohr^2 Polarization 6.534259096E-06 C/m^2 Computing the polarization (Berry phase) for reciprocal vector: 0.00000 0.00000 0.12500 (in reduced coordinates) 0.00000 0.00000 0.00491 (in cartesian coordinates - atomic units) Number of strings: 64 Number of k points in string: 8 Compute the electronic contribution to polarization istr polberry(istr) 1 0.584572508E-02 2 0.849883387E-02 3 0.771752604E-02 4 0.558909115E-02 5 0.485172291E-02 6 0.558909115E-02 7 0.771752604E-02 8 0.849883387E-02 9 0.849588698E-02 10 0.876922014E-02 11 0.626397248E-02 12 0.507822266E-02 13 0.507906667E-02 14 0.626357970E-02 15 0.877181150E-02 16 0.849393132E-02 17 0.771805747E-02 18 0.626356607E-02 19 0.516082420E-02 20 0.480476550E-02 21 0.516116742E-02 22 0.626445045E-02 23 0.771853852E-02 24 0.877206577E-02 25 0.558964579E-02 26 0.507893565E-02 27 0.480738534E-02 28 0.481140317E-02 29 0.507928425E-02 30 0.558983097E-02 31 0.626323632E-02 32 0.626339255E-02 33 0.482968517E-02 34 0.515188610E-02 35 0.516102645E-02 36 0.507938144E-02 37 0.493079095E-02 38 0.507938144E-02 39 0.516102645E-02 40 0.515188610E-02 41 0.558964579E-02 42 0.626339255E-02 43 0.626323632E-02 44 0.558983097E-02 45 0.507928425E-02 46 0.481140317E-02 47 0.480738534E-02 48 0.507893565E-02 49 0.771805747E-02 50 0.877206577E-02 51 0.771853852E-02 52 0.626445045E-02 53 0.516116742E-02 54 0.480476550E-02 55 0.516082420E-02 56 0.626356607E-02 57 0.849588698E-02 58 0.849393132E-02 59 0.877181150E-02 60 0.626357970E-02 61 0.507906667E-02 62 0.507822266E-02 63 0.626397248E-02 64 0.876922014E-02 total 0.624965462E-02 (isppol= 1) Compute the ionic contributions itom itypat polion 1 1 -0.500000000E+00 2 1 0.500000000E+00 3 2 0.697011750E-01 4 2 -0.697011750E-01 5 2 0.697011750E-01 6 2 -0.697011750E-01 total -1.554312234E-14 Summary of the results Electronic Berry phase 6.249654624E-03 Ionic phase -1.554312234E-14 Total phase 6.249654624E-03 Remapping in [-1,1] 6.249654624E-03 Polarization 1.716831710E-04 (a.u. of charge)/bohr^2 Polarization 9.822811681E-03 C/m^2 scfcv: Constant unreduced E-field: (a. u.) E: 0.000000000E+00 0.000000000E+00 5.000000000E-04 P: 3.166165637E-08 1.142058260E-07 1.716831710E-04 ebar: 0.000000000E+00 0.000000000E+00 1.272325067E-02 pbar: 2.579540345E-06 6.768235798E-06 5.489915620E-02 e: 0.000000000E+00 0.000000000E+00 1.448399718E-03 p: 1.394441602E-05 1.884148671E-05 6.249654624E-03 (S.I.), that is V/m for E, and C/m^2 for P - E: 0.000000000E+00 0.000000000E+00 2.571103160E+08 P: 1.811514117E-06 6.534259096E-06 9.822811681E-03 rhotov : is_hybrid_ncpp= F rhotov : n3xccc= 0 ETOT 11 -565.28848309195 -1.604E-06 8.293E-06 2.548E-03 scprqt: = -3.7761927E-01 hartree Anderson (order 2) update: residual square of the potential : 1.8159090641720339E-004 mixing of old trial potentials : 0.29386406952324284 0.16801061499642719 scfcv_core: previous iteration took 41 [s] ITER STEP NUMBER 12 vtorho : nnsclo_now=1, note that nnsclo,dbl_nnsclo,istep=0 0 12 Total charge density [el/Bohr^3] Maximum= 1.9092E+00 at reduced coord. 0.2963 0.6667 0.9000 Minimum= 8.6590E-04 at reduced coord. 0.3333 0.6667 0.6300 Integrated= 9.2000E+01 Computing the polarization (Berry phase) for reciprocal vector: 0.12500 0.00000 0.00000 (in reduced coordinates) 0.01928 0.01113 0.00000 (in cartesian coordinates - atomic units) Number of strings: 64 Number of k points in string: 8 Compute the electronic contribution to polarization istr polberry(istr) 1 0.101031945E-03 2 -0.897177477E-05 3 0.437589314E-04 4 -0.564439120E-04 5 -0.447225067E-03 6 -0.564439120E-04 7 0.437589314E-04 8 -0.897177477E-05 9 0.252651991E-04 10 0.121395962E-03 11 0.545825308E-05 12 -0.192314758E-03 13 0.345542503E-03 14 -0.167566647E-03 15 0.248783669E-04 16 -0.746495567E-04 17 -0.737678951E-04 18 0.198951123E-04 19 -0.543940174E-04 20 0.491077902E-04 21 0.168285788E-02 22 0.402661044E-05 23 -0.207334074E-04 24 0.602787870E-04 25 0.267699322E-04 26 -0.993351251E-05 27 -0.763891503E-04 28 -0.235674007E-04 29 -0.455783978E-03 30 0.270160275E-04 31 -0.539379500E-04 32 0.683014544E-04 33 0.528864092E-04 34 0.605467012E-04 35 -0.747876964E-04 36 -0.415556688E-03 37 -0.508399938E-03 38 -0.415556688E-03 39 -0.747876964E-04 40 0.605467012E-04 41 0.267699322E-04 42 0.683014544E-04 43 -0.539379500E-04 44 0.270160275E-04 45 -0.455783978E-03 46 -0.235674007E-04 47 -0.763891503E-04 48 -0.993351251E-05 49 -0.737678951E-04 50 0.602787870E-04 51 -0.207334074E-04 52 0.402661044E-05 53 0.168285788E-02 54 0.491077902E-04 55 -0.543940174E-04 56 0.198951123E-04 57 0.252651991E-04 58 -0.746495567E-04 59 0.248783669E-04 60 -0.167566647E-03 61 0.345542503E-03 62 -0.192314758E-03 63 0.545825308E-05 64 0.121395962E-03 total 0.126702451E-04 (isppol= 1) Compute the ionic contributions itom itypat polion 1 1 0.666666667E+00 2 1 -0.666666667E+00 3 2 -0.666666667E+00 4 2 0.666666667E+00 5 2 0.666666667E+00 6 2 -0.666666667E+00 total -4.884981308E-14 Summary of the results Electronic Berry phase 1.267024507E-05 Ionic phase -4.884981308E-14 Total phase 1.267024503E-05 Remapping in [-1,1] 1.267024503E-05 Polarization 7.679944909E-08 (a.u. of charge)/bohr^2 Polarization 4.394062162E-06 C/m^2 Computing the polarization (Berry phase) for reciprocal vector: 0.00000 0.12500 0.00000 (in reduced coordinates) 0.00000 0.02226 0.00000 (in cartesian coordinates - atomic units) Number of strings: 64 Number of k points in string: 8 Compute the electronic contribution to polarization istr polberry(istr) 1 -0.138409594E-04 2 0.129222977E-03 3 -0.441690352E-04 4 0.634359628E-04 5 -0.558169944E-03 6 0.634359628E-04 7 -0.441690352E-04 8 0.129222977E-03 9 0.288880562E-06 10 0.465355537E-03 11 0.834227662E-04 12 -0.860275709E-03 13 0.249800616E-03 14 0.940348542E-03 15 -0.495105781E-03 16 -0.580617125E-03 17 -0.362561406E-04 18 -0.639886884E-04 19 0.870861545E-04 20 -0.634461447E-05 21 0.169261410E-02 22 0.556571575E-04 23 0.867837460E-04 24 -0.484399168E-04 25 -0.618038283E-04 26 -0.639917575E-04 27 -0.159076415E-04 28 0.199237980E-03 29 -0.346250449E-03 30 -0.194902215E-03 31 0.586341625E-04 32 0.782229362E-05 33 -0.968899377E-04 34 -0.932182765E-04 35 -0.526192924E-03 36 0.483360307E-04 37 -0.335276381E-03 38 0.483360307E-04 39 -0.526192924E-03 40 -0.932182765E-04 41 -0.618038283E-04 42 0.782229362E-05 43 0.586341625E-04 44 -0.194902215E-03 45 -0.346250449E-03 46 0.199237980E-03 47 -0.159076415E-04 48 -0.639917575E-04 49 -0.362561406E-04 50 -0.484399168E-04 51 0.867837460E-04 52 0.556571575E-04 53 0.169261410E-02 54 -0.634461447E-05 55 0.870861545E-04 56 -0.639886884E-04 57 0.288880563E-06 58 -0.580617125E-03 59 -0.495105781E-03 60 0.940348542E-03 61 0.249800616E-03 62 -0.860275709E-03 63 0.834227662E-04 64 0.465355537E-03 total 0.714044353E-05 (isppol= 1) Compute the ionic contributions itom itypat polion 1 1 -0.666666667E+00 2 1 0.666666667E+00 3 2 0.666666667E+00 4 2 -0.666666667E+00 5 2 -0.666666667E+00 6 2 0.666666667E+00 total -4.884981308E-14 Summary of the results Electronic Berry phase 7.140443530E-06 Ionic phase -4.884981308E-14 Total phase 7.140443481E-06 Remapping in [-1,1] 7.140443481E-06 Polarization 4.328109871E-08 (a.u. of charge)/bohr^2 Polarization 2.476317739E-06 C/m^2 Computing the polarization (Berry phase) for reciprocal vector: 0.00000 0.00000 0.12500 (in reduced coordinates) 0.00000 0.00000 0.00491 (in cartesian coordinates - atomic units) Number of strings: 64 Number of k points in string: 8 Compute the electronic contribution to polarization istr polberry(istr) 1 0.584663658E-02 2 0.849669502E-02 3 0.771408950E-02 4 0.558930336E-02 5 0.483809588E-02 6 0.558930336E-02 7 0.771408950E-02 8 0.849669502E-02 9 0.849533095E-02 10 0.876281385E-02 11 0.626209923E-02 12 0.508014679E-02 13 0.507836412E-02 14 0.626191806E-02 15 0.876377869E-02 16 0.849467045E-02 17 0.771439843E-02 18 0.626201779E-02 19 0.516026662E-02 20 0.480416988E-02 21 0.516036007E-02 22 0.626253928E-02 23 0.771486559E-02 24 0.876423961E-02 25 0.558942240E-02 26 0.507829116E-02 27 0.480529320E-02 28 0.480682314E-02 29 0.507863106E-02 30 0.558938435E-02 31 0.626157727E-02 32 0.626171578E-02 33 0.483204775E-02 34 0.509843907E-02 35 0.516007949E-02 36 0.507950124E-02 37 0.487194293E-02 38 0.507950124E-02 39 0.516007949E-02 40 0.509843907E-02 41 0.558942240E-02 42 0.626171578E-02 43 0.626157727E-02 44 0.558938435E-02 45 0.507863106E-02 46 0.480682314E-02 47 0.480529320E-02 48 0.507829116E-02 49 0.771439843E-02 50 0.876423961E-02 51 0.771486559E-02 52 0.626253928E-02 53 0.516036007E-02 54 0.480416988E-02 55 0.516026662E-02 56 0.626201779E-02 57 0.849533095E-02 58 0.849467045E-02 59 0.876377869E-02 60 0.626191806E-02 61 0.507836412E-02 62 0.508014679E-02 63 0.626209923E-02 64 0.876281385E-02 total 0.624517459E-02 (isppol= 1) Compute the ionic contributions itom itypat polion 1 1 -0.500000000E+00 2 1 0.500000000E+00 3 2 0.697011750E-01 4 2 -0.697011750E-01 5 2 0.697011750E-01 6 2 -0.697011750E-01 total -1.554312234E-14 Summary of the results Electronic Berry phase 6.245174595E-03 Ionic phase -1.554312234E-14 Total phase 6.245174595E-03 Remapping in [-1,1] 6.245174595E-03 Polarization 1.715601009E-04 (a.u. of charge)/bohr^2 Polarization 9.815770254E-03 C/m^2 scfcv: Constant unreduced E-field: (a. u.) E: 0.000000000E+00 0.000000000E+00 5.000000000E-04 P: 6.369201122E-08 4.328109871E-08 1.715601009E-04 ebar: 0.000000000E+00 0.000000000E+00 1.272325067E-02 pbar: 5.189119316E-06 4.592193295E-07 5.485980205E-02 e: 0.000000000E+00 0.000000000E+00 1.448399718E-03 p: 1.267024503E-05 7.140443481E-06 6.245174595E-03 (S.I.), that is V/m for E, and C/m^2 for P - E: 0.000000000E+00 0.000000000E+00 2.571103160E+08 P: 3.644123230E-06 2.476317739E-06 9.815770254E-03 rhotov : is_hybrid_ncpp= F rhotov : n3xccc= 0 ETOT 12 -565.28848359207 -5.001E-07 8.065E-06 8.998E-04 scprqt: = -3.7762028E-01 hartree Anderson (order 2) update: residual square of the potential : 8.6626942529046205E-005 mixing of old trial potentials : 0.38485552541742613 8.7444504426286568E-003 scfcv_core: previous iteration took 41 [s] ITER STEP NUMBER 13 vtorho : nnsclo_now=1, note that nnsclo,dbl_nnsclo,istep=0 0 13 Total charge density [el/Bohr^3] Maximum= 1.9092E+00 at reduced coord. 0.7037 0.3704 0.4000 Minimum= 8.6591E-04 at reduced coord. 0.6667 0.3333 0.1300 Integrated= 9.2000E+01 Computing the polarization (Berry phase) for reciprocal vector: 0.12500 0.00000 0.00000 (in reduced coordinates) 0.01928 0.01113 0.00000 (in cartesian coordinates - atomic units) Number of strings: 64 Number of k points in string: 8 Compute the electronic contribution to polarization istr polberry(istr) 1 0.249605300E-04 2 -0.195790388E-04 3 0.324841989E-04 4 -0.124695933E-04 5 -0.337185533E-03 6 -0.124695933E-04 7 0.324841989E-04 8 -0.195790388E-04 9 -0.102608174E-04 10 0.658947648E-04 11 0.554340136E-05 12 -0.141122059E-03 13 0.193718145E-03 14 -0.179996698E-04 15 0.238254555E-04 16 -0.707894523E-04 17 -0.571184233E-04 18 0.189045838E-05 19 -0.377293170E-04 20 0.554962081E-04 21 0.907829022E-03 22 0.382559059E-04 23 -0.333150459E-05 24 0.230096425E-04 25 -0.400473325E-05 26 -0.201370410E-04 27 -0.511443889E-04 28 -0.298779144E-05 29 -0.282842351E-03 30 0.493681877E-04 31 -0.385314742E-04 32 0.371019936E-04 33 -0.147792689E-04 34 0.115290857E-04 35 -0.427098312E-04 36 -0.239066864E-03 37 -0.292052085E-03 38 -0.239066864E-03 39 -0.427098312E-04 40 0.115290857E-04 41 -0.400473325E-05 42 0.371019936E-04 43 -0.385314742E-04 44 0.493681877E-04 45 -0.282842351E-03 46 -0.298779144E-05 47 -0.511443889E-04 48 -0.201370410E-04 49 -0.571184233E-04 50 0.230096425E-04 51 -0.333150459E-05 52 0.382559059E-04 53 0.907829022E-03 54 0.554962081E-04 55 -0.377293170E-04 56 0.189045838E-05 57 -0.102608174E-04 58 -0.707894523E-04 59 0.238254555E-04 60 -0.179996698E-04 61 0.193718145E-03 62 -0.141122059E-03 63 0.554340136E-05 64 0.658947648E-04 total 0.264356063E-05 (isppol= 1) Compute the ionic contributions itom itypat polion 1 1 0.666666667E+00 2 1 -0.666666667E+00 3 2 -0.666666667E+00 4 2 0.666666667E+00 5 2 0.666666667E+00 6 2 -0.666666667E+00 total -4.884981308E-14 Summary of the results Electronic Berry phase 2.643560630E-06 Ionic phase -4.884981308E-14 Total phase 2.643560581E-06 Remapping in [-1,1] 2.643560581E-06 Polarization 1.602368351E-08 (a.u. of charge)/bohr^2 Polarization 9.167912300E-07 C/m^2 Computing the polarization (Berry phase) for reciprocal vector: 0.00000 0.12500 0.00000 (in reduced coordinates) 0.00000 0.02226 0.00000 (in cartesian coordinates - atomic units) Number of strings: 64 Number of k points in string: 8 Compute the electronic contribution to polarization istr polberry(istr) 1 0.111786735E-04 2 0.109619116E-03 3 -0.303691458E-04 4 0.540016241E-04 5 -0.437629374E-03 6 0.540016241E-04 7 -0.303691458E-04 8 0.109619116E-03 9 0.166546545E-04 10 0.341916984E-03 11 0.688789264E-04 12 -0.675114255E-03 13 0.129534203E-03 14 0.714412016E-03 15 -0.339138917E-03 16 -0.374429453E-03 17 0.552661526E-06 18 -0.285409392E-04 19 0.654983204E-04 20 -0.663718492E-04 21 0.936165612E-03 22 0.162961479E-04 23 0.678761574E-04 24 -0.140928668E-04 25 -0.434275175E-05 26 -0.310014675E-04 27 -0.175416712E-04 28 0.130946883E-03 29 -0.237715507E-03 30 -0.174341655E-03 31 0.525991697E-04 32 0.256602770E-04 33 -0.663924619E-06 34 -0.244126882E-04 35 -0.365857593E-03 36 0.430919597E-04 37 -0.262585737E-03 38 0.430919597E-04 39 -0.365857593E-03 40 -0.244126882E-04 41 -0.434275175E-05 42 0.256602770E-04 43 0.525991697E-04 44 -0.174341655E-03 45 -0.237715507E-03 46 0.130946883E-03 47 -0.175416712E-04 48 -0.310014675E-04 49 0.552661526E-06 50 -0.140928668E-04 51 0.678761574E-04 52 0.162961479E-04 53 0.936165612E-03 54 -0.663718492E-04 55 0.654983204E-04 56 -0.285409392E-04 57 0.166546545E-04 58 -0.374429453E-03 59 -0.339138917E-03 60 0.714412016E-03 61 0.129534203E-03 62 -0.675114255E-03 63 0.688789264E-04 64 0.341916984E-03 total 0.142449285E-05 (isppol= 1) Compute the ionic contributions itom itypat polion 1 1 -0.666666667E+00 2 1 0.666666667E+00 3 2 0.666666667E+00 4 2 -0.666666667E+00 5 2 -0.666666667E+00 6 2 0.666666667E+00 total -4.884981308E-14 Summary of the results Electronic Berry phase 1.424492850E-06 Ionic phase -4.884981308E-14 Total phase 1.424492801E-06 Remapping in [-1,1] 1.424492801E-06 Polarization 8.634423576E-09 (a.u. of charge)/bohr^2 Polarization 4.940164854E-07 C/m^2 Computing the polarization (Berry phase) for reciprocal vector: 0.00000 0.00000 0.12500 (in reduced coordinates) 0.00000 0.00000 0.00491 (in cartesian coordinates - atomic units) Number of strings: 64 Number of k points in string: 8 Compute the electronic contribution to polarization istr polberry(istr) 1 0.584583178E-02 2 0.849557919E-02 3 0.771132168E-02 4 0.558752092E-02 5 0.483640360E-02 6 0.558752092E-02 7 0.771132168E-02 8 0.849557919E-02 9 0.849450814E-02 10 0.875880582E-02 11 0.626136779E-02 12 0.507702212E-02 13 0.507759012E-02 14 0.626123514E-02 15 0.875966589E-02 16 0.849383046E-02 17 0.771143483E-02 18 0.626129732E-02 19 0.515934975E-02 20 0.480352798E-02 21 0.515944404E-02 22 0.626156491E-02 23 0.771161764E-02 24 0.875965183E-02 25 0.558759876E-02 26 0.507750615E-02 27 0.480386197E-02 28 0.480561940E-02 29 0.507767729E-02 30 0.558775748E-02 31 0.626109601E-02 32 0.626117163E-02 33 0.483252644E-02 34 0.508948273E-02 35 0.515934783E-02 36 0.507754497E-02 37 0.484997268E-02 38 0.507754497E-02 39 0.515934783E-02 40 0.508948273E-02 41 0.558759876E-02 42 0.626117163E-02 43 0.626109601E-02 44 0.558775748E-02 45 0.507767729E-02 46 0.480561940E-02 47 0.480386197E-02 48 0.507750615E-02 49 0.771143483E-02 50 0.875965183E-02 51 0.771161764E-02 52 0.626156491E-02 53 0.515944404E-02 54 0.480352798E-02 55 0.515934975E-02 56 0.626129732E-02 57 0.849450814E-02 58 0.849383046E-02 59 0.875966589E-02 60 0.626123514E-02 61 0.507759012E-02 62 0.507702212E-02 63 0.626136779E-02 64 0.875880582E-02 total 0.624304272E-02 (isppol= 1) Compute the ionic contributions itom itypat polion 1 1 -0.500000000E+00 2 1 0.500000000E+00 3 2 0.697011750E-01 4 2 -0.697011750E-01 5 2 0.697011750E-01 6 2 -0.697011750E-01 total -1.554312234E-14 Summary of the results Electronic Berry phase 6.243042720E-03 Ionic phase -1.554312234E-14 Total phase 6.243042720E-03 Remapping in [-1,1] 6.243042720E-03 Polarization 1.715015366E-04 (a.u. of charge)/bohr^2 Polarization 9.812419508E-03 C/m^2 scfcv: Constant unreduced E-field: (a. u.) E: 0.000000000E+00 0.000000000E+00 5.000000000E-04 P: 1.351746920E-08 8.634423576E-09 1.715015366E-04 ebar: 0.000000000E+00 0.000000000E+00 1.272325067E-02 pbar: 1.101296052E-06 5.856990202E-08 5.484107491E-02 e: 0.000000000E+00 0.000000000E+00 1.448399718E-03 p: 2.643560581E-06 1.424492801E-06 6.243042720E-03 (S.I.), that is V/m for E, and C/m^2 for P - E: 0.000000000E+00 0.000000000E+00 2.571103160E+08 P: 7.733987760E-07 4.940164854E-07 9.812419508E-03 rhotov : is_hybrid_ncpp= F rhotov : n3xccc= 0 ETOT 13 -565.28848381811 -2.260E-07 2.254E-06 4.442E-04 scprqt: = -3.7761854E-01 hartree Anderson (order 2) update: residual square of the potential : 2.1120208488222625E-005 mixing of old trial potentials : 0.26725408523736432 0.15872336603288106 scfcv_core: previous iteration took 41 [s] ITER STEP NUMBER 14 vtorho : nnsclo_now=1, note that nnsclo,dbl_nnsclo,istep=0 0 14 Total charge density [el/Bohr^3] Maximum= 1.9092E+00 at reduced coord. 0.2963 0.6667 0.9000 Minimum= 8.6591E-04 at reduced coord. 0.3333 0.6667 0.6300 Integrated= 9.2000E+01 Computing the polarization (Berry phase) for reciprocal vector: 0.12500 0.00000 0.00000 (in reduced coordinates) 0.01928 0.01113 0.00000 (in cartesian coordinates - atomic units) Number of strings: 64 Number of k points in string: 8 Compute the electronic contribution to polarization istr polberry(istr) 1 0.188945056E-04 2 -0.123661869E-04 3 0.206475073E-04 4 -0.144272548E-04 5 -0.180810441E-03 6 -0.144272548E-04 7 0.206475073E-04 8 -0.123661869E-04 9 -0.206095335E-05 10 0.458364707E-04 11 -0.229262984E-05 12 -0.811136082E-04 13 0.127367583E-03 14 -0.532714854E-04 15 0.200891088E-04 16 -0.437565543E-04 17 -0.267145186E-04 18 0.330068549E-05 19 -0.329200397E-04 20 0.507546594E-04 21 0.611231934E-03 22 0.213015202E-04 23 -0.390792107E-05 24 0.179540332E-04 25 0.230098424E-05 26 -0.121861236E-04 27 -0.375736503E-04 28 -0.243387781E-05 29 -0.173988207E-03 30 0.312454663E-04 31 -0.257113892E-04 32 0.256038493E-04 33 -0.133552541E-04 34 0.158748446E-04 35 -0.167174046E-04 36 -0.194145006E-03 37 -0.222071879E-03 38 -0.194145006E-03 39 -0.167174046E-04 40 0.158748446E-04 41 0.230098424E-05 42 0.256038493E-04 43 -0.257113892E-04 44 0.312454663E-04 45 -0.173988207E-03 46 -0.243387781E-05 47 -0.375736503E-04 48 -0.121861236E-04 49 -0.267145186E-04 50 0.179540332E-04 51 -0.390792107E-05 52 0.213015202E-04 53 0.611231934E-03 54 0.507546594E-04 55 -0.329200397E-04 56 0.330068549E-05 57 -0.206095335E-05 58 -0.437565543E-04 59 0.200891088E-04 60 -0.532714854E-04 61 0.127367583E-03 62 -0.811136082E-04 63 -0.229262984E-05 64 0.458364707E-04 total 0.185157191E-05 (isppol= 1) Compute the ionic contributions itom itypat polion 1 1 0.666666667E+00 2 1 -0.666666667E+00 3 2 -0.666666667E+00 4 2 0.666666667E+00 5 2 0.666666667E+00 6 2 -0.666666667E+00 total -4.884981308E-14 Summary of the results Electronic Berry phase 1.851571915E-06 Ionic phase -4.884981308E-14 Total phase 1.851571866E-06 Remapping in [-1,1] 1.851571866E-06 Polarization 1.122312149E-08 (a.u. of charge)/bohr^2 Polarization 6.421282193E-07 C/m^2 Computing the polarization (Berry phase) for reciprocal vector: 0.00000 0.12500 0.00000 (in reduced coordinates) 0.00000 0.02226 0.00000 (in cartesian coordinates - atomic units) Number of strings: 64 Number of k points in string: 8 Compute the electronic contribution to polarization istr polberry(istr) 1 0.293566780E-05 2 0.499044488E-04 3 -0.134554094E-04 4 0.192509092E-04 5 -0.228382904E-03 6 0.192509092E-04 7 -0.134554094E-04 8 0.499044488E-04 9 0.366928581E-05 10 0.202297370E-03 11 0.622629949E-04 12 -0.483641821E-03 13 0.951960852E-04 14 0.507700984E-03 15 -0.246591090E-03 16 -0.231663883E-03 17 -0.414486036E-05 18 -0.176410434E-04 19 0.627505564E-04 20 -0.249088949E-04 21 0.612372842E-03 22 0.310141701E-04 23 0.567842104E-04 24 -0.108542599E-04 25 -0.613882486E-05 26 -0.221979211E-04 27 -0.455859830E-05 28 0.109686921E-03 29 -0.143424631E-03 30 -0.124891045E-03 31 0.445674063E-04 32 0.192450338E-04 33 -0.603699030E-05 34 -0.285061892E-04 35 -0.278619918E-03 36 0.248563769E-04 37 -0.160273373E-03 38 0.248563769E-04 39 -0.278619918E-03 40 -0.285061892E-04 41 -0.613882486E-05 42 0.192450338E-04 43 0.445674063E-04 44 -0.124891045E-03 45 -0.143424631E-03 46 0.109686921E-03 47 -0.455859830E-05 48 -0.221979211E-04 49 -0.414486036E-05 50 -0.108542599E-04 51 0.567842104E-04 52 0.310141701E-04 53 0.612372842E-03 54 -0.249088949E-04 55 0.627505564E-04 56 -0.176410434E-04 57 0.366928581E-05 58 -0.231663883E-03 59 -0.246591090E-03 60 0.507700984E-03 61 0.951960852E-04 62 -0.483641821E-03 63 0.622629949E-04 64 0.202297370E-03 total 0.201382516E-05 (isppol= 1) Compute the ionic contributions itom itypat polion 1 1 -0.666666667E+00 2 1 0.666666667E+00 3 2 0.666666667E+00 4 2 -0.666666667E+00 5 2 -0.666666667E+00 6 2 0.666666667E+00 total -4.884981308E-14 Summary of the results Electronic Berry phase 2.013825161E-06 Ionic phase -4.884981308E-14 Total phase 2.013825112E-06 Remapping in [-1,1] 2.013825112E-06 Polarization 1.220660365E-08 (a.u. of charge)/bohr^2 Polarization 6.983979164E-07 C/m^2 Computing the polarization (Berry phase) for reciprocal vector: 0.00000 0.00000 0.12500 (in reduced coordinates) 0.00000 0.00000 0.00491 (in cartesian coordinates - atomic units) Number of strings: 64 Number of k points in string: 8 Compute the electronic contribution to polarization istr polberry(istr) 1 0.584467720E-02 2 0.849397053E-02 3 0.770953644E-02 4 0.558676944E-02 5 0.483391990E-02 6 0.558676944E-02 7 0.770953644E-02 8 0.849397053E-02 9 0.849341692E-02 10 0.875685468E-02 11 0.626071432E-02 12 0.507782822E-02 13 0.507740632E-02 14 0.626064050E-02 15 0.875730277E-02 16 0.849319719E-02 17 0.770964170E-02 18 0.626067447E-02 19 0.515914443E-02 20 0.480296495E-02 21 0.515914007E-02 22 0.626087548E-02 23 0.770978186E-02 24 0.875731038E-02 25 0.558678090E-02 26 0.507738871E-02 27 0.480289184E-02 28 0.480341710E-02 29 0.507747430E-02 30 0.558681709E-02 31 0.626050649E-02 32 0.626057359E-02 33 0.483277757E-02 34 0.508085370E-02 35 0.515899035E-02 36 0.507759230E-02 37 0.483908210E-02 38 0.507759230E-02 39 0.515899035E-02 40 0.508085370E-02 41 0.558678090E-02 42 0.626057359E-02 43 0.626050649E-02 44 0.558681709E-02 45 0.507747430E-02 46 0.480341710E-02 47 0.480289184E-02 48 0.507738871E-02 49 0.770964170E-02 50 0.875731038E-02 51 0.770978186E-02 52 0.626087548E-02 53 0.515914007E-02 54 0.480296495E-02 55 0.515914443E-02 56 0.626067447E-02 57 0.849341692E-02 58 0.849319719E-02 59 0.875730277E-02 60 0.626064050E-02 61 0.507740632E-02 62 0.507782822E-02 63 0.626071432E-02 64 0.875685468E-02 total 0.624174017E-02 (isppol= 1) Compute the ionic contributions itom itypat polion 1 1 -0.500000000E+00 2 1 0.500000000E+00 3 2 0.697011750E-01 4 2 -0.697011750E-01 5 2 0.697011750E-01 6 2 -0.697011750E-01 total -1.554312234E-14 Summary of the results Electronic Berry phase 6.241740169E-03 Ionic phase -1.554312234E-14 Total phase 6.241740169E-03 Remapping in [-1,1] 6.241740169E-03 Polarization 1.714657544E-04 (a.u. of charge)/bohr^2 Polarization 9.810372241E-03 C/m^2 scfcv: Constant unreduced E-field: (a. u.) E: 0.000000000E+00 0.000000000E+00 5.000000000E-04 P: 5.911858526E-09 1.220660365E-08 1.714657544E-04 ebar: 0.000000000E+00 0.000000000E+00 1.272325067E-02 pbar: 4.816512885E-07 6.204341401E-07 5.482963285E-02 e: 0.000000000E+00 0.000000000E+00 1.448399718E-03 p: 1.851571866E-06 2.013825112E-06 6.241740169E-03 (S.I.), that is V/m for E, and C/m^2 for P - E: 0.000000000E+00 0.000000000E+00 2.571103160E+08 P: 3.382455755E-07 6.983979164E-07 9.810372241E-03 rhotov : is_hybrid_ncpp= F rhotov : n3xccc= 0 ETOT 14 -565.28848389606 -7.795E-08 2.254E-06 3.900E-05 scprqt: = -3.7761722E-01 hartree Anderson (order 2) update: residual square of the potential : 6.9547635593321931E-006 mixing of old trial potentials : 0.29662793244768770 -9.0707690245245165E-002 scfcv_core: previous iteration took 41 [s] ITER STEP NUMBER 15 vtorho : nnsclo_now=1, note that nnsclo,dbl_nnsclo,istep=0 0 15 Total charge density [el/Bohr^3] Maximum= 1.9092E+00 at reduced coord. 0.3704 0.7037 0.9000 Minimum= 8.6591E-04 at reduced coord. 0.6667 0.3333 0.1300 Integrated= 9.2000E+01 Computing the polarization (Berry phase) for reciprocal vector: 0.12500 0.00000 0.00000 (in reduced coordinates) 0.01928 0.01113 0.00000 (in cartesian coordinates - atomic units) Number of strings: 64 Number of k points in string: 8 Compute the electronic contribution to polarization istr polberry(istr) 1 0.918461821E-05 2 -0.859951523E-05 3 0.199520889E-04 4 -0.797118784E-05 5 -0.140454847E-03 6 -0.797118784E-05 7 0.199520889E-04 8 -0.859951523E-05 9 -0.441857587E-05 10 0.287739137E-04 11 0.415336416E-05 12 -0.714619123E-04 13 0.711022427E-04 14 -0.644800413E-05 15 0.203340700E-04 16 -0.286502329E-04 17 -0.206036380E-04 18 0.149511487E-05 19 -0.191988531E-04 20 0.388963438E-04 21 0.337613309E-03 22 0.224383481E-04 23 0.278490165E-05 24 0.100377407E-04 25 -0.347770580E-06 26 -0.948348769E-05 27 -0.227358202E-04 28 -0.181547116E-05 29 -0.112045458E-03 30 0.262791040E-04 31 -0.163898501E-04 32 0.172579953E-04 33 -0.320937958E-05 34 0.113488343E-04 35 -0.552913705E-05 36 -0.128918843E-03 37 -0.150189203E-03 38 -0.128918843E-03 39 -0.552913705E-05 40 0.113488343E-04 41 -0.347770580E-06 42 0.172579953E-04 43 -0.163898501E-04 44 0.262791040E-04 45 -0.112045458E-03 46 -0.181547116E-05 47 -0.227358202E-04 48 -0.948348769E-05 49 -0.206036380E-04 50 0.100377407E-04 51 0.278490165E-05 52 0.224383481E-04 53 0.337613309E-03 54 0.388963438E-04 55 -0.191988531E-04 56 0.149511487E-05 57 -0.441857587E-05 58 -0.286502329E-04 59 0.203340700E-04 60 -0.644800413E-05 61 0.711022427E-04 62 -0.714619123E-04 63 0.415336416E-05 64 0.287739137E-04 total 0.172350281E-06 (isppol= 1) Compute the ionic contributions itom itypat polion 1 1 0.666666667E+00 2 1 -0.666666667E+00 3 2 -0.666666667E+00 4 2 0.666666667E+00 5 2 0.666666667E+00 6 2 -0.666666667E+00 total -4.884981308E-14 Summary of the results Electronic Berry phase 1.723502806E-07 Ionic phase -4.884981308E-14 Total phase 1.723502317E-07 Remapping in [-1,1] 1.723502317E-07 Polarization 1.044684047E-09 (a.u. of charge)/bohr^2 Polarization 5.977134856E-08 C/m^2 Computing the polarization (Berry phase) for reciprocal vector: 0.00000 0.12500 0.00000 (in reduced coordinates) 0.00000 0.02226 0.00000 (in cartesian coordinates - atomic units) Number of strings: 64 Number of k points in string: 8 Compute the electronic contribution to polarization istr polberry(istr) 1 0.480024127E-05 2 0.371661376E-04 3 -0.157080983E-04 4 0.282640568E-04 5 -0.168765001E-03 6 0.282640568E-04 7 -0.157080983E-04 8 0.371661376E-04 9 0.584845894E-05 10 0.143609778E-03 11 0.458791619E-04 12 -0.371701021E-03 13 0.523662309E-04 14 0.401475419E-03 15 -0.179379224E-03 16 -0.156920216E-03 17 -0.300126297E-06 18 -0.118638413E-04 19 0.445756052E-04 20 -0.355720605E-04 21 0.351256406E-03 22 0.219503333E-04 23 0.404447844E-04 24 -0.601028568E-05 25 -0.248735827E-05 26 -0.158555352E-04 27 -0.101792376E-04 28 0.855346322E-04 29 -0.949851806E-04 30 -0.998299585E-04 31 0.334185873E-04 32 0.150927734E-04 33 -0.111641128E-05 34 -0.146836667E-04 35 -0.203879555E-03 36 0.353145460E-04 37 -0.104714004E-03 38 0.353145460E-04 39 -0.203879555E-03 40 -0.146836667E-04 41 -0.248735827E-05 42 0.150927734E-04 43 0.334185873E-04 44 -0.998299585E-04 45 -0.949851806E-04 46 0.855346322E-04 47 -0.101792376E-04 48 -0.158555352E-04 49 -0.300126297E-06 50 -0.601028568E-05 51 0.404447844E-04 52 0.219503333E-04 53 0.351256406E-03 54 -0.355720605E-04 55 0.445756052E-04 56 -0.118638413E-04 57 0.584845894E-05 58 -0.156920216E-03 59 -0.179379224E-03 60 0.401475419E-03 61 0.523662309E-04 62 -0.371701021E-03 63 0.458791619E-04 64 0.143609778E-03 total -0.376751312E-06 (isppol= 1) Compute the ionic contributions itom itypat polion 1 1 -0.666666667E+00 2 1 0.666666667E+00 3 2 0.666666667E+00 4 2 -0.666666667E+00 5 2 -0.666666667E+00 6 2 0.666666667E+00 total -4.884981308E-14 Summary of the results Electronic Berry phase -3.767513118E-07 Ionic phase -4.884981308E-14 Total phase -3.767513607E-07 Remapping in [-1,1] -3.767513607E-07 Polarization -2.283641468E-09 (a.u. of charge)/bohr^2 Polarization -1.306580019E-07 C/m^2 Computing the polarization (Berry phase) for reciprocal vector: 0.00000 0.00000 0.12500 (in reduced coordinates) 0.00000 0.00000 0.00491 (in cartesian coordinates - atomic units) Number of strings: 64 Number of k points in string: 8 Compute the electronic contribution to polarization istr polberry(istr) 1 0.584479283E-02 2 0.849352594E-02 3 0.770875039E-02 4 0.558640863E-02 5 0.483378694E-02 6 0.558640863E-02 7 0.770875039E-02 8 0.849352594E-02 9 0.849317596E-02 10 0.875549770E-02 11 0.626030776E-02 12 0.507683279E-02 13 0.507704671E-02 14 0.626026822E-02 15 0.875580053E-02 16 0.849296624E-02 17 0.770880040E-02 18 0.626028269E-02 19 0.515864267E-02 20 0.480268102E-02 21 0.515865384E-02 22 0.626038331E-02 23 0.770888405E-02 24 0.875579519E-02 25 0.558636515E-02 26 0.507703929E-02 27 0.480255046E-02 28 0.480336469E-02 29 0.507709738E-02 30 0.558647368E-02 31 0.626021100E-02 32 0.626024503E-02 33 0.483286740E-02 34 0.507915587E-02 35 0.515859450E-02 36 0.507703924E-02 37 0.483639021E-02 38 0.507703924E-02 39 0.515859450E-02 40 0.507915587E-02 41 0.558636515E-02 42 0.626024503E-02 43 0.626021100E-02 44 0.558647368E-02 45 0.507709738E-02 46 0.480336469E-02 47 0.480255046E-02 48 0.507703929E-02 49 0.770880040E-02 50 0.875579519E-02 51 0.770888405E-02 52 0.626038331E-02 53 0.515865384E-02 54 0.480268102E-02 55 0.515864267E-02 56 0.626028269E-02 57 0.849317596E-02 58 0.849296624E-02 59 0.875580053E-02 60 0.626026822E-02 61 0.507704671E-02 62 0.507683279E-02 63 0.626030776E-02 64 0.875549770E-02 total 0.624114872E-02 (isppol= 1) Compute the ionic contributions itom itypat polion 1 1 -0.500000000E+00 2 1 0.500000000E+00 3 2 0.697011750E-01 4 2 -0.697011750E-01 5 2 0.697011750E-01 6 2 -0.697011750E-01 total -1.554312234E-14 Summary of the results Electronic Berry phase 6.241148719E-03 Ionic phase -1.554312234E-14 Total phase 6.241148719E-03 Remapping in [-1,1] 6.241148719E-03 Polarization 1.714495068E-04 (a.u. of charge)/bohr^2 Polarization 9.809442638E-03 C/m^2 scfcv: Constant unreduced E-field: (a. u.) E: 0.000000000E+00 0.000000000E+00 5.000000000E-04 P: 2.524758247E-09 -2.283641468E-09 1.714495068E-04 ebar: 0.000000000E+00 0.000000000E+00 1.272325067E-02 pbar: 2.056972537E-07 -2.639752280E-07 5.482443735E-02 e: 0.000000000E+00 0.000000000E+00 1.448399718E-03 p: 1.723502317E-07 -3.767513607E-07 6.241148719E-03 (S.I.), that is V/m for E, and C/m^2 for P - E: 0.000000000E+00 0.000000000E+00 2.571103160E+08 P: 1.444534409E-07 -1.306580019E-07 9.809442638E-03 rhotov : is_hybrid_ncpp= F rhotov : n3xccc= 0 ETOT 15 -565.28848391283 -1.677E-08 2.254E-06 7.753E-05 scprqt: = -3.7761706E-01 hartree Anderson (order 2) update: residual square of the potential : 4.3802700739996636E-006 mixing of old trial potentials : 0.31452993000071666 -0.18722342149740140 scfcv_core: previous iteration took 41 [s] ITER STEP NUMBER 16 vtorho : nnsclo_now=1, note that nnsclo,dbl_nnsclo,istep=0 0 16 Total charge density [el/Bohr^3] Maximum= 1.9092E+00 at reduced coord. 0.6667 0.2963 0.4000 Minimum= 8.6591E-04 at reduced coord. 0.6667 0.3333 0.1300 Integrated= 9.2000E+01 Computing the polarization (Berry phase) for reciprocal vector: 0.12500 0.00000 0.00000 (in reduced coordinates) 0.01928 0.01113 0.00000 (in cartesian coordinates - atomic units) Number of strings: 64 Number of k points in string: 8 Compute the electronic contribution to polarization istr polberry(istr) 1 -0.132870265E-04 2 -0.199942180E-04 3 0.863714085E-05 4 0.102521880E-04 5 -0.670347206E-04 6 0.102521880E-04 7 0.863714085E-05 8 -0.199942180E-04 9 -0.164628369E-04 10 0.677248203E-05 11 -0.518310664E-05 12 -0.211547667E-04 13 0.579550132E-04 14 -0.531322270E-05 15 0.108762032E-04 16 -0.333189239E-04 17 -0.240966940E-04 18 -0.109678497E-04 19 -0.224090821E-04 20 0.513599389E-04 21 0.235804426E-03 22 0.324385895E-04 23 -0.377674739E-05 24 -0.530647985E-05 25 -0.152242771E-04 26 -0.184262643E-04 27 -0.230061890E-04 28 0.159263798E-04 29 -0.554829353E-04 30 0.371660304E-04 31 -0.174599089E-04 32 0.115413552E-06 33 -0.128023137E-04 34 -0.721066985E-05 35 -0.145556774E-04 36 -0.825717436E-04 37 -0.834400088E-04 38 -0.825717436E-04 39 -0.145556775E-04 40 -0.721066985E-05 41 -0.152242771E-04 42 0.115413552E-06 43 -0.174599089E-04 44 0.371660304E-04 45 -0.554829353E-04 46 0.159263798E-04 47 -0.230061890E-04 48 -0.184262643E-04 49 -0.240966940E-04 50 -0.530647985E-05 51 -0.377674739E-05 52 0.324385895E-04 53 0.235804426E-03 54 0.513599389E-04 55 -0.224090821E-04 56 -0.109678497E-04 57 -0.164628369E-04 58 -0.333189239E-04 59 0.108762032E-04 60 -0.531322270E-05 61 0.579550132E-04 62 -0.211547667E-04 63 -0.518310664E-05 64 0.677248203E-05 total -0.715619473E-06 (isppol= 1) Compute the ionic contributions itom itypat polion 1 1 0.666666667E+00 2 1 -0.666666667E+00 3 2 -0.666666667E+00 4 2 0.666666667E+00 5 2 0.666666667E+00 6 2 -0.666666667E+00 total -4.884981308E-14 Summary of the results Electronic Berry phase -7.156194732E-07 Ionic phase -4.884981308E-14 Total phase -7.156195221E-07 Remapping in [-1,1] -7.156195221E-07 Polarization -4.337657634E-09 (a.u. of charge)/bohr^2 Polarization -2.481780469E-07 C/m^2 Computing the polarization (Berry phase) for reciprocal vector: 0.00000 0.12500 0.00000 (in reduced coordinates) 0.00000 0.02226 0.00000 (in cartesian coordinates - atomic units) Number of strings: 64 Number of k points in string: 8 Compute the electronic contribution to polarization istr polberry(istr) 1 0.205548784E-04 2 0.310910069E-04 3 -0.395761484E-05 4 -0.676330960E-05 5 -0.107664060E-03 6 -0.676330960E-05 7 -0.395761484E-05 8 0.310910069E-04 9 0.193309823E-04 10 0.954972723E-04 11 0.450299230E-04 12 -0.284409916E-03 13 0.257401209E-04 14 0.266908237E-03 15 -0.126147906E-03 16 -0.792605741E-04 17 0.171237107E-04 18 0.606021731E-05 19 0.453323013E-04 20 -0.345508608E-04 21 0.216059403E-03 22 0.345612331E-05 23 0.394807048E-04 24 0.913195119E-05 25 0.162614280E-04 26 0.119572560E-05 27 0.183557786E-05 28 0.509800864E-04 29 -0.697415875E-04 30 -0.921486648E-04 31 0.345703742E-04 32 0.243068870E-04 33 0.148355267E-04 34 0.360552189E-05 35 -0.139042901E-03 36 -0.137234718E-05 37 -0.929530789E-04 38 -0.137234718E-05 39 -0.139042901E-03 40 0.360552189E-05 41 0.162614280E-04 42 0.243068870E-04 43 0.345703742E-04 44 -0.921486648E-04 45 -0.697415875E-04 46 0.509800864E-04 47 0.183557786E-05 48 0.119572560E-05 49 0.171237107E-04 50 0.913195119E-05 51 0.394807048E-04 52 0.345612330E-05 53 0.216059403E-03 54 -0.345508608E-04 55 0.453323013E-04 56 0.606021731E-05 57 0.193309823E-04 58 -0.792605741E-04 59 -0.126147906E-03 60 0.266908237E-03 61 0.257401209E-04 62 -0.284409916E-03 63 0.450299230E-04 64 0.954972723E-04 total 0.103089080E-05 (isppol= 1) Compute the ionic contributions itom itypat polion 1 1 -0.666666667E+00 2 1 0.666666667E+00 3 2 0.666666667E+00 4 2 -0.666666667E+00 5 2 -0.666666667E+00 6 2 0.666666667E+00 total -4.884981308E-14 Summary of the results Electronic Berry phase 1.030890798E-06 Ionic phase -4.884981308E-14 Total phase 1.030890749E-06 Remapping in [-1,1] 1.030890749E-06 Polarization 6.248643295E-09 (a.u. of charge)/bohr^2 Polarization 3.575146357E-07 C/m^2 Computing the polarization (Berry phase) for reciprocal vector: 0.00000 0.00000 0.12500 (in reduced coordinates) 0.00000 0.00000 0.00491 (in cartesian coordinates - atomic units) Number of strings: 64 Number of k points in string: 8 Compute the electronic contribution to polarization istr polberry(istr) 1 0.584412151E-02 2 0.849289894E-02 3 0.770791638E-02 4 0.558599830E-02 5 0.483305736E-02 6 0.558599830E-02 7 0.770791638E-02 8 0.849289894E-02 9 0.849268867E-02 10 0.875462150E-02 11 0.625994126E-02 12 0.507694800E-02 13 0.507681732E-02 14 0.625991937E-02 15 0.875481330E-02 16 0.849259253E-02 17 0.770794186E-02 18 0.625994414E-02 19 0.515837174E-02 20 0.480230730E-02 21 0.515836460E-02 22 0.626000047E-02 23 0.770799760E-02 24 0.875481862E-02 25 0.558598724E-02 26 0.507682380E-02 27 0.480205793E-02 28 0.480219242E-02 29 0.507683314E-02 30 0.558603109E-02 31 0.625986495E-02 32 0.625989734E-02 33 0.483275829E-02 34 0.507768498E-02 35 0.515828376E-02 36 0.507686110E-02 37 0.483390132E-02 38 0.507686110E-02 39 0.515828376E-02 40 0.507768498E-02 41 0.558598724E-02 42 0.625989734E-02 43 0.625986495E-02 44 0.558603109E-02 45 0.507683314E-02 46 0.480219242E-02 47 0.480205793E-02 48 0.507682380E-02 49 0.770794186E-02 50 0.875481862E-02 51 0.770799760E-02 52 0.626000047E-02 53 0.515836460E-02 54 0.480230730E-02 55 0.515837174E-02 56 0.625994414E-02 57 0.849268867E-02 58 0.849259253E-02 59 0.875481330E-02 60 0.625991937E-02 61 0.507681732E-02 62 0.507694800E-02 63 0.625994126E-02 64 0.875462150E-02 total 0.624060434E-02 (isppol= 1) Compute the ionic contributions itom itypat polion 1 1 -0.500000000E+00 2 1 0.500000000E+00 3 2 0.697011750E-01 4 2 -0.697011750E-01 5 2 0.697011750E-01 6 2 -0.697011750E-01 total -1.554312234E-14 Summary of the results Electronic Berry phase 6.240604341E-03 Ionic phase -1.554312234E-14 Total phase 6.240604341E-03 Remapping in [-1,1] 6.240604341E-03 Polarization 1.714345523E-04 (a.u. of charge)/bohr^2 Polarization 9.808587019E-03 C/m^2 scfcv: Constant unreduced E-field: (a. u.) E: 0.000000000E+00 0.000000000E+00 5.000000000E-04 P: -8.616351493E-09 6.248643295E-09 1.714345523E-04 ebar: 0.000000000E+00 0.000000000E+00 1.272325067E-02 pbar: -7.019918999E-07 7.918806817E-07 5.481965534E-02 e: 0.000000000E+00 0.000000000E+00 1.448399718E-03 p: -7.156195221E-07 1.030890749E-06 6.240604341E-03 (S.I.), that is V/m for E, and C/m^2 for P - E: 0.000000000E+00 0.000000000E+00 2.571103160E+08 P: -4.929824955E-07 3.575146357E-07 9.808587019E-03 rhotov : is_hybrid_ncpp= F rhotov : n3xccc= 0 ETOT 16 -565.28848391614 -3.317E-09 2.254E-06 1.615E-04 scprqt: = -3.7761623E-01 hartree Anderson (order 2) update: residual square of the potential : 5.4422006471463060E-006 mixing of old trial potentials : 0.42534916788857724 0.22105400962713601 scfcv_core: previous iteration took 41 [s] ITER STEP NUMBER 17 vtorho : nnsclo_now=1, note that nnsclo,dbl_nnsclo,istep=0 0 17 Total charge density [el/Bohr^3] Maximum= 1.9092E+00 at reduced coord. 0.2963 0.6296 0.9000 Minimum= 8.6591E-04 at reduced coord. 0.3333 0.6667 0.6300 Integrated= 9.2000E+01 Computing the polarization (Berry phase) for reciprocal vector: 0.12500 0.00000 0.00000 (in reduced coordinates) 0.01928 0.01113 0.00000 (in cartesian coordinates - atomic units) Number of strings: 64 Number of k points in string: 8 Compute the electronic contribution to polarization istr polberry(istr) 1 0.931663419E-06 2 -0.511036484E-05 3 0.137985177E-04 4 -0.723142798E-05 5 -0.606782665E-04 6 -0.723142798E-05 7 0.137985177E-04 8 -0.511036484E-05 9 -0.508602224E-05 10 0.125324219E-04 11 0.480982704E-05 12 -0.362272402E-04 13 0.266319263E-04 14 -0.559430981E-05 15 0.160964465E-04 16 -0.136260591E-04 17 -0.937502392E-05 18 -0.638277357E-06 19 -0.797656180E-05 20 0.245441824E-04 21 0.127475482E-03 22 0.130994807E-04 23 0.548843323E-05 24 0.323045440E-05 25 -0.190217250E-05 26 -0.659382528E-05 27 -0.844023023E-05 28 -0.286376525E-05 29 -0.422439499E-04 30 0.148115424E-04 31 -0.540476453E-05 32 0.712317192E-05 33 -0.556448956E-06 34 0.154715154E-05 35 -0.367354432E-05 36 -0.660335551E-04 37 -0.632454361E-04 38 -0.660335551E-04 39 -0.367354432E-05 40 0.154715154E-05 41 -0.190217250E-05 42 0.712317192E-05 43 -0.540476453E-05 44 0.148115424E-04 45 -0.422439499E-04 46 -0.286376525E-05 47 -0.844023023E-05 48 -0.659382528E-05 49 -0.937502392E-05 50 0.323045440E-05 51 0.548843323E-05 52 0.130994807E-04 53 0.127475482E-03 54 0.245441824E-04 55 -0.797656180E-05 56 -0.638277357E-06 57 -0.508602224E-05 58 -0.136260591E-04 59 0.160964465E-04 60 -0.559430981E-05 61 0.266319263E-04 62 -0.362272402E-04 63 0.480982704E-05 64 0.125324219E-04 total -0.581446885E-06 (isppol= 1) Compute the ionic contributions itom itypat polion 1 1 0.666666667E+00 2 1 -0.666666667E+00 3 2 -0.666666667E+00 4 2 0.666666667E+00 5 2 0.666666667E+00 6 2 -0.666666667E+00 total -4.884981308E-14 Summary of the results Electronic Berry phase -5.814468852E-07 Ionic phase -4.884981308E-14 Total phase -5.814469340E-07 Remapping in [-1,1] -5.814469340E-07 Polarization -3.524383634E-09 (a.u. of charge)/bohr^2 Polarization -2.016467690E-07 C/m^2 Computing the polarization (Berry phase) for reciprocal vector: 0.00000 0.12500 0.00000 (in reduced coordinates) 0.00000 0.02226 0.00000 (in cartesian coordinates - atomic units) Number of strings: 64 Number of k points in string: 8 Compute the electronic contribution to polarization istr polberry(istr) 1 0.192059187E-05 2 0.136335152E-04 3 -0.110540488E-04 4 0.173381244E-04 5 -0.728003995E-04 6 0.173381244E-04 7 -0.110540488E-04 8 0.136335152E-04 9 0.301127167E-05 10 0.591130192E-04 11 0.278857017E-04 12 -0.202506241E-03 13 0.199044428E-04 14 0.228080522E-03 15 -0.100123788E-03 16 -0.633789826E-04 17 0.276346564E-05 18 -0.349448262E-05 19 0.274450099E-04 20 -0.189532970E-04 21 0.134121082E-03 22 0.181188787E-04 23 0.230642684E-04 24 -0.889105958E-06 25 0.132198535E-05 26 -0.684383075E-05 27 -0.820204618E-05 28 0.549850503E-04 29 -0.394121587E-04 30 -0.581114699E-04 31 0.195567795E-04 32 0.969946914E-05 33 0.379333813E-06 34 -0.196632977E-05 35 -0.109304468E-03 36 0.168982231E-04 37 -0.578862738E-04 38 0.168982231E-04 39 -0.109304468E-03 40 -0.196632977E-05 41 0.132198535E-05 42 0.969946914E-05 43 0.195567795E-04 44 -0.581114699E-04 45 -0.394121587E-04 46 0.549850503E-04 47 -0.820204618E-05 48 -0.684383075E-05 49 0.276346564E-05 50 -0.889105959E-06 51 0.230642684E-04 52 0.181188787E-04 53 0.134121082E-03 54 -0.189532970E-04 55 0.274450099E-04 56 -0.349448262E-05 57 0.301127167E-05 58 -0.633789826E-04 59 -0.100123788E-03 60 0.228080522E-03 61 0.199044428E-04 62 -0.202506241E-03 63 0.278857017E-04 64 0.591130192E-04 total -0.359150474E-06 (isppol= 1) Compute the ionic contributions itom itypat polion 1 1 -0.666666667E+00 2 1 0.666666667E+00 3 2 0.666666667E+00 4 2 -0.666666667E+00 5 2 -0.666666667E+00 6 2 0.666666667E+00 total -4.884981308E-14 Summary of the results Electronic Berry phase -3.591504740E-07 Ionic phase -4.884981308E-14 Total phase -3.591505229E-07 Remapping in [-1,1] -3.591505229E-07 Polarization -2.176955713E-09 (a.u. of charge)/bohr^2 Polarization -1.245540019E-07 C/m^2 Computing the polarization (Berry phase) for reciprocal vector: 0.00000 0.00000 0.12500 (in reduced coordinates) 0.00000 0.00000 0.00491 (in cartesian coordinates - atomic units) Number of strings: 64 Number of k points in string: 8 Compute the electronic contribution to polarization istr polberry(istr) 1 0.584431418E-02 2 0.849286258E-02 3 0.770791517E-02 4 0.558621843E-02 5 0.483327730E-02 6 0.558621843E-02 7 0.770791517E-02 8 0.849286258E-02 9 0.849270529E-02 10 0.875446691E-02 11 0.626004785E-02 12 0.507681940E-02 13 0.507689236E-02 14 0.626002977E-02 15 0.875462102E-02 16 0.849259922E-02 17 0.770793821E-02 18 0.626004537E-02 19 0.515843977E-02 20 0.480237124E-02 21 0.515843314E-02 22 0.626008397E-02 23 0.770797253E-02 24 0.875461380E-02 25 0.558620289E-02 26 0.507688484E-02 27 0.480219987E-02 28 0.480260584E-02 29 0.507690829E-02 30 0.558622000E-02 31 0.626000854E-02 32 0.626002305E-02 33 0.483312257E-02 34 0.507732769E-02 35 0.515840181E-02 36 0.507687569E-02 37 0.483386523E-02 38 0.507687569E-02 39 0.515840181E-02 40 0.507732769E-02 41 0.558620289E-02 42 0.626002305E-02 43 0.626000854E-02 44 0.558622000E-02 45 0.507690829E-02 46 0.480260584E-02 47 0.480219987E-02 48 0.507688484E-02 49 0.770793821E-02 50 0.875461380E-02 51 0.770797253E-02 52 0.626008397E-02 53 0.515843314E-02 54 0.480237124E-02 55 0.515843977E-02 56 0.626004537E-02 57 0.849270529E-02 58 0.849259922E-02 59 0.875462102E-02 60 0.626002977E-02 61 0.507689236E-02 62 0.507681940E-02 63 0.626004785E-02 64 0.875446691E-02 total 0.624065701E-02 (isppol= 1) Compute the ionic contributions itom itypat polion 1 1 -0.500000000E+00 2 1 0.500000000E+00 3 2 0.697011750E-01 4 2 -0.697011750E-01 5 2 0.697011750E-01 6 2 -0.697011750E-01 total -1.554312234E-14 Summary of the results Electronic Berry phase 6.240657006E-03 Ionic phase -1.554312234E-14 Total phase 6.240657006E-03 Remapping in [-1,1] 6.240657006E-03 Polarization 1.714359990E-04 (a.u. of charge)/bohr^2 Polarization 9.808669793E-03 C/m^2 scfcv: Constant unreduced E-field: (a. u.) E: 0.000000000E+00 0.000000000E+00 5.000000000E-04 P: -2.812741713E-09 -2.176955713E-09 1.714359990E-04 ebar: 0.000000000E+00 0.000000000E+00 1.272325067E-02 pbar: -2.291598597E-07 -3.901925810E-08 5.482011796E-02 e: 0.000000000E+00 0.000000000E+00 1.448399718E-03 p: -5.814469340E-07 -3.591505229E-07 6.240657006E-03 (S.I.), that is V/m for E, and C/m^2 for P - E: 0.000000000E+00 0.000000000E+00 2.571103160E+08 P: -1.609303462E-07 -1.245540019E-07 9.808669793E-03 rhotov : is_hybrid_ncpp= F rhotov : n3xccc= 0 ETOT 17 -565.28848392970 -1.356E-08 2.254E-06 1.430E-05 scprqt: = -3.7761640E-01 hartree Anderson (order 2) update: residual square of the potential : 6.8812257911827320E-007 mixing of old trial potentials : 0.20379664947238288 -4.4444485287744168E-002 scfcv_core: previous iteration took 41 [s] ITER STEP NUMBER 18 vtorho : nnsclo_now=1, note that nnsclo,dbl_nnsclo,istep=0 0 18 Total charge density [el/Bohr^3] Maximum= 1.9092E+00 at reduced coord. 0.2963 0.6667 0.9000 Minimum= 8.6591E-04 at reduced coord. 0.6667 0.3333 0.1300 Integrated= 9.2000E+01 Computing the polarization (Berry phase) for reciprocal vector: 0.12500 0.00000 0.00000 (in reduced coordinates) 0.01928 0.01113 0.00000 (in cartesian coordinates - atomic units) Number of strings: 64 Number of k points in string: 8 Compute the electronic contribution to polarization istr polberry(istr) 1 -0.227114683E-05 2 -0.562856532E-05 3 0.110611983E-04 4 -0.257922719E-05 5 -0.333154341E-04 6 -0.257922719E-05 7 0.110611983E-04 8 -0.562856532E-05 9 -0.538476722E-05 10 0.598243412E-05 11 0.344085181E-05 12 -0.168842009E-04 13 0.167173979E-04 14 -0.947379658E-05 15 0.134478338E-04 16 -0.105239413E-04 17 -0.833252350E-05 18 -0.152304968E-05 19 -0.594086055E-05 20 0.230419996E-04 21 0.828787267E-04 22 0.108734614E-04 23 0.464360168E-05 24 0.846482734E-06 25 -0.398072172E-05 26 -0.542496584E-05 27 -0.511517763E-05 28 0.255547495E-07 29 -0.259292689E-04 30 0.128782295E-04 31 -0.312823008E-05 32 0.369104665E-05 33 -0.462853156E-05 34 0.309663123E-07 35 -0.116777036E-05 36 -0.485357519E-04 37 -0.406324991E-04 38 -0.485357519E-04 39 -0.116777036E-05 40 0.309663132E-07 41 -0.398072172E-05 42 0.369104665E-05 43 -0.312823008E-05 44 0.128782295E-04 45 -0.259292689E-04 46 0.255547494E-07 47 -0.511517763E-05 48 -0.542496584E-05 49 -0.833252350E-05 50 0.846482734E-06 51 0.464360168E-05 52 0.108734614E-04 53 0.828787267E-04 54 0.230419996E-04 55 -0.594086055E-05 56 -0.152304968E-05 57 -0.538476722E-05 58 -0.105239413E-04 59 0.134478338E-04 60 -0.947379658E-05 61 0.167173979E-04 62 -0.168842009E-04 63 0.344085181E-05 64 0.598243412E-05 total -0.325526224E-06 (isppol= 1) Compute the ionic contributions itom itypat polion 1 1 0.666666667E+00 2 1 -0.666666667E+00 3 2 -0.666666667E+00 4 2 0.666666667E+00 5 2 0.666666667E+00 6 2 -0.666666667E+00 total -4.884981308E-14 Summary of the results Electronic Berry phase -3.255262245E-07 Ionic phase -4.884981308E-14 Total phase -3.255262733E-07 Remapping in [-1,1] -3.255262733E-07 Polarization -1.973145618E-09 (a.u. of charge)/bohr^2 Polarization -1.128930559E-07 C/m^2 Computing the polarization (Berry phase) for reciprocal vector: 0.00000 0.12500 0.00000 (in reduced coordinates) 0.00000 0.02226 0.00000 (in cartesian coordinates - atomic units) Number of strings: 64 Number of k points in string: 8 Compute the electronic contribution to polarization istr polberry(istr) 1 0.375468962E-05 2 0.836376467E-05 3 -0.852009723E-05 4 0.467485890E-05 5 -0.402149498E-04 6 0.467485890E-05 7 -0.852009723E-05 8 0.836376467E-05 9 0.447567755E-05 10 0.349868660E-04 11 0.217463617E-04 12 -0.147589966E-03 13 0.139785755E-04 14 0.156954638E-03 15 -0.726246711E-04 16 -0.338267408E-04 17 0.430081845E-05 18 -0.248386454E-06 19 0.214905956E-04 20 -0.119852215E-04 21 0.858888160E-04 22 0.123281896E-04 23 0.175024314E-04 24 0.884171002E-06 25 0.328157900E-05 26 -0.361092597E-05 27 -0.579029803E-05 28 0.401837371E-04 29 -0.229377386E-04 30 -0.459431062E-04 31 0.148661541E-04 32 0.824661556E-05 33 0.453067549E-05 34 -0.781450089E-06 35 -0.787962512E-04 36 0.594600334E-05 37 -0.365446571E-04 38 0.594600334E-05 39 -0.787962512E-04 40 -0.781450089E-06 41 0.328157900E-05 42 0.824661556E-05 43 0.148661541E-04 44 -0.459431062E-04 45 -0.229377386E-04 46 0.401837371E-04 47 -0.579029803E-05 48 -0.361092597E-05 49 0.430081845E-05 50 0.884171003E-06 51 0.175024314E-04 52 0.123281896E-04 53 0.858888160E-04 54 -0.119852215E-04 55 0.214905956E-04 56 -0.248386455E-06 57 0.447567755E-05 58 -0.338267408E-04 59 -0.726246711E-04 60 0.156954638E-03 61 0.139785755E-04 62 -0.147589966E-03 63 0.217463617E-04 64 0.349868660E-04 total -0.212253767E-06 (isppol= 1) Compute the ionic contributions itom itypat polion 1 1 -0.666666667E+00 2 1 0.666666667E+00 3 2 0.666666667E+00 4 2 -0.666666667E+00 5 2 -0.666666667E+00 6 2 0.666666667E+00 total -4.884981308E-14 Summary of the results Electronic Berry phase -2.122537665E-07 Ionic phase -4.884981308E-14 Total phase -2.122538154E-07 Remapping in [-1,1] -2.122538154E-07 Polarization -1.286555710E-09 (a.u. of charge)/bohr^2 Polarization -7.360997809E-08 C/m^2 Computing the polarization (Berry phase) for reciprocal vector: 0.00000 0.00000 0.12500 (in reduced coordinates) 0.00000 0.00000 0.00491 (in cartesian coordinates - atomic units) Number of strings: 64 Number of k points in string: 8 Compute the electronic contribution to polarization istr polberry(istr) 1 0.584409517E-02 2 0.849248884E-02 3 0.770749542E-02 4 0.558595504E-02 5 0.483303955E-02 6 0.558595504E-02 7 0.770749542E-02 8 0.849248884E-02 9 0.849240638E-02 10 0.875395077E-02 11 0.625979350E-02 12 0.507676327E-02 13 0.507671524E-02 14 0.625978789E-02 15 0.875402526E-02 16 0.849236620E-02 17 0.770750283E-02 18 0.625979513E-02 19 0.515822646E-02 20 0.480212683E-02 21 0.515821795E-02 22 0.625981680E-02 23 0.770752416E-02 24 0.875402387E-02 25 0.558594499E-02 26 0.507671681E-02 27 0.480194356E-02 28 0.480192804E-02 29 0.507671794E-02 30 0.558596465E-02 31 0.625976563E-02 32 0.625977985E-02 33 0.483299475E-02 34 0.507706874E-02 35 0.515817979E-02 36 0.507672424E-02 37 0.483317862E-02 38 0.507672424E-02 39 0.515817979E-02 40 0.507706874E-02 41 0.558594499E-02 42 0.625977985E-02 43 0.625976563E-02 44 0.558596465E-02 45 0.507671794E-02 46 0.480192804E-02 47 0.480194356E-02 48 0.507671681E-02 49 0.770750283E-02 50 0.875402387E-02 51 0.770752416E-02 52 0.625981680E-02 53 0.515821795E-02 54 0.480212683E-02 55 0.515822646E-02 56 0.625979513E-02 57 0.849240638E-02 58 0.849236620E-02 59 0.875402526E-02 60 0.625978789E-02 61 0.507671524E-02 62 0.507676327E-02 63 0.625979350E-02 64 0.875395077E-02 total 0.624035532E-02 (isppol= 1) Compute the ionic contributions itom itypat polion 1 1 -0.500000000E+00 2 1 0.500000000E+00 3 2 0.697011750E-01 4 2 -0.697011750E-01 5 2 0.697011750E-01 6 2 -0.697011750E-01 total -1.554312234E-14 Summary of the results Electronic Berry phase 6.240355316E-03 Ionic phase -1.554312234E-14 Total phase 6.240355316E-03 Remapping in [-1,1] 6.240355316E-03 Polarization 1.714277114E-04 (a.u. of charge)/bohr^2 Polarization 9.808195617E-03 C/m^2 scfcv: Constant unreduced E-field: (a. u.) E: 0.000000000E+00 0.000000000E+00 5.000000000E-04 P: -1.535599022E-09 -1.286555710E-09 1.714277114E-04 ebar: 0.000000000E+00 0.000000000E+00 1.272325067E-02 pbar: -1.251084146E-07 -2.822114062E-08 5.481746782E-02 e: 0.000000000E+00 0.000000000E+00 1.448399718E-03 p: -3.255262733E-07 -2.122538154E-07 6.240355316E-03 (S.I.), that is V/m for E, and C/m^2 for P - E: 0.000000000E+00 0.000000000E+00 2.571103160E+08 P: -8.785893179E-08 -7.360997809E-08 9.808195617E-03 rhotov : is_hybrid_ncpp= F rhotov : n3xccc= 0 ETOT 18 -565.28848393105 -1.348E-09 2.254E-06 2.183E-05 scprqt: = -3.7761625E-01 hartree Anderson (order 2) update: residual square of the potential : 3.1274513361856986E-007 mixing of old trial potentials : 0.37157716857470069 9.3252347903896263E-002 scfcv_core: previous iteration took 41 [s] ITER STEP NUMBER 19 vtorho : nnsclo_now=1, note that nnsclo,dbl_nnsclo,istep=0 0 19 Total charge density [el/Bohr^3] Maximum= 1.9092E+00 at reduced coord. 0.2963 0.6296 0.9000 Minimum= 8.6591E-04 at reduced coord. 0.6667 0.3333 0.1300 Integrated= 9.2000E+01 Computing the polarization (Berry phase) for reciprocal vector: 0.12500 0.00000 0.00000 (in reduced coordinates) 0.01928 0.01113 0.00000 (in cartesian coordinates - atomic units) Number of strings: 64 Number of k points in string: 8 Compute the electronic contribution to polarization istr polberry(istr) 1 -0.180346767E-05 2 -0.315334822E-05 3 0.828430324E-05 4 -0.281743628E-05 5 -0.261717404E-04 6 -0.281743628E-05 7 0.828430324E-05 8 -0.315334822E-05 9 -0.327050168E-05 10 0.446011673E-05 11 0.317081514E-05 12 -0.168948923E-04 13 0.810239674E-05 14 -0.431547860E-06 15 0.107890450E-04 16 -0.687217993E-05 17 -0.407243238E-05 18 -0.797728905E-06 19 -0.359544465E-05 20 0.162439496E-04 21 0.475788346E-04 22 0.930824218E-05 23 0.446507226E-05 24 0.509579775E-06 25 -0.251446120E-05 26 -0.390224601E-05 27 -0.305784220E-05 28 -0.580428067E-06 29 -0.170839065E-04 30 0.943392038E-05 31 -0.170310840E-05 32 0.244640919E-05 33 -0.311377240E-05 34 -0.106060419E-05 35 0.354950695E-06 36 -0.336135651E-04 37 -0.288517791E-04 38 -0.336135651E-04 39 0.354950695E-06 40 -0.106060419E-05 41 -0.251446120E-05 42 0.244640919E-05 43 -0.170310840E-05 44 0.943392038E-05 45 -0.170839065E-04 46 -0.580428067E-06 47 -0.305784220E-05 48 -0.390224601E-05 49 -0.407243238E-05 50 0.509579775E-06 51 0.446507226E-05 52 0.930824218E-05 53 0.475788346E-04 54 0.162439496E-04 55 -0.359544465E-05 56 -0.797728905E-06 57 -0.327050168E-05 58 -0.687217993E-05 59 0.107890450E-04 60 -0.431547860E-06 61 0.810239674E-05 62 -0.168948923E-04 63 0.317081514E-05 64 0.446011673E-05 total -0.320138063E-06 (isppol= 1) Compute the ionic contributions itom itypat polion 1 1 0.666666667E+00 2 1 -0.666666667E+00 3 2 -0.666666667E+00 4 2 0.666666667E+00 5 2 0.666666667E+00 6 2 -0.666666667E+00 total -4.884981308E-14 Summary of the results Electronic Berry phase -3.201380627E-07 Ionic phase -4.884981308E-14 Total phase -3.201381116E-07 Remapping in [-1,1] -3.201381116E-07 Polarization -1.940485804E-09 (a.u. of charge)/bohr^2 Polarization -1.110244324E-07 C/m^2 Computing the polarization (Berry phase) for reciprocal vector: 0.00000 0.12500 0.00000 (in reduced coordinates) 0.00000 0.02226 0.00000 (in cartesian coordinates - atomic units) Number of strings: 64 Number of k points in string: 8 Compute the electronic contribution to polarization istr polberry(istr) 1 0.250875453E-05 2 0.591419795E-05 3 -0.662873836E-05 4 0.757920090E-05 5 -0.281492671E-04 6 0.757920090E-05 7 -0.662873836E-05 8 0.591419795E-05 9 0.258556645E-05 10 0.246996999E-04 11 0.166766325E-04 12 -0.112241851E-03 13 0.934527261E-05 14 0.125151612E-03 15 -0.537126445E-04 16 -0.241812205E-04 17 0.249917990E-05 18 -0.216072634E-06 19 0.166269757E-04 20 -0.122208344E-04 21 0.532128417E-04 22 0.101891904E-04 23 0.132581193E-04 24 0.846317012E-06 25 0.207888992E-05 26 -0.213491013E-05 27 -0.542042854E-05 28 0.320127677E-04 29 -0.144124302E-04 30 -0.353307587E-04 31 0.117444540E-04 32 0.561478963E-05 33 0.355365985E-05 34 -0.505117673E-06 35 -0.590858918E-04 36 0.763250700E-05 37 -0.235704023E-04 38 0.763250700E-05 39 -0.590858918E-04 40 -0.505117672E-06 41 0.207888992E-05 42 0.561478963E-05 43 0.117444540E-04 44 -0.353307587E-04 45 -0.144124302E-04 46 0.320127677E-04 47 -0.542042854E-05 48 -0.213491013E-05 49 0.249917990E-05 50 0.846317012E-06 51 0.132581193E-04 52 0.101891904E-04 53 0.532128417E-04 54 -0.122208344E-04 55 0.166269757E-04 56 -0.216072634E-06 57 0.258556646E-05 58 -0.241812205E-04 59 -0.537126445E-04 60 0.125151612E-03 61 0.934527261E-05 62 -0.112241851E-03 63 0.166766325E-04 64 0.246996999E-04 total -0.391034812E-07 (isppol= 1) Compute the ionic contributions itom itypat polion 1 1 -0.666666667E+00 2 1 0.666666667E+00 3 2 0.666666667E+00 4 2 -0.666666667E+00 5 2 -0.666666667E+00 6 2 0.666666667E+00 total -4.884981308E-14 Summary of the results Electronic Berry phase -3.910348115E-08 Ionic phase -4.884981308E-14 Total phase -3.910353000E-08 Remapping in [-1,1] -3.910353000E-08 Polarization -2.370222167E-10 (a.u. of charge)/bohr^2 Polarization -1.356116959E-08 C/m^2 Computing the polarization (Berry phase) for reciprocal vector: 0.00000 0.00000 0.12500 (in reduced coordinates) 0.00000 0.00000 0.00491 (in cartesian coordinates - atomic units) Number of strings: 64 Number of k points in string: 8 Compute the electronic contribution to polarization istr polberry(istr) 1 0.584403194E-02 2 0.849240666E-02 3 0.770737696E-02 4 0.558588903E-02 5 0.483304397E-02 6 0.558588903E-02 7 0.770737696E-02 8 0.849240666E-02 9 0.849235289E-02 10 0.875384652E-02 11 0.625978514E-02 12 0.507670713E-02 13 0.507672206E-02 14 0.625977835E-02 15 0.875391460E-02 16 0.849231664E-02 17 0.770738535E-02 18 0.625978370E-02 19 0.515823940E-02 20 0.480210870E-02 21 0.515823221E-02 22 0.625979790E-02 23 0.770739523E-02 24 0.875390844E-02 25 0.558588860E-02 26 0.507672143E-02 27 0.480198677E-02 28 0.480221410E-02 29 0.507672899E-02 30 0.558589191E-02 31 0.625976831E-02 32 0.625977632E-02 33 0.483299493E-02 34 0.507679713E-02 35 0.515821552E-02 36 0.507672150E-02 37 0.483323878E-02 38 0.507672150E-02 39 0.515821552E-02 40 0.507679713E-02 41 0.558588860E-02 42 0.625977632E-02 43 0.625976831E-02 44 0.558589191E-02 45 0.507672899E-02 46 0.480221410E-02 47 0.480198677E-02 48 0.507672143E-02 49 0.770738535E-02 50 0.875390844E-02 51 0.770739523E-02 52 0.625979790E-02 53 0.515823221E-02 54 0.480210870E-02 55 0.515823940E-02 56 0.625978370E-02 57 0.849235289E-02 58 0.849231664E-02 59 0.875391460E-02 60 0.625977835E-02 61 0.507672206E-02 62 0.507670713E-02 63 0.625978514E-02 64 0.875384652E-02 total 0.624032226E-02 (isppol= 1) Compute the ionic contributions itom itypat polion 1 1 -0.500000000E+00 2 1 0.500000000E+00 3 2 0.697011750E-01 4 2 -0.697011750E-01 5 2 0.697011750E-01 6 2 -0.697011750E-01 total -1.554312234E-14 Summary of the results Electronic Berry phase 6.240322259E-03 Ionic phase -1.554312234E-14 Total phase 6.240322259E-03 Remapping in [-1,1] 6.240322259E-03 Polarization 1.714268033E-04 (a.u. of charge)/bohr^2 Polarization 9.808143660E-03 C/m^2 scfcv: Constant unreduced E-field: (a. u.) E: 0.000000000E+00 0.000000000E+00 5.000000000E-04 P: -2.103835162E-09 -2.370222167E-10 1.714268033E-04 ebar: 0.000000000E+00 0.000000000E+00 1.272325067E-02 pbar: -1.714037831E-07 6.897834508E-08 5.481717743E-02 e: 0.000000000E+00 0.000000000E+00 1.448399718E-03 p: -3.201381116E-07 -3.910353000E-08 6.240322259E-03 (S.I.), that is V/m for E, and C/m^2 for P - E: 0.000000000E+00 0.000000000E+00 2.571103160E+08 P: -1.203704270E-07 -1.356116959E-08 9.808143660E-03 rhotov : is_hybrid_ncpp= F rhotov : n3xccc= 0 ETOT 19 -565.28848393206 -1.009E-09 2.254E-06 1.070E-05 scprqt: = -3.7761609E-01 hartree Anderson (order 2) update: residual square of the potential : 1.4630377955481254E-007 mixing of old trial potentials : 0.37085506310725835 -0.19576962872402723 scfcv_core: previous iteration took 40 [s] ITER STEP NUMBER 20 vtorho : nnsclo_now=1, note that nnsclo,dbl_nnsclo,istep=0 0 20 Total charge density [el/Bohr^3] Maximum= 1.9092E+00 at reduced coord. 0.3333 0.6296 0.9000 Minimum= 8.6591E-04 at reduced coord. 0.6667 0.3333 0.1300 Integrated= 9.2000E+01 Computing the polarization (Berry phase) for reciprocal vector: 0.12500 0.00000 0.00000 (in reduced coordinates) 0.01928 0.01113 0.00000 (in cartesian coordinates - atomic units) Number of strings: 64 Number of k points in string: 8 Compute the electronic contribution to polarization istr polberry(istr) 1 -0.930217028E-06 2 -0.248586569E-05 3 0.653113074E-05 4 -0.181506791E-05 5 -0.152944262E-04 6 -0.181506791E-05 7 0.653113074E-05 8 -0.248586569E-05 9 -0.262187457E-05 10 0.260255870E-05 11 0.225282978E-05 12 -0.816330704E-05 13 0.476714610E-05 14 -0.472541467E-05 15 0.851329639E-05 16 -0.423798064E-05 17 -0.332739244E-05 18 -0.569582935E-06 19 -0.274372360E-05 20 0.134938964E-04 21 0.302113197E-04 22 0.628776135E-05 23 0.331463865E-05 24 0.322078031E-06 25 -0.158875265E-05 26 -0.272107595E-05 27 -0.175283332E-05 28 -0.511791072E-06 29 -0.108478091E-04 30 0.704138589E-05 31 -0.102215420E-05 32 0.179693421E-05 33 -0.150870937E-05 34 0.283692698E-07 35 0.117302707E-05 36 -0.272099575E-04 37 -0.191408292E-04 38 -0.272099575E-04 39 0.117302707E-05 40 0.283692695E-07 41 -0.158875265E-05 42 0.179693421E-05 43 -0.102215420E-05 44 0.704138589E-05 45 -0.108478091E-04 46 -0.511791072E-06 47 -0.175283332E-05 48 -0.272107595E-05 49 -0.332739244E-05 50 0.322078031E-06 51 0.331463865E-05 52 0.628776135E-05 53 0.302113197E-04 54 0.134938964E-04 55 -0.274372360E-05 56 -0.569582935E-06 57 -0.262187457E-05 58 -0.423798064E-05 59 0.851329639E-05 60 -0.472541467E-05 61 0.476714610E-05 62 -0.816330704E-05 63 0.225282978E-05 64 0.260255870E-05 total -0.201415684E-06 (isppol= 1) Compute the ionic contributions itom itypat polion 1 1 0.666666667E+00 2 1 -0.666666667E+00 3 2 -0.666666667E+00 4 2 0.666666667E+00 5 2 0.666666667E+00 6 2 -0.666666667E+00 total -4.884981308E-14 Summary of the results Electronic Berry phase -2.014156841E-07 Ionic phase -4.884981308E-14 Total phase -2.014157329E-07 Remapping in [-1,1] -2.014157329E-07 Polarization -1.220861735E-09 (a.u. of charge)/bohr^2 Polarization -6.985131299E-08 C/m^2 Computing the polarization (Berry phase) for reciprocal vector: 0.00000 0.12500 0.00000 (in reduced coordinates) 0.00000 0.02226 0.00000 (in cartesian coordinates - atomic units) Number of strings: 64 Number of k points in string: 8 Compute the electronic contribution to polarization istr polberry(istr) 1 0.161479650E-05 2 0.295834189E-05 3 -0.529367845E-05 4 0.264298193E-05 5 -0.159516888E-04 6 0.264298193E-05 7 -0.529367845E-05 8 0.295834189E-05 9 0.184321811E-05 10 0.137833383E-04 11 0.128528818E-04 12 -0.799913380E-04 13 0.661521852E-05 14 0.871077590E-04 15 -0.390330538E-04 16 -0.131963150E-04 17 0.180792854E-05 18 0.633726651E-07 19 0.125310361E-04 20 -0.689496114E-05 21 0.341307073E-04 22 0.782153256E-05 23 0.100018874E-04 24 0.503291229E-06 25 0.159667108E-05 26 -0.173591913E-05 27 -0.403698695E-05 28 0.240318079E-04 29 -0.780988296E-05 30 -0.267874423E-04 31 0.871927489E-05 32 0.394487103E-05 33 0.140455715E-05 34 -0.921089803E-06 35 -0.430960118E-04 36 0.449180887E-05 37 -0.134646775E-04 38 0.449180888E-05 39 -0.430960118E-04 40 -0.921089808E-06 41 0.159667108E-05 42 0.394487103E-05 43 0.871927489E-05 44 -0.267874423E-04 45 -0.780988296E-05 46 0.240318079E-04 47 -0.403698695E-05 48 -0.173591913E-05 49 0.180792854E-05 50 0.503291229E-06 51 0.100018874E-04 52 0.782153256E-05 53 0.341307073E-04 54 -0.689496114E-05 55 0.125310361E-04 56 0.633726649E-07 57 0.184321811E-05 58 -0.131963150E-04 59 -0.390330538E-04 60 0.871077590E-04 61 0.661521852E-05 62 -0.799913380E-04 63 0.128528818E-04 64 0.137833383E-04 total -0.142101764E-06 (isppol= 1) Compute the ionic contributions itom itypat polion 1 1 -0.666666667E+00 2 1 0.666666667E+00 3 2 0.666666667E+00 4 2 -0.666666667E+00 5 2 -0.666666667E+00 6 2 0.666666667E+00 total -4.884981308E-14 Summary of the results Electronic Berry phase -1.421017643E-07 Ionic phase -4.884981308E-14 Total phase -1.421018131E-07 Remapping in [-1,1] -1.421018131E-07 Polarization -8.613362206E-10 (a.u. of charge)/bohr^2 Polarization -4.928114642E-08 C/m^2 Computing the polarization (Berry phase) for reciprocal vector: 0.00000 0.00000 0.12500 (in reduced coordinates) 0.00000 0.00000 0.00491 (in cartesian coordinates - atomic units) Number of strings: 64 Number of k points in string: 8 Compute the electronic contribution to polarization istr polberry(istr) 1 0.584402907E-02 2 0.849229166E-02 3 0.770728659E-02 4 0.558588782E-02 5 0.483301907E-02 6 0.558588782E-02 7 0.770728659E-02 8 0.849229166E-02 9 0.849226348E-02 10 0.875368723E-02 11 0.625972044E-02 12 0.507669843E-02 13 0.507667636E-02 14 0.625971768E-02 15 0.875371514E-02 16 0.849225001E-02 17 0.770729008E-02 18 0.625971946E-02 19 0.515817230E-02 20 0.480204595E-02 21 0.515816707E-02 22 0.625972936E-02 23 0.770729915E-02 24 0.875371136E-02 25 0.558588003E-02 26 0.507667833E-02 27 0.480192871E-02 28 0.480188766E-02 29 0.507667835E-02 30 0.558589240E-02 31 0.625970877E-02 32 0.625971505E-02 33 0.483302331E-02 34 0.507685674E-02 35 0.515815112E-02 36 0.507668128E-02 37 0.483303634E-02 38 0.507668128E-02 39 0.515815112E-02 40 0.507685674E-02 41 0.558588003E-02 42 0.625971505E-02 43 0.625970877E-02 44 0.558589240E-02 45 0.507667835E-02 46 0.480188766E-02 47 0.480192871E-02 48 0.507667833E-02 49 0.770729008E-02 50 0.875371136E-02 51 0.770729915E-02 52 0.625972936E-02 53 0.515816707E-02 54 0.480204595E-02 55 0.515817230E-02 56 0.625971946E-02 57 0.849226348E-02 58 0.849225001E-02 59 0.875371514E-02 60 0.625971768E-02 61 0.507667636E-02 62 0.507669843E-02 63 0.625972044E-02 64 0.875368723E-02 total 0.624024818E-02 (isppol= 1) Compute the ionic contributions itom itypat polion 1 1 -0.500000000E+00 2 1 0.500000000E+00 3 2 0.697011750E-01 4 2 -0.697011750E-01 5 2 0.697011750E-01 6 2 -0.697011750E-01 total -1.554312234E-14 Summary of the results Electronic Berry phase 6.240248183E-03 Ionic phase -1.554312234E-14 Total phase 6.240248183E-03 Remapping in [-1,1] 6.240248183E-03 Polarization 1.714247683E-04 (a.u. of charge)/bohr^2 Polarization 9.808027232E-03 C/m^2 scfcv: Constant unreduced E-field: (a. u.) E: 0.000000000E+00 0.000000000E+00 5.000000000E-04 P: -9.124370043E-10 -8.613362206E-10 1.714247683E-04 ebar: 0.000000000E+00 0.000000000E+00 1.272325067E-02 pbar: -7.433812173E-08 -2.360412952E-08 5.481652672E-02 e: 0.000000000E+00 0.000000000E+00 1.448399718E-03 p: -2.014157329E-07 -1.421018131E-07 6.240248183E-03 (S.I.), that is V/m for E, and C/m^2 for P - E: 0.000000000E+00 0.000000000E+00 2.571103160E+08 P: -5.220486556E-08 -4.928114642E-08 9.808027232E-03 rhotov : is_hybrid_ncpp= F rhotov : n3xccc= 0 ETOT 20 -565.28848393240 -3.403E-10 2.254E-06 6.466E-06 scprqt: = -3.7761609E-01 hartree Anderson (order 2) update: residual square of the potential : 8.3714944512202717E-008 mixing of old trial potentials : 0.25682840226618359 -0.15521610038309994 scfcv_core: previous iteration took 40 [s] ITER STEP NUMBER 21 vtorho : nnsclo_now=1, note that nnsclo,dbl_nnsclo,istep=0 0 21 Total charge density [el/Bohr^3] Maximum= 1.9092E+00 at reduced coord. 0.7037 0.3704 0.4000 Minimum= 8.6591E-04 at reduced coord. 0.6667 0.3333 0.1300 Integrated= 9.2000E+01 Computing the polarization (Berry phase) for reciprocal vector: 0.12500 0.00000 0.00000 (in reduced coordinates) 0.01928 0.01113 0.00000 (in cartesian coordinates - atomic units) Number of strings: 64 Number of k points in string: 8 Compute the electronic contribution to polarization istr polberry(istr) 1 -0.382663058E-05 2 -0.404743950E-05 3 0.431752287E-05 4 0.824596053E-06 5 -0.905136983E-05 6 0.824596053E-06 7 0.431752287E-05 8 -0.404743950E-05 9 -0.474310826E-05 10 -0.584274837E-06 11 0.142123482E-05 12 -0.607868805E-05 13 0.434852883E-05 14 0.310208101E-05 15 0.605520279E-05 16 -0.533862985E-05 17 -0.470884486E-05 18 -0.247832806E-05 19 -0.237213215E-05 20 0.120079541E-04 21 0.197737186E-04 22 0.808314104E-05 23 0.223495771E-05 24 -0.200628792E-05 25 -0.402755932E-05 26 -0.396040022E-05 27 -0.171638062E-05 28 0.220968187E-05 29 -0.499617928E-05 30 0.748152193E-05 31 -0.124623308E-05 32 -0.877336327E-06 33 -0.370754939E-05 34 -0.249513240E-05 35 -0.253170138E-06 36 -0.149245920E-04 37 -0.104519217E-04 38 -0.149245920E-04 39 -0.253170138E-06 40 -0.249513240E-05 41 -0.402755932E-05 42 -0.877336327E-06 43 -0.124623308E-05 44 0.748152193E-05 45 -0.499617928E-05 46 0.220968187E-05 47 -0.171638062E-05 48 -0.396040022E-05 49 -0.470884486E-05 50 -0.200628792E-05 51 0.223495771E-05 52 0.808314104E-05 53 0.197737186E-04 54 0.120079541E-04 55 -0.237213215E-05 56 -0.247832806E-05 57 -0.474310826E-05 58 -0.533862985E-05 59 0.605520279E-05 60 0.310208101E-05 61 0.434852883E-05 62 -0.607868805E-05 63 0.142123482E-05 64 -0.584274837E-06 total -0.266040968E-06 (isppol= 1) Compute the ionic contributions itom itypat polion 1 1 0.666666667E+00 2 1 -0.666666667E+00 3 2 -0.666666667E+00 4 2 0.666666667E+00 5 2 0.666666667E+00 6 2 -0.666666667E+00 total -4.884981308E-14 Summary of the results Electronic Berry phase -2.660409683E-07 Ionic phase -4.884981308E-14 Total phase -2.660410172E-07 Remapping in [-1,1] -2.660410172E-07 Polarization -1.612581565E-09 (a.u. of charge)/bohr^2 Polarization -9.226346963E-08 C/m^2 Computing the polarization (Berry phase) for reciprocal vector: 0.00000 0.12500 0.00000 (in reduced coordinates) 0.00000 0.02226 0.00000 (in cartesian coordinates - atomic units) Number of strings: 64 Number of k points in string: 8 Compute the electronic contribution to polarization istr polberry(istr) 1 0.423940978E-05 2 0.448577096E-05 3 -0.366650764E-05 4 0.767036427E-06 5 -0.135255833E-04 6 0.767036427E-06 7 -0.366650764E-05 8 0.448577096E-05 9 0.440390802E-05 10 0.120798240E-04 11 0.101768297E-04 12 -0.645275178E-04 13 0.209767360E-05 14 0.660028390E-04 15 -0.281575613E-04 16 -0.712719798E-05 17 0.423223806E-05 18 0.226189718E-05 19 0.100867889E-04 20 -0.984799749E-05 21 0.194495270E-04 22 0.310145001E-05 23 0.813747854E-05 24 0.268148812E-05 25 0.417488152E-05 26 0.126562596E-05 27 -0.297072844E-05 28 0.166094716E-04 29 -0.726069623E-05 30 -0.235786368E-04 31 0.751139557E-05 32 0.482957852E-05 33 0.392050660E-05 34 0.287561616E-05 35 -0.303777761E-04 36 0.156460277E-05 37 -0.127935354E-04 38 0.156460277E-05 39 -0.303777761E-04 40 0.287561616E-05 41 0.417488152E-05 42 0.482957852E-05 43 0.751139557E-05 44 -0.235786368E-04 45 -0.726069623E-05 46 0.166094716E-04 47 -0.297072844E-05 48 0.126562596E-05 49 0.423223806E-05 50 0.268148812E-05 51 0.813747854E-05 52 0.310145001E-05 53 0.194495270E-04 54 -0.984799749E-05 55 0.100867889E-04 56 0.226189718E-05 57 0.440390802E-05 58 -0.712719798E-05 59 -0.281575613E-04 60 0.660028390E-04 61 0.209767360E-05 62 -0.645275178E-04 63 0.101768297E-04 64 0.120798240E-04 total 0.688031472E-07 (isppol= 1) Compute the ionic contributions itom itypat polion 1 1 -0.666666667E+00 2 1 0.666666667E+00 3 2 0.666666667E+00 4 2 -0.666666667E+00 5 2 -0.666666667E+00 6 2 0.666666667E+00 total -4.884981308E-14 Summary of the results Electronic Berry phase 6.880314723E-08 Ionic phase -4.884981308E-14 Total phase 6.880309838E-08 Remapping in [-1,1] 6.880309838E-08 Polarization 4.170432412E-10 (a.u. of charge)/bohr^2 Polarization 2.386102957E-08 C/m^2 Computing the polarization (Berry phase) for reciprocal vector: 0.00000 0.00000 0.12500 (in reduced coordinates) 0.00000 0.00000 0.00491 (in cartesian coordinates - atomic units) Number of strings: 64 Number of k points in string: 8 Compute the electronic contribution to polarization istr polberry(istr) 1 0.584395695E-02 2 0.849222836E-02 3 0.770718519E-02 4 0.558580802E-02 5 0.483297021E-02 6 0.558580802E-02 7 0.770718519E-02 8 0.849222836E-02 9 0.849220791E-02 10 0.875359811E-02 11 0.625968087E-02 12 0.507664275E-02 13 0.507664353E-02 14 0.625967877E-02 15 0.875362231E-02 16 0.849219278E-02 17 0.770718623E-02 18 0.625968136E-02 19 0.515813829E-02 20 0.480199884E-02 21 0.515813175E-02 22 0.625968569E-02 23 0.770718903E-02 24 0.875361967E-02 25 0.558580940E-02 26 0.507664299E-02 27 0.480192186E-02 28 0.480205195E-02 29 0.507664477E-02 30 0.558581047E-02 31 0.625967419E-02 32 0.625967798E-02 33 0.483296354E-02 34 0.507663845E-02 35 0.515812174E-02 36 0.507664466E-02 37 0.483305642E-02 38 0.507664466E-02 39 0.515812174E-02 40 0.507663845E-02 41 0.558580940E-02 42 0.625967798E-02 43 0.625967419E-02 44 0.558581047E-02 45 0.507664477E-02 46 0.480205195E-02 47 0.480192186E-02 48 0.507664299E-02 49 0.770718623E-02 50 0.875361967E-02 51 0.770718903E-02 52 0.625968569E-02 53 0.515813175E-02 54 0.480199884E-02 55 0.515813829E-02 56 0.625968136E-02 57 0.849220791E-02 58 0.849219278E-02 59 0.875362231E-02 60 0.625967877E-02 61 0.507664353E-02 62 0.507664275E-02 63 0.625968087E-02 64 0.875359811E-02 total 0.624019473E-02 (isppol= 1) Compute the ionic contributions itom itypat polion 1 1 -0.500000000E+00 2 1 0.500000000E+00 3 2 0.697011750E-01 4 2 -0.697011750E-01 5 2 0.697011750E-01 6 2 -0.697011750E-01 total -1.554312234E-14 Summary of the results Electronic Berry phase 6.240194733E-03 Ionic phase -1.554312234E-14 Total phase 6.240194733E-03 Remapping in [-1,1] 6.240194733E-03 Polarization 1.714233000E-04 (a.u. of charge)/bohr^2 Polarization 9.807943223E-03 C/m^2 scfcv: Constant unreduced E-field: (a. u.) E: 0.000000000E+00 0.000000000E+00 5.000000000E-04 P: -2.102828829E-09 4.170432412E-10 1.714233000E-04 ebar: 0.000000000E+00 0.000000000E+00 1.272325067E-02 pbar: -1.713217951E-07 1.150861646E-07 5.481605720E-02 e: 0.000000000E+00 0.000000000E+00 1.448399718E-03 p: -2.660410172E-07 6.880309838E-08 6.240194733E-03 (S.I.), that is V/m for E, and C/m^2 for P - E: 0.000000000E+00 0.000000000E+00 2.571103160E+08 P: -1.203128499E-07 2.386102957E-08 9.807943223E-03 rhotov : is_hybrid_ncpp= F rhotov : n3xccc= 0 ETOT 21 -565.28848393225 1.459E-10 2.254E-06 1.172E-05 scprqt: = -3.7761601E-01 hartree Anderson (order 2) update: residual square of the potential : 1.3832546640738760E-007 mixing of old trial potentials : 0.52407154893354924 0.13969073327532802 scfcv_core: previous iteration took 40 [s] ITER STEP NUMBER 22 vtorho : nnsclo_now=1, note that nnsclo,dbl_nnsclo,istep=0 0 22 Total charge density [el/Bohr^3] Maximum= 1.9092E+00 at reduced coord. 0.2963 0.6296 0.9000 Minimum= 8.6592E-04 at reduced coord. 0.6667 0.3333 0.1300 Integrated= 9.2000E+01 Computing the polarization (Berry phase) for reciprocal vector: 0.12500 0.00000 0.00000 (in reduced coordinates) 0.01928 0.01113 0.00000 (in cartesian coordinates - atomic units) Number of strings: 64 Number of k points in string: 8 Compute the electronic contribution to polarization istr polberry(istr) 1 -0.170575088E-05 2 -0.185039391E-05 3 0.411500530E-05 4 -0.884905163E-06 5 -0.663053653E-05 6 -0.884905163E-06 7 0.411500530E-05 8 -0.185039391E-05 9 -0.218224307E-05 10 0.433107927E-06 11 0.168651316E-05 12 -0.370945845E-05 13 0.164465011E-05 14 -0.201084651E-05 15 0.557305543E-05 16 -0.262547617E-05 17 -0.213319630E-05 18 -0.925025887E-06 19 -0.940145597E-06 20 0.807380709E-05 21 0.113768743E-04 22 0.401107832E-05 23 0.252045703E-05 24 -0.605424284E-06 25 -0.173769413E-05 26 -0.213698725E-05 27 -0.173077098E-06 28 0.250573490E-07 29 -0.420612160E-05 30 0.426602558E-05 31 0.169733884E-07 32 0.135147373E-06 33 -0.123388383E-05 34 -0.974873176E-06 35 0.120531583E-05 36 -0.139069856E-04 37 -0.811719605E-05 38 -0.139069856E-04 39 0.120531583E-05 40 -0.974873176E-06 41 -0.173769413E-05 42 0.135147373E-06 43 0.169733887E-07 44 0.426602558E-05 45 -0.420612160E-05 46 0.250573489E-07 47 -0.173077098E-06 48 -0.213698725E-05 49 -0.213319630E-05 50 -0.605424284E-06 51 0.252045703E-05 52 0.401107832E-05 53 0.113768743E-04 54 0.807380709E-05 55 -0.940145597E-06 56 -0.925025887E-06 57 -0.218224307E-05 58 -0.262547617E-05 59 0.557305543E-05 60 -0.201084651E-05 61 0.164465011E-05 62 -0.370945845E-05 63 0.168651316E-05 64 0.433107927E-06 total -0.148858428E-06 (isppol= 1) Compute the ionic contributions itom itypat polion 1 1 0.666666667E+00 2 1 -0.666666667E+00 3 2 -0.666666667E+00 4 2 0.666666667E+00 5 2 0.666666667E+00 6 2 -0.666666667E+00 total -4.884981308E-14 Summary of the results Electronic Berry phase -1.488584283E-07 Ionic phase -4.884981308E-14 Total phase -1.488584771E-07 Remapping in [-1,1] -1.488584771E-07 Polarization -9.022910775E-10 (a.u. of charge)/bohr^2 Polarization -5.162436878E-08 C/m^2 Computing the polarization (Berry phase) for reciprocal vector: 0.00000 0.12500 0.00000 (in reduced coordinates) 0.00000 0.02226 0.00000 (in cartesian coordinates - atomic units) Number of strings: 64 Number of k points in string: 8 Compute the electronic contribution to polarization istr polberry(istr) 1 0.203631324E-05 2 0.168847929E-05 3 -0.366518769E-05 4 0.988821535E-06 5 -0.715708644E-05 6 0.988821535E-06 7 -0.366518769E-05 8 0.168847929E-05 9 0.190730125E-05 10 0.606934690E-05 11 0.705225116E-05 12 -0.440189332E-04 13 0.285865606E-05 14 0.480875107E-04 15 -0.215631660E-04 16 -0.457827066E-05 17 0.203213512E-05 18 0.866554215E-06 19 0.685881601E-05 20 -0.446225476E-05 21 0.137926188E-04 22 0.410548541E-05 23 0.534440013E-05 24 0.106974556E-05 25 0.169805000E-05 26 0.315026887E-07 27 -0.302920613E-05 28 0.139355950E-04 29 -0.314133391E-05 30 -0.163374730E-04 31 0.480077574E-05 32 0.268526117E-05 33 0.128610765E-05 34 0.120545608E-05 35 -0.234308357E-04 36 0.203234475E-05 37 -0.638731236E-05 38 0.203234475E-05 39 -0.234308357E-04 40 0.120545608E-05 41 0.169805000E-05 42 0.268526117E-05 43 0.480077574E-05 44 -0.163374730E-04 45 -0.314133391E-05 46 0.139355950E-04 47 -0.302920613E-05 48 0.315026884E-07 49 0.203213512E-05 50 0.106974556E-05 51 0.534440013E-05 52 0.410548541E-05 53 0.137926188E-04 54 -0.446225475E-05 55 0.685881601E-05 56 0.866554214E-06 57 0.190730125E-05 58 -0.457827066E-05 59 -0.215631660E-04 60 0.480875107E-04 61 0.285865606E-05 62 -0.440189332E-04 63 0.705225116E-05 64 0.606934691E-05 total -0.707944968E-08 (isppol= 1) Compute the ionic contributions itom itypat polion 1 1 -0.666666667E+00 2 1 0.666666667E+00 3 2 0.666666667E+00 4 2 -0.666666667E+00 5 2 -0.666666667E+00 6 2 0.666666667E+00 total -4.884981308E-14 Summary of the results Electronic Berry phase -7.079449684E-09 Ionic phase -4.884981308E-14 Total phase -7.079498534E-09 Remapping in [-1,1] -7.079498534E-09 Polarization -4.291168688E-11 (a.u. of charge)/bohr^2 Polarization -2.455181930E-09 C/m^2 Computing the polarization (Berry phase) for reciprocal vector: 0.00000 0.00000 0.12500 (in reduced coordinates) 0.00000 0.00000 0.00491 (in cartesian coordinates - atomic units) Number of strings: 64 Number of k points in string: 8 Compute the electronic contribution to polarization istr polberry(istr) 1 0.584396933E-02 2 0.849221018E-02 3 0.770718986E-02 4 0.558584846E-02 5 0.483301147E-02 6 0.558584846E-02 7 0.770718986E-02 8 0.849221018E-02 9 0.849219780E-02 10 0.875358430E-02 11 0.625969259E-02 12 0.507666583E-02 13 0.507665553E-02 14 0.625969098E-02 15 0.875360132E-02 16 0.849219093E-02 17 0.770719307E-02 18 0.625969174E-02 19 0.515814594E-02 20 0.480200565E-02 21 0.515814211E-02 22 0.625969607E-02 23 0.770719510E-02 24 0.875359890E-02 25 0.558584628E-02 26 0.507665608E-02 27 0.480193420E-02 28 0.480190223E-02 29 0.507665697E-02 30 0.558585052E-02 31 0.625968707E-02 32 0.625968985E-02 33 0.483301723E-02 34 0.507673965E-02 35 0.515813448E-02 36 0.507665764E-02 37 0.483300746E-02 38 0.507665764E-02 39 0.515813448E-02 40 0.507673965E-02 41 0.558584628E-02 42 0.625968985E-02 43 0.625968707E-02 44 0.558585052E-02 45 0.507665697E-02 46 0.480190223E-02 47 0.480193420E-02 48 0.507665608E-02 49 0.770719307E-02 50 0.875359890E-02 51 0.770719510E-02 52 0.625969607E-02 53 0.515814211E-02 54 0.480200565E-02 55 0.515814594E-02 56 0.625969174E-02 57 0.849219780E-02 58 0.849219093E-02 59 0.875360132E-02 60 0.625969098E-02 61 0.507665553E-02 62 0.507666583E-02 63 0.625969259E-02 64 0.875358430E-02 total 0.624020169E-02 (isppol= 1) Compute the ionic contributions itom itypat polion 1 1 -0.500000000E+00 2 1 0.500000000E+00 3 2 0.697011750E-01 4 2 -0.697011750E-01 5 2 0.697011750E-01 6 2 -0.697011750E-01 total -1.554312234E-14 Summary of the results Electronic Berry phase 6.240201690E-03 Ionic phase -1.554312234E-14 Total phase 6.240201690E-03 Remapping in [-1,1] 6.240201690E-03 Polarization 1.714234911E-04 (a.u. of charge)/bohr^2 Polarization 9.807954157E-03 C/m^2 scfcv: Constant unreduced E-field: (a. u.) E: 0.000000000E+00 0.000000000E+00 5.000000000E-04 P: -1.017100919E-09 -4.291168688E-11 1.714234911E-04 ebar: 0.000000000E+00 0.000000000E+00 1.272325067E-02 pbar: -8.286530640E-08 3.840493875E-08 5.481611831E-02 e: 0.000000000E+00 0.000000000E+00 1.448399718E-03 p: -1.488584771E-07 -7.079498534E-09 6.240201690E-03 (S.I.), that is V/m for E, and C/m^2 for P - E: 0.000000000E+00 0.000000000E+00 2.571103160E+08 P: -5.819318648E-08 -2.455181930E-09 9.807954157E-03 rhotov : is_hybrid_ncpp= F rhotov : n3xccc= 0 ETOT 22 -565.28848393264 -3.834E-10 2.254E-06 4.343E-06 scprqt: = -3.7761601E-01 hartree Anderson (order 2) update: residual square of the potential : 2.8621143499170046E-008 mixing of old trial potentials : 0.11894937217318061 8.7733257450214222E-002 scfcv_core: previous iteration took 40 [s] ITER STEP NUMBER 23 vtorho : nnsclo_now=1, note that nnsclo,dbl_nnsclo,istep=0 0 23 Total charge density [el/Bohr^3] Maximum= 1.9092E+00 at reduced coord. 0.2963 0.6296 0.9000 Minimum= 8.6591E-04 at reduced coord. 0.6667 0.3333 0.1300 Integrated= 9.2000E+01 Computing the polarization (Berry phase) for reciprocal vector: 0.12500 0.00000 0.00000 (in reduced coordinates) 0.01928 0.01113 0.00000 (in cartesian coordinates - atomic units) Number of strings: 64 Number of k points in string: 8 Compute the electronic contribution to polarization istr polberry(istr) 1 -0.160435631E-05 2 -0.171014478E-05 3 0.338089710E-05 4 -0.713543954E-06 5 -0.481105110E-05 6 -0.713543954E-06 7 0.338089710E-05 8 -0.171014478E-05 9 -0.201450055E-05 10 -0.202065022E-06 11 0.174136759E-05 12 -0.392489511E-05 13 0.645061457E-06 14 0.839927393E-06 15 0.447009250E-05 16 -0.212960049E-05 17 -0.196841946E-05 18 -0.999516030E-06 19 -0.317047807E-06 20 0.606916040E-05 21 0.668817112E-05 22 0.377993175E-05 23 0.220031687E-05 24 -0.788930592E-06 25 -0.166147578E-05 26 -0.179216305E-05 27 0.203509436E-06 28 0.313071472E-06 29 -0.284610301E-05 30 0.317056230E-05 31 0.236927707E-06 32 -0.233226483E-06 33 -0.156761851E-05 34 -0.108858621E-05 35 0.108486891E-05 36 -0.921120258E-05 37 -0.554998438E-05 38 -0.921120258E-05 39 0.108486891E-05 40 -0.108858621E-05 41 -0.166147578E-05 42 -0.233226483E-06 43 0.236927707E-06 44 0.317056230E-05 45 -0.284610301E-05 46 0.313071472E-06 47 0.203509436E-06 48 -0.179216305E-05 49 -0.196841946E-05 50 -0.788930592E-06 51 0.220031687E-05 52 0.377993175E-05 53 0.668817113E-05 54 0.606916040E-05 55 -0.317047807E-06 56 -0.999516030E-06 57 -0.201450055E-05 58 -0.212960049E-05 59 0.447009250E-05 60 0.839927392E-06 61 0.645061457E-06 62 -0.392489511E-05 63 0.174136759E-05 64 -0.202065022E-06 total -0.110751877E-06 (isppol= 1) Compute the ionic contributions itom itypat polion 1 1 0.666666667E+00 2 1 -0.666666667E+00 3 2 -0.666666667E+00 4 2 0.666666667E+00 5 2 0.666666667E+00 6 2 -0.666666667E+00 total -4.884981308E-14 Summary of the results Electronic Berry phase -1.107518767E-07 Ionic phase -4.884981308E-14 Total phase -1.107519255E-07 Remapping in [-1,1] -1.107519255E-07 Polarization -6.713119478E-10 (a.u. of charge)/bohr^2 Polarization -3.840895297E-08 C/m^2 Computing the polarization (Berry phase) for reciprocal vector: 0.00000 0.12500 0.00000 (in reduced coordinates) 0.00000 0.02226 0.00000 (in cartesian coordinates - atomic units) Number of strings: 64 Number of k points in string: 8 Compute the electronic contribution to polarization istr polberry(istr) 1 0.181588497E-05 2 0.163087831E-05 3 -0.330210346E-05 4 0.106392805E-05 5 -0.484134937E-05 6 0.106392805E-05 7 -0.330210346E-05 8 0.163087830E-05 9 0.178551101E-05 10 0.471631680E-05 11 0.502939828E-05 12 -0.347146852E-04 13 0.189757654E-05 14 0.375850541E-04 15 -0.163315663E-04 16 -0.280501214E-05 17 0.184435252E-05 18 0.940327291E-06 19 0.496429500E-05 20 -0.461187292E-05 21 0.879182876E-05 22 0.291380204E-05 23 0.378709376E-05 24 0.111174589E-05 25 0.162768748E-05 26 0.431653643E-06 27 -0.291282579E-05 28 0.109545823E-04 29 -0.191253558E-05 30 -0.131333283E-04 31 0.346089462E-05 32 0.209247876E-05 33 0.152417431E-05 34 0.939235418E-06 35 -0.173894866E-04 36 0.178021536E-05 37 -0.431390262E-05 38 0.178021536E-05 39 -0.173894866E-04 40 0.939235419E-06 41 0.162768748E-05 42 0.209247876E-05 43 0.346089462E-05 44 -0.131333283E-04 45 -0.191253558E-05 46 0.109545823E-04 47 -0.291282579E-05 48 0.431653643E-06 49 0.184435252E-05 50 0.111174589E-05 51 0.378709376E-05 52 0.291380204E-05 53 0.879182876E-05 54 -0.461187292E-05 55 0.496429500E-05 56 0.940327291E-06 57 0.178551101E-05 58 -0.280501214E-05 59 -0.163315663E-04 60 0.375850541E-04 61 0.189757654E-05 62 -0.347146852E-04 63 0.502939828E-05 64 0.471631680E-05 total -0.210048983E-07 (isppol= 1) Compute the ionic contributions itom itypat polion 1 1 -0.666666667E+00 2 1 0.666666667E+00 3 2 0.666666667E+00 4 2 -0.666666667E+00 5 2 -0.666666667E+00 6 2 0.666666667E+00 total -4.884981308E-14 Summary of the results Electronic Berry phase -2.100489825E-08 Ionic phase -4.884981308E-14 Total phase -2.100494710E-08 Remapping in [-1,1] -2.100494710E-08 Polarization -1.273194293E-10 (a.u. of charge)/bohr^2 Polarization -7.284550779E-09 C/m^2 Computing the polarization (Berry phase) for reciprocal vector: 0.00000 0.00000 0.12500 (in reduced coordinates) 0.00000 0.00000 0.00491 (in cartesian coordinates - atomic units) Number of strings: 64 Number of k points in string: 8 Compute the electronic contribution to polarization istr polberry(istr) 1 0.584396754E-02 2 0.849218215E-02 3 0.770715940E-02 4 0.558582287E-02 5 0.483299081E-02 6 0.558582287E-02 7 0.770715940E-02 8 0.849218215E-02 9 0.849217552E-02 10 0.875354940E-02 11 0.625967031E-02 12 0.507664194E-02 13 0.507663945E-02 14 0.625966976E-02 15 0.875355900E-02 16 0.849217035E-02 17 0.770716102E-02 18 0.625967055E-02 19 0.515812672E-02 20 0.480197909E-02 21 0.515812374E-02 22 0.625967215E-02 23 0.770716139E-02 24 0.875355784E-02 25 0.558582195E-02 26 0.507664037E-02 27 0.480193368E-02 28 0.480200547E-02 29 0.507664010E-02 30 0.558582286E-02 31 0.625966762E-02 32 0.625966952E-02 33 0.483299246E-02 34 0.507663582E-02 35 0.515811869E-02 36 0.507664168E-02 37 0.483302300E-02 38 0.507664168E-02 39 0.515811869E-02 40 0.507663582E-02 41 0.558582195E-02 42 0.625966952E-02 43 0.625966762E-02 44 0.558582286E-02 45 0.507664010E-02 46 0.480200547E-02 47 0.480193368E-02 48 0.507664037E-02 49 0.770716102E-02 50 0.875355784E-02 51 0.770716139E-02 52 0.625967215E-02 53 0.515812374E-02 54 0.480197909E-02 55 0.515812672E-02 56 0.625967055E-02 57 0.849217552E-02 58 0.849217035E-02 59 0.875355900E-02 60 0.625966976E-02 61 0.507663945E-02 62 0.507664194E-02 63 0.625967031E-02 64 0.875354940E-02 total 0.624018054E-02 (isppol= 1) Compute the ionic contributions itom itypat polion 1 1 -0.500000000E+00 2 1 0.500000000E+00 3 2 0.697011750E-01 4 2 -0.697011750E-01 5 2 0.697011750E-01 6 2 -0.697011750E-01 total -1.554312234E-14 Summary of the results Electronic Berry phase 6.240180542E-03 Ionic phase -1.554312234E-14 Total phase 6.240180542E-03 Remapping in [-1,1] 6.240180542E-03 Polarization 1.714229102E-04 (a.u. of charge)/bohr^2 Polarization 9.807920917E-03 C/m^2 scfcv: Constant unreduced E-field: (a. u.) E: 0.000000000E+00 0.000000000E+00 5.000000000E-04 P: -7.016563607E-10 -1.273194293E-10 1.714229102E-04 ebar: 0.000000000E+00 0.000000000E+00 1.272325067E-02 pbar: -5.716538864E-08 1.959943351E-08 5.481593254E-02 e: 0.000000000E+00 0.000000000E+00 1.448399718E-03 p: -1.107519255E-07 -2.100494710E-08 6.240180542E-03 (S.I.), that is V/m for E, and C/m^2 for P - E: 0.000000000E+00 0.000000000E+00 2.571103160E+08 P: -4.014510132E-08 -7.284550779E-09 9.807920917E-03 rhotov : is_hybrid_ncpp= F rhotov : n3xccc= 0 ETOT 23 -565.28848393265 -1.523E-11 2.254E-06 3.976E-06 scprqt: = -3.7761602E-01 hartree Anderson (order 2) update: residual square of the potential : 2.4685982677834947E-008 mixing of old trial potentials : 0.41850910578974626 -3.0531955153474639E-002 scfcv_core: previous iteration took 39 [s] ITER STEP NUMBER 24 vtorho : nnsclo_now=1, note that nnsclo,dbl_nnsclo,istep=0 0 24 Total charge density [el/Bohr^3] Maximum= 1.9092E+00 at reduced coord. 0.2963 0.6296 0.9000 Minimum= 8.6592E-04 at reduced coord. 0.6667 0.3333 0.1300 Integrated= 9.2000E+01 Computing the polarization (Berry phase) for reciprocal vector: 0.12500 0.00000 0.00000 (in reduced coordinates) 0.01928 0.01113 0.00000 (in cartesian coordinates - atomic units) Number of strings: 64 Number of k points in string: 8 Compute the electronic contribution to polarization istr polberry(istr) 1 -0.153840449E-05 2 -0.134478919E-05 3 0.263459456E-05 4 -0.342973607E-06 5 -0.309219366E-05 6 -0.342973607E-06 7 0.263459456E-05 8 -0.134478919E-05 9 -0.165436154E-05 10 -0.336054264E-06 11 0.123326522E-05 12 -0.145252455E-05 13 0.341109830E-06 14 -0.643828175E-06 15 0.359116808E-05 16 -0.170117034E-05 17 -0.160564271E-05 18 -0.860237113E-06 19 -0.175736120E-06 20 0.510175207E-05 21 0.410753572E-05 22 0.270496528E-05 23 0.180609076E-05 24 -0.753923350E-06 25 -0.151052147E-05 26 -0.147993003E-05 27 0.329334958E-06 28 0.303812346E-06 29 -0.184564618E-05 30 0.271513126E-05 31 0.290060869E-06 32 -0.395603885E-06 33 -0.148936413E-05 34 -0.108856552E-05 35 0.996445644E-06 36 -0.713036669E-05 37 -0.342686135E-05 38 -0.713036669E-05 39 0.996445645E-06 40 -0.108856552E-05 41 -0.151052147E-05 42 -0.395603885E-06 43 0.290060870E-06 44 0.271513126E-05 45 -0.184564618E-05 46 0.303812346E-06 47 0.329334958E-06 48 -0.147993003E-05 49 -0.160564271E-05 50 -0.753923349E-06 51 0.180609076E-05 52 0.270496528E-05 53 0.410753572E-05 54 0.510175207E-05 55 -0.175736120E-06 56 -0.860237114E-06 57 -0.165436154E-05 58 -0.170117034E-05 59 0.359116808E-05 60 -0.643828174E-06 61 0.341109830E-06 62 -0.145252455E-05 63 0.123326522E-05 64 -0.336054264E-06 total -0.918756239E-07 (isppol= 1) Compute the ionic contributions itom itypat polion 1 1 0.666666667E+00 2 1 -0.666666667E+00 3 2 -0.666666667E+00 4 2 0.666666667E+00 5 2 0.666666667E+00 6 2 -0.666666667E+00 total -4.884981308E-14 Summary of the results Electronic Berry phase -9.187562385E-08 Ionic phase -4.884981308E-14 Total phase -9.187567270E-08 Remapping in [-1,1] -9.187567270E-08 Polarization -5.568953903E-10 (a.u. of charge)/bohr^2 Polarization -3.186263693E-08 C/m^2 Computing the polarization (Berry phase) for reciprocal vector: 0.00000 0.12500 0.00000 (in reduced coordinates) 0.00000 0.02226 0.00000 (in cartesian coordinates - atomic units) Number of strings: 64 Number of k points in string: 8 Compute the electronic contribution to polarization istr polberry(istr) 1 0.158070315E-05 2 0.117710816E-05 3 -0.259518192E-05 4 0.113846054E-06 5 -0.280373972E-05 6 0.113846054E-06 7 -0.259518192E-05 8 0.117710816E-05 9 0.157998471E-05 10 0.296464181E-05 11 0.385426399E-05 12 -0.247032532E-04 13 0.141053120E-05 14 0.265617367E-04 15 -0.121460039E-04 16 -0.129188670E-05 17 0.160850876E-05 18 0.934629377E-06 19 0.386400042E-05 20 -0.292337884E-05 21 0.573098227E-05 22 0.202150504E-05 23 0.287410504E-05 24 0.102606503E-05 25 0.148946245E-05 26 0.550125461E-06 27 -0.220914894E-05 28 0.801326819E-05 29 -0.100209998E-05 30 -0.101658330E-04 31 0.265512438E-05 32 0.172227574E-05 33 0.155005638E-05 34 0.961344168E-06 35 -0.129030357E-04 36 0.684306356E-06 37 -0.259844621E-05 38 0.684306357E-06 39 -0.129030357E-04 40 0.961344164E-06 41 0.148946245E-05 42 0.172227574E-05 43 0.265512438E-05 44 -0.101658330E-04 45 -0.100209998E-05 46 0.801326819E-05 47 -0.220914894E-05 48 0.550125461E-06 49 0.160850876E-05 50 0.102606503E-05 51 0.287410504E-05 52 0.202150504E-05 53 0.573098227E-05 54 -0.292337884E-05 55 0.386400042E-05 56 0.934629377E-06 57 0.157998471E-05 58 -0.129188670E-05 59 -0.121460039E-04 60 0.265617367E-04 61 0.141053120E-05 62 -0.247032532E-04 63 0.385426399E-05 64 0.296464181E-05 total 0.225712481E-07 (isppol= 1) Compute the ionic contributions itom itypat polion 1 1 -0.666666667E+00 2 1 0.666666667E+00 3 2 0.666666667E+00 4 2 -0.666666667E+00 5 2 -0.666666667E+00 6 2 0.666666667E+00 total -4.884981308E-14 Summary of the results Electronic Berry phase 2.257124807E-08 Ionic phase -4.884981308E-14 Total phase 2.257119922E-08 Remapping in [-1,1] 2.257119922E-08 Polarization 1.368131131E-10 (a.u. of charge)/bohr^2 Polarization 7.827729631E-09 C/m^2 Computing the polarization (Berry phase) for reciprocal vector: 0.00000 0.00000 0.12500 (in reduced coordinates) 0.00000 0.00000 0.00491 (in cartesian coordinates - atomic units) Number of strings: 64 Number of k points in string: 8 Compute the electronic contribution to polarization istr polberry(istr) 1 0.584395098E-02 2 0.849217209E-02 3 0.770714085E-02 4 0.558582109E-02 5 0.483299828E-02 6 0.558582109E-02 7 0.770714085E-02 8 0.849217209E-02 9 0.849216752E-02 10 0.875353474E-02 11 0.625967066E-02 12 0.507664467E-02 13 0.507663971E-02 14 0.625967038E-02 15 0.875354332E-02 16 0.849216493E-02 17 0.770714172E-02 18 0.625967055E-02 19 0.515812815E-02 20 0.480197838E-02 21 0.515812683E-02 22 0.625967252E-02 23 0.770714212E-02 24 0.875354235E-02 25 0.558582108E-02 26 0.507664051E-02 27 0.480193644E-02 28 0.480191848E-02 29 0.507664090E-02 30 0.558582198E-02 31 0.625966849E-02 32 0.625967017E-02 33 0.483299604E-02 34 0.507667599E-02 35 0.515812271E-02 36 0.507664090E-02 37 0.483299402E-02 38 0.507664090E-02 39 0.515812271E-02 40 0.507667599E-02 41 0.558582108E-02 42 0.625967017E-02 43 0.625966849E-02 44 0.558582198E-02 45 0.507664090E-02 46 0.480191848E-02 47 0.480193644E-02 48 0.507664051E-02 49 0.770714172E-02 50 0.875354235E-02 51 0.770714212E-02 52 0.625967252E-02 53 0.515812683E-02 54 0.480197838E-02 55 0.515812815E-02 56 0.625967055E-02 57 0.849216752E-02 58 0.849216493E-02 59 0.875354332E-02 60 0.625967038E-02 61 0.507663971E-02 62 0.507664467E-02 63 0.625967066E-02 64 0.875353474E-02 total 0.624017500E-02 (isppol= 1) Compute the ionic contributions itom itypat polion 1 1 -0.500000000E+00 2 1 0.500000000E+00 3 2 0.697011750E-01 4 2 -0.697011750E-01 5 2 0.697011750E-01 6 2 -0.697011750E-01 total -1.554312234E-14 Summary of the results Electronic Berry phase 6.240174996E-03 Ionic phase -1.554312234E-14 Total phase 6.240174996E-03 Remapping in [-1,1] 6.240174996E-03 Polarization 1.714227578E-04 (a.u. of charge)/bohr^2 Polarization 9.807912201E-03 C/m^2 scfcv: Constant unreduced E-field: (a. u.) E: 0.000000000E+00 0.000000000E+00 5.000000000E-04 P: -7.220364947E-10 1.368131131E-10 1.714227578E-04 ebar: 0.000000000E+00 0.000000000E+00 1.272325067E-02 pbar: -5.882580012E-08 3.906600551E-08 5.481588382E-02 e: 0.000000000E+00 0.000000000E+00 1.448399718E-03 p: -9.187567270E-08 2.257119922E-08 6.240174996E-03 (S.I.), that is V/m for E, and C/m^2 for P - E: 0.000000000E+00 0.000000000E+00 2.571103160E+08 P: -4.131114582E-08 7.827729631E-09 9.807912201E-03 rhotov : is_hybrid_ncpp= F rhotov : n3xccc= 0 ETOT 24 -565.28848393270 -5.207E-11 2.254E-06 2.905E-06 scprqt: = -3.7761599E-01 hartree Anderson (order 2) update: residual square of the potential : 1.5660452098402469E-008 mixing of old trial potentials : 0.24184070411092823 -0.36778947655746635 scfcv_core: previous iteration took 39 [s] ITER STEP NUMBER 25 vtorho : nnsclo_now=1, note that nnsclo,dbl_nnsclo,istep=0 0 25 Total charge density [el/Bohr^3] Maximum= 1.9092E+00 at reduced coord. 0.2963 0.6296 0.9000 Minimum= 8.6592E-04 at reduced coord. 0.6667 0.3333 0.1300 Integrated= 9.2000E+01 Computing the polarization (Berry phase) for reciprocal vector: 0.12500 0.00000 0.00000 (in reduced coordinates) 0.01928 0.01113 0.00000 (in cartesian coordinates - atomic units) Number of strings: 64 Number of k points in string: 8 Compute the electronic contribution to polarization istr polberry(istr) 1 -0.420197246E-06 2 -0.254699737E-06 3 0.227845798E-05 4 -0.129640552E-05 5 -0.295277165E-05 6 -0.129640552E-05 7 0.227845798E-05 8 -0.254699737E-06 9 -0.663911764E-06 10 0.360663535E-06 11 0.137122473E-05 12 -0.264324071E-05 13 -0.614696716E-06 14 -0.358104760E-06 15 0.301928298E-05 16 -0.463985355E-06 17 -0.679186529E-06 18 -0.773357918E-07 19 0.351063306E-06 20 0.285135910E-05 21 0.173161049E-05 22 0.146718425E-05 23 0.176870994E-05 24 0.173505225E-07 25 -0.497871102E-06 26 -0.488777915E-06 27 0.768421320E-06 28 -0.623117535E-06 29 -0.185832220E-05 30 0.100987805E-05 31 0.674280684E-06 32 0.255231829E-06 33 -0.333299519E-06 34 -0.220885809E-07 35 0.105997771E-05 36 -0.564531348E-05 37 -0.319952001E-05 38 -0.564531348E-05 39 0.105997771E-05 40 -0.220885806E-07 41 -0.497871102E-06 42 0.255231829E-06 43 0.674280685E-06 44 0.100987805E-05 45 -0.185832220E-05 46 -0.623117535E-06 47 0.768421319E-06 48 -0.488777915E-06 49 -0.679186529E-06 50 0.173505224E-07 51 0.176870994E-05 52 0.146718425E-05 53 0.173161049E-05 54 0.285135910E-05 55 0.351063306E-06 56 -0.773357922E-07 57 -0.663911763E-06 58 -0.463985355E-06 59 0.301928298E-05 60 -0.358104760E-06 61 -0.614696716E-06 62 -0.264324071E-05 63 0.137122473E-05 64 0.360663535E-06 total -0.204767334E-07 (isppol= 1) Compute the ionic contributions itom itypat polion 1 1 0.666666667E+00 2 1 -0.666666667E+00 3 2 -0.666666667E+00 4 2 0.666666667E+00 5 2 0.666666667E+00 6 2 -0.666666667E+00 total -4.884981308E-14 Summary of the results Electronic Berry phase -2.047673340E-08 Ionic phase -4.884981308E-14 Total phase -2.047678225E-08 Remapping in [-1,1] -2.047678225E-08 Polarization -1.241180098E-10 (a.u. of charge)/bohr^2 Polarization -7.101382326E-09 C/m^2 Computing the polarization (Berry phase) for reciprocal vector: 0.00000 0.12500 0.00000 (in reduced coordinates) 0.00000 0.02226 0.00000 (in cartesian coordinates - atomic units) Number of strings: 64 Number of k points in string: 8 Compute the electronic contribution to polarization istr polberry(istr) 1 0.496049822E-06 2 0.187121964E-06 3 -0.243088972E-05 4 0.125631659E-05 5 -0.117998267E-05 6 0.125631659E-05 7 -0.243088972E-05 8 0.187121964E-06 9 0.546130367E-06 10 0.145940821E-05 11 0.259421612E-05 12 -0.184108007E-04 13 0.163040292E-05 14 0.216784622E-04 15 -0.951107920E-05 16 -0.150058938E-05 17 0.592866142E-06 18 0.689947740E-07 19 0.253337436E-05 20 -0.182847458E-05 21 0.434041874E-05 22 0.255281394E-05 23 0.177108480E-05 24 0.134950657E-06 25 0.509259575E-06 26 -0.192454138E-06 27 -0.237176120E-05 28 0.732741348E-05 29 0.137664113E-06 30 -0.711917260E-05 31 0.155991229E-05 32 0.587308849E-06 33 0.285257656E-06 34 0.121237419E-07 35 -0.996290382E-05 36 0.161888399E-05 37 -0.103021065E-05 38 0.161888399E-05 39 -0.996290382E-05 40 0.121237437E-07 41 0.509259575E-06 42 0.587308849E-06 43 0.155991229E-05 44 -0.711917260E-05 45 0.137664113E-06 46 0.732741348E-05 47 -0.237176120E-05 48 -0.192454138E-06 49 0.592866142E-06 50 0.134950657E-06 51 0.177108480E-05 52 0.255281394E-05 53 0.434041874E-05 54 -0.182847458E-05 55 0.253337437E-05 56 0.689947745E-07 57 0.546130368E-06 58 -0.150058938E-05 59 -0.951107920E-05 60 0.216784622E-04 61 0.163040292E-05 62 -0.184108007E-04 63 0.259421612E-05 64 0.145940821E-05 total -0.294825134E-07 (isppol= 1) Compute the ionic contributions itom itypat polion 1 1 -0.666666667E+00 2 1 0.666666667E+00 3 2 0.666666667E+00 4 2 -0.666666667E+00 5 2 -0.666666667E+00 6 2 0.666666667E+00 total -4.884981308E-14 Summary of the results Electronic Berry phase -2.948251343E-08 Ionic phase -4.884981308E-14 Total phase -2.948256228E-08 Remapping in [-1,1] -2.948256228E-08 Polarization -1.787056633E-10 (a.u. of charge)/bohr^2 Polarization -1.022460190E-08 C/m^2 Computing the polarization (Berry phase) for reciprocal vector: 0.00000 0.00000 0.12500 (in reduced coordinates) 0.00000 0.00000 0.00491 (in cartesian coordinates - atomic units) Number of strings: 64 Number of k points in string: 8 Compute the electronic contribution to polarization istr polberry(istr) 1 0.584396108E-02 2 0.849215841E-02 3 0.770713443E-02 4 0.558582142E-02 5 0.483299731E-02 6 0.558582142E-02 7 0.770713443E-02 8 0.849215841E-02 9 0.849215622E-02 10 0.875351616E-02 11 0.625966437E-02 12 0.507663712E-02 13 0.507663516E-02 14 0.625966433E-02 15 0.875351983E-02 16 0.849215357E-02 17 0.770713416E-02 18 0.625966359E-02 19 0.515811994E-02 20 0.480196689E-02 21 0.515811858E-02 22 0.625966467E-02 23 0.770713440E-02 24 0.875351902E-02 25 0.558582066E-02 26 0.507663666E-02 27 0.480194232E-02 28 0.480198058E-02 29 0.507663571E-02 30 0.558582043E-02 31 0.625966329E-02 32 0.625966410E-02 33 0.483299646E-02 34 0.507663531E-02 35 0.515811590E-02 36 0.507663621E-02 37 0.483300608E-02 38 0.507663621E-02 39 0.515811590E-02 40 0.507663531E-02 41 0.558582066E-02 42 0.625966410E-02 43 0.625966329E-02 44 0.558582043E-02 45 0.507663571E-02 46 0.480198058E-02 47 0.480194232E-02 48 0.507663666E-02 49 0.770713416E-02 50 0.875351902E-02 51 0.770713440E-02 52 0.625966467E-02 53 0.515811858E-02 54 0.480196689E-02 55 0.515811994E-02 56 0.625966359E-02 57 0.849215622E-02 58 0.849215357E-02 59 0.875351983E-02 60 0.625966433E-02 61 0.507663516E-02 62 0.507663712E-02 63 0.625966437E-02 64 0.875351616E-02 total 0.624016919E-02 (isppol= 1) Compute the ionic contributions itom itypat polion 1 1 -0.500000000E+00 2 1 0.500000000E+00 3 2 0.697011750E-01 4 2 -0.697011750E-01 5 2 0.697011750E-01 6 2 -0.697011750E-01 total -1.554312234E-14 Summary of the results Electronic Berry phase 6.240169186E-03 Ionic phase -1.554312234E-14 Total phase 6.240169186E-03 Remapping in [-1,1] 6.240169186E-03 Polarization 1.714225982E-04 (a.u. of charge)/bohr^2 Polarization 9.807903068E-03 C/m^2 scfcv: Constant unreduced E-field: (a. u.) E: 0.000000000E+00 0.000000000E+00 5.000000000E-04 P: -4.014336995E-11 -1.787056633E-10 1.714225982E-04 ebar: 0.000000000E+00 0.000000000E+00 1.272325067E-02 pbar: -3.270563017E-09 -1.097363129E-08 5.481583278E-02 e: 0.000000000E+00 0.000000000E+00 1.448399718E-03 p: -2.047678225E-08 -2.948256228E-08 6.240169186E-03 (S.I.), that is V/m for E, and C/m^2 for P - E: 0.000000000E+00 0.000000000E+00 2.571103160E+08 P: -2.296793336E-09 -1.022460190E-08 9.807903068E-03 rhotov : is_hybrid_ncpp= F rhotov : n3xccc= 0 ETOT 25 -565.28848393273 -3.035E-11 2.254E-06 7.983E-07 scprqt: = -3.7761600E-01 hartree Anderson (order 2) update: residual square of the potential : 1.8040820870890154E-008 mixing of old trial potentials : 0.55618137110931110 -1.7859970105659283E-002 scfcv_core: previous iteration took 39 [s] ITER STEP NUMBER 26 vtorho : nnsclo_now=1, note that nnsclo,dbl_nnsclo,istep=0 0 26 Total charge density [el/Bohr^3] Maximum= 1.9092E+00 at reduced coord. 0.3333 0.6296 0.9000 Minimum= 8.6592E-04 at reduced coord. 0.6667 0.3333 0.1300 Integrated= 9.2000E+01 Computing the polarization (Berry phase) for reciprocal vector: 0.12500 0.00000 0.00000 (in reduced coordinates) 0.01928 0.01113 0.00000 (in cartesian coordinates - atomic units) Number of strings: 64 Number of k points in string: 8 Compute the electronic contribution to polarization istr polberry(istr) 1 -0.146827338E-05 2 -0.102538477E-05 3 0.147083575E-05 4 0.145687714E-06 5 -0.134628006E-05 6 0.145687714E-06 7 0.147083575E-05 8 -0.102538477E-05 9 -0.154407297E-05 10 -0.533154640E-06 11 0.661742170E-06 12 -0.135239610E-06 13 0.260571294E-06 14 0.659944403E-07 15 0.203598384E-05 16 -0.117934102E-05 17 -0.151341705E-05 18 -0.808140288E-06 19 -0.122737737E-06 20 0.349602138E-05 21 0.181036690E-05 22 0.209256872E-05 23 0.100541928E-05 24 -0.751104915E-06 25 -0.144867809E-05 26 -0.110122713E-05 27 0.194111991E-06 28 0.525520280E-06 29 -0.513891188E-06 30 0.203721547E-05 31 0.904942800E-07 32 -0.561173958E-06 33 -0.135720534E-05 34 -0.822386442E-06 35 0.365540324E-06 36 -0.336846261E-05 37 -0.116756381E-05 38 -0.336846261E-05 39 0.365540326E-06 40 -0.822386441E-06 41 -0.144867809E-05 42 -0.561173958E-06 43 0.904942801E-07 44 0.203721547E-05 45 -0.513891188E-06 46 0.525520280E-06 47 0.194111991E-06 48 -0.110122713E-05 49 -0.151341705E-05 50 -0.751104915E-06 51 0.100541928E-05 52 0.209256872E-05 53 0.181036690E-05 54 0.349602138E-05 55 -0.122737737E-06 56 -0.808140288E-06 57 -0.154407297E-05 58 -0.117934102E-05 59 0.203598384E-05 60 0.659944402E-07 61 0.260571294E-06 62 -0.135239610E-06 63 0.661742170E-06 64 -0.533154640E-06 total -0.574999958E-07 (isppol= 1) Compute the ionic contributions itom itypat polion 1 1 0.666666667E+00 2 1 -0.666666667E+00 3 2 -0.666666667E+00 4 2 0.666666667E+00 5 2 0.666666667E+00 6 2 -0.666666667E+00 total -4.884981308E-14 Summary of the results Electronic Berry phase -5.749999583E-08 Ionic phase -4.884981308E-14 Total phase -5.750004468E-08 Remapping in [-1,1] -5.750004468E-08 Polarization -3.485308883E-10 (a.u. of charge)/bohr^2 Polarization -1.994111164E-08 C/m^2 Computing the polarization (Berry phase) for reciprocal vector: 0.00000 0.12500 0.00000 (in reduced coordinates) 0.00000 0.02226 0.00000 (in cartesian coordinates - atomic units) Number of strings: 64 Number of k points in string: 8 Compute the electronic contribution to polarization istr polberry(istr) 1 0.146410288E-05 2 0.938189038E-06 3 -0.159814864E-05 4 -0.379411911E-06 5 -0.158848308E-05 6 -0.379411911E-06 7 -0.159814864E-05 8 0.938189038E-06 9 0.154640694E-05 10 0.171984663E-05 11 0.241114975E-05 12 -0.142844383E-04 13 0.348911443E-06 14 0.145025417E-04 15 -0.681925101E-05 16 -0.603923162E-07 17 0.148123010E-05 18 0.856287928E-06 19 0.248066396E-05 20 -0.216645535E-05 21 0.212275621E-05 22 0.768091819E-06 23 0.183037931E-05 24 0.892841229E-06 25 0.144988268E-05 26 0.636240983E-06 27 -0.139475961E-05 28 0.440495981E-05 29 -0.648812744E-06 30 -0.664596199E-05 31 0.172191970E-05 32 0.121755112E-05 33 0.139977415E-05 34 0.790577749E-06 35 -0.698188780E-05 36 -0.112871977E-06 37 -0.145092576E-05 38 -0.112871980E-06 39 -0.698188780E-05 40 0.790577752E-06 41 0.144988268E-05 42 0.121755112E-05 43 0.172191970E-05 44 -0.664596199E-05 45 -0.648812745E-06 46 0.440495981E-05 47 -0.139475961E-05 48 0.636240983E-06 49 0.148123010E-05 50 0.892841230E-06 51 0.183037931E-05 52 0.768091819E-06 53 0.212275621E-05 54 -0.216645535E-05 55 0.248066396E-05 56 0.856287928E-06 57 0.154640694E-05 58 -0.603923163E-07 59 -0.681925101E-05 60 0.145025417E-04 61 0.348911443E-06 62 -0.142844383E-04 63 0.241114975E-05 64 0.171984663E-05 total 0.293834568E-07 (isppol= 1) Compute the ionic contributions itom itypat polion 1 1 -0.666666667E+00 2 1 0.666666667E+00 3 2 0.666666667E+00 4 2 -0.666666667E+00 5 2 -0.666666667E+00 6 2 0.666666667E+00 total -4.884981308E-14 Summary of the results Electronic Berry phase 2.938345676E-08 Ionic phase -4.884981308E-14 Total phase 2.938340791E-08 Remapping in [-1,1] 2.938340791E-08 Polarization 1.781046488E-10 (a.u. of charge)/bohr^2 Polarization 1.019021500E-08 C/m^2 Computing the polarization (Berry phase) for reciprocal vector: 0.00000 0.00000 0.12500 (in reduced coordinates) 0.00000 0.00000 0.00491 (in cartesian coordinates - atomic units) Number of strings: 64 Number of k points in string: 8 Compute the electronic contribution to polarization istr polberry(istr) 1 0.584395266E-02 2 0.849215525E-02 3 0.770712487E-02 4 0.558581052E-02 5 0.483298660E-02 6 0.558581052E-02 7 0.770712487E-02 8 0.849215525E-02 9 0.849215397E-02 10 0.875351232E-02 11 0.625965968E-02 12 0.507663503E-02 13 0.507663341E-02 14 0.625965964E-02 15 0.875351555E-02 16 0.849215357E-02 17 0.770712567E-02 18 0.625966012E-02 19 0.515811612E-02 20 0.480196523E-02 21 0.515811497E-02 22 0.625966017E-02 23 0.770712508E-02 24 0.875351528E-02 25 0.558580998E-02 26 0.507663344E-02 27 0.480194267E-02 28 0.480193207E-02 29 0.507663297E-02 30 0.558581064E-02 31 0.625965871E-02 32 0.625965963E-02 33 0.483298630E-02 34 0.507664657E-02 35 0.515811322E-02 36 0.507663303E-02 37 0.483299035E-02 38 0.507663303E-02 39 0.515811322E-02 40 0.507664657E-02 41 0.558580998E-02 42 0.625965963E-02 43 0.625965871E-02 44 0.558581064E-02 45 0.507663297E-02 46 0.480193207E-02 47 0.480194267E-02 48 0.507663344E-02 49 0.770712567E-02 50 0.875351528E-02 51 0.770712508E-02 52 0.625966017E-02 53 0.515811497E-02 54 0.480196523E-02 55 0.515811612E-02 56 0.625966012E-02 57 0.849215397E-02 58 0.849215357E-02 59 0.875351555E-02 60 0.625965964E-02 61 0.507663341E-02 62 0.507663503E-02 63 0.625965968E-02 64 0.875351232E-02 total 0.624016335E-02 (isppol= 1) Compute the ionic contributions itom itypat polion 1 1 -0.500000000E+00 2 1 0.500000000E+00 3 2 0.697011750E-01 4 2 -0.697011750E-01 5 2 0.697011750E-01 6 2 -0.697011750E-01 total -1.554312234E-14 Summary of the results Electronic Berry phase 6.240163354E-03 Ionic phase -1.554312234E-14 Total phase 6.240163354E-03 Remapping in [-1,1] 6.240163354E-03 Polarization 1.714224380E-04 (a.u. of charge)/bohr^2 Polarization 9.807893903E-03 C/m^2 scfcv: Constant unreduced E-field: (a. u.) E: 0.000000000E+00 0.000000000E+00 5.000000000E-04 P: -5.052775713E-10 1.781046488E-10 1.714224380E-04 ebar: 0.000000000E+00 0.000000000E+00 1.272325067E-02 pbar: -4.116600426E-08 3.314950923E-08 5.481578156E-02 e: 0.000000000E+00 0.000000000E+00 1.448399718E-03 p: -5.750004468E-08 2.938340791E-08 6.240163354E-03 (S.I.), that is V/m for E, and C/m^2 for P - E: 0.000000000E+00 0.000000000E+00 2.571103160E+08 P: -2.890933572E-08 1.019021500E-08 9.807893903E-03 rhotov : is_hybrid_ncpp= F rhotov : n3xccc= 0 ETOT 26 -565.28848393272 1.262E-11 2.254E-06 2.022E-06 scprqt: = -3.7761600E-01 hartree Anderson (order 2) update: residual square of the potential : 1.3442101335912375E-008 mixing of old trial potentials : 0.43461375447938821 -1.4542687926370260E-002 scfcv_core: previous iteration took 39 [s] ITER STEP NUMBER 27 vtorho : nnsclo_now=1, note that nnsclo,dbl_nnsclo,istep=0 0 27 Total charge density [el/Bohr^3] Maximum= 1.9092E+00 at reduced coord. 0.3704 0.7037 0.9000 Minimum= 8.6592E-04 at reduced coord. 0.6667 0.3333 0.1300 Integrated= 9.2000E+01 Computing the polarization (Berry phase) for reciprocal vector: 0.12500 0.00000 0.00000 (in reduced coordinates) 0.01928 0.01113 0.00000 (in cartesian coordinates - atomic units) Number of strings: 64 Number of k points in string: 8 Compute the electronic contribution to polarization istr polberry(istr) 1 -0.106581639E-05 2 -0.622132909E-06 3 0.133238107E-05 4 -0.260590529E-06 5 -0.117579815E-05 6 -0.260590529E-06 7 0.133238107E-05 8 -0.622132909E-06 9 -0.103229004E-05 10 -0.304986767E-06 11 0.767580962E-06 12 -0.778402024E-06 13 -0.636545708E-07 14 0.277790414E-06 15 0.179017689E-05 16 -0.776935661E-06 17 -0.103158851E-05 18 -0.500108167E-06 19 0.210589366E-06 20 0.216669585E-05 21 0.900552182E-06 22 0.144775029E-05 23 0.104448565E-05 24 -0.471358253E-06 25 -0.101614654E-05 26 -0.735892096E-06 27 0.428133559E-06 28 0.141108942E-06 29 -0.522252036E-06 30 0.112125009E-05 31 0.362241249E-06 32 -0.362617940E-06 33 -0.642986750E-06 34 -0.611421804E-06 35 0.762162824E-06 36 -0.262210638E-05 37 -0.132294245E-05 38 -0.262210638E-05 39 0.762162824E-06 40 -0.611421803E-06 41 -0.101614654E-05 42 -0.362617940E-06 43 0.362241249E-06 44 0.112125009E-05 45 -0.522252036E-06 46 0.141108942E-06 47 0.428133558E-06 48 -0.735892096E-06 49 -0.103158851E-05 50 -0.471358253E-06 51 0.104448565E-05 52 0.144775029E-05 53 0.900552182E-06 54 0.216669585E-05 55 0.210589366E-06 56 -0.500108166E-06 57 -0.103229004E-05 58 -0.776935661E-06 59 0.179017689E-05 60 0.277790414E-06 61 -0.636545708E-07 62 -0.778402024E-06 63 0.767580962E-06 64 -0.304986767E-06 total -0.332298988E-07 (isppol= 1) Compute the ionic contributions itom itypat polion 1 1 0.666666667E+00 2 1 -0.666666667E+00 3 2 -0.666666667E+00 4 2 0.666666667E+00 5 2 0.666666667E+00 6 2 -0.666666667E+00 total -4.884981308E-14 Summary of the results Electronic Berry phase -3.322989878E-08 Ionic phase -4.884981308E-14 Total phase -3.322994763E-08 Remapping in [-1,1] -3.322994763E-08 Polarization -2.014200725E-10 (a.u. of charge)/bohr^2 Polarization -1.152420140E-08 C/m^2 Computing the polarization (Berry phase) for reciprocal vector: 0.00000 0.12500 0.00000 (in reduced coordinates) 0.00000 0.02226 0.00000 (in cartesian coordinates - atomic units) Number of strings: 64 Number of k points in string: 8 Compute the electronic contribution to polarization istr polberry(istr) 1 0.109164077E-05 2 0.583812777E-06 3 -0.147300488E-05 4 0.113517092E-06 5 -0.808694632E-06 6 0.113517092E-06 7 -0.147300488E-05 8 0.583812777E-06 9 0.109313642E-05 10 0.106916865E-05 11 0.152991361E-05 12 -0.106426906E-04 13 0.517360276E-06 14 0.115131801E-04 15 -0.532463211E-05 16 -0.125622932E-06 17 0.103602548E-05 18 0.544793343E-06 19 0.154499071E-05 20 -0.156203033E-05 21 0.162715340E-05 22 0.927372061E-06 23 0.109149160E-05 24 0.583594563E-06 25 0.100076916E-05 26 0.433027305E-06 27 -0.142215060E-05 28 0.375765823E-05 29 -0.150099872E-06 30 -0.482858365E-05 31 0.102544033E-05 32 0.818510040E-06 33 0.724845725E-06 34 0.528875820E-06 35 -0.550122616E-05 36 0.452758230E-06 37 -0.535858032E-06 38 0.452758228E-06 39 -0.550122616E-05 40 0.528875818E-06 41 0.100076916E-05 42 0.818510041E-06 43 0.102544033E-05 44 -0.482858365E-05 45 -0.150099872E-06 46 0.375765823E-05 47 -0.142215060E-05 48 0.433027305E-06 49 0.103602548E-05 50 0.583594563E-06 51 0.109149160E-05 52 0.927372062E-06 53 0.162715340E-05 54 -0.156203033E-05 55 0.154499071E-05 56 0.544793343E-06 57 0.109313642E-05 58 -0.125622932E-06 59 -0.532463211E-05 60 0.115131801E-04 61 0.517360276E-06 62 -0.106426906E-04 63 0.152991361E-05 64 0.106916865E-05 total 0.312023418E-07 (isppol= 1) Compute the ionic contributions itom itypat polion 1 1 -0.666666667E+00 2 1 0.666666667E+00 3 2 0.666666667E+00 4 2 -0.666666667E+00 5 2 -0.666666667E+00 6 2 0.666666667E+00 total -4.884981308E-14 Summary of the results Electronic Berry phase 3.120234178E-08 Ionic phase -4.884981308E-14 Total phase 3.120229293E-08 Remapping in [-1,1] 3.120229293E-08 Polarization 1.891296421E-10 (a.u. of charge)/bohr^2 Polarization 1.082100736E-08 C/m^2 Computing the polarization (Berry phase) for reciprocal vector: 0.00000 0.00000 0.12500 (in reduced coordinates) 0.00000 0.00000 0.00491 (in cartesian coordinates - atomic units) Number of strings: 64 Number of k points in string: 8 Compute the electronic contribution to polarization istr polberry(istr) 1 0.584394691E-02 2 0.849215343E-02 3 0.770712547E-02 4 0.558581515E-02 5 0.483299500E-02 6 0.558581515E-02 7 0.770712547E-02 8 0.849215343E-02 9 0.849215148E-02 10 0.875351472E-02 11 0.625966545E-02 12 0.507663802E-02 13 0.507663716E-02 14 0.625966487E-02 15 0.875351698E-02 16 0.849214986E-02 17 0.770712555E-02 18 0.625966499E-02 19 0.515811965E-02 20 0.480196147E-02 21 0.515811912E-02 22 0.625966544E-02 23 0.770712522E-02 24 0.875351658E-02 25 0.558581504E-02 26 0.507663756E-02 27 0.480194802E-02 28 0.480197003E-02 29 0.507663737E-02 30 0.558581500E-02 31 0.625966421E-02 32 0.625966491E-02 33 0.483299298E-02 34 0.507663749E-02 35 0.515811778E-02 36 0.507663692E-02 37 0.483299524E-02 38 0.507663692E-02 39 0.515811778E-02 40 0.507663749E-02 41 0.558581504E-02 42 0.625966491E-02 43 0.625966421E-02 44 0.558581500E-02 45 0.507663737E-02 46 0.480197003E-02 47 0.480194802E-02 48 0.507663756E-02 49 0.770712555E-02 50 0.875351658E-02 51 0.770712522E-02 52 0.625966544E-02 53 0.515811912E-02 54 0.480196147E-02 55 0.515811965E-02 56 0.625966499E-02 57 0.849215148E-02 58 0.849214986E-02 59 0.875351698E-02 60 0.625966487E-02 61 0.507663716E-02 62 0.507663802E-02 63 0.625966545E-02 64 0.875351472E-02 total 0.624016687E-02 (isppol= 1) Compute the ionic contributions itom itypat polion 1 1 -0.500000000E+00 2 1 0.500000000E+00 3 2 0.697011750E-01 4 2 -0.697011750E-01 5 2 0.697011750E-01 6 2 -0.697011750E-01 total -1.554312234E-14 Summary of the results Electronic Berry phase 6.240166875E-03 Ionic phase -1.554312234E-14 Total phase 6.240166875E-03 Remapping in [-1,1] 6.240166875E-03 Polarization 1.714225347E-04 (a.u. of charge)/bohr^2 Polarization 9.807899436E-03 C/m^2 scfcv: Constant unreduced E-field: (a. u.) E: 0.000000000E+00 0.000000000E+00 5.000000000E-04 P: -3.417739159E-10 1.891296421E-10 1.714225347E-04 ebar: 0.000000000E+00 0.000000000E+00 1.272325067E-02 pbar: -2.784502475E-08 2.726690853E-08 5.481581248E-02 e: 0.000000000E+00 0.000000000E+00 1.448399718E-03 p: -3.322994763E-08 3.120229293E-08 6.240166875E-03 (S.I.), that is V/m for E, and C/m^2 for P - E: 0.000000000E+00 0.000000000E+00 2.571103160E+08 P: -1.955451308E-08 1.082100736E-08 9.807899436E-03 rhotov : is_hybrid_ncpp= F rhotov : n3xccc= 0 ETOT 27 -565.28848393275 -2.638E-11 2.254E-06 9.657E-07 scprqt: = -3.7761598E-01 hartree Anderson (order 2) update: residual square of the potential : 8.3370995701818884E-009 mixing of old trial potentials : 0.26691612048447477 0.27777573436039227 scfcv_core: previous iteration took 39 [s] ITER STEP NUMBER 28 vtorho : nnsclo_now=1, note that nnsclo,dbl_nnsclo,istep=0 0 28 Total charge density [el/Bohr^3] Maximum= 1.9092E+00 at reduced coord. 0.3704 0.6667 0.9000 Minimum= 8.6592E-04 at reduced coord. 0.6667 0.3333 0.1300 Integrated= 9.2000E+01 Computing the polarization (Berry phase) for reciprocal vector: 0.12500 0.00000 0.00000 (in reduced coordinates) 0.01928 0.01113 0.00000 (in cartesian coordinates - atomic units) Number of strings: 64 Number of k points in string: 8 Compute the electronic contribution to polarization istr polberry(istr) 1 -0.818481655E-06 2 -0.590938435E-06 3 0.116573599E-05 4 -0.933568312E-07 5 -0.930042286E-06 6 -0.933568312E-07 7 0.116573599E-05 8 -0.590938435E-06 9 -0.929553079E-06 10 -0.354222842E-06 11 0.702559868E-06 12 -0.847833913E-07 13 -0.163521263E-06 14 -0.118023875E-06 15 0.147253104E-05 16 -0.627012516E-06 17 -0.909398572E-06 18 -0.503382975E-06 19 0.258726484E-06 20 0.187899923E-05 21 0.486555847E-06 22 0.110157902E-05 23 0.856300063E-06 24 -0.467285184E-06 25 -0.797556130E-06 26 -0.669754045E-06 27 0.431545756E-06 28 0.121204501E-06 29 -0.427503311E-06 30 0.107515203E-05 31 0.331191163E-06 32 -0.370849124E-06 33 -0.587277199E-06 34 -0.527589739E-06 35 0.663527497E-06 36 -0.201674164E-05 37 -0.895573742E-06 38 -0.201674164E-05 39 0.663527497E-06 40 -0.527589739E-06 41 -0.797556130E-06 42 -0.370849124E-06 43 0.331191162E-06 44 0.107515203E-05 45 -0.427503311E-06 46 0.121204501E-06 47 0.431545755E-06 48 -0.669754045E-06 49 -0.909398572E-06 50 -0.467285184E-06 51 0.856300064E-06 52 0.110157902E-05 53 0.486555847E-06 54 0.187899923E-05 55 0.258726484E-06 56 -0.503382975E-06 57 -0.929553079E-06 58 -0.627012516E-06 59 0.147253104E-05 60 -0.118023875E-06 61 -0.163521263E-06 62 -0.847833914E-07 63 0.702559867E-06 64 -0.354222842E-06 total -0.225484967E-07 (isppol= 1) Compute the ionic contributions itom itypat polion 1 1 0.666666667E+00 2 1 -0.666666667E+00 3 2 -0.666666667E+00 4 2 0.666666667E+00 5 2 0.666666667E+00 6 2 -0.666666667E+00 total -4.884981308E-14 Summary of the results Electronic Berry phase -2.254849668E-08 Ionic phase -4.884981308E-14 Total phase -2.254854553E-08 Remapping in [-1,1] -2.254854553E-08 Polarization -1.366758000E-10 (a.u. of charge)/bohr^2 Polarization -7.819873296E-09 C/m^2 Computing the polarization (Berry phase) for reciprocal vector: 0.00000 0.12500 0.00000 (in reduced coordinates) 0.00000 0.02226 0.00000 (in cartesian coordinates - atomic units) Number of strings: 64 Number of k points in string: 8 Compute the electronic contribution to polarization istr polberry(istr) 1 0.859054753E-06 2 0.526086418E-06 3 -0.129835035E-05 4 -0.852450303E-07 5 -0.501774420E-06 6 -0.852450304E-07 7 -0.129835035E-05 8 0.526086418E-06 9 0.895455414E-06 10 0.839163673E-06 11 0.108744913E-05 12 -0.773982252E-05 13 0.433726362E-06 14 0.816506902E-05 15 -0.409578604E-05 16 0.135441195E-06 17 0.869730938E-06 18 0.521994110E-06 19 0.112300699E-05 20 -0.111096855E-05 21 0.115429739E-05 22 0.544720759E-06 23 0.776079858E-06 24 0.536630204E-06 25 0.811266464E-06 26 0.393254815E-06 27 -0.118234957E-05 28 0.265522299E-05 29 -0.255793157E-07 30 -0.377865308E-05 31 0.732943096E-06 32 0.702646399E-06 33 0.561781437E-06 34 0.497226780E-06 35 -0.416955062E-05 36 0.111784762E-06 37 -0.263359703E-06 38 0.111784762E-06 39 -0.416955062E-05 40 0.497226779E-06 41 0.811266464E-06 42 0.702646399E-06 43 0.732943096E-06 44 -0.377865308E-05 45 -0.255793160E-07 46 0.265522299E-05 47 -0.118234957E-05 48 0.393254815E-06 49 0.869730938E-06 50 0.536630204E-06 51 0.776079858E-06 52 0.544720759E-06 53 0.115429739E-05 54 -0.111096855E-05 55 0.112300699E-05 56 0.521994110E-06 57 0.895455414E-06 58 0.135441195E-06 59 -0.409578604E-05 60 0.816506902E-05 61 0.433726362E-06 62 -0.773982252E-05 63 0.108744913E-05 64 0.839163673E-06 total 0.110857103E-07 (isppol= 1) Compute the ionic contributions itom itypat polion 1 1 -0.666666667E+00 2 1 0.666666667E+00 3 2 0.666666667E+00 4 2 -0.666666667E+00 5 2 -0.666666667E+00 6 2 0.666666667E+00 total -4.884981308E-14 Summary of the results Electronic Berry phase 1.108571033E-08 Ionic phase -4.884981308E-14 Total phase 1.108566148E-08 Remapping in [-1,1] 1.108566148E-08 Polarization 6.719465112E-11 (a.u. of charge)/bohr^2 Polarization 3.844525937E-09 C/m^2 Computing the polarization (Berry phase) for reciprocal vector: 0.00000 0.00000 0.12500 (in reduced coordinates) 0.00000 0.00000 0.00491 (in cartesian coordinates - atomic units) Number of strings: 64 Number of k points in string: 8 Compute the electronic contribution to polarization istr polberry(istr) 1 0.584395598E-02 2 0.849215235E-02 3 0.770713024E-02 4 0.558581680E-02 5 0.483299228E-02 6 0.558581680E-02 7 0.770713024E-02 8 0.849215235E-02 9 0.849215141E-02 10 0.875351362E-02 11 0.625966172E-02 12 0.507663580E-02 13 0.507663467E-02 14 0.625966196E-02 15 0.875351502E-02 16 0.849215124E-02 17 0.770713022E-02 18 0.625966219E-02 19 0.515811592E-02 20 0.480196262E-02 21 0.515811499E-02 22 0.625966206E-02 23 0.770713007E-02 24 0.875351474E-02 25 0.558581665E-02 26 0.507663498E-02 27 0.480195064E-02 28 0.480194381E-02 29 0.507663484E-02 30 0.558581703E-02 31 0.625966185E-02 32 0.625966215E-02 33 0.483299203E-02 34 0.507664054E-02 35 0.515811407E-02 36 0.507663509E-02 37 0.483299349E-02 38 0.507663509E-02 39 0.515811407E-02 40 0.507664054E-02 41 0.558581665E-02 42 0.625966215E-02 43 0.625966185E-02 44 0.558581703E-02 45 0.507663484E-02 46 0.480194381E-02 47 0.480195064E-02 48 0.507663498E-02 49 0.770713022E-02 50 0.875351474E-02 51 0.770713007E-02 52 0.625966206E-02 53 0.515811499E-02 54 0.480196262E-02 55 0.515811592E-02 56 0.625966219E-02 57 0.849215141E-02 58 0.849215124E-02 59 0.875351502E-02 60 0.625966196E-02 61 0.507663467E-02 62 0.507663580E-02 63 0.625966172E-02 64 0.875351362E-02 total 0.624016551E-02 (isppol= 1) Compute the ionic contributions itom itypat polion 1 1 -0.500000000E+00 2 1 0.500000000E+00 3 2 0.697011750E-01 4 2 -0.697011750E-01 5 2 0.697011750E-01 6 2 -0.697011750E-01 total -1.554312234E-14 Summary of the results Electronic Berry phase 6.240165506E-03 Ionic phase -1.554312234E-14 Total phase 6.240165506E-03 Remapping in [-1,1] 6.240165506E-03 Polarization 1.714224971E-04 (a.u. of charge)/bohr^2 Polarization 9.807897284E-03 C/m^2 scfcv: Constant unreduced E-field: (a. u.) E: 0.000000000E+00 0.000000000E+00 5.000000000E-04 P: -1.966144697E-10 6.719465112E-11 1.714224971E-04 ebar: 0.000000000E+00 0.000000000E+00 1.272325067E-02 pbar: -1.601858574E-08 1.275033734E-08 5.481580045E-02 e: 0.000000000E+00 0.000000000E+00 1.448399718E-03 p: -2.254854553E-08 1.108566148E-08 6.240165506E-03 (S.I.), that is V/m for E, and C/m^2 for P - E: 0.000000000E+00 0.000000000E+00 2.571103160E+08 P: -1.124924999E-08 3.844525937E-09 9.807897284E-03 rhotov : is_hybrid_ncpp= F rhotov : n3xccc= 0 ETOT 28 -565.28848393275 -4.775E-12 2.254E-06 8.788E-07 scprqt: = -3.7761600E-01 hartree Anderson (order 2) update: residual square of the potential : 4.4496472851193113E-009 mixing of old trial potentials : 0.20940854810573475 -0.55307159521703797 scfcv_core: previous iteration took 39 [s] ITER STEP NUMBER 29 vtorho : nnsclo_now=1, note that nnsclo,dbl_nnsclo,istep=0 0 29 Total charge density [el/Bohr^3] Maximum= 1.9092E+00 at reduced coord. 0.3704 0.7037 0.9000 Minimum= 8.6592E-04 at reduced coord. 0.6667 0.3333 0.1300 Integrated= 9.2000E+01 Computing the polarization (Berry phase) for reciprocal vector: 0.12500 0.00000 0.00000 (in reduced coordinates) 0.01928 0.01113 0.00000 (in cartesian coordinates - atomic units) Number of strings: 64 Number of k points in string: 8 Compute the electronic contribution to polarization istr polberry(istr) 1 -0.742403986E-06 2 -0.583568764E-06 3 0.868083304E-06 4 -0.676608390E-09 5 -0.648543713E-06 6 -0.676608437E-09 7 0.868083304E-06 8 -0.583568764E-06 9 -0.743471314E-06 10 -0.417401013E-06 11 0.548296808E-06 12 -0.307239497E-06 13 -0.119458810E-06 14 0.376152505E-06 15 0.111591044E-05 16 -0.651634308E-06 17 -0.733945021E-06 18 -0.519897566E-06 19 0.223097106E-06 20 0.141176431E-05 21 0.315775479E-06 22 0.102953623E-05 23 0.663098280E-06 24 -0.497070324E-06 25 -0.701801098E-06 26 -0.636605597E-06 27 0.331442226E-06 28 0.254473618E-06 29 -0.260260421E-06 30 0.795256457E-06 31 0.295900365E-06 32 -0.427238252E-06 33 -0.628736572E-06 34 -0.562800081E-06 35 0.427232854E-06 36 -0.118179947E-05 37 -0.561762963E-06 38 -0.118179947E-05 39 0.427232853E-06 40 -0.562800081E-06 41 -0.701801098E-06 42 -0.427238252E-06 43 0.295900364E-06 44 0.795256458E-06 45 -0.260260421E-06 46 0.254473618E-06 47 0.331442226E-06 48 -0.636605597E-06 49 -0.733945021E-06 50 -0.497070324E-06 51 0.663098280E-06 52 0.102953623E-05 53 0.315775479E-06 54 0.141176431E-05 55 0.223097106E-06 56 -0.519897566E-06 57 -0.743471314E-06 58 -0.651634308E-06 59 0.111591044E-05 60 0.376152505E-06 61 -0.119458811E-06 62 -0.307239497E-06 63 0.548296809E-06 64 -0.417401013E-06 total -0.306116181E-07 (isppol= 1) Compute the ionic contributions itom itypat polion 1 1 0.666666667E+00 2 1 -0.666666667E+00 3 2 -0.666666667E+00 4 2 0.666666667E+00 5 2 0.666666667E+00 6 2 -0.666666667E+00 total -4.884981308E-14 Summary of the results Electronic Berry phase -3.061161815E-08 Ionic phase -4.884981308E-14 Total phase -3.061166700E-08 Remapping in [-1,1] -3.061166700E-08 Polarization -1.855496209E-10 (a.u. of charge)/bohr^2 Polarization -1.061617730E-08 C/m^2 Computing the polarization (Berry phase) for reciprocal vector: 0.00000 0.12500 0.00000 (in reduced coordinates) 0.00000 0.02226 0.00000 (in cartesian coordinates - atomic units) Number of strings: 64 Number of k points in string: 8 Compute the electronic contribution to polarization istr polberry(istr) 1 0.725135061E-06 2 0.540055374E-06 3 -0.989128326E-06 4 -0.145401310E-06 5 -0.342613288E-06 6 -0.145401310E-06 7 -0.989128326E-06 8 0.540055374E-06 9 0.744412578E-06 10 0.757171761E-06 11 0.664032666E-06 12 -0.605722093E-05 13 0.309146478E-06 14 0.614870233E-05 15 -0.297669367E-05 16 0.277774386E-06 17 0.732280964E-06 18 0.553112009E-06 19 0.766222358E-06 20 -0.108012379E-05 21 0.769312354E-06 22 0.308835946E-06 23 0.545612248E-06 24 0.567418813E-06 25 0.705693989E-06 26 0.464648858E-06 27 -0.946607423E-06 28 0.197961076E-05 29 -0.201086216E-07 30 -0.298476237E-05 31 0.524659354E-06 32 0.666119878E-06 33 0.652010431E-06 34 0.524646484E-06 35 -0.303023508E-05 36 -0.554470214E-07 37 -0.258904373E-06 38 -0.554470247E-07 39 -0.303023508E-05 40 0.524646481E-06 41 0.705693989E-06 42 0.666119878E-06 43 0.524659354E-06 44 -0.298476237E-05 45 -0.201086213E-07 46 0.197961076E-05 47 -0.946607423E-06 48 0.464648858E-06 49 0.732280964E-06 50 0.567418813E-06 51 0.545612249E-06 52 0.308835945E-06 53 0.769312354E-06 54 -0.108012379E-05 55 0.766222358E-06 56 0.553112008E-06 57 0.744412578E-06 58 0.277774385E-06 59 -0.297669367E-05 60 0.614870233E-05 61 0.309146477E-06 62 -0.605722093E-05 63 0.664032666E-06 64 0.757171761E-06 total 0.203610923E-07 (isppol= 1) Compute the ionic contributions itom itypat polion 1 1 -0.666666667E+00 2 1 0.666666667E+00 3 2 0.666666667E+00 4 2 -0.666666667E+00 5 2 -0.666666667E+00 6 2 0.666666667E+00 total -4.884981308E-14 Summary of the results Electronic Berry phase 2.036109231E-08 Ionic phase -4.884981308E-14 Total phase 2.036104346E-08 Remapping in [-1,1] 2.036104346E-08 Polarization 1.234164705E-10 (a.u. of charge)/bohr^2 Polarization 7.061243920E-09 C/m^2 Computing the polarization (Berry phase) for reciprocal vector: 0.00000 0.00000 0.12500 (in reduced coordinates) 0.00000 0.00000 0.00491 (in cartesian coordinates - atomic units) Number of strings: 64 Number of k points in string: 8 Compute the electronic contribution to polarization istr polberry(istr) 1 0.584394648E-02 2 0.849214748E-02 3 0.770712016E-02 4 0.558581291E-02 5 0.483299039E-02 6 0.558581291E-02 7 0.770712016E-02 8 0.849214748E-02 9 0.849214702E-02 10 0.875350786E-02 11 0.625965919E-02 12 0.507663327E-02 13 0.507663212E-02 14 0.625965943E-02 15 0.875350859E-02 16 0.849214614E-02 17 0.770711927E-02 18 0.625965895E-02 19 0.515811445E-02 20 0.480195584E-02 21 0.515811440E-02 22 0.625965928E-02 23 0.770711907E-02 24 0.875350844E-02 25 0.558581302E-02 26 0.507663270E-02 27 0.480194883E-02 28 0.480196111E-02 29 0.507663234E-02 30 0.558581279E-02 31 0.625965902E-02 32 0.625965903E-02 33 0.483299027E-02 34 0.507663295E-02 35 0.515811337E-02 36 0.507663235E-02 37 0.483299088E-02 38 0.507663235E-02 39 0.515811337E-02 40 0.507663295E-02 41 0.558581302E-02 42 0.625965903E-02 43 0.625965902E-02 44 0.558581279E-02 45 0.507663234E-02 46 0.480196111E-02 47 0.480194883E-02 48 0.507663270E-02 49 0.770711927E-02 50 0.875350844E-02 51 0.770711907E-02 52 0.625965928E-02 53 0.515811440E-02 54 0.480195584E-02 55 0.515811445E-02 56 0.625965895E-02 57 0.849214702E-02 58 0.849214614E-02 59 0.875350859E-02 60 0.625965943E-02 61 0.507663212E-02 62 0.507663327E-02 63 0.625965919E-02 64 0.875350786E-02 total 0.624016189E-02 (isppol= 1) Compute the ionic contributions itom itypat polion 1 1 -0.500000000E+00 2 1 0.500000000E+00 3 2 0.697011750E-01 4 2 -0.697011750E-01 5 2 0.697011750E-01 6 2 -0.697011750E-01 total -1.554312234E-14 Summary of the results Electronic Berry phase 6.240161888E-03 Ionic phase -1.554312234E-14 Total phase 6.240161888E-03 Remapping in [-1,1] 6.240161888E-03 Polarization 1.714223977E-04 (a.u. of charge)/bohr^2 Polarization 9.807891598E-03 C/m^2 scfcv: Constant unreduced E-field: (a. u.) E: 0.000000000E+00 0.000000000E+00 5.000000000E-04 P: -2.855087796E-10 1.234164705E-10 1.714223977E-04 ebar: 0.000000000E+00 0.000000000E+00 1.272325067E-02 pbar: -2.326098823E-08 2.033837435E-08 5.481576867E-02 e: 0.000000000E+00 0.000000000E+00 1.448399718E-03 p: -3.061166700E-08 2.036104346E-08 6.240161888E-03 (S.I.), that is V/m for E, and C/m^2 for P - E: 0.000000000E+00 0.000000000E+00 2.571103160E+08 P: -1.633531672E-08 7.061243920E-09 9.807891598E-03 rhotov : is_hybrid_ncpp= F rhotov : n3xccc= 0 ETOT 29 -565.28848393275 0.000E+00 2.254E-06 5.249E-07 scprqt: = -3.7761599E-01 hartree At SCF step 29, etot is converged : for the second time, diff in etot= 0.000E+00 < toldfe= 1.000E-11 Computing the polarization (Berry phase) for reciprocal vector: 0.12500 0.00000 0.00000 (in reduced coordinates) 0.01928 0.01113 0.00000 (in cartesian coordinates - atomic units) Number of strings: 64 Number of k points in string: 8 Compute the electronic contribution to polarization istr polberry(istr) 1 -0.742403986E-06 2 -0.583568764E-06 3 0.868083304E-06 4 -0.676608390E-09 5 -0.648543713E-06 6 -0.676608437E-09 7 0.868083304E-06 8 -0.583568764E-06 9 -0.743471314E-06 10 -0.417401013E-06 11 0.548296808E-06 12 -0.307239497E-06 13 -0.119458810E-06 14 0.376152505E-06 15 0.111591044E-05 16 -0.651634308E-06 17 -0.733945021E-06 18 -0.519897566E-06 19 0.223097106E-06 20 0.141176431E-05 21 0.315775479E-06 22 0.102953623E-05 23 0.663098280E-06 24 -0.497070324E-06 25 -0.701801098E-06 26 -0.636605597E-06 27 0.331442226E-06 28 0.254473618E-06 29 -0.260260421E-06 30 0.795256457E-06 31 0.295900365E-06 32 -0.427238252E-06 33 -0.628736572E-06 34 -0.562800081E-06 35 0.427232854E-06 36 -0.118179947E-05 37 -0.561762963E-06 38 -0.118179947E-05 39 0.427232853E-06 40 -0.562800081E-06 41 -0.701801098E-06 42 -0.427238252E-06 43 0.295900364E-06 44 0.795256458E-06 45 -0.260260421E-06 46 0.254473618E-06 47 0.331442226E-06 48 -0.636605597E-06 49 -0.733945021E-06 50 -0.497070324E-06 51 0.663098280E-06 52 0.102953623E-05 53 0.315775479E-06 54 0.141176431E-05 55 0.223097106E-06 56 -0.519897566E-06 57 -0.743471314E-06 58 -0.651634308E-06 59 0.111591044E-05 60 0.376152505E-06 61 -0.119458811E-06 62 -0.307239497E-06 63 0.548296809E-06 64 -0.417401013E-06 total -0.306116181E-07 (isppol= 1) Compute the ionic contributions itom itypat polion 1 1 0.666666667E+00 2 1 -0.666666667E+00 3 2 -0.666666667E+00 4 2 0.666666667E+00 5 2 0.666666667E+00 6 2 -0.666666667E+00 total -4.884981308E-14 Summary of the results Electronic Berry phase -3.061161815E-08 Ionic phase -4.884981308E-14 Total phase -3.061166700E-08 Remapping in [-1,1] -3.061166700E-08 Polarization -1.855496209E-10 (a.u. of charge)/bohr^2 Polarization -1.061617730E-08 C/m^2 Computing the polarization (Berry phase) for reciprocal vector: 0.00000 0.12500 0.00000 (in reduced coordinates) 0.00000 0.02226 0.00000 (in cartesian coordinates - atomic units) Number of strings: 64 Number of k points in string: 8 Compute the electronic contribution to polarization istr polberry(istr) 1 0.725135061E-06 2 0.540055374E-06 3 -0.989128326E-06 4 -0.145401310E-06 5 -0.342613288E-06 6 -0.145401310E-06 7 -0.989128326E-06 8 0.540055374E-06 9 0.744412578E-06 10 0.757171761E-06 11 0.664032666E-06 12 -0.605722093E-05 13 0.309146478E-06 14 0.614870233E-05 15 -0.297669367E-05 16 0.277774386E-06 17 0.732280964E-06 18 0.553112009E-06 19 0.766222358E-06 20 -0.108012379E-05 21 0.769312354E-06 22 0.308835946E-06 23 0.545612248E-06 24 0.567418813E-06 25 0.705693989E-06 26 0.464648858E-06 27 -0.946607423E-06 28 0.197961076E-05 29 -0.201086216E-07 30 -0.298476237E-05 31 0.524659354E-06 32 0.666119878E-06 33 0.652010431E-06 34 0.524646484E-06 35 -0.303023508E-05 36 -0.554470214E-07 37 -0.258904373E-06 38 -0.554470247E-07 39 -0.303023508E-05 40 0.524646481E-06 41 0.705693989E-06 42 0.666119878E-06 43 0.524659354E-06 44 -0.298476237E-05 45 -0.201086213E-07 46 0.197961076E-05 47 -0.946607423E-06 48 0.464648858E-06 49 0.732280964E-06 50 0.567418813E-06 51 0.545612249E-06 52 0.308835945E-06 53 0.769312354E-06 54 -0.108012379E-05 55 0.766222358E-06 56 0.553112008E-06 57 0.744412578E-06 58 0.277774385E-06 59 -0.297669367E-05 60 0.614870233E-05 61 0.309146477E-06 62 -0.605722093E-05 63 0.664032666E-06 64 0.757171761E-06 total 0.203610923E-07 (isppol= 1) Compute the ionic contributions itom itypat polion 1 1 -0.666666667E+00 2 1 0.666666667E+00 3 2 0.666666667E+00 4 2 -0.666666667E+00 5 2 -0.666666667E+00 6 2 0.666666667E+00 total -4.884981308E-14 Summary of the results Electronic Berry phase 2.036109231E-08 Ionic phase -4.884981308E-14 Total phase 2.036104346E-08 Remapping in [-1,1] 2.036104346E-08 Polarization 1.234164705E-10 (a.u. of charge)/bohr^2 Polarization 7.061243920E-09 C/m^2 Computing the polarization (Berry phase) for reciprocal vector: 0.00000 0.00000 0.12500 (in reduced coordinates) 0.00000 0.00000 0.00491 (in cartesian coordinates - atomic units) Number of strings: 64 Number of k points in string: 8 Compute the electronic contribution to polarization istr polberry(istr) 1 0.584394648E-02 2 0.849214748E-02 3 0.770712016E-02 4 0.558581291E-02 5 0.483299039E-02 6 0.558581291E-02 7 0.770712016E-02 8 0.849214748E-02 9 0.849214702E-02 10 0.875350786E-02 11 0.625965919E-02 12 0.507663327E-02 13 0.507663212E-02 14 0.625965943E-02 15 0.875350859E-02 16 0.849214614E-02 17 0.770711927E-02 18 0.625965895E-02 19 0.515811445E-02 20 0.480195584E-02 21 0.515811440E-02 22 0.625965928E-02 23 0.770711907E-02 24 0.875350844E-02 25 0.558581302E-02 26 0.507663270E-02 27 0.480194883E-02 28 0.480196111E-02 29 0.507663234E-02 30 0.558581279E-02 31 0.625965902E-02 32 0.625965903E-02 33 0.483299027E-02 34 0.507663295E-02 35 0.515811337E-02 36 0.507663235E-02 37 0.483299088E-02 38 0.507663235E-02 39 0.515811337E-02 40 0.507663295E-02 41 0.558581302E-02 42 0.625965903E-02 43 0.625965902E-02 44 0.558581279E-02 45 0.507663234E-02 46 0.480196111E-02 47 0.480194883E-02 48 0.507663270E-02 49 0.770711927E-02 50 0.875350844E-02 51 0.770711907E-02 52 0.625965928E-02 53 0.515811440E-02 54 0.480195584E-02 55 0.515811445E-02 56 0.625965895E-02 57 0.849214702E-02 58 0.849214614E-02 59 0.875350859E-02 60 0.625965943E-02 61 0.507663212E-02 62 0.507663327E-02 63 0.625965919E-02 64 0.875350786E-02 total 0.624016189E-02 (isppol= 1) Compute the ionic contributions itom itypat polion 1 1 -0.500000000E+00 2 1 0.500000000E+00 3 2 0.697011750E-01 4 2 -0.697011750E-01 5 2 0.697011750E-01 6 2 -0.697011750E-01 total -1.554312234E-14 Summary of the results Electronic Berry phase 6.240161888E-03 Ionic phase -1.554312234E-14 Total phase 6.240161888E-03 Remapping in [-1,1] 6.240161888E-03 Polarization 1.714223977E-04 (a.u. of charge)/bohr^2 Polarization 9.807891598E-03 C/m^2 Stress tensor under a constant electric field: ====> STARTING DFT-D3 computation Begin the computation of the Coordination Numbers (CN) required for DFT-D3 energy corrections... ... Done. max(CN) = 8.10191 (atom 1) ; min(CN) = 3.74780 (atom 5) Begin the computation of the C6(CN) required for DFT-D3 energy corrections... ... Done. max(C6) =******** ; min(C6) =******** Begin the computation of pair-wise term of DFT-D3 energy contribution... ...Done. Cartesian components of Maxwell stress tensor (hartree/bohr^3) Maxstr(1 1)= -7.91571747E-10 Maxstr(3 2)= 0.00000000E+00 Maxstr(2 2)= -7.91571747E-10 Maxstr(3 1)= 0.00000000E+00 Maxstr(3 3)= 7.91571747E-10 Maxstr(2 1)= 0.00000000E+00 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 4.56034581E-02 sigma(3 2)= -2.50745761E-12 sigma(2 2)= 4.56034581E-02 sigma(3 1)= 5.36349544E-13 sigma(3 3)= 4.53271742E-02 sigma(2 1)= -7.04552012E-13 fftdatar_write: About to write data to: abo_DS1_DEN with iomode IO_MODE_FORTRAN IO operation completed. cpu_time: 0.0 [s], walltime: 0.0 [s] ================================================================================ ----iterations are completed or convergence reached---- === Gap info === Not enough states to calculate the band gap. Mean square residual over all n,k,spin= 22.790E-08; max= 22.538E-07 0.0000 0.0000 0.0000 1 2.21700E-06 kpt; spin; max resid(k); each band: 6.99E-09 3.71E-09 1.22E-07 1.22E-07 3.15E-08 3.15E-08 8.60E-08 8.60E-08 2.14E-07 2.14E-07 9.29E-08 1.03E-07 1.03E-07 3.32E-08 3.32E-08 1.01E-07 1.13E-07 1.13E-07 5.09E-08 5.09E-08 8.62E-08 8.62E-08 3.20E-08 3.91E-08 3.48E-08 3.48E-08 3.45E-08 3.45E-08 2.67E-09 3.97E-09 4.95E-09 7.19E-09 3.61E-08 5.80E-08 4.82E-07 4.82E-07 5.01E-07 5.01E-07 3.15E-07 7.92E-07 7.92E-07 8.81E-07 8.81E-07 2.22E-06 5.29E-07 7.75E-07 0.1250 0.0000 0.0000 1 2.16976E-06 kpt; spin; max resid(k); each band: 4.77E-09 5.71E-09 1.47E-07 8.76E-08 2.13E-07 9.25E-08 8.67E-08 3.56E-08 1.19E-07 9.03E-08 9.09E-08 9.63E-08 9.43E-08 1.05E-07 6.74E-08 8.30E-08 3.80E-08 9.99E-08 1.08E-07 6.55E-08 5.17E-08 8.27E-08 4.27E-08 4.38E-08 4.27E-08 4.39E-08 3.54E-08 3.59E-08 4.35E-09 3.98E-09 1.62E-08 9.32E-09 8.27E-08 1.30E-07 4.31E-07 3.81E-07 4.07E-07 4.99E-07 5.28E-07 1.27E-06 7.51E-07 8.64E-07 9.09E-07 2.17E-06 7.42E-07 5.96E-07 0.2500 0.0000 0.0000 1 2.25376E-06 kpt; spin; max resid(k); each band: 5.87E-09 5.39E-09 1.29E-07 1.22E-07 1.27E-07 8.34E-08 1.09E-07 1.30E-07 9.57E-08 8.46E-08 8.28E-08 1.00E-07 1.11E-07 7.48E-08 1.23E-07 9.94E-08 1.05E-07 8.55E-08 5.21E-08 1.20E-07 1.05E-07 5.10E-08 4.91E-08 4.97E-08 6.02E-08 6.60E-08 3.82E-08 3.79E-08 7.28E-09 4.05E-09 2.67E-08 1.79E-08 2.03E-07 3.37E-07 2.10E-07 3.70E-07 4.49E-07 1.04E-06 6.24E-07 7.33E-07 5.55E-07 6.54E-07 7.72E-07 2.25E-06 4.97E-07 4.78E-07 0.3750 0.0000 0.0000 1 1.50929E-06 kpt; spin; max resid(k); each band: 5.61E-09 5.67E-09 1.58E-07 7.59E-08 1.28E-07 1.39E-07 8.90E-08 6.21E-08 1.15E-07 8.62E-08 8.80E-08 9.77E-08 9.07E-08 5.30E-08 5.72E-08 1.07E-07 7.73E-08 9.71E-08 1.20E-07 1.04E-07 1.11E-07 9.39E-08 4.58E-08 4.54E-08 3.97E-08 3.80E-08 7.67E-08 7.13E-08 6.69E-09 4.07E-09 1.82E-08 1.33E-08 1.04E-07 1.32E-07 4.48E-07 3.59E-07 6.06E-07 8.45E-07 3.87E-07 4.57E-07 7.48E-07 1.51E-06 6.89E-07 9.16E-07 4.13E-07 5.06E-07 0.5000 0.0000 0.0000 1 1.15798E-06 kpt; spin; max resid(k); each band: 6.03E-09 7.56E-09 5.20E-08 1.17E-07 9.62E-08 1.05E-07 2.03E-07 6.30E-08 9.61E-08 1.70E-07 1.79E-07 1.28E-07 1.59E-07 5.20E-08 1.45E-07 7.58E-08 1.85E-07 1.59E-07 1.16E-07 8.47E-08 1.19E-07 6.22E-08 4.62E-08 4.12E-08 4.01E-08 3.87E-08 7.96E-08 7.09E-08 6.11E-09 3.89E-09 5.99E-09 5.80E-09 8.13E-08 1.03E-07 4.66E-07 4.82E-07 3.97E-07 9.11E-07 2.31E-07 2.67E-07 7.07E-07 1.16E-06 7.81E-07 1.11E-06 5.18E-07 5.73E-07 0.0000 0.1250 0.0000 1 2.16976E-06 kpt; spin; max resid(k); each band: 4.77E-09 5.71E-09 1.47E-07 8.76E-08 2.13E-07 9.25E-08 8.67E-08 3.56E-08 1.19E-07 9.03E-08 9.09E-08 9.63E-08 9.43E-08 1.05E-07 6.74E-08 8.30E-08 3.80E-08 9.99E-08 1.08E-07 6.55E-08 5.17E-08 8.27E-08 4.27E-08 4.38E-08 4.27E-08 4.39E-08 3.54E-08 3.59E-08 4.35E-09 3.98E-09 1.62E-08 9.32E-09 8.27E-08 1.30E-07 4.31E-07 3.81E-07 4.07E-07 4.99E-07 5.28E-07 1.27E-06 7.51E-07 8.64E-07 9.09E-07 2.17E-06 7.42E-07 5.96E-07 0.1250 0.1250 0.0000 1 2.20307E-06 kpt; spin; max resid(k); each band: 6.02E-09 6.24E-09 1.25E-07 1.42E-07 1.75E-07 9.42E-08 8.36E-08 1.69E-07 7.68E-08 9.85E-08 8.65E-08 5.79E-08 1.02E-07 1.02E-07 1.32E-07 1.11E-07 1.20E-07 9.08E-08 7.47E-08 9.85E-08 1.46E-07 5.32E-08 4.37E-08 4.90E-08 5.34E-08 6.13E-08 4.43E-08 4.24E-08 6.85E-09 3.82E-09 2.60E-08 1.66E-08 1.96E-07 4.02E-07 2.24E-07 2.04E-07 4.31E-07 1.20E-06 6.23E-07 9.41E-07 5.06E-07 5.90E-07 9.41E-07 2.20E-06 5.82E-07 4.41E-07 0.2500 0.1250 0.0000 1 1.61320E-06 kpt; spin; max resid(k); each band: 5.47E-09 5.19E-09 1.43E-07 9.27E-08 8.43E-08 1.06E-07 6.84E-08 1.21E-07 7.33E-08 7.63E-08 9.80E-08 9.27E-08 7.89E-08 5.87E-08 5.73E-08 1.04E-07 1.11E-07 8.43E-08 1.16E-07 1.27E-07 1.13E-07 5.23E-08 4.21E-08 4.79E-08 4.57E-08 4.35E-08 7.29E-08 7.37E-08 7.21E-09 4.09E-09 2.70E-08 2.13E-08 2.35E-07 3.27E-07 1.77E-07 4.28E-07 6.30E-07 5.50E-07 4.39E-07 8.33E-07 5.78E-07 7.30E-07 9.07E-07 1.61E-06 4.52E-07 4.56E-07 0.3750 0.1250 0.0000 1 1.24955E-06 kpt; spin; max resid(k); each band: 6.00E-09 4.97E-09 1.03E-07 8.39E-08 1.15E-07 8.64E-08 1.18E-07 6.08E-08 9.88E-08 9.13E-08 1.27E-07 1.05E-07 8.13E-08 8.78E-08 8.82E-08 1.34E-07 6.22E-08 8.27E-08 9.70E-08 1.18E-07 9.61E-08 1.08E-07 4.49E-08 4.24E-08 4.35E-08 4.30E-08 8.04E-08 8.20E-08 5.98E-09 4.14E-09 1.74E-08 1.50E-08 1.10E-07 1.53E-07 3.55E-07 3.95E-07 3.80E-07 8.29E-07 3.44E-07 5.37E-07 6.35E-07 9.19E-07 8.64E-07 1.25E-06 4.23E-07 5.66E-07 0.5000 0.1250 0.0000 1 1.24955E-06 kpt; spin; max resid(k); each band: 6.00E-09 4.97E-09 1.03E-07 8.39E-08 1.15E-07 8.64E-08 1.18E-07 6.08E-08 9.88E-08 9.13E-08 1.27E-07 1.05E-07 8.13E-08 8.78E-08 8.82E-08 1.34E-07 6.22E-08 8.27E-08 9.70E-08 1.18E-07 9.61E-08 1.08E-07 4.49E-08 4.24E-08 4.35E-08 4.30E-08 8.04E-08 8.20E-08 5.98E-09 4.14E-09 1.74E-08 1.50E-08 1.10E-07 1.53E-07 3.55E-07 3.95E-07 3.80E-07 8.29E-07 3.44E-07 5.37E-07 6.35E-07 9.19E-07 8.64E-07 1.25E-06 4.23E-07 5.66E-07 -0.3750 0.1250 0.0000 1 1.61320E-06 kpt; spin; max resid(k); each band: 5.47E-09 5.19E-09 1.43E-07 9.27E-08 8.43E-08 1.06E-07 6.84E-08 1.21E-07 7.33E-08 7.63E-08 9.80E-08 9.27E-08 7.89E-08 5.87E-08 5.73E-08 1.04E-07 1.11E-07 8.43E-08 1.16E-07 1.27E-07 1.13E-07 5.23E-08 4.21E-08 4.79E-08 4.57E-08 4.35E-08 7.29E-08 7.37E-08 7.21E-09 4.09E-09 2.70E-08 2.13E-08 2.35E-07 3.27E-07 1.77E-07 4.28E-07 6.30E-07 5.50E-07 4.39E-07 8.33E-07 5.79E-07 7.30E-07 9.07E-07 1.61E-06 4.52E-07 4.56E-07 -0.2500 0.1250 0.0000 1 2.20307E-06 kpt; spin; max resid(k); each band: 6.02E-09 6.24E-09 1.25E-07 1.42E-07 1.75E-07 9.42E-08 8.36E-08 1.69E-07 7.68E-08 9.85E-08 8.65E-08 5.79E-08 1.02E-07 1.02E-07 1.32E-07 1.11E-07 1.20E-07 9.08E-08 7.47E-08 9.85E-08 1.46E-07 5.32E-08 4.37E-08 4.90E-08 5.34E-08 6.13E-08 4.43E-08 4.24E-08 6.85E-09 3.82E-09 2.60E-08 1.66E-08 1.96E-07 4.02E-07 2.24E-07 2.04E-07 4.31E-07 1.20E-06 6.23E-07 9.41E-07 5.06E-07 5.90E-07 9.41E-07 2.20E-06 5.82E-07 4.41E-07 -0.1250 0.1250 0.0000 1 2.16976E-06 kpt; spin; max resid(k); each band: 4.77E-09 5.71E-09 1.47E-07 8.76E-08 2.13E-07 9.25E-08 8.67E-08 3.56E-08 1.19E-07 9.03E-08 9.09E-08 9.63E-08 9.43E-08 1.05E-07 6.74E-08 8.30E-08 3.80E-08 9.99E-08 1.08E-07 6.55E-08 5.17E-08 8.27E-08 4.27E-08 4.38E-08 4.27E-08 4.39E-08 3.54E-08 3.59E-08 4.35E-09 3.98E-09 1.62E-08 9.32E-09 8.27E-08 1.30E-07 4.31E-07 3.81E-07 4.07E-07 4.99E-07 5.28E-07 1.27E-06 7.51E-07 8.64E-07 9.09E-07 2.17E-06 7.42E-07 5.96E-07 0.0000 0.2500 0.0000 1 2.25376E-06 kpt; spin; max resid(k); each band: 5.87E-09 5.39E-09 1.29E-07 1.22E-07 1.27E-07 8.34E-08 1.09E-07 1.30E-07 9.57E-08 8.46E-08 8.28E-08 1.00E-07 1.11E-07 7.48E-08 1.23E-07 9.94E-08 1.05E-07 8.55E-08 5.21E-08 1.20E-07 1.05E-07 5.10E-08 4.91E-08 4.97E-08 6.02E-08 6.60E-08 3.82E-08 3.79E-08 7.28E-09 4.05E-09 2.67E-08 1.79E-08 2.03E-07 3.37E-07 2.10E-07 3.70E-07 4.49E-07 1.04E-06 6.24E-07 7.33E-07 5.55E-07 6.54E-07 7.72E-07 2.25E-06 4.97E-07 4.78E-07 0.1250 0.2500 0.0000 1 1.61320E-06 kpt; spin; max resid(k); each band: 5.47E-09 5.19E-09 1.43E-07 9.27E-08 8.43E-08 1.06E-07 6.84E-08 1.21E-07 7.33E-08 7.63E-08 9.80E-08 9.27E-08 7.89E-08 5.87E-08 5.73E-08 1.04E-07 1.11E-07 8.43E-08 1.16E-07 1.27E-07 1.13E-07 5.23E-08 4.21E-08 4.79E-08 4.57E-08 4.35E-08 7.29E-08 7.37E-08 7.21E-09 4.09E-09 2.70E-08 2.13E-08 2.35E-07 3.27E-07 1.77E-07 4.28E-07 6.30E-07 5.50E-07 4.39E-07 8.33E-07 5.79E-07 7.30E-07 9.07E-07 1.61E-06 4.52E-07 4.56E-07 0.2500 0.2500 0.0000 1 1.11514E-06 kpt; spin; max resid(k); each band: 5.18E-09 4.08E-09 1.14E-07 1.15E-07 9.71E-08 6.33E-08 9.35E-08 9.84E-08 6.35E-08 9.31E-08 6.16E-08 8.55E-08 5.78E-08 5.86E-08 7.27E-08 6.28E-08 6.02E-08 1.15E-07 6.11E-08 7.92E-08 1.08E-07 9.04E-08 4.52E-08 4.07E-08 4.69E-08 4.95E-08 8.46E-08 8.62E-08 5.96E-09 4.32E-09 2.46E-08 2.21E-08 2.25E-07 2.90E-07 2.39E-07 3.29E-07 3.36E-07 5.39E-07 3.85E-07 7.69E-07 5.98E-07 8.36E-07 1.12E-06 1.11E-06 3.63E-07 5.69E-07 0.3750 0.2500 0.0000 1 1.24216E-06 kpt; spin; max resid(k); each band: 5.19E-09 4.71E-09 1.15E-07 1.02E-07 7.19E-08 9.81E-08 5.50E-08 1.08E-07 9.82E-08 7.65E-08 8.87E-08 8.53E-08 1.14E-07 6.20E-08 9.30E-08 9.80E-08 1.10E-07 9.10E-08 5.53E-08 6.56E-08 1.04E-07 8.29E-08 4.46E-08 4.26E-08 4.68E-08 4.82E-08 9.68E-08 9.73E-08 5.01E-09 4.43E-09 1.85E-08 1.79E-08 1.83E-07 2.15E-07 1.73E-07 2.06E-07 4.96E-07 6.43E-07 5.31E-07 7.54E-07 4.32E-07 6.31E-07 1.04E-06 1.24E-06 2.88E-07 6.30E-07 0.5000 0.2500 0.0000 1 1.11514E-06 kpt; spin; max resid(k); each band: 5.18E-09 4.08E-09 1.14E-07 1.15E-07 9.71E-08 6.33E-08 9.35E-08 9.84E-08 6.35E-08 9.31E-08 6.16E-08 8.55E-08 5.78E-08 5.86E-08 7.27E-08 6.28E-08 6.02E-08 1.15E-07 6.11E-08 7.92E-08 1.08E-07 9.04E-08 4.52E-08 4.07E-08 4.69E-08 4.95E-08 8.46E-08 8.62E-08 5.96E-09 4.32E-09 2.46E-08 2.21E-08 2.25E-07 2.90E-07 2.39E-07 3.29E-07 3.36E-07 5.39E-07 3.85E-07 7.69E-07 5.98E-07 8.36E-07 1.12E-06 1.11E-06 3.63E-07 5.69E-07 -0.3750 0.2500 0.0000 1 1.61320E-06 kpt; spin; max resid(k); each band: 5.47E-09 5.19E-09 1.43E-07 9.27E-08 8.43E-08 1.06E-07 6.84E-08 1.21E-07 7.33E-08 7.63E-08 9.80E-08 9.27E-08 7.89E-08 5.87E-08 5.73E-08 1.04E-07 1.11E-07 8.43E-08 1.16E-07 1.27E-07 1.13E-07 5.23E-08 4.21E-08 4.79E-08 4.57E-08 4.35E-08 7.29E-08 7.37E-08 7.21E-09 4.09E-09 2.70E-08 2.13E-08 2.35E-07 3.27E-07 1.77E-07 4.28E-07 6.30E-07 5.50E-07 4.39E-07 8.33E-07 5.79E-07 7.30E-07 9.07E-07 1.61E-06 4.52E-07 4.56E-07 -0.2500 0.2500 0.0000 1 2.25376E-06 kpt; spin; max resid(k); each band: 5.87E-09 5.39E-09 1.29E-07 1.22E-07 1.27E-07 8.34E-08 1.09E-07 1.30E-07 9.57E-08 8.46E-08 8.28E-08 1.00E-07 1.11E-07 7.48E-08 1.23E-07 9.94E-08 1.05E-07 8.55E-08 5.21E-08 1.20E-07 1.05E-07 5.10E-08 4.91E-08 4.97E-08 6.02E-08 6.60E-08 3.82E-08 3.79E-08 7.28E-09 4.05E-09 2.67E-08 1.79E-08 2.03E-07 3.37E-07 2.10E-07 3.70E-07 4.49E-07 1.04E-06 6.24E-07 7.33E-07 5.55E-07 6.54E-07 7.72E-07 2.25E-06 4.97E-07 4.78E-07 -0.1250 0.2500 0.0000 1 2.20307E-06 kpt; spin; max resid(k); each band: 6.02E-09 6.24E-09 1.25E-07 1.42E-07 1.75E-07 9.42E-08 8.36E-08 1.69E-07 7.68E-08 9.85E-08 8.65E-08 5.79E-08 1.02E-07 1.02E-07 1.32E-07 1.11E-07 1.20E-07 9.08E-08 7.47E-08 9.85E-08 1.46E-07 5.32E-08 4.37E-08 4.90E-08 5.34E-08 6.13E-08 4.43E-08 4.24E-08 6.85E-09 3.82E-09 2.60E-08 1.66E-08 1.96E-07 4.02E-07 2.24E-07 2.04E-07 4.31E-07 1.20E-06 6.23E-07 9.41E-07 5.06E-07 5.90E-07 9.41E-07 2.20E-06 5.82E-07 4.41E-07 0.0000 0.3750 0.0000 1 1.50930E-06 kpt; spin; max resid(k); each band: 5.61E-09 5.67E-09 1.58E-07 7.59E-08 1.28E-07 1.39E-07 8.90E-08 6.21E-08 1.15E-07 8.62E-08 8.80E-08 9.77E-08 9.07E-08 5.30E-08 5.72E-08 1.07E-07 7.73E-08 9.71E-08 1.20E-07 1.04E-07 1.11E-07 9.39E-08 4.58E-08 4.54E-08 3.97E-08 3.80E-08 7.67E-08 7.13E-08 6.69E-09 4.07E-09 1.82E-08 1.33E-08 1.04E-07 1.32E-07 4.48E-07 3.59E-07 6.06E-07 8.45E-07 3.87E-07 4.57E-07 7.48E-07 1.51E-06 6.89E-07 9.16E-07 4.13E-07 5.06E-07 0.1250 0.3750 0.0000 1 1.24955E-06 kpt; spin; max resid(k); each band: 6.00E-09 4.97E-09 1.03E-07 8.39E-08 1.15E-07 8.64E-08 1.18E-07 6.08E-08 9.88E-08 9.13E-08 1.27E-07 1.05E-07 8.13E-08 8.78E-08 8.82E-08 1.34E-07 6.22E-08 8.27E-08 9.70E-08 1.18E-07 9.61E-08 1.08E-07 4.49E-08 4.24E-08 4.35E-08 4.30E-08 8.04E-08 8.20E-08 5.98E-09 4.14E-09 1.74E-08 1.50E-08 1.10E-07 1.53E-07 3.55E-07 3.95E-07 3.80E-07 8.29E-07 3.44E-07 5.37E-07 6.35E-07 9.19E-07 8.64E-07 1.25E-06 4.23E-07 5.66E-07 0.2500 0.3750 0.0000 1 1.24216E-06 kpt; spin; max resid(k); each band: 5.19E-09 4.71E-09 1.15E-07 1.02E-07 7.19E-08 9.81E-08 5.50E-08 1.08E-07 9.82E-08 7.65E-08 8.87E-08 8.53E-08 1.14E-07 6.20E-08 9.30E-08 9.80E-08 1.10E-07 9.10E-08 5.53E-08 6.56E-08 1.04E-07 8.29E-08 4.46E-08 4.26E-08 4.68E-08 4.82E-08 9.68E-08 9.73E-08 5.01E-09 4.43E-09 1.85E-08 1.79E-08 1.83E-07 2.15E-07 1.73E-07 2.06E-07 4.96E-07 6.43E-07 5.31E-07 7.54E-07 4.32E-07 6.31E-07 1.04E-06 1.24E-06 2.88E-07 6.30E-07 0.3750 0.3750 0.0000 1 1.24216E-06 kpt; spin; max resid(k); each band: 5.19E-09 4.71E-09 1.15E-07 1.02E-07 7.19E-08 9.81E-08 5.50E-08 1.08E-07 9.82E-08 7.65E-08 8.87E-08 8.53E-08 1.14E-07 6.20E-08 9.30E-08 9.80E-08 1.10E-07 9.10E-08 5.53E-08 6.56E-08 1.04E-07 8.29E-08 4.46E-08 4.26E-08 4.68E-08 4.82E-08 9.68E-08 9.73E-08 5.01E-09 4.43E-09 1.85E-08 1.79E-08 1.83E-07 2.15E-07 1.73E-07 2.06E-07 4.96E-07 6.43E-07 5.31E-07 7.54E-07 4.32E-07 6.31E-07 1.04E-06 1.24E-06 2.88E-07 6.30E-07 0.5000 0.3750 0.0000 1 1.24955E-06 kpt; spin; max resid(k); each band: 6.00E-09 4.97E-09 1.03E-07 8.39E-08 1.15E-07 8.64E-08 1.18E-07 6.08E-08 9.88E-08 9.13E-08 1.27E-07 1.05E-07 8.13E-08 8.78E-08 8.82E-08 1.34E-07 6.22E-08 8.27E-08 9.70E-08 1.18E-07 9.61E-08 1.08E-07 4.49E-08 4.24E-08 4.35E-08 4.30E-08 8.04E-08 8.20E-08 5.98E-09 4.14E-09 1.74E-08 1.50E-08 1.10E-07 1.53E-07 3.55E-07 3.95E-07 3.80E-07 8.29E-07 3.44E-07 5.37E-07 6.35E-07 9.19E-07 8.64E-07 1.25E-06 4.23E-07 5.66E-07 -0.3750 0.3750 0.0000 1 1.50930E-06 kpt; spin; max resid(k); each band: 5.61E-09 5.67E-09 1.58E-07 7.59E-08 1.28E-07 1.39E-07 8.90E-08 6.21E-08 1.15E-07 8.62E-08 8.80E-08 9.77E-08 9.07E-08 5.30E-08 5.72E-08 1.07E-07 7.73E-08 9.71E-08 1.20E-07 1.04E-07 1.11E-07 9.39E-08 4.58E-08 4.54E-08 3.97E-08 3.80E-08 7.67E-08 7.13E-08 6.69E-09 4.07E-09 1.82E-08 1.33E-08 1.04E-07 1.32E-07 4.48E-07 3.59E-07 6.06E-07 8.45E-07 3.87E-07 4.57E-07 7.48E-07 1.51E-06 6.89E-07 9.16E-07 4.13E-07 5.06E-07 -0.2500 0.3750 0.0000 1 1.61320E-06 kpt; spin; max resid(k); each band: 5.47E-09 5.19E-09 1.43E-07 9.27E-08 8.43E-08 1.06E-07 6.84E-08 1.21E-07 7.33E-08 7.63E-08 9.80E-08 9.27E-08 7.89E-08 5.87E-08 5.73E-08 1.04E-07 1.11E-07 8.43E-08 1.16E-07 1.27E-07 1.13E-07 5.23E-08 4.21E-08 4.79E-08 4.57E-08 4.35E-08 7.29E-08 7.37E-08 7.21E-09 4.09E-09 2.70E-08 2.13E-08 2.35E-07 3.27E-07 1.77E-07 4.28E-07 6.30E-07 5.50E-07 4.39E-07 8.33E-07 5.79E-07 7.30E-07 9.07E-07 1.61E-06 4.52E-07 4.56E-07 -0.1250 0.3750 0.0000 1 1.61320E-06 kpt; spin; max resid(k); each band: 5.47E-09 5.19E-09 1.43E-07 9.27E-08 8.43E-08 1.06E-07 6.84E-08 1.21E-07 7.33E-08 7.63E-08 9.80E-08 9.27E-08 7.89E-08 5.87E-08 5.73E-08 1.04E-07 1.11E-07 8.43E-08 1.16E-07 1.27E-07 1.13E-07 5.23E-08 4.21E-08 4.79E-08 4.57E-08 4.35E-08 7.29E-08 7.37E-08 7.21E-09 4.09E-09 2.70E-08 2.13E-08 2.35E-07 3.27E-07 1.77E-07 4.28E-07 6.30E-07 5.50E-07 4.39E-07 8.33E-07 5.79E-07 7.30E-07 9.07E-07 1.61E-06 4.52E-07 4.56E-07 0.0000 0.5000 0.0000 1 1.15798E-06 kpt; spin; max resid(k); each band: 6.03E-09 7.56E-09 5.20E-08 1.17E-07 9.62E-08 1.05E-07 2.03E-07 6.30E-08 9.61E-08 1.70E-07 1.79E-07 1.28E-07 1.59E-07 5.20E-08 1.45E-07 7.58E-08 1.85E-07 1.59E-07 1.16E-07 8.47E-08 1.19E-07 6.22E-08 4.62E-08 4.12E-08 4.01E-08 3.87E-08 7.96E-08 7.09E-08 6.11E-09 3.89E-09 5.99E-09 5.80E-09 8.13E-08 1.03E-07 4.66E-07 4.82E-07 3.97E-07 9.11E-07 2.31E-07 2.67E-07 7.07E-07 1.16E-06 7.81E-07 1.11E-06 5.18E-07 5.73E-07 0.1250 0.5000 0.0000 1 1.24955E-06 kpt; spin; max resid(k); each band: 6.00E-09 4.97E-09 1.03E-07 8.39E-08 1.15E-07 8.64E-08 1.18E-07 6.08E-08 9.88E-08 9.13E-08 1.27E-07 1.05E-07 8.13E-08 8.78E-08 8.82E-08 1.34E-07 6.22E-08 8.27E-08 9.70E-08 1.18E-07 9.61E-08 1.08E-07 4.49E-08 4.24E-08 4.35E-08 4.30E-08 8.04E-08 8.20E-08 5.98E-09 4.14E-09 1.74E-08 1.50E-08 1.10E-07 1.53E-07 3.55E-07 3.95E-07 3.80E-07 8.29E-07 3.44E-07 5.37E-07 6.35E-07 9.19E-07 8.64E-07 1.25E-06 4.23E-07 5.66E-07 0.2500 0.5000 0.0000 1 1.11514E-06 kpt; spin; max resid(k); each band: 5.18E-09 4.08E-09 1.14E-07 1.15E-07 9.71E-08 6.33E-08 9.35E-08 9.84E-08 6.35E-08 9.31E-08 6.16E-08 8.55E-08 5.78E-08 5.86E-08 7.27E-08 6.28E-08 6.02E-08 1.15E-07 6.11E-08 7.92E-08 1.08E-07 9.04E-08 4.52E-08 4.07E-08 4.69E-08 4.95E-08 8.46E-08 8.62E-08 5.96E-09 4.32E-09 2.46E-08 2.21E-08 2.25E-07 2.90E-07 2.39E-07 3.29E-07 3.36E-07 5.39E-07 3.85E-07 7.69E-07 5.98E-07 8.36E-07 1.12E-06 1.11E-06 3.63E-07 5.69E-07 0.3750 0.5000 0.0000 1 1.24955E-06 kpt; spin; max resid(k); each band: 6.00E-09 4.97E-09 1.03E-07 8.39E-08 1.15E-07 8.64E-08 1.18E-07 6.08E-08 9.88E-08 9.13E-08 1.27E-07 1.05E-07 8.13E-08 8.78E-08 8.82E-08 1.34E-07 6.22E-08 8.27E-08 9.70E-08 1.18E-07 9.61E-08 1.08E-07 4.49E-08 4.24E-08 4.35E-08 4.30E-08 8.04E-08 8.20E-08 5.98E-09 4.14E-09 1.74E-08 1.50E-08 1.10E-07 1.53E-07 3.55E-07 3.95E-07 3.80E-07 8.29E-07 3.44E-07 5.37E-07 6.35E-07 9.19E-07 8.64E-07 1.25E-06 4.23E-07 5.66E-07 0.5000 0.5000 0.0000 1 1.15798E-06 kpt; spin; max resid(k); each band: 6.03E-09 7.56E-09 5.20E-08 1.17E-07 9.62E-08 1.05E-07 2.03E-07 6.30E-08 9.61E-08 1.70E-07 1.79E-07 1.28E-07 1.59E-07 5.20E-08 1.45E-07 7.58E-08 1.85E-07 1.59E-07 1.16E-07 8.47E-08 1.19E-07 6.22E-08 4.62E-08 4.12E-08 4.01E-08 3.87E-08 7.96E-08 7.09E-08 6.11E-09 3.89E-09 5.99E-09 5.80E-09 8.13E-08 1.03E-07 4.66E-07 4.82E-07 3.97E-07 9.11E-07 2.31E-07 2.67E-07 7.07E-07 1.16E-06 7.81E-07 1.11E-06 5.18E-07 5.73E-07 0.0000 0.0000 0.1250 1 1.75033E-06 kpt; spin; max resid(k); each band: 5.93E-09 3.92E-09 3.31E-08 3.31E-08 8.71E-08 8.71E-08 1.46E-07 4.76E-08 4.76E-08 1.13E-07 1.90E-07 9.27E-08 9.27E-08 8.49E-08 8.49E-08 1.14E-07 9.08E-08 9.08E-08 6.74E-08 6.74E-08 8.73E-08 8.73E-08 3.19E-08 3.91E-08 3.44E-08 3.44E-08 3.41E-08 3.41E-08 2.74E-09 3.98E-09 4.91E-09 7.07E-09 3.62E-08 5.71E-08 4.85E-07 4.85E-07 5.02E-07 5.02E-07 3.32E-07 7.93E-07 7.93E-07 8.81E-07 8.81E-07 1.75E-06 9.00E-07 7.94E-07 0.1250 0.0000 0.1250 1 1.71077E-06 kpt; spin; max resid(k); each band: 6.21E-09 5.55E-09 1.46E-07 1.18E-07 1.20E-07 5.64E-08 8.51E-08 1.16E-07 9.74E-08 1.31E-07 8.60E-08 7.70E-08 1.15E-07 1.11E-07 1.18E-07 7.92E-08 9.71E-08 9.07E-08 6.81E-08 1.10E-07 1.08E-07 1.26E-07 4.25E-08 4.38E-08 4.35E-08 4.43E-08 3.59E-08 3.59E-08 4.52E-09 4.14E-09 1.58E-08 9.55E-09 8.30E-08 1.25E-07 4.27E-07 3.86E-07 4.44E-07 4.97E-07 5.26E-07 1.24E-06 7.60E-07 8.61E-07 9.00E-07 1.71E-06 1.06E-06 6.15E-07 0.2500 0.0000 0.1250 1 2.07483E-06 kpt; spin; max resid(k); each band: 6.54E-09 5.68E-09 1.45E-07 1.27E-07 1.90E-07 1.08E-07 1.16E-07 1.10E-07 9.20E-08 1.21E-07 9.12E-08 9.38E-08 6.10E-08 1.36E-07 1.49E-07 1.16E-07 8.10E-08 7.64E-08 1.13E-07 5.33E-08 9.03E-08 7.68E-08 4.92E-08 5.00E-08 6.19E-08 6.56E-08 3.82E-08 3.71E-08 7.29E-09 4.34E-09 2.62E-08 1.82E-08 2.06E-07 3.26E-07 2.12E-07 3.37E-07 5.06E-07 1.02E-06 6.26E-07 7.34E-07 5.56E-07 6.52E-07 7.79E-07 2.07E-06 5.35E-07 4.83E-07 0.3750 0.0000 0.1250 1 1.43975E-06 kpt; spin; max resid(k); each band: 6.16E-09 5.90E-09 1.83E-07 1.08E-07 6.62E-08 1.34E-07 6.66E-08 9.09E-08 1.12E-07 9.49E-08 9.63E-08 1.05E-07 8.94E-08 9.94E-08 9.92E-08 8.76E-08 8.65E-08 1.27E-07 9.30E-08 1.25E-07 1.18E-07 1.09E-07 4.54E-08 4.61E-08 3.91E-08 3.80E-08 7.31E-08 7.55E-08 6.67E-09 4.28E-09 1.79E-08 1.34E-08 1.06E-07 1.31E-07 4.43E-07 4.34E-07 5.42E-07 8.36E-07 3.85E-07 4.57E-07 7.60E-07 1.44E-06 6.93E-07 9.14E-07 4.40E-07 5.13E-07 0.5000 0.0000 0.1250 1 1.12487E-06 kpt; spin; max resid(k); each band: 4.75E-09 5.08E-09 8.04E-08 1.23E-07 9.94E-08 1.76E-07 3.62E-08 6.12E-08 7.17E-08 3.91E-08 9.18E-08 7.53E-08 7.06E-08 6.64E-08 9.10E-08 1.25E-07 1.01E-07 8.95E-08 1.29E-07 8.72E-08 9.06E-08 5.22E-08 4.59E-08 4.08E-08 3.92E-08 3.80E-08 7.01E-08 7.76E-08 6.03E-09 3.95E-09 5.93E-09 5.78E-09 8.19E-08 1.04E-07 4.63E-07 4.66E-07 4.28E-07 8.93E-07 2.36E-07 2.65E-07 7.17E-07 1.12E-06 7.93E-07 1.09E-06 5.25E-07 5.71E-07 -0.3750 0.0000 0.1250 1 1.43975E-06 kpt; spin; max resid(k); each band: 6.16E-09 5.90E-09 1.83E-07 1.08E-07 6.62E-08 1.34E-07 6.66E-08 9.09E-08 1.12E-07 9.49E-08 9.63E-08 1.05E-07 8.94E-08 9.94E-08 9.92E-08 8.76E-08 8.65E-08 1.27E-07 9.30E-08 1.25E-07 1.18E-07 1.09E-07 4.54E-08 4.61E-08 3.91E-08 3.80E-08 7.31E-08 7.55E-08 6.67E-09 4.28E-09 1.79E-08 1.34E-08 1.06E-07 1.31E-07 4.43E-07 4.34E-07 5.42E-07 8.36E-07 3.85E-07 4.57E-07 7.60E-07 1.44E-06 6.93E-07 9.14E-07 4.40E-07 5.13E-07 -0.2500 0.0000 0.1250 1 2.07482E-06 kpt; spin; max resid(k); each band: 6.54E-09 5.68E-09 1.45E-07 1.27E-07 1.90E-07 1.08E-07 1.16E-07 1.10E-07 9.20E-08 1.21E-07 9.12E-08 9.38E-08 6.10E-08 1.36E-07 1.49E-07 1.16E-07 8.10E-08 7.64E-08 1.13E-07 5.33E-08 9.03E-08 7.68E-08 4.92E-08 5.00E-08 6.19E-08 6.56E-08 3.82E-08 3.71E-08 7.29E-09 4.34E-09 2.62E-08 1.82E-08 2.06E-07 3.26E-07 2.12E-07 3.37E-07 5.06E-07 1.02E-06 6.26E-07 7.34E-07 5.56E-07 6.52E-07 7.79E-07 2.07E-06 5.35E-07 4.83E-07 -0.1250 0.0000 0.1250 1 1.71076E-06 kpt; spin; max resid(k); each band: 6.21E-09 5.55E-09 1.46E-07 1.18E-07 1.20E-07 5.64E-08 8.51E-08 1.16E-07 9.74E-08 1.31E-07 8.60E-08 7.70E-08 1.15E-07 1.11E-07 1.18E-07 7.92E-08 9.71E-08 9.07E-08 6.81E-08 1.10E-07 1.08E-07 1.26E-07 4.25E-08 4.38E-08 4.35E-08 4.43E-08 3.59E-08 3.59E-08 4.52E-09 4.14E-09 1.58E-08 9.55E-09 8.30E-08 1.25E-07 4.27E-07 3.86E-07 4.44E-07 4.97E-07 5.26E-07 1.24E-06 7.60E-07 8.61E-07 9.00E-07 1.71E-06 1.06E-06 6.15E-07 0.0000 0.1250 0.1250 1 1.71076E-06 kpt; spin; max resid(k); each band: 6.21E-09 5.55E-09 1.46E-07 1.18E-07 1.20E-07 5.64E-08 8.51E-08 1.16E-07 9.74E-08 1.31E-07 8.60E-08 7.70E-08 1.15E-07 1.11E-07 1.18E-07 7.92E-08 9.71E-08 9.07E-08 6.81E-08 1.10E-07 1.08E-07 1.26E-07 4.25E-08 4.38E-08 4.35E-08 4.43E-08 3.59E-08 3.59E-08 4.52E-09 4.14E-09 1.58E-08 9.55E-09 8.30E-08 1.25E-07 4.27E-07 3.86E-07 4.44E-07 4.97E-07 5.26E-07 1.24E-06 7.60E-07 8.61E-07 9.00E-07 1.71E-06 1.06E-06 6.15E-07 0.1250 0.1250 0.1250 1 1.95179E-06 kpt; spin; max resid(k); each band: 4.90E-09 5.24E-09 1.09E-07 1.51E-07 9.66E-08 8.20E-08 6.95E-08 7.72E-08 7.59E-08 1.01E-07 4.32E-08 9.45E-08 8.76E-08 8.09E-08 8.50E-08 8.57E-08 1.17E-07 1.05E-07 8.11E-08 7.96E-08 1.30E-07 6.26E-08 4.36E-08 4.89E-08 5.33E-08 6.04E-08 4.41E-08 4.23E-08 6.81E-09 4.06E-09 2.56E-08 1.69E-08 1.97E-07 3.80E-07 2.30E-07 2.07E-07 4.73E-07 1.19E-06 6.24E-07 9.15E-07 5.10E-07 5.89E-07 9.39E-07 1.95E-06 6.82E-07 4.49E-07 0.2500 0.1250 0.1250 1 1.53804E-06 kpt; spin; max resid(k); each band: 5.56E-09 5.50E-09 1.13E-07 1.13E-07 1.01E-07 9.11E-08 1.04E-07 1.18E-07 8.07E-08 7.32E-08 9.70E-08 8.98E-08 9.99E-08 9.30E-08 1.12E-07 7.91E-08 1.12E-07 1.16E-07 1.04E-07 7.33E-08 8.74E-08 9.55E-08 4.33E-08 4.72E-08 4.57E-08 4.61E-08 7.19E-08 7.22E-08 7.24E-09 4.33E-09 2.66E-08 2.14E-08 2.38E-07 3.24E-07 1.89E-07 4.07E-07 6.06E-07 5.73E-07 4.63E-07 8.28E-07 5.83E-07 7.24E-07 9.05E-07 1.54E-06 4.63E-07 4.56E-07 0.3750 0.1250 0.1250 1 1.21358E-06 kpt; spin; max resid(k); each band: 4.88E-09 5.21E-09 1.15E-07 9.03E-08 8.85E-08 8.05E-08 7.31E-08 7.94E-08 9.03E-08 9.22E-08 9.27E-08 1.05E-07 7.04E-08 7.68E-08 7.55E-08 7.59E-08 7.35E-08 9.49E-08 1.09E-07 1.05E-07 9.75E-08 1.12E-07 4.43E-08 4.26E-08 4.31E-08 4.32E-08 8.07E-08 8.19E-08 5.94E-09 4.25E-09 1.72E-08 1.51E-08 1.11E-07 1.52E-07 3.54E-07 3.92E-07 3.94E-07 7.96E-07 3.71E-07 5.43E-07 6.45E-07 9.08E-07 8.64E-07 1.21E-06 4.37E-07 5.63E-07 0.5000 0.1250 0.1250 1 1.21359E-06 kpt; spin; max resid(k); each band: 4.88E-09 5.21E-09 1.15E-07 9.03E-08 8.85E-08 8.05E-08 7.31E-08 7.94E-08 9.03E-08 9.22E-08 9.27E-08 1.05E-07 7.04E-08 7.68E-08 7.55E-08 7.59E-08 7.35E-08 9.49E-08 1.09E-07 1.05E-07 9.75E-08 1.12E-07 4.43E-08 4.26E-08 4.31E-08 4.32E-08 8.07E-08 8.19E-08 5.94E-09 4.25E-09 1.72E-08 1.51E-08 1.11E-07 1.52E-07 3.54E-07 3.92E-07 3.94E-07 7.96E-07 3.71E-07 5.43E-07 6.45E-07 9.08E-07 8.64E-07 1.21E-06 4.37E-07 5.63E-07 -0.3750 0.1250 0.1250 1 1.53804E-06 kpt; spin; max resid(k); each band: 5.56E-09 5.50E-09 1.13E-07 1.13E-07 1.01E-07 9.11E-08 1.04E-07 1.18E-07 8.07E-08 7.32E-08 9.70E-08 8.98E-08 9.99E-08 9.30E-08 1.12E-07 7.91E-08 1.12E-07 1.16E-07 1.04E-07 7.33E-08 8.74E-08 9.55E-08 4.33E-08 4.72E-08 4.57E-08 4.61E-08 7.19E-08 7.22E-08 7.24E-09 4.33E-09 2.66E-08 2.14E-08 2.38E-07 3.24E-07 1.89E-07 4.07E-07 6.06E-07 5.73E-07 4.63E-07 8.28E-07 5.83E-07 7.24E-07 9.05E-07 1.54E-06 4.63E-07 4.56E-07 -0.2500 0.1250 0.1250 1 1.95179E-06 kpt; spin; max resid(k); each band: 4.90E-09 5.24E-09 1.09E-07 1.51E-07 9.66E-08 8.20E-08 6.95E-08 7.72E-08 7.59E-08 1.01E-07 4.32E-08 9.45E-08 8.76E-08 8.09E-08 8.50E-08 8.57E-08 1.17E-07 1.05E-07 8.11E-08 7.96E-08 1.30E-07 6.26E-08 4.36E-08 4.89E-08 5.33E-08 6.04E-08 4.41E-08 4.23E-08 6.81E-09 4.06E-09 2.56E-08 1.69E-08 1.97E-07 3.80E-07 2.30E-07 2.07E-07 4.73E-07 1.19E-06 6.24E-07 9.15E-07 5.10E-07 5.89E-07 9.39E-07 1.95E-06 6.82E-07 4.49E-07 -0.1250 0.1250 0.1250 1 1.71077E-06 kpt; spin; max resid(k); each band: 6.21E-09 5.55E-09 1.46E-07 1.18E-07 1.20E-07 5.64E-08 8.51E-08 1.16E-07 9.74E-08 1.31E-07 8.60E-08 7.70E-08 1.15E-07 1.11E-07 1.18E-07 7.92E-08 9.71E-08 9.07E-08 6.81E-08 1.10E-07 1.08E-07 1.26E-07 4.25E-08 4.38E-08 4.35E-08 4.43E-08 3.59E-08 3.59E-08 4.52E-09 4.14E-09 1.58E-08 9.55E-09 8.30E-08 1.25E-07 4.27E-07 3.86E-07 4.44E-07 4.97E-07 5.26E-07 1.24E-06 7.60E-07 8.61E-07 9.00E-07 1.71E-06 1.06E-06 6.15E-07 outwf : prtvol=0 or 1, do not print more k-points. outwf: write wavefunction to file abo_DS1_WFK, with iomode -1 outwf with iomode: -1, cpu_time: 3.80[s], walltime: 5.59 [s] prteigrs : about to open file abo_DS1_EIG Fermi (or HOMO) energy (hartree) = 0.24379 Average Vxc (hartree)= -0.37762 Eigenvalues (hartree) for nkpt= 260 k points: kpt# 1, nband= 46, wtk= 0.00195, kpt= 0.0000 0.0000 0.0000 (reduced coord) -2.01086 -2.01083 -1.51254 -1.51254 -1.51028 -1.51028 -1.51018 -1.51018 -1.50639 -1.50639 -1.50409 -1.49771 -1.49522 -1.48539 -1.48539 -1.48539 -1.47664 -1.47664 -1.47172 -1.47172 -1.45900 -1.45900 -1.06215 -1.06193 -1.05987 -1.05987 -1.05982 -1.05982 -0.30539 -0.30114 -0.27101 -0.26464 0.02849 0.05301 0.13955 0.13955 0.14009 0.14009 0.14598 0.17463 0.17463 0.17534 0.17534 0.20705 0.22215 0.24379 kpt# 2, nband= 46, wtk= 0.00391, kpt= 0.1250 0.0000 0.0000 (reduced coord) -2.01025 -2.00984 -1.51084 -1.50559 -1.50112 -1.49863 -1.49463 -1.49286 -1.48978 -1.48629 -1.48495 -1.48404 -1.47844 -1.47576 -1.47138 -1.47080 -1.46849 -1.46624 -1.46557 -1.46418 -1.46330 -1.45627 -1.06178 -1.06170 -1.06034 -1.06024 -1.05986 -1.05963 -0.29950 -0.29535 -0.26801 -0.26207 0.03648 0.06081 0.12281 0.12365 0.13088 0.14591 0.14655 0.15318 0.16424 0.16544 0.18207 0.21122 0.21962 0.23108 kpt# 3, nband= 46, wtk= 0.00391, kpt= 0.2500 0.0000 0.0000 (reduced coord) -2.01001 -2.00967 -1.50244 -1.50077 -1.50017 -1.49756 -1.48950 -1.48800 -1.48661 -1.48645 -1.48307 -1.48286 -1.47771 -1.47323 -1.47321 -1.47242 -1.47235 -1.47171 -1.46759 -1.46644 -1.46418 -1.46180 -1.06277 -1.06270 -1.06119 -1.06085 -1.06029 -1.06027 -0.28412 -0.28050 -0.26021 -0.25546 0.05317 0.07287 0.09002 0.09577 0.10446 0.11704 0.14382 0.14555 0.16173 0.16320 0.17493 0.19438 0.20455 0.20630 kpt# 4, nband= 46, wtk= 0.00391, kpt= 0.3750 0.0000 0.0000 (reduced coord) -2.01052 -2.01010 -1.50793 -1.50393 -1.50342 -1.50262 -1.50087 -1.50057 -1.49952 -1.49725 -1.49296 -1.49170 -1.48854 -1.48751 -1.48736 -1.48139 -1.48093 -1.47983 -1.47646 -1.47479 -1.47094 -1.45789 -1.06532 -1.06500 -1.06107 -1.06086 -1.06061 -1.06051 -0.26649 -0.26398 -0.25127 -0.24831 0.04376 0.05075 0.07812 0.08289 0.08394 0.09838 0.12756 0.12945 0.16530 0.17684 0.17807 0.18119 0.19680 0.20152 kpt# 5, nband= 46, wtk= 0.00195, kpt= 0.5000 0.0000 0.0000 (reduced coord) -2.01069 -2.01036 -1.51310 -1.50900 -1.50344 -1.50095 -1.50023 -1.49953 -1.49857 -1.49557 -1.49528 -1.49437 -1.49323 -1.49234 -1.49184 -1.48967 -1.48726 -1.48492 -1.48406 -1.48167 -1.48061 -1.46805 -1.06622 -1.06602 -1.06142 -1.06101 -1.06053 -1.06039 -0.25813 -0.25661 -0.24695 -0.24534 0.03191 0.03802 0.06680 0.07020 0.08428 0.09889 0.12164 0.12342 0.16426 0.16938 0.18496 0.18906 0.20576 0.20834 kpt# 6, nband= 46, wtk= 0.00391, kpt= 0.0000 0.1250 0.0000 (reduced coord) -2.01025 -2.00984 -1.51084 -1.50559 -1.50112 -1.49863 -1.49463 -1.49286 -1.48978 -1.48629 -1.48495 -1.48404 -1.47844 -1.47576 -1.47138 -1.47080 -1.46849 -1.46624 -1.46557 -1.46418 -1.46330 -1.45627 -1.06178 -1.06170 -1.06034 -1.06024 -1.05986 -1.05963 -0.29950 -0.29535 -0.26801 -0.26207 0.03648 0.06081 0.12281 0.12365 0.13088 0.14591 0.14655 0.15318 0.16424 0.16544 0.18207 0.21122 0.21962 0.23108 kpt# 7, nband= 46, wtk= 0.00391, kpt= 0.1250 0.1250 0.0000 (reduced coord) -2.01041 -2.00985 -1.50749 -1.50075 -1.49832 -1.49377 -1.49205 -1.49204 -1.49144 -1.49025 -1.48872 -1.48602 -1.48438 -1.48223 -1.47980 -1.47871 -1.47785 -1.47463 -1.47284 -1.47268 -1.46444 -1.46181 -1.06217 -1.06195 -1.06134 -1.06118 -1.06037 -1.06019 -0.28883 -0.28502 -0.26259 -0.25744 0.04963 0.07278 0.09999 0.10126 0.11566 0.13143 0.13796 0.14354 0.15464 0.15560 0.18865 0.20532 0.21046 0.21179 kpt# 8, nband= 46, wtk= 0.00391, kpt= 0.2500 0.1250 0.0000 (reduced coord) -2.01019 -2.00999 -1.50307 -1.50271 -1.49952 -1.49850 -1.49327 -1.49206 -1.49130 -1.49023 -1.48994 -1.48947 -1.48754 -1.48175 -1.47868 -1.47780 -1.47423 -1.47340 -1.47248 -1.47194 -1.46863 -1.46415 -1.06420 -1.06406 -1.06098 -1.06085 -1.06079 -1.06066 -0.27208 -0.26910 -0.25404 -0.25039 0.05566 0.06541 0.08550 0.09018 0.09468 0.09610 0.11974 0.12946 0.15832 0.16047 0.18046 0.18663 0.19946 0.20099 kpt# 9, nband= 46, wtk= 0.00391, kpt= 0.3750 0.1250 0.0000 (reduced coord) -2.01064 -2.01004 -1.50837 -1.50558 -1.50293 -1.50069 -1.50029 -1.49714 -1.49568 -1.49410 -1.49309 -1.49062 -1.48978 -1.48817 -1.48760 -1.48549 -1.48473 -1.48243 -1.48155 -1.47681 -1.47251 -1.46099 -1.06570 -1.06541 -1.06181 -1.06165 -1.06036 -1.06018 -0.25848 -0.25681 -0.24699 -0.24515 0.04186 0.04771 0.06788 0.06908 0.08671 0.10002 0.11903 0.12458 0.15618 0.16129 0.16530 0.17263 0.20758 0.21020 kpt# 10, nband= 46, wtk= 0.00391, kpt= 0.5000 0.1250 0.0000 (reduced coord) -2.01064 -2.01004 -1.50837 -1.50558 -1.50293 -1.50069 -1.50029 -1.49714 -1.49568 -1.49410 -1.49309 -1.49062 -1.48978 -1.48817 -1.48760 -1.48549 -1.48473 -1.48243 -1.48155 -1.47681 -1.47251 -1.46099 -1.06570 -1.06541 -1.06181 -1.06165 -1.06036 -1.06018 -0.25848 -0.25681 -0.24699 -0.24515 0.04186 0.04771 0.06788 0.06908 0.08671 0.10002 0.11903 0.12458 0.15618 0.16129 0.16530 0.17263 0.20758 0.21020 kpt# 11, nband= 46, wtk= 0.00391, kpt= -0.3750 0.1250 0.0000 (reduced coord) -2.01019 -2.00999 -1.50307 -1.50271 -1.49952 -1.49850 -1.49327 -1.49206 -1.49130 -1.49023 -1.48994 -1.48947 -1.48754 -1.48175 -1.47868 -1.47780 -1.47423 -1.47340 -1.47248 -1.47194 -1.46863 -1.46415 -1.06420 -1.06406 -1.06098 -1.06085 -1.06079 -1.06066 -0.27208 -0.26910 -0.25404 -0.25039 0.05566 0.06541 0.08550 0.09018 0.09468 0.09610 0.11974 0.12946 0.15832 0.16047 0.18046 0.18663 0.19946 0.20099 kpt# 12, nband= 46, wtk= 0.00391, kpt= -0.2500 0.1250 0.0000 (reduced coord) -2.01041 -2.00985 -1.50749 -1.50075 -1.49832 -1.49377 -1.49205 -1.49204 -1.49144 -1.49025 -1.48872 -1.48602 -1.48438 -1.48223 -1.47980 -1.47871 -1.47785 -1.47463 -1.47284 -1.47268 -1.46444 -1.46181 -1.06217 -1.06195 -1.06134 -1.06118 -1.06037 -1.06019 -0.28883 -0.28502 -0.26259 -0.25744 0.04963 0.07278 0.09999 0.10126 0.11566 0.13143 0.13796 0.14354 0.15464 0.15560 0.18865 0.20532 0.21046 0.21179 kpt# 13, nband= 46, wtk= 0.00391, kpt= -0.1250 0.1250 0.0000 (reduced coord) -2.01025 -2.00984 -1.51084 -1.50559 -1.50112 -1.49863 -1.49463 -1.49286 -1.48978 -1.48629 -1.48495 -1.48404 -1.47844 -1.47576 -1.47138 -1.47080 -1.46849 -1.46624 -1.46557 -1.46418 -1.46330 -1.45627 -1.06178 -1.06170 -1.06034 -1.06024 -1.05986 -1.05963 -0.29950 -0.29535 -0.26801 -0.26207 0.03648 0.06081 0.12281 0.12365 0.13088 0.14591 0.14655 0.15318 0.16424 0.16544 0.18207 0.21122 0.21962 0.23108 kpt# 14, nband= 46, wtk= 0.00391, kpt= 0.0000 0.2500 0.0000 (reduced coord) -2.01001 -2.00967 -1.50244 -1.50077 -1.50017 -1.49756 -1.48950 -1.48800 -1.48661 -1.48645 -1.48307 -1.48286 -1.47771 -1.47323 -1.47321 -1.47242 -1.47235 -1.47171 -1.46759 -1.46644 -1.46418 -1.46180 -1.06277 -1.06270 -1.06119 -1.06085 -1.06029 -1.06027 -0.28412 -0.28050 -0.26021 -0.25546 0.05317 0.07287 0.09002 0.09577 0.10446 0.11704 0.14382 0.14555 0.16173 0.16320 0.17493 0.19438 0.20455 0.20630 kpt# 15, nband= 46, wtk= 0.00391, kpt= 0.1250 0.2500 0.0000 (reduced coord) -2.01019 -2.00999 -1.50307 -1.50271 -1.49952 -1.49850 -1.49327 -1.49206 -1.49130 -1.49023 -1.48994 -1.48947 -1.48754 -1.48175 -1.47868 -1.47780 -1.47423 -1.47340 -1.47248 -1.47194 -1.46863 -1.46415 -1.06420 -1.06406 -1.06098 -1.06085 -1.06079 -1.06066 -0.27208 -0.26910 -0.25404 -0.25039 0.05566 0.06541 0.08550 0.09018 0.09468 0.09610 0.11974 0.12946 0.15832 0.16047 0.18046 0.18663 0.19946 0.20099 kpt# 16, nband= 46, wtk= 0.00391, kpt= 0.2500 0.2500 0.0000 (reduced coord) -2.01027 -2.00959 -1.51071 -1.50961 -1.49762 -1.49522 -1.49113 -1.48916 -1.48868 -1.48664 -1.48446 -1.48356 -1.48291 -1.48090 -1.48077 -1.47856 -1.47741 -1.47585 -1.47442 -1.46738 -1.46609 -1.45752 -1.06499 -1.06470 -1.06206 -1.06197 -1.06045 -1.06008 -0.25883 -0.25703 -0.24702 -0.24497 0.05536 0.06036 0.06708 0.07048 0.09637 0.09886 0.11376 0.12679 0.12824 0.13296 0.16867 0.17500 0.20730 0.20893 kpt# 17, nband= 46, wtk= 0.00391, kpt= 0.3750 0.2500 0.0000 (reduced coord) -2.00969 -2.00965 -1.49910 -1.49693 -1.49361 -1.49243 -1.49117 -1.49109 -1.48933 -1.48574 -1.48173 -1.48098 -1.47980 -1.47800 -1.47523 -1.47028 -1.46958 -1.46852 -1.46754 -1.46720 -1.46363 -1.45969 -1.06491 -1.06472 -1.06279 -1.06257 -1.06000 -1.05997 -0.25270 -0.25202 -0.24356 -0.24283 0.05612 0.05907 0.06035 0.06378 0.09199 0.10039 0.11103 0.11811 0.12115 0.12875 0.15734 0.16478 0.21740 0.22030 kpt# 18, nband= 46, wtk= 0.00391, kpt= 0.5000 0.2500 0.0000 (reduced coord) -2.01027 -2.00959 -1.51071 -1.50961 -1.49762 -1.49522 -1.49113 -1.48916 -1.48868 -1.48664 -1.48446 -1.48356 -1.48291 -1.48090 -1.48077 -1.47856 -1.47741 -1.47585 -1.47442 -1.46738 -1.46609 -1.45752 -1.06499 -1.06470 -1.06206 -1.06197 -1.06045 -1.06008 -0.25883 -0.25703 -0.24702 -0.24497 0.05536 0.06036 0.06708 0.07048 0.09637 0.09886 0.11376 0.12679 0.12824 0.13296 0.16867 0.17500 0.20730 0.20893 kpt# 19, nband= 46, wtk= 0.00391, kpt= -0.3750 0.2500 0.0000 (reduced coord) -2.01019 -2.00999 -1.50307 -1.50271 -1.49952 -1.49850 -1.49327 -1.49206 -1.49130 -1.49023 -1.48994 -1.48947 -1.48754 -1.48175 -1.47868 -1.47780 -1.47423 -1.47340 -1.47248 -1.47194 -1.46863 -1.46415 -1.06420 -1.06406 -1.06098 -1.06085 -1.06079 -1.06066 -0.27208 -0.26910 -0.25404 -0.25039 0.05566 0.06541 0.08550 0.09018 0.09468 0.09610 0.11974 0.12946 0.15832 0.16047 0.18046 0.18663 0.19946 0.20099 kpt# 20, nband= 46, wtk= 0.00391, kpt= -0.2500 0.2500 0.0000 (reduced coord) -2.01001 -2.00967 -1.50244 -1.50077 -1.50017 -1.49756 -1.48950 -1.48800 -1.48661 -1.48645 -1.48307 -1.48286 -1.47771 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-1.46608 -1.06418 -1.06414 -1.06100 -1.06092 -1.06075 -1.06066 -0.27199 -0.26924 -0.25387 -0.25051 0.05601 0.06504 0.08536 0.08969 0.09470 0.09649 0.12031 0.12927 0.15838 0.16036 0.18059 0.18627 0.19951 0.20096 kpt# 46, nband= 46, wtk= 0.00391, kpt= 0.3750 0.1250 0.1250 (reduced coord) -2.01048 -2.01013 -1.50759 -1.50615 -1.50184 -1.50033 -1.49901 -1.49713 -1.49574 -1.49360 -1.49178 -1.48944 -1.48878 -1.48778 -1.48544 -1.48412 -1.48372 -1.48106 -1.47891 -1.47674 -1.47434 -1.46354 -1.06560 -1.06542 -1.06173 -1.06165 -1.06041 -1.06021 -0.25843 -0.25689 -0.24691 -0.24521 0.04209 0.04748 0.06788 0.06895 0.08723 0.09938 0.11948 0.12454 0.15635 0.16103 0.16558 0.17228 0.20772 0.21014 kpt# 47, nband= 46, wtk= 0.00391, kpt= 0.5000 0.1250 0.1250 (reduced coord) -2.01048 -2.01013 -1.50759 -1.50615 -1.50184 -1.50033 -1.49901 -1.49713 -1.49574 -1.49360 -1.49178 -1.48944 -1.48878 -1.48778 -1.48544 -1.48412 -1.48372 -1.48106 -1.47891 -1.47674 -1.47434 -1.46354 -1.06560 -1.06542 -1.06173 -1.06165 -1.06041 -1.06021 -0.25843 -0.25689 -0.24691 -0.24521 0.04209 0.04748 0.06788 0.06895 0.08723 0.09938 0.11948 0.12454 0.15635 0.16103 0.16558 0.17228 0.20772 0.21014 kpt# 48, nband= 46, wtk= 0.00391, kpt= -0.3750 0.1250 0.1250 (reduced coord) -2.01016 -2.01009 -1.50280 -1.50101 -1.49882 -1.49842 -1.49761 -1.49548 -1.49278 -1.49151 -1.49004 -1.48812 -1.48630 -1.48536 -1.48162 -1.48031 -1.47691 -1.47514 -1.47344 -1.46923 -1.46778 -1.46608 -1.06418 -1.06414 -1.06100 -1.06092 -1.06075 -1.06066 -0.27199 -0.26924 -0.25387 -0.25051 0.05601 0.06504 0.08536 0.08969 0.09470 0.09649 0.12031 0.12927 0.15838 0.16036 0.18059 0.18627 0.19951 0.20096 kpt# 49, nband= 46, wtk= 0.00391, kpt= -0.2500 0.1250 0.1250 (reduced coord) -2.01018 -2.00988 -1.50342 -1.49870 -1.49660 -1.49410 -1.49303 -1.49133 -1.49092 -1.48691 -1.48544 -1.48376 -1.48189 -1.47948 -1.47724 -1.47637 -1.47403 -1.47381 -1.47306 -1.47199 -1.46851 -1.46098 -1.06211 -1.06198 -1.06125 -1.06118 -1.06034 -1.06020 -0.28870 -0.28520 -0.26236 -0.25762 0.05032 0.07141 0.10000 0.10121 0.11692 0.13123 0.13813 0.14331 0.15475 0.15563 0.18901 0.20417 0.21083 0.21181 kpt# 50, nband= 46, wtk= 0.00391, kpt= -0.1250 0.1250 0.1250 (reduced coord) -2.01044 -2.00984 -1.50967 -1.50566 -1.50327 -1.49541 -1.49342 -1.49320 -1.48950 -1.48710 -1.48579 -1.48469 -1.47954 -1.47841 -1.47496 -1.47383 -1.47363 -1.46869 -1.46723 -1.46645 -1.46434 -1.46222 -1.06178 -1.06158 -1.06047 -1.06032 -1.05997 -1.05965 -0.29936 -0.29555 -0.26775 -0.26227 0.03723 0.05953 0.12284 0.12357 0.13235 0.14590 0.14652 0.15276 0.16427 0.16535 0.18251 0.20812 0.22176 0.23098 prteigrs : prtvol=0 or 1, do not print more k-points. Total charge density [el/Bohr^3] Maximum= 1.9092E+00 at reduced coord. 0.3704 0.7037 0.9000 Next maximum= 1.9092E+00 at reduced coord. 0.2963 0.6667 0.9000 Minimum= 8.6592E-04 at reduced coord. 0.6667 0.3333 0.1300 Next minimum= 8.6592E-04 at reduced coord. 0.3333 0.6667 0.6300 Integrated= 9.2000E+01 Constant unreduced E calculation - final values: (a. u.) E: 0.000000000E+00 0.000000000E+00 5.000000000E-04 P: -2.855087796E-10 1.234164705E-10 1.714223977E-04 ebar: 0.000000000E+00 0.000000000E+00 1.272325067E-02 pbar: -2.326098823E-08 2.033837435E-08 5.481576867E-02 e: 0.000000000E+00 0.000000000E+00 1.448399718E-03 p: -3.061166700E-08 2.036104346E-08 6.240161888E-03 (S.I.), that is V/m for E, and C/m^2 for P - E: 0.000000000E+00 0.000000000E+00 2.571103160E+08 P: -1.633531672E-08 7.061243920E-09 9.807891598E-03 Please check: COMMENT - As a rough estimate, to be below the critical field, the bandgap of your system should be larger than 2.77 eV. -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 4.56034581E-02 sigma(3 2)= -2.50745761E-12 sigma(2 2)= 4.56034581E-02 sigma(3 1)= 5.36349544E-13 sigma(3 3)= 4.53271742E-02 sigma(2 1)= -7.04552012E-13 -Cartesian components of stress tensor (GPa) [Pressure= -1.3390E+03 GPa] - sigma(1 1)= 1.34169983E+03 sigma(3 2)= -7.37719375E-08 - sigma(2 2)= 1.34169983E+03 sigma(3 1)= 1.57799457E-08 - sigma(3 3)= 1.33357128E+03 sigma(2 1)= -2.07286324E-08 ================================================================================ == DATASET 3 ================================================================== - nproc = 48 --- !COMMENT src_file: m_xgScalapack.F90 src_line: 251 message: | xgScalapack in auto mode ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 1. getdim_nloc : deduce lmnmax = 18, lnmax = 6, lmnmaxso= 18, lnmaxso= 6. Exchange-correlation functional for the present dataset will be: GGA: Perdew-Burke-Ernzerhof functional - ixc=11 Citation for XC functional: J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996) --- !WARNING src_file: m_fftw3.F90 src_line: 2556 message: | Using FFTW3 with threads but HAVE_OPENMP is not defined! ... Unit cell volume ucvol= 9.2631004E+02 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees setup1 : take into account q-point for computing boxcut. getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 27 27 100 ecut(hartree)= 18.375 => boxcut(ratio)= 2.03656 kpgio: loop on k-points done in parallel inwffil: examining the header of disk file abo_DS1_WFK ================================================================================ - hdr_check: checking restart file header for consistency - current calculation restart file ------------------- ------------ calculation expects a wf_planewave | input file contains a wf_planewave . ABINIT code version 8.10.1 | ABINIT code version 8.10.1 . date 20190110 bantot **** natom 6 | date 20190110 bantot **** natom 6 nkpt 512 nsym 1 ngfft 27, 27, 100 | nkpt 260 nsym 1 ngfft 27, 27, 100 ntypat 2 ecut_eff 18.3746627 | ntypat 2 ecut_eff 18.3746627 usepaw 0 | usepaw 0 usewvl 0 | usewvl 0 rprimd: | rprimd: 6.4833405 -0.0000000 0.0000000 | 6.4833405 -0.0000000 0.0000000 -3.2416702 5.6147376 0.0000000 | -3.2416702 5.6147376 0.0000000 0.0000000 0.0000000 25.4465013 | 0.0000000 0.0000000 25.4465013 --- !WARNING src_file: m_hdr.F90 src_line: 4029 message: | input nkpt=512 not equal disk file nkpt=260 ... symafm: | symafm: 1 | 1 symrel: | symrel: 1 0 0 0 1 0 0 0 1 | 1 0 0 0 1 0 0 0 1 typat: | typat: 1 1 2 2 2 2 | 1 1 2 2 2 2 so_psp : | so_psp : 1 1 | 1 1 --- !WARNING src_file: m_hdr.F90 src_line: 4275 message: | input kptopt= 3 /= disk file kptopt= 2 ... tnons: | tnons: 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 znucl: | znucl: 42.00 34.00 | 42.00 34.00 pseudopotential atom type 1: | pseudopotential atom type 1: pspso 0 pspxc 11 | pspso 0 pspxc 11 pspdat 180410 pspcod 8 zion 14.0 | pspdat 180410 pspcod 8 zion 14.0 pseudopotential atom type 2: | pseudopotential atom type 2: pspso 0 pspxc 11 | pspso 0 pspxc 11 pspdat 180415 pspcod 8 zion 16.0 | pspdat 180415 pspcod 8 zion 16.0 xred: | xred: 0.3333333 0.6666667 0.2500000 | 0.3333333 0.6666667 0.2500000 0.6666667 0.3333333 0.7500000 | 0.6666667 0.3333333 0.7500000 0.3333333 0.6666667 0.6293563 | 0.3333333 0.6666667 0.6293563 0.6666667 0.3333333 0.3706437 | 0.6666667 0.3333333 0.3706437 0.6666667 0.3333333 0.1293563 | 0.6666667 0.3333333 0.1293563 0.3333333 0.6666667 0.8706437 | 0.3333333 0.6666667 0.8706437 --- !WARNING src_file: m_hdr.F90 src_line: 4570 message: | Restart of self-consistent calculation need translated wavefunctions. ... Indeed, critical differences between current calculation and restart file have been detected in: * the number, position, or weight of k-points * the format of wavefunctions (istwfk) ================================================================================ -inwffil : will read wavefunctions from disk file abo_DS1_WFK initwf: disk file gives npw= 3517 nband= 46 for kpt number= 1 initwf: 46 bands have been initialized from disk initwf: disk file gives npw= 3481 nband= 46 for kpt number= 2 initwf: 46 bands have been initialized from disk initwf: disk file gives npw= 3475 nband= 46 for kpt number= 3 initwf: 46 bands have been initialized from disk initwf: disk file gives npw= 3497 nband= 46 for kpt number= 4 initwf: 46 bands have been initialized from disk initwf: disk file gives npw= 3508 nband= 46 for kpt number= 5 initwf: 46 bands have been initialized from disk initwf: disk file gives npw= 3481 nband= 46 for kpt number= 6 initwf: 46 bands have been initialized from disk initwf: disk file gives npw= 3489 nband= 46 for kpt number= 7 initwf: 46 bands have been initialized from disk initwf: disk file gives npw= 3484 nband= 46 for kpt number= 8 initwf: 46 bands have been initialized from disk - newkpt: read input wf with ikpt,npw= 1 3517, make ikpt,npw= 1 3517 - newkpt: read input wf with ikpt,npw= 2 3481, make ikpt,npw= 2 3481 - newkpt: read input wf with ikpt,npw= 3 3475, make ikpt,npw= 3 3475 - newkpt: read input wf with ikpt,npw= 4 3497, make ikpt,npw= 4 3497 - newkpt: read input wf with ikpt,npw= 5 3508, make ikpt,npw= 5 3508 - newkpt: read input wf with ikpt,npw= 4 3497, make ikpt,npw= 6 3497 - newkpt: read input wf with ikpt,npw= 3 3475, make ikpt,npw= 7 3475 - newkpt: read input wf with ikpt,npw= 2 3481, make ikpt,npw= 8 3481 - newkpt: read input wf with ikpt,npw= 6 3481, make ikpt,npw= 9 3481 - newkpt: read input wf with ikpt,npw= 7 3489, make ikpt,npw= 10 3489 - newkpt: read input wf with ikpt,npw= 8 3484, make ikpt,npw= 11 3484 respfn : eigen0 array getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 27 27 100 ecut(hartree)= 18.375 => boxcut(ratio)= 2.03656 mkrho: echo density (plane-wave part only) Total charge density [el/Bohr^3] Maximum= 1.9092E+00 at reduced coord. 0.3704 0.7037 0.9000 Minimum= 8.6592E-04 at reduced coord. 0.6667 0.3333 0.1300 Integrated= 9.2000E+01 ==> Calculation of the frozen part of the second order derivatives, this can take some time... ==> Calculation of the frozen part of the second order derivative done ====> STARTING DFT-D3 computation Begin the computation of the Coordination Numbers (CN) required for DFT-D3 energy corrections... ... Done. max(CN) = 8.10191 (atom 1) ; min(CN) = 3.74780 (atom 5) Begin the computation of the C6(CN) required for DFT-D3 energy corrections... ... Done. max(C6) =******** ; min(C6) =******** Begin the computation of pair-wise term of DFT-D3 energy contribution... ...Done. -------------------------------------------------------------- Van der Waals DFT-D3 semi-empirical dispersion potential with Becke-Jonhson (BJ) refined by Grimme et al. J. Comput. Chem. 32, 1456 (2011) --------------------------------------------------------------- Scaling factors: s6 = 1.000, s8 = 0.787 Damping parameters: a1 = 0.429, a2 = 4.441 Cut-off radius = 1.22451E+02 Bohr Number of pairs contributing = 298872 DFT-D3 (no 3-body) energy contribution = -9.13794E-02 Ha --------------------------------------------------------------- 3-Body Term Contribution: Number of shells considered = 23 Additional 3-body contribution = 6.40062170248E-03 Ha Total E (2-body and 3-body) = -8.49787322824E-02Ha ---------------------------------------------------------------- ==> initialize data related to q vector <== respfn : the norm of the phonon wavelength (as input) was small (<1.d-7). q has been set exactly to (0 0 0) The list of irreducible perturbations for this q vector is: 1) idir= 1 ipert= 1 2) idir= 2 ipert= 1 3) idir= 3 ipert= 1 4) idir= 1 ipert= 2 5) idir= 2 ipert= 2 6) idir= 3 ipert= 2 7) idir= 1 ipert= 3 8) idir= 2 ipert= 3 9) idir= 3 ipert= 3 10) idir= 1 ipert= 4 11) idir= 2 ipert= 4 12) idir= 3 ipert= 4 13) idir= 1 ipert= 5 14) idir= 2 ipert= 5 15) idir= 3 ipert= 5 16) idir= 1 ipert= 6 17) idir= 2 ipert= 6 18) idir= 3 ipert= 6 ================================================================================ Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 6.4833405 0.0000000 0.0000000 G(1)= 0.1542415 0.0890514 0.0000000 R(2)= -3.2416702 5.6147376 0.0000000 G(2)= 0.0000000 0.1781027 0.0000000 R(3)= 0.0000000 0.0000000 25.4465013 G(3)= 0.0000000 0.0000000 0.0392981 Unit cell volume ucvol= 9.2631004E+02 bohr^3 Unit cell volume ucvol= 9.2631004E+02 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 27 27 100 ecut(hartree)= 18.375 => boxcut(ratio)= 2.03656 -------------------------------------------------------------------------------- Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000 Perturbation : displacement of atom 1 along direction 1 symkpt : not enough symmetry to change the number of k points. getmpw: optimal value of mpw= 3517 kpgio: loop on k-points done in parallel inwffil: examining the header of disk file abo_DS1_WFK ================================================================================ - hdr_check: checking restart file header for consistency - current calculation restart file ------------------- ------------ calculation expects a wf_planewave | input file contains a wf_planewave . ABINIT code version 8.10.1 | ABINIT code version 8.10.1 . date 20190110 bantot **** natom 6 | date 20190110 bantot **** natom 6 nkpt 512 nsym 1 ngfft 27, 27, 100 | nkpt 260 nsym 1 ngfft 27, 27, 100 ntypat 2 ecut_eff 18.3746627 | ntypat 2 ecut_eff 18.3746627 usepaw 0 | usepaw 0 usewvl 0 | usewvl 0 rprimd: | rprimd: 6.4833405 -0.0000000 0.0000000 | 6.4833405 -0.0000000 0.0000000 -3.2416702 5.6147376 0.0000000 | -3.2416702 5.6147376 0.0000000 0.0000000 0.0000000 25.4465013 | 0.0000000 0.0000000 25.4465013 --- !WARNING src_file: m_hdr.F90 src_line: 4029 message: | input nkpt=512 not equal disk file nkpt=260 ... symafm: | symafm: 1 | 1 symrel: | symrel: 1 0 0 0 1 0 0 0 1 | 1 0 0 0 1 0 0 0 1 typat: | typat: 1 1 2 2 2 2 | 1 1 2 2 2 2 so_psp : | so_psp : 1 1 | 1 1 --- !WARNING src_file: m_hdr.F90 src_line: 4275 message: | input kptopt= 3 /= disk file kptopt= 2 ... tnons: | tnons: 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 znucl: | znucl: 42.00 34.00 | 42.00 34.00 pseudopotential atom type 1: | pseudopotential atom type 1: pspso 0 pspxc 11 | pspso 0 pspxc 11 pspdat 180410 pspcod 8 zion 14.0 | pspdat 180410 pspcod 8 zion 14.0 pseudopotential atom type 2: | pseudopotential atom type 2: pspso 0 pspxc 11 | pspso 0 pspxc 11 pspdat 180415 pspcod 8 zion 16.0 | pspdat 180415 pspcod 8 zion 16.0 xred: | xred: 0.3333333 0.6666667 0.2500000 | 0.3333333 0.6666667 0.2500000 0.6666667 0.3333333 0.7500000 | 0.6666667 0.3333333 0.7500000 0.3333333 0.6666667 0.6293563 | 0.3333333 0.6666667 0.6293563 0.6666667 0.3333333 0.3706437 | 0.6666667 0.3333333 0.3706437 0.6666667 0.3333333 0.1293563 | 0.6666667 0.3333333 0.1293563 0.3333333 0.6666667 0.8706437 | 0.3333333 0.6666667 0.8706437 --- !WARNING src_file: m_hdr.F90 src_line: 4570 message: | Restart of self-consistent calculation need translated wavefunctions. ... Indeed, critical differences between current calculation and restart file have been detected in: * the number, position, or weight of k-points * the format of wavefunctions (istwfk) ================================================================================ -inwffil : will read wavefunctions from disk file abo_DS1_WFK initwf: disk file gives npw= 3517 nband= 46 for kpt number= 1 initwf: 46 bands have been initialized from disk initwf: disk file gives npw= 3481 nband= 46 for kpt number= 2 initwf: 46 bands have been initialized from disk initwf: disk file gives npw= 3475 nband= 46 for kpt number= 3 initwf: 46 bands have been initialized from disk initwf: disk file gives npw= 3497 nband= 46 for kpt number= 4 initwf: 46 bands have been initialized from disk initwf: disk file gives npw= 3508 nband= 46 for kpt number= 5 initwf: 46 bands have been initialized from disk initwf: disk file gives npw= 3481 nband= 46 for kpt number= 6 initwf: 46 bands have been initialized from disk initwf: disk file gives npw= 3489 nband= 46 for kpt number= 7 initwf: 46 bands have been initialized from disk initwf: disk file gives npw= 3484 nband= 46 for kpt number= 8 initwf: 46 bands have been initialized from disk - newkpt: read input wf with ikpt,npw= 1 3517, make ikpt,npw= 1 3517 - newkpt: read input wf with ikpt,npw= 2 3481, make ikpt,npw= 2 3481 - newkpt: read input wf with ikpt,npw= 3 3475, make ikpt,npw= 3 3475 - newkpt: read input wf with ikpt,npw= 4 3497, make ikpt,npw= 4 3497 - newkpt: read input wf with ikpt,npw= 5 3508, make ikpt,npw= 5 3508 - newkpt: read input wf with ikpt,npw= 4 3497, make ikpt,npw= 6 3497 - newkpt: read input wf with ikpt,npw= 3 3475, make ikpt,npw= 7 3475 - newkpt: read input wf with ikpt,npw= 2 3481, make ikpt,npw= 8 3481 - newkpt: read input wf with ikpt,npw= 6 3481, make ikpt,npw= 9 3481 - newkpt: read input wf with ikpt,npw= 7 3489, make ikpt,npw= 10 3489 - newkpt: read input wf with ikpt,npw= 8 3484, make ikpt,npw= 11 3484 getmpw: optimal value of mpw= 3517 kpgio: loop on k-points done in parallel qpt is Gamma, psi_k+q initialized from psi_k in memory dfpt_looppert : eigenq array Initialisation of the first-order wave-functions : ireadwf= 0 wfconv : 46 bands set=0 with npw= 3517, for ikpt= 1 wfconv : 46 bands set=0 with npw= 3481, for ikpt= 2 wfconv : 46 bands set=0 with npw= 3475, for ikpt= 3 wfconv : 46 bands set=0 with npw= 3497, for ikpt= 4 wfconv : 46 bands set=0 with npw= 3508, for ikpt= 5 wfconv : 46 bands set=0 with npw= 3497, for ikpt= 6 wfconv : 46 bands set=0 with npw= 3475, for ikpt= 7 wfconv : 46 bands set=0 with npw= 3481, for ikpt= 8 wfconv : 46 bands set=0 with npw= 3481, for ikpt= 9 wfconv : 46 bands set=0 with npw= 3489, for ikpt= 10 wfconv : 46 bands set=0 with npw= 3484, for ikpt= 11 Initializing rhor1 from valence densities taken from pseudopotential files getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 27 27 100 ecut(hartree)= 18.375 => boxcut(ratio)= 2.03656 initberry: Reciprocal lattice coordinates of the electric field efield_dot(1:3) = 0.000000000 0.000000000 0.012723251 dfptff_initberry: for direction 1, nkstr = 8, nstr = 64 dfptff_initberry: for direction 2, nkstr = 8, nstr = 64 dfptff_initberry: for direction 3, nkstr = 8, nstr = 64 ------------------------------------------------------- Primary job terminated normally, but 1 process returned a non-zero exit code. Per user-direction, the job has been aborted. -------------------------------------------------------