ABINIT 8.10.1 Give name for formatted input file: h-BNC8Primitive.in Give name for formatted output file: h-BNC8Primitive.out Give root name for generic input files: h-BNC8Primitivei Give root name for generic output files: h-BNC8Primitiveo Give root name for generic temporary files: h-BNC8Primitive .Version 8.10.1 of ABINIT .(MPI version, prepared for a x86_64_linux_gnu7.4 computer) .Copyright (C) 1998-2018 ABINIT group . ABINIT comes with ABSOLUTELY NO WARRANTY. It is free software, and you are welcome to redistribute it under certain conditions (GNU General Public License, see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt). ABINIT is a project of the Universite Catholique de Louvain, Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt . Please read https://docs.abinit.org/theory/acknowledgments for suggested acknowledgments of the ABINIT effort. For more information, see https://www.abinit.org . .Starting date : Sat 6 Mar 2021. - ( at 00h59 ) - The starting date is more than 2 years after the initial release - of this version of ABINIT, namely Oct 2018. - Note that the use beyond 3 years after the release will not be supported. - Action: please, switch to a more recent version of ABINIT. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ === Build Information === Version : 8.10.1 Build target : x86_64_linux_gnu7.4 Build date : 20200115 === Compiler Suite === C compiler : gnu7.4 C++ compiler : gnu7.4 Fortran compiler : gnu7.4 CFLAGS : -g -O2 -mtune=native -march=native CXXFLAGS : -g -O2 -mtune=native -march=native FCFLAGS : -g -ffree-line-length-none FC_LDFLAGS : === Optimizations === Debug level : basic Optimization level : standard Architecture : unknown_unknown === Multicore === Parallel build : yes Parallel I/O : yes openMP support : no GPU support : no === Connectors / Fallbacks === Connectors on : yes Fallbacks on : yes DFT flavor : libxc-fallback+atompaw-fallback+wannier90-fallback FFT flavor : fftw3 LINALG flavor : atlas MATH flavor : none TIMER flavor : abinit TRIO flavor : netcdf === Experimental features === Bindings : @enable_bindings@ Exports : no GW double-precision : yes ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Default optimizations: -O2 -mtune=native -march=native Optimizations for 43_ptgroups: -O0 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ CPP options activated during the build: CC_GNU CXX_GNU FC_GNU HAVE_ATOMPAW HAVE_FC_ALLOCATABLE_DT... HAVE_FC_ASYNC HAVE_FC_BACKTRACE HAVE_FC_COMMAND_ARGUMENT HAVE_FC_COMMAND_LINE HAVE_FC_CONTIGUOUS HAVE_FC_CPUTIME HAVE_FC_EXIT HAVE_FC_FLUSH HAVE_FC_GAMMA HAVE_FC_GETENV HAVE_FC_IEEE_EXCEPTIONS HAVE_FC_INT_QUAD HAVE_FC_IOMSG HAVE_FC_ISO_C_BINDING HAVE_FC_ISO_FORTRAN_2008 HAVE_FC_LONG_LINES HAVE_FC_MOVE_ALLOC HAVE_FC_PRIVATE HAVE_FC_PROTECTED HAVE_FC_STREAM_IO HAVE_FC_SYSTEM HAVE_FFT HAVE_FFT_FFTW3 HAVE_FFT_MPI HAVE_FFT_SERIAL HAVE_FORTRAN2003 HAVE_GW_DPC HAVE_LIBPAW_ABINIT HAVE_LIBTETRA_ABINIT HAVE_LIBXC HAVE_LINALG HAVE_LINALG_SERIAL HAVE_MPI HAVE_MPI2 HAVE_MPI_IALLREDUCE HAVE_MPI_IALLTOALL HAVE_MPI_IALLTOALLV HAVE_MPI_INTEGER16 HAVE_MPI_IO HAVE_MPI_TYPE_CREATE_S... HAVE_NETCDF HAVE_NETCDF_MPI HAVE_OS_LINUX HAVE_TIMER_ABINIT HAVE_WANNIER90 USE_MACROAVE ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - input file -> h-BNC8Primitive.in - output file -> h-BNC8Primitive.out - root for input files -> h-BNC8Primitivei - root for output files -> h-BNC8Primitiveo --- !WARNING src_file: m_nctk.F90 src_line: 570 message: | netcdf lib does not support MPI-IO and: NetCDF: Parallel operation on file opened for non-parallel access ... Asked to delete not existent file: __TMP_FILE__ --- !WARNING src_file: m_nctk.F90 src_line: 590 message: | The netcdf library does not support parallel IO, see message above Abinit won't be able to produce files in parallel e.g. when paral_kgb==1 is used. Action: install a netcdf4+HDF5 library with MPI-IO support. ... -instrng: 107 lines of input have been read from file h-BNC8Primitive.in Please give name of formatted atomic psp file iofn2 : for atom type 1, psp file is 5b.3.hgh Please give name of formatted atomic psp file iofn2 : for atom type 2, psp file is 7n.5.hgh Please give name of formatted atomic psp file iofn2 : for atom type 3, psp file is 6c.4.hgh read the values zionpsp= 3.0 , pspcod= 3 , lmax= 1 read the values zionpsp= 5.0 , pspcod= 3 , lmax= 1 read the values zionpsp= 4.0 , pspcod= 3 , lmax= 1 inpspheads: deduce mpsang = 2, n1xccc = 0. invars1 : treat image number: 1 symlatt : the Bravais lattice is mP (primitive monoclinic) xangst is defined in input file ingeo: takes atomic coordinates from input array xangst symlatt : the Bravais lattice is mP (primitive monoclinic) symlatt : the Bravais lattice is mP (primitive monoclinic) --- !COMMENT src_file: m_symfind.F90 src_line: 815 message: | The Bravais lattice determined only from the primitive vectors, bravais(1)= 2, 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 aP (primitive triclinic) symspgr : spgroup= 1 P1 (=C1^1) ingeo: angdeg(1:3)= 90.00000000 90.00000000 120.00000000 chkneu : initialized the occupation numbers for occopt= 1, spin-unpolarized or antiferromagnetic case : 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 mpi_setup: mkmem undefined in the input file.Use default mkmem = nkpt mpi_setup: With nkpt_me=16 and mkmem = 16, ground state wf handled in core. mpi_setup: mkqmem undefined in the input file.Use default mkqmem = nkpt mpi_setup: With nkpt_me=16 and mkqmem = 16, ground state wf handled in core. mpi_setup: mk1mem undefined in the input file.Use default mk1mem = nkpt mpi_setup: With nkpt_me=16 and mk1mem = 16, ground state wf handled in core. For input ecut= 7.260000E+01 best grid ngfft= 360 75 54 max ecut= 7.567276E+01 ==== FFT mesh ==== FFT mesh divisions ........................ 360 75 54 Augmented FFT divisions ................... 361 75 54 FFT algorithm ............................. 312 FFT cache size ............................ 16 getmpw: optimal value of mpw= 70602 Symmetries : space group P1 (# 1); Bravais aP (primitive triclinic) getdim_nloc : deduce lmnmax = 1, lnmax = 1, lmnmaxso= 4, lnmaxso= 2. For input ecut= 2.179184E+01 best grid ngfft= 180 40 30 max ecut= 2.210896E+01 ==== FFT mesh ==== FFT mesh divisions ........................ 180 40 30 Augmented FFT divisions ................... 181 41 30 FFT algorithm ............................. 101 FFT cache size ............................ 16 getmpw: optimal value of mpw= 523 memory : analysis of memory needs ================================================================================ Values of the parameters that define the memory need of the present run intxc = 0 ionmov = 1 iscf = 1 lmnmax = 1 lnmax = 1 mgfft = 360 mpssoang = 2 mqgrid = 3001 natom = 41 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 1 n1xccc = 0 ntypat = 3 occopt = 1 xclevel = 1 - mband = 88 mffmem = 1 mkmem = 16 mpw = 70602 nfft = 1458000 nkpt = 16 For the susceptibility and dielectric matrices, or tddft : mgfft = 180 nbnd_in_blk= 11 nfft = 216000 npw = 523 ================================================================================ P This job should need less than 1798.616 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 1516.842 Mbytes ; DEN or POT disk file : 11.126 Mbytes. ================================================================================ Biggest array : cg(disk), with 1516.8418 MBytes. memana : allocated an array of 1516.842 Mbytes, for testing purposes. memana: allocated 1798.616Mbytes, for testing purposes. The job will continue. -------------------------------------------------------------------------------- ------------- Echo of variables that govern the present computation ------------ -------------------------------------------------------------------------------- - - outvars: echo of selected default values - iomode0 = 0 , fftalg0 =312 , wfoptalg0 = 0 - - outvars: echo of global parameters not present in the input file - max_nthreads = 0 - -outvars: echo values of preprocessed input variables -------- These variables are accessible in NetCDF format (h-BNC8Primitiveo_OUT.nc) acell 4.2520000000E+01 9.4486000000E+00 6.8596000000E+00 Bohr amu 1.08110000E+01 1.40067400E+01 1.20110000E+01 diemac 1.10000000E+01 dilatmx 1.10000000E+00 ecut 6.00000000E+01 Hartree ecutsm 1.83746627E-02 Hartree - fftalg 312 getwfk -1 ionmov 1 iprcel 21 iscf 1 kpt 0.00000000E+00 0.00000000E+00 -2.50000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 2.50000000E-01 -2.50000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 0.00000000E+00 2.50000000E-01 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 2.50000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 -2.50000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 -2.50000000E-01 -2.50000000E-01 2.50000000E-01 -2.50000000E-01 2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 kptrlatt -2 2 2 2 -2 2 2 2 -2 kptrlen 2.74384000E+01 P mkmem 16 natom 41 nband 88 ngfft 360 75 54 nkpt 16 nstep 12 nsym 1 ntime 12 ntypat 3 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 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 optforces 1 prtcif 1 rprim 8.6602540378E-01 5.0000000000E-01 0.0000000000E+00 -8.6602540378E-01 5.0000000000E-01 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01 spgroup 1 toldff 5.00000000E-12 tolmxf 5.00000000E-11 tsmear 4.00000000E-02 Hartree typat 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 wtk 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 xangst 1.7500002000E+01 1.4433740000E+00 2.7225000000E+00 2.0000000000E+01 1.4433740000E+00 2.7225000000E+00 1.8750000000E+01 3.6084380000E+00 2.7225000000E+00 1.8750002000E+01 7.2168500000E-01 2.7225000000E+00 1.7500000000E+01 2.8867490000E+00 2.7225000000E+00 2.0000000000E+01 2.8867490000E+00 2.7225000000E+00 1.2500000000E+00 7.2168500000E-01 9.0750000000E-01 2.7110105332E-16 2.8867490000E+00 9.0750000000E-01 3.7500000000E+00 7.2168500000E-01 9.0750000000E-01 2.5000000000E+00 2.8867490000E+00 9.0750000000E-01 6.2500000000E+00 7.2168500000E-01 9.0750000000E-01 5.0000000000E+00 2.8867490000E+00 9.0750000000E-01 8.7500000000E+00 7.2168500000E-01 9.0750000000E-01 7.5000000000E+00 2.8867490000E+00 9.0750000000E-01 1.1250000000E+01 7.2168500000E-01 9.0750000000E-01 1.0000000000E+01 2.8867490000E+00 9.0750000000E-01 1.3750001000E+01 7.2168500000E-01 9.0750000000E-01 1.2500001000E+01 2.8867490000E+00 9.0750000000E-01 1.6250000000E+01 7.2168500000E-01 9.0750000000E-01 1.4999999000E+01 2.8867490000E+00 9.0750000000E-01 1.8750002000E+01 7.2168500000E-01 9.0750000000E-01 1.7500000000E+01 2.8867490000E+00 9.0750000000E-01 2.0000000000E+01 2.8867490000E+00 9.0750000000E-01 4.0260473328E-17 1.4433740000E+00 9.0750000000E-01 -1.2500000000E+00 3.6084380000E+00 9.0750000000E-01 2.5000000000E+00 1.4433740000E+00 9.0750000000E-01 1.2500000000E+00 3.6084380000E+00 9.0750000000E-01 5.0000000000E+00 1.4433740000E+00 9.0750000000E-01 3.7500000000E+00 3.6084380000E+00 9.0750000000E-01 7.5000000000E+00 1.4433740000E+00 9.0750000000E-01 6.2500000000E+00 3.6084380000E+00 9.0750000000E-01 1.0000000000E+01 1.4433740000E+00 9.0750000000E-01 8.7500000000E+00 3.6084380000E+00 9.0750000000E-01 1.2500001000E+01 1.4433740000E+00 9.0750000000E-01 1.1250000000E+01 3.6084380000E+00 9.0750000000E-01 1.5000001000E+01 1.4433740000E+00 9.0750000000E-01 1.3750000000E+01 3.6084380000E+00 9.0750000000E-01 1.7500002000E+01 1.4433740000E+00 9.0750000000E-01 1.6250002000E+01 3.6084380000E+00 9.0750000000E-01 2.0000000000E+01 1.4433740000E+00 9.0750000000E-01 1.8750000000E+01 3.6084380000E+00 9.0750000000E-01 xcart 3.3070211105E+01 2.7275815673E+00 5.1447793968E+00 3.7794522658E+01 2.7275815673E+00 5.1447793968E+00 3.5432364992E+01 6.8189595875E+00 5.1447793968E+00 3.5432368771E+01 1.3637870042E+00 5.1447793968E+00 3.3070207325E+01 5.4551650244E+00 5.1447793968E+00 3.7794522658E+01 5.4551650244E+00 5.1447793968E+00 2.3621576661E+00 1.3637870042E+00 1.7149264656E+00 5.1230674510E-16 5.4551650244E+00 1.7149264656E+00 7.0864729983E+00 1.3637870042E+00 1.7149264656E+00 4.7243153322E+00 5.4551650244E+00 1.7149264656E+00 1.1810788331E+01 1.3637870042E+00 1.7149264656E+00 9.4486306644E+00 5.4551650244E+00 1.7149264656E+00 1.6535103663E+01 1.3637870042E+00 1.7149264656E+00 1.4172945997E+01 5.4551650244E+00 1.7149264656E+00 2.1259418995E+01 1.3637870042E+00 1.7149264656E+00 1.8897261329E+01 5.4551650244E+00 1.7149264656E+00 2.5983736217E+01 1.3637870042E+00 1.7149264656E+00 2.3621578551E+01 5.4551650244E+00 1.7149264656E+00 3.0708049659E+01 1.3637870042E+00 1.7149264656E+00 2.8345890104E+01 5.4551650244E+00 1.7149264656E+00 3.5432368771E+01 1.3637870042E+00 1.7149264656E+00 3.3070207325E+01 5.4551650244E+00 1.7149264656E+00 3.7794522658E+01 5.4551650244E+00 1.7149264656E+00 7.6081268571E-17 2.7275815673E+00 1.7149264656E+00 -2.3621576661E+00 6.8189595875E+00 1.7149264656E+00 4.7243153322E+00 2.7275815673E+00 1.7149264656E+00 2.3621576661E+00 6.8189595875E+00 1.7149264656E+00 9.4486306644E+00 2.7275815673E+00 1.7149264656E+00 7.0864729983E+00 6.8189595875E+00 1.7149264656E+00 1.4172945997E+01 2.7275815673E+00 1.7149264656E+00 1.1810788331E+01 6.8189595875E+00 1.7149264656E+00 1.8897261329E+01 2.7275815673E+00 1.7149264656E+00 1.6535103663E+01 6.8189595875E+00 1.7149264656E+00 2.3621578551E+01 2.7275815673E+00 1.7149264656E+00 2.1259418995E+01 6.8189595875E+00 1.7149264656E+00 2.8345893883E+01 2.7275815673E+00 1.7149264656E+00 2.5983734327E+01 6.8189595875E+00 1.7149264656E+00 3.3070211105E+01 2.7275815673E+00 1.7149264656E+00 3.0708053439E+01 6.8189595875E+00 1.7149264656E+00 3.7794522658E+01 2.7275815673E+00 1.7149264656E+00 3.5432364992E+01 6.8189595875E+00 1.7149264656E+00 xred 5.1318619123E-01 -1.7320569943E+00 7.5001157455E-01 5.7733441669E-01 -2.0207328348E+00 7.5001157455E-01 6.4148271527E-01 -1.4433805938E+00 7.5001157455E-01 5.1318613952E-01 -2.0207332985E+00 7.5001157455E-01 5.7733438678E-01 -1.4433808265E+00 7.5001157455E-01 6.4148266356E-01 -1.7320568979E+00 7.5001157455E-01 6.4148150720E-02 -5.6729924749E-07 2.5000385818E-01 1.2829644930E-01 5.7735167373E-01 2.5000385818E-01 1.2829642750E-01 -2.8867663876E-01 2.5000385818E-01 1.9244472609E-01 2.8867560227E-01 2.5000385818E-01 1.9244470428E-01 -5.7735271022E-01 2.5000385818E-01 2.5659300287E-01 -4.6919114823E-07 2.5000385818E-01 2.5659298107E-01 -8.6602878168E-01 2.5000385818E-01 3.2074127965E-01 -2.8867654065E-01 2.5000385818E-01 3.2074125785E-01 -1.1547048531E+00 2.5000385818E-01 3.8488955643E-01 -5.7735261211E-01 2.5000385818E-01 3.8488956029E-01 -1.4433810401E+00 2.5000385818E-01 4.4903785888E-01 -8.6602879904E-01 2.5000385818E-01 4.4903781141E-01 -1.7320569961E+00 2.5000385818E-01 5.1318608434E-01 -1.1547046396E+00 2.5000385818E-01 5.1318613952E-01 -2.0207332985E+00 2.5000385818E-01 5.7733438678E-01 -1.4433808265E+00 2.5000385818E-01 6.4148266356E-01 -1.7320568979E+00 2.5000385818E-01 6.4148202430E-02 2.8867573686E-01 2.5000385818E-01 1.2829650101E-01 8.6602797789E-01 2.5000385818E-01 1.2829647921E-01 -3.3459589864E-07 2.5000385818E-01 1.9244477780E-01 5.7735190643E-01 2.5000385818E-01 1.9244475600E-01 -2.8867640606E-01 2.5000385818E-01 2.5659305458E-01 2.8867583497E-01 2.5000385818E-01 2.5659303278E-01 -5.7735247751E-01 2.5000385818E-01 3.2074133136E-01 -2.3648779935E-07 2.5000385818E-01 3.2074130956E-01 -8.6602854897E-01 2.5000385818E-01 3.8488960814E-01 -2.8867630795E-01 2.5000385818E-01 3.8488961200E-01 -1.1547047359E+00 2.5000385818E-01 4.4903788493E-01 -5.7735237941E-01 2.5000385818E-01 4.4903788878E-01 -1.4433808074E+00 2.5000385818E-01 5.1318616171E-01 -8.6602845087E-01 2.5000385818E-01 5.1318619123E-01 -1.7320569943E+00 2.5000385818E-01 5.7733448981E-01 -1.1547047533E+00 2.5000385818E-01 5.7733441669E-01 -2.0207328348E+00 2.5000385818E-01 6.4148271527E-01 -1.4433805938E+00 2.5000385818E-01 znucl 5.00000 7.00000 6.00000 ================================================================================ 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-15 Smallest positive number: 0.22250739-307 Largest representable number: 0.17976931+309 INTEGER: Data type name: INTEGER(default) Kind value: 4 Bit size: 32 Largest representable number: 2147483647 LOGICAL: Data type name: LOGICAL Kind value: 4 CHARACTER: Data type name: CHARACTER Kind value: 1 ==== OpenMP parallelism is OFF ==== ==== Using MPI-2 specifications ==== MPI-IO support is ON xmpi_tag_ub ................ 2147483647 xmpi_bsize_ch .............. 1 xmpi_bsize_int ............. 4 xmpi_bsize_sp .............. 4 xmpi_bsize_dp .............. 8 xmpi_bsize_spc ............. 8 xmpi_bsize_dpc ............. 16 xmpio_bsize_frm ............ 4 xmpi_address_kind .......... 8 xmpi_offset_kind ........... 8 MPI_WTICK .................. 1.0000000000000001E-009 ================================================================================ == DATASET 1 ================================================================== - nproc = 1 --- !COMMENT src_file: m_xgScalapack.F90 src_line: 251 message: | xgScalapack in auto mode ... getdim_nloc : deduce lmnmax = 1, lnmax = 1, lmnmaxso= 4, lnmaxso= 2. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Unit cell volume ucvol= 2.3866577E+03 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 360 75 54 ecut(hartree)= 72.600 => boxcut(ratio)= 2.04189 - pspini: atom type 1 psp file is 5b.3.hgh - pspatm: opening atomic psp file 5b.3.hgh - Hartwigsen-Goedecker-Hutter psp for B, from PRB58, 3641 (1998) - 5.00000 3.00000 10605 znucl, zion, pspdat 3 1 1 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well rloc= 0.4339300 cc1 = -5.5786420; cc2 = 0.8042510; cc3 = 0.0000000; cc4 = 0.0000000 rrs = 0.3738430; h11s= 6.2339280; h22s= 0.0000000; h33s= 0.0000000 rrp = 0.3603930; h11p= 0.0000000; h22p= 0.0000000; h33p= 0.0000000 k11p= 0.0008780; k22p= 0.0000000; k33p= 0.0000000 - Local part computed in reciprocal space. pspatm : COMMENT - the projectors are not normalized, so that the KB energies are not consistent with definition in PRB44, 8503 (1991). However, this does not influence the results obtained hereafter. pspatm : epsatm= -0.52475100 --- l ekb(1:nproj) --> 0 1.154608 pspatm: atomic psp has been read and splines computed - pspini: atom type 2 psp file is 7n.5.hgh - pspatm: opening atomic psp file 7n.5.hgh - Hartwigsen-Goedecker-Hutter psp for N, from PRB58, 3641 (1998) - 7.00000 5.00000 10605 znucl, zion, pspdat 3 1 1 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well rloc= 0.2891790 cc1 = -12.2348200; cc2 = 1.7664070; cc3 = 0.0000000; cc4 = 0.0000000 rrs = 0.2566050; h11s= 13.5522430; h22s= 0.0000000; h33s= 0.0000000 rrp = 0.2701340; h11p= 0.0000000; h22p= 0.0000000; h33p= 0.0000000 k11p= 0.0031310; k22p= 0.0000000; k33p= 0.0000000 - Local part computed in reciprocal space. pspatm : COMMENT - the projectors are not normalized, so that the KB energies are not consistent with definition in PRB44, 8503 (1991). However, this does not influence the results obtained hereafter. pspatm : epsatm= -0.01437983 --- l ekb(1:nproj) --> 0 0.811730 pspatm: atomic psp has been read and splines computed - pspini: atom type 3 psp file is 6c.4.hgh - pspatm: opening atomic psp file 6c.4.hgh - Hartwigsen-Goedecker-Hutter psp for C, from PRB58, 3641 (1998) - 6.00000 4.00000 10605 znucl, zion, pspdat 3 1 1 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well rloc= 0.3488300 cc1 = -8.5137710; cc2 = 1.2284320; cc3 = 0.0000000; cc4 = 0.0000000 rrs = 0.3045530; h11s= 9.5228420; h22s= 0.0000000; h33s= 0.0000000 rrp = 0.2326770; h11p= 0.0000000; h22p= 0.0000000; h33p= 0.0000000 k11p= 0.0041040; k22p= 0.0000000; k33p= 0.0000000 - Local part computed in reciprocal space. pspatm : COMMENT - the projectors are not normalized, so that the KB energies are not consistent with definition in PRB44, 8503 (1991). However, this does not influence the results obtained hereafter. pspatm : epsatm= -0.16969744 --- l ekb(1:nproj) --> 0 0.953587 pspatm: atomic psp has been read and splines computed -1.23931568E+03 ecore*ucvol(ha*bohr**3) ==== Info on pseudopotentials ==== Norm-conserving pseudopotentials Number of pseudopotentials .. 3 Number of types of atoms .. 3 Calculation with spin-orbit coupling Max number of channels (spin-orbit included) 3 - Atom type 1 has spin-orbit characteristics (pspso= 0) - Atom type 2 has spin-orbit characteristics (pspso= 0) - Atom type 3 has spin-orbit characteristics (pspso= 0) Nonlocal part applied using Legendre polynomials Max number of non-local projectors over l and type 1 Highest angular momentum +1 ....... 2 Max number of (l,n) components .. 2 Max number of (l,m,n) components .. 2 Info on the Q-grid used for form factors in spline form: Number of q-points for radial functions ffspl .. 14124 Number of q-points for vlspl ................... 14124 vloc is computed in Reciprocal Space model core charge treated in real-space XC functional for type 1 is 1 Pseudo valence available: no XC functional for type 2 is 1 Pseudo valence available: no XC functional for type 3 is 1 Pseudo valence available: no wfconv: 88 bands initialized randomly with npw= 70538, for ikpt= 1 wfconv: 88 bands initialized randomly with npw= 70574, for ikpt= 2 wfconv: 88 bands initialized randomly with npw= 70528, for ikpt= 3 wfconv: 88 bands initialized randomly with npw= 70470, for ikpt= 4 wfconv: 88 bands initialized randomly with npw= 70515, for ikpt= 5 wfconv: 88 bands initialized randomly with npw= 70556, for ikpt= 6 wfconv: 88 bands initialized randomly with npw= 70516, for ikpt= 7 wfconv: 88 bands initialized randomly with npw= 70530, for ikpt= 8 wfconv: 88 bands initialized randomly with npw= 70515, for ikpt= 9 wfconv: 88 bands initialized randomly with npw= 70602, for ikpt= 10 wfconv: 88 bands initialized randomly with npw= 70538, for ikpt= 11 wfconv: 88 bands initialized randomly with npw= 70580, for ikpt= 12 wfconv: 88 bands initialized randomly with npw= 70502, for ikpt= 13 wfconv: 88 bands initialized randomly with npw= 70538, for ikpt= 14 wfconv: 88 bands initialized randomly with npw= 70505, for ikpt= 15 wfconv: 88 bands initialized randomly with npw= 70447, for ikpt= 16 _setup2: Arith. and geom. avg. npw (full set) are 70528.375 70528.365 initro: for itypat= 1, take decay length= 1.0000, initro: indeed, coreel= 2.0000, nval= 3 and densty= 0.0000E+00. initro: for itypat= 2, take decay length= 0.6000, initro: indeed, coreel= 2.0000, nval= 5 and densty= 0.0000E+00. initro: for itypat= 3, take decay length= 0.7000, initro: indeed, coreel= 2.0000, nval= 4 and densty= 0.0000E+00. ================================================================================ === [ionmov= 1] Molecular dynamics with viscosity (vis= 1.00000E+02) ================================================================================ --- Iteration: ( 1/12) Internal Cycle: (1/4) -------------------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.30702111049510E+01 2.72758156732768E+00 5.14477939678116E+00 3.77945226577129E+01 2.72758156732768E+00 5.14477939678116E+00 3.54323649916058E+01 6.81895958749761E+00 5.14477939678116E+00 3.54323687710581E+01 1.36378700421158E+00 5.14477939678116E+00 3.30702073254988E+01 5.45516502438150E+00 5.14477939678116E+00 3.77945226577129E+01 5.45516502438150E+00 5.14477939678116E+00 2.36215766610705E+00 1.36378700421158E+00 1.71492646559372E+00 5.12306745103367E-16 5.45516502438150E+00 1.71492646559372E+00 7.08647299832116E+00 1.36378700421158E+00 1.71492646559372E+00 4.72431533221411E+00 5.45516502438150E+00 1.71492646559372E+00 1.18107883305353E+01 1.36378700421158E+00 1.71492646559372E+00 9.44863066442822E+00 5.45516502438150E+00 1.71492646559372E+00 1.65351036627494E+01 1.36378700421158E+00 1.71492646559372E+00 1.41729459966423E+01 5.45516502438150E+00 1.71492646559372E+00 2.12594189949635E+01 1.36378700421158E+00 1.71492646559372E+00 1.88972613288564E+01 5.45516502438150E+00 1.71492646559372E+00 2.59837362169037E+01 1.36378700421158E+00 1.71492646559372E+00 2.36215785507967E+01 5.45516502438150E+00 1.71492646559372E+00 3.07080496593917E+01 1.36378700421158E+00 1.71492646559372E+00 2.83458901035585E+01 5.45516502438150E+00 1.71492646559372E+00 3.54323687710581E+01 1.36378700421158E+00 1.71492646559372E+00 3.30702073254988E+01 5.45516502438150E+00 1.71492646559372E+00 3.77945226577129E+01 5.45516502438150E+00 1.71492646559372E+00 7.60812685709682E-17 2.72758156732768E+00 1.71492646559372E+00 -2.36215766610705E+00 6.81895958749760E+00 1.71492646559372E+00 4.72431533221411E+00 2.72758156732768E+00 1.71492646559372E+00 2.36215766610705E+00 6.81895958749760E+00 1.71492646559372E+00 9.44863066442822E+00 2.72758156732768E+00 1.71492646559372E+00 7.08647299832116E+00 6.81895958749760E+00 1.71492646559372E+00 1.41729459966423E+01 2.72758156732768E+00 1.71492646559372E+00 1.18107883305353E+01 6.81895958749761E+00 1.71492646559372E+00 1.88972613288564E+01 2.72758156732768E+00 1.71492646559372E+00 1.65351036627494E+01 6.81895958749760E+00 1.71492646559372E+00 2.36215785507967E+01 2.72758156732768E+00 1.71492646559372E+00 2.12594189949635E+01 6.81895958749760E+00 1.71492646559372E+00 2.83458938830108E+01 2.72758156732768E+00 1.71492646559372E+00 2.59837343271776E+01 6.81895958749761E+00 1.71492646559372E+00 3.30702111049510E+01 2.72758156732768E+00 1.71492646559372E+00 3.07080534388440E+01 6.81895958749760E+00 1.71492646559372E+00 3.77945226577129E+01 2.72758156732768E+00 1.71492646559372E+00 3.54323649916058E+01 6.81895958749761E+00 1.71492646559372E+00 Reduced coordinates (xred) 5.13186191225985E-01 -1.73205699429265E+00 7.50011574549706E-01 5.77334416689831E-01 -2.02073283481111E+00 7.50011574549706E-01 6.41482715273431E-01 -1.44338059378438E+00 7.50011574549706E-01 5.13186139515711E-01 -2.02073329845531E+00 7.50011574549706E-01 5.77334386780690E-01 -1.44338082648773E+00 7.50011574549706E-01 6.41482663563157E-01 -1.73205689794704E+00 7.50011574549706E-01 6.41481507198217E-02 -5.67299247485290E-07 2.50003858183235E-01 1.28296449303422E-01 5.77351673727483E-01 2.50003858183235E-01 1.28296427502289E-01 -2.88676638758563E-01 2.50003858183235E-01 1.92444726085889E-01 2.88675602268167E-01 2.50003858183235E-01 1.92444704284755E-01 -5.77352710217879E-01 2.50003858183235E-01 2.56593002868356E-01 -4.69191148228910E-07 2.50003858183235E-01 2.56592981067222E-01 -8.66028781677194E-01 2.50003858183235E-01 3.20741279650822E-01 -2.88676540650464E-01 2.50003858183235E-01 3.20741257849689E-01 -1.15470485313651E+00 2.50003858183235E-01 3.84889556433289E-01 -5.77352612109780E-01 2.50003858183235E-01 3.84889560291467E-01 -1.44338104006625E+00 2.50003858183235E-01 4.49037858875067E-01 -8.66028799039524E-01 2.50003858183235E-01 4.49037811414623E-01 -1.73205699605514E+00 2.50003858183235E-01 5.13186084338912E-01 -1.15470463955798E+00 2.50003858183235E-01 5.13186139515711E-01 -2.02073329845531E+00 2.50003858183235E-01 5.77334386780690E-01 -1.44338082648773E+00 2.50003858183235E-01 6.41482663563157E-01 -1.73205689794704E+00 2.50003858183235E-01 6.41482024300960E-02 2.88675736863417E-01 2.50003858183235E-01 1.28296501013696E-01 8.66027977890148E-01 2.50003858183235E-01 1.28296479212563E-01 -3.34595898635520E-07 2.50003858183235E-01 1.92444777796163E-01 5.77351906430832E-01 2.50003858183235E-01 1.92444755995030E-01 -2.88676406055214E-01 2.50003858183235E-01 2.56593054578630E-01 2.88675834971516E-01 2.50003858183235E-01 2.56593032777497E-01 -5.77352477514530E-01 2.50003858183235E-01 3.20741331361097E-01 -2.36487799352005E-07 2.50003858183235E-01 3.20741309559963E-01 -8.66028548973846E-01 2.50003858183235E-01 3.84889608143563E-01 -2.88676307947115E-01 2.50003858183235E-01 3.84889612001741E-01 -1.15470473590359E+00 2.50003858183235E-01 4.49037884926030E-01 -5.77352379406431E-01 2.50003858183235E-01 4.49037888784208E-01 -1.44338080736291E+00 2.50003858183235E-01 5.13186161708497E-01 -8.66028450865746E-01 2.50003858183235E-01 5.13186191225985E-01 -1.73205699429265E+00 2.50003858183235E-01 5.77334489809585E-01 -1.15470475326592E+00 2.50003858183235E-01 5.77334416689831E-01 -2.02073283481111E+00 2.50003858183235E-01 6.41482715273431E-01 -1.44338059378438E+00 2.50003858183235E-01 Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 0.00000E+00 0.00000E+00 (free atoms) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 Kinetic energy of ions (ekin) [Ha]= 0.00000000000000E+00 ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- For input ecut= 1.800978E+01 best grid ngfft= 180 40 30 max ecut= 2.210896E+01 ==== FFT mesh ==== FFT mesh divisions ........................ 180 40 30 Augmented FFT divisions ................... 181 41 30 FFT algorithm ............................. 100 FFT cache size ............................ 16 getmpw: optimal value of mpw= 379 getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 360 75 54 ecut(hartree)= 60.000 => boxcut(ratio)= 2.24607 getcut : COMMENT - Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2 is sufficient for exact treatment of convolution. Such a large boxcut is a waste : you could raise ecut e.g. ecut= 75.672765 Hartrees makes boxcut=2 ITER STEP NUMBER 1 vtorho : nnsclo_now=2, note that nnsclo,dbl_nnsclo,istep=0 0 1 Total charge density [el/Bohr^3] Maximum= 2.0216E+00 at reduced coord. 0.5806 0.9200 0.2593 Minimum= 1.6714E-04 at reduced coord. 0.8667 0.8933 0.9444 Integrated= 1.6400E+02 rhotov : is_hybrid_ncpp= F rhotov : n3xccc= 0 ETOT 1 -184.59489235206 -1.846E+02 1.130E-01 5.995E+05 3.754E+00 3.754E+00 scprqt: = -3.0029363E-01 hartree dielmt : 15 largest eigenvalues of the hermitian RPA dielectric matrix 1-5 : 3.29897E+01 1.05390E+01 7.28115E+00 5.81627E+00 4.14237E+00 6-10 : 3.75749E+00 3.51115E+00 3.38567E+00 3.35319E+00 3.20459E+00 11-15: 2.98581E+00 2.96979E+00 2.86073E+00 2.71083E+00 2.69757E+00 dielmt : 5 smallest eigenvalues of the hermitian RPA dielectric matrix 1-5 : 1.00000E+00 1.00190E+00 1.00191E+00 1.00197E+00 1.00200E+00 scfeig : fixed PC_residual square = 1.0000E-04 Note that fixed resid should always be much larger than initial PC resid square, still sufficiently small to reduce anharmonic effects scfeig : initial PC_residual square = 6.4897E+04 --- !ERROR src_file: m_newvtr.F90 src_line: 499 mpi_rank: 0 message: | scfeig : ERROR - This value is not good enough to allow the computation of the eigenvectors of the SCF cycle. It should be better than 1.0d-8 . Action : improve the accuracy of your starting wavefunctions. ... abi_abort: decision taken to exit ... -------------------------------------------------------------------------- MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD with errorcode 14. NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. You may or may not see output from other processes, depending on exactly when Open MPI kills them. --------------------------------------------------------------------------