ABINIT 9.4.0 -instrng: 151 lines of input have been read from file Al.inpt .Version 9.4.0 of ABINIT .(MPI version, prepared for a x86_64_linux_intel18.0 computer) .Copyright (C) 1998-2021 ABINIT group . ABINIT comes with ABSOLUTELY NO WARRANTY. It is free software, and you are welcome to redistribute it under certain conditions (GNU General Public License, see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt). ABINIT is a project of the Universite Catholique de Louvain, Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt . Please read https://docs.abinit.org/theory/acknowledgments for suggested acknowledgments of the ABINIT effort. For more information, see https://www.abinit.org . .Starting date : Mon 29 Mar 2021. - ( at 15h37 ) ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ === Build Information === Version : 9.4.0 Build target : x86_64_linux_intel18.0 Build date : 20210323 === Compiler Suite === C compiler : intel18.0 C++ compiler : intel18.0 Fortran compiler : intel18.0 CFLAGS : -g -O2 CXXFLAGS : -g -O2 FCFLAGS : -g -extend-source -nofpscomp -I/home/XXXXXX/abinit-9.4.0/fallb ... FC_LDFLAGS : -static-intel -static-libgcc === Optimizations === Debug level : basic Optimization level : standard Architecture : intel_xeon === Multicore === Parallel build : Parallel I/O : openMP support : GPU support : === Connectors / Fallbacks === LINALG flavor : mkl FFT flavor : dfti HDF5 : yes NetCDF : yes NetCDF Fortran : yes LibXC : yes Wannier90 : no === Experimental features === Exports : GW double-precision : ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Default optimizations: -O3 Optimizations for 43_ptgroups: -O0 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ CPP options activated during the build: CC_INTEL CXX_INTEL FC_INTEL HAVE_DFTI HAVE_FC_ALLOCATABLE_DT... HAVE_FC_ASYNC HAVE_FC_COMMAND_ARGUMENT HAVE_FC_COMMAND_LINE HAVE_FC_CONTIGUOUS HAVE_FC_CPUTIME HAVE_FC_EXIT HAVE_FC_FLUSH HAVE_FC_GAMMA HAVE_FC_IEEE_ARITHMETIC HAVE_FC_IEEE_EXCEPTIONS HAVE_FC_IOMSG HAVE_FC_ISO_C_BINDING HAVE_FC_ISO_FORTRAN_2008 HAVE_FC_LONG_LINES HAVE_FC_MOVE_ALLOC HAVE_FC_ON_THE_FLY_SHAPE HAVE_FC_PRIVATE HAVE_FC_PROTECTED HAVE_FC_SHIFTLR HAVE_FC_STREAM_IO HAVE_HDF5 HAVE_LIBPAW_ABINIT HAVE_LIBPSML HAVE_LIBTETRA_ABINIT HAVE_LIBXC HAVE_LINALG_AXPBY HAVE_LINALG_GEMM3M HAVE_LINALG_GEMMT HAVE_LINALG_MKL_IMATCOPY HAVE_LINALG_MKL_OMATADD HAVE_LINALG_MKL_OMATCOPY HAVE_LINALG_MKL_THREADS HAVE_LINALG_SCALAPACK HAVE_MPI HAVE_MPI2 HAVE_MPI_IALLGATHER HAVE_MPI_IALLREDUCE HAVE_MPI_IALLTOALL HAVE_MPI_IALLTOALLV HAVE_MPI_IBCAST HAVE_MPI_IGATHERV HAVE_MPI_INTEGER16 HAVE_MPI_IO HAVE_MPI_TYPE_CREATE_S... HAVE_NETCDF HAVE_NETCDF_FORTRAN HAVE_OS_LINUX HAVE_TIMER_ABINIT HAVE_XMLF90 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - input file -> Al_abinit.in - output file -> Al.abo - root for input files -> Ali - root for output files -> Alo -instrng: 151 lines of input have been read from file Al_abinit.in For atom type 1, psp file is /home/XXXXXX/pseudo/Al.lps read the values zionpsp= 3.0 , pspcod= 8 , lmax= 0 inpspheads: deduce mpsang = 1, n1xccc = 0. ======================================================= invars1m : enter jdtset= 0 symlatt: the Bravais lattice is cP (primitive cubic) xred is defined in input file ingeo: takes atomic coordinates from input array xred symlatt: the Bravais lattice is cP (primitive cubic) symlatt: the Bravais lattice is cP (primitive cubic) --- !COMMENT src_file: m_symfind.F90 src_line: 1018 message: | The Bravais lattice determined only from the primitive vectors, bravais(1)= 7, 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 mC (one-face-centered monoclinic) --- !COMMENT src_file: m_symfind.F90 src_line: 1027 message: | The Bravais lattice determined from modified primitive vectors, bravais(1)= 2, 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) inkpts: Sum of 1 k point weights is 1.000000 inkpts: Sum of 1 k point weights is 1.000000 getmpw sequential formula gave: 116335 ==================================================================================================== Searching for all possible proc distributions for this input with #CPUs<=40: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ | npkpt| npfft| npband| bandpp| #MPI(proc)| WEIGHT| | 1<< 1| 1<< 38| 1<< 40| 1<< 4500| 1<< 40| <= 40| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ | 1| 4| 10| 150| 40| 28.482| | 1| 20| 2| 750| 40| 27.300| | 1| 8| 5| 300| 40| 27.230| | 1| 4| 10| 90| 40| 25.185| | 1| 12| 3| 500| 36| 24.694| | 1| 18| 2| 750| 36| 24.610| | 1| 6| 6| 250| 36| 24.489| | 1| 20| 2| 450| 40| 24.155| | 1| 8| 5| 180| 40| 24.094| | 1| 4| 9| 100| 36| 22.790| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Only the best possible choices for nproc are printed... >>> Possible (best) choices for the number of bands (nband) are: with: npfft=4 nband= 4420 using 40 CPUs = 40 MPI x 1 threads (npband= 10) nband= 4520 using 40 CPUs = 40 MPI x 1 threads (npband= 10) nband= 4530 using 40 CPUs = 40 MPI x 1 threads (npband= 10) nband= 4460 using 40 CPUs = 40 MPI x 1 threads (npband= 10) nband= 4540 using 40 CPUs = 40 MPI x 1 threads (npband= 10) nband= 4550 using 40 CPUs = 40 MPI x 1 threads (npband= 10) nband= 4470 using 40 CPUs = 40 MPI x 1 threads (npband= 10) nband= 4430 using 40 CPUs = 40 MPI x 1 threads (npband= 10) nband= 4560 using 40 CPUs = 40 MPI x 1 threads (npband= 10) nband= 4570 using 40 CPUs = 40 MPI x 1 threads (npband= 10) nband= 4410 using 40 CPUs = 40 MPI x 1 threads (npband= 10) nband= 4480 using 40 CPUs = 40 MPI x 1 threads (npband= 10) ==================================================================================================== For input ecut= 5.000000E+01 best grid ngfft= 160 160 160 max ecut= 5.495288E+01 ==== FFT mesh ==== FFT mesh divisions ........................ 160 160 160 Augmented FFT divisions ................... 161 161 160 FFT algorithm ............................. 401 FFT cache size ............................ 16 getmpw: optimal value of mpw= 2906 Symmetries : space group P1 (# 1); Bravais aP (primitive triclinic) --- !COMMENT src_file: m_memeval.F90 src_line: 2397 message: | Despite there is only a local part to pseudopotential(s), lmnmax and lnmax are set to 1. ... getdim_nloc : deduce lmnmax = 1, lnmax = 1, lmnmaxso= 1, lnmaxso= 1. memory: analysis of memory needs ================================================================================ Values of the parameters that define the memory need of the present run intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1 lnmax = 1 mgfft = 160 mpssoang = 1 mqgrid = 7631 natom = 108 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 1 n1xccc = 0 ntypat = 1 occopt = 3 xclevel = 1 - mband = 4500 mffmem = 1 mkmem = 1 mpw = 2906 nfft = 1024000 nkpt = 1 ================================================================================ P This job should need less than 1066.743 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 798.159 Mbytes ; DEN or POT disk file : 7.815 Mbytes. ================================================================================ Biggest array : cg(disk), with 199.5412 MBytes. memana : allocated an array of 199.541 Mbytes, for testing purposes. memana: allocated 1066.743Mbytes, for testing purposes. The job will continue. -------------------------------------------------------------------------------- ------------- Echo of variables that govern the present computation ------------ -------------------------------------------------------------------------------- - - outvars: echo of selected default values - iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 0 - - outvars: echo of global parameters not present in the input file - max_nthreads = 0 - -outvars: echo values of preprocessed input variables -------- These variables are accessible in NetCDF format (Alo_OUT.nc) - iomode 1 acell 2.3973400000E+01 2.3973400000E+01 2.3973400000E+01 Bohr amu 2.69815390E+01 autoparal 1 bandpp 150 densfor_pred 6 ecut 5.00000000E+01 Hartree - fftalg 401 istwfk 2 ixc -259 kptopt 0 P mkmem 1 natom 108 nband 4500 ngfft 160 160 160 nkpt 1 - npband 10 - npfft 4 nstep 50 nsym 1 ntypat 1 occ 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 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 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 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 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 occopt 3 ortalg -2 paral_kgb 1 spgroup 1 toldfe 5.00000000E-07 Hartree tsmear 3.16700000E-01 Hartree typat 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 wfoptalg 114 xangst 1.1110372779E+01 1.2249738789E+01 6.8843047293E-01 1.2095280056E+01 1.1811777875E+01 2.8696165115E+00 1.9127127776E+00 3.2893657589E+00 1.0424978388E+00 3.0334782004E+00 6.9701316636E-01 1.2308510827E+01 3.6343502535E+00 1.0095669745E+01 1.6817467187E-01 5.7774288815E+00 8.8431879216E+00 8.0706941721E-01 4.7629177385E+00 1.2118204244E+01 2.0451962989E-01 7.2065961525E+00 1.3215122344E+00 1.2469209269E+00 8.5100022186E+00 2.3029016471E+00 1.2390299688E+01 8.2969794122E+00 2.7229482332E+00 2.0245233491E+00 7.3604597386E+00 6.9798022094E-01 4.6357729282E+00 1.1680553076E+01 3.0059967062E+00 5.7684858245E-02 1.2570623949E+01 5.5903875303E+00 8.9637311625E+00 1.2394143003E+00 4.9874517280E+00 1.7008793257E+00 2.2029027436E+00 6.9874566172E+00 1.6934608934E+00 2.3921875310E+00 8.3425006118E+00 9.3408910366E-01 5.7687491134E+00 6.2319073247E+00 1.2390894873E+01 3.6614896141E+00 7.8110256761E+00 3.0157273337E+00 9.2502748802E+00 5.3274861397E+00 8.0816863638E-01 5.8572310869E+00 3.2428162052E+00 2.0916353181E+00 6.7017750393E+00 4.6023027848E+00 1.0279914441E+01 6.8619743812E+00 4.9311169961E+00 3.8624992833E+00 1.2054626111E+01 4.3732887733E+00 2.2557770162E+00 1.0294156413E+01 6.7522020850E+00 1.0901958341E+01 7.8594127465E-01 1.1026235974E+01 2.5897905050E+00 1.2446086225E+01 7.6436102338E+00 4.3382785153E+00 1.8810786791E+00 7.5335362223E+00 3.8376501201E+00 1.2623543283E+01 1.1577665162E+01 1.1965867211E+01 1.8588395319E-01 8.9508215313E+00 1.1919489175E+01 5.9741039631E+00 9.5082973829E+00 3.6967344903E+00 7.0932663352E+00 8.1633808520E+00 6.2989968772E-01 3.6390596160E+00 5.9586685649E+00 3.4762566774E+00 8.4733384316E+00 1.0410044664E+01 1.0563147536E+01 8.0236152241E+00 9.0209727657E+00 1.1462844427E+01 9.6460519727E+00 9.7408843672E+00 1.2104446491E+01 1.1492011318E+01 8.2269584902E+00 2.1540579940E+00 2.9517643022E+00 1.1300919182E+01 5.1669608646E+00 4.8171795490E+00 1.8843407773E+00 9.9234397213E+00 9.5536732369E-01 1.6890003068E+00 7.1912669629E+00 3.3555855472E+00 3.2269573550E+00 1.6493928320E+00 7.1962078863E+00 1.0300420682E+00 3.2433747648E+00 5.4750317940E+00 8.0989388032E-01 6.4137432457E+00 3.3514700245E+00 1.2630562494E+01 5.6465284808E+00 3.4778063574E+00 1.3937553687E+00 3.5412708348E+00 9.8686605050E+00 1.1634547391E+01 3.0228972691E+00 9.3320261138E+00 4.8760950045E+00 4.4074721717E+00 9.3662447925E+00 1.0500278218E+01 5.7942116406E+00 1.1318462997E+01 1.2634050571E+01 4.6271076605E+00 6.1219881734E-01 2.8180763806E+00 2.0871053253E+00 1.5838277900E+00 8.9661223927E+00 5.0401961450E+00 3.3117040232E+00 2.1976111109E+00 4.7468283170E+00 2.8060374271E+00 6.8442150910E+00 6.2680090253E+00 5.0676829926E+00 5.4520847835E+00 4.8118990674E+00 1.5521691057E+00 5.9829629361E+00 5.5717953672E+00 1.0383038534E+01 5.6017278941E+00 9.0676611571E+00 4.1928876589E+00 4.2039811371E+00 8.8348338458E+00 6.9689163405E+00 4.1083976066E+00 6.3952411672E+00 8.6383971754E+00 6.0518675380E+00 6.4855905967E+00 1.1450732021E+01 5.5025441916E+00 5.9583889108E+00 1.2571044699E+01 3.3695495138E+00 4.7479741706E+00 1.0983032577E+01 8.6229222724E+00 6.2974532232E+00 6.8707829139E-01 9.5302233845E+00 7.9640187747E+00 5.4539308633E+00 8.6245327698E+00 8.2096084941E+00 3.4988928766E-01 1.1467461067E+01 5.9913799354E+00 1.6689578726E+00 8.7200212935E-02 2.3250034411E+00 2.6180642255E+00 9.9023964493E+00 6.6438178469E+00 6.4695486469E+00 7.7907451985E+00 7.0096542045E+00 3.8933129794E+00 1.2126574901E+01 2.6135478704E+00 9.8880682751E+00 6.5990552807E+00 3.4601623084E+00 9.1769808992E+00 8.4239297433E+00 6.5444876825E+00 8.4141044135E+00 7.8727215355E+00 3.5555226509E+00 6.1859275706E+00 7.5089638462E+00 3.3468318314E+00 8.4489152829E-01 3.3723326581E+00 1.0406478060E+01 2.2284775561E-01 6.3509745543E-01 9.4926794051E+00 2.3850015729E+00 2.6588285781E-01 9.2148616077E+00 2.9550041742E+00 3.4151459044E+00 7.7930599310E+00 5.0047377223E+00 1.1389088289E+01 8.8830561735E+00 3.4403497604E+00 3.8508580541E+00 1.2541990690E+01 4.2682887505E+00 8.2923106454E-01 8.2481589693E+00 1.3526301577E+00 8.8646358446E-01 5.4043242073E+00 8.1959351170E+00 1.2581764100E+01 6.8448104025E+00 1.0098613294E+01 3.4238703151E+00 1.2662403695E+01 6.7626425042E+00 9.0733018880E-01 1.2004007771E+01 1.0795894684E+01 2.4497050078E+00 5.7318718942E+00 1.1092783903E+01 8.3601995159E+00 1.2505862818E+01 6.6864625321E-01 7.1756620773E+00 1.0667478414E+01 5.2040752393E+00 5.0176373949E+00 1.0298791549E+01 2.1524548038E+00 3.8840511695E+00 9.2704781751E+00 7.2390474311E+00 4.2664394358E+00 1.1998689840E+01 5.4470491324E+00 7.1679053936E+00 9.5776450368E+00 6.5974102007E+00 4.8747822643E+00 7.4770200147E+00 2.8150335377E+00 6.1535577373E+00 1.0669469256E+01 1.0728353909E+01 3.6754012249E+00 8.2322539034E+00 7.2549249173E+00 1.0507927298E+01 7.7429133893E+00 1.0711976778E+01 4.0351212087E-01 1.0722665288E+01 7.9077581301E+00 8.9446689892E+00 9.3573013549E+00 1.5665328646E+00 5.8893112821E+00 8.7457202148E+00 1.5773183985E+00 1.0832395555E+01 9.4670238959E+00 1.2633273505E+01 7.6973793133E+00 7.8843151408E+00 2.3939473574E+00 8.4318493049E+00 7.7233429190E+00 4.1007215943E+00 8.0862069814E+00 1.2446482820E+01 6.4912864871E+00 1.1971805636E+01 1.0928356804E+01 4.6968535969E+00 9.9288945617E+00 9.7933686922E+00 5.6466239443E+00 1.1488807589E+01 7.5694395365E+00 1.1371699612E+01 9.5024498545E+00 7.9623722231E+00 1.1091838047E+01 1.1378933994E+01 8.9353995804E+00 1.1647252648E+01 6.0648410568E+00 9.5796125360E-02 1.2109819531E+01 2.6647147612E+00 7.7539417874E+00 xcart 2.0995561787E+01 2.3148651510E+01 1.3009450554E+00 2.2856766807E+01 2.2321025326E+01 5.4227893131E+00 3.6145033205E+00 6.2160004353E+00 1.9700354094E+00 5.7324430287E+00 1.3171639954E+00 2.3259714567E+01 6.8679266500E+00 1.9078050947E+01 3.1780407233E-01 1.0917758338E+01 1.6711203313E+01 1.5251401687E+00 9.0006101191E+00 2.2900087244E+01 3.8648608930E-01 1.3618493079E+01 2.4972962043E+00 2.3563390611E+00 1.6081573583E+01 4.3518534240E+00 2.3414273115E+01 1.5679018819E+01 5.1456264348E+00 3.8257946794E+00 1.3909253118E+01 1.3189914637E+00 8.7603412486E+00 2.2073046394E+01 5.6805105311E+00 1.0900858410E-01 2.3755036584E+01 1.0564301409E+01 1.6938997026E+01 2.3421535928E+00 9.4249178669E+00 3.2141961106E+00 4.1628828828E+00 1.3204379372E+01 3.2001773054E+00 4.5205792920E+00 1.5765041420E+01 1.7651725896E+00 1.0901355954E+01 1.1776598129E+01 2.3415397851E+01 6.9192126090E+00 1.4760699345E+01 5.6988987522E+00 1.7480486178E+01 1.0067489781E+01 1.5272173919E+00 1.1068562651E+01 6.1280345270E+00 3.9526179210E+00 1.2664519429E+01 8.6970918438E+00 1.9426222964E+01 1.2967252311E+01 9.3184606519E+00 7.2990658339E+00 2.2779941985E+01 8.2643180816E+00 4.2628007776E+00 1.9453136390E+01 1.2759812735E+01 2.0601715577E+01 1.4852137656E+00 2.0836566267E+01 4.8939947960E+00 2.3519694391E+01 1.4444330008E+01 8.1981582821E+00 3.5547235379E+00 1.4236320272E+01 7.2521077209E+00 2.3855039632E+01 2.1878616415E+01 2.2612211972E+01 3.5126976403E-01 1.6914601358E+01 2.2524570184E+01 1.1289420380E+01 1.7968078044E+01 6.9858157726E+00 1.3404330761E+01 1.5426554129E+01 1.1903379010E+00 6.8768260556E+00 1.1260251704E+01 6.5691730880E+00 1.6012289067E+01 1.9672133447E+01 1.9961455945E+01 1.5162435369E+01 1.7047167979E+01 2.1661636671E+01 1.8228396492E+01 1.8407603746E+01 2.2874088859E+01 2.1716754107E+01 1.5546698453E+01 4.0705796830E+00 5.5780261400E+00 2.1355642303E+01 9.7641409735E+00 9.1031500806E+00 3.5608880101E+00 1.8752583369E+01 1.8053825981E+00 3.1917480182E+00 1.3589525108E+01 6.3411376996E+00 6.0980656434E+00 3.1169007380E+00 1.3598862100E+01 1.9464974143E+00 6.1290900518E+00 1.0346310659E+01 1.5304776305E+00 1.2120218221E+01 6.3333604889E+00 2.3868304019E+01 1.0670392430E+01 6.5721015586E+00 2.6338159430E+00 6.6920320402E+00 1.8649065653E+01 2.1986108250E+01 5.7124479665E+00 1.7634973620E+01 9.2144841564E+00 8.3289153429E+00 1.7699637551E+01 1.9842650152E+01 1.0949473157E+01 2.1388795310E+01 2.3874895529E+01 8.7439662657E+00 1.1568881037E+00 5.3253925809E+00 3.9440574754E+00 2.9930007648E+00 1.6943515796E+01 9.5245903700E+00 6.2582136371E+00 4.1528831461E+00 8.9702055190E+00 5.3026422558E+00 1.2933692116E+01 1.1844820456E+01 9.5765329844E+00 1.0302947094E+01 9.0931714165E+00 2.9331745218E+00 1.1306161413E+01 1.0529167312E+01 1.9621099256E+01 1.0585731591E+01 1.7135396253E+01 7.9234093813E+00 7.9443730169E+00 1.6695416398E+01 1.3169343327E+01 7.7637463216E+00 1.2085254360E+01 1.6324204889E+01 1.1436372239E+01 1.2255990038E+01 2.1638747540E+01 1.0398301556E+01 1.1259723235E+01 2.3755831686E+01 6.3675257724E+00 8.9723708684E+00 2.0754923679E+01 1.6294961560E+01 1.1900461927E+01 1.2983898026E+00 1.8009512182E+01 1.5049814401E+01 1.0306435679E+01 1.6298004959E+01 1.5513911712E+01 6.6119493050E-01 2.1670360855E+01 1.1322067236E+01 3.1538733066E+00 1.6478452118E-01 4.3936197616E+00 4.9474243845E+00 1.8712817348E+01 1.2554996207E+01 1.2225675146E+01 1.4722374796E+01 1.3246326733E+01 7.3572952806E+00 2.2915905493E+01 4.9388897102E+00 1.8685741023E+01 1.2470407216E+01 6.5387591381E+00 1.7341980626E+01 1.5918920178E+01 1.2367289400E+01 1.5900352995E+01 1.4877287623E+01 6.7189640694E+00 1.1689708986E+01 1.4189885211E+01 6.3245955741E+00 1.5966136005E+00 6.3727851528E+00 1.9665393541E+01 4.2112122743E-01 1.2001602585E+00 1.7938564343E+01 4.5069997993E+00 5.0244578470E-01 1.7413564791E+01 5.5841486108E+00 6.4536904632E+00 1.4726749007E+01 9.4575836622E+00 2.1522257769E+01 1.6786543391E+01 6.5013188485E+00 7.2770670989E+00 2.3700927565E+01 8.0658967946E+00 1.5670196129E+00 1.5586761553E+01 2.5561005571E+00 1.6751734014E+00 1.0212692685E+01 1.5488072774E+01 2.3776088418E+01 1.2934817092E+01 1.9083613447E+01 6.4701772101E+00 2.3928475167E+01 1.2779542267E+01 1.7146055689E+00 2.2684287184E+01 2.0401284312E+01 4.6292715711E+00 1.0831668109E+01 2.0962323627E+01 1.5798487501E+01 2.3632655781E+01 1.2635582983E+00 1.3560036148E+01 2.0158612731E+01 9.8342769772E+00 9.4819605105E+00 1.9461895527E+01 4.0675500925E+00 7.3397929965E+00 1.7518664872E+01 1.3679817108E+01 8.0624020961E+00 2.2674237750E+01 1.0293431093E+01 1.3545378140E+01 1.8099126118E+01 1.2467298466E+01 9.2120034369E+00 1.4129520118E+01 5.3196424410E+00 1.1628538866E+01 2.0162374877E+01 2.0273650745E+01 6.9455017436E+00 1.5556705334E+01 1.3709821208E+01 1.9857104817E+01 1.4631985777E+01 2.0242702452E+01 7.6252739974E-01 2.0262900809E+01 1.4943497191E+01 1.6902974739E+01 1.7682736904E+01 2.9603180923E+00 1.1129185435E+01 1.6527016041E+01 2.9806997975E+00 2.0470260962E+01 1.7890082457E+01 2.3873427086E+01 1.4545938843E+01 1.4899196362E+01 4.5239048821E+00 1.5933885980E+01 1.4595002947E+01 7.7492407604E+00 1.5280716649E+01 2.3520443847E+01 1.2266753711E+01 2.2623433968E+01 2.0651601441E+01 8.8757669845E+00 1.8762891524E+01 1.8506784747E+01 1.0670572830E+01 2.1710699936E+01 1.4304167703E+01 2.1489397933E+01 1.7957027817E+01 1.5046702870E+01 2.0960536218E+01 2.1503068932E+01 1.6885458095E+01 2.2010117706E+01 1.1460888637E+01 1.8102844152E-01 2.2884242433E+01 5.0355811210E+00 1.4652826428E+01 xred 8.7578573700E-01 9.6559735000E-01 5.4266189000E-02 9.5342199300E-01 9.3107466300E-01 2.2620026000E-01 1.5077141000E-01 2.5928739500E-01 8.2175887000E-02 2.3911681400E-01 5.4942728000E-02 9.7023011200E-01 2.8648112700E-01 7.9580080200E-01 1.3256529000E-02 4.5541134500E-01 6.9707272700E-01 6.3618017000E-02 3.7544153600E-01 9.5522901400E-01 1.6121455000E-02 5.6806681900E-01 1.0416946300E-01 9.8289732000E-02 6.7080904600E-01 1.8152842000E-01 9.7667719700E-01 6.5401732000E-01 2.1463899300E-01 1.5958498500E-01 5.8019526300E-01 5.5018957000E-02 3.6541922500E-01 9.2073074300E-01 2.3695055900E-01 4.5470640000E-03 9.9089142900E-01 4.4066763200E-01 7.0657466300E-01 9.7698015000E-02 3.9314064200E-01 1.3407343600E-01 1.7364591100E-01 5.5079293600E-01 1.3348867100E-01 1.8856646500E-01 6.5760557200E-01 7.3630465000E-02 4.5472715400E-01 4.9123604200E-01 9.7672411300E-01 2.8862041300E-01 6.1571155300E-01 2.3771758500E-01 7.2916174500E-01 4.1994417900E-01 6.3704664000E-02 4.6170183000E-01 2.5561808200E-01 1.6487515000E-01 5.2827381300E-01 3.6278090900E-01 8.1032406600E-01 5.4090167900E-01 3.8870000300E-01 3.0446519200E-01 9.5021740700E-01 3.4472866100E-01 1.7781377600E-01 8.1144670300E-01 5.3224877300E-01 8.5935727000E-01 6.1952571000E-02 8.6915357300E-01 2.0414270800E-01 9.8107462400E-01 6.0251487100E-01 3.4196894400E-01 1.4827782200E-01 5.9383818200E-01 3.0250643300E-01 9.9506284600E-01 9.1262050500E-01 9.4322090200E-01 1.4652480000E-02 7.0555704900E-01 9.3956510900E-01 4.7091444600E-01 7.4950061500E-01 2.9139862400E-01 5.5913348800E-01 6.4348628600E-01 4.9652444000E-02 2.8685234700E-01 4.6969773600E-01 2.7401925000E-01 6.6791898800E-01 8.2058170500E-01 8.3265018500E-01 6.3246912700E-01 7.1108678700E-01 9.0356965100E-01 7.6035925200E-01 7.6783450600E-01 9.5414454600E-01 9.0586875900E-01 6.4849785400E-01 1.6979567700E-01 2.3267563800E-01 8.9080573900E-01 4.0729062100E-01 3.7971877500E-01 1.4853496000E-01 7.8222460600E-01 7.5307741000E-02 1.3313706100E-01 5.6685848100E-01 2.6450723300E-01 2.5436799300E-01 1.3001496400E-01 5.6724795400E-01 8.1194049000E-02 2.5566211100E-01 4.3157460600E-01 6.3840658000E-02 5.0556943200E-01 2.6418282300E-01 9.9561614200E-01 4.4509299600E-01 2.7414140500E-01 1.0986409700E-01 2.7914405300E-01 7.7790658200E-01 9.1710430100E-01 2.3828276200E-01 7.3560586400E-01 3.8436284200E-01 3.4742320000E-01 7.3830318400E-01 8.2769445100E-01 4.5673426200E-01 8.9218864700E-01 9.9589109300E-01 3.6473617700E-01 4.8257156000E-02 2.2213756000E-01 1.6451806900E-01 1.2484673700E-01 7.0676315400E-01 3.9729827100E-01 2.6104823000E-01 1.7322879300E-01 3.7417327200E-01 2.2118857800E-01 5.3950178600E-01 4.9408179300E-01 3.9946494800E-01 4.2976578600E-01 3.7930253600E-01 1.2235121100E-01 4.7161276300E-01 4.3920208700E-01 8.1845292100E-01 4.4156154700E-01 7.1476704400E-01 3.3050837100E-01 3.3138282500E-01 6.9641420900E-01 5.4933148100E-01 3.2384836200E-01 5.0411098800E-01 6.8092990100E-01 4.7704423400E-01 5.1123286800E-01 9.0261487900E-01 4.3374329700E-01 4.6967569200E-01 9.9092459500E-01 2.6560795600E-01 3.7426359500E-01 8.6574802400E-01 6.7971007700E-01 4.9640276000E-01 5.4159602000E-02 7.5122895300E-01 6.2777138000E-01 4.2991130500E-01 6.7983702600E-01 6.4713022400E-01 2.7580357000E-02 9.0393356200E-01 4.7227624100E-01 1.3155719700E-01 6.8736400000E-03 1.8327061500E-01 2.0637141100E-01 7.8056585000E-01 5.2370528200E-01 5.0996834600E-01 6.1411292500E-01 5.5254268200E-01 3.0689411100E-01 9.5588883900E-01 2.0601540500E-01 7.7943641800E-01 5.2017683000E-01 2.7275059600E-01 7.2338427700E-01 6.6402430100E-01 5.1587548700E-01 6.6324981000E-01 6.2057478800E-01 2.8026746600E-01 4.8761164400E-01 5.9190124100E-01 2.6381721300E-01 6.6599381000E-02 2.6582734000E-01 8.2030056400E-01 1.7566187000E-02 5.0062163000E-02 7.4826951300E-01 1.8800002500E-01 2.0958470000E-02 7.2637026000E-01 2.3293102400E-01 2.6920213500E-01 6.1429538600E-01 3.9450322700E-01 8.9775575300E-01 7.0021538000E-01 2.7118885300E-01 3.0354756100E-01 9.8863438500E-01 3.3645193400E-01 6.5364930000E-02 6.5016900200E-01 1.0662236300E-01 6.9876338000E-02 4.2600101300E-01 6.4605240700E-01 9.9176956200E-01 5.3954871200E-01 7.9603283000E-01 2.6988984500E-01 9.9812605500E-01 5.3307174900E-01 7.1521168000E-02 9.4622736800E-01 8.5099670100E-01 1.9310033500E-01 4.5182027200E-01 8.7439927700E-01 6.5900070500E-01 9.8578657100E-01 5.2706679000E-02 5.6562841100E-01 8.4087416600E-01 4.1021619700E-01 3.9552005600E-01 8.1181207200E-01 1.6966930400E-01 3.0616404000E-01 7.3075428900E-01 5.7062482200E-01 3.3630616000E-01 9.4580817700E-01 4.2936884600E-01 5.6501698300E-01 7.5496701000E-01 5.2004715500E-01 3.8425936400E-01 5.8938323800E-01 2.2189770500E-01 4.8506006100E-01 8.4103109600E-01 8.4567273500E-01 2.8971700900E-01 6.4891527000E-01 5.7187638000E-01 8.2829739700E-01 6.1034253700E-01 8.4438179200E-01 3.1807228000E-02 8.4522432400E-01 6.2333658100E-01 7.0507206900E-01 7.3759820900E-01 1.2348344800E-01 4.6423058200E-01 6.8938974200E-01 1.2433362800E-01 8.5387391700E-01 7.4624719300E-01 9.9582984000E-01 6.0675327000E-01 6.2148866500E-01 1.8870518500E-01 6.6464856800E-01 6.0879987600E-01 3.2324329300E-01 6.3740298200E-01 9.8110588600E-01 5.1168185200E-01 9.4368900400E-01 8.6143815400E-01 3.7023396700E-01 7.8265458900E-01 7.7197163300E-01 4.4510052100E-01 9.0561622200E-01 5.9666829500E-01 8.9638507400E-01 7.4903967800E-01 6.2764158900E-01 8.7432471900E-01 8.9695533100E-01 7.0434139900E-01 9.1810580500E-01 4.7806688400E-01 7.5512210000E-03 9.5456808100E-01 2.1004868400E-01 6.1121186100E-01 znucl 13.00000 ================================================================================ chkinp: Checking input parameters for consistency. DATA TYPE INFORMATION: REAL: Data type name: REAL(DP) Kind value: 8 Precision: 15 Smallest nonnegligible quantity relative to 1: 0.22204460E-015 Smallest positive number: 0.22250739E-307 Largest representable number: 0.17976931E+309 INTEGER: Data type name: INTEGER(default) Kind value: 4 Bit size: 32 Largest representable number: 2147483647 LOGICAL: Data type name: LOGICAL Kind value: 4 CHARACTER: Data type name: CHARACTER Kind value: 1 ==== OpenMP parallelism is OFF ==== ==== Using MPI-2 specifications ==== MPI-IO support is ON xmpi_tag_ub ................ 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 .................. 1.000000000000000E-006 ================================================================================ == DATASET 1 ================================================================== - mpi_nproc: 40, omp_nthreads: -1 (-1 if OMP is not activated) --- !COMMENT src_file: m_xgScalapack.F90 src_line: 236 message: | xgScalapack in auto mode ... --- !COMMENT src_file: m_memeval.F90 src_line: 2397 message: | Despite there is only a local part to pseudopotential(s), lmnmax and lnmax are set to 1. ... getdim_nloc : deduce lmnmax = 1, lnmax = 1, lmnmaxso= 1, lnmaxso= 1. Karasiev, Sjostrom, Dufty & Trickey V. V. Karasiev, T. Sjostrom, J. Dufty, and S. B. Trickey, Phys. Rev. Lett. 112, 076403 (2014) Unit cell volume ucvol= 1.3778086E+04 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 160 160 160 ecut(hartree)= 50.000 => boxcut(ratio)= 2.09672 - pspini: atom type 1 psp file is /home/XXXXXX/pseudo/Al.lps - pspatm: opening atomic psp file /home/XXXXXX/pseudo/Al.lps - al BLPS | nov-7-2007 | Vg=25.18 bohr^-1 | Coulombic tail starts@6.5 bohr | OscTailCut=5.582 | Al_swAll_NO2.mat files - 13.00000 3.00000 6112007 znucl, zion, pspdat 8 2 0 0 1601 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well --- !WARNING src_file: m_pspini.F90 src_line: 1036 message: | Pseudopotential file pspxc: 2, not equal to input ixc: -259. These parameters must agree to get the same xc in ABINIT code as in psp construction. Action: check psp design or input file. Assume experienced user. Execution will continue. ... 0.00000000000000 -1.00000000000000 0.00000000000000 rchrg,fchrg,qchrg nproj 0 extension_switch 0 Note: local psp for atom with Z= 13.0 pspatm : epsatm= 25.08852635 --- l ekb(1:nproj) --> pspatm: atomic psp has been read and splines computed 8.77897714E+05 ecore*ucvol(ha*bohr**3) ==== Info on pseudopotentials ==== Norm-conserving pseudopotentials Number of pseudopotentials .. 1 Number of types of atoms .. 1 Scalar calculation (no spin-orbit term) Nonlocal part applied using Legendre polynomials Max number of non-local projectors over l and type 0 Highest angular momentum +1 ....... 1 Max number of (l,n) components .. 1 Max number of (l,m,n) components .. 1 Info on the Q-grid used for form factors in spline form: Number of q-points for radial functions ffspl .. 7631 Number of q-points for vlspl ................... 7631 vloc is computed in Reciprocal Space model core charge treated in real-space XC functional for type 1 is 2 Pseudo valence available: no wfconv: 4500 bands initialized randomly with npw= 2906, for ikpt= 1 _setup2: Arith. and geom. avg. npw (full set) are 5811.000 5811.000 initro: for itypat= 1, take decay length= 1.2500, initro: indeed, coreel= 10.0000, nval= 3 and densty= 0.0000E+00. ================================================================================ getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 160 160 160 ecut(hartree)= 50.000 => boxcut(ratio)= 2.09672 1/G**2 cut-off applied in the following step : cutoff-mode = CRYSTAL 1/G**2 cut-off applied in the following step : cutoff-mode = CRYSTAL 1/G**2 cut-off applied in the following step : cutoff-mode = CRYSTAL ITER STEP NUMBER 1 Max number of non-self-consistent loops: 2 You should try to get npband*bandpp= 450 For information matrix size is 8718000 - Will use non-blocking ialltoall for MPI-FFT You should try to get npband*bandpp= 450 For information matrix size is 8718000 newocc: new Fermi energy is -1.649699 , with nelect= 324.000000, Number of bisection calls: 47 mkrho: echo density (plane-wave part only) Total charge density [el/Bohr^3] Maximum= 3.1949E-01 at reduced coord. 0.8750 0.8938 0.2063 Minimum= 1.5085E-02 at reduced coord. 0.7500 0.1250 0.1500 Integrated= 4.7085E+02 Total charge density [el/Bohr^3] Maximum= 3.1949E-01 at reduced coord. 0.8750 0.8938 0.2063 Minimum= 1.5085E-02 at reduced coord. 0.7500 0.1250 0.1500 Integrated= 4.7085E+02 1/G**2 cut-off applied in the following step : cutoff-mode = CRYSTAL ETOT 1 1492.8968687981 1.493E+03 5.324E+00 6.301E+05 scprqt: = -3.6473451E-01 hartree Simple mixing update: residual square of the potential: 9099.64575024723 {SCF_istep: 1 , Vnl|psi>: 5400 , wall_time: ' 40:09 [minutes] '} <<< TIME ITER STEP NUMBER 2 Max number of non-self-consistent loops: 2 You should try to get npband*bandpp= 450 For information matrix size is 8718000 You should try to get npband*bandpp= 450 For information matrix size is 8718000 newocc: new Fermi energy is -1.275826 , with nelect= 324.000000, Number of bisection calls: 49 mkrho: echo density (plane-wave part only) Total charge density [el/Bohr^3] Maximum= 4.0052E-01 at reduced coord. 0.4313 0.5688 0.0063 Minimum= 1.3689E-02 at reduced coord. 0.8375 0.8563 0.0188 Integrated= 4.6275E+02 Total charge density [el/Bohr^3] Maximum= 4.0052E-01 at reduced coord. 0.4313 0.5688 0.0063 Minimum= 1.3689E-02 at reduced coord. 0.8375 0.8563 0.0188 Integrated= 4.6275E+02 ETOT 2 1702.4011420975 2.095E+02 5.157E+00 3.572E+05 scprqt: = -3.6166940E-01 hartree Pulay update with 1 previous iterations: mixing of old trial potential: alpha(m:m-4)= 1.32 -0.321 {SCF_istep: 2 , Vnl|psi>: 5400 , wall_time: ' 40:52 [minutes] '} <<< TIME ITER STEP NUMBER 3 You should try to get npband*bandpp= 450 For information matrix size is 8718000 newocc: new Fermi energy is -1.163716 , with nelect= 324.000000, Number of bisection calls: 50 mkrho: echo density (plane-wave part only) Total charge density [el/Bohr^3] Maximum= 4.0222E-01 at reduced coord. 0.4313 0.5688 0.0063 Minimum= 1.3910E-02 at reduced coord. 0.7688 0.0188 0.0938 Integrated= 4.5788E+02 Total charge density [el/Bohr^3] Maximum= 4.0222E-01 at reduced coord. 0.4313 0.5688 0.0063 Minimum= 1.3910E-02 at reduced coord. 0.7688 0.0188 0.0938 Integrated= 4.5788E+02 ETOT 3 1811.5124834707 1.091E+02 5.054E+00 2.300E+05 scprqt: = -3.6017512E-01 hartree Pulay update with 2 previous iterations: mixing of old trial potential: alpha(m:m-4)= 0.830 0.502 -0.333 {SCF_istep: 3 , Vnl|psi>: 2700 , wall_time: ' 20:07 [minutes] '} <<< TIME ITER STEP NUMBER 4 You should try to get npband*bandpp= 450 For information matrix size is 8718000 newocc: new Fermi energy is -1.048034 , with nelect= 324.000000, Number of bisection calls: 50 mkrho: echo density (plane-wave part only) Total charge density [el/Bohr^3] Maximum= 4.3823E-01 at reduced coord. 0.3375 0.0688 0.1500 Minimum= 1.2282E-02 at reduced coord. 0.9500 0.4500 0.2375 Integrated= 4.5026E+02 Total charge density [el/Bohr^3] Maximum= 4.3823E-01 at reduced coord. 0.3375 0.0688 0.1500 Minimum= 1.2282E-02 at reduced coord. 0.9500 0.4500 0.2375 Integrated= 4.5026E+02 ETOT 4 1921.9918631054 1.105E+02 5.335E+00 1.420E+05 scprqt: = -3.5786618E-01 hartree Pulay update with 3 previous iterations: mixing of old trial potential: alpha(m:m-4)= 0.653 0.305 0.258 -0.217 {SCF_istep: 4 , Vnl|psi>: 2700 , wall_time: ' 19:41 [minutes] '} <<< TIME ITER STEP NUMBER 5 You should try to get npband*bandpp= 450 For information matrix size is 8718000 newocc: new Fermi energy is -0.916551 , with nelect= 324.000000, Number of bisection calls: 49 mkrho: echo density (plane-wave part only) Total charge density [el/Bohr^3] Maximum= 5.1085E-01 at reduced coord. 0.2313 0.2688 0.1188 Minimum= 1.2936E-02 at reduced coord. 0.3438 0.7125 0.2313 Integrated= 4.4473E+02 Total charge density [el/Bohr^3] Maximum= 5.1085E-01 at reduced coord. 0.2313 0.2688 0.1188 Minimum= 1.2936E-02 at reduced coord. 0.3438 0.7125 0.2313 Integrated= 4.4473E+02 ETOT 5 2044.7184828194 1.227E+02 5.198E+00 9.111E+04 scprqt: = -3.5618998E-01 hartree Pulay update with 4 previous iterations: mixing of old trial potential: alpha(m:m-4)= 0.632 0.291 0.761E-01 0.114 -0.114 {SCF_istep: 5 , Vnl|psi>: 2700 , wall_time: ' 19:37 [minutes] '} <<< TIME ITER STEP NUMBER 6 You should try to get npband*bandpp= 450 For information matrix size is 8718000 newocc: new Fermi energy is -0.798920 , with nelect= 324.000000, Number of bisection calls: 51 mkrho: echo density (plane-wave part only) Total charge density [el/Bohr^3] Maximum= 4.5766E-01 at reduced coord. 0.4313 0.5688 0.0000 Minimum= 1.1862E-02 at reduced coord. 0.7563 0.0625 0.2000 Integrated= 4.3854E+02 Total charge density [el/Bohr^3] Maximum= 4.5766E-01 at reduced coord. 0.4313 0.5688 0.0000 Minimum= 1.1862E-02 at reduced coord. 0.7563 0.0625 0.2000 Integrated= 4.3854E+02 ETOT 6 2174.7392744405 1.300E+02 4.991E+00 6.423E+04 scprqt: = -3.5425597E-01 hartree Pulay update with 5 previous iterations: mixing of old trial potential: alpha(m:m-4)= 0.546 0.375 0.852E-01 -0.108E-01 0.465E-01 {SCF_istep: 6 , Vnl|psi>: 2700 , wall_time: ' 19:23 [minutes] '} <<< TIME ITER STEP NUMBER 7 You should try to get npband*bandpp= 450 For information matrix size is 8718000 newocc: new Fermi energy is -0.706980 , with nelect= 324.000000, Number of bisection calls: 50 mkrho: echo density (plane-wave part only) Total charge density [el/Bohr^3] Maximum= 4.4586E-01 at reduced coord. 0.1250 0.7063 0.1500 Minimum= 1.2110E-02 at reduced coord. 0.7188 0.0375 0.2438 Integrated= 4.3255E+02 Total charge density [el/Bohr^3] Maximum= 4.4586E-01 at reduced coord. 0.1250 0.7063 0.1500 Minimum= 1.2110E-02 at reduced coord. 0.7188 0.0375 0.2438 Integrated= 4.3255E+02 ETOT 7 2309.6956373672 1.350E+02 5.135E+00 5.365E+04 scprqt: = -3.5240370E-01 hartree Pulay update with 6 previous iterations: mixing of old trial potential: alpha(m:m-4)= 0.404 0.319 0.245 0.272E-02 0.410E-02 {SCF_istep: 7 , Vnl|psi>: 2700 , wall_time: ' 19:30 [minutes] '} <<< TIME ITER STEP NUMBER 8 You should try to get npband*bandpp= 450 For information matrix size is 8718000 newocc: new Fermi energy is -0.616572 , with nelect= 324.000000, Number of bisection calls: 51 mkrho: echo density (plane-wave part only) Total charge density [el/Bohr^3] Maximum= 4.3608E-01 at reduced coord. 0.5625 0.1063 0.1000 Minimum= 1.2313E-02 at reduced coord. 0.7375 0.7250 0.0688 Integrated= 4.2510E+02 Total charge density [el/Bohr^3] Maximum= 4.3608E-01 at reduced coord. 0.5625 0.1063 0.1000 Minimum= 1.2313E-02 at reduced coord. 0.7375 0.7250 0.0688 Integrated= 4.2510E+02 ETOT 8 2461.4358636191 1.517E+02 5.009E+00 7.020E+04 scprqt: = -3.5017620E-01 hartree Pulay update with 7 previous iterations: mixing of old trial potential: alpha(m:m-4)= 0.284 0.242 0.224 0.198 -0.193E-01 {SCF_istep: 8 , Vnl|psi>: 2700 , wall_time: ' 19:49 [minutes] '} <<< TIME ITER STEP NUMBER 9 You should try to get npband*bandpp= 450 For information matrix size is 8718000 newocc: new Fermi energy is -0.550765 , with nelect= 324.000000, Number of bisection calls: 51 mkrho: echo density (plane-wave part only) Total charge density [el/Bohr^3] Maximum= 4.5554E-01 at reduced coord. 0.9813 0.6000 0.0938 Minimum= 1.0681E-02 at reduced coord. 0.3688 0.2500 0.1875 Integrated= 4.2062E+02 Total charge density [el/Bohr^3] Maximum= 4.5554E-01 at reduced coord. 0.9813 0.6000 0.0938 Minimum= 1.0681E-02 at reduced coord. 0.3688 0.2500 0.1875 Integrated= 4.2062E+02 ETOT 9 2626.3720036649 1.649E+02 4.729E+00 6.748E+04 scprqt: = -3.4844451E-01 hartree Pulay update with 7 previous iterations: mixing of old trial potential: alpha(m:m-4)= 0.271 0.156 0.133 0.162 0.169 {SCF_istep: 9 , Vnl|psi>: 2700 , wall_time: ' 19:30 [minutes] '} <<< TIME ITER STEP NUMBER 10 You should try to get npband*bandpp= 450 For information matrix size is 8718000 newocc: new Fermi energy is -0.467774 , with nelect= 324.000000, Number of bisection calls: 50 mkrho: echo density (plane-wave part only) Total charge density [el/Bohr^3] Maximum= 4.9170E-01 at reduced coord. 0.2313 0.8938 0.1500 Minimum= 1.0923E-02 at reduced coord. 0.7250 0.1250 0.1438 Integrated= 4.1497E+02 Total charge density [el/Bohr^3] Maximum= 4.9170E-01 at reduced coord. 0.2313 0.8938 0.1500 Minimum= 1.0923E-02 at reduced coord. 0.7250 0.1250 0.1438 Integrated= 4.1497E+02 ETOT 10 2780.7711442109 1.544E+02 4.596E+00 1.286E+05 scprqt: = -3.4680299E-01 hartree Pulay update with 7 previous iterations: mixing of old trial potential: alpha(m:m-4)= 0.128 0.198 0.991E-01 0.106 0.154 {SCF_istep: 10 , Vnl|psi>: 2700 , wall_time: ' 19:27 [minutes] '} <<< TIME ITER STEP NUMBER 11 You should try to get npband*bandpp= 450 For information matrix size is 8718000 newocc: new Fermi energy is -0.416748 , with nelect= 324.000000, Number of bisection calls: 49 mkrho: echo density (plane-wave part only) Total charge density [el/Bohr^3] Maximum= 4.6565E-01 at reduced coord. 0.3875 0.8938 0.2000 Minimum= 1.1331E-02 at reduced coord. 0.6563 0.5750 0.0375 Integrated= 4.1049E+02 Total charge density [el/Bohr^3] Maximum= 4.6565E-01 at reduced coord. 0.3875 0.8938 0.2000 Minimum= 1.1331E-02 at reduced coord. 0.6563 0.5750 0.0375 Integrated= 4.1049E+02 ETOT 11 2927.2422284181 1.465E+02 4.860E+00 1.871E+05 scprqt: = -3.4534832E-01 hartree Pulay update with 7 previous iterations: mixing of old trial potential: alpha(m:m-4)= -0.224E-01 0.101 0.198 0.107 0.128 {SCF_istep: 11 , Vnl|psi>: 2700 , wall_time: ' 19:57 [minutes] '} <<< TIME ITER STEP NUMBER 12 You should try to get npband*bandpp= 450 For information matrix size is 8718000 newocc: new Fermi energy is -0.362200 , with nelect= 324.000000, Number of bisection calls: 50 mkrho: echo density (plane-wave part only) Total charge density [el/Bohr^3] Maximum= 4.7957E-01 at reduced coord. 0.3313 0.0688 0.1500 Minimum= 1.0605E-02 at reduced coord. 0.5000 0.2000 0.0188 Integrated= 4.0445E+02 Total charge density [el/Bohr^3] Maximum= 4.7957E-01 at reduced coord. 0.3313 0.0688 0.1500 Minimum= 1.0605E-02 at reduced coord. 0.5000 0.2000 0.0188 Integrated= 4.0445E+02 ETOT 12 3066.3958270504 1.392E+02 5.167E+00 2.791E+05 scprqt: = -3.4357457E-01 hartree Pulay update with 7 previous iterations: mixing of old trial potential: alpha(m:m-4)= -0.263E-01 -0.259E-01 0.106 0.206 0.124 {SCF_istep: 12 , Vnl|psi>: 2700 , wall_time: ' 19:06 [minutes] '} <<< TIME ITER STEP NUMBER 13 You should try to get npband*bandpp= 450 For information matrix size is 8718000 newocc: new Fermi energy is -0.316535 , with nelect= 324.000000, Number of bisection calls: 52 mkrho: echo density (plane-wave part only) Total charge density [el/Bohr^3] Maximum= 5.1641E-01 at reduced coord. 0.0750 0.1313 0.0688 Minimum= 1.0015E-02 at reduced coord. 0.6375 0.0000 0.2188 Integrated= 4.0077E+02 Total charge density [el/Bohr^3] Maximum= 5.1641E-01 at reduced coord. 0.0750 0.1313 0.0688 Minimum= 1.0015E-02 at reduced coord. 0.6375 0.0000 0.2188 Integrated= 4.0077E+02 ETOT 13 3196.6416475804 1.302E+02 5.049E+00 3.573E+05 scprqt: = -3.4255251E-01 hartree Pulay update with 7 previous iterations: mixing of old trial potential: alpha(m:m-4)= -0.489E-01 -0.741E-01 -0.152E-01 0.132 0.249 {SCF_istep: 13 , Vnl|psi>: 2700 , wall_time: ' 19:32 [minutes] '} <<< TIME ITER STEP NUMBER 14 You should try to get npband*bandpp= 450 For information matrix size is 8718000 newocc: new Fermi energy is -0.274457 , with nelect= 324.000000, Number of bisection calls: 52 mkrho: echo density (plane-wave part only) Total charge density [el/Bohr^3] Maximum= 4.8886E-01 at reduced coord. 0.2688 0.3000 0.2375 Minimum= 9.4863E-03 at reduced coord. 0.8000 0.1000 0.2313 Integrated= 3.9779E+02 Total charge density [el/Bohr^3] Maximum= 4.8886E-01 at reduced coord. 0.2688 0.3000 0.2375 Minimum= 9.4863E-03 at reduced coord. 0.8000 0.1000 0.2313 Integrated= 3.9779E+02 ETOT 14 3332.9178767490 1.363E+02 5.293E+00 4.339E+05 scprqt: = -3.4150887E-01 hartree Pulay update with 7 previous iterations: mixing of old trial potential: alpha(m:m-4)= 0.853E-02 -0.140 -0.134 0.722E-02 0.197 {SCF_istep: 14 , Vnl|psi>: 2700 , wall_time: ' 18:51 [minutes] '} <<< TIME ITER STEP NUMBER 15 You should try to get npband*bandpp= 450 For information matrix size is 8718000 newocc: new Fermi energy is -0.234237 , with nelect= 324.000000, Number of bisection calls: 49 mkrho: echo density (plane-wave part only) Total charge density [el/Bohr^3] Maximum= 4.5130E-01 at reduced coord. 0.2250 0.5438 0.2438 Minimum= 1.0138E-02 at reduced coord. 0.3750 0.5188 0.0438 Integrated= 3.9434E+02 Total charge density [el/Bohr^3] Maximum= 4.5130E-01 at reduced coord. 0.2250 0.5438 0.2438 Minimum= 1.0138E-02 at reduced coord. 0.3750 0.5188 0.0438 Integrated= 3.9434E+02 ETOT 15 3444.9155917075 1.120E+02 4.864E+00 5.392E+05 scprqt: = -3.4060546E-01 hartree Pulay update with 7 previous iterations: mixing of old trial potential: alpha(m:m-4)= 0.113 -0.113 -0.216 -0.149 0.481E-01 {SCF_istep: 15 , Vnl|psi>: 2700 , wall_time: ' 19:04 [minutes] '} <<< TIME ITER STEP NUMBER 16 You should try to get npband*bandpp= 450 For information matrix size is 8718000 newocc: new Fermi energy is -0.206760 , with nelect= 324.000000, Number of bisection calls: 52 mkrho: echo density (plane-wave part only) Total charge density [el/Bohr^3] Maximum= 4.4497E-01 at reduced coord. 0.2625 0.1813 0.1250 Minimum= 8.7635E-03 at reduced coord. 0.7500 0.9500 0.2313 Integrated= 3.9180E+02 Total charge density [el/Bohr^3] Maximum= 4.4497E-01 at reduced coord. 0.2625 0.1813 0.1250 Minimum= 8.7635E-03 at reduced coord. 0.7500 0.9500 0.2313 Integrated= 3.9180E+02 ETOT 16 3562.2492754238 1.173E+02 4.992E+00 5.711E+05 scprqt: = -3.3984340E-01 hartree Pulay update with 7 previous iterations: mixing of old trial potential: alpha(m:m-4)= 0.110 -0.895E-01 -0.183 -0.164 -0.100 {SCF_istep: 16 , Vnl|psi>: 2700 , wall_time: ' 19:05 [minutes] '} <<< TIME ITER STEP NUMBER 17 You should try to get npband*bandpp= 450 For information matrix size is 8718000 newocc: new Fermi energy is -0.182848 , with nelect= 324.000000, Number of bisection calls: 52 mkrho: echo density (plane-wave part only) Total charge density [el/Bohr^3] Maximum= 4.4836E-01 at reduced coord. 0.2688 0.9938 0.1875 Minimum= 9.2316E-03 at reduced coord. 0.7750 0.0688 0.1938 Integrated= 3.9004E+02 Total charge density [el/Bohr^3] Maximum= 4.4836E-01 at reduced coord. 0.2688 0.9938 0.1875 Minimum= 9.2316E-03 at reduced coord. 0.7750 0.0688 0.1938 Integrated= 3.9004E+02 ETOT 17 3670.7472499877 1.085E+02 5.542E+00 5.727E+05 scprqt: = -3.3929876E-01 hartree Pulay update with 7 previous iterations: mixing of old trial potential: alpha(m:m-4)= 0.241 -0.147 -0.276 -0.230 -0.859E-01 {SCF_istep: 17 , Vnl|psi>: 2700 , wall_time: ' 19:04 [minutes] '} <<< TIME ITER STEP NUMBER 18 You should try to get npband*bandpp= 450 For information matrix size is 8718000 newocc: new Fermi energy is -0.157106 , with nelect= 324.000000, Number of bisection calls: 52 mkrho: echo density (plane-wave part only) Total charge density [el/Bohr^3] Maximum= 4.3777E-01 at reduced coord. 0.6563 0.2188 0.1563 Minimum= 9.1159E-03 at reduced coord. 0.6875 0.3875 0.0313 Integrated= 3.8839E+02 Total charge density [el/Bohr^3] Maximum= 4.3777E-01 at reduced coord. 0.6563 0.2188 0.1563 Minimum= 9.1159E-03 at reduced coord. 0.6875 0.3875 0.0313 Integrated= 3.8839E+02 ETOT 18 3764.8832503063 9.414E+01 5.363E+00 5.466E+05 scprqt: = -3.3890332E-01 hartree Pulay update with 7 previous iterations: mixing of old trial potential: alpha(m:m-4)= 0.455 0.444E-01 -0.398 -0.479 -0.246 {SCF_istep: 18 , Vnl|psi>: 2700 , wall_time: ' 18:04 [minutes] '} <<< TIME ITER STEP NUMBER 19 You should try to get npband*bandpp= 450 For information matrix size is 8718000 newocc: new Fermi energy is -0.133484 , with nelect= 324.000000, Number of bisection calls: 52 mkrho: echo density (plane-wave part only) Total charge density [el/Bohr^3] Maximum= 4.4574E-01 at reduced coord. 0.0250 0.9063 0.2250 Minimum= 9.1730E-03 at reduced coord. 0.9688 0.1125 0.2438 Integrated= 3.8684E+02 Total charge density [el/Bohr^3] Maximum= 4.4574E-01 at reduced coord. 0.0250 0.9063 0.2250 Minimum= 9.1730E-03 at reduced coord. 0.9688 0.1125 0.2438 Integrated= 3.8684E+02 ETOT 19 3839.9935316763 7.511E+01 5.121E+00 5.379E+05 scprqt: = -3.3848206E-01 hartree Pulay update with 7 previous iterations: mixing of old trial potential: alpha(m:m-4)= 0.458 0.206 -0.139 -0.637 -0.581 {SCF_istep: 19 , Vnl|psi>: 2700 , wall_time: ' 18:36 [minutes] '} <<< TIME ITER STEP NUMBER 20 You should try to get npband*bandpp= 450 For information matrix size is 8718000 newocc: new Fermi energy is -0.109101 , with nelect= 324.000000, Number of bisection calls: 51 mkrho: echo density (plane-wave part only) Total charge density [el/Bohr^3] Maximum= 4.6739E-01 at reduced coord. 0.1063 0.0688 0.1750 Minimum= 8.9604E-03 at reduced coord. 0.7000 0.9938 0.1875 Integrated= 3.8368E+02 Total charge density [el/Bohr^3] Maximum= 4.6739E-01 at reduced coord. 0.1063 0.0688 0.1750 Minimum= 8.9604E-03 at reduced coord. 0.7000 0.9938 0.1875 Integrated= 3.8368E+02 ETOT 20 3908.5273796504 6.853E+01 5.185E+00 5.350E+05 scprqt: = -3.3770654E-01 hartree Pulay update with 7 previous iterations: mixing of old trial potential: alpha(m:m-4)= 0.344 0.192 0.103 -0.181 -0.582 {SCF_istep: 20 , Vnl|psi>: 2700 , wall_time: ' 18:09 [minutes] '} <<< TIME ITER STEP NUMBER 21 You should try to get npband*bandpp= 450 For information matrix size is 8718000 newocc: new Fermi energy is -0.100682 , with nelect= 324.000000, Number of bisection calls: 52 mkrho: echo density (plane-wave part only) Total charge density [el/Bohr^3] Maximum= 4.3568E-01 at reduced coord. 0.9063 0.6438 0.1688 Minimum= 8.9171E-03 at reduced coord. 0.7750 0.8938 0.1750 Integrated= 3.8329E+02 Total charge density [el/Bohr^3] Maximum= 4.3568E-01 at reduced coord. 0.9063 0.6438 0.1688 Minimum= 8.9171E-03 at reduced coord. 0.7750 0.8938 0.1750 Integrated= 3.8329E+02 ETOT 21 4003.1365777246 9.461E+01 5.119E+00 4.828E+05 scprqt: = -3.3759997E-01 hartree Pulay update with 7 previous iterations: mixing of old trial potential: alpha(m:m-4)= 0.565 -0.305E-01 0.101 0.118 -0.118 {SCF_istep: 21 , Vnl|psi>: 2700 , wall_time: ' 18:10 [minutes] '} <<< TIME ITER STEP NUMBER 22 You should try to get npband*bandpp= 450 For information matrix size is 8718000 newocc: new Fermi energy is -0.082014 , with nelect= 324.000000, Number of bisection calls: 50 mkrho: echo density (plane-wave part only) Total charge density [el/Bohr^3] Maximum= 4.5711E-01 at reduced coord. 0.2313 0.2688 0.1250 Minimum= 8.3474E-03 at reduced coord. 0.4063 0.2000 0.0000 Integrated= 3.8124E+02 Total charge density [el/Bohr^3] Maximum= 4.5711E-01 at reduced coord. 0.2313 0.2688 0.1250 Minimum= 8.3474E-03 at reduced coord. 0.4063 0.2000 0.0000 Integrated= 3.8124E+02 ETOT 22 4064.2921912845 6.116E+01 5.734E+00 3.783E+05 scprqt: = -3.3707872E-01 hartree Pulay update with 7 previous iterations: mixing of old trial potential: alpha(m:m-4)= 0.911 0.265 -0.142 0.103 0.248 {SCF_istep: 22 , Vnl|psi>: 2700 , wall_time: ' 18:07 [minutes] '} <<< TIME ITER STEP NUMBER 23 You should try to get npband*bandpp= 450 For information matrix size is 8718000 newocc: new Fermi energy is -0.067867 , with nelect= 324.000000, Number of bisection calls: 51 mkrho: echo density (plane-wave part only) Total charge density [el/Bohr^3] Maximum= 4.7128E-01 at reduced coord. 0.4313 0.5625 0.0000 Minimum= 8.8962E-03 at reduced coord. 0.7625 0.9688 0.1750 Integrated= 3.7944E+02 Total charge density [el/Bohr^3] Maximum= 4.7128E-01 at reduced coord. 0.4313 0.5625 0.0000 Minimum= 8.8962E-03 at reduced coord. 0.7625 0.9688 0.1750 Integrated= 3.7944E+02 ETOT 23 4130.8476220983 6.656E+01 5.416E+00 1.518E+05 scprqt: = -3.3678941E-01 hartree Pulay update with 7 previous iterations: mixing of old trial potential: alpha(m:m-4)= 1.03 0.393 0.573E-01 -0.216 -0.485E-01 {SCF_istep: 23 , Vnl|psi>: 2700 , wall_time: ' 17:54 [minutes] '} <<< TIME ITER STEP NUMBER 24 You should try to get npband*bandpp= 450 For information matrix size is 8718000 newocc: new Fermi energy is -0.052396 , with nelect= 324.000000, Number of bisection calls: 49 mkrho: echo density (plane-wave part only) Total charge density [el/Bohr^3] Maximum= 4.1394E-01 at reduced coord. 0.2375 0.8875 0.1625 Minimum= 8.6441E-03 at reduced coord. 0.3500 0.3250 0.0063 Integrated= 3.7917E+02 Total charge density [el/Bohr^3] Maximum= 4.1394E-01 at reduced coord. 0.2375 0.8875 0.1625 Minimum= 8.6441E-03 at reduced coord. 0.3500 0.3250 0.0063 Integrated= 3.7917E+02 ETOT 24 4185.4632194161 5.462E+01 5.392E+00 3.087E+04 scprqt: = -3.3681365E-01 hartree Pulay update with 7 previous iterations: mixing of old trial potential: alpha(m:m-4)= 0.661 0.471 0.128 -0.845E-02 -0.182 {SCF_istep: 24 , Vnl|psi>: 2700 , wall_time: ' 17:54 [minutes] '} <<< TIME ITER STEP NUMBER 25 You should try to get npband*bandpp= 450 For information matrix size is 8718000 newocc: new Fermi energy is -0.043249 , with nelect= 324.000000, Number of bisection calls: 52 mkrho: echo density (plane-wave part only) Total charge density [el/Bohr^3] Maximum= 4.0954E-01 at reduced coord. 0.7375 0.3813 0.0938 Minimum= 8.9122E-03 at reduced coord. 0.7625 0.0000 0.0375 Integrated= 3.7828E+02 Total charge density [el/Bohr^3] Maximum= 4.0954E-01 at reduced coord. 0.7375 0.3813 0.0938 Minimum= 8.9122E-03 at reduced coord. 0.7625 0.0000 0.0375 Integrated= 3.7828E+02 ETOT 25 4233.3078454622 4.784E+01 5.885E+00 1.889E+04 scprqt: = -3.3661944E-01 hartree Pulay update with 7 previous iterations: mixing of old trial potential: alpha(m:m-4)= 0.502 0.348 0.278 0.578E-01 0.542E-02 {SCF_istep: 25 , Vnl|psi>: 2700 , wall_time: ' 17:45 [minutes] '} <<< TIME ITER STEP NUMBER 26 You should try to get npband*bandpp= 450 For information matrix size is 8718000 newocc: new Fermi energy is -0.034453 , with nelect= 324.000000, Number of bisection calls: 52 mkrho: echo density (plane-wave part only) Total charge density [el/Bohr^3] Maximum= 4.2159E-01 at reduced coord. 0.1750 0.5563 0.1250 Minimum= 9.1176E-03 at reduced coord. 0.6125 0.4313 0.1875 Integrated= 3.7730E+02 Total charge density [el/Bohr^3] Maximum= 4.2159E-01 at reduced coord. 0.1750 0.5563 0.1250 Minimum= 9.1176E-03 at reduced coord. 0.6125 0.4313 0.1875 Integrated= 3.7730E+02 ETOT 26 4286.2701662254 5.296E+01 5.792E+00 2.138E+04 scprqt: = -3.3645369E-01 hartree Pulay update with 7 previous iterations: mixing of old trial potential: alpha(m:m-4)= 0.351 0.338 0.225 0.210 0.397E-01 {SCF_istep: 26 , Vnl|psi>: 2700 , wall_time: ' 18:10 [minutes] '} <<< TIME ITER STEP NUMBER 27 You should try to get npband*bandpp= 450 For information matrix size is 8718000 newocc: new Fermi energy is -0.025890 , with nelect= 324.000000, Number of bisection calls: 52 mkrho: echo density (plane-wave part only) Total charge density [el/Bohr^3] Maximum= 4.1133E-01 at reduced coord. 0.1000 0.3938 0.1375 Minimum= 8.4067E-03 at reduced coord. 0.7875 0.0125 0.0125 Integrated= 3.7686E+02 Total charge density [el/Bohr^3] Maximum= 4.1133E-01 at reduced coord. 0.1000 0.3938 0.1375 Minimum= 8.4067E-03 at reduced coord. 0.7875 0.0125 0.0125 Integrated= 3.7686E+02 ETOT 27 4332.7676550009 4.650E+01 5.824E+00 1.139E+04 scprqt: = -3.3646700E-01 hartree Pulay update with 7 previous iterations: mixing of old trial potential: alpha(m:m-4)= 0.333 0.233 0.245 0.146 0.145 {SCF_istep: 27 , Vnl|psi>: 2700 , wall_time: ' 18:05 [minutes] '} <<< TIME ITER STEP NUMBER 28 You should try to get npband*bandpp= 450 For information matrix size is 8718000 newocc: new Fermi energy is -0.020083 , with nelect= 324.000000, Number of bisection calls: 51 mkrho: echo density (plane-wave part only) Total charge density [el/Bohr^3] Maximum= 3.8918E-01 at reduced coord. 0.9063 0.6500 0.1688 Minimum= 8.5404E-03 at reduced coord. 0.7563 0.0313 0.0438 Integrated= 3.7625E+02 Total charge density [el/Bohr^3] Maximum= 3.8918E-01 at reduced coord. 0.9063 0.6500 0.1688 Minimum= 8.5404E-03 at reduced coord. 0.7563 0.0313 0.0438 Integrated= 3.7625E+02 ETOT 28 4373.9936088556 4.123E+01 6.481E+00 1.553E+04 scprqt: = -3.3624888E-01 hartree Pulay update with 7 previous iterations: mixing of old trial potential: alpha(m:m-4)= 0.264 0.276 0.174 0.188 0.102 {SCF_istep: 28 , Vnl|psi>: 2700 , wall_time: ' 17:53 [minutes] '} <<< TIME ITER STEP NUMBER 29 You should try to get npband*bandpp= 450 For information matrix size is 8718000 newocc: new Fermi energy is -0.012848 , with nelect= 324.000000, Number of bisection calls: 52 mkrho: echo density (plane-wave part only) Total charge density [el/Bohr^3] Maximum= 3.8985E-01 at reduced coord. 0.2813 0.6125 0.2375 Minimum= 8.9475E-03 at reduced coord. 0.7250 0.0250 0.1813 Integrated= 3.7623E+02 Total charge density [el/Bohr^3] Maximum= 3.8985E-01 at reduced coord. 0.2813 0.6125 0.2375 Minimum= 8.9475E-03 at reduced coord. 0.7250 0.0250 0.1813 Integrated= 3.7623E+02 ETOT 29 4412.9498977011 3.896E+01 5.830E+00 1.519E+04 scprqt: = -3.3632518E-01 hartree Pulay update with 7 previous iterations: mixing of old trial potential: alpha(m:m-4)= 0.245 0.204 0.229 0.133 0.148 {SCF_istep: 29 , Vnl|psi>: 2700 , wall_time: ' 18:09 [minutes] '} <<< TIME ITER STEP NUMBER 30 You should try to get npband*bandpp= 450 For information matrix size is 8718000 newocc: new Fermi energy is -0.005049 , with nelect= 324.000000, Number of bisection calls: 52 mkrho: echo density (plane-wave part only) Total charge density [el/Bohr^3] Maximum= 3.7835E-01 at reduced coord. 0.5375 0.3938 0.0563 Minimum= 8.6845E-03 at reduced coord. 0.7250 0.9813 0.2438 Integrated= 3.7440E+02 Total charge density [el/Bohr^3] Maximum= 3.7835E-01 at reduced coord. 0.5375 0.3938 0.0563 Minimum= 8.6845E-03 at reduced coord. 0.7250 0.9813 0.2438 Integrated= 3.7440E+02 ETOT 30 4441.9067089141 2.896E+01 5.776E+00 1.048E+04 scprqt: = -3.3601491E-01 hartree Pulay update with 7 previous iterations: mixing of old trial potential: alpha(m:m-4)= 0.217 0.193 0.152 0.195 0.992E-01 {SCF_istep: 30 , Vnl|psi>: 2700 , wall_time: ' 18:12 [minutes] '} <<< TIME ITER STEP NUMBER 31 You should try to get npband*bandpp= 450 For information matrix size is 8718000 newocc: new Fermi energy is -0.004208 , with nelect= 324.000000, Number of bisection calls: 52 mkrho: echo density (plane-wave part only) Total charge density [el/Bohr^3] Maximum= 4.2709E-01 at reduced coord. 0.9500 0.9313 0.2250 Minimum= 8.3562E-03 at reduced coord. 0.6625 0.3250 0.2438 Integrated= 3.7513E+02 Total charge density [el/Bohr^3] Maximum= 4.2709E-01 at reduced coord. 0.9500 0.9313 0.2250 Minimum= 8.3562E-03 at reduced coord. 0.6625 0.3250 0.2438 Integrated= 3.7513E+02 ETOT 31 4487.1343537364 4.523E+01 5.989E+00 1.722E+04 scprqt: = -3.3608940E-01 hartree Pulay update with 7 previous iterations: mixing of old trial potential: alpha(m:m-4)= 0.143 0.184 0.160 0.125 0.176 {SCF_istep: 31 , Vnl|psi>: 2700 , wall_time: ' 17:53 [minutes] '} <<< TIME ITER STEP NUMBER 32 You should try to get npband*bandpp= 450 For information matrix size is 8718000 newocc: new Fermi energy is -0.000216 , with nelect= 324.000000, Number of bisection calls: 52 mkrho: echo density (plane-wave part only) Total charge density [el/Bohr^3] Maximum= 4.5755E-01 at reduced coord. 0.4000 0.4250 0.1313 Minimum= 8.4222E-03 at reduced coord. 0.4625 0.1750 0.0313 Integrated= 3.7342E+02 Total charge density [el/Bohr^3] Maximum= 4.5755E-01 at reduced coord. 0.4000 0.4250 0.1313 Minimum= 8.4222E-03 at reduced coord. 0.4625 0.1750 0.0313 Integrated= 3.7342E+02 ETOT 32 4506.2865194038 1.915E+01 5.912E+00 1.825E+04 scprqt: = -3.3569027E-01 hartree Pulay update with 7 previous iterations: mixing of old trial potential: alpha(m:m-4)= 0.123 0.121 0.167 0.144 0.111 {SCF_istep: 32 , Vnl|psi>: 2700 , wall_time: ' 18:04 [minutes] '} <<< TIME ITER STEP NUMBER 33 You should try to get npband*bandpp= 450 For information matrix size is 8718000 newocc: new Fermi energy is 0.010748 , with nelect= 324.000000, Number of bisection calls: 50 mkrho: echo density (plane-wave part only) Total charge density [el/Bohr^3] Maximum= 3.9345E-01 at reduced coord. 0.9500 0.3438 0.1750 Minimum= 8.6873E-03 at reduced coord. 0.7000 0.9938 0.1375 Integrated= 3.7354E+02 Total charge density [el/Bohr^3] Maximum= 3.9345E-01 at reduced coord. 0.9500 0.3438 0.1750 Minimum= 8.6873E-03 at reduced coord. 0.7000 0.9938 0.1375 Integrated= 3.7354E+02 ETOT 33 4528.5135933793 2.223E+01 6.003E+00 2.051E+04 scprqt: = -3.3594924E-01 hartree Pulay update with 7 previous iterations: mixing of old trial potential: alpha(m:m-4)= 0.882E-01 0.113 0.119 0.162 0.151 {SCF_istep: 33 , Vnl|psi>: 2700 , wall_time: ' 17:45 [minutes] '} <<< TIME ITER STEP NUMBER 34 You should try to get npband*bandpp= 450 For information matrix size is 8718000 newocc: new Fermi energy is 0.014645 , with nelect= 324.000000, Number of bisection calls: 52 mkrho: echo density (plane-wave part only) Total charge density [el/Bohr^3] Maximum= 3.8968E-01 at reduced coord. 0.5688 0.0875 0.0063 Minimum= 8.6307E-03 at reduced coord. 0.7500 0.1188 0.0188 Integrated= 3.7303E+02 Total charge density [el/Bohr^3] Maximum= 3.8968E-01 at reduced coord. 0.5688 0.0875 0.0063 Minimum= 8.6307E-03 at reduced coord. 0.7500 0.1188 0.0188 Integrated= 3.7303E+02 ETOT 34 4556.3773116617 2.786E+01 6.104E+00 1.838E+04 scprqt: = -3.3593497E-01 hartree Pulay update with 7 previous iterations: mixing of old trial potential: alpha(m:m-4)= 0.857E-01 0.794E-01 0.109 0.112 0.161 {SCF_istep: 34 , Vnl|psi>: 2700 , wall_time: ' 17:56 [minutes] '} <<< TIME ITER STEP NUMBER 35 You should try to get npband*bandpp= 450 For information matrix size is 8718000 newocc: new Fermi energy is 0.016569 , with nelect= 324.000000, Number of bisection calls: 52 mkrho: echo density (plane-wave part only) Total charge density [el/Bohr^3] Maximum= 3.7654E-01 at reduced coord. 0.6625 0.6250 0.0250 Minimum= 8.2960E-03 at reduced coord. 0.4250 0.5000 0.0063 Integrated= 3.7281E+02 Total charge density [el/Bohr^3] Maximum= 3.7654E-01 at reduced coord. 0.6625 0.6250 0.0250 Minimum= 8.2960E-03 at reduced coord. 0.4250 0.5000 0.0063 Integrated= 3.7281E+02 ETOT 35 4604.3723234910 4.800E+01 6.247E+00 1.698E+04 scprqt: = -3.3587056E-01 hartree Pulay update with 7 previous iterations: mixing of old trial potential: alpha(m:m-4)= 0.114 0.761E-01 0.873E-01 0.118 0.119 {SCF_istep: 35 , Vnl|psi>: 2700 , wall_time: ' 17:57 [minutes] '} <<< TIME ITER STEP NUMBER 36 You should try to get npband*bandpp= 450 For information matrix size is 8718000 newocc: new Fermi energy is 0.015614 , with nelect= 324.000000, Number of bisection calls: 52 mkrho: echo density (plane-wave part only) Total charge density [el/Bohr^3] Maximum= 3.9214E-01 at reduced coord. 0.0250 0.9063 0.2188 Minimum= 7.7882E-03 at reduced coord. 0.7500 0.9563 0.1000 Integrated= 3.7333E+02 Total charge density [el/Bohr^3] Maximum= 3.9214E-01 at reduced coord. 0.0250 0.9063 0.2188 Minimum= 7.7882E-03 at reduced coord. 0.7500 0.9563 0.1000 Integrated= 3.7333E+02 ETOT 36 4630.1205260994 2.575E+01 6.435E+00 2.379E+04 scprqt: = -3.3608891E-01 hartree Pulay update with 7 previous iterations: mixing of old trial potential: alpha(m:m-4)= 0.106 0.109 0.761E-01 0.797E-01 0.124 {SCF_istep: 36 , Vnl|psi>: 2700 , wall_time: ' 18:06 [minutes] '} <<< TIME ITER STEP NUMBER 37 You should try to get npband*bandpp= 450 For information matrix size is 8718000