Mock Version: 1.4.13 ENTER ['do'](['bash', '--login', '-c', '/usr/bin/rpmbuild -bs --target i686 --nodeps /builddir/build/SPECS/openmx.spec'], chrootPath='/var/lib/mock/829489-fedora-rawhide-i386-1543221967.756509/root'env={'TERM': 'vt100', 'SHELL': '/bin/bash', 'HOME': '/builddir', 'HOSTNAME': 'mock', 'PATH': '/usr/bin:/bin:/usr/sbin:/sbin', 'PROMPT_COMMAND': 'printf "\\033]0;\\007"', 'PS1': ' \\s-\\v\\$ ', 'LANG': 'en_US.UTF-8'}shell=Falselogger=timeout=0uid=1001gid=135user='mockbuild'nspawn_args=['--capability=cap_ipc_lock', '--bind=/tmp/mock-resolv.m9ttbq1l:/etc/resolv.conf']unshare_net=TrueprintOutput=True) Executing command: ['/usr/bin/systemd-nspawn', '-q', '-M', '16cbcfb2539842f1a582b333450dee14', '-D', '/var/lib/mock/829489-fedora-rawhide-i386-1543221967.756509/root', '-a', '--capability=cap_ipc_lock', '--bind=/tmp/mock-resolv.m9ttbq1l:/etc/resolv.conf', '--setenv=TERM=vt100', '--setenv=SHELL=/bin/bash', '--setenv=HOME=/builddir', '--setenv=HOSTNAME=mock', '--setenv=PATH=/usr/bin:/bin:/usr/sbin:/sbin', '--setenv=PROMPT_COMMAND=printf "\\033]0;\\007"', '--setenv=PS1= \\s-\\v\\$ ', '--setenv=LANG=en_US.UTF-8', '-u', 'mockbuild', 'bash', '--login', '-c', '/usr/bin/rpmbuild -bs --target i686 --nodeps /builddir/build/SPECS/openmx.spec'] with env {'TERM': 'vt100', 'SHELL': '/bin/bash', 'HOME': '/builddir', 'HOSTNAME': 'mock', 'PATH': '/usr/bin:/bin:/usr/sbin:/sbin', 'PROMPT_COMMAND': 'printf "\\033]0;\\007"', 'PS1': ' \\s-\\v\\$ ', 'LANG': 'en_US.UTF-8'} and shell False Building target platforms: i686 Building for target i686 Wrote: /builddir/build/SRPMS/openmx-3.8.5-3.fc30.src.rpm Child return code was: 0 ENTER ['do'](['bash', '--login', '-c', '/usr/bin/rpmbuild -bb --target i686 --nodeps /builddir/build/SPECS/openmx.spec'], chrootPath='/var/lib/mock/829489-fedora-rawhide-i386-1543221967.756509/root'env={'TERM': 'vt100', 'SHELL': '/bin/bash', 'HOME': '/builddir', 'HOSTNAME': 'mock', 'PATH': '/usr/bin:/bin:/usr/sbin:/sbin', 'PROMPT_COMMAND': 'printf "\\033]0;\\007"', 'PS1': ' \\s-\\v\\$ ', 'LANG': 'en_US.UTF-8'}shell=Falselogger=timeout=0uid=1001gid=135user='mockbuild'nspawn_args=['--capability=cap_ipc_lock', '--bind=/tmp/mock-resolv.m9ttbq1l:/etc/resolv.conf']unshare_net=TrueprintOutput=True) Executing command: ['/usr/bin/systemd-nspawn', '-q', '-M', 'e9dd0a0ce99e413891b2da69b22f3b92', '-D', '/var/lib/mock/829489-fedora-rawhide-i386-1543221967.756509/root', '-a', '--capability=cap_ipc_lock', '--bind=/tmp/mock-resolv.m9ttbq1l:/etc/resolv.conf', '--setenv=TERM=vt100', '--setenv=SHELL=/bin/bash', '--setenv=HOME=/builddir', '--setenv=HOSTNAME=mock', '--setenv=PATH=/usr/bin:/bin:/usr/sbin:/sbin', '--setenv=PROMPT_COMMAND=printf "\\033]0;\\007"', '--setenv=PS1= \\s-\\v\\$ ', '--setenv=LANG=en_US.UTF-8', '-u', 'mockbuild', 'bash', '--login', '-c', '/usr/bin/rpmbuild -bb --target i686 --nodeps /builddir/build/SPECS/openmx.spec'] with env {'TERM': 'vt100', 'SHELL': '/bin/bash', 'HOME': '/builddir', 'HOSTNAME': 'mock', 'PATH': '/usr/bin:/bin:/usr/sbin:/sbin', 'PROMPT_COMMAND': 'printf "\\033]0;\\007"', 'PS1': ' \\s-\\v\\$ ', 'LANG': 'en_US.UTF-8'} and shell False Building target platforms: i686 Building for target i686 Executing(%prep): /bin/sh -e /var/tmp/rpm-tmp.aN5R1Z + umask 022 + cd /builddir/build/BUILD + cd /builddir/build/BUILD + rm -rf openmx3.8 + /usr/bin/gzip -dc /builddir/build/SOURCES/openmx3.8.tar.gz + /usr/bin/tar -xof - + STATUS=0 + '[' 0 -ne 0 ']' + cd openmx3.8 + /usr/bin/chmod -Rf a+rX,u+w,g-w,o-w . + cp -p /builddir/build/SOURCES/COPYING /builddir/build/SOURCES/LICENSE . + cd source + tar -zxf /builddir/build/SOURCES/patch3.8.5.tar.gz + cd .. + find source/liberi-091216/ '(' -name '*.oo' -o -name '*.o' -o -name test_pp ')' -delete + for mpi in mpich openmpi + cp -pr source mpich + for mpi in mpich openmpi + cp -pr source openmpi + exit 0 Executing(%build): /bin/sh -e /var/tmp/rpm-tmp.gxbNsx + umask 022 + cd /builddir/build/BUILD + cd openmx3.8 + for mpi in mpich openmpi + module load mpi/mpich-i386 BUILDSTDERR: ++ /usr/share/lmod/lmod/libexec/lmod bash load mpi/mpich-i386 + eval '__LMOD_REF_COUNT_LD_LIBRARY_PATH=/usr/lib/mpich/lib:1;' export '__LMOD_REF_COUNT_LD_LIBRARY_PATH;' 'LD_LIBRARY_PATH=/usr/lib/mpich/lib;' export 'LD_LIBRARY_PATH;' '__LMOD_REF_COUNT_LOADEDMODULES=mpi/mpich-i386:1;' export '__LMOD_REF_COUNT_LOADEDMODULES;' 'LOADEDMODULES=mpi/mpich-i386;' export 'LOADEDMODULES;' '__LMOD_REF_COUNT_MANPATH=/usr/share/man/mpich-i386:1\;/usr/share/lmod/lmod/share/man:1;' export '__LMOD_REF_COUNT_MANPATH;' 'MANPATH=:/usr/share/man/mpich-i386:/usr/share/lmod/lmod/share/man;' export 'MANPATH;' '__LMOD_REF_COUNT_MODULEPATH=/etc/modulefiles:1\;/usr/share/modulefiles:1\;/usr/share/modulefiles/Linux:1\;/usr/share/modulefiles/Core:1\;/usr/share/lmod/lmod/modulefiles/Core:1;' export '__LMOD_REF_COUNT_MODULEPATH;' 'MODULEPATH=/etc/modulefiles:/usr/share/modulefiles:/usr/share/modulefiles/Linux:/usr/share/modulefiles/Core:/usr/share/lmod/lmod/modulefiles/Core;' export 'MODULEPATH;' 'MPI_BIN=/usr/lib/mpich/bin;' export 'MPI_BIN;' 'MPI_COMPILER=mpich-i386;' export 'MPI_COMPILER;' 'MPI_FORTRAN_MOD_DIR=/usr/lib/gfortran/modules/mpich;' export 'MPI_FORTRAN_MOD_DIR;' 'MPI_HOME=/usr/lib/mpich;' export 'MPI_HOME;' 'MPI_INCLUDE=/usr/include/mpich-i386;' export 'MPI_INCLUDE;' 'MPI_LIB=/usr/lib/mpich/lib;' export 'MPI_LIB;' 'MPI_MAN=/usr/share/man/mpich-i386;' export 'MPI_MAN;' 'MPI_PYTHON2_SITEARCH=/usr/lib/python2.7/site-packages/mpich;' export 'MPI_PYTHON2_SITEARCH;' 'MPI_PYTHON3_SITEARCH=/usr/lib/python3.7/site-packages/mpich;' export 'MPI_PYTHON3_SITEARCH;' 'MPI_PYTHON_SITEARCH=/usr/lib/python2.7/site-packages/mpich;' export 'MPI_PYTHON_SITEARCH;' 'MPI_SUFFIX=_mpich;' export 'MPI_SUFFIX;' 'MPI_SYSCONFIG=/etc/mpich-i386;' export 'MPI_SYSCONFIG;' '__LMOD_REF_COUNT_PATH=/usr/lib/mpich/bin:1\;/builddir/.local/bin:1\;/builddir/bin:1\;/usr/bin:1\;/bin:1\;/usr/sbin:1\;/sbin:1\;/usr/local/sbin:1;' export '__LMOD_REF_COUNT_PATH;' 'PATH=/usr/lib/mpich/bin:/builddir/.local/bin:/builddir/bin:/usr/bin:/bin:/usr/sbin:/sbin:/usr/local/sbin;' export 'PATH;' '__LMOD_REF_COUNT_PKG_CONFIG_PATH=/usr/lib/mpich/lib/pkgconfig:1\;/usr/lib/pkgconfig:1\;/usr/share/pkgconfig:1;' export '__LMOD_REF_COUNT_PKG_CONFIG_PATH;' 'PKG_CONFIG_PATH=/usr/lib/mpich/lib/pkgconfig::/usr/lib/pkgconfig:/usr/share/pkgconfig;' export 'PKG_CONFIG_PATH;' '__LMOD_REF_COUNT__LMFILES_=/etc/modulefiles/mpi/mpich-i386:1;' export '__LMOD_REF_COUNT__LMFILES_;' '_LMFILES_=/etc/modulefiles/mpi/mpich-i386;' export '_LMFILES_;' '_ModuleTable001_=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;' export '_ModuleTable001_;' '_ModuleTable002_=IiwiL3Vzci9zaGFyZS9sbW9kL2xtb2QvbW9kdWxlZmlsZXMvQ29yZSIsfSxbInN5c3RlbUJhc2VNUEFUSCJdPSIvZXRjL21vZHVsZWZpbGVzOi91c3Ivc2hhcmUvbW9kdWxlZmlsZXM6L3Vzci9zaGFyZS9tb2R1bGVmaWxlcy9MaW51eDovdXNyL3NoYXJlL21vZHVsZWZpbGVzL0NvcmU6L3Vzci9zaGFyZS9sbW9kL2xtb2QvbW9kdWxlZmlsZXMvQ29yZSIsfQ==;' export '_ModuleTable002_;' '_ModuleTable_Sz_=2;' export '_ModuleTable_Sz_;' BUILDSTDERR: ++ __LMOD_REF_COUNT_LD_LIBRARY_PATH=/usr/lib/mpich/lib:1 BUILDSTDERR: ++ export __LMOD_REF_COUNT_LD_LIBRARY_PATH BUILDSTDERR: ++ LD_LIBRARY_PATH=/usr/lib/mpich/lib BUILDSTDERR: ++ export LD_LIBRARY_PATH BUILDSTDERR: ++ __LMOD_REF_COUNT_LOADEDMODULES=mpi/mpich-i386:1 BUILDSTDERR: ++ export __LMOD_REF_COUNT_LOADEDMODULES BUILDSTDERR: ++ LOADEDMODULES=mpi/mpich-i386 BUILDSTDERR: ++ export LOADEDMODULES BUILDSTDERR: ++ __LMOD_REF_COUNT_MANPATH='/usr/share/man/mpich-i386:1;/usr/share/lmod/lmod/share/man:1' BUILDSTDERR: ++ export __LMOD_REF_COUNT_MANPATH BUILDSTDERR: ++ MANPATH=:/usr/share/man/mpich-i386:/usr/share/lmod/lmod/share/man BUILDSTDERR: ++ export MANPATH BUILDSTDERR: ++ __LMOD_REF_COUNT_MODULEPATH='/etc/modulefiles:1;/usr/share/modulefiles:1;/usr/share/modulefiles/Linux:1;/usr/share/modulefiles/Core:1;/usr/share/lmod/lmod/modulefiles/Core:1' BUILDSTDERR: ++ export __LMOD_REF_COUNT_MODULEPATH BUILDSTDERR: ++ MODULEPATH=/etc/modulefiles:/usr/share/modulefiles:/usr/share/modulefiles/Linux:/usr/share/modulefiles/Core:/usr/share/lmod/lmod/modulefiles/Core BUILDSTDERR: ++ export MODULEPATH BUILDSTDERR: ++ MPI_BIN=/usr/lib/mpich/bin BUILDSTDERR: ++ export MPI_BIN BUILDSTDERR: ++ MPI_COMPILER=mpich-i386 BUILDSTDERR: ++ export MPI_COMPILER BUILDSTDERR: ++ MPI_FORTRAN_MOD_DIR=/usr/lib/gfortran/modules/mpich BUILDSTDERR: ++ export MPI_FORTRAN_MOD_DIR BUILDSTDERR: ++ MPI_HOME=/usr/lib/mpich BUILDSTDERR: ++ export MPI_HOME BUILDSTDERR: ++ MPI_INCLUDE=/usr/include/mpich-i386 BUILDSTDERR: ++ export MPI_INCLUDE BUILDSTDERR: ++ MPI_LIB=/usr/lib/mpich/lib BUILDSTDERR: ++ export MPI_LIB BUILDSTDERR: ++ MPI_MAN=/usr/share/man/mpich-i386 BUILDSTDERR: ++ export MPI_MAN BUILDSTDERR: ++ MPI_PYTHON2_SITEARCH=/usr/lib/python2.7/site-packages/mpich BUILDSTDERR: ++ export MPI_PYTHON2_SITEARCH BUILDSTDERR: ++ MPI_PYTHON3_SITEARCH=/usr/lib/python3.7/site-packages/mpich BUILDSTDERR: ++ export MPI_PYTHON3_SITEARCH BUILDSTDERR: ++ MPI_PYTHON_SITEARCH=/usr/lib/python2.7/site-packages/mpich BUILDSTDERR: ++ export MPI_PYTHON_SITEARCH BUILDSTDERR: ++ MPI_SUFFIX=_mpich BUILDSTDERR: ++ export MPI_SUFFIX BUILDSTDERR: ++ MPI_SYSCONFIG=/etc/mpich-i386 BUILDSTDERR: ++ export MPI_SYSCONFIG BUILDSTDERR: ++ __LMOD_REF_COUNT_PATH='/usr/lib/mpich/bin:1;/builddir/.local/bin:1;/builddir/bin:1;/usr/bin:1;/bin:1;/usr/sbin:1;/sbin:1;/usr/local/sbin:1' BUILDSTDERR: ++ export __LMOD_REF_COUNT_PATH BUILDSTDERR: ++ PATH=/usr/lib/mpich/bin:/builddir/.local/bin:/builddir/bin:/usr/bin:/bin:/usr/sbin:/sbin:/usr/local/sbin BUILDSTDERR: ++ export PATH BUILDSTDERR: ++ __LMOD_REF_COUNT_PKG_CONFIG_PATH='/usr/lib/mpich/lib/pkgconfig:1;/usr/lib/pkgconfig:1;/usr/share/pkgconfig:1' BUILDSTDERR: ++ export __LMOD_REF_COUNT_PKG_CONFIG_PATH BUILDSTDERR: ++ PKG_CONFIG_PATH=/usr/lib/mpich/lib/pkgconfig::/usr/lib/pkgconfig:/usr/share/pkgconfig BUILDSTDERR: ++ export PKG_CONFIG_PATH BUILDSTDERR: ++ __LMOD_REF_COUNT__LMFILES_=/etc/modulefiles/mpi/mpich-i386:1 BUILDSTDERR: ++ export __LMOD_REF_COUNT__LMFILES_ BUILDSTDERR: ++ _LMFILES_=/etc/modulefiles/mpi/mpich-i386 BUILDSTDERR: ++ export _LMFILES_ BUILDSTDERR: ++ _ModuleTable001_=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 BUILDSTDERR: ++ export _ModuleTable001_ BUILDSTDERR: ++ _ModuleTable002_=IiwiL3Vzci9zaGFyZS9sbW9kL2xtb2QvbW9kdWxlZmlsZXMvQ29yZSIsfSxbInN5c3RlbUJhc2VNUEFUSCJdPSIvZXRjL21vZHVsZWZpbGVzOi91c3Ivc2hhcmUvbW9kdWxlZmlsZXM6L3Vzci9zaGFyZS9tb2R1bGVmaWxlcy9MaW51eDovdXNyL3NoYXJlL21vZHVsZWZpbGVzL0NvcmU6L3Vzci9zaGFyZS9sbW9kL2xtb2QvbW9kdWxlZmlsZXMvQ29yZSIsfQ== BUILDSTDERR: ++ export _ModuleTable002_ BUILDSTDERR: ++ _ModuleTable_Sz_=2 BUILDSTDERR: ++ export _ModuleTable_Sz_ BUILDSTDERR: ++ : -s sh ~/build/BUILD/openmx3.8/mpich ~/build/BUILD/openmx3.8 + eval + pushd mpich + CFLAGS='-O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -Dnosse -fopenmp -I./liberi-091216/source' + FCFLAGS='-O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -Dnosse -fopenmp -I/usr/lib/gfortran/modules/mpich -I/usr/lib/gfortran/modules/mpich' + LIBS='-lfftw3 -lopenblas -lgfortran' + case $MPI_SUFFIX in + LIBMPI=-lmpich + '[' -r /usr/lib/mpich/lib/libmpifort.so ']' + LIBMPI='-lmpich -lmpifort' + make 'CC=mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -Dnosse -fopenmp -I./liberi-091216/source' 'FC=mpif90 -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -Dnosse -fopenmp -I/usr/lib/gfortran/modules/mpich -I/usr/lib/gfortran/modules/mpich -I/usr/lib/gfortran/modules/mpich' 'LIB=-lfftw3 -lopenblas -lgfortran -L/usr/lib/mpich/lib -lmpich -lmpifort' openmx DosMain jx analysis_example esp OpticalConductivityMain polB test_mpi -j2 mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -Dnosse -fopenmp -I./liberi-091216/source -c openmx.c mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -Dnosse -fopenmp -I./liberi-091216/source -c openmx_common.c BUILDSTDERR: openmx_common.c: In function 'fnjoint': BUILDSTDERR: openmx_common.c:358:7: warning: value computed is not used [-Wunused-value] BUILDSTDERR: *f1++; BUILDSTDERR: ^~~~~ BUILDSTDERR: openmx_common.c:359:7: warning: value computed is not used [-Wunused-value] BUILDSTDERR: *f4++; BUILDSTDERR: ^~~~~ BUILDSTDERR: openmx_common.c:364:7: warning: value computed is not used [-Wunused-value] BUILDSTDERR: *f2++; BUILDSTDERR: ^~~~~ BUILDSTDERR: openmx_common.c:365:7: warning: value computed is not used [-Wunused-value] BUILDSTDERR: *f4++; BUILDSTDERR: ^~~~~ BUILDSTDERR: openmx_common.c:370:7: warning: value computed is not used [-Wunused-value] BUILDSTDERR: *f3++; BUILDSTDERR: ^~~~~ BUILDSTDERR: openmx_common.c:371:7: warning: value computed is not used [-Wunused-value] BUILDSTDERR: *f4++; BUILDSTDERR: ^~~~~ BUILDSTDERR: openmx_common.c: In function 'fnjoint2': BUILDSTDERR: openmx_common.c:388:7: warning: value computed is not used [-Wunused-value] BUILDSTDERR: *f1++; BUILDSTDERR: ^~~~~ BUILDSTDERR: openmx_common.c:389:7: warning: value computed is not used [-Wunused-value] BUILDSTDERR: *f4++; BUILDSTDERR: ^~~~~ BUILDSTDERR: openmx_common.c:394:7: warning: value computed is not used [-Wunused-value] BUILDSTDERR: *f2++; BUILDSTDERR: ^~~~~ BUILDSTDERR: openmx_common.c:395:7: warning: value computed is not used [-Wunused-value] BUILDSTDERR: *f4++; BUILDSTDERR: ^~~~~ BUILDSTDERR: openmx_common.c:400:7: warning: value computed is not used [-Wunused-value] BUILDSTDERR: *f3++; BUILDSTDERR: ^~~~~ BUILDSTDERR: openmx_common.c:401:7: warning: value computed is not used [-Wunused-value] BUILDSTDERR: *f4++; BUILDSTDERR: ^~~~~ BUILDSTDERR: openmx_common.c: In function 'chcp': BUILDSTDERR: openmx_common.c:418:5: warning: value computed is not used [-Wunused-value] BUILDSTDERR: *f1++; BUILDSTDERR: ^~~~~ BUILDSTDERR: openmx_common.c:419:5: warning: value computed is not used [-Wunused-value] BUILDSTDERR: *f2++; BUILDSTDERR: ^~~~~ BUILDSTDERR: In file included from openmx_common.c:19: BUILDSTDERR: openmx_common.c: At top level: BUILDSTDERR: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined BUILDSTDERR: inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); BUILDSTDERR: ^~~~~~~~~~~~~~~~ BUILDSTDERR: openmx.c: In function 'main': BUILDSTDERR: openmx.c:637:5: warning: this 'if' clause does not guard... [-Wmisleading-indentation] BUILDSTDERR: if (myid==Host_ID) printf("Calling Generate_Wannier...\n");fflush(0); BUILDSTDERR: ^~ BUILDSTDERR: openmx.c:637:64: note: ...this statement, but the latter is misleadingly indented as if it were guarded by the 'if' BUILDSTDERR: if (myid==Host_ID) printf("Calling Generate_Wannier...\n");fflush(0); BUILDSTDERR: ^~~~~~ BUILDSTDERR: In file included from openmx.c:67: BUILDSTDERR: openmx.c: At top level: BUILDSTDERR: In file included from openmx_common.c:19: BUILDSTDERR: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] BUILDSTDERR: static int NBLK=128; BUILDSTDERR: ^~~~ BUILDSTDERR: In file included from openmx_common.c:19: BUILDSTDERR: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] BUILDSTDERR: static int fundamentalNum[4]={2,3,5,7}; BUILDSTDERR: ^~~~~~~~~~~~~~ BUILDSTDERR: openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] BUILDSTDERR: static int NfundamentalNum=4; BUILDSTDERR: ^~~~~~~~~~~~~~~ BUILDSTDERR: openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] BUILDSTDERR: static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ BUILDSTDERR: ^~~~~~~~~~~~~~ BUILDSTDERR: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined BUILDSTDERR: inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); BUILDSTDERR: ^~~~~~~~~~~~~~~~ BUILDSTDERR: In file included from openmx.c:67: BUILDSTDERR: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] BUILDSTDERR: static int NBLK=128; BUILDSTDERR: ^~~~ BUILDSTDERR: In file included from openmx.c:67: BUILDSTDERR: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] BUILDSTDERR: static int fundamentalNum[4]={2,3,5,7}; BUILDSTDERR: ^~~~~~~~~~~~~~ BUILDSTDERR: openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] BUILDSTDERR: static int NfundamentalNum=4; BUILDSTDERR: ^~~~~~~~~~~~~~~ BUILDSTDERR: openmx.c: In function 'main': BUILDSTDERR: openmx.c:450:25: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] BUILDSTDERR: sprintf(fileMemory,"%s%s.memory%i",filepath,filename,myid); BUILDSTDERR: ^~ ~~~~~~~~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from openmx.c:57: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 9 and 1017 bytes into a destination of size 500 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -Dnosse -fopenmp -I./liberi-091216/source -c Input_std.c BUILDSTDERR: Input_std.c: In function 'Input_std': BUILDSTDERR: Input_std.c:206:7: warning: suggest parentheses around assignment used as truth value [-Wparentheses] BUILDSTDERR: if (fp=input_find("FermiEps || (cal_partial_charge && (FermiEps0)&&(nrtable[tmpi][tmpj][tmpk] calculate Voronoi charges\n");fflush(stdout); BUILDSTDERR: ^~ BUILDSTDERR: Voronoi_Charge.c:52:80: note: ...this statement, but the latter is misleadingly indented as if it were guarded by the 'if' BUILDSTDERR: if (myid==Host_ID) printf("\n calculate Voronoi charges\n");fflush(stdout); BUILDSTDERR: ^~~~~~ BUILDSTDERR: Voronoi_Charge.c:46:20: warning: variable 'Nprocs' set but not used [-Wunused-but-set-variable] BUILDSTDERR: int OMPID,Nthrds,Nprocs; BUILDSTDERR: ^~~~~~ BUILDSTDERR: Voronoi_Charge.c:43:15: warning: unused variable 'request' [-Wunused-variable] BUILDSTDERR: MPI_Request request; BUILDSTDERR: ^~~~~~~ BUILDSTDERR: Voronoi_Charge.c:42:14: warning: unused variable 'stat' [-Wunused-variable] BUILDSTDERR: MPI_Status stat; BUILDSTDERR: ^~~~ BUILDSTDERR: Voronoi_Charge.c:40:8: warning: unused variable 'buf' [-Wunused-variable] BUILDSTDERR: char buf[fp_bsize]; /* setvbuf */ BUILDSTDERR: ^~~ BUILDSTDERR: Voronoi_Charge.c:37:21: warning: unused variable 'tag' [-Wunused-variable] BUILDSTDERR: int numprocs,myid,tag=999,ID; BUILDSTDERR: ^~~ BUILDSTDERR: Voronoi_Charge.c:26:25: warning: unused variable 'fw' [-Wunused-variable] BUILDSTDERR: double x,y,z,dx,dy,dz,fw; BUILDSTDERR: ^~ BUILDSTDERR: Voronoi_Charge.c:26:22: warning: unused variable 'dz' [-Wunused-variable] BUILDSTDERR: double x,y,z,dx,dy,dz,fw; BUILDSTDERR: ^~ BUILDSTDERR: Voronoi_Charge.c:26:19: warning: unused variable 'dy' [-Wunused-variable] BUILDSTDERR: double x,y,z,dx,dy,dz,fw; BUILDSTDERR: ^~ BUILDSTDERR: Voronoi_Charge.c:26:16: warning: unused variable 'dx' [-Wunused-variable] BUILDSTDERR: double x,y,z,dx,dy,dz,fw; BUILDSTDERR: ^~ BUILDSTDERR: Voronoi_Charge.c:25:24: warning: unused variable 'Nh' [-Wunused-variable] BUILDSTDERR: int Cwan,GNc,GRc,Nog,Nh,MN,spin; BUILDSTDERR: ^~ BUILDSTDERR: Voronoi_Charge.c:25:7: warning: variable 'Cwan' set but not used [-Wunused-but-set-variable] BUILDSTDERR: int Cwan,GNc,GRc,Nog,Nh,MN,spin; BUILDSTDERR: ^~~~ BUILDSTDERR: Voronoi_Charge.c:24:30: warning: unused variable 'Gh_AN' [-Wunused-variable] BUILDSTDERR: int Mc_AN,Gc_AN,Mh_AN,h_AN,Gh_AN; BUILDSTDERR: ^~~~~ BUILDSTDERR: Voronoi_Charge.c:24:25: warning: unused variable 'h_AN' [-Wunused-variable] BUILDSTDERR: int Mc_AN,Gc_AN,Mh_AN,h_AN,Gh_AN; BUILDSTDERR: ^~~~ BUILDSTDERR: Voronoi_Charge.c:24:19: warning: unused variable 'Mh_AN' [-Wunused-variable] BUILDSTDERR: int Mc_AN,Gc_AN,Mh_AN,h_AN,Gh_AN; BUILDSTDERR: ^~~~~ BUILDSTDERR: Voronoi_Charge.c:23:10: warning: variable 'time0' set but not used [-Wunused-but-set-variable] BUILDSTDERR: double time0; BUILDSTDERR: ^~~~~ BUILDSTDERR: In file included from Voronoi_Charge.c:16: BUILDSTDERR: Voronoi_Charge.c: At top level: BUILDSTDERR: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined BUILDSTDERR: inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); BUILDSTDERR: ^~~~~~~~~~~~~~~~ BUILDSTDERR: In file included from Voronoi_Charge.c:16: BUILDSTDERR: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] BUILDSTDERR: static int NBLK=128; BUILDSTDERR: ^~~~ BUILDSTDERR: In file included from Voronoi_Charge.c:16: BUILDSTDERR: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] BUILDSTDERR: static int fundamentalNum[4]={2,3,5,7}; BUILDSTDERR: ^~~~~~~~~~~~~~ BUILDSTDERR: openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] BUILDSTDERR: static int NfundamentalNum=4; BUILDSTDERR: ^~~~~~~~~~~~~~~ BUILDSTDERR: openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] BUILDSTDERR: static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ BUILDSTDERR: ^~~~~~~~~~~~~~ BUILDSTDERR: Voronoi_Charge.c: In function 'Voronoi_Charge': BUILDSTDERR: Voronoi_Charge.c:221:24: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] BUILDSTDERR: sprintf(file_VC,"%s%s.VC",filepath,filename); BUILDSTDERR: ^~ ~~~~~~~~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from Voronoi_Charge.c:12: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 4 and 1002 bytes into a destination of size 500 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -Dnosse -fopenmp -I./liberi-091216/source -c Voronoi_Orbital_Moment.c BUILDSTDERR: Voronoi_Orbital_Moment.c: In function 'Voronoi_Orbital_Moment': BUILDSTDERR: Voronoi_Orbital_Moment.c:59:3: warning: this 'if' clause does not guard... [-Wmisleading-indentation] BUILDSTDERR: if (myid==Host_ID) printf("\n calculate Voronoi orbital moment\n");fflush(stdout); BUILDSTDERR: ^~ BUILDSTDERR: Voronoi_Orbital_Moment.c:59:95: note: ...this statement, but the latter is misleadingly indented as if it were guarded by the 'if' BUILDSTDERR: if (myid==Host_ID) printf("\n calculate Voronoi orbital moment\n");fflush(stdout); BUILDSTDERR: ^~~~~~ BUILDSTDERR: Voronoi_Orbital_Moment.c:38:8: warning: unused variable 'buf' [-Wunused-variable] BUILDSTDERR: char buf[fp_bsize]; /* setvbuf */ BUILDSTDERR: ^~~ BUILDSTDERR: Voronoi_Orbital_Moment.c:37:8: warning: unused variable 'file_VOM' [-Wunused-variable] BUILDSTDERR: char file_VOM[YOUSO10]; BUILDSTDERR: ^~~~~~~~ BUILDSTDERR: Voronoi_Orbital_Moment.c:36:9: warning: unused variable 'fp_VOM' [-Wunused-variable] BUILDSTDERR: FILE *fp_VOM; BUILDSTDERR: ^~~~~~ BUILDSTDERR: Voronoi_Orbital_Moment.c:34:19: warning: variable 'MR_AN' set but not used [-Wunused-but-set-variable] BUILDSTDERR: int hR_AN,hL_AN,MR_AN,ML_AN,kl,m,GL_AN,GR_AN; BUILDSTDERR: ^~~~~ BUILDSTDERR: Voronoi_Orbital_Moment.c: In function 'Orbitals_on_Grid': BUILDSTDERR: Voronoi_Orbital_Moment.c:686:32: warning: variable 'Rmin' set but not used [-Wunused-but-set-variable] BUILDSTDERR: double siQ,coQ,siP,coP,Q,P,R,Rmin; BUILDSTDERR: ^~~~ BUILDSTDERR: Voronoi_Orbital_Moment.c:683:20: warning: unused variable 'i1' [-Wunused-variable] BUILDSTDERR: int i,L0,Mul0,M0,i1,L; BUILDSTDERR: ^~ BUILDSTDERR: Voronoi_Orbital_Moment.c:683:7: warning: unused variable 'i' [-Wunused-variable] BUILDSTDERR: int i,L0,Mul0,M0,i1,L; BUILDSTDERR: ^ BUILDSTDERR: In file included from Voronoi_Orbital_Moment.c:18: BUILDSTDERR: Voronoi_Orbital_Moment.c: At top level: BUILDSTDERR: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined BUILDSTDERR: inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); BUILDSTDERR: ^~~~~~~~~~~~~~~~ BUILDSTDERR: In file included from Voronoi_Orbital_Moment.c:18: BUILDSTDERR: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] BUILDSTDERR: static int NBLK=128; BUILDSTDERR: ^~~~ BUILDSTDERR: In file included from Voronoi_Orbital_Moment.c:18: BUILDSTDERR: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] BUILDSTDERR: static int fundamentalNum[4]={2,3,5,7}; BUILDSTDERR: ^~~~~~~~~~~~~~ BUILDSTDERR: openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] BUILDSTDERR: static int NfundamentalNum=4; BUILDSTDERR: ^~~~~~~~~~~~~~~ BUILDSTDERR: openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] BUILDSTDERR: static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ BUILDSTDERR: ^~~~~~~~~~~~~~ BUILDSTDERR: Set_ProExpn_VNA.c: In function 'Set_VNA2._omp_fn.4': BUILDSTDERR: Set_ProExpn_VNA.c:2866:14: warning: 'vsbi' may be used uninitialized in this function [-Wmaybe-uninitialized] BUILDSTDERR: tsb[n+1] = vsbi; BUILDSTDERR: ~~~~~~~~~^~~~~~ BUILDSTDERR: Set_ProExpn_VNA.c:2815:30: note: 'vsbi' was declared here BUILDSTDERR: double invx,vsb0,vsb1,vsb2,vsbi; BUILDSTDERR: ^~~~ BUILDSTDERR: Voronoi_Orbital_Moment.c: In function 'Voronoi_Orbital_Moment': BUILDSTDERR: Voronoi_Orbital_Moment.c:379:2: warning: 'tmp_array' may be used uninitialized in this function [-Wmaybe-uninitialized] BUILDSTDERR: free(tmp_array); /* freeing of array */ BUILDSTDERR: ^~~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -Dnosse -fopenmp -I./liberi-091216/source -c Fuzzy_Weight.c BUILDSTDERR: Fuzzy_Weight.c: In function 'Fuzzy_Weight': BUILDSTDERR: Fuzzy_Weight.c:28:9: warning: unused variable 'j' [-Wunused-variable] BUILDSTDERR: int i,j,p_AN,Gp_AN,Gs_AN,s_AN,Rnp,Rns; BUILDSTDERR: ^ BUILDSTDERR: Fuzzy_Weight.c:28:7: warning: unused variable 'i' [-Wunused-variable] BUILDSTDERR: int i,j,p_AN,Gp_AN,Gs_AN,s_AN,Rnp,Rns; BUILDSTDERR: ^ BUILDSTDERR: Fuzzy_Weight.c: In function 'Smear': BUILDSTDERR: Fuzzy_Weight.c:98:11: warning: unused variable 'k' [-Wunused-variable] BUILDSTDERR: int i,j,k; BUILDSTDERR: ^ BUILDSTDERR: Fuzzy_Weight.c:98:9: warning: unused variable 'j' [-Wunused-variable] BUILDSTDERR: int i,j,k; BUILDSTDERR: ^ BUILDSTDERR: In file included from Fuzzy_Weight.c:17: BUILDSTDERR: Fuzzy_Weight.c: At top level: BUILDSTDERR: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined BUILDSTDERR: inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); BUILDSTDERR: ^~~~~~~~~~~~~~~~ BUILDSTDERR: In file included from Fuzzy_Weight.c:17: BUILDSTDERR: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] BUILDSTDERR: static int NBLK=128; BUILDSTDERR: ^~~~ BUILDSTDERR: In file included from Fuzzy_Weight.c:17: BUILDSTDERR: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] BUILDSTDERR: static int fundamentalNum[4]={2,3,5,7}; BUILDSTDERR: ^~~~~~~~~~~~~~ BUILDSTDERR: openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] BUILDSTDERR: static int NfundamentalNum=4; BUILDSTDERR: ^~~~~~~~~~~~~~~ BUILDSTDERR: openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] BUILDSTDERR: static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ BUILDSTDERR: ^~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -Dnosse -fopenmp -I./liberi-091216/source -c dampingF.c BUILDSTDERR: Set_ProExpn_VNA.c: In function 'Set_ProExpn_VNA': BUILDSTDERR: Set_ProExpn_VNA.c:1169:2: warning: 'tmp_array' may be used uninitialized in this function [-Wmaybe-uninitialized] BUILDSTDERR: free(tmp_array); /* freeing of array */ BUILDSTDERR: ^~~~~~~~~~~~~~~ BUILDSTDERR: Set_ProExpn_VNA.c:80:16: note: 'tmp_array' was declared here BUILDSTDERR: Type_DS_VNA *tmp_array; BUILDSTDERR: ^~~~~~~~~ BUILDSTDERR: dampingF.c: In function 'dampingF': BUILDSTDERR: dampingF.c:23:16: warning: variable 'c2' set but not used [-Wunused-but-set-variable] BUILDSTDERR: double c0,c1,c2,c3,c4,c5; BUILDSTDERR: ^~ BUILDSTDERR: dampingF.c:23:13: warning: variable 'c1' set but not used [-Wunused-but-set-variable] BUILDSTDERR: double c0,c1,c2,c3,c4,c5; BUILDSTDERR: ^~ BUILDSTDERR: dampingF.c:23:10: warning: variable 'c0' set but not used [-Wunused-but-set-variable] BUILDSTDERR: double c0,c1,c2,c3,c4,c5; BUILDSTDERR: ^~ BUILDSTDERR: dampingF.c:22:11: warning: unused variable 'k' [-Wunused-variable] BUILDSTDERR: int i,j,k; BUILDSTDERR: ^ BUILDSTDERR: dampingF.c:22:9: warning: unused variable 'j' [-Wunused-variable] BUILDSTDERR: int i,j,k; BUILDSTDERR: ^ BUILDSTDERR: dampingF.c:22:7: warning: unused variable 'i' [-Wunused-variable] BUILDSTDERR: int i,j,k; BUILDSTDERR: ^ BUILDSTDERR: In file included from dampingF.c:16: BUILDSTDERR: dampingF.c: At top level: BUILDSTDERR: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined BUILDSTDERR: inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); BUILDSTDERR: ^~~~~~~~~~~~~~~~ BUILDSTDERR: In file included from dampingF.c:16: BUILDSTDERR: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] BUILDSTDERR: static int NBLK=128; BUILDSTDERR: ^~~~ BUILDSTDERR: In file included from dampingF.c:16: BUILDSTDERR: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] BUILDSTDERR: static int fundamentalNum[4]={2,3,5,7}; BUILDSTDERR: ^~~~~~~~~~~~~~ BUILDSTDERR: openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] BUILDSTDERR: static int NfundamentalNum=4; BUILDSTDERR: ^~~~~~~~~~~~~~~ BUILDSTDERR: openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] BUILDSTDERR: static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ BUILDSTDERR: ^~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -Dnosse -fopenmp -I./liberi-091216/source -c deri_dampingF.c mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -Dnosse -fopenmp -I./liberi-091216/source -c Spherical_Bessel.c BUILDSTDERR: deri_dampingF.c: In function 'deri_dampingF': BUILDSTDERR: deri_dampingF.c:26:22: warning: variable 'r5' set but not used [-Wunused-but-set-variable] BUILDSTDERR: double r0,r2,r3,r4,r5,f; BUILDSTDERR: ^~ BUILDSTDERR: deri_dampingF.c:24:16: warning: variable 'c2' set but not used [-Wunused-but-set-variable] BUILDSTDERR: double c0,c1,c2,c3,c4,c5; BUILDSTDERR: ^~ BUILDSTDERR: deri_dampingF.c:24:13: warning: variable 'c1' set but not used [-Wunused-but-set-variable] BUILDSTDERR: double c0,c1,c2,c3,c4,c5; BUILDSTDERR: ^~ BUILDSTDERR: deri_dampingF.c:24:10: warning: variable 'c0' set but not used [-Wunused-but-set-variable] BUILDSTDERR: double c0,c1,c2,c3,c4,c5; BUILDSTDERR: ^~ BUILDSTDERR: deri_dampingF.c:23:11: warning: unused variable 'k' [-Wunused-variable] BUILDSTDERR: int i,j,k; BUILDSTDERR: ^ BUILDSTDERR: deri_dampingF.c:23:9: warning: unused variable 'j' [-Wunused-variable] BUILDSTDERR: int i,j,k; BUILDSTDERR: ^ BUILDSTDERR: deri_dampingF.c:23:7: warning: unused variable 'i' [-Wunused-variable] BUILDSTDERR: int i,j,k; BUILDSTDERR: ^ BUILDSTDERR: In file included from deri_dampingF.c:17: BUILDSTDERR: deri_dampingF.c: At top level: BUILDSTDERR: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined BUILDSTDERR: inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); BUILDSTDERR: ^~~~~~~~~~~~~~~~ BUILDSTDERR: In file included from deri_dampingF.c:17: BUILDSTDERR: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] BUILDSTDERR: static int NBLK=128; BUILDSTDERR: ^~~~ BUILDSTDERR: In file included from deri_dampingF.c:17: BUILDSTDERR: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] BUILDSTDERR: static int fundamentalNum[4]={2,3,5,7}; BUILDSTDERR: ^~~~~~~~~~~~~~ BUILDSTDERR: openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] BUILDSTDERR: static int NfundamentalNum=4; BUILDSTDERR: ^~~~~~~~~~~~~~~ BUILDSTDERR: openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] BUILDSTDERR: static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ BUILDSTDERR: ^~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -Dnosse -fopenmp -I./liberi-091216/source -c iterout.c BUILDSTDERR: Spherical_Bessel.c: In function 'Spherical_Bessel': BUILDSTDERR: Spherical_Bessel.c:27:40: warning: variable 'ix2' set but not used [-Wunused-but-set-variable] BUILDSTDERR: double j0,j1,j0p,j1p,sf,tmp,si,co,ix,ix2; BUILDSTDERR: ^~~ BUILDSTDERR: Spherical_Bessel.c:27:20: warning: unused variable 'j1p' [-Wunused-variable] BUILDSTDERR: double j0,j1,j0p,j1p,sf,tmp,si,co,ix,ix2; BUILDSTDERR: ^~~ BUILDSTDERR: Spherical_Bessel.c:27:16: warning: unused variable 'j0p' [-Wunused-variable] BUILDSTDERR: double j0,j1,j0p,j1p,sf,tmp,si,co,ix,ix2; BUILDSTDERR: ^~~ BUILDSTDERR: Spherical_Bessel.c:24:16: warning: unused variable 'p' [-Wunused-variable] BUILDSTDERR: int m,n,nmax,p; BUILDSTDERR: ^ BUILDSTDERR: In file included from Spherical_Bessel.c:16: BUILDSTDERR: At top level: BUILDSTDERR: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] BUILDSTDERR: static int NBLK=128; BUILDSTDERR: ^~~~ BUILDSTDERR: In file included from Spherical_Bessel.c:16: BUILDSTDERR: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] BUILDSTDERR: static int fundamentalNum[4]={2,3,5,7}; BUILDSTDERR: ^~~~~~~~~~~~~~ BUILDSTDERR: openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] BUILDSTDERR: static int NfundamentalNum=4; BUILDSTDERR: ^~~~~~~~~~~~~~~ BUILDSTDERR: openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] BUILDSTDERR: static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ BUILDSTDERR: ^~~~~~~~~~~~~~ BUILDSTDERR: iterout.c: In function 'iterout': BUILDSTDERR: iterout.c:26:8: warning: unused variable 'buf' [-Wunused-variable] BUILDSTDERR: char buf[fp_bsize]; /* setvbuf */ BUILDSTDERR: ^~~ BUILDSTDERR: iterout.c:21:43: warning: unused variable 'zido' [-Wunused-variable] BUILDSTDERR: double dt,itermax,aa,dx,dy,dz,xido,yido,zido; BUILDSTDERR: ^~~~ BUILDSTDERR: iterout.c:21:38: warning: unused variable 'yido' [-Wunused-variable] BUILDSTDERR: double dt,itermax,aa,dx,dy,dz,xido,yido,zido; BUILDSTDERR: ^~~~ BUILDSTDERR: iterout.c:21:33: warning: unused variable 'xido' [-Wunused-variable] BUILDSTDERR: double dt,itermax,aa,dx,dy,dz,xido,yido,zido; BUILDSTDERR: ^~~~ BUILDSTDERR: iterout.c:21:30: warning: unused variable 'dz' [-Wunused-variable] BUILDSTDERR: double dt,itermax,aa,dx,dy,dz,xido,yido,zido; BUILDSTDERR: ^~ BUILDSTDERR: iterout.c:21:27: warning: unused variable 'dy' [-Wunused-variable] BUILDSTDERR: double dt,itermax,aa,dx,dy,dz,xido,yido,zido; BUILDSTDERR: ^~ BUILDSTDERR: iterout.c:21:24: warning: unused variable 'dx' [-Wunused-variable] BUILDSTDERR: double dt,itermax,aa,dx,dy,dz,xido,yido,zido; BUILDSTDERR: ^~ BUILDSTDERR: iterout.c:21:21: warning: unused variable 'aa' [-Wunused-variable] BUILDSTDERR: double dt,itermax,aa,dx,dy,dz,xido,yido,zido; BUILDSTDERR: ^~ BUILDSTDERR: iterout.c:21:13: warning: unused variable 'itermax' [-Wunused-variable] BUILDSTDERR: double dt,itermax,aa,dx,dy,dz,xido,yido,zido; BUILDSTDERR: ^~~~~~~ BUILDSTDERR: iterout.c:21:10: warning: unused variable 'dt' [-Wunused-variable] BUILDSTDERR: double dt,itermax,aa,dx,dy,dz,xido,yido,zido; BUILDSTDERR: ^~ BUILDSTDERR: In file included from iterout.c:16: BUILDSTDERR: iterout.c: At top level: BUILDSTDERR: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined BUILDSTDERR: inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); BUILDSTDERR: ^~~~~~~~~~~~~~~~ BUILDSTDERR: In file included from iterout.c:16: BUILDSTDERR: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] BUILDSTDERR: static int NBLK=128; BUILDSTDERR: ^~~~ BUILDSTDERR: In file included from iterout.c:16: BUILDSTDERR: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] BUILDSTDERR: static int fundamentalNum[4]={2,3,5,7}; BUILDSTDERR: ^~~~~~~~~~~~~~ BUILDSTDERR: openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] BUILDSTDERR: static int NfundamentalNum=4; BUILDSTDERR: ^~~~~~~~~~~~~~~ BUILDSTDERR: openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] BUILDSTDERR: static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ BUILDSTDERR: ^~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -Dnosse -fopenmp -I./liberi-091216/source -c iterout_md.c BUILDSTDERR: iterout.c: In function 'iterout': BUILDSTDERR: iterout.c:170:23: warning: '__builtin___sprintf_chk' may write a terminating nul past the end of the destination [-Wformat-overflow=] BUILDSTDERR: sprintf(fileXYZ,"%s2",fileSDRC); BUILDSTDERR: ^ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from iterout.c:15: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 2 and 501 bytes into a destination of size 500 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: iterout_md.c: In function 'iterout_md': BUILDSTDERR: iterout_md.c:21:8: warning: unused variable 'buf' [-Wunused-variable] BUILDSTDERR: char buf[fp_bsize]; /* setvbuf */ BUILDSTDERR: ^~~ BUILDSTDERR: iterout_md.c:19:43: warning: unused variable 'zido' [-Wunused-variable] BUILDSTDERR: double dt,itermax,aa,dx,dy,dz,xido,yido,zido; BUILDSTDERR: ^~~~ BUILDSTDERR: iterout_md.c:19:38: warning: unused variable 'yido' [-Wunused-variable] BUILDSTDERR: double dt,itermax,aa,dx,dy,dz,xido,yido,zido; BUILDSTDERR: ^~~~ BUILDSTDERR: iterout_md.c:19:33: warning: unused variable 'xido' [-Wunused-variable] BUILDSTDERR: double dt,itermax,aa,dx,dy,dz,xido,yido,zido; BUILDSTDERR: ^~~~ BUILDSTDERR: iterout_md.c:19:30: warning: unused variable 'dz' [-Wunused-variable] BUILDSTDERR: double dt,itermax,aa,dx,dy,dz,xido,yido,zido; BUILDSTDERR: ^~ BUILDSTDERR: iterout_md.c:19:27: warning: unused variable 'dy' [-Wunused-variable] BUILDSTDERR: double dt,itermax,aa,dx,dy,dz,xido,yido,zido; BUILDSTDERR: ^~ BUILDSTDERR: iterout_md.c:19:24: warning: unused variable 'dx' [-Wunused-variable] BUILDSTDERR: double dt,itermax,aa,dx,dy,dz,xido,yido,zido; BUILDSTDERR: ^~ BUILDSTDERR: iterout_md.c:19:21: warning: unused variable 'aa' [-Wunused-variable] BUILDSTDERR: double dt,itermax,aa,dx,dy,dz,xido,yido,zido; BUILDSTDERR: ^~ BUILDSTDERR: iterout_md.c:19:13: warning: unused variable 'itermax' [-Wunused-variable] BUILDSTDERR: double dt,itermax,aa,dx,dy,dz,xido,yido,zido; BUILDSTDERR: ^~~~~~~ BUILDSTDERR: iterout_md.c:19:10: warning: unused variable 'dt' [-Wunused-variable] BUILDSTDERR: double dt,itermax,aa,dx,dy,dz,xido,yido,zido; BUILDSTDERR: ^~ BUILDSTDERR: iterout_md.c:18:11: warning: unused variable 'k' [-Wunused-variable] BUILDSTDERR: int i,j,k; BUILDSTDERR: ^ BUILDSTDERR: iterout_md.c:18:9: warning: unused variable 'j' [-Wunused-variable] BUILDSTDERR: int i,j,k; BUILDSTDERR: ^ BUILDSTDERR: iterout_md.c:18:7: warning: unused variable 'i' [-Wunused-variable] BUILDSTDERR: int i,j,k; BUILDSTDERR: ^ BUILDSTDERR: In file included from iterout_md.c:14: BUILDSTDERR: iterout_md.c: At top level: BUILDSTDERR: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined BUILDSTDERR: inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); BUILDSTDERR: ^~~~~~~~~~~~~~~~ BUILDSTDERR: In file included from iterout_md.c:14: BUILDSTDERR: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] BUILDSTDERR: static int NBLK=128; BUILDSTDERR: ^~~~ BUILDSTDERR: In file included from iterout_md.c:14: BUILDSTDERR: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] BUILDSTDERR: static int fundamentalNum[4]={2,3,5,7}; BUILDSTDERR: ^~~~~~~~~~~~~~ BUILDSTDERR: openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] BUILDSTDERR: static int NfundamentalNum=4; BUILDSTDERR: ^~~~~~~~~~~~~~~ BUILDSTDERR: openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] BUILDSTDERR: static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ BUILDSTDERR: ^~~~~~~~~~~~~~ BUILDSTDERR: iterout_md.c: In function 'iterout_md': BUILDSTDERR: iterout_md.c:73:26: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] BUILDSTDERR: sprintf(fileEvsLC,"%s%s.EvsLC",filepath,filename); BUILDSTDERR: ^~ ~~~~~~~~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from iterout_md.c:13: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 7 and 1005 bytes into a destination of size 500 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: iterout_md.c:99:26: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] BUILDSTDERR: sprintf(fileEvsLC,"%s%s.DF",filepath,filename); BUILDSTDERR: ^~ ~~~~~~~~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from iterout_md.c:13: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 4 and 1002 bytes into a destination of size 500 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -Dnosse -fopenmp -I./liberi-091216/source -c Allocate_Arrays.c mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -Dnosse -fopenmp -I./liberi-091216/source -c Free_Arrays.c BUILDSTDERR: Allocate_Arrays.c: In function 'Allocate_Arrays': BUILDSTDERR: Allocate_Arrays.c:8:32: warning: unused variable 'al' [-Wunused-variable] BUILDSTDERR: int i,j,k,ii,L,ct_AN,wan,p,l,al,so,spin; BUILDSTDERR: ^~ BUILDSTDERR: Allocate_Arrays.c:8:24: warning: unused variable 'wan' [-Wunused-variable] BUILDSTDERR: int i,j,k,ii,L,ct_AN,wan,p,l,al,so,spin; BUILDSTDERR: ^~~ BUILDSTDERR: Allocate_Arrays.c:8:13: warning: unused variable 'ii' [-Wunused-variable] BUILDSTDERR: int i,j,k,ii,L,ct_AN,wan,p,l,al,so,spin; BUILDSTDERR: ^~ BUILDSTDERR: In file included from Allocate_Arrays.c:4: BUILDSTDERR: Allocate_Arrays.c: At top level: BUILDSTDERR: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined BUILDSTDERR: inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); BUILDSTDERR: ^~~~~~~~~~~~~~~~ BUILDSTDERR: In file included from Allocate_Arrays.c:4: BUILDSTDERR: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] BUILDSTDERR: static int NBLK=128; BUILDSTDERR: ^~~~ BUILDSTDERR: In file included from Allocate_Arrays.c:4: BUILDSTDERR: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] BUILDSTDERR: static int fundamentalNum[4]={2,3,5,7}; BUILDSTDERR: ^~~~~~~~~~~~~~ BUILDSTDERR: openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] BUILDSTDERR: static int NfundamentalNum=4; BUILDSTDERR: ^~~~~~~~~~~~~~~ BUILDSTDERR: openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] BUILDSTDERR: static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ BUILDSTDERR: ^~~~~~~~~~~~~~ BUILDSTDERR: Free_Arrays.c: In function 'array0': BUILDSTDERR: Free_Arrays.c:28:20: warning: unused variable 'NUM' [-Wunused-variable] BUILDSTDERR: int Anum,p,vsize,NUM; BUILDSTDERR: ^~~ BUILDSTDERR: Free_Arrays.c:28:14: warning: unused variable 'vsize' [-Wunused-variable] BUILDSTDERR: int Anum,p,vsize,NUM; BUILDSTDERR: ^~~~~ BUILDSTDERR: Free_Arrays.c:28:12: warning: unused variable 'p' [-Wunused-variable] BUILDSTDERR: int Anum,p,vsize,NUM; BUILDSTDERR: ^ BUILDSTDERR: Free_Arrays.c:28:7: warning: unused variable 'Anum' [-Wunused-variable] BUILDSTDERR: int Anum,p,vsize,NUM; BUILDSTDERR: ^~~~ BUILDSTDERR: Free_Arrays.c:27:39: warning: variable 'NO1' set but not used [-Wunused-but-set-variable] BUILDSTDERR: int num,n2,wanA,wanB,Gi,MAnum,Mh_AN,NO1; BUILDSTDERR: ^~~ BUILDSTDERR: Free_Arrays.c:27:33: warning: variable 'Mh_AN' set but not used [-Wunused-but-set-variable] BUILDSTDERR: int num,n2,wanA,wanB,Gi,MAnum,Mh_AN,NO1; BUILDSTDERR: ^~~~~ BUILDSTDERR: Free_Arrays.c:27:27: warning: unused variable 'MAnum' [-Wunused-variable] BUILDSTDERR: int num,n2,wanA,wanB,Gi,MAnum,Mh_AN,NO1; BUILDSTDERR: ^~~~~ BUILDSTDERR: Free_Arrays.c:26:35: warning: unused variable 'nc' [-Wunused-variable] BUILDSTDERR: int q_AN,Gq_AN,Qwan,Lmax,spe,ns,nc,spin,fan; BUILDSTDERR: ^~ BUILDSTDERR: Free_Arrays.c:26:32: warning: unused variable 'ns' [-Wunused-variable] BUILDSTDERR: int q_AN,Gq_AN,Qwan,Lmax,spe,ns,nc,spin,fan; BUILDSTDERR: ^~ BUILDSTDERR: Free_Arrays.c:26:28: warning: unused variable 'spe' [-Wunused-variable] BUILDSTDERR: int q_AN,Gq_AN,Qwan,Lmax,spe,ns,nc,spin,fan; BUILDSTDERR: ^~~ BUILDSTDERR: Free_Arrays.c:26:18: warning: unused variable 'Qwan' [-Wunused-variable] BUILDSTDERR: int q_AN,Gq_AN,Qwan,Lmax,spe,ns,nc,spin,fan; BUILDSTDERR: ^~~~ BUILDSTDERR: Free_Arrays.c:26:12: warning: unused variable 'Gq_AN' [-Wunused-variable] BUILDSTDERR: int q_AN,Gq_AN,Qwan,Lmax,spe,ns,nc,spin,fan; BUILDSTDERR: ^~~~~ BUILDSTDERR: Free_Arrays.c:26:7: warning: unused variable 'q_AN' [-Wunused-variable] BUILDSTDERR: int q_AN,Gq_AN,Qwan,Lmax,spe,ns,nc,spin,fan; BUILDSTDERR: ^~~~ BUILDSTDERR: Free_Arrays.c:24:37: warning: unused variable 'al' [-Wunused-variable] BUILDSTDERR: int i,j,k,ii,l,L,n,ct_AN,h_AN,wan,al,tno,Cwan,Nc; BUILDSTDERR: ^~ BUILDSTDERR: Free_Arrays.c:24:33: warning: variable 'wan' set but not used [-Wunused-but-set-variable] BUILDSTDERR: int i,j,k,ii,l,L,n,ct_AN,h_AN,wan,al,tno,Cwan,Nc; BUILDSTDERR: ^~~ BUILDSTDERR: Free_Arrays.c:24:13: warning: unused variable 'ii' [-Wunused-variable] BUILDSTDERR: int i,j,k,ii,l,L,n,ct_AN,h_AN,wan,al,tno,Cwan,Nc; BUILDSTDERR: ^~ BUILDSTDERR: In file included from Free_Arrays.c:4: BUILDSTDERR: Free_Arrays.c: At top level: BUILDSTDERR: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined BUILDSTDERR: inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); BUILDSTDERR: ^~~~~~~~~~~~~~~~ BUILDSTDERR: In file included from Free_Arrays.c:4: BUILDSTDERR: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] BUILDSTDERR: static int NBLK=128; BUILDSTDERR: ^~~~ BUILDSTDERR: In file included from Free_Arrays.c:4: BUILDSTDERR: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] BUILDSTDERR: static int fundamentalNum[4]={2,3,5,7}; BUILDSTDERR: ^~~~~~~~~~~~~~ BUILDSTDERR: openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] BUILDSTDERR: static int NfundamentalNum=4; BUILDSTDERR: ^~~~~~~~~~~~~~~ BUILDSTDERR: openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] BUILDSTDERR: static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ BUILDSTDERR: ^~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -Dnosse -fopenmp -I./liberi-091216/source -c Init_List_YOUSO.c BUILDSTDERR: In file included from Init_List_YOUSO.c:3: BUILDSTDERR: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined BUILDSTDERR: inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); BUILDSTDERR: ^~~~~~~~~~~~~~~~ BUILDSTDERR: In file included from Init_List_YOUSO.c:3: BUILDSTDERR: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] BUILDSTDERR: static int NBLK=128; BUILDSTDERR: ^~~~ BUILDSTDERR: In file included from Init_List_YOUSO.c:3: BUILDSTDERR: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] BUILDSTDERR: static int fundamentalNum[4]={2,3,5,7}; BUILDSTDERR: ^~~~~~~~~~~~~~ BUILDSTDERR: openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] BUILDSTDERR: static int NfundamentalNum=4; BUILDSTDERR: ^~~~~~~~~~~~~~~ BUILDSTDERR: openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] BUILDSTDERR: static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ BUILDSTDERR: ^~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -Dnosse -fopenmp -I./liberi-091216/source -c outputfile1.c BUILDSTDERR: outputfile1.c: In function 'outputfile1': BUILDSTDERR: outputfile1.c:14:8: warning: unused variable 'buf' [-Wunused-variable] BUILDSTDERR: char buf[fp_bsize]; /* setvbuf */ BUILDSTDERR: ^~~ BUILDSTDERR: In file included from outputfile1.c:5: BUILDSTDERR: outputfile1.c: At top level: BUILDSTDERR: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined BUILDSTDERR: inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); BUILDSTDERR: ^~~~~~~~~~~~~~~~ BUILDSTDERR: In file included from outputfile1.c:5: BUILDSTDERR: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] BUILDSTDERR: static int NBLK=128; BUILDSTDERR: ^~~~ BUILDSTDERR: In file included from outputfile1.c:5: BUILDSTDERR: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] BUILDSTDERR: static int fundamentalNum[4]={2,3,5,7}; BUILDSTDERR: ^~~~~~~~~~~~~~ BUILDSTDERR: openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] BUILDSTDERR: static int NfundamentalNum=4; BUILDSTDERR: ^~~~~~~~~~~~~~~ BUILDSTDERR: openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] BUILDSTDERR: static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ BUILDSTDERR: ^~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -Dnosse -fopenmp -I./liberi-091216/source -c malloc_multidimarray.c BUILDSTDERR: In file included from malloc_multidimarray.c:5: BUILDSTDERR: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined BUILDSTDERR: inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); BUILDSTDERR: ^~~~~~~~~~~~~~~~ BUILDSTDERR: In file included from malloc_multidimarray.c:5: BUILDSTDERR: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] BUILDSTDERR: static int NBLK=128; BUILDSTDERR: ^~~~ BUILDSTDERR: In file included from malloc_multidimarray.c:5: BUILDSTDERR: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] BUILDSTDERR: static int fundamentalNum[4]={2,3,5,7}; BUILDSTDERR: ^~~~~~~~~~~~~~ BUILDSTDERR: openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] BUILDSTDERR: static int NfundamentalNum=4; BUILDSTDERR: ^~~~~~~~~~~~~~~ BUILDSTDERR: openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] BUILDSTDERR: static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ BUILDSTDERR: ^~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -Dnosse -fopenmp -I./liberi-091216/source -c PrintMemory.c BUILDSTDERR: In file included from PrintMemory.c:16: BUILDSTDERR: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined BUILDSTDERR: inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); BUILDSTDERR: ^~~~~~~~~~~~~~~~ BUILDSTDERR: In file included from PrintMemory.c:16: BUILDSTDERR: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] BUILDSTDERR: static int NBLK=128; BUILDSTDERR: ^~~~ BUILDSTDERR: In file included from PrintMemory.c:16: BUILDSTDERR: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] BUILDSTDERR: static int fundamentalNum[4]={2,3,5,7}; BUILDSTDERR: ^~~~~~~~~~~~~~ BUILDSTDERR: openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] BUILDSTDERR: static int NfundamentalNum=4; BUILDSTDERR: ^~~~~~~~~~~~~~~ BUILDSTDERR: openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] BUILDSTDERR: static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ BUILDSTDERR: ^~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -Dnosse -fopenmp -I./liberi-091216/source -c PrintMemory_Fix.c BUILDSTDERR: In file included from PrintMemory_Fix.c:16: BUILDSTDERR: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined BUILDSTDERR: inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); BUILDSTDERR: ^~~~~~~~~~~~~~~~ BUILDSTDERR: In file included from PrintMemory_Fix.c:16: BUILDSTDERR: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] BUILDSTDERR: static int NBLK=128; BUILDSTDERR: ^~~~ BUILDSTDERR: In file included from PrintMemory_Fix.c:16: BUILDSTDERR: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] BUILDSTDERR: static int fundamentalNum[4]={2,3,5,7}; BUILDSTDERR: ^~~~~~~~~~~~~~ BUILDSTDERR: openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] BUILDSTDERR: static int NfundamentalNum=4; BUILDSTDERR: ^~~~~~~~~~~~~~~ BUILDSTDERR: openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] BUILDSTDERR: static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ BUILDSTDERR: ^~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -Dnosse -fopenmp -I./liberi-091216/source -c dtime.c mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -Dnosse -fopenmp -I./liberi-091216/source -c OutData.c BUILDSTDERR: OutData.c: In function 'OutData': BUILDSTDERR: OutData.c:66:8: warning: unused variable 'buf2' [-Wunused-variable] BUILDSTDERR: char buf2[fp_bsize]; /* setvbuf */ BUILDSTDERR: ^~~~ BUILDSTDERR: OutData.c:65:8: warning: unused variable 'buf1' [-Wunused-variable] BUILDSTDERR: char buf1[fp_bsize]; /* setvbuf */ BUILDSTDERR: ^~~~ BUILDSTDERR: OutData.c:64:8: warning: unused variable 'buf' [-Wunused-variable] BUILDSTDERR: char buf[fp_bsize]; /* setvbuf */ BUILDSTDERR: ^~~ BUILDSTDERR: OutData.c:63:14: warning: unused variable 'fp2' [-Wunused-variable] BUILDSTDERR: FILE *fp1,*fp2; BUILDSTDERR: ^~~ BUILDSTDERR: OutData.c:63:9: warning: unused variable 'fp1' [-Wunused-variable] BUILDSTDERR: FILE *fp1,*fp2; BUILDSTDERR: ^~~ BUILDSTDERR: OutData.c:62:8: warning: unused variable 'fname2' [-Wunused-variable] BUILDSTDERR: char fname2[300]; BUILDSTDERR: ^~~~~~ BUILDSTDERR: OutData.c:61:8: warning: unused variable 'fname1' [-Wunused-variable] BUILDSTDERR: char fname1[300]; BUILDSTDERR: ^~~~~~ BUILDSTDERR: OutData.c:59:11: warning: unused variable 'fd' [-Wunused-variable] BUILDSTDERR: int i,c,fd; BUILDSTDERR: ^~ BUILDSTDERR: OutData.c:59:9: warning: unused variable 'c' [-Wunused-variable] BUILDSTDERR: int i,c,fd; BUILDSTDERR: ^ BUILDSTDERR: OutData.c: In function 'out_density': BUILDSTDERR: OutData.c:216:21: warning: unused variable 'ID' [-Wunused-variable] BUILDSTDERR: int numprocs,myid,ID; BUILDSTDERR: ^~ BUILDSTDERR: OutData.c:204:35: warning: unused variable 'zmax' [-Wunused-variable] BUILDSTDERR: double xmin,ymin,zmin,xmax,ymax,zmax; BUILDSTDERR: ^~~~ BUILDSTDERR: OutData.c:204:30: warning: unused variable 'ymax' [-Wunused-variable] BUILDSTDERR: double xmin,ymin,zmin,xmax,ymax,zmax; BUILDSTDERR: ^~~~ BUILDSTDERR: OutData.c:204:25: warning: unused variable 'xmax' [-Wunused-variable] BUILDSTDERR: double xmin,ymin,zmin,xmax,ymax,zmax; BUILDSTDERR: ^~~~ BUILDSTDERR: OutData.c:204:20: warning: unused variable 'zmin' [-Wunused-variable] BUILDSTDERR: double xmin,ymin,zmin,xmax,ymax,zmax; BUILDSTDERR: ^~~~ BUILDSTDERR: OutData.c:204:15: warning: unused variable 'ymin' [-Wunused-variable] BUILDSTDERR: double xmin,ymin,zmin,xmax,ymax,zmax; BUILDSTDERR: ^~~~ BUILDSTDERR: OutData.c:204:10: warning: unused variable 'xmin' [-Wunused-variable] BUILDSTDERR: double xmin,ymin,zmin,xmax,ymax,zmax; BUILDSTDERR: ^~~~ BUILDSTDERR: OutData.c:202:14: warning: unused variable 'z' [-Wunused-variable] BUILDSTDERR: double x,y,z,vx,vy,vz; BUILDSTDERR: ^ BUILDSTDERR: OutData.c:202:12: warning: unused variable 'y' [-Wunused-variable] BUILDSTDERR: double x,y,z,vx,vy,vz; BUILDSTDERR: ^ BUILDSTDERR: OutData.c:202:10: warning: unused variable 'x' [-Wunused-variable] BUILDSTDERR: double x,y,z,vx,vy,vz; BUILDSTDERR: ^ BUILDSTDERR: OutData.c:200:33: warning: unused variable 'k' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k; BUILDSTDERR: ^ BUILDSTDERR: OutData.c:200:26: warning: unused variable 'GN' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k; BUILDSTDERR: ^~ BUILDSTDERR: OutData.c:200:23: warning: unused variable 'i3' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k; BUILDSTDERR: ^~ BUILDSTDERR: OutData.c:200:20: warning: unused variable 'i2' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k; BUILDSTDERR: ^~ BUILDSTDERR: OutData.c:200:17: warning: unused variable 'i1' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k; BUILDSTDERR: ^~ BUILDSTDERR: OutData.c:200:13: warning: unused variable 'spe' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k; BUILDSTDERR: ^~~ BUILDSTDERR: OutData.c: In function 'out_Vhart': BUILDSTDERR: OutData.c:449:21: warning: unused variable 'ID' [-Wunused-variable] BUILDSTDERR: int numprocs,myid,ID; BUILDSTDERR: ^~ BUILDSTDERR: OutData.c:445:33: warning: unused variable 'k' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k; BUILDSTDERR: ^ BUILDSTDERR: OutData.c:445:31: warning: unused variable 'j' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k; BUILDSTDERR: ^ BUILDSTDERR: OutData.c:445:29: warning: unused variable 'i' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k; BUILDSTDERR: ^ BUILDSTDERR: OutData.c:445:26: warning: unused variable 'GN' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k; BUILDSTDERR: ^~ BUILDSTDERR: OutData.c:445:23: warning: unused variable 'i3' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k; BUILDSTDERR: ^~ BUILDSTDERR: OutData.c:445:20: warning: unused variable 'i2' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k; BUILDSTDERR: ^~ BUILDSTDERR: OutData.c:445:17: warning: unused variable 'i1' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k; BUILDSTDERR: ^~ BUILDSTDERR: OutData.c:445:13: warning: unused variable 'spe' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k; BUILDSTDERR: ^~~ BUILDSTDERR: OutData.c:445:7: warning: unused variable 'ct_AN' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k; BUILDSTDERR: ^~~~~ BUILDSTDERR: OutData.c: In function 'out_Vna': BUILDSTDERR: OutData.c:482:21: warning: unused variable 'ID' [-Wunused-variable] BUILDSTDERR: int numprocs,myid,ID; BUILDSTDERR: ^~ BUILDSTDERR: OutData.c:478:33: warning: unused variable 'k' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k; BUILDSTDERR: ^ BUILDSTDERR: OutData.c:478:31: warning: unused variable 'j' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k; BUILDSTDERR: ^ BUILDSTDERR: OutData.c:478:29: warning: unused variable 'i' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k; BUILDSTDERR: ^ BUILDSTDERR: OutData.c:478:26: warning: unused variable 'GN' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k; BUILDSTDERR: ^~ BUILDSTDERR: OutData.c:478:23: warning: unused variable 'i3' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k; BUILDSTDERR: ^~ BUILDSTDERR: OutData.c:478:20: warning: unused variable 'i2' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k; BUILDSTDERR: ^~ BUILDSTDERR: OutData.c:478:17: warning: unused variable 'i1' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k; BUILDSTDERR: ^~ BUILDSTDERR: OutData.c:478:13: warning: unused variable 'spe' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k; BUILDSTDERR: ^~~ BUILDSTDERR: OutData.c:478:7: warning: unused variable 'ct_AN' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k; BUILDSTDERR: ^~~~~ BUILDSTDERR: OutData.c: In function 'out_Vxc': BUILDSTDERR: OutData.c:512:26: warning: unused variable 'GN' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k; BUILDSTDERR: ^~ BUILDSTDERR: OutData.c:512:23: warning: unused variable 'i3' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k; BUILDSTDERR: ^~ BUILDSTDERR: OutData.c:512:20: warning: unused variable 'i2' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k; BUILDSTDERR: ^~ BUILDSTDERR: OutData.c:512:17: warning: unused variable 'i1' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k; BUILDSTDERR: ^~ BUILDSTDERR: OutData.c:512:13: warning: unused variable 'spe' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k; BUILDSTDERR: ^~~ BUILDSTDERR: OutData.c:512:7: warning: unused variable 'ct_AN' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k; BUILDSTDERR: ^~~~~ BUILDSTDERR: OutData.c: In function 'out_Veff': BUILDSTDERR: OutData.c:679:26: warning: unused variable 'GN' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k; BUILDSTDERR: ^~ BUILDSTDERR: OutData.c:679:23: warning: unused variable 'i3' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k; BUILDSTDERR: ^~ BUILDSTDERR: OutData.c:679:20: warning: unused variable 'i2' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k; BUILDSTDERR: ^~ BUILDSTDERR: OutData.c:679:17: warning: unused variable 'i1' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k; BUILDSTDERR: ^~ BUILDSTDERR: OutData.c:679:13: warning: unused variable 'spe' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k; BUILDSTDERR: ^~~ BUILDSTDERR: OutData.c:679:7: warning: unused variable 'ct_AN' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k; BUILDSTDERR: ^~~~~ BUILDSTDERR: OutData.c: In function 'out_grid': BUILDSTDERR: OutData.c:846:21: warning: unused variable 'ID' [-Wunused-variable] BUILDSTDERR: int numprocs,myid,ID; BUILDSTDERR: ^~ BUILDSTDERR: OutData.c: In function 'out_atomxyz': BUILDSTDERR: OutData.c:898:21: warning: unused variable 'ID' [-Wunused-variable] BUILDSTDERR: int numprocs,myid,ID; BUILDSTDERR: ^~ BUILDSTDERR: OutData.c:894:26: warning: unused variable 'GN' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k,fd; BUILDSTDERR: ^~ BUILDSTDERR: OutData.c:894:23: warning: unused variable 'i3' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k,fd; BUILDSTDERR: ^~ BUILDSTDERR: OutData.c:894:20: warning: unused variable 'i2' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k,fd; BUILDSTDERR: ^~ BUILDSTDERR: OutData.c:894:17: warning: unused variable 'i1' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k,fd; BUILDSTDERR: ^~ BUILDSTDERR: OutData.c:894:13: warning: unused variable 'spe' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k,fd; BUILDSTDERR: ^~~ BUILDSTDERR: OutData.c:894:7: warning: unused variable 'ct_AN' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k,fd; BUILDSTDERR: ^~~~~ BUILDSTDERR: OutData.c: In function 'out_atomxsf': BUILDSTDERR: OutData.c:943:21: warning: unused variable 'ID' [-Wunused-variable] BUILDSTDERR: int numprocs,myid,ID; BUILDSTDERR: ^~ BUILDSTDERR: OutData.c:939:31: warning: unused variable 'j' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k,fd; BUILDSTDERR: ^ BUILDSTDERR: OutData.c:939:26: warning: unused variable 'GN' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k,fd; BUILDSTDERR: ^~ BUILDSTDERR: OutData.c:939:23: warning: unused variable 'i3' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k,fd; BUILDSTDERR: ^~ BUILDSTDERR: OutData.c:939:20: warning: unused variable 'i2' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k,fd; BUILDSTDERR: ^~ BUILDSTDERR: OutData.c:939:17: warning: unused variable 'i1' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k,fd; BUILDSTDERR: ^~ BUILDSTDERR: OutData.c:939:13: warning: unused variable 'spe' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k,fd; BUILDSTDERR: ^~~ BUILDSTDERR: OutData.c:939:7: warning: unused variable 'ct_AN' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k,fd; BUILDSTDERR: ^~~~~ BUILDSTDERR: OutData.c: In function 'out_coordinates_bulk': BUILDSTDERR: OutData.c:996:21: warning: unused variable 'ID' [-Wunused-variable] BUILDSTDERR: int numprocs,myid,ID; BUILDSTDERR: ^~ BUILDSTDERR: OutData.c: In function 'out_Cluster_MO': BUILDSTDERR: OutData.c:1061:21: warning: unused variable 'ID' [-Wunused-variable] BUILDSTDERR: int numprocs,myid,ID; BUILDSTDERR: ^~ BUILDSTDERR: OutData.c:1055:28: warning: unused variable 'i3' [-Wunused-variable] BUILDSTDERR: int orbit,GN,spe,i,i1,i2,i3,so,fd; BUILDSTDERR: ^~ BUILDSTDERR: OutData.c:1055:25: warning: unused variable 'i2' [-Wunused-variable] BUILDSTDERR: int orbit,GN,spe,i,i1,i2,i3,so,fd; BUILDSTDERR: ^~ BUILDSTDERR: OutData.c:1055:22: warning: unused variable 'i1' [-Wunused-variable] BUILDSTDERR: int orbit,GN,spe,i,i1,i2,i3,so,fd; BUILDSTDERR: ^~ BUILDSTDERR: OutData.c:1055:16: warning: unused variable 'spe' [-Wunused-variable] BUILDSTDERR: int orbit,GN,spe,i,i1,i2,i3,so,fd; BUILDSTDERR: ^~~ BUILDSTDERR: OutData.c: In function 'out_Cluster_NBO': BUILDSTDERR: OutData.c:1248:21: warning: unused variable 'ID' [-Wunused-variable] BUILDSTDERR: int numprocs,myid,ID; BUILDSTDERR: ^~ BUILDSTDERR: OutData.c:1246:8: warning: unused variable 'buf' [-Wunused-variable] BUILDSTDERR: char buf[fp_bsize]; /* setvbuf */ BUILDSTDERR: ^~~ BUILDSTDERR: OutData.c:1234:35: warning: unused variable 'so' [-Wunused-variable] BUILDSTDERR: int orbit,GN,GNs,spe,i,i1,i2,i3,so,j,k; BUILDSTDERR: ^~ BUILDSTDERR: OutData.c:1234:32: warning: unused variable 'i3' [-Wunused-variable] BUILDSTDERR: int orbit,GN,GNs,spe,i,i1,i2,i3,so,j,k; BUILDSTDERR: ^~ BUILDSTDERR: OutData.c:1234:29: warning: unused variable 'i2' [-Wunused-variable] BUILDSTDERR: int orbit,GN,GNs,spe,i,i1,i2,i3,so,j,k; BUILDSTDERR: ^~ BUILDSTDERR: OutData.c:1234:26: warning: unused variable 'i1' [-Wunused-variable] BUILDSTDERR: int orbit,GN,GNs,spe,i,i1,i2,i3,so,j,k; BUILDSTDERR: ^~ BUILDSTDERR: OutData.c:1234:20: warning: unused variable 'spe' [-Wunused-variable] BUILDSTDERR: int orbit,GN,GNs,spe,i,i1,i2,i3,so,j,k; BUILDSTDERR: ^~~ BUILDSTDERR: OutData.c:1233:36: warning: unused variable 'num' [-Wunused-variable] BUILDSTDERR: int Mc_AN,Gc_AN,Cwan,NO0,spin,Nc,num,tnum; BUILDSTDERR: ^~~ BUILDSTDERR: OutData.c: In function 'out_Cluster_NC_MO': BUILDSTDERR: OutData.c:1656:21: warning: unused variable 'ID' [-Wunused-variable] BUILDSTDERR: int numprocs,myid,ID; BUILDSTDERR: ^~ BUILDSTDERR: OutData.c:1654:8: warning: unused variable 'buf' [-Wunused-variable] BUILDSTDERR: char buf[fp_bsize]; /* setvbuf */ BUILDSTDERR: ^~~ BUILDSTDERR: OutData.c:1649:28: warning: unused variable 'i3' [-Wunused-variable] BUILDSTDERR: int orbit,GN,spe,i,i1,i2,i3,fd; BUILDSTDERR: ^~ BUILDSTDERR: OutData.c:1649:25: warning: unused variable 'i2' [-Wunused-variable] BUILDSTDERR: int orbit,GN,spe,i,i1,i2,i3,fd; BUILDSTDERR: ^~ BUILDSTDERR: OutData.c:1649:22: warning: unused variable 'i1' [-Wunused-variable] BUILDSTDERR: int orbit,GN,spe,i,i1,i2,i3,fd; BUILDSTDERR: ^~ BUILDSTDERR: OutData.c:1649:16: warning: unused variable 'spe' [-Wunused-variable] BUILDSTDERR: int orbit,GN,spe,i,i1,i2,i3,fd; BUILDSTDERR: ^~~ BUILDSTDERR: OutData.c: In function 'out_Bulk_MO': BUILDSTDERR: OutData.c:1876:21: warning: unused variable 'ID' [-Wunused-variable] BUILDSTDERR: int numprocs,myid,ID; BUILDSTDERR: ^~ BUILDSTDERR: OutData.c:1867:30: warning: unused variable 'i3' [-Wunused-variable] BUILDSTDERR: int orbit,GN,spe,i,j,i1,i2,i3,spinmax; BUILDSTDERR: ^~ BUILDSTDERR: OutData.c:1867:27: warning: unused variable 'i2' [-Wunused-variable] BUILDSTDERR: int orbit,GN,spe,i,j,i1,i2,i3,spinmax; BUILDSTDERR: ^~ BUILDSTDERR: OutData.c:1867:24: warning: unused variable 'i1' [-Wunused-variable] BUILDSTDERR: int orbit,GN,spe,i,j,i1,i2,i3,spinmax; BUILDSTDERR: ^~ BUILDSTDERR: OutData.c:1867:22: warning: unused variable 'j' [-Wunused-variable] BUILDSTDERR: int orbit,GN,spe,i,j,i1,i2,i3,spinmax; BUILDSTDERR: ^ BUILDSTDERR: OutData.c:1867:16: warning: unused variable 'spe' [-Wunused-variable] BUILDSTDERR: int orbit,GN,spe,i,j,i1,i2,i3,spinmax; BUILDSTDERR: ^~~ BUILDSTDERR: OutData.c:1866:28: warning: unused variable 'Nh' [-Wunused-variable] BUILDSTDERR: int NO1,l1,l2,l3,Nog,RnG,Nh,Rn; BUILDSTDERR: ^~ BUILDSTDERR: OutData.c:1866:24: warning: unused variable 'RnG' [-Wunused-variable] BUILDSTDERR: int NO1,l1,l2,l3,Nog,RnG,Nh,Rn; BUILDSTDERR: ^~~ BUILDSTDERR: OutData.c:1866:20: warning: unused variable 'Nog' [-Wunused-variable] BUILDSTDERR: int NO1,l1,l2,l3,Nog,RnG,Nh,Rn; BUILDSTDERR: ^~~ BUILDSTDERR: OutData.c:1866:7: warning: unused variable 'NO1' [-Wunused-variable] BUILDSTDERR: int NO1,l1,l2,l3,Nog,RnG,Nh,Rn; BUILDSTDERR: ^~~ BUILDSTDERR: OutData.c:1865:34: warning: unused variable 'Hwan' [-Wunused-variable] BUILDSTDERR: int kloop,Mh_AN,h_AN,Gh_AN,Rnh,Hwan; BUILDSTDERR: ^~~~ BUILDSTDERR: OutData.c:1865:30: warning: unused variable 'Rnh' [-Wunused-variable] BUILDSTDERR: int kloop,Mh_AN,h_AN,Gh_AN,Rnh,Hwan; BUILDSTDERR: ^~~ BUILDSTDERR: OutData.c:1865:24: warning: unused variable 'Gh_AN' [-Wunused-variable] BUILDSTDERR: int kloop,Mh_AN,h_AN,Gh_AN,Rnh,Hwan; BUILDSTDERR: ^~~~~ BUILDSTDERR: OutData.c:1865:19: warning: unused variable 'h_AN' [-Wunused-variable] BUILDSTDERR: int kloop,Mh_AN,h_AN,Gh_AN,Rnh,Hwan; BUILDSTDERR: ^~~~ BUILDSTDERR: OutData.c:1865:13: warning: unused variable 'Mh_AN' [-Wunused-variable] BUILDSTDERR: int kloop,Mh_AN,h_AN,Gh_AN,Rnh,Hwan; BUILDSTDERR: ^~~~~ BUILDSTDERR: OutData.c: In function 'Print_CubeData': BUILDSTDERR: OutData.c:2203:14: warning: unused variable 'fp2' [-Wunused-variable] BUILDSTDERR: FILE *fp1,*fp2; BUILDSTDERR: ^~~ BUILDSTDERR: OutData.c:2203:9: warning: unused variable 'fp1' [-Wunused-variable] BUILDSTDERR: FILE *fp1,*fp2; BUILDSTDERR: ^~~ BUILDSTDERR: OutData.c:2202:35: warning: unused variable 'operate2' [-Wunused-variable] BUILDSTDERR: char operate[300],operate1[300],operate2[300]; BUILDSTDERR: ^~~~~~~~ BUILDSTDERR: OutData.c:2202:21: warning: unused variable 'operate1' [-Wunused-variable] BUILDSTDERR: char operate[300],operate1[300],operate2[300]; BUILDSTDERR: ^~~~~~~~ BUILDSTDERR: OutData.c:2201:40: warning: unused variable 'c' [-Wunused-variable] BUILDSTDERR: int fd,myid,numprocs,ID,BN_AB,n3,cmd,c; BUILDSTDERR: ^ BUILDSTDERR: OutData.c: In function 'Print_VectorData': BUILDSTDERR: OutData.c:2331:15: warning: unused variable 'request' [-Wunused-variable] BUILDSTDERR: MPI_Request request; BUILDSTDERR: ^~~~~~~ BUILDSTDERR: OutData.c:2330:14: warning: unused variable 'stat' [-Wunused-variable] BUILDSTDERR: MPI_Status stat; BUILDSTDERR: ^~~~ BUILDSTDERR: OutData.c:2322:22: warning: unused variable 'c' [-Wunused-variable] BUILDSTDERR: int i,j,k,i1,i2,i3,c,GridNum,fd; BUILDSTDERR: ^ BUILDSTDERR: OutData.c:2322:19: warning: unused variable 'i3' [-Wunused-variable] BUILDSTDERR: int i,j,k,i1,i2,i3,c,GridNum,fd; BUILDSTDERR: ^~ BUILDSTDERR: OutData.c:2322:16: warning: unused variable 'i2' [-Wunused-variable] BUILDSTDERR: int i,j,k,i1,i2,i3,c,GridNum,fd; BUILDSTDERR: ^~ BUILDSTDERR: OutData.c:2322:13: warning: unused variable 'i1' [-Wunused-variable] BUILDSTDERR: int i,j,k,i1,i2,i3,c,GridNum,fd; BUILDSTDERR: ^~ BUILDSTDERR: OutData.c: In function 'out_Partial_Charge_Density': BUILDSTDERR: OutData.c:3128:21: warning: unused variable 'ID' [-Wunused-variable] BUILDSTDERR: int numprocs,myid,ID; BUILDSTDERR: ^~ BUILDSTDERR: OutData.c:3122:35: warning: unused variable 'zmax' [-Wunused-variable] BUILDSTDERR: double xmin,ymin,zmin,xmax,ymax,zmax; BUILDSTDERR: ^~~~ BUILDSTDERR: OutData.c:3122:30: warning: unused variable 'ymax' [-Wunused-variable] BUILDSTDERR: double xmin,ymin,zmin,xmax,ymax,zmax; BUILDSTDERR: ^~~~ BUILDSTDERR: OutData.c:3122:25: warning: unused variable 'xmax' [-Wunused-variable] BUILDSTDERR: double xmin,ymin,zmin,xmax,ymax,zmax; BUILDSTDERR: ^~~~ BUILDSTDERR: OutData.c:3122:20: warning: unused variable 'zmin' [-Wunused-variable] BUILDSTDERR: double xmin,ymin,zmin,xmax,ymax,zmax; BUILDSTDERR: ^~~~ BUILDSTDERR: OutData.c:3122:15: warning: unused variable 'ymin' [-Wunused-variable] BUILDSTDERR: double xmin,ymin,zmin,xmax,ymax,zmax; BUILDSTDERR: ^~~~ BUILDSTDERR: OutData.c:3122:10: warning: unused variable 'xmin' [-Wunused-variable] BUILDSTDERR: double xmin,ymin,zmin,xmax,ymax,zmax; BUILDSTDERR: ^~~~ BUILDSTDERR: OutData.c:3121:25: warning: unused variable 'oden' [-Wunused-variable] BUILDSTDERR: double phi,theta,sden,oden; BUILDSTDERR: ^~~~ BUILDSTDERR: OutData.c:3121:20: warning: unused variable 'sden' [-Wunused-variable] BUILDSTDERR: double phi,theta,sden,oden; BUILDSTDERR: ^~~~ BUILDSTDERR: OutData.c:3121:14: warning: unused variable 'theta' [-Wunused-variable] BUILDSTDERR: double phi,theta,sden,oden; BUILDSTDERR: ^~~~~ BUILDSTDERR: OutData.c:3121:10: warning: unused variable 'phi' [-Wunused-variable] BUILDSTDERR: double phi,theta,sden,oden; BUILDSTDERR: ^~~ BUILDSTDERR: OutData.c:3120:22: warning: unused variable 'vz' [-Wunused-variable] BUILDSTDERR: double x,y,z,vx,vy,vz; BUILDSTDERR: ^~ BUILDSTDERR: OutData.c:3120:19: warning: unused variable 'vy' [-Wunused-variable] BUILDSTDERR: double x,y,z,vx,vy,vz; BUILDSTDERR: ^~ BUILDSTDERR: OutData.c:3120:16: warning: unused variable 'vx' [-Wunused-variable] BUILDSTDERR: double x,y,z,vx,vy,vz; BUILDSTDERR: ^~ BUILDSTDERR: OutData.c:3120:14: warning: unused variable 'z' [-Wunused-variable] BUILDSTDERR: double x,y,z,vx,vy,vz; BUILDSTDERR: ^ BUILDSTDERR: OutData.c:3120:12: warning: unused variable 'y' [-Wunused-variable] BUILDSTDERR: double x,y,z,vx,vy,vz; BUILDSTDERR: ^ BUILDSTDERR: OutData.c:3120:10: warning: unused variable 'x' [-Wunused-variable] BUILDSTDERR: double x,y,z,vx,vy,vz; BUILDSTDERR: ^ BUILDSTDERR: OutData.c:3118:33: warning: unused variable 'k' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k; BUILDSTDERR: ^ BUILDSTDERR: OutData.c:3118:31: warning: unused variable 'j' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k; BUILDSTDERR: ^ BUILDSTDERR: OutData.c:3118:29: warning: unused variable 'i' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k; BUILDSTDERR: ^ BUILDSTDERR: OutData.c:3118:26: warning: unused variable 'GN' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k; BUILDSTDERR: ^~ BUILDSTDERR: OutData.c:3118:23: warning: unused variable 'i3' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k; BUILDSTDERR: ^~ BUILDSTDERR: OutData.c:3118:20: warning: unused variable 'i2' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k; BUILDSTDERR: ^~ BUILDSTDERR: OutData.c:3118:17: warning: unused variable 'i1' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k; BUILDSTDERR: ^~ BUILDSTDERR: OutData.c:3118:13: warning: unused variable 'spe' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k; BUILDSTDERR: ^~~ BUILDSTDERR: OutData.c:3118:7: warning: unused variable 'ct_AN' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k; BUILDSTDERR: ^~~~~ BUILDSTDERR: OutData.c: In function 'Set_Partial_Density_Grid': BUILDSTDERR: OutData.c:3246:20: warning: variable 'Nprocs' set but not used [-Wunused-but-set-variable] BUILDSTDERR: int OMPID,Nthrds,Nprocs; BUILDSTDERR: ^~~~~~ BUILDSTDERR: OutData.c:3230:17: warning: unused variable 'TEtime' [-Wunused-variable] BUILDSTDERR: double TStime,TEtime; BUILDSTDERR: ^~~~~~ BUILDSTDERR: OutData.c:3230:10: warning: unused variable 'TStime' [-Wunused-variable] BUILDSTDERR: double TStime,TEtime; BUILDSTDERR: ^~~~~~ BUILDSTDERR: OutData.c:3229:16: warning: unused variable 'Cxyz' [-Wunused-variable] BUILDSTDERR: double x,y,z,Cxyz[4]; BUILDSTDERR: ^~~~ BUILDSTDERR: OutData.c:3229:14: warning: unused variable 'z' [-Wunused-variable] BUILDSTDERR: double x,y,z,Cxyz[4]; BUILDSTDERR: ^ BUILDSTDERR: OutData.c:3229:12: warning: unused variable 'y' [-Wunused-variable] BUILDSTDERR: double x,y,z,Cxyz[4]; BUILDSTDERR: ^ BUILDSTDERR: OutData.c:3229:10: warning: unused variable 'x' [-Wunused-variable] BUILDSTDERR: double x,y,z,Cxyz[4]; BUILDSTDERR: ^ BUILDSTDERR: OutData.c:3228:34: warning: unused variable 'theta' [-Wunused-variable] BUILDSTDERR: double Re11,Re22,Re12,Im12,phi,theta; BUILDSTDERR: ^~~~~ BUILDSTDERR: OutData.c:3228:30: warning: unused variable 'phi' [-Wunused-variable] BUILDSTDERR: double Re11,Re22,Re12,Im12,phi,theta; BUILDSTDERR: ^~~ BUILDSTDERR: OutData.c:3228:25: warning: unused variable 'Im12' [-Wunused-variable] BUILDSTDERR: double Re11,Re22,Re12,Im12,phi,theta; BUILDSTDERR: ^~~~ BUILDSTDERR: OutData.c:3228:20: warning: unused variable 'Re12' [-Wunused-variable] BUILDSTDERR: double Re11,Re22,Re12,Im12,phi,theta; BUILDSTDERR: ^~~~ BUILDSTDERR: OutData.c:3228:15: warning: unused variable 'Re22' [-Wunused-variable] BUILDSTDERR: double Re11,Re22,Re12,Im12,phi,theta; BUILDSTDERR: ^~~~ BUILDSTDERR: OutData.c:3228:10: warning: unused variable 'Re11' [-Wunused-variable] BUILDSTDERR: double Re11,Re22,Re12,Im12,phi,theta; BUILDSTDERR: ^~~~ BUILDSTDERR: OutData.c:3227:31: warning: unused variable 'cot' [-Wunused-variable] BUILDSTDERR: double d1,d2,d3,cop,sip,sit,cot; BUILDSTDERR: ^~~ BUILDSTDERR: OutData.c:3227:27: warning: unused variable 'sit' [-Wunused-variable] BUILDSTDERR: double d1,d2,d3,cop,sip,sit,cot; BUILDSTDERR: ^~~ BUILDSTDERR: OutData.c:3227:23: warning: unused variable 'sip' [-Wunused-variable] BUILDSTDERR: double d1,d2,d3,cop,sip,sit,cot; BUILDSTDERR: ^~~ BUILDSTDERR: OutData.c:3227:19: warning: unused variable 'cop' [-Wunused-variable] BUILDSTDERR: double d1,d2,d3,cop,sip,sit,cot; BUILDSTDERR: ^~~ BUILDSTDERR: OutData.c:3227:16: warning: unused variable 'd3' [-Wunused-variable] BUILDSTDERR: double d1,d2,d3,cop,sip,sit,cot; BUILDSTDERR: ^~ BUILDSTDERR: OutData.c:3227:13: warning: unused variable 'd2' [-Wunused-variable] BUILDSTDERR: double d1,d2,d3,cop,sip,sit,cot; BUILDSTDERR: ^~ BUILDSTDERR: OutData.c:3227:10: warning: unused variable 'd1' [-Wunused-variable] BUILDSTDERR: double d1,d2,d3,cop,sip,sit,cot; BUILDSTDERR: ^~ BUILDSTDERR: OutData.c:3223:32: warning: unused variable 'tot_den' [-Wunused-variable] BUILDSTDERR: double tmp0,tmp1,sk1,sk2,sk3,tot_den,sum; BUILDSTDERR: ^~~~~~~ BUILDSTDERR: OutData.c:3223:28: warning: unused variable 'sk3' [-Wunused-variable] BUILDSTDERR: double tmp0,tmp1,sk1,sk2,sk3,tot_den,sum; BUILDSTDERR: ^~~ BUILDSTDERR: OutData.c:3223:24: warning: unused variable 'sk2' [-Wunused-variable] BUILDSTDERR: double tmp0,tmp1,sk1,sk2,sk3,tot_den,sum; BUILDSTDERR: ^~~ BUILDSTDERR: OutData.c:3223:20: warning: unused variable 'sk1' [-Wunused-variable] BUILDSTDERR: double tmp0,tmp1,sk1,sk2,sk3,tot_den,sum; BUILDSTDERR: ^~~ BUILDSTDERR: OutData.c:3223:15: warning: unused variable 'tmp1' [-Wunused-variable] BUILDSTDERR: double tmp0,tmp1,sk1,sk2,sk3,tot_den,sum; BUILDSTDERR: ^~~~ BUILDSTDERR: OutData.c:3222:26: warning: unused variable 'GNc' [-Wunused-variable] BUILDSTDERR: unsigned long long int GNc,GN; BUILDSTDERR: ^~~ BUILDSTDERR: OutData.c:3219:18: warning: variable 'Rnh' set but not used [-Wunused-but-set-variable] BUILDSTDERR: int h_AN,Gh_AN,Rnh,spin,Nc,GRc,Nh,Nog; BUILDSTDERR: ^~~ BUILDSTDERR: OutData.c:3218:10: warning: unused variable 'time0' [-Wunused-variable] BUILDSTDERR: double time0; BUILDSTDERR: ^~~~~ BUILDSTDERR: OutData.c:3217:23: warning: unused variable 'top_num' [-Wunused-variable] BUILDSTDERR: int Max_Size,My_Max,top_num; BUILDSTDERR: ^~~~~~~ BUILDSTDERR: OutData.c:3217:16: warning: unused variable 'My_Max' [-Wunused-variable] BUILDSTDERR: int Max_Size,My_Max,top_num; BUILDSTDERR: ^~~~~~ BUILDSTDERR: OutData.c:3217:7: warning: unused variable 'Max_Size' [-Wunused-variable] BUILDSTDERR: int Max_Size,My_Max,top_num; BUILDSTDERR: ^~~~~~~~ BUILDSTDERR: OutData.c:3216:36: warning: unused variable 'n' [-Wunused-variable] BUILDSTDERR: int Cwan,NO0,NO1,Rn,N,Hwan,i,j,k,n; BUILDSTDERR: ^ BUILDSTDERR: OutData.c:3216:34: warning: unused variable 'k' [-Wunused-variable] BUILDSTDERR: int Cwan,NO0,NO1,Rn,N,Hwan,i,j,k,n; BUILDSTDERR: ^ BUILDSTDERR: OutData.c:3216:23: warning: unused variable 'N' [-Wunused-variable] BUILDSTDERR: int Cwan,NO0,NO1,Rn,N,Hwan,i,j,k,n; BUILDSTDERR: ^ BUILDSTDERR: OutData.c:3216:20: warning: unused variable 'Rn' [-Wunused-variable] BUILDSTDERR: int Cwan,NO0,NO1,Rn,N,Hwan,i,j,k,n; BUILDSTDERR: ^~ BUILDSTDERR: OutData.c:3215:22: warning: unused variable 'k3' [-Wunused-variable] BUILDSTDERR: int n1,n2,n3,k1,k2,k3,N3[4]; BUILDSTDERR: ^~ BUILDSTDERR: OutData.c:3215:19: warning: unused variable 'k2' [-Wunused-variable] BUILDSTDERR: int n1,n2,n3,k1,k2,k3,N3[4]; BUILDSTDERR: ^~ BUILDSTDERR: OutData.c:3215:16: warning: unused variable 'k1' [-Wunused-variable] BUILDSTDERR: int n1,n2,n3,k1,k2,k3,N3[4]; BUILDSTDERR: ^~ BUILDSTDERR: OutData.c:3215:13: warning: unused variable 'n3' [-Wunused-variable] BUILDSTDERR: int n1,n2,n3,k1,k2,k3,N3[4]; BUILDSTDERR: ^~ BUILDSTDERR: OutData.c:3215:10: warning: unused variable 'n2' [-Wunused-variable] BUILDSTDERR: int n1,n2,n3,k1,k2,k3,N3[4]; BUILDSTDERR: ^~ BUILDSTDERR: OutData.c:3215:7: warning: unused variable 'n1' [-Wunused-variable] BUILDSTDERR: int n1,n2,n3,k1,k2,k3,N3[4]; BUILDSTDERR: ^~ BUILDSTDERR: OutData.c:3214:25: warning: unused variable 'MN' [-Wunused-variable] BUILDSTDERR: int Gc_AN,Mc_AN,Mh_AN,MN; BUILDSTDERR: ^~ BUILDSTDERR: OutData.c:3213:29: warning: unused variable 'size2' [-Wunused-variable] BUILDSTDERR: int al,L0,Mul0,M0,p,size1,size2; BUILDSTDERR: ^~~~~ BUILDSTDERR: OutData.c:3213:23: warning: unused variable 'size1' [-Wunused-variable] BUILDSTDERR: int al,L0,Mul0,M0,p,size1,size2; BUILDSTDERR: ^~~~~ BUILDSTDERR: OutData.c:3213:21: warning: unused variable 'p' [-Wunused-variable] BUILDSTDERR: int al,L0,Mul0,M0,p,size1,size2; BUILDSTDERR: ^ BUILDSTDERR: OutData.c:3213:18: warning: unused variable 'M0' [-Wunused-variable] BUILDSTDERR: int al,L0,Mul0,M0,p,size1,size2; BUILDSTDERR: ^~ BUILDSTDERR: OutData.c:3213:13: warning: unused variable 'Mul0' [-Wunused-variable] BUILDSTDERR: int al,L0,Mul0,M0,p,size1,size2; BUILDSTDERR: ^~~~ BUILDSTDERR: OutData.c:3213:10: warning: unused variable 'L0' [-Wunused-variable] BUILDSTDERR: int al,L0,Mul0,M0,p,size1,size2; BUILDSTDERR: ^~ BUILDSTDERR: OutData.c:3213:7: warning: unused variable 'al' [-Wunused-variable] BUILDSTDERR: int al,L0,Mul0,M0,p,size1,size2; BUILDSTDERR: ^~ BUILDSTDERR: In file included from OutData.c:23: BUILDSTDERR: OutData.c: At top level: BUILDSTDERR: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined BUILDSTDERR: inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); BUILDSTDERR: ^~~~~~~~~~~~~~~~ BUILDSTDERR: OutData.c: In function 'OutData': BUILDSTDERR: OutData.c:173:9: warning: ignoring return value of 'system', declared with attribute warn_unused_result [-Wunused-result] BUILDSTDERR: system(operate); BUILDSTDERR: ^~~~~~~~~~~~~~~ BUILDSTDERR: OutData.c:185:7: warning: ignoring return value of 'system', declared with attribute warn_unused_result [-Wunused-result] BUILDSTDERR: system(operate); BUILDSTDERR: ^~~~~~~~~~~~~~~ BUILDSTDERR: OutData.c: In function 'Print_CubeData': BUILDSTDERR: OutData.c:2262:5: warning: ignoring return value of 'system', declared with attribute warn_unused_result [-Wunused-result] BUILDSTDERR: system(operate); BUILDSTDERR: ^~~~~~~~~~~~~~~ BUILDSTDERR: OutData.c:2268:7: warning: ignoring return value of 'system', declared with attribute warn_unused_result [-Wunused-result] BUILDSTDERR: system(operate); BUILDSTDERR: ^~~~~~~~~~~~~~~ BUILDSTDERR: OutData.c: In function 'Print_VectorData': BUILDSTDERR: OutData.c:2433:5: warning: ignoring return value of 'system', declared with attribute warn_unused_result [-Wunused-result] BUILDSTDERR: system(operate); BUILDSTDERR: ^~~~~~~~~~~~~~~ BUILDSTDERR: OutData.c:2439:7: warning: ignoring return value of 'system', declared with attribute warn_unused_result [-Wunused-result] BUILDSTDERR: system(operate); BUILDSTDERR: ^~~~~~~~~~~~~~~ BUILDSTDERR: At top level: BUILDSTDERR: OutData.c:937:13: warning: 'out_atomxsf' defined but not used [-Wunused-function] BUILDSTDERR: static void out_atomxsf() BUILDSTDERR: ^~~~~~~~~~~ BUILDSTDERR: In file included from OutData.c:23: BUILDSTDERR: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] BUILDSTDERR: static int NBLK=128; BUILDSTDERR: ^~~~ BUILDSTDERR: In file included from OutData.c:23: BUILDSTDERR: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] BUILDSTDERR: static int fundamentalNum[4]={2,3,5,7}; BUILDSTDERR: ^~~~~~~~~~~~~~ BUILDSTDERR: openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] BUILDSTDERR: static int NfundamentalNum=4; BUILDSTDERR: ^~~~~~~~~~~~~~~ BUILDSTDERR: openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] BUILDSTDERR: static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ BUILDSTDERR: ^~~~~~~~~~~~~~ BUILDSTDERR: OutData.c: In function 'Print_CubeData': BUILDSTDERR: OutData.c:2260:26: warning: '%s' directive writing up to 499 bytes into a region of size 296 [-Wformat-overflow=] BUILDSTDERR: sprintf(operate,"cat %s%s%s0 > %s%s%s", BUILDSTDERR: ^~ BUILDSTDERR: filepath,filename,fext,filepath,filename,fext); BUILDSTDERR: ~~~~~~~~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from OutData.c:15: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output 9 or more bytes (assuming 2005) into a destination of size 300 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: OutData.c:2265:28: warning: '%s' directive writing up to 499 bytes into a region of size 296 [-Wformat-overflow=] BUILDSTDERR: sprintf(operate,"cat %s%s%s%i >> %s%s%s", BUILDSTDERR: ^~ BUILDSTDERR: filepath,filename,fext,ID, BUILDSTDERR: ~~~~~~~~ BUILDSTDERR: OutData.c:2265:23: note: directive argument in the range [1, 2147483647] BUILDSTDERR: sprintf(operate,"cat %s%s%s%i >> %s%s%s", BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from OutData.c:15: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output 10 or more bytes (assuming 2015) into a destination of size 300 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: OutData.c:2309:24: warning: '%s' directive writing up to 499 bytes into a region of size 300 [-Wformat-overflow=] BUILDSTDERR: sprintf(operate,"%s%s%s%i",filepath,filename,fext,ID); BUILDSTDERR: ^~ ~~~~~~~~ BUILDSTDERR: OutData.c:2309:23: note: directive argument in the range [0, 2147483647] BUILDSTDERR: sprintf(operate,"%s%s%s%i",filepath,filename,fext,ID); BUILDSTDERR: ^~~~~~~~~~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from OutData.c:15: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output 2 or more bytes (assuming 1009) into a destination of size 300 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: OutData.c: In function 'out_density': BUILDSTDERR: OutData.c:232:20: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] BUILDSTDERR: sprintf(fname,"%s%s%s%i",filepath,filename,file11,myid); BUILDSTDERR: ^~ ~~~~~~~~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from OutData.c:15: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 2 and 1509 bytes into a destination of size 500 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: OutData.c:254:20: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] BUILDSTDERR: sprintf(fname,"%s%s%s%i",filepath,filename,file1,myid); BUILDSTDERR: ^~ ~~~~~~~~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from OutData.c:15: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 2 and 1509 bytes into a destination of size 500 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: OutData.c:283:22: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] BUILDSTDERR: sprintf(fname,"%s%s%s%i",filepath,filename,file2,myid); BUILDSTDERR: ^~ ~~~~~~~~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from OutData.c:15: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 2 and 1509 bytes into a destination of size 500 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: OutData.c:298:22: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] BUILDSTDERR: sprintf(fname,"%s%s%s%i",filepath,filename,file3,myid); BUILDSTDERR: ^~ ~~~~~~~~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from OutData.c:15: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 2 and 1509 bytes into a destination of size 500 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: OutData.c:313:22: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] BUILDSTDERR: sprintf(fname,"%s%s%s%i",filepath,filename,file4,myid); BUILDSTDERR: ^~ ~~~~~~~~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from OutData.c:15: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 2 and 1509 bytes into a destination of size 500 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: OutData.c:333:22: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] BUILDSTDERR: sprintf(fname,"%s%s%s%i",filepath,filename,file10,myid); BUILDSTDERR: ^~ ~~~~~~~~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from OutData.c:15: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 2 and 1509 bytes into a destination of size 500 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: OutData.c:2431:26: warning: '%s' directive writing up to 499 bytes into a region of size 296 [-Wformat-overflow=] BUILDSTDERR: sprintf(operate,"cat %s%s%s0 > %s%s%s", BUILDSTDERR: ^~ BUILDSTDERR: filepath,filename,fext,filepath,filename,fext); BUILDSTDERR: ~~~~~~~~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from OutData.c:15: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 9 and 3003 bytes into a destination of size 300 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: OutData.c:2436:28: warning: '%s' directive writing up to 499 bytes into a region of size 296 [-Wformat-overflow=] BUILDSTDERR: sprintf(operate,"cat %s%s%s%i >> %s%s%s", BUILDSTDERR: ^~ BUILDSTDERR: filepath,filename,fext,ID, BUILDSTDERR: ~~~~~~~~ BUILDSTDERR: OutData.c:2436:23: note: directive argument in the range [1, 2147483647] BUILDSTDERR: sprintf(operate,"cat %s%s%s%i >> %s%s%s", BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from OutData.c:15: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 10 and 3013 bytes into a destination of size 300 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: OutData.c:2444:24: warning: '%s' directive writing up to 499 bytes into a region of size 300 [-Wformat-overflow=] BUILDSTDERR: sprintf(operate,"%s%s%s%i",filepath,filename,fext,ID); BUILDSTDERR: ^~ ~~~~~~~~ BUILDSTDERR: OutData.c:2444:23: note: directive argument in the range [0, 2147483647] BUILDSTDERR: sprintf(operate,"%s%s%s%i",filepath,filename,fext,ID); BUILDSTDERR: ^~~~~~~~~~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from OutData.c:15: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 2 and 1508 bytes into a destination of size 300 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: OutData.c:350:24: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] BUILDSTDERR: sprintf(fname,"%s%s%s",filepath,filename,file9); BUILDSTDERR: ^~ ~~~~~~~~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from OutData.c:15: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 1 and 1498 bytes into a destination of size 500 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: OutData.c:394:24: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] BUILDSTDERR: sprintf(fname,"%s%s%s",filepath,filename,file12); BUILDSTDERR: ^~ ~~~~~~~~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from OutData.c:15: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 1 and 1498 bytes into a destination of size 500 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: OutData.c: In function 'out_OrbOpt': BUILDSTDERR: OutData.c:2489:21: warning: '/PAO/' directive writing 5 bytes into a region of size between 1 and 500 [-Wformat-overflow=] BUILDSTDERR: sprintf(DirPAO,"%s/PAO/",DFT_DATA_PATH); BUILDSTDERR: ^~~~~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from OutData.c:15: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 6 and 505 bytes into a destination of size 500 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: OutData.c:2833:30: warning: '%i' directive writing between 1 and 11 bytes into a region of size between 0 and 499 [-Wformat-overflow=] BUILDSTDERR: sprintf(fname2,"%s%s_%i%s",filepath,SpeName[wan],Gc_AN,ExtPAO); BUILDSTDERR: ^~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from OutData.c:15: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output 3 or more bytes (assuming 1001) into a destination of size 500 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -Dnosse -fopenmp -I./liberi-091216/source -c OutData_Binary.c BUILDSTDERR: OutData_Binary.c: In function 'OutData_Binary': BUILDSTDERR: OutData_Binary.c:59:8: warning: unused variable 'buf2' [-Wunused-variable] BUILDSTDERR: char buf2[fp_bsize]; /* setvbuf */ BUILDSTDERR: ^~~~ BUILDSTDERR: OutData_Binary.c:58:8: warning: unused variable 'buf1' [-Wunused-variable] BUILDSTDERR: char buf1[fp_bsize]; /* setvbuf */ BUILDSTDERR: ^~~~ BUILDSTDERR: OutData_Binary.c:57:8: warning: unused variable 'buf' [-Wunused-variable] BUILDSTDERR: char buf[fp_bsize]; /* setvbuf */ BUILDSTDERR: ^~~ BUILDSTDERR: OutData_Binary.c: In function 'out_density': BUILDSTDERR: OutData_Binary.c:202:21: warning: unused variable 'ID' [-Wunused-variable] BUILDSTDERR: int numprocs,myid,ID,digit; BUILDSTDERR: ^~ BUILDSTDERR: OutData_Binary.c:201:8: warning: unused variable 'buf' [-Wunused-variable] BUILDSTDERR: char buf[fp_bsize]; /* setvbuf */ BUILDSTDERR: ^~~ BUILDSTDERR: OutData_Binary.c:190:35: warning: unused variable 'zmax' [-Wunused-variable] BUILDSTDERR: double xmin,ymin,zmin,xmax,ymax,zmax; BUILDSTDERR: ^~~~ BUILDSTDERR: OutData_Binary.c:190:30: warning: unused variable 'ymax' [-Wunused-variable] BUILDSTDERR: double xmin,ymin,zmin,xmax,ymax,zmax; BUILDSTDERR: ^~~~ BUILDSTDERR: OutData_Binary.c:190:25: warning: unused variable 'xmax' [-Wunused-variable] BUILDSTDERR: double xmin,ymin,zmin,xmax,ymax,zmax; BUILDSTDERR: ^~~~ BUILDSTDERR: OutData_Binary.c:190:20: warning: unused variable 'zmin' [-Wunused-variable] BUILDSTDERR: double xmin,ymin,zmin,xmax,ymax,zmax; BUILDSTDERR: ^~~~ BUILDSTDERR: OutData_Binary.c:190:15: warning: unused variable 'ymin' [-Wunused-variable] BUILDSTDERR: double xmin,ymin,zmin,xmax,ymax,zmax; BUILDSTDERR: ^~~~ BUILDSTDERR: OutData_Binary.c:190:10: warning: unused variable 'xmin' [-Wunused-variable] BUILDSTDERR: double xmin,ymin,zmin,xmax,ymax,zmax; BUILDSTDERR: ^~~~ BUILDSTDERR: OutData_Binary.c:188:14: warning: unused variable 'z' [-Wunused-variable] BUILDSTDERR: double x,y,z,vx,vy,vz; BUILDSTDERR: ^ BUILDSTDERR: OutData_Binary.c:188:12: warning: unused variable 'y' [-Wunused-variable] BUILDSTDERR: double x,y,z,vx,vy,vz; BUILDSTDERR: ^ BUILDSTDERR: OutData_Binary.c:188:10: warning: unused variable 'x' [-Wunused-variable] BUILDSTDERR: double x,y,z,vx,vy,vz; BUILDSTDERR: ^ BUILDSTDERR: OutData_Binary.c:186:33: warning: unused variable 'k' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k; BUILDSTDERR: ^ BUILDSTDERR: OutData_Binary.c:186:26: warning: unused variable 'GN' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k; BUILDSTDERR: ^~ BUILDSTDERR: OutData_Binary.c:186:23: warning: unused variable 'i3' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k; BUILDSTDERR: ^~ BUILDSTDERR: OutData_Binary.c:186:20: warning: unused variable 'i2' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k; BUILDSTDERR: ^~ BUILDSTDERR: OutData_Binary.c:186:17: warning: unused variable 'i1' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k; BUILDSTDERR: ^~ BUILDSTDERR: OutData_Binary.c:186:13: warning: unused variable 'spe' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k; BUILDSTDERR: ^~~ BUILDSTDERR: OutData_Binary.c: In function 'out_Vhart': BUILDSTDERR: OutData_Binary.c:462:21: warning: unused variable 'ID' [-Wunused-variable] BUILDSTDERR: int numprocs,myid,ID; BUILDSTDERR: ^~ BUILDSTDERR: OutData_Binary.c:461:8: warning: unused variable 'buf' [-Wunused-variable] BUILDSTDERR: char buf[fp_bsize]; /* setvbuf */ BUILDSTDERR: ^~~ BUILDSTDERR: OutData_Binary.c:457:33: warning: unused variable 'k' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k,digit; BUILDSTDERR: ^ BUILDSTDERR: OutData_Binary.c:457:31: warning: unused variable 'j' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k,digit; BUILDSTDERR: ^ BUILDSTDERR: OutData_Binary.c:457:29: warning: unused variable 'i' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k,digit; BUILDSTDERR: ^ BUILDSTDERR: OutData_Binary.c:457:26: warning: unused variable 'GN' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k,digit; BUILDSTDERR: ^~ BUILDSTDERR: OutData_Binary.c:457:23: warning: unused variable 'i3' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k,digit; BUILDSTDERR: ^~ BUILDSTDERR: OutData_Binary.c:457:20: warning: unused variable 'i2' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k,digit; BUILDSTDERR: ^~ BUILDSTDERR: OutData_Binary.c:457:17: warning: unused variable 'i1' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k,digit; BUILDSTDERR: ^~ BUILDSTDERR: OutData_Binary.c:457:13: warning: unused variable 'spe' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k,digit; BUILDSTDERR: ^~~ BUILDSTDERR: OutData_Binary.c:457:7: warning: unused variable 'ct_AN' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k,digit; BUILDSTDERR: ^~~~~ BUILDSTDERR: OutData_Binary.c: In function 'out_Vna': BUILDSTDERR: OutData_Binary.c:501:21: warning: unused variable 'ID' [-Wunused-variable] BUILDSTDERR: int numprocs,myid,ID,digit; BUILDSTDERR: ^~ BUILDSTDERR: OutData_Binary.c:500:8: warning: unused variable 'buf' [-Wunused-variable] BUILDSTDERR: char buf[fp_bsize]; /* setvbuf */ BUILDSTDERR: ^~~ BUILDSTDERR: OutData_Binary.c:496:33: warning: unused variable 'k' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k; BUILDSTDERR: ^ BUILDSTDERR: OutData_Binary.c:496:31: warning: unused variable 'j' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k; BUILDSTDERR: ^ BUILDSTDERR: OutData_Binary.c:496:29: warning: unused variable 'i' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k; BUILDSTDERR: ^ BUILDSTDERR: OutData_Binary.c:496:26: warning: unused variable 'GN' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k; BUILDSTDERR: ^~ BUILDSTDERR: OutData_Binary.c:496:23: warning: unused variable 'i3' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k; BUILDSTDERR: ^~ BUILDSTDERR: OutData_Binary.c:496:20: warning: unused variable 'i2' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k; BUILDSTDERR: ^~ BUILDSTDERR: OutData_Binary.c:496:17: warning: unused variable 'i1' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k; BUILDSTDERR: ^~ BUILDSTDERR: OutData_Binary.c:496:13: warning: unused variable 'spe' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k; BUILDSTDERR: ^~~ BUILDSTDERR: OutData_Binary.c:496:7: warning: unused variable 'ct_AN' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k; BUILDSTDERR: ^~~~~ BUILDSTDERR: OutData_Binary.c: In function 'out_Vxc': BUILDSTDERR: OutData_Binary.c:544:8: warning: unused variable 'buf' [-Wunused-variable] BUILDSTDERR: char buf[fp_bsize]; /* setvbuf */ BUILDSTDERR: ^~~ BUILDSTDERR: OutData_Binary.c:536:26: warning: unused variable 'GN' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k; BUILDSTDERR: ^~ BUILDSTDERR: OutData_Binary.c:536:23: warning: unused variable 'i3' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k; BUILDSTDERR: ^~ BUILDSTDERR: OutData_Binary.c:536:20: warning: unused variable 'i2' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k; BUILDSTDERR: ^~ BUILDSTDERR: OutData_Binary.c:536:17: warning: unused variable 'i1' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k; BUILDSTDERR: ^~ BUILDSTDERR: OutData_Binary.c:536:13: warning: unused variable 'spe' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k; BUILDSTDERR: ^~~ BUILDSTDERR: OutData_Binary.c:536:7: warning: unused variable 'ct_AN' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k; BUILDSTDERR: ^~~~~ BUILDSTDERR: OutData_Binary.c: In function 'out_Veff': BUILDSTDERR: OutData_Binary.c:723:8: warning: unused variable 'buf' [-Wunused-variable] BUILDSTDERR: char buf[fp_bsize]; /* setvbuf */ BUILDSTDERR: ^~~ BUILDSTDERR: OutData_Binary.c:714:26: warning: unused variable 'GN' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k,digit; BUILDSTDERR: ^~ BUILDSTDERR: OutData_Binary.c:714:23: warning: unused variable 'i3' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k,digit; BUILDSTDERR: ^~ BUILDSTDERR: OutData_Binary.c:714:20: warning: unused variable 'i2' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k,digit; BUILDSTDERR: ^~ BUILDSTDERR: OutData_Binary.c:714:17: warning: unused variable 'i1' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k,digit; BUILDSTDERR: ^~ BUILDSTDERR: OutData_Binary.c:714:13: warning: unused variable 'spe' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k,digit; BUILDSTDERR: ^~~ BUILDSTDERR: OutData_Binary.c:714:7: warning: unused variable 'ct_AN' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k,digit; BUILDSTDERR: ^~~~~ BUILDSTDERR: OutData_Binary.c: In function 'out_grid': BUILDSTDERR: OutData_Binary.c:894:8: warning: unused variable 'buf' [-Wunused-variable] BUILDSTDERR: char buf[fp_bsize]; /* setvbuf */ BUILDSTDERR: ^~~ BUILDSTDERR: OutData_Binary.c:891:21: warning: unused variable 'ID' [-Wunused-variable] BUILDSTDERR: int numprocs,myid,ID; BUILDSTDERR: ^~ BUILDSTDERR: OutData_Binary.c:889:7: warning: unused variable 'N' [-Wunused-variable] BUILDSTDERR: int N,n1,n2,n3,i; BUILDSTDERR: ^ BUILDSTDERR: OutData_Binary.c: In function 'out_atomxyz': BUILDSTDERR: OutData_Binary.c:964:21: warning: unused variable 'ID' [-Wunused-variable] BUILDSTDERR: int numprocs,myid,ID; BUILDSTDERR: ^~ BUILDSTDERR: OutData_Binary.c:962:8: warning: unused variable 'buf' [-Wunused-variable] BUILDSTDERR: char buf[fp_bsize]; /* setvbuf */ BUILDSTDERR: ^~~ BUILDSTDERR: OutData_Binary.c:960:26: warning: unused variable 'GN' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k; BUILDSTDERR: ^~ BUILDSTDERR: OutData_Binary.c:960:23: warning: unused variable 'i3' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k; BUILDSTDERR: ^~ BUILDSTDERR: OutData_Binary.c:960:20: warning: unused variable 'i2' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k; BUILDSTDERR: ^~ BUILDSTDERR: OutData_Binary.c:960:17: warning: unused variable 'i1' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k; BUILDSTDERR: ^~ BUILDSTDERR: OutData_Binary.c:960:13: warning: unused variable 'spe' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k; BUILDSTDERR: ^~~ BUILDSTDERR: OutData_Binary.c:960:7: warning: unused variable 'ct_AN' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k; BUILDSTDERR: ^~~~~ BUILDSTDERR: OutData_Binary.c: In function 'out_atomxsf': BUILDSTDERR: OutData_Binary.c:1008:21: warning: unused variable 'ID' [-Wunused-variable] BUILDSTDERR: int numprocs,myid,ID; BUILDSTDERR: ^~ BUILDSTDERR: OutData_Binary.c:1006:8: warning: unused variable 'buf' [-Wunused-variable] BUILDSTDERR: char buf[fp_bsize]; /* setvbuf */ BUILDSTDERR: ^~~ BUILDSTDERR: OutData_Binary.c:1004:31: warning: unused variable 'j' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k; BUILDSTDERR: ^ BUILDSTDERR: OutData_Binary.c:1004:26: warning: unused variable 'GN' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k; BUILDSTDERR: ^~ BUILDSTDERR: OutData_Binary.c:1004:23: warning: unused variable 'i3' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k; BUILDSTDERR: ^~ BUILDSTDERR: OutData_Binary.c:1004:20: warning: unused variable 'i2' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k; BUILDSTDERR: ^~ BUILDSTDERR: OutData_Binary.c:1004:17: warning: unused variable 'i1' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k; BUILDSTDERR: ^~ BUILDSTDERR: OutData_Binary.c:1004:13: warning: unused variable 'spe' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k; BUILDSTDERR: ^~~ BUILDSTDERR: OutData_Binary.c:1004:7: warning: unused variable 'ct_AN' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k; BUILDSTDERR: ^~~~~ BUILDSTDERR: OutData_Binary.c: In function 'out_coordinates_bulk': BUILDSTDERR: OutData_Binary.c:1060:21: warning: unused variable 'ID' [-Wunused-variable] BUILDSTDERR: int numprocs,myid,ID; BUILDSTDERR: ^~ BUILDSTDERR: OutData_Binary.c:1058:8: warning: unused variable 'buf' [-Wunused-variable] BUILDSTDERR: char buf[fp_bsize]; /* setvbuf */ BUILDSTDERR: ^~~ BUILDSTDERR: OutData_Binary.c: In function 'out_Cluster_MO': BUILDSTDERR: OutData_Binary.c:1125:21: warning: unused variable 'ID' [-Wunused-variable] BUILDSTDERR: int numprocs,myid,ID; BUILDSTDERR: ^~ BUILDSTDERR: OutData_Binary.c:1123:8: warning: unused variable 'buf' [-Wunused-variable] BUILDSTDERR: char buf[fp_bsize]; /* setvbuf */ BUILDSTDERR: ^~~ BUILDSTDERR: OutData_Binary.c:1119:28: warning: unused variable 'i3' [-Wunused-variable] BUILDSTDERR: int orbit,GN,spe,i,i1,i2,i3,so; BUILDSTDERR: ^~ BUILDSTDERR: OutData_Binary.c:1119:25: warning: unused variable 'i2' [-Wunused-variable] BUILDSTDERR: int orbit,GN,spe,i,i1,i2,i3,so; BUILDSTDERR: ^~ BUILDSTDERR: OutData_Binary.c:1119:22: warning: unused variable 'i1' [-Wunused-variable] BUILDSTDERR: int orbit,GN,spe,i,i1,i2,i3,so; BUILDSTDERR: ^~ BUILDSTDERR: OutData_Binary.c:1119:16: warning: unused variable 'spe' [-Wunused-variable] BUILDSTDERR: int orbit,GN,spe,i,i1,i2,i3,so; BUILDSTDERR: ^~~ BUILDSTDERR: OutData_Binary.c: In function 'out_Cluster_NC_MO': BUILDSTDERR: OutData_Binary.c:1304:21: warning: unused variable 'ID' [-Wunused-variable] BUILDSTDERR: int numprocs,myid,ID; BUILDSTDERR: ^~ BUILDSTDERR: OutData_Binary.c:1302:8: warning: unused variable 'buf' [-Wunused-variable] BUILDSTDERR: char buf[fp_bsize]; /* setvbuf */ BUILDSTDERR: ^~~ BUILDSTDERR: OutData_Binary.c:1298:28: warning: unused variable 'i3' [-Wunused-variable] BUILDSTDERR: int orbit,GN,spe,i,i1,i2,i3; BUILDSTDERR: ^~ BUILDSTDERR: OutData_Binary.c:1298:25: warning: unused variable 'i2' [-Wunused-variable] BUILDSTDERR: int orbit,GN,spe,i,i1,i2,i3; BUILDSTDERR: ^~ BUILDSTDERR: OutData_Binary.c:1298:22: warning: unused variable 'i1' [-Wunused-variable] BUILDSTDERR: int orbit,GN,spe,i,i1,i2,i3; BUILDSTDERR: ^~ BUILDSTDERR: OutData_Binary.c:1298:16: warning: unused variable 'spe' [-Wunused-variable] BUILDSTDERR: int orbit,GN,spe,i,i1,i2,i3; BUILDSTDERR: ^~~ BUILDSTDERR: OutData_Binary.c: In function 'out_Bulk_MO': BUILDSTDERR: OutData_Binary.c:1511:21: warning: unused variable 'ID' [-Wunused-variable] BUILDSTDERR: int numprocs,myid,ID; BUILDSTDERR: ^~ BUILDSTDERR: OutData_Binary.c:1509:8: warning: unused variable 'buf' [-Wunused-variable] BUILDSTDERR: char buf[fp_bsize]; /* setvbuf */ BUILDSTDERR: ^~~ BUILDSTDERR: OutData_Binary.c:1502:30: warning: unused variable 'i3' [-Wunused-variable] BUILDSTDERR: int orbit,GN,spe,i,j,i1,i2,i3,spinmax; BUILDSTDERR: ^~ BUILDSTDERR: OutData_Binary.c:1502:27: warning: unused variable 'i2' [-Wunused-variable] BUILDSTDERR: int orbit,GN,spe,i,j,i1,i2,i3,spinmax; BUILDSTDERR: ^~ BUILDSTDERR: OutData_Binary.c:1502:24: warning: unused variable 'i1' [-Wunused-variable] BUILDSTDERR: int orbit,GN,spe,i,j,i1,i2,i3,spinmax; BUILDSTDERR: ^~ BUILDSTDERR: OutData_Binary.c:1502:22: warning: unused variable 'j' [-Wunused-variable] BUILDSTDERR: int orbit,GN,spe,i,j,i1,i2,i3,spinmax; BUILDSTDERR: ^ BUILDSTDERR: OutData_Binary.c:1502:16: warning: unused variable 'spe' [-Wunused-variable] BUILDSTDERR: int orbit,GN,spe,i,j,i1,i2,i3,spinmax; BUILDSTDERR: ^~~ BUILDSTDERR: OutData_Binary.c:1501:28: warning: unused variable 'Nh' [-Wunused-variable] BUILDSTDERR: int NO1,l1,l2,l3,Nog,RnG,Nh,Rn; BUILDSTDERR: ^~ BUILDSTDERR: OutData_Binary.c:1501:24: warning: unused variable 'RnG' [-Wunused-variable] BUILDSTDERR: int NO1,l1,l2,l3,Nog,RnG,Nh,Rn; BUILDSTDERR: ^~~ BUILDSTDERR: OutData_Binary.c:1501:20: warning: unused variable 'Nog' [-Wunused-variable] BUILDSTDERR: int NO1,l1,l2,l3,Nog,RnG,Nh,Rn; BUILDSTDERR: ^~~ BUILDSTDERR: OutData_Binary.c:1501:7: warning: unused variable 'NO1' [-Wunused-variable] BUILDSTDERR: int NO1,l1,l2,l3,Nog,RnG,Nh,Rn; BUILDSTDERR: ^~~ BUILDSTDERR: OutData_Binary.c:1500:34: warning: unused variable 'Hwan' [-Wunused-variable] BUILDSTDERR: int kloop,Mh_AN,h_AN,Gh_AN,Rnh,Hwan; BUILDSTDERR: ^~~~ BUILDSTDERR: OutData_Binary.c:1500:30: warning: unused variable 'Rnh' [-Wunused-variable] BUILDSTDERR: int kloop,Mh_AN,h_AN,Gh_AN,Rnh,Hwan; BUILDSTDERR: ^~~ BUILDSTDERR: OutData_Binary.c:1500:24: warning: unused variable 'Gh_AN' [-Wunused-variable] BUILDSTDERR: int kloop,Mh_AN,h_AN,Gh_AN,Rnh,Hwan; BUILDSTDERR: ^~~~~ BUILDSTDERR: OutData_Binary.c:1500:19: warning: unused variable 'h_AN' [-Wunused-variable] BUILDSTDERR: int kloop,Mh_AN,h_AN,Gh_AN,Rnh,Hwan; BUILDSTDERR: ^~~~ BUILDSTDERR: OutData_Binary.c:1500:13: warning: unused variable 'Mh_AN' [-Wunused-variable] BUILDSTDERR: int kloop,Mh_AN,h_AN,Gh_AN,Rnh,Hwan; BUILDSTDERR: ^~~~~ BUILDSTDERR: OutData_Binary.c: In function 'Print_CubeData': BUILDSTDERR: OutData_Binary.c:1860:3: warning: implicit declaration of function 'fsync' [-Wimplicit-function-declaration] BUILDSTDERR: fsync(fd); BUILDSTDERR: ^~~~~ BUILDSTDERR: OutData_Binary.c:1809:33: warning: unused variable 'cmd' [-Wunused-variable] BUILDSTDERR: int myid,numprocs,ID,BN_AB,n3,cmd,digit,fd,c; BUILDSTDERR: ^~~ BUILDSTDERR: OutData_Binary.c:1809:30: warning: unused variable 'n3' [-Wunused-variable] BUILDSTDERR: int myid,numprocs,ID,BN_AB,n3,cmd,digit,fd,c; BUILDSTDERR: ^~ BUILDSTDERR: OutData_Binary.c: In function 'Print_VectorData': BUILDSTDERR: OutData_Binary.c:1936:15: warning: unused variable 'request' [-Wunused-variable] BUILDSTDERR: MPI_Request request; BUILDSTDERR: ^~~~~~~ BUILDSTDERR: OutData_Binary.c:1935:14: warning: unused variable 'stat' [-Wunused-variable] BUILDSTDERR: MPI_Status stat; BUILDSTDERR: ^~~~ BUILDSTDERR: OutData_Binary.c:1923:19: warning: unused variable 'i3' [-Wunused-variable] BUILDSTDERR: int i,j,k,i1,i2,i3,n,c,GridNum; BUILDSTDERR: ^~ BUILDSTDERR: OutData_Binary.c:1923:16: warning: unused variable 'i2' [-Wunused-variable] BUILDSTDERR: int i,j,k,i1,i2,i3,n,c,GridNum; BUILDSTDERR: ^~ BUILDSTDERR: OutData_Binary.c:1923:13: warning: unused variable 'i1' [-Wunused-variable] BUILDSTDERR: int i,j,k,i1,i2,i3,n,c,GridNum; BUILDSTDERR: ^~ BUILDSTDERR: OutData_Binary.c: In function 'out_Partial_Charge_Density': BUILDSTDERR: OutData_Binary.c:2692:21: warning: unused variable 'ID' [-Wunused-variable] BUILDSTDERR: int numprocs,myid,ID; BUILDSTDERR: ^~ BUILDSTDERR: OutData_Binary.c:2691:8: warning: unused variable 'buf' [-Wunused-variable] BUILDSTDERR: char buf[fp_bsize]; /* setvbuf */ BUILDSTDERR: ^~~ BUILDSTDERR: OutData_Binary.c:2685:35: warning: unused variable 'zmax' [-Wunused-variable] BUILDSTDERR: double xmin,ymin,zmin,xmax,ymax,zmax; BUILDSTDERR: ^~~~ BUILDSTDERR: OutData_Binary.c:2685:30: warning: unused variable 'ymax' [-Wunused-variable] BUILDSTDERR: double xmin,ymin,zmin,xmax,ymax,zmax; BUILDSTDERR: ^~~~ BUILDSTDERR: OutData_Binary.c:2685:25: warning: unused variable 'xmax' [-Wunused-variable] BUILDSTDERR: double xmin,ymin,zmin,xmax,ymax,zmax; BUILDSTDERR: ^~~~ BUILDSTDERR: OutData_Binary.c:2685:20: warning: unused variable 'zmin' [-Wunused-variable] BUILDSTDERR: double xmin,ymin,zmin,xmax,ymax,zmax; BUILDSTDERR: ^~~~ BUILDSTDERR: OutData_Binary.c:2685:15: warning: unused variable 'ymin' [-Wunused-variable] BUILDSTDERR: double xmin,ymin,zmin,xmax,ymax,zmax; BUILDSTDERR: ^~~~ BUILDSTDERR: OutData_Binary.c:2685:10: warning: unused variable 'xmin' [-Wunused-variable] BUILDSTDERR: double xmin,ymin,zmin,xmax,ymax,zmax; BUILDSTDERR: ^~~~ BUILDSTDERR: OutData_Binary.c:2684:25: warning: unused variable 'oden' [-Wunused-variable] BUILDSTDERR: double phi,theta,sden,oden; BUILDSTDERR: ^~~~ BUILDSTDERR: OutData_Binary.c:2684:20: warning: unused variable 'sden' [-Wunused-variable] BUILDSTDERR: double phi,theta,sden,oden; BUILDSTDERR: ^~~~ BUILDSTDERR: OutData_Binary.c:2684:14: warning: unused variable 'theta' [-Wunused-variable] BUILDSTDERR: double phi,theta,sden,oden; BUILDSTDERR: ^~~~~ BUILDSTDERR: OutData_Binary.c:2684:10: warning: unused variable 'phi' [-Wunused-variable] BUILDSTDERR: double phi,theta,sden,oden; BUILDSTDERR: ^~~ BUILDSTDERR: OutData_Binary.c:2683:22: warning: unused variable 'vz' [-Wunused-variable] BUILDSTDERR: double x,y,z,vx,vy,vz; BUILDSTDERR: ^~ BUILDSTDERR: OutData_Binary.c:2683:19: warning: unused variable 'vy' [-Wunused-variable] BUILDSTDERR: double x,y,z,vx,vy,vz; BUILDSTDERR: ^~ BUILDSTDERR: OutData_Binary.c:2683:16: warning: unused variable 'vx' [-Wunused-variable] BUILDSTDERR: double x,y,z,vx,vy,vz; BUILDSTDERR: ^~ BUILDSTDERR: OutData_Binary.c:2683:14: warning: unused variable 'z' [-Wunused-variable] BUILDSTDERR: double x,y,z,vx,vy,vz; BUILDSTDERR: ^ BUILDSTDERR: OutData_Binary.c:2683:12: warning: unused variable 'y' [-Wunused-variable] BUILDSTDERR: double x,y,z,vx,vy,vz; BUILDSTDERR: ^ BUILDSTDERR: OutData_Binary.c:2683:10: warning: unused variable 'x' [-Wunused-variable] BUILDSTDERR: double x,y,z,vx,vy,vz; BUILDSTDERR: ^ BUILDSTDERR: OutData_Binary.c:2681:33: warning: unused variable 'k' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k; BUILDSTDERR: ^ BUILDSTDERR: OutData_Binary.c:2681:31: warning: unused variable 'j' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k; BUILDSTDERR: ^ BUILDSTDERR: OutData_Binary.c:2681:29: warning: unused variable 'i' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k; BUILDSTDERR: ^ BUILDSTDERR: OutData_Binary.c:2681:26: warning: unused variable 'GN' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k; BUILDSTDERR: ^~ BUILDSTDERR: OutData_Binary.c:2681:23: warning: unused variable 'i3' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k; BUILDSTDERR: ^~ BUILDSTDERR: OutData_Binary.c:2681:20: warning: unused variable 'i2' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k; BUILDSTDERR: ^~ BUILDSTDERR: OutData_Binary.c:2681:17: warning: unused variable 'i1' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k; BUILDSTDERR: ^~ BUILDSTDERR: OutData_Binary.c:2681:13: warning: unused variable 'spe' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k; BUILDSTDERR: ^~~ BUILDSTDERR: OutData_Binary.c:2681:7: warning: unused variable 'ct_AN' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k; BUILDSTDERR: ^~~~~ BUILDSTDERR: OutData_Binary.c: In function 'Set_Partial_Density_Grid': BUILDSTDERR: OutData_Binary.c:2823:20: warning: variable 'Nprocs' set but not used [-Wunused-but-set-variable] BUILDSTDERR: int OMPID,Nthrds,Nprocs; BUILDSTDERR: ^~~~~~ BUILDSTDERR: OutData_Binary.c:2807:17: warning: unused variable 'TEtime' [-Wunused-variable] BUILDSTDERR: double TStime,TEtime; BUILDSTDERR: ^~~~~~ BUILDSTDERR: OutData_Binary.c:2807:10: warning: unused variable 'TStime' [-Wunused-variable] BUILDSTDERR: double TStime,TEtime; BUILDSTDERR: ^~~~~~ BUILDSTDERR: OutData_Binary.c:2806:16: warning: unused variable 'Cxyz' [-Wunused-variable] BUILDSTDERR: double x,y,z,Cxyz[4]; BUILDSTDERR: ^~~~ BUILDSTDERR: OutData_Binary.c:2806:14: warning: unused variable 'z' [-Wunused-variable] BUILDSTDERR: double x,y,z,Cxyz[4]; BUILDSTDERR: ^ BUILDSTDERR: OutData_Binary.c:2806:12: warning: unused variable 'y' [-Wunused-variable] BUILDSTDERR: double x,y,z,Cxyz[4]; BUILDSTDERR: ^ BUILDSTDERR: OutData_Binary.c:2806:10: warning: unused variable 'x' [-Wunused-variable] BUILDSTDERR: double x,y,z,Cxyz[4]; BUILDSTDERR: ^ BUILDSTDERR: OutData_Binary.c:2805:34: warning: unused variable 'theta' [-Wunused-variable] BUILDSTDERR: double Re11,Re22,Re12,Im12,phi,theta; BUILDSTDERR: ^~~~~ BUILDSTDERR: OutData_Binary.c:2805:30: warning: unused variable 'phi' [-Wunused-variable] BUILDSTDERR: double Re11,Re22,Re12,Im12,phi,theta; BUILDSTDERR: ^~~ BUILDSTDERR: OutData_Binary.c:2805:25: warning: unused variable 'Im12' [-Wunused-variable] BUILDSTDERR: double Re11,Re22,Re12,Im12,phi,theta; BUILDSTDERR: ^~~~ BUILDSTDERR: OutData_Binary.c:2805:20: warning: unused variable 'Re12' [-Wunused-variable] BUILDSTDERR: double Re11,Re22,Re12,Im12,phi,theta; BUILDSTDERR: ^~~~ BUILDSTDERR: OutData_Binary.c:2805:15: warning: unused variable 'Re22' [-Wunused-variable] BUILDSTDERR: double Re11,Re22,Re12,Im12,phi,theta; BUILDSTDERR: ^~~~ BUILDSTDERR: OutData_Binary.c:2805:10: warning: unused variable 'Re11' [-Wunused-variable] BUILDSTDERR: double Re11,Re22,Re12,Im12,phi,theta; BUILDSTDERR: ^~~~ BUILDSTDERR: OutData_Binary.c:2804:31: warning: unused variable 'cot' [-Wunused-variable] BUILDSTDERR: double d1,d2,d3,cop,sip,sit,cot; BUILDSTDERR: ^~~ BUILDSTDERR: OutData_Binary.c:2804:27: warning: unused variable 'sit' [-Wunused-variable] BUILDSTDERR: double d1,d2,d3,cop,sip,sit,cot; BUILDSTDERR: ^~~ BUILDSTDERR: OutData_Binary.c:2804:23: warning: unused variable 'sip' [-Wunused-variable] BUILDSTDERR: double d1,d2,d3,cop,sip,sit,cot; BUILDSTDERR: ^~~ BUILDSTDERR: OutData_Binary.c:2804:19: warning: unused variable 'cop' [-Wunused-variable] BUILDSTDERR: double d1,d2,d3,cop,sip,sit,cot; BUILDSTDERR: ^~~ BUILDSTDERR: OutData_Binary.c:2804:16: warning: unused variable 'd3' [-Wunused-variable] BUILDSTDERR: double d1,d2,d3,cop,sip,sit,cot; BUILDSTDERR: ^~ BUILDSTDERR: OutData_Binary.c:2804:13: warning: unused variable 'd2' [-Wunused-variable] BUILDSTDERR: double d1,d2,d3,cop,sip,sit,cot; BUILDSTDERR: ^~ BUILDSTDERR: OutData_Binary.c:2804:10: warning: unused variable 'd1' [-Wunused-variable] BUILDSTDERR: double d1,d2,d3,cop,sip,sit,cot; BUILDSTDERR: ^~ BUILDSTDERR: OutData_Binary.c:2800:32: warning: unused variable 'tot_den' [-Wunused-variable] BUILDSTDERR: double tmp0,tmp1,sk1,sk2,sk3,tot_den,sum; BUILDSTDERR: ^~~~~~~ BUILDSTDERR: OutData_Binary.c:2800:28: warning: unused variable 'sk3' [-Wunused-variable] BUILDSTDERR: double tmp0,tmp1,sk1,sk2,sk3,tot_den,sum; BUILDSTDERR: ^~~ BUILDSTDERR: OutData_Binary.c:2800:24: warning: unused variable 'sk2' [-Wunused-variable] BUILDSTDERR: double tmp0,tmp1,sk1,sk2,sk3,tot_den,sum; BUILDSTDERR: ^~~ BUILDSTDERR: OutData_Binary.c:2800:20: warning: unused variable 'sk1' [-Wunused-variable] BUILDSTDERR: double tmp0,tmp1,sk1,sk2,sk3,tot_den,sum; BUILDSTDERR: ^~~ BUILDSTDERR: OutData_Binary.c:2800:15: warning: unused variable 'tmp1' [-Wunused-variable] BUILDSTDERR: double tmp0,tmp1,sk1,sk2,sk3,tot_den,sum; BUILDSTDERR: ^~~~ BUILDSTDERR: OutData_Binary.c:2799:26: warning: unused variable 'GNc' [-Wunused-variable] BUILDSTDERR: unsigned long long int GNc,GN; BUILDSTDERR: ^~~ BUILDSTDERR: OutData_Binary.c:2796:18: warning: variable 'Rnh' set but not used [-Wunused-but-set-variable] BUILDSTDERR: int h_AN,Gh_AN,Rnh,spin,Nc,GRc,Nh,Nog; BUILDSTDERR: ^~~ BUILDSTDERR: OutData_Binary.c:2795:10: warning: unused variable 'time0' [-Wunused-variable] BUILDSTDERR: double time0; BUILDSTDERR: ^~~~~ BUILDSTDERR: OutData_Binary.c:2794:23: warning: unused variable 'top_num' [-Wunused-variable] BUILDSTDERR: int Max_Size,My_Max,top_num; BUILDSTDERR: ^~~~~~~ BUILDSTDERR: OutData_Binary.c:2794:16: warning: unused variable 'My_Max' [-Wunused-variable] BUILDSTDERR: int Max_Size,My_Max,top_num; BUILDSTDERR: ^~~~~~ BUILDSTDERR: OutData_Binary.c:2794:7: warning: unused variable 'Max_Size' [-Wunused-variable] BUILDSTDERR: int Max_Size,My_Max,top_num; BUILDSTDERR: ^~~~~~~~ BUILDSTDERR: OutData_Binary.c:2793:36: warning: unused variable 'n' [-Wunused-variable] BUILDSTDERR: int Cwan,NO0,NO1,Rn,N,Hwan,i,j,k,n; BUILDSTDERR: ^ BUILDSTDERR: OutData_Binary.c:2793:34: warning: unused variable 'k' [-Wunused-variable] BUILDSTDERR: int Cwan,NO0,NO1,Rn,N,Hwan,i,j,k,n; BUILDSTDERR: ^ BUILDSTDERR: OutData_Binary.c:2793:23: warning: unused variable 'N' [-Wunused-variable] BUILDSTDERR: int Cwan,NO0,NO1,Rn,N,Hwan,i,j,k,n; BUILDSTDERR: ^ BUILDSTDERR: OutData_Binary.c:2793:20: warning: unused variable 'Rn' [-Wunused-variable] BUILDSTDERR: int Cwan,NO0,NO1,Rn,N,Hwan,i,j,k,n; BUILDSTDERR: ^~ BUILDSTDERR: OutData_Binary.c:2792:22: warning: unused variable 'k3' [-Wunused-variable] BUILDSTDERR: int n1,n2,n3,k1,k2,k3,N3[4]; BUILDSTDERR: ^~ BUILDSTDERR: OutData_Binary.c:2792:19: warning: unused variable 'k2' [-Wunused-variable] BUILDSTDERR: int n1,n2,n3,k1,k2,k3,N3[4]; BUILDSTDERR: ^~ BUILDSTDERR: OutData_Binary.c:2792:16: warning: unused variable 'k1' [-Wunused-variable] BUILDSTDERR: int n1,n2,n3,k1,k2,k3,N3[4]; BUILDSTDERR: ^~ BUILDSTDERR: OutData_Binary.c:2792:13: warning: unused variable 'n3' [-Wunused-variable] BUILDSTDERR: int n1,n2,n3,k1,k2,k3,N3[4]; BUILDSTDERR: ^~ BUILDSTDERR: OutData_Binary.c:2792:10: warning: unused variable 'n2' [-Wunused-variable] BUILDSTDERR: int n1,n2,n3,k1,k2,k3,N3[4]; BUILDSTDERR: ^~ BUILDSTDERR: OutData_Binary.c:2792:7: warning: unused variable 'n1' [-Wunused-variable] BUILDSTDERR: int n1,n2,n3,k1,k2,k3,N3[4]; BUILDSTDERR: ^~ BUILDSTDERR: OutData_Binary.c:2791:25: warning: unused variable 'MN' [-Wunused-variable] BUILDSTDERR: int Gc_AN,Mc_AN,Mh_AN,MN; BUILDSTDERR: ^~ BUILDSTDERR: OutData_Binary.c:2790:29: warning: unused variable 'size2' [-Wunused-variable] BUILDSTDERR: int al,L0,Mul0,M0,p,size1,size2; BUILDSTDERR: ^~~~~ BUILDSTDERR: OutData_Binary.c:2790:23: warning: unused variable 'size1' [-Wunused-variable] BUILDSTDERR: int al,L0,Mul0,M0,p,size1,size2; BUILDSTDERR: ^~~~~ BUILDSTDERR: OutData_Binary.c:2790:21: warning: unused variable 'p' [-Wunused-variable] BUILDSTDERR: int al,L0,Mul0,M0,p,size1,size2; BUILDSTDERR: ^ BUILDSTDERR: OutData_Binary.c:2790:18: warning: unused variable 'M0' [-Wunused-variable] BUILDSTDERR: int al,L0,Mul0,M0,p,size1,size2; BUILDSTDERR: ^~ BUILDSTDERR: OutData_Binary.c:2790:13: warning: unused variable 'Mul0' [-Wunused-variable] BUILDSTDERR: int al,L0,Mul0,M0,p,size1,size2; BUILDSTDERR: ^~~~ BUILDSTDERR: OutData_Binary.c:2790:10: warning: unused variable 'L0' [-Wunused-variable] BUILDSTDERR: int al,L0,Mul0,M0,p,size1,size2; BUILDSTDERR: ^~ BUILDSTDERR: OutData_Binary.c:2790:7: warning: unused variable 'al' [-Wunused-variable] BUILDSTDERR: int al,L0,Mul0,M0,p,size1,size2; BUILDSTDERR: ^~ BUILDSTDERR: In file included from OutData_Binary.c:20: BUILDSTDERR: OutData_Binary.c: At top level: BUILDSTDERR: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined BUILDSTDERR: inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); BUILDSTDERR: ^~~~~~~~~~~~~~~~ BUILDSTDERR: OutData_Binary.c: In function 'OutData_Binary': BUILDSTDERR: OutData_Binary.c:130:4: warning: ignoring return value of 'system', declared with attribute warn_unused_result [-Wunused-result] BUILDSTDERR: system(operate); BUILDSTDERR: ^~~~~~~~~~~~~~~ BUILDSTDERR: OutData_Binary.c:133:4: warning: ignoring return value of 'system', declared with attribute warn_unused_result [-Wunused-result] BUILDSTDERR: system(operate); BUILDSTDERR: ^~~~~~~~~~~~~~~ BUILDSTDERR: OutData_Binary.c:137:2: warning: ignoring return value of 'system', declared with attribute warn_unused_result [-Wunused-result] BUILDSTDERR: system(operate); BUILDSTDERR: ^~~~~~~~~~~~~~~ BUILDSTDERR: OutData_Binary.c: In function 'Print_CubeData': BUILDSTDERR: OutData_Binary.c:1875:7: warning: ignoring return value of 'system', declared with attribute warn_unused_result [-Wunused-result] BUILDSTDERR: system(operate); BUILDSTDERR: ^~~~~~~~~~~~~~~ BUILDSTDERR: OutData_Binary.c:1912:5: warning: ignoring return value of 'system', declared with attribute warn_unused_result [-Wunused-result] BUILDSTDERR: system(operate); BUILDSTDERR: ^~~~~~~~~~~~~~~ BUILDSTDERR: OutData_Binary.c: In function 'Print_VectorData': BUILDSTDERR: OutData_Binary.c:2061:7: warning: ignoring return value of 'system', declared with attribute warn_unused_result [-Wunused-result] BUILDSTDERR: system(operate); BUILDSTDERR: ^~~~~~~~~~~~~~~ BUILDSTDERR: OutData_Binary.c:2097:5: warning: ignoring return value of 'system', declared with attribute warn_unused_result [-Wunused-result] BUILDSTDERR: system(operate); BUILDSTDERR: ^~~~~~~~~~~~~~~ BUILDSTDERR: At top level: BUILDSTDERR: OutData_Binary.c:2637:13: warning: 'Print_CubeData_MO' defined but not used [-Wunused-function] BUILDSTDERR: static void Print_CubeData_MO(FILE *fp, double *data, double *data1,char *op) BUILDSTDERR: ^~~~~~~~~~~~~~~~~ BUILDSTDERR: OutData_Binary.c:1002:13: warning: 'out_atomxsf' defined but not used [-Wunused-function] BUILDSTDERR: static void out_atomxsf() BUILDSTDERR: ^~~~~~~~~~~ BUILDSTDERR: In file included from OutData_Binary.c:20: BUILDSTDERR: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] BUILDSTDERR: static int NBLK=128; BUILDSTDERR: ^~~~ BUILDSTDERR: In file included from OutData_Binary.c:20: BUILDSTDERR: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] BUILDSTDERR: static int fundamentalNum[4]={2,3,5,7}; BUILDSTDERR: ^~~~~~~~~~~~~~ BUILDSTDERR: openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] BUILDSTDERR: static int NfundamentalNum=4; BUILDSTDERR: ^~~~~~~~~~~~~~~ BUILDSTDERR: openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] BUILDSTDERR: static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ BUILDSTDERR: ^~~~~~~~~~~~~~ BUILDSTDERR: OutData.c: In function 'out_Cluster_NBO': BUILDSTDERR: OutData.c:1441:30: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] BUILDSTDERR: sprintf(file1,"%s%s.NHO%i_%i%s",filepath,filename,spin,orbit,CUBE_EXTENSION); BUILDSTDERR: ^~ ~~~~~~~~ BUILDSTDERR: OutData.c:1441:27: note: directive argument in the range [0, 2147483647] BUILDSTDERR: sprintf(file1,"%s%s.NHO%i_%i%s",filepath,filename,spin,orbit,CUBE_EXTENSION); BUILDSTDERR: ^~~~~~~~~~~~~~~~~ BUILDSTDERR: OutData.c:1441:27: note: directive argument in the range [0, 2147483647] BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from OutData.c:15: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 13 and 1029 bytes into a destination of size 500 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: OutData.c:1519:30: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] BUILDSTDERR: sprintf(file1,"%s%s.NBO-b%i_%i%s",filepath,filename,spin,orbit,CUBE_EXTENSION); BUILDSTDERR: ^~ ~~~~~~~~ BUILDSTDERR: OutData.c:1519:27: note: directive argument in the range [0, 2147483647] BUILDSTDERR: sprintf(file1,"%s%s.NBO-b%i_%i%s",filepath,filename,spin,orbit,CUBE_EXTENSION); BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~ BUILDSTDERR: OutData.c:1519:27: note: directive argument in the range [0, 2147483647] BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from OutData.c:15: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 15 and 1031 bytes into a destination of size 500 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: OutData.c:1592:30: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] BUILDSTDERR: sprintf(file1,"%s%s.NBO-a%i_%i%s",filepath,filename,spin,orbit,CUBE_EXTENSION); BUILDSTDERR: ^~ ~~~~~~~~ BUILDSTDERR: OutData.c:1592:27: note: directive argument in the range [0, 2147483647] BUILDSTDERR: sprintf(file1,"%s%s.NBO-a%i_%i%s",filepath,filename,spin,orbit,CUBE_EXTENSION); BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~ BUILDSTDERR: OutData.c:1592:27: note: directive argument in the range [0, 2147483647] BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from OutData.c:15: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 15 and 1031 bytes into a destination of size 500 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: OutData.c:1583:29: warning: 'MO_Grid_tmp2' may be used uninitialized in this function [-Wmaybe-uninitialized] BUILDSTDERR: MO_Grid_tmp2[GNs] = MO_Grid_tmp[GN]; BUILDSTDERR: ~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~ BUILDSTDERR: OutData.c:1532:15: warning: 'SCell_Atom' may be used uninitialized in this function [-Wmaybe-uninitialized] BUILDSTDERR: Print_CubeTitle2(fp,SCell_GridN_A,SCell_GridN_B,SCell_GridN_C, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: SCell_Origin,TNumAtom_SCell,SCell_Atom); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: OutData.c:1582:14: warning: 'GridList_L2SCell' may be used uninitialized in this function [-Wmaybe-uninitialized] BUILDSTDERR: GN = GridList_L2SCell[GNs]; BUILDSTDERR: ~~~^~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: OutData.c:1581:9: warning: 'TNumGrid_SCell' may be used uninitialized in this function [-Wmaybe-uninitialized] BUILDSTDERR: for (GNs=0; GNs> tmp1",filepath,filename,i); BUILDSTDERR: ^~ ~~~~~~~~ BUILDSTDERR: OutData.c:171:27: note: directive argument in the range [1, 2147483647] BUILDSTDERR: sprintf(operate,"cat %s%s.Dos.vec%i >> tmp1",filepath,filename,i); BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from OutData.c:15: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 22 and 1029 bytes into a destination of size 500 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: OutData.c:169:32: warning: '%s' directive writing up to 499 bytes into a region of size 496 [-Wformat-overflow=] BUILDSTDERR: sprintf(operate,"cat %s%s.Dos.vec%i > tmp1",filepath,filename,i); BUILDSTDERR: ^~ ~~~~~~~~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from OutData.c:15: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 22 and 1020 bytes into a destination of size 500 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: OutData.c:175:28: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] BUILDSTDERR: sprintf(operate,"%s%s.Dos.vec%i",filepath,filename,i); BUILDSTDERR: ^~ ~~~~~~~~ BUILDSTDERR: OutData.c:175:25: note: directive argument in the range [0, 2147483647] BUILDSTDERR: sprintf(operate,"%s%s.Dos.vec%i",filepath,filename,i); BUILDSTDERR: ^~~~~~~~~~~~~~~~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from OutData.c:15: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 10 and 1017 bytes into a destination of size 500 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: OutData.c:184:32: warning: '%s' directive writing up to 499 bytes into a region of size 492 [-Wformat-overflow=] BUILDSTDERR: sprintf(operate,"mv tmp1 %s%s.Dos.vec",filepath,filename); BUILDSTDERR: ^~ ~~~~~~~~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from OutData.c:15: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 17 and 1015 bytes into a destination of size 500 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: OutData.c:680:28: warning: 'max_spin' may be used uninitialized in this function [-Wmaybe-uninitialized] BUILDSTDERR: int LN,BN,CN,Ng1,Ng2,Ng3,max_spin; BUILDSTDERR: ^~~~~~~~ BUILDSTDERR: OutData.c:513:28: warning: 'max_spin' may be used uninitialized in this function [-Wmaybe-uninitialized] BUILDSTDERR: int LN,BN,CN,Ng1,Ng2,Ng3,max_spin; BUILDSTDERR: ^~~~~~~~ BUILDSTDERR: OutData.c:2017:5: warning: 'spinmax' may be used uninitialized in this function [-Wmaybe-uninitialized] BUILDSTDERR: for (spin=0; spin<=spinmax; spin++){ BUILDSTDERR: ^~~ BUILDSTDERR: OutData.c:1867:33: note: 'spinmax' was declared here BUILDSTDERR: int orbit,GN,spe,i,j,i1,i2,i3,spinmax; BUILDSTDERR: ^~~~~~~ BUILDSTDERR: OutData_Binary.c: In function 'out_Cluster_NC_MO': BUILDSTDERR: OutData_Binary.c:1362:19: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] BUILDSTDERR: sprintf(file1,"%s%s.homo%i_%i_r%s", BUILDSTDERR: ^~ BUILDSTDERR: filepath,filename,spin,orbit,CUBE_EXTENSION); BUILDSTDERR: ~~~~~~~~ BUILDSTDERR: OutData_Binary.c:1362:16: note: directive argument in the range [0, 2] BUILDSTDERR: sprintf(file1,"%s%s.homo%i_%i_r%s", BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: OutData_Binary.c:1362:16: note: directive argument in the range [0, 2147483647] BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from OutData_Binary.c:15: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 20 and 1027 bytes into a destination of size 500 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: OutData_Binary.c:1380:19: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] BUILDSTDERR: sprintf(file1,"%s%s.homo%i_%i_i%s", BUILDSTDERR: ^~ BUILDSTDERR: filepath,filename,spin,orbit,CUBE_EXTENSION); BUILDSTDERR: ~~~~~~~~ BUILDSTDERR: OutData_Binary.c:1380:16: note: directive argument in the range [0, 2] BUILDSTDERR: sprintf(file1,"%s%s.homo%i_%i_i%s", BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: OutData_Binary.c:1380:16: note: directive argument in the range [0, 2147483647] BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from OutData_Binary.c:15: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 20 and 1027 bytes into a destination of size 500 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: OutData_Binary.c:1439:19: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] BUILDSTDERR: sprintf(file1,"%s%s.lumo%i_%i_r%s", BUILDSTDERR: ^~ BUILDSTDERR: filepath,filename,spin,orbit,CUBE_EXTENSION); BUILDSTDERR: ~~~~~~~~ BUILDSTDERR: OutData_Binary.c:1439:16: note: directive argument in the range [0, 2] BUILDSTDERR: sprintf(file1,"%s%s.lumo%i_%i_r%s", BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: OutData_Binary.c:1439:16: note: directive argument in the range [0, 2147483647] BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from OutData_Binary.c:15: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 20 and 1027 bytes into a destination of size 500 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: OutData_Binary.c:1458:19: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] BUILDSTDERR: sprintf(file1,"%s%s.lumo%i_%i_i%s", BUILDSTDERR: ^~ BUILDSTDERR: filepath,filename,spin,orbit,CUBE_EXTENSION); BUILDSTDERR: ~~~~~~~~ BUILDSTDERR: OutData_Binary.c:1458:16: note: directive argument in the range [0, 2] BUILDSTDERR: sprintf(file1,"%s%s.lumo%i_%i_i%s", BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: OutData_Binary.c:1458:16: note: directive argument in the range [0, 2147483647] BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from OutData_Binary.c:15: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 20 and 1027 bytes into a destination of size 500 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: OutData_Binary.c: In function 'out_Cluster_MO': BUILDSTDERR: OutData_Binary.c:1190:25: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] BUILDSTDERR: sprintf(file1,"%s%s.homo%i_%i_i%s",filepath,filename,spin,orbit,CUBE_EXTENSION); BUILDSTDERR: ^~ ~~~~~~~~ BUILDSTDERR: OutData_Binary.c:1190:22: note: directive argument in the range [0, 2147483647] BUILDSTDERR: sprintf(file1,"%s%s.homo%i_%i_i%s",filepath,filename,spin,orbit,CUBE_EXTENSION); BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: OutData_Binary.c:1190:22: note: directive argument in the range [0, 2147483647] BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from OutData_Binary.c:15: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 20 and 1036 bytes into a destination of size 500 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: OutData_Binary.c:1188:25: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] BUILDSTDERR: sprintf(file1,"%s%s.homo%i_%i_r%s",filepath,filename,spin,orbit,CUBE_EXTENSION); BUILDSTDERR: ^~ ~~~~~~~~ BUILDSTDERR: OutData_Binary.c:1188:22: note: directive argument in the range [0, 2147483647] BUILDSTDERR: sprintf(file1,"%s%s.homo%i_%i_r%s",filepath,filename,spin,orbit,CUBE_EXTENSION); BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: OutData_Binary.c:1188:22: note: directive argument in the range [0, 2147483647] BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from OutData_Binary.c:15: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 20 and 1036 bytes into a destination of size 500 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: OutData_Binary.c:1259:25: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] BUILDSTDERR: sprintf(file1,"%s%s.lumo%i_%i_r%s",filepath,filename,spin,orbit,CUBE_EXTENSION); BUILDSTDERR: ^~ ~~~~~~~~ BUILDSTDERR: OutData_Binary.c:1259:22: note: directive argument in the range [0, 2147483647] BUILDSTDERR: sprintf(file1,"%s%s.lumo%i_%i_r%s",filepath,filename,spin,orbit,CUBE_EXTENSION); BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: OutData_Binary.c:1259:22: note: directive argument in the range [0, 2147483647] BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from OutData_Binary.c:15: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 20 and 1036 bytes into a destination of size 500 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: OutData_Binary.c: In function 'out_density': BUILDSTDERR: OutData_Binary.c:219:20: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] BUILDSTDERR: sprintf(fname,"%s%s%s_%0*i",filepath,filename,file11,digit,myid); BUILDSTDERR: ^~ ~~~~~~~~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from OutData_Binary.c:15: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 2147485146 bytes into a destination of size 500 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: OutData_Binary.c:245:20: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] BUILDSTDERR: sprintf(fname,"%s%s%s_%0*i",filepath,filename,file1,digit,myid); BUILDSTDERR: ^~ ~~~~~~~~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from OutData_Binary.c:15: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 2147485146 bytes into a destination of size 500 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: OutData_Binary.c:278:22: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] BUILDSTDERR: sprintf(fname,"%s%s%s_%0*i",filepath,filename,file2,digit,myid); BUILDSTDERR: ^~ ~~~~~~~~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from OutData_Binary.c:15: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 2147485146 bytes into a destination of size 500 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: OutData_Binary.c:297:22: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] BUILDSTDERR: sprintf(fname,"%s%s%s_%0*i",filepath,filename,file3,digit,myid); BUILDSTDERR: ^~ ~~~~~~~~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from OutData_Binary.c:15: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 2147485146 bytes into a destination of size 500 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: OutData_Binary.c:316:22: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] BUILDSTDERR: sprintf(fname,"%s%s%s_%0*i",filepath,filename,file4,digit,myid); BUILDSTDERR: ^~ ~~~~~~~~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from OutData_Binary.c:15: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 2147485146 bytes into a destination of size 500 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: OutData_Binary.c:340:22: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] BUILDSTDERR: sprintf(fname,"%s%s%s_%0*i",filepath,filename,file10,digit,myid); BUILDSTDERR: ^~ ~~~~~~~~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from OutData_Binary.c:15: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 2147485146 bytes into a destination of size 500 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: OutData_Binary.c:2069:25: warning: '%s' directive writing up to 499 bytes into a region of size 300 [-Wformat-overflow=] BUILDSTDERR: sprintf(operate1,"%s%s%s",filepath,filename,fext); BUILDSTDERR: ^~ ~~~~~~~~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from OutData_Binary.c:15: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 1 and 1498 bytes into a destination of size 300 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: OutData_Binary.c:2080:20: warning: '%s' directive writing up to 499 bytes into a region of size 300 [-Wformat-overflow=] BUILDSTDERR: sprintf(operate1,"%s%s%s",filepath,filename,fext); BUILDSTDERR: ^~ ~~~~~~~~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from OutData_Binary.c:15: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 1 and 1498 bytes into a destination of size 300 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: OutData_Binary.c:2084:20: warning: '%s' directive writing up to 499 bytes into a region of size 300 [-Wformat-overflow=] BUILDSTDERR: sprintf(operate2,"%s%s%s_%0*i",filepath,filename,fext,digit,ID); BUILDSTDERR: ^~ ~~~~~~~~ BUILDSTDERR: OutData_Binary.c:2084:19: note: directive argument in the range [0, 2147483647] BUILDSTDERR: sprintf(operate2,"%s%s%s_%0*i",filepath,filename,fext,digit,ID); BUILDSTDERR: ^~~~~~~~~~~~~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from OutData_Binary.c:15: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 2147485146 bytes into a destination of size 300 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: OutData_Binary.c:2096:25: warning: '%s' directive writing up to 499 bytes into a region of size 297 [-Wformat-overflow=] BUILDSTDERR: sprintf(operate,"rm %s%s%s_*",filepath,filename,fext); BUILDSTDERR: ^~ ~~~~~~~~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from OutData_Binary.c:15: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 6 and 1503 bytes into a destination of size 300 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: OutData_Binary.c:362:24: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] BUILDSTDERR: sprintf(fname,"%s%s%s",filepath,filename,file9); BUILDSTDERR: ^~ ~~~~~~~~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from OutData_Binary.c:15: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 1 and 1498 bytes into a destination of size 500 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: OutData_Binary.c:406:24: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] BUILDSTDERR: sprintf(fname,"%s%s%s",filepath,filename,file12); BUILDSTDERR: ^~ ~~~~~~~~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from OutData_Binary.c:15: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 1 and 1498 bytes into a destination of size 500 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -Dnosse -fopenmp -I./liberi-091216/source -c init_alloc_first.c BUILDSTDERR: In file included from init_alloc_first.c:15: BUILDSTDERR: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined BUILDSTDERR: inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); BUILDSTDERR: ^~~~~~~~~~~~~~~~ BUILDSTDERR: In file included from init_alloc_first.c:15: BUILDSTDERR: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] BUILDSTDERR: static int NBLK=128; BUILDSTDERR: ^~~~ BUILDSTDERR: In file included from init_alloc_first.c:15: BUILDSTDERR: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] BUILDSTDERR: static int fundamentalNum[4]={2,3,5,7}; BUILDSTDERR: ^~~~~~~~~~~~~~ BUILDSTDERR: openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] BUILDSTDERR: static int NfundamentalNum=4; BUILDSTDERR: ^~~~~~~~~~~~~~~ BUILDSTDERR: openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] BUILDSTDERR: static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ BUILDSTDERR: ^~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -Dnosse -fopenmp -I./liberi-091216/source -c File_CntCoes.c BUILDSTDERR: File_CntCoes.c: In function 'Input_CntCoes': BUILDSTDERR: File_CntCoes.c:50:8: warning: unused variable 'buf' [-Wunused-variable] BUILDSTDERR: char buf[fp_bsize]; /* setvbuf */ BUILDSTDERR: ^~~ BUILDSTDERR: File_CntCoes.c: In function 'Output_CntCoes': BUILDSTDERR: File_CntCoes.c:112:8: warning: unused variable 'buf' [-Wunused-variable] BUILDSTDERR: char buf[fp_bsize]; /* setvbuf */ BUILDSTDERR: ^~~ BUILDSTDERR: In file included from File_CntCoes.c:18: BUILDSTDERR: File_CntCoes.c: At top level: BUILDSTDERR: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined BUILDSTDERR: inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); BUILDSTDERR: ^~~~~~~~~~~~~~~~ BUILDSTDERR: File_CntCoes.c: In function 'Input_CntCoes': BUILDSTDERR: File_CntCoes.c:74:6: warning: ignoring return value of 'fread', declared with attribute warn_unused_result [-Wunused-result] BUILDSTDERR: fread(tmp0,sizeof(double),List_YOUSO[7]*List_YOUSO[24],fp); BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: In file included from File_CntCoes.c:18: BUILDSTDERR: At top level: BUILDSTDERR: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] BUILDSTDERR: static int NBLK=128; BUILDSTDERR: ^~~~ BUILDSTDERR: In file included from File_CntCoes.c:18: BUILDSTDERR: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] BUILDSTDERR: static int fundamentalNum[4]={2,3,5,7}; BUILDSTDERR: ^~~~~~~~~~~~~~ BUILDSTDERR: openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] BUILDSTDERR: static int NfundamentalNum=4; BUILDSTDERR: ^~~~~~~~~~~~~~~ BUILDSTDERR: openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] BUILDSTDERR: static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ BUILDSTDERR: ^~~~~~~~~~~~~~ BUILDSTDERR: File_CntCoes.c: In function 'Output_CntCoes': BUILDSTDERR: File_CntCoes.c:125:23: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] BUILDSTDERR: sprintf(fileCC,"%s%s.ccs%i",filepath,filename,Gc_AN); BUILDSTDERR: ^~ ~~~~~~~~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from File_CntCoes.c:13: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 6 and 1014 bytes into a destination of size 500 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: OutData_Binary.c: In function 'OutData_Binary': BUILDSTDERR: OutData_Binary.c:840:20: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] BUILDSTDERR: sprintf(fname,"%s%s%s_%0*i",filepath,filename,file1,digit,myid); BUILDSTDERR: ^~ ~~~~~~~~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from OutData_Binary.c:15: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 2147485146 bytes into a destination of size 500 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: OutData_Binary.c:860:22: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] BUILDSTDERR: sprintf(fname,"%s%s%s_%0*i",filepath,filename,file2,digit,myid); BUILDSTDERR: ^~ ~~~~~~~~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from OutData_Binary.c:15: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 2147485146 bytes into a destination of size 500 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: OutData_Binary.c:475:20: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] BUILDSTDERR: sprintf(fname,"%s%s%s_%0*i",filepath,filename,file1,digit,myid); BUILDSTDERR: ^~ ~~~~~~~~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from OutData_Binary.c:15: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 2147485146 bytes into a destination of size 500 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: OutData_Binary.c:514:20: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] BUILDSTDERR: sprintf(fname,"%s%s%s_%0*i",filepath,filename,file1,digit,myid); BUILDSTDERR: ^~ ~~~~~~~~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from OutData_Binary.c:15: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 2147485146 bytes into a destination of size 500 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: OutData_Binary.c:663:20: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] BUILDSTDERR: sprintf(fname,"%s%s%s_%0*i",filepath,filename,file1,digit,myid); BUILDSTDERR: ^~ ~~~~~~~~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from OutData_Binary.c:15: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 2147485146 bytes into a destination of size 500 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: OutData_Binary.c:683:22: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] BUILDSTDERR: sprintf(fname,"%s%s%s_%0*i",filepath,filename,file2,digit,myid); BUILDSTDERR: ^~ ~~~~~~~~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from OutData_Binary.c:15: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 2147485146 bytes into a destination of size 500 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: OutData_Binary.c:1592:21: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] BUILDSTDERR: sprintf(file1,"%s%s.homo%i_%i_%i_r%s", BUILDSTDERR: ^~ BUILDSTDERR: filepath,filename,kloop,spin,orbit,CUBE_EXTENSION); BUILDSTDERR: ~~~~~~~~ BUILDSTDERR: OutData_Binary.c:1592:18: note: directive argument in the range [0, 2147483647] BUILDSTDERR: sprintf(file1,"%s%s.homo%i_%i_%i_r%s", BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: OutData_Binary.c:1592:18: note: directive argument in the range [0, 2] BUILDSTDERR: OutData_Binary.c:1592:18: note: directive argument in the range [0, 2147483647] BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from OutData_Binary.c:15: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 22 and 1038 bytes into a destination of size 500 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: OutData_Binary.c:1611:21: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] BUILDSTDERR: sprintf(file1,"%s%s.homo%i_%i_%i_i%s", BUILDSTDERR: ^~ BUILDSTDERR: filepath,filename,kloop,spin,orbit,CUBE_EXTENSION); BUILDSTDERR: ~~~~~~~~ BUILDSTDERR: OutData_Binary.c:1611:18: note: directive argument in the range [0, 2147483647] BUILDSTDERR: sprintf(file1,"%s%s.homo%i_%i_%i_i%s", BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: OutData_Binary.c:1611:18: note: directive argument in the range [0, 2] BUILDSTDERR: OutData_Binary.c:1611:18: note: directive argument in the range [0, 2147483647] BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from OutData_Binary.c:15: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 22 and 1038 bytes into a destination of size 500 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: OutData_Binary.c:1693:23: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] BUILDSTDERR: sprintf(file1,"%s%s.lumo%i_%i_%i_r%s", BUILDSTDERR: ^~ BUILDSTDERR: filepath,filename,kloop,spin,orbit,CUBE_EXTENSION); BUILDSTDERR: ~~~~~~~~ BUILDSTDERR: OutData_Binary.c:1693:20: note: directive argument in the range [0, 2147483647] BUILDSTDERR: sprintf(file1,"%s%s.lumo%i_%i_%i_r%s", BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: OutData_Binary.c:1693:20: note: directive argument in the range [0, 2] BUILDSTDERR: OutData_Binary.c:1693:20: note: directive argument in the range [0, 2147483647] BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from OutData_Binary.c:15: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 22 and 1038 bytes into a destination of size 500 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: OutData_Binary.c:1713:21: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] BUILDSTDERR: sprintf(file1,"%s%s.lumo%i_%i_%i_i%s", BUILDSTDERR: ^~ BUILDSTDERR: filepath,filename,kloop,spin,orbit,CUBE_EXTENSION); BUILDSTDERR: ~~~~~~~~ BUILDSTDERR: OutData_Binary.c:1713:18: note: directive argument in the range [0, 2147483647] BUILDSTDERR: sprintf(file1,"%s%s.lumo%i_%i_%i_i%s", BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: OutData_Binary.c:1713:18: note: directive argument in the range [0, 2] BUILDSTDERR: OutData_Binary.c:1713:18: note: directive argument in the range [0, 2147483647] BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from OutData_Binary.c:15: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 22 and 1038 bytes into a destination of size 500 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: OutData_Binary.c:2714:20: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] BUILDSTDERR: sprintf(fname,"%s%s%s_%0*i",filepath,filename,file1,digit,myid); BUILDSTDERR: ^~ ~~~~~~~~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from OutData_Binary.c:15: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 2147485146 bytes into a destination of size 500 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: OutData_Binary.c:2747:22: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] BUILDSTDERR: sprintf(fname,"%s%s%s_%0*i",filepath,filename,file2,digit,myid); BUILDSTDERR: ^~ ~~~~~~~~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from OutData_Binary.c:15: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 2147485146 bytes into a destination of size 500 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: OutData_Binary.c:2766:22: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] BUILDSTDERR: sprintf(fname,"%s%s%s_%0*i",filepath,filename,file3,digit,myid); BUILDSTDERR: ^~ ~~~~~~~~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from OutData_Binary.c:15: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 2147485146 bytes into a destination of size 500 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: OutData_Binary.c:145:18: warning: '%s' directive writing up to 499 bytes into a region of size 300 [-Wformat-overflow=] BUILDSTDERR: sprintf(fname1,"%s%s.Dos.vec",filepath,filename); BUILDSTDERR: ^~ ~~~~~~~~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from OutData_Binary.c:15: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 9 and 1007 bytes into a destination of size 300 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: OutData_Binary.c:155:20: warning: '%s' directive writing up to 499 bytes into a region of size 300 [-Wformat-overflow=] BUILDSTDERR: sprintf(fname1,"%s%s.Dos.vec",filepath,filename); BUILDSTDERR: ^~ ~~~~~~~~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from OutData_Binary.c:15: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 9 and 1007 bytes into a destination of size 300 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: OutData_Binary.c:158:20: warning: '%s' directive writing up to 499 bytes into a region of size 300 [-Wformat-overflow=] BUILDSTDERR: sprintf(fname2,"%s%s.Dos.vec%i",filepath,filename,i); BUILDSTDERR: ^~ ~~~~~~~~ BUILDSTDERR: OutData_Binary.c:158:19: note: directive argument in the range [0, 2147483647] BUILDSTDERR: sprintf(fname2,"%s%s.Dos.vec%i",filepath,filename,i); BUILDSTDERR: ^~~~~~~~~~~~~~~~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from OutData_Binary.c:15: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 10 and 1017 bytes into a destination of size 300 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: OutData_Binary.c:169:20: warning: '%s' directive writing up to 499 bytes into a region of size 300 [-Wformat-overflow=] BUILDSTDERR: sprintf(fname2,"%s%s.Dos.vec%i",filepath,filename,i); BUILDSTDERR: ^~ ~~~~~~~~ BUILDSTDERR: OutData_Binary.c:169:19: note: directive argument in the range [0, 2147483647] BUILDSTDERR: sprintf(fname2,"%s%s.Dos.vec%i",filepath,filename,i); BUILDSTDERR: ^~~~~~~~~~~~~~~~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from OutData_Binary.c:15: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 10 and 1017 bytes into a destination of size 300 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: OutData_Binary.c:715:28: warning: 'max_spin' may be used uninitialized in this function [-Wmaybe-uninitialized] BUILDSTDERR: int LN,BN,CN,Ng1,Ng2,Ng3,max_spin; BUILDSTDERR: ^~~~~~~~ BUILDSTDERR: OutData_Binary.c:537:28: warning: 'max_spin' may be used uninitialized in this function [-Wmaybe-uninitialized] BUILDSTDERR: int LN,BN,CN,Ng1,Ng2,Ng3,max_spin; BUILDSTDERR: ^~~~~~~~ BUILDSTDERR: OutData_Binary.c:1646:5: warning: 'spinmax' may be used uninitialized in this function [-Wmaybe-uninitialized] BUILDSTDERR: for (spin=0; spin<=spinmax; spin++){ BUILDSTDERR: ^~~ BUILDSTDERR: OutData_Binary.c:1502:33: note: 'spinmax' was declared here BUILDSTDERR: int orbit,GN,spe,i,j,i1,i2,i3,spinmax; BUILDSTDERR: ^~~~~~~ BUILDSTDERR: File_CntCoes.c: In function 'Input_CntCoes': BUILDSTDERR: File_CntCoes.c:66:23: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] BUILDSTDERR: sprintf(fileCC,"%s%s.ccs%i",filepath,filename,Gc_AN); BUILDSTDERR: ^~ ~~~~~~~~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from File_CntCoes.c:13: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 6 and 1014 bytes into a destination of size 500 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -Dnosse -fopenmp -I./liberi-091216/source -c SCF2File.c BUILDSTDERR: SCF2File.c: In function 'SCF2File': BUILDSTDERR: SCF2File.c:42:8: warning: unused variable 'buf' [-Wunused-variable] BUILDSTDERR: char buf[fp_bsize]; /* setvbuf */ BUILDSTDERR: ^~~ BUILDSTDERR: SCF2File.c:40:21: warning: unused variable 'ID' [-Wunused-variable] BUILDSTDERR: int numprocs,myid,ID; BUILDSTDERR: ^~ BUILDSTDERR: SCF2File.c:38:8: warning: unused variable 'operate' [-Wunused-variable] BUILDSTDERR: char operate[300]; BUILDSTDERR: ^~~~~~~ BUILDSTDERR: SCF2File.c: In function 'Output': BUILDSTDERR: SCF2File.c:297:8: warning: unused variable 'buf' [-Wunused-variable] BUILDSTDERR: char buf[fp_bsize]; /* setvbuf */ BUILDSTDERR: ^~~ BUILDSTDERR: SCF2File.c:291:24: warning: unused variable 'Rnq' [-Wunused-variable] BUILDSTDERR: int q_AN,Mq_AN,Gq_AN,Rnq; BUILDSTDERR: ^~~ BUILDSTDERR: SCF2File.c:291:18: warning: unused variable 'Gq_AN' [-Wunused-variable] BUILDSTDERR: int q_AN,Mq_AN,Gq_AN,Rnq; BUILDSTDERR: ^~~~~ BUILDSTDERR: SCF2File.c:291:12: warning: unused variable 'Mq_AN' [-Wunused-variable] BUILDSTDERR: int q_AN,Mq_AN,Gq_AN,Rnq; BUILDSTDERR: ^~~~~ BUILDSTDERR: SCF2File.c:291:7: warning: unused variable 'q_AN' [-Wunused-variable] BUILDSTDERR: int q_AN,Mq_AN,Gq_AN,Rnq; BUILDSTDERR: ^~~~ BUILDSTDERR: SCF2File.c:290:32: warning: unused variable 'Qwan' [-Wunused-variable] BUILDSTDERR: int k,Mh_AN,Rnh,Hwan,NO0,NO1,Qwan; BUILDSTDERR: ^~~~ BUILDSTDERR: SCF2File.c:290:28: warning: unused variable 'NO1' [-Wunused-variable] BUILDSTDERR: int k,Mh_AN,Rnh,Hwan,NO0,NO1,Qwan; BUILDSTDERR: ^~~ BUILDSTDERR: SCF2File.c:290:24: warning: unused variable 'NO0' [-Wunused-variable] BUILDSTDERR: int k,Mh_AN,Rnh,Hwan,NO0,NO1,Qwan; BUILDSTDERR: ^~~ BUILDSTDERR: SCF2File.c:290:19: warning: unused variable 'Hwan' [-Wunused-variable] BUILDSTDERR: int k,Mh_AN,Rnh,Hwan,NO0,NO1,Qwan; BUILDSTDERR: ^~~~ BUILDSTDERR: SCF2File.c:290:15: warning: unused variable 'Rnh' [-Wunused-variable] BUILDSTDERR: int k,Mh_AN,Rnh,Hwan,NO0,NO1,Qwan; BUILDSTDERR: ^~~ BUILDSTDERR: SCF2File.c:290:9: warning: unused variable 'Mh_AN' [-Wunused-variable] BUILDSTDERR: int k,Mh_AN,Rnh,Hwan,NO0,NO1,Qwan; BUILDSTDERR: ^~~~~ BUILDSTDERR: SCF2File.c:290:7: warning: unused variable 'k' [-Wunused-variable] BUILDSTDERR: int k,Mh_AN,Rnh,Hwan,NO0,NO1,Qwan; BUILDSTDERR: ^ BUILDSTDERR: SCF2File.c:288:34: warning: unused variable 'can' [-Wunused-variable] BUILDSTDERR: int Gc_AN,Mc_AN,ct_AN,h_AN,i,j,can,Gh_AN; BUILDSTDERR: ^~~ BUILDSTDERR: SCF2File.c: In function 'Calc_OLPpo': BUILDSTDERR: SCF2File.c:884:29: warning: unused variable 'ID' [-Wunused-variable] BUILDSTDERR: int numprocs,myid,tag=999,ID; BUILDSTDERR: ^~ BUILDSTDERR: SCF2File.c:884:21: warning: unused variable 'tag' [-Wunused-variable] BUILDSTDERR: int numprocs,myid,tag=999,ID; BUILDSTDERR: ^~~ BUILDSTDERR: SCF2File.c:883:18: warning: unused variable 'TEtime3' [-Wunused-variable] BUILDSTDERR: double TStime3,TEtime3; BUILDSTDERR: ^~~~~~~ BUILDSTDERR: SCF2File.c:883:10: warning: unused variable 'TStime3' [-Wunused-variable] BUILDSTDERR: double TStime3,TEtime3; BUILDSTDERR: ^~~~~~~ BUILDSTDERR: SCF2File.c:882:18: warning: unused variable 'TEtime2' [-Wunused-variable] BUILDSTDERR: double TStime2,TEtime2; BUILDSTDERR: ^~~~~~~ BUILDSTDERR: SCF2File.c:882:10: warning: unused variable 'TStime2' [-Wunused-variable] BUILDSTDERR: double TStime2,TEtime2; BUILDSTDERR: ^~~~~~~ BUILDSTDERR: SCF2File.c:881:18: warning: unused variable 'TEtime1' [-Wunused-variable] BUILDSTDERR: double TStime1,TEtime1; BUILDSTDERR: ^~~~~~~ BUILDSTDERR: SCF2File.c:881:10: warning: unused variable 'TStime1' [-Wunused-variable] BUILDSTDERR: double TStime1,TEtime1; BUILDSTDERR: ^~~~~~~ BUILDSTDERR: SCF2File.c:880:18: warning: unused variable 'TEtime0' [-Wunused-variable] BUILDSTDERR: double TStime0,TEtime0; BUILDSTDERR: ^~~~~~~ BUILDSTDERR: SCF2File.c:880:10: warning: unused variable 'TStime0' [-Wunused-variable] BUILDSTDERR: double TStime0,TEtime0; BUILDSTDERR: ^~~~~~~ BUILDSTDERR: SCF2File.c:879:17: warning: unused variable 'TEtime' [-Wunused-variable] BUILDSTDERR: double TStime,TEtime; BUILDSTDERR: ^~~~~~ BUILDSTDERR: SCF2File.c:879:10: warning: unused variable 'TStime' [-Wunused-variable] BUILDSTDERR: double TStime,TEtime; BUILDSTDERR: ^~~~~~ BUILDSTDERR: SCF2File.c:867:19: warning: unused variable 'S_coordinate' [-Wunused-variable] BUILDSTDERR: double xo,yo,zo,S_coordinate[3]; BUILDSTDERR: ^~~~~~~~~~~~ BUILDSTDERR: SCF2File.c:867:16: warning: unused variable 'zo' [-Wunused-variable] BUILDSTDERR: double xo,yo,zo,S_coordinate[3]; BUILDSTDERR: ^~ BUILDSTDERR: SCF2File.c:867:13: warning: unused variable 'yo' [-Wunused-variable] BUILDSTDERR: double xo,yo,zo,S_coordinate[3]; BUILDSTDERR: ^~ BUILDSTDERR: SCF2File.c:867:10: warning: unused variable 'xo' [-Wunused-variable] BUILDSTDERR: double xo,yo,zo,S_coordinate[3]; BUILDSTDERR: ^~ BUILDSTDERR: SCF2File.c:866:37: warning: unused variable 'tmp1' [-Wunused-variable] BUILDSTDERR: double bc,dv,r,theta,phi,sum,tmp0,tmp1; BUILDSTDERR: ^~~~ BUILDSTDERR: SCF2File.c:866:32: warning: unused variable 'tmp0' [-Wunused-variable] BUILDSTDERR: double bc,dv,r,theta,phi,sum,tmp0,tmp1; BUILDSTDERR: ^~~~ BUILDSTDERR: SCF2File.c:866:28: warning: unused variable 'sum' [-Wunused-variable] BUILDSTDERR: double bc,dv,r,theta,phi,sum,tmp0,tmp1; BUILDSTDERR: ^~~ BUILDSTDERR: SCF2File.c:866:24: warning: unused variable 'phi' [-Wunused-variable] BUILDSTDERR: double bc,dv,r,theta,phi,sum,tmp0,tmp1; BUILDSTDERR: ^~~ BUILDSTDERR: SCF2File.c:866:18: warning: unused variable 'theta' [-Wunused-variable] BUILDSTDERR: double bc,dv,r,theta,phi,sum,tmp0,tmp1; BUILDSTDERR: ^~~~~ BUILDSTDERR: SCF2File.c:866:16: warning: unused variable 'r' [-Wunused-variable] BUILDSTDERR: double bc,dv,r,theta,phi,sum,tmp0,tmp1; BUILDSTDERR: ^ BUILDSTDERR: SCF2File.c:866:13: warning: unused variable 'dv' [-Wunused-variable] BUILDSTDERR: double bc,dv,r,theta,phi,sum,tmp0,tmp1; BUILDSTDERR: ^~ BUILDSTDERR: SCF2File.c:866:10: warning: unused variable 'bc' [-Wunused-variable] BUILDSTDERR: double bc,dv,r,theta,phi,sum,tmp0,tmp1; BUILDSTDERR: ^~ BUILDSTDERR: SCF2File.c:865:22: warning: unused variable 'dz' [-Wunused-variable] BUILDSTDERR: double x,y,z,dx,dy,dz,tmpx,tmpy,tmpz; BUILDSTDERR: ^~ BUILDSTDERR: SCF2File.c:865:19: warning: unused variable 'dy' [-Wunused-variable] BUILDSTDERR: double x,y,z,dx,dy,dz,tmpx,tmpy,tmpz; BUILDSTDERR: ^~ BUILDSTDERR: SCF2File.c:865:16: warning: unused variable 'dx' [-Wunused-variable] BUILDSTDERR: double x,y,z,dx,dy,dz,tmpx,tmpy,tmpz; BUILDSTDERR: ^~ BUILDSTDERR: SCF2File.c:864:28: warning: unused variable 'XC_P_switch' [-Wunused-variable] BUILDSTDERR: int Nc,GNc,GRc,Nog,Nh,MN,XC_P_switch; BUILDSTDERR: ^~~~~~~~~~~ BUILDSTDERR: SCF2File.c:864:25: warning: unused variable 'MN' [-Wunused-variable] BUILDSTDERR: int Nc,GNc,GRc,Nog,Nh,MN,XC_P_switch; BUILDSTDERR: ^~ BUILDSTDERR: SCF2File.c:863:35: warning: unused variable 'M1' [-Wunused-variable] BUILDSTDERR: int n1,n2,n3,L0,Mul0,M0,L1,Mul1,M1; BUILDSTDERR: ^~ BUILDSTDERR: SCF2File.c:863:30: warning: unused variable 'Mul1' [-Wunused-variable] BUILDSTDERR: int n1,n2,n3,L0,Mul0,M0,L1,Mul1,M1; BUILDSTDERR: ^~~~ BUILDSTDERR: SCF2File.c:863:27: warning: unused variable 'L1' [-Wunused-variable] BUILDSTDERR: int n1,n2,n3,L0,Mul0,M0,L1,Mul1,M1; BUILDSTDERR: ^~ BUILDSTDERR: SCF2File.c:863:24: warning: unused variable 'M0' [-Wunused-variable] BUILDSTDERR: int n1,n2,n3,L0,Mul0,M0,L1,Mul1,M1; BUILDSTDERR: ^~ BUILDSTDERR: SCF2File.c:863:19: warning: unused variable 'Mul0' [-Wunused-variable] BUILDSTDERR: int n1,n2,n3,L0,Mul0,M0,L1,Mul1,M1; BUILDSTDERR: ^~~~ BUILDSTDERR: SCF2File.c:863:16: warning: unused variable 'L0' [-Wunused-variable] BUILDSTDERR: int n1,n2,n3,L0,Mul0,M0,L1,Mul1,M1; BUILDSTDERR: ^~ BUILDSTDERR: SCF2File.c:863:13: warning: unused variable 'n3' [-Wunused-variable] BUILDSTDERR: int n1,n2,n3,L0,Mul0,M0,L1,Mul1,M1; BUILDSTDERR: ^~ BUILDSTDERR: SCF2File.c:863:10: warning: unused variable 'n2' [-Wunused-variable] BUILDSTDERR: int n1,n2,n3,L0,Mul0,M0,L1,Mul1,M1; BUILDSTDERR: ^~ BUILDSTDERR: SCF2File.c:863:7: warning: unused variable 'n1' [-Wunused-variable] BUILDSTDERR: int n1,n2,n3,L0,Mul0,M0,L1,Mul1,M1; BUILDSTDERR: ^~ BUILDSTDERR: SCF2File.c:862:22: warning: unused variable 'NumC' [-Wunused-variable] BUILDSTDERR: int Rnh,Rnk,spin,N,NumC[4]; BUILDSTDERR: ^~~~ BUILDSTDERR: SCF2File.c:862:20: warning: unused variable 'N' [-Wunused-variable] BUILDSTDERR: int Rnh,Rnk,spin,N,NumC[4]; BUILDSTDERR: ^ BUILDSTDERR: SCF2File.c:862:15: warning: unused variable 'spin' [-Wunused-variable] BUILDSTDERR: int Rnh,Rnk,spin,N,NumC[4]; BUILDSTDERR: ^~~~ BUILDSTDERR: SCF2File.c:862:11: warning: unused variable 'Rnk' [-Wunused-variable] BUILDSTDERR: int Rnh,Rnk,spin,N,NumC[4]; BUILDSTDERR: ^~~ BUILDSTDERR: SCF2File.c:862:7: warning: variable 'Rnh' set but not used [-Wunused-but-set-variable] BUILDSTDERR: int Rnh,Rnk,spin,N,NumC[4]; BUILDSTDERR: ^~~ BUILDSTDERR: SCF2File.c:861:29: warning: unused variable 'spinmax' [-Wunused-variable] BUILDSTDERR: int i,j,Cwan,Hwan,NO0,NO1,spinmax; BUILDSTDERR: ^~~~~~~ BUILDSTDERR: SCF2File.c:859:10: warning: unused variable 'time0' [-Wunused-variable] BUILDSTDERR: double time0; BUILDSTDERR: ^~~~~ BUILDSTDERR: In file included from SCF2File.c:18: BUILDSTDERR: SCF2File.c: At top level: BUILDSTDERR: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined BUILDSTDERR: inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); BUILDSTDERR: ^~~~~~~~~~~~~~~~ BUILDSTDERR: In file included from SCF2File.c:18: BUILDSTDERR: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] BUILDSTDERR: static int NBLK=128; BUILDSTDERR: ^~~~ BUILDSTDERR: In file included from SCF2File.c:18: BUILDSTDERR: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] BUILDSTDERR: static int fundamentalNum[4]={2,3,5,7}; BUILDSTDERR: ^~~~~~~~~~~~~~ BUILDSTDERR: openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] BUILDSTDERR: static int NfundamentalNum=4; BUILDSTDERR: ^~~~~~~~~~~~~~~ BUILDSTDERR: openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] BUILDSTDERR: static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ BUILDSTDERR: ^~~~~~~~~~~~~~ BUILDSTDERR: SCF2File.c: In function 'SCF2File': BUILDSTDERR: SCF2File.c:152:22: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] BUILDSTDERR: sprintf(fname,"%s%s.scfout",filepath,filename); BUILDSTDERR: ^~ ~~~~~~~~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from SCF2File.c:13: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 8 and 1006 bytes into a destination of size 500 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: SCF2File.c:836:16: warning: 'count' may be used uninitialized in this function [-Wmaybe-uninitialized] BUILDSTDERR: i_vec[0] = count; BUILDSTDERR: ~~~~~~~~~^~~~~~~ BUILDSTDERR: SCF2File.c:289:39: note: 'count' was declared here BUILDSTDERR: int num,wan1,wan2,TNO1,TNO2,spin,Rn,count; BUILDSTDERR: ^~~~~ BUILDSTDERR: SCF2File.c:799:5: warning: 'fp' may be used uninitialized in this function [-Wmaybe-uninitialized] BUILDSTDERR: fwrite(d_vec,sizeof(double),10,fp); BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: SCF2File.c:39:9: note: 'fp' was declared here BUILDSTDERR: FILE *fp; BUILDSTDERR: ^~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -Dnosse -fopenmp -I./liberi-091216/source -c mimic_sse.c mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -Dnosse -fopenmp -I./liberi-091216/source -c Make_Comm_Worlds.c BUILDSTDERR: Make_Comm_Worlds.c: In function 'Make_Comm_Worlds': BUILDSTDERR: Make_Comm_Worlds.c:34:17: warning: unused variable 'myid1' [-Wunused-variable] BUILDSTDERR: int numprocs1,myid1; BUILDSTDERR: ^~~~~ BUILDSTDERR: Make_Comm_Worlds.c:34:7: warning: variable 'numprocs1' set but not used [-Wunused-but-set-variable] BUILDSTDERR: int numprocs1,myid1; BUILDSTDERR: ^~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -Dnosse -fopenmp -I./liberi-091216/source -c Set_Allocate_Atom2CPU.c BUILDSTDERR: Set_Allocate_Atom2CPU.c:46: warning: ignoring #pragma optimization_level [-Wunknown-pragmas] BUILDSTDERR: #pragma optimization_level 1 BUILDSTDERR: BUILDSTDERR: Set_Allocate_Atom2CPU.c: In function 'Allocation_Atoms_3D': BUILDSTDERR: Set_Allocate_Atom2CPU.c:53:27: warning: unused variable 'n0' [-Wunused-variable] BUILDSTDERR: int m,i,j,k,k0,Na,np,ID,n0; BUILDSTDERR: ^~ BUILDSTDERR: Set_Allocate_Atom2CPU.c: At top level: BUILDSTDERR: Set_Allocate_Atom2CPU.c:531: warning: ignoring #pragma optimization_level [-Wunknown-pragmas] BUILDSTDERR: #pragma optimization_level 1 BUILDSTDERR: BUILDSTDERR: In file included from Set_Allocate_Atom2CPU.c:17: BUILDSTDERR: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined BUILDSTDERR: inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); BUILDSTDERR: ^~~~~~~~~~~~~~~~ BUILDSTDERR: Set_Allocate_Atom2CPU.c:20:13: warning: 'Output_Atom2CPU' declared 'static' but never defined [-Wunused-function] BUILDSTDERR: static void Output_Atom2CPU(); BUILDSTDERR: ^~~~~~~~~~~~~~~ BUILDSTDERR: In file included from Set_Allocate_Atom2CPU.c:17: BUILDSTDERR: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] BUILDSTDERR: static int NBLK=128; BUILDSTDERR: ^~~~ BUILDSTDERR: In file included from Set_Allocate_Atom2CPU.c:17: BUILDSTDERR: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] BUILDSTDERR: static int fundamentalNum[4]={2,3,5,7}; BUILDSTDERR: ^~~~~~~~~~~~~~ BUILDSTDERR: openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] BUILDSTDERR: static int NfundamentalNum=4; BUILDSTDERR: ^~~~~~~~~~~~~~~ BUILDSTDERR: openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] BUILDSTDERR: static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ BUILDSTDERR: ^~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -Dnosse -fopenmp -I./liberi-091216/source -c Cutoff.c BUILDSTDERR: Set_Allocate_Atom2CPU.c: In function 'Set_Allocate_Atom2CPU': BUILDSTDERR: Set_Allocate_Atom2CPU.c:269:17: warning: 'k0' may be used uninitialized in this function [-Wmaybe-uninitialized] BUILDSTDERR: if ( (((k0+1)\n");fflush(stdout); BUILDSTDERR: ^~ BUILDSTDERR: TRAN_RestartFile.c:141:52: note: ...this statement, but the latter is misleadingly indented as if it were guarded by the 'if' BUILDSTDERR: if (myid==Host_ID) printf("\n");fflush(stdout); BUILDSTDERR: ^~~~~~ BUILDSTDERR: TRAN_RestartFile.c:136:21: warning: unused variable 'ID' [-Wunused-variable] BUILDSTDERR: int numprocs,myid,ID; BUILDSTDERR: ^~ BUILDSTDERR: TRAN_RestartFile.c:133:13: warning: unused variable 'size' [-Wunused-variable] BUILDSTDERR: int size1,size; BUILDSTDERR: ^~~~ BUILDSTDERR: TRAN_RestartFile.c:130:18: warning: unused variable 'i2_vec' [-Wunused-variable] BUILDSTDERR: int i_vec[100],i2_vec[2]; BUILDSTDERR: ^~~~~~ BUILDSTDERR: TRAN_RestartFile.c: In function 'TRAN_RestartFile': BUILDSTDERR: TRAN_RestartFile.c:525:21: warning: unused variable 'ID' [-Wunused-variable] BUILDSTDERR: int numprocs,myid,ID; BUILDSTDERR: ^~ BUILDSTDERR: TRAN_RestartFile.c: In function 'TRAN_Input_HKS': BUILDSTDERR: TRAN_RestartFile.c:156:3: warning: ignoring return value of 'fread', declared with attribute warn_unused_result [-Wunused-result] BUILDSTDERR: fread(i_vec,sizeof(int),2,fp); BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: TRAN_RestartFile.c:160:3: warning: ignoring return value of 'fread', declared with attribute warn_unused_result [-Wunused-result] BUILDSTDERR: fread(i_vec,sizeof(int),12,fp); BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: TRAN_RestartFile.c:198:3: warning: ignoring return value of 'fread', declared with attribute warn_unused_result [-Wunused-result] BUILDSTDERR: fread(d_vec,sizeof(double),19+3+3*atomnum_t+1,fp); BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: TRAN_RestartFile.c:243:3: warning: ignoring return value of 'fread', declared with attribute warn_unused_result [-Wunused-result] BUILDSTDERR: fread(WhatSpecies_t, sizeof(int), atomnum_t+1, fp); BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: TRAN_RestartFile.c:246:3: warning: ignoring return value of 'fread', declared with attribute warn_unused_result [-Wunused-result] BUILDSTDERR: fread(Spe_Total_CNO_t, sizeof(int), SpeciesNum_t, fp); BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: TRAN_RestartFile.c:249:3: warning: ignoring return value of 'fread', declared with attribute warn_unused_result [-Wunused-result] BUILDSTDERR: fread(Spe_Total_NO_t,sizeof(int),SpeciesNum_t,fp); BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: TRAN_RestartFile.c:252:3: warning: ignoring return value of 'fread', declared with attribute warn_unused_result [-Wunused-result] BUILDSTDERR: fread(FNAN_t,sizeof(int),atomnum_t+1,fp); BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: TRAN_RestartFile.c:258:5: warning: ignoring return value of 'fread', declared with attribute warn_unused_result [-Wunused-result] BUILDSTDERR: fread(natn_t[i],sizeof(int),size1,fp); BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: TRAN_RestartFile.c:264:5: warning: ignoring return value of 'fread', declared with attribute warn_unused_result [-Wunused-result] BUILDSTDERR: fread(ncn_t[i],sizeof(int),size1,fp); BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: TRAN_RestartFile.c:284:3: warning: ignoring return value of 'fread', declared with attribute warn_unused_result [-Wunused-result] BUILDSTDERR: fread(ia_vec,sizeof(int),size1,fp); BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: TRAN_RestartFile.c:331:11: warning: ignoring return value of 'fread', declared with attribute warn_unused_result [-Wunused-result] BUILDSTDERR: fread(OLP_t[k][Mc_AN][h_AN][i],sizeof(double),tno1,fp); BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: TRAN_RestartFile.c:397:11: warning: ignoring return value of 'fread', declared with attribute warn_unused_result [-Wunused-result] BUILDSTDERR: fread(H_t[k][Mc_AN][h_AN][i],sizeof(double),tno1,fp); BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: TRAN_RestartFile.c:437:11: warning: ignoring return value of 'fread', declared with attribute warn_unused_result [-Wunused-result] BUILDSTDERR: fread(iHNL_t[k][Mc_AN][h_AN][i],sizeof(double),tno1,fp); BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: TRAN_RestartFile.c:479:13: warning: ignoring return value of 'fread', declared with attribute warn_unused_result [-Wunused-result] BUILDSTDERR: fread(DM_t[m][k][Mc_AN][h_AN][i],sizeof(double),tno1,fp); BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: TRAN_RestartFile.c:488:3: warning: ignoring return value of 'fread', declared with attribute warn_unused_result [-Wunused-result] BUILDSTDERR: fread(dDen_Grid_t, sizeof(double), N,fp); BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: TRAN_RestartFile.c:493:3: warning: ignoring return value of 'fread', declared with attribute warn_unused_result [-Wunused-result] BUILDSTDERR: fread(dVHart_Grid_t,sizeof(double), N,fp); BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -Dnosse -fopenmp -I./liberi-091216/source -c TRAN_Calc_CentGreen.c mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -Dnosse -fopenmp -I./liberi-091216/source -c TRAN_Input_std.c BUILDSTDERR: TRAN_Input_std.c: In function 'TRAN_Input_std': BUILDSTDERR: TRAN_Input_std.c:43:8: warning: unused variable 'buf' [-Wunused-variable] BUILDSTDERR: char buf[MAXBUF]; BUILDSTDERR: ^~~ BUILDSTDERR: TRAN_Input_std.c:38:9: warning: unused variable 'fp' [-Wunused-variable] BUILDSTDERR: FILE *fp; BUILDSTDERR: ^~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -Dnosse -fopenmp -I./liberi-091216/source -c TRAN_Set_CentOverlap.c BUILDSTDERR: TRAN_Set_CentOverlap.c: In function 'TRAN_Set_CentOverlap': BUILDSTDERR: TRAN_Set_CentOverlap.c:115:19: warning: unused variable 'h0' [-Wunused-variable] BUILDSTDERR: double tmp,s0,h0; BUILDSTDERR: ^~ BUILDSTDERR: TRAN_Set_CentOverlap.c:115:16: warning: unused variable 's0' [-Wunused-variable] BUILDSTDERR: double tmp,s0,h0; BUILDSTDERR: ^~ BUILDSTDERR: TRAN_Set_CentOverlap.c:115:12: warning: unused variable 'tmp' [-Wunused-variable] BUILDSTDERR: double tmp,s0,h0; BUILDSTDERR: ^~~ BUILDSTDERR: TRAN_Set_CentOverlap.c:110:9: warning: unused variable 'MA_AN' [-Wunused-variable] BUILDSTDERR: int MA_AN,GA_AN, wanA, tnoA, Anum; BUILDSTDERR: ^~~~~ BUILDSTDERR: TRAN_Set_CentOverlap.c:184:11: warning: unused variable 'MA_AN' [-Wunused-variable] BUILDSTDERR: int MA_AN, GA_AN, wanA, tnoA, Anum; BUILDSTDERR: ^~~~~ BUILDSTDERR: TRAN_Set_CentOverlap.c:234:11: warning: unused variable 'MA_AN' [-Wunused-variable] BUILDSTDERR: int MA_AN, GA_AN, wanA, tnoA, Anum; BUILDSTDERR: ^~~~~ BUILDSTDERR: TRAN_Set_CentOverlap.c:287:11: warning: unused variable 'MA_AN' [-Wunused-variable] BUILDSTDERR: int MA_AN, GA_AN, wanA, tnoA, Anum, GA_AN_e, Anum_e; BUILDSTDERR: ^~~~~ BUILDSTDERR: TRAN_Set_CentOverlap.c:332:11: warning: unused variable 'MA_AN' [-Wunused-variable] BUILDSTDERR: int MA_AN, GA_AN, wanA, tnoA, Anum, GA_AN_e, Anum_e; BUILDSTDERR: ^~~~~ BUILDSTDERR: Generate_Wannier.c: In function 'Output_WF_Spread': BUILDSTDERR: Generate_Wannier.c:7940:18: warning: '%s' directive writing up to 499 bytes into a region of size 300 [-Wformat-overflow=] BUILDSTDERR: sprintf(fname,"%s%s.wfinfo",filepath,filename); BUILDSTDERR: ^~ ~~~~~~~~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from Generate_Wannier.c:13: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 8 and 1006 bytes into a destination of size 300 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -Dnosse -fopenmp -I./liberi-091216/source -c TRAN_Calc_CentGreenLesser.c BUILDSTDERR: TRAN_Calc_CentGreenLesser.c: In function 'TRAN_Calc_CentGreenLesser': BUILDSTDERR: TRAN_Calc_CentGreenLesser.c:57:7: warning: unused variable 'side' [-Wunused-variable] BUILDSTDERR: int side; BUILDSTDERR: ^~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -Dnosse -fopenmp -I./liberi-091216/source -c TRAN_Input_std_Atoms.c BUILDSTDERR: Generate_Wannier.c: In function 'Wannier_Interpolation': BUILDSTDERR: Generate_Wannier.c:9051:20: warning: '%s' directive writing up to 499 bytes into a region of size 300 [-Wformat-overflow=] BUILDSTDERR: sprintf(fname,"%s%s.HWR",filepath,filename); BUILDSTDERR: ^~ ~~~~~~~~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from Generate_Wannier.c:13: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 5 and 1003 bytes into a destination of size 300 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: Generate_Wannier.c:9170:20: warning: '%s' directive writing up to 499 bytes into a region of size 300 [-Wformat-overflow=] BUILDSTDERR: sprintf(fname,"%s%s.Wannier_Band",filepath,filename); BUILDSTDERR: ^~ ~~~~~~~~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from Generate_Wannier.c:13: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 14 and 1012 bytes into a destination of size 300 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: TRAN_Input_std_Atoms.c: In function 'TRAN_Input_std_Atoms': BUILDSTDERR: TRAN_Input_std_Atoms.c:114:7: warning: suggest parentheses around assignment used as truth value [-Wparentheses] BUILDSTDERR: if (fp=input_find("' or provide a declaration of 'memset' BUILDSTDERR: DFTD3vdW_init.c:23:1: BUILDSTDERR: +#include BUILDSTDERR: BUILDSTDERR: DFTD3vdW_init.c:33502:3: BUILDSTDERR: memset( maxcn_dftD, -1, sizeof( maxcn_dftD) ); BUILDSTDERR: ^~~~~~ BUILDSTDERR: DFTD3vdW_init.c:33502:33: warning: argument to 'sizeof' in 'memset' call is the same expression as the destination; did you mean to dereference it? [-Wsizeof-pointer-memaccess] BUILDSTDERR: memset( maxcn_dftD, -1, sizeof( maxcn_dftD) ); BUILDSTDERR: ^ BUILDSTDERR: DFTD3vdW_init.c:33503:34: warning: argument to 'sizeof' in 'memset' call is the same expression as the destination; did you mean to dereference it? [-Wsizeof-pointer-memaccess] BUILDSTDERR: memset( rcov_dftD, -1.0, sizeof( rcov_dftD) ); BUILDSTDERR: ^ BUILDSTDERR: DFTD3vdW_init.c:33504:34: warning: argument to 'sizeof' in 'memset' call is the same expression as the destination; did you mean to dereference it? [-Wsizeof-pointer-memaccess] BUILDSTDERR: memset( r2r4_dftD, -1.0, sizeof( r2r4_dftD) ); BUILDSTDERR: ^ BUILDSTDERR: DFTD3vdW_init.c:33666:5: warning: this 'if' clause does not guard... [-Wmisleading-indentation] BUILDSTDERR: if(DFTD3_damp_dftD==1)printf(" alp6=%f, alp8=%f, sr6=%f\n",alp6_dftD,alp8_dftD,sr6_dftD);fflush(stdout); BUILDSTDERR: ^~ BUILDSTDERR: DFTD3vdW_init.c:33666:109: note: ...this statement, but the latter is misleadingly indented as if it were guarded by the 'if' BUILDSTDERR: if(DFTD3_damp_dftD==1)printf(" alp6=%f, alp8=%f, sr6=%f\n",alp6_dftD,alp8_dftD,sr6_dftD);fflush(stdout); BUILDSTDERR: ^~~~~~ BUILDSTDERR: DFTD3vdW_init.c:33667:5: warning: this 'if' clause does not guard... [-Wmisleading-indentation] BUILDSTDERR: if(DFTD3_damp_dftD==2)printf(" a1=%f, a2=%f\n",a1_dftD,a2_dftD);fflush(stdout); BUILDSTDERR: ^~ BUILDSTDERR: DFTD3vdW_init.c:33667:84: note: ...this statement, but the latter is misleadingly indented as if it were guarded by the 'if' BUILDSTDERR: if(DFTD3_damp_dftD==2)printf(" a1=%f, a2=%f\n",a1_dftD,a2_dftD);fflush(stdout); BUILDSTDERR: ^~~~~~ BUILDSTDERR: DFTD3vdW_init.c:35:13: warning: unused variable 'l' [-Wunused-variable] BUILDSTDERR: int i,j,k,l,iZ,jZ; BUILDSTDERR: ^ BUILDSTDERR: DFTD3vdW_init.c:34:19: warning: unused variable 'templen' [-Wunused-variable] BUILDSTDERR: double maxlentv,templen; BUILDSTDERR: ^~~~~~~ BUILDSTDERR: DFTD3vdW_init.c:34:10: warning: unused variable 'maxlentv' [-Wunused-variable] BUILDSTDERR: double maxlentv,templen; BUILDSTDERR: ^~~~~~~~ BUILDSTDERR: In file included from DFTD3vdW_init.c:20: BUILDSTDERR: DFTD3vdW_init.c: At top level: BUILDSTDERR: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined BUILDSTDERR: inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); BUILDSTDERR: ^~~~~~~~~~~~~~~~ BUILDSTDERR: neb.c: In function 'Update_Coordinates': BUILDSTDERR: neb.c:1661:24: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] BUILDSTDERR: sprintf(fileOPT,"%s%s.neb.opt",filepath,system_name); BUILDSTDERR: ^~ ~~~~~~~~~~~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from neb.c:16: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 9 and 1007 bytes into a destination of size 500 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: neb.c:1694:22: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] BUILDSTDERR: sprintf(fileE,"%s%s.neb.ene",filepath,system_name); BUILDSTDERR: ^~ ~~~~~~~~~~~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from neb.c:16: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 9 and 1007 bytes into a destination of size 500 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: In file included from DFTD3vdW_init.c:20: BUILDSTDERR: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] BUILDSTDERR: static int NBLK=128; BUILDSTDERR: ^~~~ BUILDSTDERR: In file included from DFTD3vdW_init.c:20: BUILDSTDERR: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] BUILDSTDERR: static int fundamentalNum[4]={2,3,5,7}; BUILDSTDERR: ^~~~~~~~~~~~~~ BUILDSTDERR: openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] BUILDSTDERR: static int NfundamentalNum=4; BUILDSTDERR: ^~~~~~~~~~~~~~~ BUILDSTDERR: openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] BUILDSTDERR: static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ BUILDSTDERR: ^~~~~~~~~~~~~~ BUILDSTDERR: neb.c: In function 'neb': BUILDSTDERR: neb.c:947:30: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] BUILDSTDERR: sprintf(file_neb_utot,"%s%s_0_rst/%s.neb.utot",filepath,system_name,system_name); BUILDSTDERR: ^~ ~~~~~~~~~~~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from neb.c:16: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 17 and 1514 bytes into a destination of size 500 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: neb.c:1000:21: warning: '%i' directive writing between 1 and 11 bytes into a region of size between 0 and 499 [-Wformat-overflow=] BUILDSTDERR: sprintf(fname1,"%s_%i",fname_original,index_images); BUILDSTDERR: ^~ BUILDSTDERR: neb.c:1000:17: note: directive argument in the range [-2147483647, 2147483647] BUILDSTDERR: sprintf(fname1,"%s_%i",fname_original,index_images); BUILDSTDERR: ^~~~~~~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from neb.c:16: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 512 bytes into a destination of size 500 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: neb.c:981:23: warning: '%i' directive writing between 1 and 11 bytes into a region of size between 0 and 499 [-Wformat-overflow=] BUILDSTDERR: sprintf(fname1,"%s_%i",fname_original,index_images); BUILDSTDERR: ^~ BUILDSTDERR: neb.c:981:19: note: directive argument in the range [-2147483647, 2147483647] BUILDSTDERR: sprintf(fname1,"%s_%i",fname_original,index_images); BUILDSTDERR: ^~~~~~~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from neb.c:16: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 512 bytes into a destination of size 500 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: neb.c:981:23: warning: '%i' directive writing 1 byte into a region of size between 0 and 499 [-Wformat-overflow=] BUILDSTDERR: sprintf(fname1,"%s_%i",fname_original,index_images); BUILDSTDERR: ^~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from neb.c:16: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 502 bytes into a destination of size 500 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: neb.c:1044:27: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] BUILDSTDERR: sprintf(file_neb_utot,"%s%s_0_rst/%s.neb.utot",filepath,system_name,system_name); BUILDSTDERR: ^~ ~~~~~~~~~~~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from neb.c:16: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 17 and 1514 bytes into a destination of size 500 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: neb.c:1105:23: warning: '%i' directive writing between 1 and 11 bytes into a region of size between 0 and 499 [-Wformat-overflow=] BUILDSTDERR: sprintf(fname1,"%s_%i",fname_original,myworld3+1+(h-1)*PN); BUILDSTDERR: ^~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from neb.c:16: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 512 bytes into a destination of size 500 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: neb.c:1108:23: warning: '%i' directive writing between 1 and 11 bytes into a region of size between 0 and 499 [-Wformat-overflow=] BUILDSTDERR: sprintf(fname1,"%s_%i",fname_original,myworld1+1+(h-1)*PN); BUILDSTDERR: ^~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from neb.c:16: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 512 bytes into a destination of size 500 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: neb.c:575:32: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] BUILDSTDERR: sprintf(file_neb_utot,"%s%s_0_rst/%s.neb.utot",filepath,system_name,system_name); BUILDSTDERR: ^~ ~~~~~~~~~~~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from neb.c:16: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 17 and 1514 bytes into a destination of size 500 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: neb.c:607:23: warning: '%i' directive writing between 1 and 11 bytes into a region of size between 0 and 499 [-Wformat-overflow=] BUILDSTDERR: sprintf(fname1,"%s_%i",fname_original,index_images); BUILDSTDERR: ^~ BUILDSTDERR: neb.c:607:19: note: directive argument in the range [-2147483647, 2147483647] BUILDSTDERR: sprintf(fname1,"%s_%i",fname_original,index_images); BUILDSTDERR: ^~~~~~~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from neb.c:16: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 512 bytes into a destination of size 500 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: neb.c:651:36: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] BUILDSTDERR: sprintf(file_neb_utot,"%s%s_0_rst/%s.neb.utot",filepath,system_name,system_name); BUILDSTDERR: ^~ ~~~~~~~~~~~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from neb.c:16: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 17 and 1514 bytes into a destination of size 500 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: neb.c:708:25: warning: '%i' directive writing between 1 and 11 bytes into a region of size between 0 and 499 [-Wformat-overflow=] BUILDSTDERR: sprintf(fname1,"%s_%i",fname_original,myworld3+1+(h-1)*numprocs); BUILDSTDERR: ^~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from neb.c:16: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 512 bytes into a destination of size 500 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: neb.c:711:25: warning: '%i' directive writing between 1 and 11 bytes into a region of size between 0 and 499 [-Wformat-overflow=] BUILDSTDERR: sprintf(fname1,"%s_%i",fname_original,myworld1+1+(h-1)*numprocs); BUILDSTDERR: ^~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from neb.c:16: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 512 bytes into a destination of size 500 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: neb.c:238:32: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] BUILDSTDERR: sprintf(file_neb_utot,"%s%s_0_rst/%s.neb.utot",filepath,system_name,system_name); BUILDSTDERR: ^~ ~~~~~~~~~~~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from neb.c:16: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 17 and 1514 bytes into a destination of size 500 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: neb.c:270:23: warning: '%i' directive writing between 1 and 11 bytes into a region of size between 0 and 499 [-Wformat-overflow=] BUILDSTDERR: sprintf(fname1,"%s_%i",fname_original,index_images); BUILDSTDERR: ^~ BUILDSTDERR: neb.c:270:19: note: directive argument in the range [-2147483647, 2147483647] BUILDSTDERR: sprintf(fname1,"%s_%i",fname_original,index_images); BUILDSTDERR: ^~~~~~~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from neb.c:16: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 512 bytes into a destination of size 500 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: neb.c:238:32: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] BUILDSTDERR: sprintf(file_neb_utot,"%s%s_0_rst/%s.neb.utot",filepath,system_name,system_name); BUILDSTDERR: ^~ ~~~~~~~~~~~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from neb.c:16: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 17 and 1514 bytes into a destination of size 500 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: neb.c:316:23: warning: '%i' directive writing 1 byte into a region of size between 0 and 499 [-Wformat-overflow=] BUILDSTDERR: sprintf(fname1,"%s_%i",fname_original,index_images); BUILDSTDERR: ^~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from neb.c:16: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 502 bytes into a destination of size 500 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: neb.c:323:23: warning: '%i' directive writing between 1 and 11 bytes into a region of size between 0 and 499 [-Wformat-overflow=] BUILDSTDERR: sprintf(fname1,"%s_%i",fname_original,index_images); BUILDSTDERR: ^~ BUILDSTDERR: neb.c:323:19: note: directive argument in the range [-2147483647, 2147483647] BUILDSTDERR: sprintf(fname1,"%s_%i",fname_original,index_images); BUILDSTDERR: ^~~~~~~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from neb.c:16: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 512 bytes into a destination of size 500 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: neb.c:333:36: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] BUILDSTDERR: sprintf(file_neb_utot,"%s%s_0_rst/%s.neb.utot",filepath,system_name,system_name); BUILDSTDERR: ^~ ~~~~~~~~~~~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from neb.c:16: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 17 and 1514 bytes into a destination of size 500 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: neb.c:432:25: warning: '%i' directive writing between 1 and 10 bytes into a region of size between 0 and 499 [-Wformat-overflow=] BUILDSTDERR: sprintf(fname1,"%s_%i",fname_original,p); BUILDSTDERR: ^~ BUILDSTDERR: neb.c:432:21: note: directive argument in the range [1, 2147483647] BUILDSTDERR: sprintf(fname1,"%s_%i",fname_original,p); BUILDSTDERR: ^~~~~~~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from neb.c:16: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 511 bytes into a destination of size 500 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: neb.c:370:23: warning: '%i' directive writing between 1 and 11 bytes into a region of size between 0 and 499 [-Wformat-overflow=] BUILDSTDERR: sprintf(fname1,"%s_%i",fname_original,myworld1+1); BUILDSTDERR: ^~ BUILDSTDERR: neb.c:370:19: note: directive argument in the range [-2147483647, 2147483647] BUILDSTDERR: sprintf(fname1,"%s_%i",fname_original,myworld1+1); BUILDSTDERR: ^~~~~~~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from neb.c:16: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 512 bytes into a destination of size 500 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: neb.c:1115:29: warning: 'MPI_CommWD3' may be used uninitialized in this function [-Wmaybe-uninitialized] BUILDSTDERR: neb_run( argv,MPI_CommWD3[myworld3],myworld3+1+(h-1)*PN,neb_atom_coordinates, BUILDSTDERR: ^ BUILDSTDERR: neb.c:984:29: warning: 'MPI_CommWD2' may be used uninitialized in this function [-Wmaybe-uninitialized] BUILDSTDERR: neb_run( argv,MPI_CommWD2[myworld2],index_images,neb_atom_coordinates, BUILDSTDERR: ^ BUILDSTDERR: neb.c:1240:5: warning: 'Comm_World_StartID2' may be used uninitialized in this function [-Wmaybe-uninitialized] BUILDSTDERR: free(Comm_World_StartID2); BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: neb.c:1241:5: warning: 'NPROCS_WD2' may be used uninitialized in this function [-Wmaybe-uninitialized] BUILDSTDERR: free(NPROCS_WD2); BUILDSTDERR: ^~~~~~~~~~~~~~~~ BUILDSTDERR: neb.c:1023:19: warning: 'Comm_World2' may be used uninitialized in this function [-Wmaybe-uninitialized] BUILDSTDERR: if (Comm_World2[i]==1){ BUILDSTDERR: ~~~~~~~~~~~^~~ BUILDSTDERR: neb.c:1243:5: warning: 'NPROCS_ID2' may be used uninitialized in this function [-Wmaybe-uninitialized] BUILDSTDERR: free(NPROCS_ID2); BUILDSTDERR: ^~~~~~~~~~~~~~~~ BUILDSTDERR: neb.c:473:2: warning: 'MPI_CommWD1' may be used uninitialized in this function [-Wmaybe-uninitialized] BUILDSTDERR: MPI_Comm_free(&MPI_CommWD1[myworld1]); BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: neb.c:475:2: warning: 'Comm_World_StartID1' may be used uninitialized in this function [-Wmaybe-uninitialized] BUILDSTDERR: free(Comm_World_StartID1); BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: neb.c:476:2: warning: 'NPROCS_WD1' may be used uninitialized in this function [-Wmaybe-uninitialized] BUILDSTDERR: free(NPROCS_WD1); BUILDSTDERR: ^~~~~~~~~~~~~~~~ BUILDSTDERR: neb.c:477:2: warning: 'Comm_World1' may be used uninitialized in this function [-Wmaybe-uninitialized] BUILDSTDERR: free(Comm_World1); BUILDSTDERR: ^~~~~~~~~~~~~~~~~ BUILDSTDERR: neb.c:478:2: warning: 'NPROCS_ID1' may be used uninitialized in this function [-Wmaybe-uninitialized] BUILDSTDERR: free(NPROCS_ID1); BUILDSTDERR: ^~~~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -Dnosse -fopenmp -I./liberi-091216/source -c neb_run.c BUILDSTDERR: In file included from neb_run.c:21: BUILDSTDERR: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined BUILDSTDERR: inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); BUILDSTDERR: ^~~~~~~~~~~~~~~~ BUILDSTDERR: In file included from neb_run.c:21: BUILDSTDERR: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] BUILDSTDERR: static int NBLK=128; BUILDSTDERR: ^~~~ BUILDSTDERR: In file included from neb_run.c:21: BUILDSTDERR: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] BUILDSTDERR: static int fundamentalNum[4]={2,3,5,7}; BUILDSTDERR: ^~~~~~~~~~~~~~ BUILDSTDERR: openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] BUILDSTDERR: static int NfundamentalNum=4; BUILDSTDERR: ^~~~~~~~~~~~~~~ BUILDSTDERR: openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] BUILDSTDERR: static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ BUILDSTDERR: ^~~~~~~~~~~~~~ BUILDSTDERR: neb_run.c: In function 'neb_run': BUILDSTDERR: neb_run.c:73:25: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] BUILDSTDERR: sprintf(fileMemory,"%s%s.memory%i",filepath,filename,myid); BUILDSTDERR: ^~ ~~~~~~~~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from neb_run.c:12: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 9 and 1017 bytes into a destination of size 500 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -Dnosse -fopenmp -I./liberi-091216/source -c neb_check.c BUILDSTDERR: In file included from neb_check.c:19: BUILDSTDERR: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined BUILDSTDERR: inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); BUILDSTDERR: ^~~~~~~~~~~~~~~~ BUILDSTDERR: In file included from neb_check.c:19: BUILDSTDERR: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] BUILDSTDERR: static int NBLK=128; BUILDSTDERR: ^~~~ BUILDSTDERR: In file included from neb_check.c:19: BUILDSTDERR: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] BUILDSTDERR: static int fundamentalNum[4]={2,3,5,7}; BUILDSTDERR: ^~~~~~~~~~~~~~ BUILDSTDERR: openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] BUILDSTDERR: static int NfundamentalNum=4; BUILDSTDERR: ^~~~~~~~~~~~~~~ BUILDSTDERR: openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] BUILDSTDERR: static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ BUILDSTDERR: ^~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -Dnosse -fopenmp -I./liberi-091216/source -c cellopt.c mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -Dnosse -fopenmp -I./liberi-091216/source -c TRAN_Allocate_NC.c BUILDSTDERR: cellopt.c: In function 'cellopt': BUILDSTDERR: cellopt.c:32:7: warning: unused variable 'i_vec' [-Wunused-variable] BUILDSTDERR: int i_vec[40]; BUILDSTDERR: ^~~~~ BUILDSTDERR: cellopt.c:31:9: warning: unused variable 's_vec' [-Wunused-variable] BUILDSTDERR: char *s_vec[40]; BUILDSTDERR: ^~~~~ BUILDSTDERR: cellopt.c:30:11: warning: unused variable 'flag' [-Wunused-variable] BUILDSTDERR: int i,j,flag; BUILDSTDERR: ^~~~ BUILDSTDERR: cellopt.c:30:9: warning: unused variable 'j' [-Wunused-variable] BUILDSTDERR: int i,j,flag; BUILDSTDERR: ^ BUILDSTDERR: cellopt.c:30:7: warning: unused variable 'i' [-Wunused-variable] BUILDSTDERR: int i,j,flag; BUILDSTDERR: ^ BUILDSTDERR: cellopt.c: In function 'CellCub': BUILDSTDERR: cellopt.c:55:15: warning: unused variable 'fileDRC' [-Wunused-variable] BUILDSTDERR: static char fileDRC[YOUSO10] = ".md"; BUILDSTDERR: ^~~~~~~ BUILDSTDERR: cellopt.c:54:15: warning: unused variable 'fileE' [-Wunused-variable] BUILDSTDERR: static char fileE[YOUSO10] = ".ene"; BUILDSTDERR: ^~~~~ BUILDSTDERR: cellopt.c:52:20: warning: variable 'Cell_Volume0' set but not used [-Wunused-but-set-variable] BUILDSTDERR: double tv0[4][4],Cell_Volume0; BUILDSTDERR: ^~~~~~~~~~~~ BUILDSTDERR: cellopt.c:49:48: warning: unused variable 'v1' [-Wunused-variable] BUILDSTDERR: double *a,*b,len,len0,gf,gf0,gf1,v_step,v,v0,v1; BUILDSTDERR: ^~ BUILDSTDERR: cellopt.c:49:45: warning: unused variable 'v0' [-Wunused-variable] BUILDSTDERR: double *a,*b,len,len0,gf,gf0,gf1,v_step,v,v0,v1; BUILDSTDERR: ^~ BUILDSTDERR: cellopt.c:49:36: warning: unused variable 'v_step' [-Wunused-variable] BUILDSTDERR: double *a,*b,len,len0,gf,gf0,gf1,v_step,v,v0,v1; BUILDSTDERR: ^~~~~~ BUILDSTDERR: cellopt.c:49:32: warning: unused variable 'gf1' [-Wunused-variable] BUILDSTDERR: double *a,*b,len,len0,gf,gf0,gf1,v_step,v,v0,v1; BUILDSTDERR: ^~~ BUILDSTDERR: cellopt.c:49:28: warning: unused variable 'gf0' [-Wunused-variable] BUILDSTDERR: double *a,*b,len,len0,gf,gf0,gf1,v_step,v,v0,v1; BUILDSTDERR: ^~~ BUILDSTDERR: cellopt.c:47:21: warning: unused variable 'ID' [-Wunused-variable] BUILDSTDERR: int myid,numprocs,ID; BUILDSTDERR: ^~ BUILDSTDERR: cellopt.c:44:24: warning: unused variable 'po' [-Wunused-variable] BUILDSTDERR: int i,j,I,INFO,Gc_AN,po; BUILDSTDERR: ^~ BUILDSTDERR: cellopt.c: In function 'CellTet': BUILDSTDERR: cellopt.c:257:15: warning: unused variable 'fileDRC' [-Wunused-variable] BUILDSTDERR: static char fileDRC[YOUSO10] = ".md"; BUILDSTDERR: ^~~~~~~ BUILDSTDERR: cellopt.c:256:15: warning: unused variable 'fileE' [-Wunused-variable] BUILDSTDERR: static char fileE[YOUSO10] = ".ene"; BUILDSTDERR: ^~~~~ BUILDSTDERR: cellopt.c:254:20: warning: variable 'Cell_Volume0' set but not used [-Wunused-but-set-variable] BUILDSTDERR: double tv0[4][4],Cell_Volume0; BUILDSTDERR: ^~~~~~~~~~~~ BUILDSTDERR: cellopt.c:252:48: warning: unused variable 'v1' [-Wunused-variable] BUILDSTDERR: double *a,*b,len,len0,gf,gf0,gf1,v_step,v,v0,v1; BUILDSTDERR: ^~ BUILDSTDERR: cellopt.c:252:45: warning: unused variable 'v0' [-Wunused-variable] BUILDSTDERR: double *a,*b,len,len0,gf,gf0,gf1,v_step,v,v0,v1; BUILDSTDERR: ^~ BUILDSTDERR: cellopt.c:252:43: warning: unused variable 'v' [-Wunused-variable] BUILDSTDERR: double *a,*b,len,len0,gf,gf0,gf1,v_step,v,v0,v1; BUILDSTDERR: ^ BUILDSTDERR: cellopt.c:252:36: warning: unused variable 'v_step' [-Wunused-variable] BUILDSTDERR: double *a,*b,len,len0,gf,gf0,gf1,v_step,v,v0,v1; BUILDSTDERR: ^~~~~~ BUILDSTDERR: cellopt.c:252:32: warning: unused variable 'gf1' [-Wunused-variable] BUILDSTDERR: double *a,*b,len,len0,gf,gf0,gf1,v_step,v,v0,v1; BUILDSTDERR: ^~~ BUILDSTDERR: cellopt.c:252:28: warning: unused variable 'gf0' [-Wunused-variable] BUILDSTDERR: double *a,*b,len,len0,gf,gf0,gf1,v_step,v,v0,v1; BUILDSTDERR: ^~~ BUILDSTDERR: cellopt.c:252:25: warning: unused variable 'gf' [-Wunused-variable] BUILDSTDERR: double *a,*b,len,len0,gf,gf0,gf1,v_step,v,v0,v1; BUILDSTDERR: ^~ BUILDSTDERR: cellopt.c:252:16: warning: unused variable 'len' [-Wunused-variable] BUILDSTDERR: double *a,*b,len,len0,gf,gf0,gf1,v_step,v,v0,v1; BUILDSTDERR: ^~~ BUILDSTDERR: cellopt.c:249:21: warning: unused variable 'ID' [-Wunused-variable] BUILDSTDERR: int myid,numprocs,ID; BUILDSTDERR: ^~ BUILDSTDERR: cellopt.c:246:42: warning: unused variable 'po' [-Wunused-variable] BUILDSTDERR: int i,j,i1,i2,j1,j2,k1,k2,I,INFO,Gc_AN,po,Imin; BUILDSTDERR: ^~ BUILDSTDERR: In file included from cellopt.c:18: BUILDSTDERR: cellopt.c: At top level: BUILDSTDERR: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined BUILDSTDERR: inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); BUILDSTDERR: ^~~~~~~~~~~~~~~~ BUILDSTDERR: cellopt.c:256:15: warning: 'fileE' defined but not used [-Wunused-variable] BUILDSTDERR: static char fileE[YOUSO10] = ".ene"; BUILDSTDERR: ^~~~~ BUILDSTDERR: cellopt.c:257:15: warning: 'fileDRC' defined but not used [-Wunused-variable] BUILDSTDERR: static char fileDRC[YOUSO10] = ".md"; BUILDSTDERR: ^~~~~~~ BUILDSTDERR: cellopt.c:54:15: warning: 'fileE' defined but not used [-Wunused-variable] BUILDSTDERR: static char fileE[YOUSO10] = ".ene"; BUILDSTDERR: ^~~~~ BUILDSTDERR: cellopt.c:55:15: warning: 'fileDRC' defined but not used [-Wunused-variable] BUILDSTDERR: static char fileDRC[YOUSO10] = ".md"; BUILDSTDERR: ^~~~~~~ BUILDSTDERR: In file included from cellopt.c:18: BUILDSTDERR: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] BUILDSTDERR: static int NBLK=128; BUILDSTDERR: ^~~~ BUILDSTDERR: In file included from cellopt.c:18: BUILDSTDERR: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] BUILDSTDERR: static int fundamentalNum[4]={2,3,5,7}; BUILDSTDERR: ^~~~~~~~~~~~~~ BUILDSTDERR: openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] BUILDSTDERR: static int NfundamentalNum=4; BUILDSTDERR: ^~~~~~~~~~~~~~~ BUILDSTDERR: openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] BUILDSTDERR: static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ BUILDSTDERR: ^~~~~~~~~~~~~~ BUILDSTDERR: TRAN_Allocate_NC.c: In function 'TRAN_Allocate_Cregion_NC': BUILDSTDERR: TRAN_Allocate_NC.c:53:8: warning: unused variable 'MP' [-Wunused-variable] BUILDSTDERR: int *MP; /* dummy */ BUILDSTDERR: ^~ BUILDSTDERR: TRAN_Allocate_NC.c: In function 'TRAN_Allocate_Lead_Region_NC': BUILDSTDERR: TRAN_Allocate_NC.c:103:9: warning: unused variable 'k' [-Wunused-variable] BUILDSTDERR: int i,k,n2,iside,num[2]; BUILDSTDERR: ^ BUILDSTDERR: TRAN_Allocate_NC.c:102:8: warning: unused variable 'MP' [-Wunused-variable] BUILDSTDERR: int *MP; /* dummy */ BUILDSTDERR: ^~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -Dnosse -fopenmp -I./liberi-091216/source -c TRAN_DFT_NC.c BUILDSTDERR: cellopt.c: In function 'CellTet': BUILDSTDERR: cellopt.c:537:9: warning: 'Imin' may be used uninitialized in this function [-Wmaybe-uninitialized] BUILDSTDERR: A = His_a[Imin]; BUILDSTDERR: ~~^~~~~~~~~~~~~ BUILDSTDERR: TRAN_DFT_NC.c: In function 'TRAN_DFT_NC': BUILDSTDERR: TRAN_DFT_NC.c:173:24: warning: variable 'time5' set but not used [-Wunused-but-set-variable] BUILDSTDERR: double TStime,TEtime,time5; BUILDSTDERR: ^~~~~ BUILDSTDERR: TRAN_DFT_NC.c: In function 'TRAN_DFT_Original': BUILDSTDERR: TRAN_DFT_NC.c:571:18: warning: unused variable 'kRn' [-Wunused-variable] BUILDSTDERR: double co,si,kRn; BUILDSTDERR: ^~~ BUILDSTDERR: TRAN_DFT_NC.c:571:15: warning: unused variable 'si' [-Wunused-variable] BUILDSTDERR: double co,si,kRn; BUILDSTDERR: ^~ BUILDSTDERR: TRAN_DFT_NC.c:571:12: warning: unused variable 'co' [-Wunused-variable] BUILDSTDERR: double co,si,kRn; BUILDSTDERR: ^~ BUILDSTDERR: TRAN_DFT_NC.c:570:20: warning: unused variable 'Bnum' [-Wunused-variable] BUILDSTDERR: int itot0,Anum,Bnum; BUILDSTDERR: ^~~~ BUILDSTDERR: TRAN_DFT_NC.c:570:15: warning: variable 'Anum' set but not used [-Wunused-but-set-variable] BUILDSTDERR: int itot0,Anum,Bnum; BUILDSTDERR: ^~~~ BUILDSTDERR: TRAN_DFT_NC.c:265:24: warning: variable 'l3' set but not used [-Wunused-but-set-variable] BUILDSTDERR: int i2,i3,k_op,l1,l2,l3,RnB; BUILDSTDERR: ^~ BUILDSTDERR: TRAN_DFT_NC.c:265:21: warning: variable 'l2' set but not used [-Wunused-but-set-variable] BUILDSTDERR: int i2,i3,k_op,l1,l2,l3,RnB; BUILDSTDERR: ^~ BUILDSTDERR: TRAN_DFT_NC.c: In function 'TRAN_DFT_Kdependent': BUILDSTDERR: TRAN_DFT_NC.c:1126:9: warning: variable 'l1' set but not used [-Wunused-but-set-variable] BUILDSTDERR: int l1,l2,l3,RnB; BUILDSTDERR: ^~ BUILDSTDERR: TRAN_DFT_NC.c:918:11: warning: unused variable 'iw0' [-Wunused-variable] BUILDSTDERR: int Miw,iw0; BUILDSTDERR: ^~~ BUILDSTDERR: TRAN_DFT_NC.c:917:14: warning: unused variable 'ID' [-Wunused-variable] BUILDSTDERR: static int ID; BUILDSTDERR: ^~ BUILDSTDERR: TRAN_DFT_NC.c:913:7: warning: unused variable 'MA_AN' [-Wunused-variable] BUILDSTDERR: int MA_AN, GA_AN, wanA, tnoA, Anum; BUILDSTDERR: ^~~~~ BUILDSTDERR: TRAN_DFT_NC.c:912:17: warning: unused variable 'TEtime' [-Wunused-variable] BUILDSTDERR: double TStime,TEtime; BUILDSTDERR: ^~~~~~ BUILDSTDERR: TRAN_DFT_NC.c:912:10: warning: unused variable 'TStime' [-Wunused-variable] BUILDSTDERR: double TStime,TEtime; BUILDSTDERR: ^~~~~~ BUILDSTDERR: TRAN_DFT_NC.c:911:10: warning: unused variable 'dum' [-Wunused-variable] BUILDSTDERR: double dum; BUILDSTDERR: ^~~ BUILDSTDERR: TRAN_DFT_NC.c:903:19: warning: variable 'spinsize' set but not used [-Wunused-but-set-variable] BUILDSTDERR: int i,j,k,iside,spinsize; BUILDSTDERR: ^~~~~~~~ BUILDSTDERR: At top level: BUILDSTDERR: TRAN_DFT_NC.c:917:14: warning: 'ID' defined but not used [-Wunused-variable] BUILDSTDERR: static int ID; BUILDSTDERR: ^~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -Dnosse -fopenmp -I./liberi-091216/source -c TRAN_Set_CentOverlap_NC.c BUILDSTDERR: TRAN_Set_CentOverlap_NC.c: In function 'TRAN_Set_CentOverlap_NC': BUILDSTDERR: TRAN_Set_CentOverlap_NC.c:148:19: warning: unused variable 'h0' [-Wunused-variable] BUILDSTDERR: double tmp,s0,h0; BUILDSTDERR: ^~ BUILDSTDERR: TRAN_Set_CentOverlap_NC.c:148:16: warning: unused variable 's0' [-Wunused-variable] BUILDSTDERR: double tmp,s0,h0; BUILDSTDERR: ^~ BUILDSTDERR: TRAN_Set_CentOverlap_NC.c:148:12: warning: unused variable 'tmp' [-Wunused-variable] BUILDSTDERR: double tmp,s0,h0; BUILDSTDERR: ^~~ BUILDSTDERR: TRAN_Set_CentOverlap_NC.c:145:13: warning: unused variable 'k' [-Wunused-variable] BUILDSTDERR: int i,j,k,q,AN; BUILDSTDERR: ^ BUILDSTDERR: TRAN_Set_CentOverlap_NC.c:143:9: warning: unused variable 'MA_AN' [-Wunused-variable] BUILDSTDERR: int MA_AN,GA_AN, wanA, tnoA, Anum; BUILDSTDERR: ^~~~~ BUILDSTDERR: TRAN_Set_CentOverlap_NC.c:257:15: warning: unused variable 'k' [-Wunused-variable] BUILDSTDERR: int i,j,k; BUILDSTDERR: ^ BUILDSTDERR: TRAN_Set_CentOverlap_NC.c:253:11: warning: unused variable 'MA_AN' [-Wunused-variable] BUILDSTDERR: int MA_AN, GA_AN, wanA, tnoA, Anum; BUILDSTDERR: ^~~~~ BUILDSTDERR: TRAN_Set_CentOverlap_NC.c:336:15: warning: unused variable 'k' [-Wunused-variable] BUILDSTDERR: int i,j,k; BUILDSTDERR: ^ BUILDSTDERR: TRAN_Set_CentOverlap_NC.c:332:11: warning: unused variable 'MA_AN' [-Wunused-variable] BUILDSTDERR: int MA_AN, GA_AN, wanA, tnoA, Anum; BUILDSTDERR: ^~~~~ BUILDSTDERR: TRAN_Set_CentOverlap_NC.c:416:15: warning: unused variable 'k' [-Wunused-variable] BUILDSTDERR: int i,j,k; BUILDSTDERR: ^ BUILDSTDERR: TRAN_Set_CentOverlap_NC.c:414:11: warning: unused variable 'MA_AN' [-Wunused-variable] BUILDSTDERR: int MA_AN, GA_AN, wanA, tnoA, Anum, GA_AN_e, Anum_e; BUILDSTDERR: ^~~~~ BUILDSTDERR: TRAN_Set_CentOverlap_NC.c:496:15: warning: unused variable 'k' [-Wunused-variable] BUILDSTDERR: int i,j,k; BUILDSTDERR: ^ BUILDSTDERR: TRAN_Set_CentOverlap_NC.c:494:11: warning: unused variable 'MA_AN' [-Wunused-variable] BUILDSTDERR: int MA_AN, GA_AN, wanA, tnoA, Anum, GA_AN_e, Anum_e; BUILDSTDERR: ^~~~~ BUILDSTDERR: TRAN_Set_CentOverlap_NC.c:112:7: warning: unused variable 'k' [-Wunused-variable] BUILDSTDERR: int k; BUILDSTDERR: ^ BUILDSTDERR: TRAN_DFT_NC.c: In function 'TRAN_DFT_NC': BUILDSTDERR: TRAN_DFT_NC.c:801:7: warning: 'MPI_CommWD1' may be used uninitialized in this function [-Wmaybe-uninitialized] BUILDSTDERR: MPI_Comm_free(&MPI_CommWD1[myworld1]); BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: TRAN_DFT_NC.c:289:13: note: 'MPI_CommWD1' was declared here BUILDSTDERR: MPI_Comm *MPI_CommWD1; BUILDSTDERR: ^~~~~~~~~~~ BUILDSTDERR: TRAN_DFT_NC.c:807:5: warning: 'Comm_World_StartID1' may be used uninitialized in this function [-Wmaybe-uninitialized] BUILDSTDERR: free(Comm_World_StartID1); BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: TRAN_DFT_NC.c:288:8: note: 'Comm_World_StartID1' was declared here BUILDSTDERR: int *Comm_World_StartID1; BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~ BUILDSTDERR: TRAN_DFT_NC.c:806:5: warning: 'NPROCS_WD1' may be used uninitialized in this function [-Wmaybe-uninitialized] BUILDSTDERR: free(NPROCS_WD1); BUILDSTDERR: ^~~~~~~~~~~~~~~~ BUILDSTDERR: TRAN_DFT_NC.c:287:8: note: 'NPROCS_WD1' was declared here BUILDSTDERR: int *NPROCS_WD1; BUILDSTDERR: ^~~~~~~~~~ BUILDSTDERR: TRAN_DFT_NC.c:805:5: warning: 'Comm_World1' may be used uninitialized in this function [-Wmaybe-uninitialized] BUILDSTDERR: free(Comm_World1); BUILDSTDERR: ^~~~~~~~~~~~~~~~~ BUILDSTDERR: TRAN_DFT_NC.c:286:8: note: 'Comm_World1' was declared here BUILDSTDERR: int *Comm_World1; BUILDSTDERR: ^~~~~~~~~~~ BUILDSTDERR: TRAN_DFT_NC.c:804:5: warning: 'NPROCS_ID1' may be used uninitialized in this function [-Wmaybe-uninitialized] BUILDSTDERR: free(NPROCS_ID1); BUILDSTDERR: ^~~~~~~~~~~~~~~~ BUILDSTDERR: TRAN_DFT_NC.c:285:8: note: 'NPROCS_ID1' was declared here BUILDSTDERR: int *NPROCS_ID1; BUILDSTDERR: ^~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -Dnosse -fopenmp -I./liberi-091216/source -c TRAN_Set_SurfOverlap_NC.c BUILDSTDERR: TRAN_Set_SurfOverlap_NC.c: In function 'TRAN_Set_SurfOverlap_NC': BUILDSTDERR: TRAN_Set_SurfOverlap_NC.c:67:8: warning: unused variable 'msg' [-Wunused-variable] BUILDSTDERR: char msg[100]; BUILDSTDERR: ^~~ BUILDSTDERR: TRAN_Set_SurfOverlap_NC.c:64:17: warning: unused variable 'epscutoff' [-Wunused-variable] BUILDSTDERR: static double epscutoff=1.0e-8; BUILDSTDERR: ^~~~~~~~~ BUILDSTDERR: TRAN_Set_SurfOverlap_NC.c:62:12: warning: unused variable 'h' [-Wunused-variable] BUILDSTDERR: double s,h[10]; BUILDSTDERR: ^ BUILDSTDERR: TRAN_Set_SurfOverlap_NC.c:62:10: warning: unused variable 's' [-Wunused-variable] BUILDSTDERR: double s,h[10]; BUILDSTDERR: ^ BUILDSTDERR: TRAN_Set_SurfOverlap_NC.c:56:11: warning: unused variable 'k' [-Wunused-variable] BUILDSTDERR: int i,j,k; BUILDSTDERR: ^ BUILDSTDERR: At top level: BUILDSTDERR: TRAN_Set_SurfOverlap_NC.c:64:17: warning: 'epscutoff' defined but not used [-Wunused-variable] BUILDSTDERR: static double epscutoff=1.0e-8; BUILDSTDERR: ^~~~~~~~~ BUILDSTDERR: TRAN_Set_SurfOverlap_NC.c: In function 'TRAN_Set_SurfOverlap_NC': BUILDSTDERR: TRAN_Set_SurfOverlap_NC.c:87:3: warning: 'iside' may be used uninitialized in this function [-Wmaybe-uninitialized] BUILDSTDERR: TRAN_Set_MP(1, atomnum_e[iside], WhatSpecies_e[iside], Spe_Total_CNO_e[iside], &NUM, MP); BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: TRAN_Set_SurfOverlap_NC.c:172:10: warning: 'direction' may be used uninitialized in this function [-Wmaybe-uninitialized] BUILDSTDERR: if (l1==direction) { BUILDSTDERR: ^ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -Dnosse -fopenmp -I./liberi-091216/source -c TRAN_Calc_OneTransmission.c mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -Dnosse -fopenmp -I./liberi-091216/source -c TRAN_Main_Analysis.c mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -Dnosse -fopenmp -I./liberi-091216/source -c TRAN_Main_Analysis_NC.c BUILDSTDERR: TRAN_Main_Analysis.c: In function 'TRAN_Main_Analysis': BUILDSTDERR: TRAN_Main_Analysis.c:713:5: warning: this 'if' clause does not guard... [-Wmisleading-indentation] BUILDSTDERR: if (myid0==Host_ID) printf("\n calculating...\n\n"); fflush(stdout); BUILDSTDERR: ^~ BUILDSTDERR: TRAN_Main_Analysis.c:713:59: note: ...this statement, but the latter is misleadingly indented as if it were guarded by the 'if' BUILDSTDERR: if (myid0==Host_ID) printf("\n calculating...\n\n"); fflush(stdout); BUILDSTDERR: ^~~~~~ BUILDSTDERR: TRAN_Main_Analysis.c:872:5: warning: this 'if' clause does not guard... [-Wmisleading-indentation] BUILDSTDERR: if (myid0==Host_ID) printf("\nTransmission: files\n\n");fflush(stdout); BUILDSTDERR: ^~ BUILDSTDERR: TRAN_Main_Analysis.c:872:62: note: ...this statement, but the latter is misleadingly indented as if it were guarded by the 'if' BUILDSTDERR: if (myid0==Host_ID) printf("\nTransmission: files\n\n");fflush(stdout); BUILDSTDERR: ^~~~~~ BUILDSTDERR: TRAN_Main_Analysis.c:928:5: warning: this 'if' clause does not guard... [-Wmisleading-indentation] BUILDSTDERR: if (myid0==Host_ID) printf("\nCurrent: file\n\n");fflush(stdout); BUILDSTDERR: ^~ BUILDSTDERR: TRAN_Main_Analysis.c:928:56: note: ...this statement, but the latter is misleadingly indented as if it were guarded by the 'if' BUILDSTDERR: if (myid0==Host_ID) printf("\nCurrent: file\n\n");fflush(stdout); BUILDSTDERR: ^~~~~~ BUILDSTDERR: TRAN_Main_Analysis.c:942:5: warning: this 'if' clause does not guard... [-Wmisleading-indentation] BUILDSTDERR: if (myid0==Host_ID) printf("\n");fflush(stdout); BUILDSTDERR: ^~ BUILDSTDERR: TRAN_Main_Analysis.c:942:38: note: ...this statement, but the latter is misleadingly indented as if it were guarded by the 'if' BUILDSTDERR: if (myid0==Host_ID) printf("\n");fflush(stdout); BUILDSTDERR: ^~~~~~ BUILDSTDERR: TRAN_Main_Analysis.c:952:5: warning: this 'if' clause does not guard... [-Wmisleading-indentation] BUILDSTDERR: if (myid0==Host_ID) printf("\nConductance: file\n\n");fflush(stdout); BUILDSTDERR: ^~ BUILDSTDERR: TRAN_Main_Analysis.c:952:60: note: ...this statement, but the latter is misleadingly indented as if it were guarded by the 'if' BUILDSTDERR: if (myid0==Host_ID) printf("\nConductance: file\n\n");fflush(stdout); BUILDSTDERR: ^~~~~~ BUILDSTDERR: TRAN_Main_Analysis.c:973:5: warning: this 'if' clause does not guard... [-Wmisleading-indentation] BUILDSTDERR: if (myid0==Host_ID) printf("\n");fflush(stdout); BUILDSTDERR: ^~ BUILDSTDERR: TRAN_Main_Analysis.c:973:38: note: ...this statement, but the latter is misleadingly indented as if it were guarded by the 'if' BUILDSTDERR: if (myid0==Host_ID) printf("\n");fflush(stdout); BUILDSTDERR: ^~~~~~ BUILDSTDERR: TRAN_Main_Analysis.c:983:5: warning: this 'if' clause does not guard... [-Wmisleading-indentation] BUILDSTDERR: if (myid0 == Host_ID) printf("\nCurrentdensity: file\n\n"); fflush(stdout); BUILDSTDERR: ^~ BUILDSTDERR: TRAN_Main_Analysis.c:983:66: note: ...this statement, but the latter is misleadingly indented as if it were guarded by the 'if' BUILDSTDERR: if (myid0 == Host_ID) printf("\nCurrentdensity: file\n\n"); fflush(stdout); BUILDSTDERR: ^~~~~~ BUILDSTDERR: TRAN_Main_Analysis.c:1062:70: warning: statement with no effect [-Wunused-value] BUILDSTDERR: if (TRAN_Channel_Nenergy * TRAN_Channel_Nkpoint <= 0) TRAN_Channel == 0; BUILDSTDERR: ~~~~~~~~~~~~~^~~~ BUILDSTDERR: TRAN_Main_Analysis.c:429:34: warning: variable 'k_op' set but not used [-Wunused-but-set-variable] BUILDSTDERR: int kloop0,kloop,S_knum,E_knum,k_op; BUILDSTDERR: ^~~~ BUILDSTDERR: TRAN_Main_Analysis.c:428:28: warning: unused variable 'Hwan' [-Wunused-variable] BUILDSTDERR: int iside,tno0,tno1,Cwan,Hwan; BUILDSTDERR: ^~~~ BUILDSTDERR: TRAN_Main_Analysis.c:428:23: warning: unused variable 'Cwan' [-Wunused-variable] BUILDSTDERR: int iside,tno0,tno1,Cwan,Hwan; BUILDSTDERR: ^~~~ BUILDSTDERR: TRAN_Main_Analysis.c:428:18: warning: unused variable 'tno1' [-Wunused-variable] BUILDSTDERR: int iside,tno0,tno1,Cwan,Hwan; BUILDSTDERR: ^~~~ BUILDSTDERR: TRAN_Main_Analysis.c:428:13: warning: unused variable 'tno0' [-Wunused-variable] BUILDSTDERR: int iside,tno0,tno1,Cwan,Hwan; BUILDSTDERR: ^~~~ BUILDSTDERR: TRAN_Main_Analysis.c:427:18: warning: unused variable 'Gh_AN' [-Wunused-variable] BUILDSTDERR: int Gc_AN,h_AN,Gh_AN; BUILDSTDERR: ^~~~~ BUILDSTDERR: TRAN_Main_Analysis.c:427:13: warning: unused variable 'h_AN' [-Wunused-variable] BUILDSTDERR: int Gc_AN,h_AN,Gh_AN; BUILDSTDERR: ^~~~ BUILDSTDERR: TRAN_Main_Analysis.c:427:7: warning: unused variable 'Gc_AN' [-Wunused-variable] BUILDSTDERR: int Gc_AN,h_AN,Gh_AN; BUILDSTDERR: ^~~~~ BUILDSTDERR: TRAN_Main_Analysis.c: In function 'MTRAN_Read_Tran_HS': BUILDSTDERR: TRAN_Main_Analysis.c:1409:13: warning: unused variable 'spin' [-Wunused-variable] BUILDSTDERR: int iside,spin; BUILDSTDERR: ^~~~ BUILDSTDERR: TRAN_Main_Analysis.c: In function 'MTRAN_Transmission': BUILDSTDERR: TRAN_Main_Analysis.c:2266:14: warning: unused variable 'status' [-Wunused-variable] BUILDSTDERR: MPI_Status status; BUILDSTDERR: ^~~~~~ BUILDSTDERR: TRAN_Main_Analysis.c:2265:9: warning: unused variable 'j' [-Wunused-variable] BUILDSTDERR: int i,j; BUILDSTDERR: ^ BUILDSTDERR: TRAN_Main_Analysis.c:2261:7: warning: unused variable 'tag' [-Wunused-variable] BUILDSTDERR: int tag=99; BUILDSTDERR: ^~~ BUILDSTDERR: TRAN_Main_Analysis.c: In function 'MTRAN_Current': BUILDSTDERR: TRAN_Main_Analysis.c:2487:14: warning: unused variable 'status' [-Wunused-variable] BUILDSTDERR: MPI_Status status; BUILDSTDERR: ^~~~~~ BUILDSTDERR: TRAN_Main_Analysis.c:2486:9: warning: unused variable 'j' [-Wunused-variable] BUILDSTDERR: int i,j; BUILDSTDERR: ^ BUILDSTDERR: TRAN_Main_Analysis.c:2482:7: warning: unused variable 'tag' [-Wunused-variable] BUILDSTDERR: int tag=99; BUILDSTDERR: ^~~ BUILDSTDERR: TRAN_Main_Analysis.c:2481:7: warning: unused variable 'ID' [-Wunused-variable] BUILDSTDERR: int ID; BUILDSTDERR: ^~ BUILDSTDERR: TRAN_Main_Analysis.c: In function 'MTRAN_Output_Transmission': BUILDSTDERR: TRAN_Main_Analysis.c:2703:10: warning: unused variable 'k' [-Wunused-variable] BUILDSTDERR: int iw,k; BUILDSTDERR: ^ BUILDSTDERR: TRAN_Main_Analysis.c: In function 'MTRAN_Output_Current': BUILDSTDERR: TRAN_Main_Analysis.c:2811:12: warning: unused variable 'w' [-Wunused-variable] BUILDSTDERR: dcomplex w; BUILDSTDERR: ^ BUILDSTDERR: TRAN_Main_Analysis.c:2808:7: warning: unused variable 'iw' [-Wunused-variable] BUILDSTDERR: int iw,i2,i3; BUILDSTDERR: ^~ BUILDSTDERR: TRAN_Main_Analysis.c: In function 'MTRAN_Input': BUILDSTDERR: TRAN_Main_Analysis.c:3315:9: warning: suggest parentheses around assignment used as truth value [-Wparentheses] BUILDSTDERR: if (fp = input_find("= tmp_threshold){ BUILDSTDERR: ^ BUILDSTDERR: NBO_Krylov.c:8643:11: note: 'tmp_threshold' was declared here BUILDSTDERR: double tmp_threshold,sum; BUILDSTDERR: ^~~~~~~~~~~~~ BUILDSTDERR: NBO_Krylov.c:1139:23: warning: 'kp' may be used uninitialized in this function [-Wmaybe-uninitialized] BUILDSTDERR: int jc, jp, kc, kg, kp; BUILDSTDERR: ^~ BUILDSTDERR: NBO_Krylov.c:1139:11: warning: 'jp' may be used uninitialized in this function [-Wmaybe-uninitialized] BUILDSTDERR: int jc, jp, kc, kg, kp; BUILDSTDERR: ^~ BUILDSTDERR: NBO_Krylov.c:1127:9: warning: 'tmp_array' may be used uninitialized in this function [-Wmaybe-uninitialized] BUILDSTDERR: free(tmp_array); /* freeing of array */ BUILDSTDERR: ^~~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -Dnosse -fopenmp -I./liberi-091216/source -g -c -o exx.o exx.c BUILDSTDERR: exx.c: In function 'EXX_New': BUILDSTDERR: exx.c:138:9: warning: 'nshell_ep' may be used uninitialized in this function [-Wmaybe-uninitialized] BUILDSTDERR: nep = EXX_Index_EP(natom, nshell_ep, self->atom_rc, self->atom_v, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: pvec, rc_cut, NULL, NULL, NULL); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: exx.c:136:9: warning: 'nshell_op' may be used uninitialized in this function [-Wmaybe-uninitialized] BUILDSTDERR: nop = EXX_Index_OP(natom, nshell_op, self->atom_rc, self->atom_v, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: pvec, NULL, NULL, NULL); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -Dnosse -fopenmp -I./liberi-091216/source -g -c -o exx_index.o exx_index.c BUILDSTDERR: exx_index.c: In function 'EXX_Index_Cmp_OP': BUILDSTDERR: exx_index.c:91:25: warning: variable 'ic0_op' set but not used [-Wunused-but-set-variable] BUILDSTDERR: int ncd_op, ncell_op, ic0_op; BUILDSTDERR: ^~~~~~ BUILDSTDERR: exx_index.c: In function 'EXX_Index_OP': BUILDSTDERR: exx_index.c:331:47: warning: unused variable 'z' [-Wunused-variable] BUILDSTDERR: double c1[3], c2[3], rc1, rc2, cc[3], x, y, z, d; BUILDSTDERR: ^ BUILDSTDERR: exx_index.c:331:44: warning: unused variable 'y' [-Wunused-variable] BUILDSTDERR: double c1[3], c2[3], rc1, rc2, cc[3], x, y, z, d; BUILDSTDERR: ^ BUILDSTDERR: exx_index.c:331:41: warning: unused variable 'x' [-Wunused-variable] BUILDSTDERR: double c1[3], c2[3], rc1, rc2, cc[3], x, y, z, d; BUILDSTDERR: ^ BUILDSTDERR: exx_index.c:331:34: warning: unused variable 'cc' [-Wunused-variable] BUILDSTDERR: double c1[3], c2[3], rc1, rc2, cc[3], x, y, z, d; BUILDSTDERR: ^~ BUILDSTDERR: exx_index.c: In function 'EXX_Index_EQ': BUILDSTDERR: exx_index.c:418:18: warning: unused variable 'cc2' [-Wunused-variable] BUILDSTDERR: double cc1[3], cc2[3], cc3[3]; BUILDSTDERR: ^~~ BUILDSTDERR: exx_index.c:418:10: warning: unused variable 'cc1' [-Wunused-variable] BUILDSTDERR: double cc1[3], cc2[3], cc3[3]; BUILDSTDERR: ^~~ BUILDSTDERR: exx_index.c:414:53: warning: variable 'ic0_op' set but not used [-Wunused-but-set-variable] BUILDSTDERR: int neq, ncell, ncd, nshell_op, ncell_op, ncd_op, ic0_op; BUILDSTDERR: ^~~~~~ BUILDSTDERR: exx_index.c: In function 'EXX_Index_EP': BUILDSTDERR: exx_index.c:561:36: warning: variable 'ic0_op' set but not used [-Wunused-but-set-variable] BUILDSTDERR: int nshell_op, ncd_op, ncell_op, ic0_op, ncd, ncell, iflag, nep; BUILDSTDERR: ^~~~~~ BUILDSTDERR: exx_index.c: In function 'EXX_Index_NQ_Full': BUILDSTDERR: exx_index.c:690:18: warning: unused variable 'cc2' [-Wunused-variable] BUILDSTDERR: double cc1[3], cc2[3], cc3[3]; BUILDSTDERR: ^~~ BUILDSTDERR: exx_index.c:690:10: warning: unused variable 'cc1' [-Wunused-variable] BUILDSTDERR: double cc1[3], cc2[3], cc3[3]; BUILDSTDERR: ^~~ BUILDSTDERR: exx_index.c:686:52: warning: variable 'ic0_op' set but not used [-Wunused-but-set-variable] BUILDSTDERR: int nq, ncell, ncd, nshell_op, ncell_op, ncd_op, ic0_op; BUILDSTDERR: ^~~~~~ BUILDSTDERR: exx_index.c:685:59: warning: variable 'ic0' set but not used [-Wunused-but-set-variable] BUILDSTDERR: int iatm1, iatm2, iatm3, iatm4, icell1, icell2, icell3, ic0; BUILDSTDERR: ^~~ BUILDSTDERR: exx_index.c: In function 'EXX_Index_NQ_Reduced': BUILDSTDERR: exx_index.c:802:18: warning: unused variable 'cc2' [-Wunused-variable] BUILDSTDERR: double cc1[3], cc2[3], cc3[3]; BUILDSTDERR: ^~~ BUILDSTDERR: exx_index.c:802:10: warning: unused variable 'cc1' [-Wunused-variable] BUILDSTDERR: double cc1[3], cc2[3], cc3[3]; BUILDSTDERR: ^~~ BUILDSTDERR: exx_index.c:798:52: warning: variable 'ic0_op' set but not used [-Wunused-but-set-variable] BUILDSTDERR: int nq, ncell, ncd, nshell_op, ncell_op, ncd_op, ic0_op; BUILDSTDERR: ^~~~~~ BUILDSTDERR: exx_index.c:797:59: warning: variable 'ic0' set but not used [-Wunused-but-set-variable] BUILDSTDERR: int iatm1, iatm2, iatm3, iatm4, icell1, icell2, icell3, ic0; BUILDSTDERR: ^~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -Dnosse -fopenmp -I./liberi-091216/source -g -c -o exx_vector.o exx_vector.c mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -Dnosse -fopenmp -I./liberi-091216/source -g -c -o exx_log.o exx_log.c mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -Dnosse -fopenmp -I./liberi-091216/source -g -c -o exx_step1.o exx_step1.c BUILDSTDERR: exx_step1.c: In function 'EXX_Step1': BUILDSTDERR: exx_step1.c:63:14: warning: unused variable 'mpistat' [-Wunused-variable] BUILDSTDERR: MPI_Status mpistat; BUILDSTDERR: ^~~~~~~ BUILDSTDERR: exx_step1.c:55:16: warning: unused variable 'nq_sig' [-Wunused-variable] BUILDSTDERR: int nq_full, nq_sig; BUILDSTDERR: ^~~~~~ BUILDSTDERR: exx_step1.c:55:7: warning: unused variable 'nq_full' [-Wunused-variable] BUILDSTDERR: int nq_full, nq_sig; BUILDSTDERR: ^~~~~~~ BUILDSTDERR: exx_step1.c:39:16: warning: unused variable 'z' [-Wunused-variable] BUILDSTDERR: double x, y, z, c1[3], c2[3], rc1, rc2, d, rc12, cx12, c12[3]; BUILDSTDERR: ^ BUILDSTDERR: exx_step1.c:39:13: warning: unused variable 'y' [-Wunused-variable] BUILDSTDERR: double x, y, z, c1[3], c2[3], rc1, rc2, d, rc12, cx12, c12[3]; BUILDSTDERR: ^ BUILDSTDERR: exx_step1.c:39:10: warning: unused variable 'x' [-Wunused-variable] BUILDSTDERR: double x, y, z, c1[3], c2[3], rc1, rc2, d, rc12, cx12, c12[3]; BUILDSTDERR: ^ BUILDSTDERR: exx_step1.c:33:10: warning: unused variable 'j' [-Wunused-variable] BUILDSTDERR: int i, j; BUILDSTDERR: ^ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -Dnosse -fopenmp -I./liberi-091216/source -g -c -o exx_step2.o exx_step2.c BUILDSTDERR: exx_step2.c: In function 'step2_core': BUILDSTDERR: exx_step2.c:116:27: warning: unused variable 'glY' [-Wunused-variable] BUILDSTDERR: double *mm_A, *mul_gc, *glY; BUILDSTDERR: ^~~ BUILDSTDERR: exx_step2.c:116:11: warning: unused variable 'mm_A' [-Wunused-variable] BUILDSTDERR: double *mm_A, *mul_gc, *glY; BUILDSTDERR: ^~~~ BUILDSTDERR: exx_step2.c:113:22: warning: unused variable 'X' [-Wunused-variable] BUILDSTDERR: double I4[NRNMAX], X[NRNMAX*ERI_LMAXMAX*ERI_LMAXMAX]; BUILDSTDERR: ^ BUILDSTDERR: exx_step2.c:113:10: warning: unused variable 'I4' [-Wunused-variable] BUILDSTDERR: double I4[NRNMAX], X[NRNMAX*ERI_LMAXMAX*ERI_LMAXMAX]; BUILDSTDERR: ^~ BUILDSTDERR: exx_step2.c:108:17: warning: unused variable 'nrn0' [-Wunused-variable] BUILDSTDERR: int nrn, irn, nrn0; BUILDSTDERR: ^~~~ BUILDSTDERR: exx_step2.c:102:34: warning: unused variable 'cnt3' [-Wunused-variable] BUILDSTDERR: unsigned long long cnt1, cnt2, cnt3; BUILDSTDERR: ^~~~ BUILDSTDERR: exx_step2.c:100:16: warning: variable 'thresh' set but not used [-Wunused-but-set-variable] BUILDSTDERR: double rmin, thresh; BUILDSTDERR: ^~~~~~ BUILDSTDERR: exx_step2.c:95:17: warning: unused variable 'glf2_max' [-Wunused-variable] BUILDSTDERR: const double *glf2_max; BUILDSTDERR: ^~~~~~~~ BUILDSTDERR: exx_step2.c:94:17: warning: unused variable 'glf1_max' [-Wunused-variable] BUILDSTDERR: const double *glf1_max; BUILDSTDERR: ^~~~~~~~ BUILDSTDERR: exx_step2.c:93:22: warning: unused variable 'ip2' [-Wunused-variable] BUILDSTDERR: int np1, np2, ip1, ip2; BUILDSTDERR: ^~~ BUILDSTDERR: exx_step2.c:93:17: warning: unused variable 'ip1' [-Wunused-variable] BUILDSTDERR: int np1, np2, ip1, ip2; BUILDSTDERR: ^~~ BUILDSTDERR: exx_step2.c:93:12: warning: unused variable 'np2' [-Wunused-variable] BUILDSTDERR: int np1, np2, ip1, ip2; BUILDSTDERR: ^~~ BUILDSTDERR: exx_step2.c:93:7: warning: unused variable 'np1' [-Wunused-variable] BUILDSTDERR: int np1, np2, ip1, ip2; BUILDSTDERR: ^~~ BUILDSTDERR: exx_step2.c:87:22: warning: unused variable 'ngrid' [-Wunused-variable] BUILDSTDERR: int lmax, lmax_gl, ngrid, ngl, ndglf, nd; BUILDSTDERR: ^~~~~ BUILDSTDERR: exx_step2.c:87:7: warning: unused variable 'lmax' [-Wunused-variable] BUILDSTDERR: int lmax, lmax_gl, ngrid, ngl, ndglf, nd; BUILDSTDERR: ^~~~ BUILDSTDERR: exx_step2.c:74:12: warning: variable 'natom' set but not used [-Wunused-but-set-variable] BUILDSTDERR: int nop, natom, nshop, nshep; BUILDSTDERR: ^~~~~ BUILDSTDERR: exx_step2.c:74:7: warning: variable 'nop' set but not used [-Wunused-but-set-variable] BUILDSTDERR: int nop, natom, nshop, nshep; BUILDSTDERR: ^~~ BUILDSTDERR: exx_step2.c:62:16: warning: unused variable 'j' [-Wunused-variable] BUILDSTDERR: int i, k, f, j; BUILDSTDERR: ^ BUILDSTDERR: exx_step2.c:62:10: warning: unused variable 'k' [-Wunused-variable] BUILDSTDERR: int i, k, f, j; BUILDSTDERR: ^ BUILDSTDERR: exx_step2.c: In function 'EXX_Step2': BUILDSTDERR: exx_step2.c:355:41: warning: unused variable 'nd' [-Wunused-variable] BUILDSTDERR: int lmax, lmax_gl, ngrid, ngl, ndglf, nd; BUILDSTDERR: ^~ BUILDSTDERR: exx_step2.c:355:34: warning: unused variable 'ndglf' [-Wunused-variable] BUILDSTDERR: int lmax, lmax_gl, ngrid, ngl, ndglf, nd; BUILDSTDERR: ^~~~~ BUILDSTDERR: exx_step2.c:340:13: warning: unused variable 'f' [-Wunused-variable] BUILDSTDERR: int i, k, f, iop1, iop2, nop; BUILDSTDERR: ^ BUILDSTDERR: exx_step2.c:340:10: warning: unused variable 'k' [-Wunused-variable] BUILDSTDERR: int i, k, f, iop1, iop2, nop; BUILDSTDERR: ^ BUILDSTDERR: exx_step2.c: In function 'step2_core': BUILDSTDERR: exx_step2.c:333:13: warning: 'cnt2' may be used uninitialized in this function [-Wmaybe-uninitialized] BUILDSTDERR: *out_cnt2 = cnt2; BUILDSTDERR: ~~~~~~~~~~^~~~~~ BUILDSTDERR: exx_step2.c:332:13: warning: 'cnt1' may be used uninitialized in this function [-Wmaybe-uninitialized] BUILDSTDERR: *out_cnt1 = cnt1; BUILDSTDERR: ~~~~~~~~~~^~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -Dnosse -fopenmp -I./liberi-091216/source -g -c -o exx_file_overlap.o exx_file_overlap.c BUILDSTDERR: exx_file_overlap.c: In function 'EXX_File_Overlap_Write': BUILDSTDERR: exx_file_overlap.c:28:22: warning: unused variable 'nd1' [-Wunused-variable] BUILDSTDERR: int myrank, nproc, nd1, iop; BUILDSTDERR: ^~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -Dnosse -fopenmp -I./liberi-091216/source -g -c -o exx_file_eri.o exx_file_eri.c BUILDSTDERR: exx_file_eri.c: In function 'EXX_File_ERI_Create': BUILDSTDERR: exx_file_eri.c:35:10: warning: variable 'sz' set but not used [-Wunused-but-set-variable] BUILDSTDERR: size_t sz; BUILDSTDERR: ^~ BUILDSTDERR: exx_file_eri.c: In function 'EXX_File_ERI_Write': BUILDSTDERR: exx_file_eri.c:65:10: warning: variable 'sz' set but not used [-Wunused-but-set-variable] BUILDSTDERR: size_t sz; BUILDSTDERR: ^~ BUILDSTDERR: exx_file_eri.c:62:17: warning: unused variable 'stat' [-Wunused-variable] BUILDSTDERR: int neri, nr, stat; BUILDSTDERR: ^~~~ BUILDSTDERR: exx_file_eri.c: In function 'EXX_File_ERI_Read_NRecord': BUILDSTDERR: exx_file_eri.c:111:10: warning: variable 'sz' set but not used [-Wunused-but-set-variable] BUILDSTDERR: size_t sz; BUILDSTDERR: ^~ BUILDSTDERR: exx_file_eri.c: In function 'EXX_File_ERI_Read_Data_Head': BUILDSTDERR: exx_file_eri.c:139:14: warning: variable 'sz' set but not used [-Wunused-but-set-variable] BUILDSTDERR: size_t cb, sz; BUILDSTDERR: ^~ BUILDSTDERR: exx_file_eri.c: In function 'EXX_File_ERI_Read': BUILDSTDERR: exx_file_eri.c:200:10: warning: variable 'sz' set but not used [-Wunused-but-set-variable] BUILDSTDERR: size_t sz, cb; BUILDSTDERR: ^~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -Dnosse -fopenmp -I./liberi-091216/source -g -c -o exx_interface_openmx.o exx_interface_openmx.c BUILDSTDERR: exx_interface_openmx.c: In function 'EXX_OP2EP_Cluster': BUILDSTDERR: exx_interface_openmx.c:643:19: warning: variable 'nep' set but not used [-Wunused-but-set-variable] BUILDSTDERR: int i, j, k, l, nep; BUILDSTDERR: ^~~ BUILDSTDERR: exx_interface_openmx.c: In function 'EXX_Fock_Cluster': BUILDSTDERR: exx_interface_openmx.c:765:14: warning: unused variable 'stat' [-Wunused-variable] BUILDSTDERR: MPI_Status stat; BUILDSTDERR: ^~~~ BUILDSTDERR: exx_interface_openmx.c:764:20: warning: unused variable 'iproc' [-Wunused-variable] BUILDSTDERR: int nproc, myid, iproc; BUILDSTDERR: ^~~~~ BUILDSTDERR: exx_interface_openmx.c:758:45: warning: variable 'tnoB' set but not used [-Wunused-but-set-variable] BUILDSTDERR: int GA_AN, wanA, tnoA, Anum, GB_AN, wanB, tnoB, Bnum; BUILDSTDERR: ^~~~ BUILDSTDERR: exx_interface_openmx.c:758:20: warning: variable 'tnoA' set but not used [-Wunused-but-set-variable] BUILDSTDERR: int GA_AN, wanA, tnoA, Anum, GB_AN, wanB, tnoB, Bnum; BUILDSTDERR: ^~~~ BUILDSTDERR: exx_interface_openmx.c:753:25: warning: variable 'op_atom2' set but not used [-Wunused-but-set-variable] BUILDSTDERR: const int *op_atom1, *op_atom2; BUILDSTDERR: ^~~~~~~~ BUILDSTDERR: exx_interface_openmx.c:753:14: warning: variable 'op_atom1' set but not used [-Wunused-but-set-variable] BUILDSTDERR: const int *op_atom1, *op_atom2; BUILDSTDERR: ^~~~~~~~ BUILDSTDERR: exx_interface_openmx.c:746:29: warning: unused variable 'nep' [-Wunused-variable] BUILDSTDERR: int i, j, n, ir, nr, irn, nep; BUILDSTDERR: ^~~ BUILDSTDERR: exx_interface_openmx.c:746:24: warning: unused variable 'irn' [-Wunused-variable] BUILDSTDERR: int i, j, n, ir, nr, irn, nep; BUILDSTDERR: ^~~ BUILDSTDERR: exx_interface_openmx.c:746:13: warning: unused variable 'n' [-Wunused-variable] BUILDSTDERR: int i, j, n, ir, nr, irn, nep; BUILDSTDERR: ^ BUILDSTDERR: exx_interface_openmx.c: In function 'EXX_Fock_Band': BUILDSTDERR: exx_interface_openmx.c:1047:36: warning: variable 'si2' set but not used [-Wunused-but-set-variable] BUILDSTDERR: double kRn, kRmp, co1, si1, co2, si2; BUILDSTDERR: ^~~ BUILDSTDERR: exx_interface_openmx.c:1047:31: warning: variable 'co2' set but not used [-Wunused-but-set-variable] BUILDSTDERR: double kRn, kRmp, co1, si1, co2, si2; BUILDSTDERR: ^~~ BUILDSTDERR: exx_interface_openmx.c:1043:14: warning: unused variable 'stat' [-Wunused-variable] BUILDSTDERR: MPI_Status stat; BUILDSTDERR: ^~~~ BUILDSTDERR: exx_interface_openmx.c:1028:25: warning: variable 'op_atom2' set but not used [-Wunused-but-set-variable] BUILDSTDERR: const int *op_atom1, *op_atom2; BUILDSTDERR: ^~~~~~~~ BUILDSTDERR: exx_interface_openmx.c:1028:14: warning: variable 'op_atom1' set but not used [-Wunused-but-set-variable] BUILDSTDERR: const int *op_atom1, *op_atom2; BUILDSTDERR: ^~~~~~~~ BUILDSTDERR: exx_interface_openmx.c:1021:29: warning: unused variable 'nep' [-Wunused-variable] BUILDSTDERR: int i, j, n, ir, nr, irn, nep; BUILDSTDERR: ^~~ BUILDSTDERR: exx_interface_openmx.c:1021:13: warning: unused variable 'n' [-Wunused-variable] BUILDSTDERR: int i, j, n, ir, nr, irn, nep; BUILDSTDERR: ^ BUILDSTDERR: exx_interface_openmx.c: In function 'EXX_Energy_Band': BUILDSTDERR: exx_interface_openmx.c:1237:14: warning: unused variable 'stat' [-Wunused-variable] BUILDSTDERR: MPI_Status stat; BUILDSTDERR: ^~~~ BUILDSTDERR: exx_interface_openmx.c:1227:25: warning: variable 'op_atom2' set but not used [-Wunused-but-set-variable] BUILDSTDERR: const int *op_atom1, *op_atom2; BUILDSTDERR: ^~~~~~~~ BUILDSTDERR: exx_interface_openmx.c:1227:14: warning: variable 'op_atom1' set but not used [-Wunused-but-set-variable] BUILDSTDERR: const int *op_atom1, *op_atom2; BUILDSTDERR: ^~~~~~~~ BUILDSTDERR: exx_interface_openmx.c:1223:63: warning: variable 'icell2' set but not used [-Wunused-but-set-variable] BUILDSTDERR: int iatm1, iatm2, iatm3, iatm4, ib1, ib2, ib3, ib4, icell1, icell2; BUILDSTDERR: ^~~~~~ BUILDSTDERR: exx_interface_openmx.c:1223:55: warning: variable 'icell1' set but not used [-Wunused-but-set-variable] BUILDSTDERR: int iatm1, iatm2, iatm3, iatm4, ib1, ib2, ib3, ib4, icell1, icell2; BUILDSTDERR: ^~~~~~ BUILDSTDERR: exx_interface_openmx.c:1221:26: warning: variable 'Bnum' set but not used [-Wunused-but-set-variable] BUILDSTDERR: int GA_AN,Anum, GB_AN, Bnum; BUILDSTDERR: ^~~~ BUILDSTDERR: exx_interface_openmx.c:1221:19: warning: unused variable 'GB_AN' [-Wunused-variable] BUILDSTDERR: int GA_AN,Anum, GB_AN, Bnum; BUILDSTDERR: ^~~~~ BUILDSTDERR: exx_interface_openmx.c:1221:13: warning: variable 'Anum' set but not used [-Wunused-but-set-variable] BUILDSTDERR: int GA_AN,Anum, GB_AN, Bnum; BUILDSTDERR: ^~~~ BUILDSTDERR: exx_interface_openmx.c:1221:7: warning: unused variable 'GA_AN' [-Wunused-variable] BUILDSTDERR: int GA_AN,Anum, GB_AN, Bnum; BUILDSTDERR: ^~~~~ BUILDSTDERR: exx_interface_openmx.c:1219:29: warning: unused variable 'nep' [-Wunused-variable] BUILDSTDERR: int i, j, n, ir, nr, irn, nep, spin; BUILDSTDERR: ^~~ BUILDSTDERR: exx_interface_openmx.c:1219:13: warning: unused variable 'n' [-Wunused-variable] BUILDSTDERR: int i, j, n, ir, nr, irn, nep, spin; BUILDSTDERR: ^ BUILDSTDERR: exx_interface_openmx.c:1218:22: warning: unused variable 'iproc' [-Wunused-variable] BUILDSTDERR: int myrank, nproc, iproc; BUILDSTDERR: ^~~~~ BUILDSTDERR: In file included from exx_interface_openmx.c:10: BUILDSTDERR: exx_interface_openmx.c: At top level: BUILDSTDERR: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined BUILDSTDERR: inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); BUILDSTDERR: ^~~~~~~~~~~~~~~~ BUILDSTDERR: In file included from exx_interface_openmx.c:10: BUILDSTDERR: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] BUILDSTDERR: static int NBLK=128; BUILDSTDERR: ^~~~ BUILDSTDERR: In file included from exx_interface_openmx.c:10: BUILDSTDERR: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] BUILDSTDERR: static int fundamentalNum[4]={2,3,5,7}; BUILDSTDERR: ^~~~~~~~~~~~~~ BUILDSTDERR: openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] BUILDSTDERR: static int NfundamentalNum=4; BUILDSTDERR: ^~~~~~~~~~~~~~~ BUILDSTDERR: openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] BUILDSTDERR: static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ BUILDSTDERR: ^~~~~~~~~~~~~~ BUILDSTDERR: exx_interface_openmx.c: In function 'EXX_on_OpenMX_Init': BUILDSTDERR: exx_interface_openmx.c:256:11: warning: 'rc_cut' may be used uninitialized in this function [-Wmaybe-uninitialized] BUILDSTDERR: g_exx = EXX_New(natom, atom_v, atom_sp, nspec, spec_rc, spec_nb, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: pvec, w_scr, rc_cut, system_type, g_exx_cachedir); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: exx_interface_openmx.c:256:11: warning: 'system_type' may be used uninitialized in this function [-Wmaybe-uninitialized] mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -Dnosse -fopenmp -I./liberi-091216/source -g -c -o exx_debug.o exx_debug.c BUILDSTDERR: exx_debug.c: In function 'EXX_Debug_Copy_DM': BUILDSTDERR: exx_debug.c:22:20: warning: unused variable 'diff' [-Wunused-variable] BUILDSTDERR: double dm1, dm2, diff; BUILDSTDERR: ^~~~ BUILDSTDERR: exx_debug.c:22:15: warning: unused variable 'dm2' [-Wunused-variable] BUILDSTDERR: double dm1, dm2, diff; BUILDSTDERR: ^~~ BUILDSTDERR: exx_debug.c:22:10: warning: unused variable 'dm1' [-Wunused-variable] BUILDSTDERR: double dm1, dm2, diff; BUILDSTDERR: ^~~ BUILDSTDERR: exx_debug.c:20:17: warning: unused variable 'iatm' [-Wunused-variable] BUILDSTDERR: int iep, nep, iatm, nb, nb1, nb2, nbmax; BUILDSTDERR: ^~~~ BUILDSTDERR: exx_debug.c:18:34: warning: unused variable 'iproc' [-Wunused-variable] BUILDSTDERR: int spin, i, j, myrank, nproc, iproc, ib; BUILDSTDERR: ^~~~~ BUILDSTDERR: exx_debug.c: In function 'EXX_Debug_Check_DM': BUILDSTDERR: exx_debug.c:191:12: warning: unused variable 'ia2' [-Wunused-variable] BUILDSTDERR: int ia1, ia2, l1, l2, l3, iep, Rn; BUILDSTDERR: ^~~ BUILDSTDERR: exx_debug.c:191:7: warning: unused variable 'ia1' [-Wunused-variable] BUILDSTDERR: int ia1, ia2, l1, l2, l3, iep, Rn; BUILDSTDERR: ^~~ BUILDSTDERR: exx_debug.c:189:33: warning: unused variable 'Anum' [-Wunused-variable] BUILDSTDERR: int i, j, spin, MA_AN, GA_AN, Anum, LB_AN, GB_AN; BUILDSTDERR: ^~~~ BUILDSTDERR: In file included from exx_debug.c:4: BUILDSTDERR: exx_debug.c: At top level: BUILDSTDERR: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined BUILDSTDERR: inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); BUILDSTDERR: ^~~~~~~~~~~~~~~~ BUILDSTDERR: In file included from exx_debug.c:4: BUILDSTDERR: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] BUILDSTDERR: static int NBLK=128; BUILDSTDERR: ^~~~ BUILDSTDERR: In file included from exx_debug.c:4: BUILDSTDERR: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] BUILDSTDERR: static int fundamentalNum[4]={2,3,5,7}; BUILDSTDERR: ^~~~~~~~~~~~~~ BUILDSTDERR: openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] BUILDSTDERR: static int NfundamentalNum=4; BUILDSTDERR: ^~~~~~~~~~~~~~~ BUILDSTDERR: openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] BUILDSTDERR: static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ BUILDSTDERR: ^~~~~~~~~~~~~~ BUILDSTDERR: exx_debug.c: In function 'EXX_Initial_DM': BUILDSTDERR: exx_debug.c:137:14: warning: 'spin' may be used uninitialized in this function [-Wmaybe-uninitialized] BUILDSTDERR: exx_CDM[spin][iep][i][i].r = den; BUILDSTDERR: ^ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -Dnosse -fopenmp -I./liberi-091216/source -g -c -o exx_xc.o exx_xc.c BUILDSTDERR: In file included from exx_xc.c:11: BUILDSTDERR: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined BUILDSTDERR: inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); BUILDSTDERR: ^~~~~~~~~~~~~~~~ BUILDSTDERR: In file included from exx_xc.c:11: BUILDSTDERR: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] BUILDSTDERR: static int NBLK=128; BUILDSTDERR: ^~~~ BUILDSTDERR: In file included from exx_xc.c:11: BUILDSTDERR: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] BUILDSTDERR: static int fundamentalNum[4]={2,3,5,7}; BUILDSTDERR: ^~~~~~~~~~~~~~ BUILDSTDERR: openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] BUILDSTDERR: static int NfundamentalNum=4; BUILDSTDERR: ^~~~~~~~~~~~~~~ BUILDSTDERR: openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] BUILDSTDERR: static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ BUILDSTDERR: ^~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -Dnosse -fopenmp -I./liberi-091216/source -g -c -o exx_rhox.o exx_rhox.c BUILDSTDERR: exx_rhox.c: In function 'EXX_Output_DM': BUILDSTDERR: exx_rhox.c:21:10: warning: variable 'sz' set but not used [-Wunused-but-set-variable] BUILDSTDERR: size_t sz; BUILDSTDERR: ^~ BUILDSTDERR: exx_rhox.c:16:38: warning: unused variable 'icell' [-Wunused-variable] BUILDSTDERR: int i, j, iep, spin, iatm1, iatm2, icell; BUILDSTDERR: ^~~~~ BUILDSTDERR: exx_rhox.c:16:31: warning: unused variable 'iatm2' [-Wunused-variable] BUILDSTDERR: int i, j, iep, spin, iatm1, iatm2, icell; BUILDSTDERR: ^~~~~ BUILDSTDERR: exx_rhox.c:16:24: warning: unused variable 'iatm1' [-Wunused-variable] BUILDSTDERR: int i, j, iep, spin, iatm1, iatm2, icell; BUILDSTDERR: ^~~~~ BUILDSTDERR: exx_rhox.c:15:15: warning: unused variable 'nproc' [-Wunused-variable] BUILDSTDERR: int myrank, nproc; BUILDSTDERR: ^~~~~ BUILDSTDERR: exx_rhox.c:15:7: warning: unused variable 'myrank' [-Wunused-variable] BUILDSTDERR: int myrank, nproc; BUILDSTDERR: ^~~~~~ BUILDSTDERR: exx_rhox.c: In function 'EXX_Input_DM': BUILDSTDERR: exx_rhox.c:92:10: warning: variable 'sz' set but not used [-Wunused-but-set-variable] BUILDSTDERR: size_t sz; BUILDSTDERR: ^~ BUILDSTDERR: exx_rhox.c:87:38: warning: unused variable 'icell' [-Wunused-variable] BUILDSTDERR: int i, j, iep, spin, iatm1, iatm2, icell; BUILDSTDERR: ^~~~~ BUILDSTDERR: exx_rhox.c:87:31: warning: unused variable 'iatm2' [-Wunused-variable] BUILDSTDERR: int i, j, iep, spin, iatm1, iatm2, icell; BUILDSTDERR: ^~~~~ BUILDSTDERR: exx_rhox.c:87:24: warning: unused variable 'iatm1' [-Wunused-variable] BUILDSTDERR: int i, j, iep, spin, iatm1, iatm2, icell; BUILDSTDERR: ^~~~~ BUILDSTDERR: In file included from exx_rhox.c:7: BUILDSTDERR: exx_rhox.c: At top level: BUILDSTDERR: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined BUILDSTDERR: inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); BUILDSTDERR: ^~~~~~~~~~~~~~~~ BUILDSTDERR: exx_rhox.c: In function 'EXX_Input_DM': BUILDSTDERR: exx_rhox.c:163:11: warning: ignoring return value of 'fread', declared with attribute warn_unused_result [-Wunused-result] BUILDSTDERR: fread(&exx_DM[spin][iep][i][j].r, sizeof(double), 1, fp); BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: exx_rhox.c:164:11: warning: ignoring return value of 'fread', declared with attribute warn_unused_result [-Wunused-result] BUILDSTDERR: fread(&exx_DM[spin][iep][i][j].i, sizeof(double), 1, fp); BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: In file included from exx_rhox.c:7: BUILDSTDERR: At top level: BUILDSTDERR: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] BUILDSTDERR: static int NBLK=128; BUILDSTDERR: ^~~~ BUILDSTDERR: In file included from exx_rhox.c:7: BUILDSTDERR: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] BUILDSTDERR: static int fundamentalNum[4]={2,3,5,7}; BUILDSTDERR: ^~~~~~~~~~~~~~ BUILDSTDERR: openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] BUILDSTDERR: static int NfundamentalNum=4; BUILDSTDERR: ^~~~~~~~~~~~~~~ BUILDSTDERR: openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] BUILDSTDERR: static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ BUILDSTDERR: ^~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -Dnosse -fopenmp -I./liberi-091216/source -g -c -o liberi-091216/source/eri.o liberi-091216/source/eri.c BUILDSTDERR: liberi-091216/source/eri.c: In function 'ERI_Overlap': BUILDSTDERR: liberi-091216/source/eri.c:133:43: warning: passing argument 5 of 'ERI_LL_Overlap_d' from incompatible pointer type [-Wincompatible-pointer-types] BUILDSTDERR: ERI_LL_Overlap_d(solver, p, dp, alp1, dalp1, alp2, dalp2, cx); BUILDSTDERR: ^~~~~ BUILDSTDERR: In file included from liberi-091216/source/eri.c:14: BUILDSTDERR: liberi-091216/source/eri.h:532:17: note: expected 'const double **' but argument is of type 'double **' BUILDSTDERR: const double *da1[3], BUILDSTDERR: ~~~~~~~~~~~~~~^~~~~~ BUILDSTDERR: liberi-091216/source/eri.c:133:56: warning: passing argument 7 of 'ERI_LL_Overlap_d' from incompatible pointer type [-Wincompatible-pointer-types] BUILDSTDERR: ERI_LL_Overlap_d(solver, p, dp, alp1, dalp1, alp2, dalp2, cx); BUILDSTDERR: ^~~~~ BUILDSTDERR: In file included from liberi-091216/source/eri.c:14: BUILDSTDERR: liberi-091216/source/eri.h:534:17: note: expected 'const double **' but argument is of type 'double **' BUILDSTDERR: const double *da2[3], BUILDSTDERR: ~~~~~~~~~~~~~~^~~~~~ BUILDSTDERR: liberi-091216/source/eri.c:45:26: warning: unused variable 'j' [-Wunused-variable] BUILDSTDERR: int ngrid, lmax, jmax, j; BUILDSTDERR: ^ BUILDSTDERR: liberi-091216/source/eri.c:45:20: warning: variable 'jmax' set but not used [-Wunused-but-set-variable] BUILDSTDERR: int ngrid, lmax, jmax, j; BUILDSTDERR: ^~~~ BUILDSTDERR: liberi-091216/source/eri.c:45:7: warning: variable 'ngrid' set but not used [-Wunused-but-set-variable] BUILDSTDERR: int ngrid, lmax, jmax, j; BUILDSTDERR: ^~~~~ BUILDSTDERR: liberi-091216/source/eri.c: In function 'ERI_Integral': BUILDSTDERR: liberi-091216/source/eri.c:228:35: warning: passing argument 3 of 'ERI_Integral_GL_d' from incompatible pointer type [-Wincompatible-pointer-types] BUILDSTDERR: ERI_Integral_GL_d(solver, I4, dI4, glF, glG, dglF, dglG, BUILDSTDERR: ^~~ BUILDSTDERR: In file included from liberi-091216/source/eri.c:14: BUILDSTDERR: liberi-091216/source/eri.h:574:17: note: expected 'double (*)[3][2]' but argument is of type 'double *' BUILDSTDERR: double dI4[4][3][2], BUILDSTDERR: ~~~~~~~~~~~~~~^~~~~~~~~~~~ BUILDSTDERR: liberi-091216/source/eri.c:228:50: warning: passing argument 6 of 'ERI_Integral_GL_d' from incompatible pointer type [-Wincompatible-pointer-types] BUILDSTDERR: ERI_Integral_GL_d(solver, I4, dI4, glF, glG, dglF, dglG, BUILDSTDERR: ^~~~ BUILDSTDERR: In file included from liberi-091216/source/eri.c:14: BUILDSTDERR: liberi-091216/source/eri.h:577:17: note: expected 'const double **' but argument is of type 'double **' BUILDSTDERR: const double *dF1[3], /* (IN) Overlap matrix */ BUILDSTDERR: ~~~~~~~~~~~~~~^~~~~~ BUILDSTDERR: liberi-091216/source/eri.c:228:56: warning: passing argument 7 of 'ERI_Integral_GL_d' from incompatible pointer type [-Wincompatible-pointer-types] BUILDSTDERR: ERI_Integral_GL_d(solver, I4, dI4, glF, glG, dglF, dglG, BUILDSTDERR: ^~~~ BUILDSTDERR: In file included from liberi-091216/source/eri.c:14: BUILDSTDERR: liberi-091216/source/eri.h:578:17: note: expected 'const double **' but argument is of type 'double **' BUILDSTDERR: const double *dF2[3], /* (IN) */ BUILDSTDERR: ~~~~~~~~~~~~~~^~~~~~ BUILDSTDERR: liberi-091216/source/eri.c:191:23: warning: unused variable 'clk3' [-Wunused-variable] BUILDSTDERR: clock_t clk1, clk2, clk3; BUILDSTDERR: ^~~~ BUILDSTDERR: liberi-091216/source/eri.c:191:17: warning: unused variable 'clk2' [-Wunused-variable] BUILDSTDERR: clock_t clk1, clk2, clk3; BUILDSTDERR: ^~~~ BUILDSTDERR: liberi-091216/source/eri.c:191:11: warning: unused variable 'clk1' [-Wunused-variable] BUILDSTDERR: clock_t clk1, clk2, clk3; BUILDSTDERR: ^~~~ BUILDSTDERR: liberi-091216/source/eri.c: In function 'orbital_T': BUILDSTDERR: liberi-091216/source/eri.c:268:17: warning: variable 'kmesh' set but not used [-Wunused-but-set-variable] BUILDSTDERR: const double *kmesh; BUILDSTDERR: ^~~~~ BUILDSTDERR: At top level: BUILDSTDERR: liberi-091216/source/eri.c:330:15: warning: 'orbital_r' defined but not used [-Wunused-function] BUILDSTDERR: static double orbital_r( BUILDSTDERR: ^~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -Dnosse -fopenmp -I./liberi-091216/source -g -c -o liberi-091216/source/eri_ll.o liberi-091216/source/eri_ll.c BUILDSTDERR: liberi-091216/source/eri_ll.c: In function 'ERI_Required_Size': BUILDSTDERR: liberi-091216/source/eri_ll.c:210:17: warning: variable 'jmax' set but not used [-Wunused-but-set-variable] BUILDSTDERR: int nq, type, jmax; BUILDSTDERR: ^~~~ BUILDSTDERR: liberi-091216/source/eri_ll.c: In function 'ERI_LL_Alpha': BUILDSTDERR: liberi-091216/source/eri_ll.c:597:26: warning: variable 'm1' set but not used [-Wunused-but-set-variable] BUILDSTDERR: int j, j1, j2, ir, l1, m1, l2, m2; BUILDSTDERR: ^~ BUILDSTDERR: liberi-091216/source/eri_ll.c: In function 'ERI_LL_Alpha_d': BUILDSTDERR: liberi-091216/source/eri_ll.c:755:29: warning: variable 'm1' set but not used [-Wunused-but-set-variable] BUILDSTDERR: int i, j, ir, j1, j2, l1, m1, l2, m2; BUILDSTDERR: ^~ BUILDSTDERR: liberi-091216/source/eri_ll.c: In function 'ERI_LL_Overlap': BUILDSTDERR: liberi-091216/source/eri_ll.c:1033:14: warning: unused variable 'j2m' [-Wunused-variable] BUILDSTDERR: const int *j2m = g_itbl_j2m; BUILDSTDERR: ^~~ BUILDSTDERR: liberi-091216/source/eri_ll.c:1032:14: warning: unused variable 'j2l' [-Wunused-variable] BUILDSTDERR: const int *j2l = g_itbl_j2l; BUILDSTDERR: ^~~ BUILDSTDERR: liberi-091216/source/eri_ll.c: In function 'ERI_LL_Overlap_d': BUILDSTDERR: liberi-091216/source/eri_ll.c:1178:49: warning: variable 'm' set but not used [-Wunused-but-set-variable] BUILDSTDERR: int i, j, j1, j2, ir, ia1, ia2, ip, ixyz, l, m; BUILDSTDERR: ^ BUILDSTDERR: liberi-091216/source/eri_ll.c:1178:46: warning: variable 'l' set but not used [-Wunused-but-set-variable] BUILDSTDERR: int i, j, j1, j2, ir, ia1, ia2, ip, ixyz, l, m; BUILDSTDERR: ^ BUILDSTDERR: liberi-091216/source/eri_ll.c: In function 'ERI_Integral_GL': BUILDSTDERR: liberi-091216/source/eri_ll.c:1672:18: warning: unused variable 'gnt_r' [-Wunused-variable] BUILDSTDERR: double k, gnt, gnt_r[2], sum[2], FG[2], int1[2], sum2[2]; BUILDSTDERR: ^~~~~ BUILDSTDERR: liberi-091216/source/eri_ll.c: In function 'ERI_Integral_GL_PrejY': BUILDSTDERR: liberi-091216/source/eri_ll.c:2165:13: warning: unused variable 'z' [-Wunused-variable] BUILDSTDERR: double k, z; BUILDSTDERR: ^ BUILDSTDERR: liberi-091216/source/eri_ll.c: In function 'ERI_Integral_GL_Post': BUILDSTDERR: liberi-091216/source/eri_ll.c:2316:15: warning: unused variable 'sh' [-Wunused-variable] BUILDSTDERR: double gnt, sh, sum; BUILDSTDERR: ^~ BUILDSTDERR: liberi-091216/source/eri_ll.c:2315:41: warning: unused variable 'l2' [-Wunused-variable] BUILDSTDERR: int iR, imR, i, j, j1, j2, ik, l, l1, l2; BUILDSTDERR: ^~ BUILDSTDERR: liberi-091216/source/eri_ll.c:2315:37: warning: unused variable 'l1' [-Wunused-variable] BUILDSTDERR: int iR, imR, i, j, j1, j2, ik, l, l1, l2; BUILDSTDERR: ^~ BUILDSTDERR: liberi-091216/source/eri_ll.c:2314:30: warning: unused variable 'lphase' [-Wunused-variable] BUILDSTDERR: int ngl, lmax, jmax, nmul, lphase; BUILDSTDERR: ^~~~~~ BUILDSTDERR: liberi-091216/source/eri_ll.c: In function 'ERI_Integral_GL_Post2': BUILDSTDERR: liberi-091216/source/eri_ll.c:2413:15: warning: unused variable 'sh' [-Wunused-variable] BUILDSTDERR: double gnt, sh, sum; BUILDSTDERR: ^~ BUILDSTDERR: liberi-091216/source/eri_ll.c:2412:41: warning: unused variable 'l2' [-Wunused-variable] BUILDSTDERR: int iR, imR, i, j, j1, j2, ik, l, l1, l2; BUILDSTDERR: ^~ BUILDSTDERR: liberi-091216/source/eri_ll.c:2412:37: warning: unused variable 'l1' [-Wunused-variable] BUILDSTDERR: int iR, imR, i, j, j1, j2, ik, l, l1, l2; BUILDSTDERR: ^~ BUILDSTDERR: liberi-091216/source/eri_ll.c:2411:30: warning: unused variable 'lphase' [-Wunused-variable] BUILDSTDERR: int ngl, lmax, jmax, nmul, lphase; BUILDSTDERR: ^~~~~~ BUILDSTDERR: liberi-091216/source/eri_ll.c: In function 'ERI_Integral_GL_X': BUILDSTDERR: liberi-091216/source/eri_ll.c:2488:41: warning: unused variable 'l2' [-Wunused-variable] BUILDSTDERR: int iR, imR, i, j, j1, j2, ik, l, l1, l2; BUILDSTDERR: ^~ BUILDSTDERR: liberi-091216/source/eri_ll.c:2488:37: warning: unused variable 'l1' [-Wunused-variable] BUILDSTDERR: int iR, imR, i, j, j1, j2, ik, l, l1, l2; BUILDSTDERR: ^~ BUILDSTDERR: liberi-091216/source/eri_ll.c:2488:7: warning: unused variable 'iR' [-Wunused-variable] BUILDSTDERR: int iR, imR, i, j, j1, j2, ik, l, l1, l2; BUILDSTDERR: ^~ BUILDSTDERR: liberi-091216/source/eri_ll.c:2487:30: warning: unused variable 'lphase' [-Wunused-variable] BUILDSTDERR: int ngl, lmax, jmax, nmul, lphase; BUILDSTDERR: ^~~~~~ BUILDSTDERR: liberi-091216/source/eri_ll.c: In function 'ERI_Size_of_Alpha': BUILDSTDERR: liberi-091216/source/eri_ll.c:375:32: warning: 'ndalp' may be used uninitialized in this function [-Wmaybe-uninitialized] BUILDSTDERR: return sizeof(double)*(ndalp + jmax); BUILDSTDERR: ~~~~~~~^~~~~~~ BUILDSTDERR: liberi-091216/source/eri_ll.c: In function 'ERI_Size_of_Overlap': BUILDSTDERR: liberi-091216/source/eri_ll.c:395:30: warning: 'ndp' may be used uninitialized in this function [-Wmaybe-uninitialized] BUILDSTDERR: return sizeof(double)*(ndp + jmax0); BUILDSTDERR: ~~~~~^~~~~~~~ BUILDSTDERR: liberi-091216/source/eri_ll.c: In function 'ERI_Size_of_GLF': BUILDSTDERR: liberi-091216/source/eri_ll.c:415:32: warning: 'ndglf' may be used uninitialized in this function [-Wmaybe-uninitialized] BUILDSTDERR: return sizeof(double)*(ndglf + jmax0); BUILDSTDERR: ~~~~~~~^~~~~~~~ BUILDSTDERR: liberi-091216/source/eri_ll.c: In function 'ERI_LL_Alpha': BUILDSTDERR: liberi-091216/source/eri_ll.c:632:15: warning: 'ndalp' may be used uninitialized in this function [-Wmaybe-uninitialized] BUILDSTDERR: amax = &alp[ndalp]; BUILDSTDERR: ^ BUILDSTDERR: liberi-091216/source/eri_ll.c: In function 'ERI_LL_Alpha_d': BUILDSTDERR: liberi-091216/source/eri_ll.c:813:3: warning: 'ndalp' may be used uninitialized in this function [-Wmaybe-uninitialized] BUILDSTDERR: for (ia=0; iaM; BUILDSTDERR: ^~~~~ BUILDSTDERR: liberi-091216/source/sbt/log/eri_fsbt.c: In function 'ERI_FSBT_Transform_Output': BUILDSTDERR: liberi-091216/source/sbt/log/eri_fsbt.c:286:10: warning: unused variable 'rho' [-Wunused-variable] BUILDSTDERR: double rho, kap, t, p, c, s, e; BUILDSTDERR: ^~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -Dnosse -fopenmp -I./liberi-091216/source -g -c -o liberi-091216/source/sbt/linear/eri_linfsbt.o liberi-091216/source/sbt/linear/eri_linfsbt.c mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -Dnosse -fopenmp -I./liberi-091216/source -o DosMain.o -c DosMain.c BUILDSTDERR: liberi-091216/source/sbt/linear/eri_linfsbt.c: In function 'segment_cubic': BUILDSTDERR: liberi-091216/source/sbt/linear/eri_linfsbt.c:294:53: warning: unused variable 'c3i' [-Wunused-variable] BUILDSTDERR: double dx, dy, c0r, c0i, c1r, c1i, c2r, c2i, c3r, c3i; BUILDSTDERR: ^~~ BUILDSTDERR: liberi-091216/source/sbt/linear/eri_linfsbt.c:294:48: warning: unused variable 'c3r' [-Wunused-variable] BUILDSTDERR: double dx, dy, c0r, c0i, c1r, c1i, c2r, c2i, c3r, c3i; BUILDSTDERR: ^~~ BUILDSTDERR: liberi-091216/source/sbt/linear/eri_linfsbt.c:294:43: warning: unused variable 'c2i' [-Wunused-variable] BUILDSTDERR: double dx, dy, c0r, c0i, c1r, c1i, c2r, c2i, c3r, c3i; BUILDSTDERR: ^~~ BUILDSTDERR: liberi-091216/source/sbt/linear/eri_linfsbt.c:294:38: warning: unused variable 'c2r' [-Wunused-variable] BUILDSTDERR: double dx, dy, c0r, c0i, c1r, c1i, c2r, c2i, c3r, c3i; BUILDSTDERR: ^~~ BUILDSTDERR: liberi-091216/source/sbt/linear/eri_linfsbt.c:294:33: warning: unused variable 'c1i' [-Wunused-variable] BUILDSTDERR: double dx, dy, c0r, c0i, c1r, c1i, c2r, c2i, c3r, c3i; BUILDSTDERR: ^~~ BUILDSTDERR: liberi-091216/source/sbt/linear/eri_linfsbt.c:294:28: warning: unused variable 'c1r' [-Wunused-variable] BUILDSTDERR: double dx, dy, c0r, c0i, c1r, c1i, c2r, c2i, c3r, c3i; BUILDSTDERR: ^~~ BUILDSTDERR: liberi-091216/source/sbt/linear/eri_linfsbt.c:294:23: warning: unused variable 'c0i' [-Wunused-variable] BUILDSTDERR: double dx, dy, c0r, c0i, c1r, c1i, c2r, c2i, c3r, c3i; BUILDSTDERR: ^~~ BUILDSTDERR: liberi-091216/source/sbt/linear/eri_linfsbt.c:294:18: warning: unused variable 'c0r' [-Wunused-variable] BUILDSTDERR: double dx, dy, c0r, c0i, c1r, c1i, c2r, c2i, c3r, c3i; BUILDSTDERR: ^~~ BUILDSTDERR: liberi-091216/source/sbt/linear/eri_linfsbt.c:294:14: warning: unused variable 'dy' [-Wunused-variable] BUILDSTDERR: double dx, dy, c0r, c0i, c1r, c1i, c2r, c2i, c3r, c3i; BUILDSTDERR: ^~ BUILDSTDERR: liberi-091216/source/sbt/linear/eri_linfsbt.c:294:10: warning: unused variable 'dx' [-Wunused-variable] BUILDSTDERR: double dx, dy, c0r, c0i, c1r, c1i, c2r, c2i, c3r, c3i; BUILDSTDERR: ^~ BUILDSTDERR: liberi-091216/source/sbt/linear/eri_linfsbt.c: In function 'recsum_cubic_twoway_new': BUILDSTDERR: liberi-091216/source/sbt/linear/eri_linfsbt.c:454:40: warning: unused variable 'dn7' [-Wunused-variable] BUILDSTDERR: double dn1, dn2, dn3, dn4, dn5, dn6, dn7; BUILDSTDERR: ^~~ BUILDSTDERR: liberi-091216/source/sbt/linear/eri_linfsbt.c: In function 'recsum_cubic_upward_new': BUILDSTDERR: liberi-091216/source/sbt/linear/eri_linfsbt.c:602:40: warning: unused variable 'dn7' [-Wunused-variable] BUILDSTDERR: double dn1, dn2, dn3, dn4, dn5, dn6, dn7; BUILDSTDERR: ^~~ BUILDSTDERR: liberi-091216/source/sbt/linear/eri_linfsbt.c:600:13: warning: unused variable 'j' [-Wunused-variable] BUILDSTDERR: int n, i, j; BUILDSTDERR: ^ BUILDSTDERR: liberi-091216/source/sbt/linear/eri_linfsbt.c: In function 'calculate_gamma': BUILDSTDERR: liberi-091216/source/sbt/linear/eri_linfsbt.c:793:42: warning: unused variable 'g7' [-Wunused-variable] BUILDSTDERR: double x, dx, tmp, g2, g3, g4, g5, g6, g7; BUILDSTDERR: ^~ BUILDSTDERR: liberi-091216/source/sbt/linear/eri_linfsbt.c:793:38: warning: unused variable 'g6' [-Wunused-variable] BUILDSTDERR: double x, dx, tmp, g2, g3, g4, g5, g6, g7; BUILDSTDERR: ^~ BUILDSTDERR: liberi-091216/source/sbt/linear/eri_linfsbt.c:793:34: warning: unused variable 'g5' [-Wunused-variable] BUILDSTDERR: double x, dx, tmp, g2, g3, g4, g5, g6, g7; BUILDSTDERR: ^~ BUILDSTDERR: liberi-091216/source/sbt/linear/eri_linfsbt.c:793:30: warning: unused variable 'g4' [-Wunused-variable] BUILDSTDERR: double x, dx, tmp, g2, g3, g4, g5, g6, g7; BUILDSTDERR: ^~ BUILDSTDERR: liberi-091216/source/sbt/linear/eri_linfsbt.c:793:26: warning: unused variable 'g3' [-Wunused-variable] BUILDSTDERR: double x, dx, tmp, g2, g3, g4, g5, g6, g7; BUILDSTDERR: ^~ BUILDSTDERR: liberi-091216/source/sbt/linear/eri_linfsbt.c:793:22: warning: unused variable 'g2' [-Wunused-variable] BUILDSTDERR: double x, dx, tmp, g2, g3, g4, g5, g6, g7; BUILDSTDERR: ^~ BUILDSTDERR: liberi-091216/source/sbt/linear/eri_linfsbt.c:793:17: warning: unused variable 'tmp' [-Wunused-variable] BUILDSTDERR: double x, dx, tmp, g2, g3, g4, g5, g6, g7; BUILDSTDERR: ^~~ BUILDSTDERR: liberi-091216/source/sbt/linear/eri_linfsbt.c:793:10: warning: unused variable 'x' [-Wunused-variable] BUILDSTDERR: double x, dx, tmp, g2, g3, g4, g5, g6, g7; BUILDSTDERR: ^ BUILDSTDERR: liberi-091216/source/sbt/linear/eri_linfsbt.c: In function 'transform_switch': BUILDSTDERR: liberi-091216/source/sbt/linear/eri_linfsbt.c:941:17: warning: unused variable 'iodd' [-Wunused-variable] BUILDSTDERR: int n, ieven, iodd; BUILDSTDERR: ^~~~ BUILDSTDERR: liberi-091216/source/sbt/linear/eri_linfsbt.c:941:10: warning: unused variable 'ieven' [-Wunused-variable] BUILDSTDERR: int n, ieven, iodd; BUILDSTDERR: ^~~~~ BUILDSTDERR: liberi-091216/source/sbt/linear/eri_linfsbt.c:941:7: warning: unused variable 'n' [-Wunused-variable] BUILDSTDERR: int n, ieven, iodd; BUILDSTDERR: ^ BUILDSTDERR: liberi-091216/source/sbt/linear/eri_linfsbt.c: In function 'transform_in': BUILDSTDERR: liberi-091216/source/sbt/linear/eri_linfsbt.c:961:7: warning: unused variable 'i' [-Wunused-variable] BUILDSTDERR: int i; BUILDSTDERR: ^ BUILDSTDERR: liberi-091216/source/sbt/linear/eri_linfsbt.c: In function 'transform_out': BUILDSTDERR: liberi-091216/source/sbt/linear/eri_linfsbt.c:999:22: warning: unused variable 'twon' [-Wunused-variable] BUILDSTDERR: double fact, twop, twon; BUILDSTDERR: ^~~~ BUILDSTDERR: liberi-091216/source/sbt/linear/eri_linfsbt.c:999:16: warning: unused variable 'twop' [-Wunused-variable] BUILDSTDERR: double fact, twop, twon; BUILDSTDERR: ^~~~ BUILDSTDERR: liberi-091216/source/sbt/linear/eri_linfsbt.c:999:10: warning: unused variable 'fact' [-Wunused-variable] BUILDSTDERR: double fact, twop, twon; BUILDSTDERR: ^~~~ BUILDSTDERR: DosMain.c: In function 'Dos_Histgram': BUILDSTDERR: DosMain.c:372:8: warning: unused variable 'fp_buf' [-Wunused-variable] BUILDSTDERR: char fp_buf[fp_bsize]; /* setvbuf */ BUILDSTDERR: ^~~~~~ BUILDSTDERR: DosMain.c: In function 'Dos_Gaussian': BUILDSTDERR: DosMain.c:487:8: warning: unused variable 'fp_buf' [-Wunused-variable] BUILDSTDERR: char fp_buf[fp_bsize]; /* setvbuf */ BUILDSTDERR: ^~~~~~ BUILDSTDERR: DosMain.c: In function 'DosDC_Gaussian': BUILDSTDERR: DosMain.c:667:8: warning: unused variable 'fp_buf' [-Wunused-variable] BUILDSTDERR: char fp_buf[fp_bsize]; /* setvbuf */ BUILDSTDERR: ^~~~~~ BUILDSTDERR: DosMain.c:660:16: warning: unused variable 'k' [-Wunused-variable] BUILDSTDERR: int spin,i,j,k,ieg,iecenter; BUILDSTDERR: ^ BUILDSTDERR: DosMain.c:660:14: warning: unused variable 'j' [-Wunused-variable] BUILDSTDERR: int spin,i,j,k,ieg,iecenter; BUILDSTDERR: ^ BUILDSTDERR: DosMain.c: In function 'Dos_NEGF': BUILDSTDERR: DosMain.c:839:8: warning: unused variable 'fp_buf' [-Wunused-variable] BUILDSTDERR: char fp_buf[fp_bsize]; /* setvbuf */ BUILDSTDERR: ^~~~~~ BUILDSTDERR: DosMain.c:832:18: warning: unused variable 'factor' [-Wunused-variable] BUILDSTDERR: double eg,x,xa,factor,wval; BUILDSTDERR: ^~~~~~ BUILDSTDERR: DosMain.c:832:15: warning: unused variable 'xa' [-Wunused-variable] BUILDSTDERR: double eg,x,xa,factor,wval; BUILDSTDERR: ^~ BUILDSTDERR: DosMain.c:832:13: warning: unused variable 'x' [-Wunused-variable] BUILDSTDERR: double eg,x,xa,factor,wval; BUILDSTDERR: ^ BUILDSTDERR: DosMain.c:832:10: warning: unused variable 'eg' [-Wunused-variable] BUILDSTDERR: double eg,x,xa,factor,wval; BUILDSTDERR: ^~ BUILDSTDERR: DosMain.c:830:22: warning: unused variable 'iecenter' [-Wunused-variable] BUILDSTDERR: int spin,i,j,k,ieg,iecenter; BUILDSTDERR: ^~~~~~~~ BUILDSTDERR: DosMain.c:828:7: warning: unused variable 'iewidth' [-Wunused-variable] BUILDSTDERR: int iewidth,ie; BUILDSTDERR: ^~~~~~~ BUILDSTDERR: DosMain.c:827:10: warning: unused variable 'pi2' [-Wunused-variable] BUILDSTDERR: double pi2; BUILDSTDERR: ^~~ BUILDSTDERR: DosMain.c: In function 'Dos_Tetrahedron': BUILDSTDERR: DosMain.c:986:8: warning: unused variable 'fp_buf' [-Wunused-variable] BUILDSTDERR: char fp_buf[fp_bsize]; /* setvbuf */ BUILDSTDERR: ^~~~~~ BUILDSTDERR: DosMain.c: In function 'Spectra_Gaussian': BUILDSTDERR: DosMain.c:1179:8: warning: unused variable 'fp_buf' [-Wunused-variable] BUILDSTDERR: char fp_buf[fp_bsize]; /* setvbuf */ BUILDSTDERR: ^~~~~~ BUILDSTDERR: DosMain.c:1175:28: warning: unused variable 'dE' [-Wunused-variable] BUILDSTDERR: double dossum[2],MulP[5],dE; BUILDSTDERR: ^~ BUILDSTDERR: DosMain.c:1175:20: warning: unused variable 'MulP' [-Wunused-variable] BUILDSTDERR: double dossum[2],MulP[5],dE; BUILDSTDERR: ^~~~ BUILDSTDERR: DosMain.c: In function 'SpectraDC_Gaussian': BUILDSTDERR: DosMain.c:1537:8: warning: unused variable 'fp_buf' [-Wunused-variable] BUILDSTDERR: char fp_buf[fp_bsize]; /* setvbuf */ BUILDSTDERR: ^~~~~~ BUILDSTDERR: DosMain.c:1528:14: warning: unused variable 'i_Dos' [-Wunused-variable] BUILDSTDERR: int N_Dos, i_Dos[10]; BUILDSTDERR: ^~~~~ BUILDSTDERR: DosMain.c:1528:7: warning: unused variable 'N_Dos' [-Wunused-variable] BUILDSTDERR: int N_Dos, i_Dos[10]; BUILDSTDERR: ^~~~~ BUILDSTDERR: DosMain.c:1526:15: warning: unused variable 'rval' [-Wunused-variable] BUILDSTDERR: double eg,x,rval,xa,tmp1; BUILDSTDERR: ^~~~ BUILDSTDERR: DosMain.c:1524:16: warning: unused variable 'k' [-Wunused-variable] BUILDSTDERR: int i,spin,j,k; BUILDSTDERR: ^ BUILDSTDERR: DosMain.c:1524:14: warning: unused variable 'j' [-Wunused-variable] BUILDSTDERR: int i,spin,j,k; BUILDSTDERR: ^ BUILDSTDERR: DosMain.c: In function 'Spectra_Tetrahedron': BUILDSTDERR: DosMain.c:1854:8: warning: unused variable 'fp_buf' [-Wunused-variable] BUILDSTDERR: char fp_buf[fp_bsize]; /* setvbuf */ BUILDSTDERR: ^~~~~~ BUILDSTDERR: DosMain.c: In function 'Spectra_NEGF': BUILDSTDERR: DosMain.c:2317:8: warning: unused variable 'fp_buf' [-Wunused-variable] BUILDSTDERR: char fp_buf[fp_bsize]; /* setvbuf */ BUILDSTDERR: ^~~~~~ BUILDSTDERR: DosMain.c:2313:28: warning: unused variable 'dE' [-Wunused-variable] BUILDSTDERR: double dossum[2],MulP[5],dE; BUILDSTDERR: ^~ BUILDSTDERR: DosMain.c:2313:20: warning: unused variable 'MulP' [-Wunused-variable] BUILDSTDERR: double dossum[2],MulP[5],dE; BUILDSTDERR: ^~~~ BUILDSTDERR: DosMain.c:2310:19: warning: unused variable 'iecenter' [-Wunused-variable] BUILDSTDERR: int iewidth,ie,iecenter; BUILDSTDERR: ^~~~~~~~ BUILDSTDERR: DosMain.c:2310:8: warning: unused variable 'iewidth' [-Wunused-variable] BUILDSTDERR: int iewidth,ie,iecenter; BUILDSTDERR: ^~~~~~~ BUILDSTDERR: DosMain.c:2309:14: warning: unused variable 'factor' [-Wunused-variable] BUILDSTDERR: double pi2,factor; BUILDSTDERR: ^~~~~~ BUILDSTDERR: DosMain.c:2309:10: warning: unused variable 'pi2' [-Wunused-variable] BUILDSTDERR: double pi2,factor; BUILDSTDERR: ^~~ BUILDSTDERR: DosMain.c:2306:20: warning: unused variable 'xa' [-Wunused-variable] BUILDSTDERR: double eg,x,rval,xa; BUILDSTDERR: ^~ BUILDSTDERR: DosMain.c:2306:13: warning: unused variable 'x' [-Wunused-variable] BUILDSTDERR: double eg,x,rval,xa; BUILDSTDERR: ^ BUILDSTDERR: DosMain.c:2306:10: warning: unused variable 'eg' [-Wunused-variable] BUILDSTDERR: double eg,x,rval,xa; BUILDSTDERR: ^~ BUILDSTDERR: DosMain.c: In function 'input_file_eg': BUILDSTDERR: DosMain.c:2699:9: warning: suggest parentheses around assignment used as truth value [-Wparentheses] BUILDSTDERR: if (fp=input_find("FermiEps || (cal_partial_charge && (FermiEps0)&&(nrtable[tmpi][tmpj][tmpk] calculate Voronoi charges\n");fflush(stdout); BUILDSTDERR: ^~ BUILDSTDERR: Voronoi_Charge.c:52:80: note: ...this statement, but the latter is misleadingly indented as if it were guarded by the 'if' BUILDSTDERR: if (myid==Host_ID) printf("\n calculate Voronoi charges\n");fflush(stdout); BUILDSTDERR: ^~~~~~ BUILDSTDERR: Voronoi_Charge.c:46:20: warning: variable 'Nprocs' set but not used [-Wunused-but-set-variable] BUILDSTDERR: int OMPID,Nthrds,Nprocs; BUILDSTDERR: ^~~~~~ BUILDSTDERR: Voronoi_Charge.c:43:15: warning: unused variable 'request' [-Wunused-variable] BUILDSTDERR: MPI_Request request; BUILDSTDERR: ^~~~~~~ BUILDSTDERR: Voronoi_Charge.c:42:14: warning: unused variable 'stat' [-Wunused-variable] BUILDSTDERR: MPI_Status stat; BUILDSTDERR: ^~~~ BUILDSTDERR: Voronoi_Charge.c:40:8: warning: unused variable 'buf' [-Wunused-variable] BUILDSTDERR: char buf[fp_bsize]; /* setvbuf */ BUILDSTDERR: ^~~ BUILDSTDERR: Voronoi_Charge.c:37:21: warning: unused variable 'tag' [-Wunused-variable] BUILDSTDERR: int numprocs,myid,tag=999,ID; BUILDSTDERR: ^~~ BUILDSTDERR: Voronoi_Charge.c:26:25: warning: unused variable 'fw' [-Wunused-variable] BUILDSTDERR: double x,y,z,dx,dy,dz,fw; BUILDSTDERR: ^~ BUILDSTDERR: Voronoi_Charge.c:26:22: warning: unused variable 'dz' [-Wunused-variable] BUILDSTDERR: double x,y,z,dx,dy,dz,fw; BUILDSTDERR: ^~ BUILDSTDERR: Voronoi_Charge.c:26:19: warning: unused variable 'dy' [-Wunused-variable] BUILDSTDERR: double x,y,z,dx,dy,dz,fw; BUILDSTDERR: ^~ BUILDSTDERR: Voronoi_Charge.c:26:16: warning: unused variable 'dx' [-Wunused-variable] BUILDSTDERR: double x,y,z,dx,dy,dz,fw; BUILDSTDERR: ^~ BUILDSTDERR: Voronoi_Charge.c:25:24: warning: unused variable 'Nh' [-Wunused-variable] BUILDSTDERR: int Cwan,GNc,GRc,Nog,Nh,MN,spin; BUILDSTDERR: ^~ BUILDSTDERR: Voronoi_Charge.c:25:7: warning: variable 'Cwan' set but not used [-Wunused-but-set-variable] BUILDSTDERR: int Cwan,GNc,GRc,Nog,Nh,MN,spin; BUILDSTDERR: ^~~~ BUILDSTDERR: Voronoi_Charge.c:24:30: warning: unused variable 'Gh_AN' [-Wunused-variable] BUILDSTDERR: int Mc_AN,Gc_AN,Mh_AN,h_AN,Gh_AN; BUILDSTDERR: ^~~~~ BUILDSTDERR: Voronoi_Charge.c:24:25: warning: unused variable 'h_AN' [-Wunused-variable] BUILDSTDERR: int Mc_AN,Gc_AN,Mh_AN,h_AN,Gh_AN; BUILDSTDERR: ^~~~ BUILDSTDERR: Voronoi_Charge.c:24:19: warning: unused variable 'Mh_AN' [-Wunused-variable] BUILDSTDERR: int Mc_AN,Gc_AN,Mh_AN,h_AN,Gh_AN; BUILDSTDERR: ^~~~~ BUILDSTDERR: Voronoi_Charge.c:23:10: warning: variable 'time0' set but not used [-Wunused-but-set-variable] BUILDSTDERR: double time0; BUILDSTDERR: ^~~~~ BUILDSTDERR: In file included from Voronoi_Charge.c:16: BUILDSTDERR: Voronoi_Charge.c: At top level: BUILDSTDERR: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined BUILDSTDERR: inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); BUILDSTDERR: ^~~~~~~~~~~~~~~~ BUILDSTDERR: In file included from Voronoi_Charge.c:16: BUILDSTDERR: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] BUILDSTDERR: static int NBLK=128; BUILDSTDERR: ^~~~ BUILDSTDERR: In file included from Voronoi_Charge.c:16: BUILDSTDERR: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] BUILDSTDERR: static int fundamentalNum[4]={2,3,5,7}; BUILDSTDERR: ^~~~~~~~~~~~~~ BUILDSTDERR: openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] BUILDSTDERR: static int NfundamentalNum=4; BUILDSTDERR: ^~~~~~~~~~~~~~~ BUILDSTDERR: openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] BUILDSTDERR: static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ BUILDSTDERR: ^~~~~~~~~~~~~~ BUILDSTDERR: Voronoi_Charge.c: In function 'Voronoi_Charge': BUILDSTDERR: Voronoi_Charge.c:221:24: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] BUILDSTDERR: sprintf(file_VC,"%s%s.VC",filepath,filename); BUILDSTDERR: ^~ ~~~~~~~~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from Voronoi_Charge.c:12: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 4 and 1002 bytes into a destination of size 500 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -Dnosse -fopenmp -I./liberi-091216/source -c Voronoi_Orbital_Moment.c BUILDSTDERR: Voronoi_Orbital_Moment.c: In function 'Voronoi_Orbital_Moment': BUILDSTDERR: Voronoi_Orbital_Moment.c:59:3: warning: this 'if' clause does not guard... [-Wmisleading-indentation] BUILDSTDERR: if (myid==Host_ID) printf("\n calculate Voronoi orbital moment\n");fflush(stdout); BUILDSTDERR: ^~ BUILDSTDERR: Voronoi_Orbital_Moment.c:59:95: note: ...this statement, but the latter is misleadingly indented as if it were guarded by the 'if' BUILDSTDERR: if (myid==Host_ID) printf("\n calculate Voronoi orbital moment\n");fflush(stdout); BUILDSTDERR: ^~~~~~ BUILDSTDERR: Voronoi_Orbital_Moment.c:38:8: warning: unused variable 'buf' [-Wunused-variable] BUILDSTDERR: char buf[fp_bsize]; /* setvbuf */ BUILDSTDERR: ^~~ BUILDSTDERR: Voronoi_Orbital_Moment.c:37:8: warning: unused variable 'file_VOM' [-Wunused-variable] BUILDSTDERR: char file_VOM[YOUSO10]; BUILDSTDERR: ^~~~~~~~ BUILDSTDERR: Voronoi_Orbital_Moment.c:36:9: warning: unused variable 'fp_VOM' [-Wunused-variable] BUILDSTDERR: FILE *fp_VOM; BUILDSTDERR: ^~~~~~ BUILDSTDERR: Voronoi_Orbital_Moment.c:34:19: warning: variable 'MR_AN' set but not used [-Wunused-but-set-variable] BUILDSTDERR: int hR_AN,hL_AN,MR_AN,ML_AN,kl,m,GL_AN,GR_AN; BUILDSTDERR: ^~~~~ BUILDSTDERR: Voronoi_Orbital_Moment.c: In function 'Orbitals_on_Grid': BUILDSTDERR: Voronoi_Orbital_Moment.c:686:32: warning: variable 'Rmin' set but not used [-Wunused-but-set-variable] BUILDSTDERR: double siQ,coQ,siP,coP,Q,P,R,Rmin; BUILDSTDERR: ^~~~ BUILDSTDERR: Voronoi_Orbital_Moment.c:683:20: warning: unused variable 'i1' [-Wunused-variable] BUILDSTDERR: int i,L0,Mul0,M0,i1,L; BUILDSTDERR: ^~ BUILDSTDERR: Voronoi_Orbital_Moment.c:683:7: warning: unused variable 'i' [-Wunused-variable] BUILDSTDERR: int i,L0,Mul0,M0,i1,L; BUILDSTDERR: ^ BUILDSTDERR: In file included from Voronoi_Orbital_Moment.c:18: BUILDSTDERR: Voronoi_Orbital_Moment.c: At top level: BUILDSTDERR: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined BUILDSTDERR: inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); BUILDSTDERR: ^~~~~~~~~~~~~~~~ BUILDSTDERR: In file included from Voronoi_Orbital_Moment.c:18: BUILDSTDERR: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] BUILDSTDERR: static int NBLK=128; BUILDSTDERR: ^~~~ BUILDSTDERR: In file included from Voronoi_Orbital_Moment.c:18: BUILDSTDERR: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] BUILDSTDERR: static int fundamentalNum[4]={2,3,5,7}; BUILDSTDERR: ^~~~~~~~~~~~~~ BUILDSTDERR: openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] BUILDSTDERR: static int NfundamentalNum=4; BUILDSTDERR: ^~~~~~~~~~~~~~~ BUILDSTDERR: openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] BUILDSTDERR: static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ BUILDSTDERR: ^~~~~~~~~~~~~~ BUILDSTDERR: Voronoi_Orbital_Moment.c: In function 'Voronoi_Orbital_Moment': BUILDSTDERR: Voronoi_Orbital_Moment.c:379:2: warning: 'tmp_array' may be used uninitialized in this function [-Wmaybe-uninitialized] BUILDSTDERR: free(tmp_array); /* freeing of array */ BUILDSTDERR: ^~~~~~~~~~~~~~~ BUILDSTDERR: Set_ProExpn_VNA.c: In function 'Set_VNA2._omp_fn.4': BUILDSTDERR: Set_ProExpn_VNA.c:2866:14: warning: 'vsbi' may be used uninitialized in this function [-Wmaybe-uninitialized] BUILDSTDERR: tsb[n+1] = vsbi; BUILDSTDERR: ~~~~~~~~~^~~~~~ BUILDSTDERR: Set_ProExpn_VNA.c:2815:30: note: 'vsbi' was declared here BUILDSTDERR: double invx,vsb0,vsb1,vsb2,vsbi; BUILDSTDERR: ^~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -Dnosse -fopenmp -I./liberi-091216/source -c Fuzzy_Weight.c BUILDSTDERR: Fuzzy_Weight.c: In function 'Fuzzy_Weight': BUILDSTDERR: Fuzzy_Weight.c:28:9: warning: unused variable 'j' [-Wunused-variable] BUILDSTDERR: int i,j,p_AN,Gp_AN,Gs_AN,s_AN,Rnp,Rns; BUILDSTDERR: ^ BUILDSTDERR: Fuzzy_Weight.c:28:7: warning: unused variable 'i' [-Wunused-variable] BUILDSTDERR: int i,j,p_AN,Gp_AN,Gs_AN,s_AN,Rnp,Rns; BUILDSTDERR: ^ BUILDSTDERR: Fuzzy_Weight.c: In function 'Smear': BUILDSTDERR: Fuzzy_Weight.c:98:11: warning: unused variable 'k' [-Wunused-variable] BUILDSTDERR: int i,j,k; BUILDSTDERR: ^ BUILDSTDERR: Fuzzy_Weight.c:98:9: warning: unused variable 'j' [-Wunused-variable] BUILDSTDERR: int i,j,k; BUILDSTDERR: ^ BUILDSTDERR: In file included from Fuzzy_Weight.c:17: BUILDSTDERR: Fuzzy_Weight.c: At top level: BUILDSTDERR: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined BUILDSTDERR: inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); BUILDSTDERR: ^~~~~~~~~~~~~~~~ BUILDSTDERR: In file included from Fuzzy_Weight.c:17: BUILDSTDERR: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] BUILDSTDERR: static int NBLK=128; BUILDSTDERR: ^~~~ BUILDSTDERR: In file included from Fuzzy_Weight.c:17: BUILDSTDERR: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] BUILDSTDERR: static int fundamentalNum[4]={2,3,5,7}; BUILDSTDERR: ^~~~~~~~~~~~~~ BUILDSTDERR: openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] BUILDSTDERR: static int NfundamentalNum=4; BUILDSTDERR: ^~~~~~~~~~~~~~~ BUILDSTDERR: openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] BUILDSTDERR: static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ BUILDSTDERR: ^~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -Dnosse -fopenmp -I./liberi-091216/source -c dampingF.c BUILDSTDERR: dampingF.c: In function 'dampingF': BUILDSTDERR: dampingF.c:23:16: warning: variable 'c2' set but not used [-Wunused-but-set-variable] BUILDSTDERR: double c0,c1,c2,c3,c4,c5; BUILDSTDERR: ^~ BUILDSTDERR: dampingF.c:23:13: warning: variable 'c1' set but not used [-Wunused-but-set-variable] BUILDSTDERR: double c0,c1,c2,c3,c4,c5; BUILDSTDERR: ^~ BUILDSTDERR: dampingF.c:23:10: warning: variable 'c0' set but not used [-Wunused-but-set-variable] BUILDSTDERR: double c0,c1,c2,c3,c4,c5; BUILDSTDERR: ^~ BUILDSTDERR: dampingF.c:22:11: warning: unused variable 'k' [-Wunused-variable] BUILDSTDERR: int i,j,k; BUILDSTDERR: ^ BUILDSTDERR: dampingF.c:22:9: warning: unused variable 'j' [-Wunused-variable] BUILDSTDERR: int i,j,k; BUILDSTDERR: ^ BUILDSTDERR: dampingF.c:22:7: warning: unused variable 'i' [-Wunused-variable] BUILDSTDERR: int i,j,k; BUILDSTDERR: ^ BUILDSTDERR: In file included from dampingF.c:16: BUILDSTDERR: dampingF.c: At top level: BUILDSTDERR: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined BUILDSTDERR: inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); BUILDSTDERR: ^~~~~~~~~~~~~~~~ BUILDSTDERR: In file included from dampingF.c:16: BUILDSTDERR: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] BUILDSTDERR: static int NBLK=128; BUILDSTDERR: ^~~~ BUILDSTDERR: In file included from dampingF.c:16: BUILDSTDERR: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] BUILDSTDERR: static int fundamentalNum[4]={2,3,5,7}; BUILDSTDERR: ^~~~~~~~~~~~~~ BUILDSTDERR: openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] BUILDSTDERR: static int NfundamentalNum=4; BUILDSTDERR: ^~~~~~~~~~~~~~~ BUILDSTDERR: openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] BUILDSTDERR: static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ BUILDSTDERR: ^~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -Dnosse -fopenmp -I./liberi-091216/source -c deri_dampingF.c BUILDSTDERR: deri_dampingF.c: In function 'deri_dampingF': BUILDSTDERR: deri_dampingF.c:26:22: warning: variable 'r5' set but not used [-Wunused-but-set-variable] BUILDSTDERR: double r0,r2,r3,r4,r5,f; BUILDSTDERR: ^~ BUILDSTDERR: deri_dampingF.c:24:16: warning: variable 'c2' set but not used [-Wunused-but-set-variable] BUILDSTDERR: double c0,c1,c2,c3,c4,c5; BUILDSTDERR: ^~ BUILDSTDERR: deri_dampingF.c:24:13: warning: variable 'c1' set but not used [-Wunused-but-set-variable] BUILDSTDERR: double c0,c1,c2,c3,c4,c5; BUILDSTDERR: ^~ BUILDSTDERR: deri_dampingF.c:24:10: warning: variable 'c0' set but not used [-Wunused-but-set-variable] BUILDSTDERR: double c0,c1,c2,c3,c4,c5; BUILDSTDERR: ^~ BUILDSTDERR: deri_dampingF.c:23:11: warning: unused variable 'k' [-Wunused-variable] BUILDSTDERR: int i,j,k; BUILDSTDERR: ^ BUILDSTDERR: deri_dampingF.c:23:9: warning: unused variable 'j' [-Wunused-variable] BUILDSTDERR: int i,j,k; BUILDSTDERR: ^ BUILDSTDERR: deri_dampingF.c:23:7: warning: unused variable 'i' [-Wunused-variable] BUILDSTDERR: int i,j,k; BUILDSTDERR: ^ BUILDSTDERR: In file included from deri_dampingF.c:17: BUILDSTDERR: deri_dampingF.c: At top level: BUILDSTDERR: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined BUILDSTDERR: inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); BUILDSTDERR: ^~~~~~~~~~~~~~~~ BUILDSTDERR: In file included from deri_dampingF.c:17: BUILDSTDERR: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] BUILDSTDERR: static int NBLK=128; BUILDSTDERR: ^~~~ BUILDSTDERR: In file included from deri_dampingF.c:17: BUILDSTDERR: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] BUILDSTDERR: static int fundamentalNum[4]={2,3,5,7}; BUILDSTDERR: ^~~~~~~~~~~~~~ BUILDSTDERR: openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] BUILDSTDERR: static int NfundamentalNum=4; BUILDSTDERR: ^~~~~~~~~~~~~~~ BUILDSTDERR: openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] BUILDSTDERR: static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ BUILDSTDERR: ^~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -Dnosse -fopenmp -I./liberi-091216/source -c Spherical_Bessel.c BUILDSTDERR: Spherical_Bessel.c: In function 'Spherical_Bessel': BUILDSTDERR: Spherical_Bessel.c:27:40: warning: variable 'ix2' set but not used [-Wunused-but-set-variable] BUILDSTDERR: double j0,j1,j0p,j1p,sf,tmp,si,co,ix,ix2; BUILDSTDERR: ^~~ BUILDSTDERR: Spherical_Bessel.c:27:20: warning: unused variable 'j1p' [-Wunused-variable] BUILDSTDERR: double j0,j1,j0p,j1p,sf,tmp,si,co,ix,ix2; BUILDSTDERR: ^~~ BUILDSTDERR: Spherical_Bessel.c:27:16: warning: unused variable 'j0p' [-Wunused-variable] BUILDSTDERR: double j0,j1,j0p,j1p,sf,tmp,si,co,ix,ix2; BUILDSTDERR: ^~~ BUILDSTDERR: Spherical_Bessel.c:24:16: warning: unused variable 'p' [-Wunused-variable] BUILDSTDERR: int m,n,nmax,p; BUILDSTDERR: ^ BUILDSTDERR: In file included from Spherical_Bessel.c:16: BUILDSTDERR: At top level: BUILDSTDERR: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] BUILDSTDERR: static int NBLK=128; BUILDSTDERR: ^~~~ BUILDSTDERR: In file included from Spherical_Bessel.c:16: BUILDSTDERR: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] BUILDSTDERR: static int fundamentalNum[4]={2,3,5,7}; BUILDSTDERR: ^~~~~~~~~~~~~~ BUILDSTDERR: openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] BUILDSTDERR: static int NfundamentalNum=4; BUILDSTDERR: ^~~~~~~~~~~~~~~ BUILDSTDERR: openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] BUILDSTDERR: static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ BUILDSTDERR: ^~~~~~~~~~~~~~ BUILDSTDERR: Set_ProExpn_VNA.c: In function 'Set_ProExpn_VNA': BUILDSTDERR: Set_ProExpn_VNA.c:1169:2: warning: 'tmp_array' may be used uninitialized in this function [-Wmaybe-uninitialized] BUILDSTDERR: free(tmp_array); /* freeing of array */ BUILDSTDERR: ^~~~~~~~~~~~~~~ BUILDSTDERR: Set_ProExpn_VNA.c:80:16: note: 'tmp_array' was declared here BUILDSTDERR: Type_DS_VNA *tmp_array; BUILDSTDERR: ^~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -Dnosse -fopenmp -I./liberi-091216/source -c iterout.c BUILDSTDERR: iterout.c: In function 'iterout': BUILDSTDERR: iterout.c:26:8: warning: unused variable 'buf' [-Wunused-variable] BUILDSTDERR: char buf[fp_bsize]; /* setvbuf */ BUILDSTDERR: ^~~ BUILDSTDERR: iterout.c:21:43: warning: unused variable 'zido' [-Wunused-variable] BUILDSTDERR: double dt,itermax,aa,dx,dy,dz,xido,yido,zido; BUILDSTDERR: ^~~~ BUILDSTDERR: iterout.c:21:38: warning: unused variable 'yido' [-Wunused-variable] BUILDSTDERR: double dt,itermax,aa,dx,dy,dz,xido,yido,zido; BUILDSTDERR: ^~~~ BUILDSTDERR: iterout.c:21:33: warning: unused variable 'xido' [-Wunused-variable] BUILDSTDERR: double dt,itermax,aa,dx,dy,dz,xido,yido,zido; BUILDSTDERR: ^~~~ BUILDSTDERR: iterout.c:21:30: warning: unused variable 'dz' [-Wunused-variable] BUILDSTDERR: double dt,itermax,aa,dx,dy,dz,xido,yido,zido; BUILDSTDERR: ^~ BUILDSTDERR: iterout.c:21:27: warning: unused variable 'dy' [-Wunused-variable] BUILDSTDERR: double dt,itermax,aa,dx,dy,dz,xido,yido,zido; BUILDSTDERR: ^~ BUILDSTDERR: iterout.c:21:24: warning: unused variable 'dx' [-Wunused-variable] BUILDSTDERR: double dt,itermax,aa,dx,dy,dz,xido,yido,zido; BUILDSTDERR: ^~ BUILDSTDERR: iterout.c:21:21: warning: unused variable 'aa' [-Wunused-variable] BUILDSTDERR: double dt,itermax,aa,dx,dy,dz,xido,yido,zido; BUILDSTDERR: ^~ BUILDSTDERR: iterout.c:21:13: warning: unused variable 'itermax' [-Wunused-variable] BUILDSTDERR: double dt,itermax,aa,dx,dy,dz,xido,yido,zido; BUILDSTDERR: ^~~~~~~ BUILDSTDERR: iterout.c:21:10: warning: unused variable 'dt' [-Wunused-variable] BUILDSTDERR: double dt,itermax,aa,dx,dy,dz,xido,yido,zido; BUILDSTDERR: ^~ BUILDSTDERR: In file included from iterout.c:16: BUILDSTDERR: iterout.c: At top level: BUILDSTDERR: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined BUILDSTDERR: inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); BUILDSTDERR: ^~~~~~~~~~~~~~~~ BUILDSTDERR: In file included from iterout.c:16: BUILDSTDERR: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] BUILDSTDERR: static int NBLK=128; BUILDSTDERR: ^~~~ BUILDSTDERR: In file included from iterout.c:16: BUILDSTDERR: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] BUILDSTDERR: static int fundamentalNum[4]={2,3,5,7}; BUILDSTDERR: ^~~~~~~~~~~~~~ BUILDSTDERR: openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] BUILDSTDERR: static int NfundamentalNum=4; BUILDSTDERR: ^~~~~~~~~~~~~~~ BUILDSTDERR: openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] BUILDSTDERR: static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ BUILDSTDERR: ^~~~~~~~~~~~~~ BUILDSTDERR: iterout.c: In function 'iterout': BUILDSTDERR: iterout.c:170:23: warning: '__builtin___sprintf_chk' may write a terminating nul past the end of the destination [-Wformat-overflow=] BUILDSTDERR: sprintf(fileXYZ,"%s2",fileSDRC); BUILDSTDERR: ^ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from iterout.c:15: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 2 and 501 bytes into a destination of size 500 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -Dnosse -fopenmp -I./liberi-091216/source -c iterout_md.c BUILDSTDERR: iterout_md.c: In function 'iterout_md': BUILDSTDERR: iterout_md.c:21:8: warning: unused variable 'buf' [-Wunused-variable] BUILDSTDERR: char buf[fp_bsize]; /* setvbuf */ BUILDSTDERR: ^~~ BUILDSTDERR: iterout_md.c:19:43: warning: unused variable 'zido' [-Wunused-variable] BUILDSTDERR: double dt,itermax,aa,dx,dy,dz,xido,yido,zido; BUILDSTDERR: ^~~~ BUILDSTDERR: iterout_md.c:19:38: warning: unused variable 'yido' [-Wunused-variable] BUILDSTDERR: double dt,itermax,aa,dx,dy,dz,xido,yido,zido; BUILDSTDERR: ^~~~ BUILDSTDERR: iterout_md.c:19:33: warning: unused variable 'xido' [-Wunused-variable] BUILDSTDERR: double dt,itermax,aa,dx,dy,dz,xido,yido,zido; BUILDSTDERR: ^~~~ BUILDSTDERR: iterout_md.c:19:30: warning: unused variable 'dz' [-Wunused-variable] BUILDSTDERR: double dt,itermax,aa,dx,dy,dz,xido,yido,zido; BUILDSTDERR: ^~ BUILDSTDERR: iterout_md.c:19:27: warning: unused variable 'dy' [-Wunused-variable] BUILDSTDERR: double dt,itermax,aa,dx,dy,dz,xido,yido,zido; BUILDSTDERR: ^~ BUILDSTDERR: iterout_md.c:19:24: warning: unused variable 'dx' [-Wunused-variable] BUILDSTDERR: double dt,itermax,aa,dx,dy,dz,xido,yido,zido; BUILDSTDERR: ^~ BUILDSTDERR: iterout_md.c:19:21: warning: unused variable 'aa' [-Wunused-variable] BUILDSTDERR: double dt,itermax,aa,dx,dy,dz,xido,yido,zido; BUILDSTDERR: ^~ BUILDSTDERR: iterout_md.c:19:13: warning: unused variable 'itermax' [-Wunused-variable] BUILDSTDERR: double dt,itermax,aa,dx,dy,dz,xido,yido,zido; BUILDSTDERR: ^~~~~~~ BUILDSTDERR: iterout_md.c:19:10: warning: unused variable 'dt' [-Wunused-variable] BUILDSTDERR: double dt,itermax,aa,dx,dy,dz,xido,yido,zido; BUILDSTDERR: ^~ BUILDSTDERR: iterout_md.c:18:11: warning: unused variable 'k' [-Wunused-variable] BUILDSTDERR: int i,j,k; BUILDSTDERR: ^ BUILDSTDERR: iterout_md.c:18:9: warning: unused variable 'j' [-Wunused-variable] BUILDSTDERR: int i,j,k; BUILDSTDERR: ^ BUILDSTDERR: iterout_md.c:18:7: warning: unused variable 'i' [-Wunused-variable] BUILDSTDERR: int i,j,k; BUILDSTDERR: ^ BUILDSTDERR: In file included from iterout_md.c:14: BUILDSTDERR: iterout_md.c: At top level: BUILDSTDERR: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined BUILDSTDERR: inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); BUILDSTDERR: ^~~~~~~~~~~~~~~~ BUILDSTDERR: In file included from iterout_md.c:14: BUILDSTDERR: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] BUILDSTDERR: static int NBLK=128; BUILDSTDERR: ^~~~ BUILDSTDERR: In file included from iterout_md.c:14: BUILDSTDERR: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] BUILDSTDERR: static int fundamentalNum[4]={2,3,5,7}; BUILDSTDERR: ^~~~~~~~~~~~~~ BUILDSTDERR: openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] BUILDSTDERR: static int NfundamentalNum=4; BUILDSTDERR: ^~~~~~~~~~~~~~~ BUILDSTDERR: openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] BUILDSTDERR: static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ BUILDSTDERR: ^~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -Dnosse -fopenmp -I./liberi-091216/source -c Allocate_Arrays.c BUILDSTDERR: iterout_md.c: In function 'iterout_md': BUILDSTDERR: iterout_md.c:73:26: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] BUILDSTDERR: sprintf(fileEvsLC,"%s%s.EvsLC",filepath,filename); BUILDSTDERR: ^~ ~~~~~~~~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from iterout_md.c:13: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 7 and 1005 bytes into a destination of size 500 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: iterout_md.c:99:26: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] BUILDSTDERR: sprintf(fileEvsLC,"%s%s.DF",filepath,filename); BUILDSTDERR: ^~ ~~~~~~~~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from iterout_md.c:13: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 4 and 1002 bytes into a destination of size 500 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: Allocate_Arrays.c: In function 'Allocate_Arrays': BUILDSTDERR: Allocate_Arrays.c:8:32: warning: unused variable 'al' [-Wunused-variable] BUILDSTDERR: int i,j,k,ii,L,ct_AN,wan,p,l,al,so,spin; BUILDSTDERR: ^~ BUILDSTDERR: Allocate_Arrays.c:8:24: warning: unused variable 'wan' [-Wunused-variable] BUILDSTDERR: int i,j,k,ii,L,ct_AN,wan,p,l,al,so,spin; BUILDSTDERR: ^~~ BUILDSTDERR: Allocate_Arrays.c:8:13: warning: unused variable 'ii' [-Wunused-variable] BUILDSTDERR: int i,j,k,ii,L,ct_AN,wan,p,l,al,so,spin; BUILDSTDERR: ^~ BUILDSTDERR: In file included from Allocate_Arrays.c:4: BUILDSTDERR: Allocate_Arrays.c: At top level: BUILDSTDERR: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined BUILDSTDERR: inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); BUILDSTDERR: ^~~~~~~~~~~~~~~~ BUILDSTDERR: In file included from Allocate_Arrays.c:4: BUILDSTDERR: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] BUILDSTDERR: static int NBLK=128; BUILDSTDERR: ^~~~ BUILDSTDERR: In file included from Allocate_Arrays.c:4: BUILDSTDERR: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] BUILDSTDERR: static int fundamentalNum[4]={2,3,5,7}; BUILDSTDERR: ^~~~~~~~~~~~~~ BUILDSTDERR: openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] BUILDSTDERR: static int NfundamentalNum=4; BUILDSTDERR: ^~~~~~~~~~~~~~~ BUILDSTDERR: openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] BUILDSTDERR: static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ BUILDSTDERR: ^~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -Dnosse -fopenmp -I./liberi-091216/source -c Free_Arrays.c BUILDSTDERR: Free_Arrays.c: In function 'array0': BUILDSTDERR: Free_Arrays.c:28:20: warning: unused variable 'NUM' [-Wunused-variable] BUILDSTDERR: int Anum,p,vsize,NUM; BUILDSTDERR: ^~~ BUILDSTDERR: Free_Arrays.c:28:14: warning: unused variable 'vsize' [-Wunused-variable] BUILDSTDERR: int Anum,p,vsize,NUM; BUILDSTDERR: ^~~~~ BUILDSTDERR: Free_Arrays.c:28:12: warning: unused variable 'p' [-Wunused-variable] BUILDSTDERR: int Anum,p,vsize,NUM; BUILDSTDERR: ^ BUILDSTDERR: Free_Arrays.c:28:7: warning: unused variable 'Anum' [-Wunused-variable] BUILDSTDERR: int Anum,p,vsize,NUM; BUILDSTDERR: ^~~~ BUILDSTDERR: Free_Arrays.c:27:39: warning: variable 'NO1' set but not used [-Wunused-but-set-variable] BUILDSTDERR: int num,n2,wanA,wanB,Gi,MAnum,Mh_AN,NO1; BUILDSTDERR: ^~~ BUILDSTDERR: Free_Arrays.c:27:33: warning: variable 'Mh_AN' set but not used [-Wunused-but-set-variable] BUILDSTDERR: int num,n2,wanA,wanB,Gi,MAnum,Mh_AN,NO1; BUILDSTDERR: ^~~~~ BUILDSTDERR: Free_Arrays.c:27:27: warning: unused variable 'MAnum' [-Wunused-variable] BUILDSTDERR: int num,n2,wanA,wanB,Gi,MAnum,Mh_AN,NO1; BUILDSTDERR: ^~~~~ BUILDSTDERR: Free_Arrays.c:26:35: warning: unused variable 'nc' [-Wunused-variable] BUILDSTDERR: int q_AN,Gq_AN,Qwan,Lmax,spe,ns,nc,spin,fan; BUILDSTDERR: ^~ BUILDSTDERR: Free_Arrays.c:26:32: warning: unused variable 'ns' [-Wunused-variable] BUILDSTDERR: int q_AN,Gq_AN,Qwan,Lmax,spe,ns,nc,spin,fan; BUILDSTDERR: ^~ BUILDSTDERR: Free_Arrays.c:26:28: warning: unused variable 'spe' [-Wunused-variable] BUILDSTDERR: int q_AN,Gq_AN,Qwan,Lmax,spe,ns,nc,spin,fan; BUILDSTDERR: ^~~ BUILDSTDERR: Free_Arrays.c:26:18: warning: unused variable 'Qwan' [-Wunused-variable] BUILDSTDERR: int q_AN,Gq_AN,Qwan,Lmax,spe,ns,nc,spin,fan; BUILDSTDERR: ^~~~ BUILDSTDERR: Free_Arrays.c:26:12: warning: unused variable 'Gq_AN' [-Wunused-variable] BUILDSTDERR: int q_AN,Gq_AN,Qwan,Lmax,spe,ns,nc,spin,fan; BUILDSTDERR: ^~~~~ BUILDSTDERR: Free_Arrays.c:26:7: warning: unused variable 'q_AN' [-Wunused-variable] BUILDSTDERR: int q_AN,Gq_AN,Qwan,Lmax,spe,ns,nc,spin,fan; BUILDSTDERR: ^~~~ BUILDSTDERR: Free_Arrays.c:24:37: warning: unused variable 'al' [-Wunused-variable] BUILDSTDERR: int i,j,k,ii,l,L,n,ct_AN,h_AN,wan,al,tno,Cwan,Nc; BUILDSTDERR: ^~ BUILDSTDERR: Free_Arrays.c:24:33: warning: variable 'wan' set but not used [-Wunused-but-set-variable] BUILDSTDERR: int i,j,k,ii,l,L,n,ct_AN,h_AN,wan,al,tno,Cwan,Nc; BUILDSTDERR: ^~~ BUILDSTDERR: Free_Arrays.c:24:13: warning: unused variable 'ii' [-Wunused-variable] BUILDSTDERR: int i,j,k,ii,l,L,n,ct_AN,h_AN,wan,al,tno,Cwan,Nc; BUILDSTDERR: ^~ BUILDSTDERR: In file included from Free_Arrays.c:4: BUILDSTDERR: Free_Arrays.c: At top level: BUILDSTDERR: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined BUILDSTDERR: inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); BUILDSTDERR: ^~~~~~~~~~~~~~~~ BUILDSTDERR: In file included from Free_Arrays.c:4: BUILDSTDERR: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] BUILDSTDERR: static int NBLK=128; BUILDSTDERR: ^~~~ BUILDSTDERR: In file included from Free_Arrays.c:4: BUILDSTDERR: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] BUILDSTDERR: static int fundamentalNum[4]={2,3,5,7}; BUILDSTDERR: ^~~~~~~~~~~~~~ BUILDSTDERR: openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] BUILDSTDERR: static int NfundamentalNum=4; BUILDSTDERR: ^~~~~~~~~~~~~~~ BUILDSTDERR: openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] BUILDSTDERR: static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ BUILDSTDERR: ^~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -Dnosse -fopenmp -I./liberi-091216/source -c Init_List_YOUSO.c BUILDSTDERR: In file included from Init_List_YOUSO.c:3: BUILDSTDERR: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined BUILDSTDERR: inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); BUILDSTDERR: ^~~~~~~~~~~~~~~~ BUILDSTDERR: In file included from Init_List_YOUSO.c:3: BUILDSTDERR: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] BUILDSTDERR: static int NBLK=128; BUILDSTDERR: ^~~~ BUILDSTDERR: In file included from Init_List_YOUSO.c:3: BUILDSTDERR: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] BUILDSTDERR: static int fundamentalNum[4]={2,3,5,7}; BUILDSTDERR: ^~~~~~~~~~~~~~ BUILDSTDERR: openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] BUILDSTDERR: static int NfundamentalNum=4; BUILDSTDERR: ^~~~~~~~~~~~~~~ BUILDSTDERR: openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] BUILDSTDERR: static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ BUILDSTDERR: ^~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -Dnosse -fopenmp -I./liberi-091216/source -c outputfile1.c BUILDSTDERR: outputfile1.c: In function 'outputfile1': BUILDSTDERR: outputfile1.c:14:8: warning: unused variable 'buf' [-Wunused-variable] BUILDSTDERR: char buf[fp_bsize]; /* setvbuf */ BUILDSTDERR: ^~~ BUILDSTDERR: In file included from outputfile1.c:5: BUILDSTDERR: outputfile1.c: At top level: BUILDSTDERR: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined BUILDSTDERR: inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); BUILDSTDERR: ^~~~~~~~~~~~~~~~ BUILDSTDERR: In file included from outputfile1.c:5: BUILDSTDERR: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] BUILDSTDERR: static int NBLK=128; BUILDSTDERR: ^~~~ BUILDSTDERR: In file included from outputfile1.c:5: BUILDSTDERR: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] BUILDSTDERR: static int fundamentalNum[4]={2,3,5,7}; BUILDSTDERR: ^~~~~~~~~~~~~~ BUILDSTDERR: openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] BUILDSTDERR: static int NfundamentalNum=4; BUILDSTDERR: ^~~~~~~~~~~~~~~ BUILDSTDERR: openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] BUILDSTDERR: static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ BUILDSTDERR: ^~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -Dnosse -fopenmp -I./liberi-091216/source -c malloc_multidimarray.c BUILDSTDERR: In file included from malloc_multidimarray.c:5: BUILDSTDERR: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined BUILDSTDERR: inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); BUILDSTDERR: ^~~~~~~~~~~~~~~~ BUILDSTDERR: In file included from malloc_multidimarray.c:5: BUILDSTDERR: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] BUILDSTDERR: static int NBLK=128; BUILDSTDERR: ^~~~ BUILDSTDERR: In file included from malloc_multidimarray.c:5: BUILDSTDERR: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] BUILDSTDERR: static int fundamentalNum[4]={2,3,5,7}; BUILDSTDERR: ^~~~~~~~~~~~~~ BUILDSTDERR: openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] BUILDSTDERR: static int NfundamentalNum=4; BUILDSTDERR: ^~~~~~~~~~~~~~~ BUILDSTDERR: openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] BUILDSTDERR: static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ BUILDSTDERR: ^~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -Dnosse -fopenmp -I./liberi-091216/source -c PrintMemory.c BUILDSTDERR: In file included from PrintMemory.c:16: BUILDSTDERR: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined BUILDSTDERR: inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); BUILDSTDERR: ^~~~~~~~~~~~~~~~ BUILDSTDERR: In file included from PrintMemory.c:16: BUILDSTDERR: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] BUILDSTDERR: static int NBLK=128; BUILDSTDERR: ^~~~ BUILDSTDERR: In file included from PrintMemory.c:16: BUILDSTDERR: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] BUILDSTDERR: static int fundamentalNum[4]={2,3,5,7}; BUILDSTDERR: ^~~~~~~~~~~~~~ BUILDSTDERR: openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] BUILDSTDERR: static int NfundamentalNum=4; BUILDSTDERR: ^~~~~~~~~~~~~~~ BUILDSTDERR: openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] BUILDSTDERR: static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ BUILDSTDERR: ^~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -Dnosse -fopenmp -I./liberi-091216/source -c PrintMemory_Fix.c BUILDSTDERR: In file included from PrintMemory_Fix.c:16: BUILDSTDERR: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined BUILDSTDERR: inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); BUILDSTDERR: ^~~~~~~~~~~~~~~~ BUILDSTDERR: In file included from PrintMemory_Fix.c:16: BUILDSTDERR: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] BUILDSTDERR: static int NBLK=128; BUILDSTDERR: ^~~~ BUILDSTDERR: In file included from PrintMemory_Fix.c:16: BUILDSTDERR: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] BUILDSTDERR: static int fundamentalNum[4]={2,3,5,7}; BUILDSTDERR: ^~~~~~~~~~~~~~ BUILDSTDERR: openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] BUILDSTDERR: static int NfundamentalNum=4; BUILDSTDERR: ^~~~~~~~~~~~~~~ BUILDSTDERR: openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] BUILDSTDERR: static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ BUILDSTDERR: ^~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -Dnosse -fopenmp -I./liberi-091216/source -c dtime.c mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -Dnosse -fopenmp -I./liberi-091216/source -c OutData.c BUILDSTDERR: OutData.c: In function 'OutData': BUILDSTDERR: OutData.c:66:8: warning: unused variable 'buf2' [-Wunused-variable] BUILDSTDERR: char buf2[fp_bsize]; /* setvbuf */ BUILDSTDERR: ^~~~ BUILDSTDERR: OutData.c:65:8: warning: unused variable 'buf1' [-Wunused-variable] BUILDSTDERR: char buf1[fp_bsize]; /* setvbuf */ BUILDSTDERR: ^~~~ BUILDSTDERR: OutData.c:64:8: warning: unused variable 'buf' [-Wunused-variable] BUILDSTDERR: char buf[fp_bsize]; /* setvbuf */ BUILDSTDERR: ^~~ BUILDSTDERR: OutData.c:63:14: warning: unused variable 'fp2' [-Wunused-variable] BUILDSTDERR: FILE *fp1,*fp2; BUILDSTDERR: ^~~ BUILDSTDERR: OutData.c:63:9: warning: unused variable 'fp1' [-Wunused-variable] BUILDSTDERR: FILE *fp1,*fp2; BUILDSTDERR: ^~~ BUILDSTDERR: OutData.c:62:8: warning: unused variable 'fname2' [-Wunused-variable] BUILDSTDERR: char fname2[300]; BUILDSTDERR: ^~~~~~ BUILDSTDERR: OutData.c:61:8: warning: unused variable 'fname1' [-Wunused-variable] BUILDSTDERR: char fname1[300]; BUILDSTDERR: ^~~~~~ BUILDSTDERR: OutData.c:59:11: warning: unused variable 'fd' [-Wunused-variable] BUILDSTDERR: int i,c,fd; BUILDSTDERR: ^~ BUILDSTDERR: OutData.c:59:9: warning: unused variable 'c' [-Wunused-variable] BUILDSTDERR: int i,c,fd; BUILDSTDERR: ^ BUILDSTDERR: OutData.c: In function 'out_density': BUILDSTDERR: OutData.c:216:21: warning: unused variable 'ID' [-Wunused-variable] BUILDSTDERR: int numprocs,myid,ID; BUILDSTDERR: ^~ BUILDSTDERR: OutData.c:204:35: warning: unused variable 'zmax' [-Wunused-variable] BUILDSTDERR: double xmin,ymin,zmin,xmax,ymax,zmax; BUILDSTDERR: ^~~~ BUILDSTDERR: OutData.c:204:30: warning: unused variable 'ymax' [-Wunused-variable] BUILDSTDERR: double xmin,ymin,zmin,xmax,ymax,zmax; BUILDSTDERR: ^~~~ BUILDSTDERR: OutData.c:204:25: warning: unused variable 'xmax' [-Wunused-variable] BUILDSTDERR: double xmin,ymin,zmin,xmax,ymax,zmax; BUILDSTDERR: ^~~~ BUILDSTDERR: OutData.c:204:20: warning: unused variable 'zmin' [-Wunused-variable] BUILDSTDERR: double xmin,ymin,zmin,xmax,ymax,zmax; BUILDSTDERR: ^~~~ BUILDSTDERR: OutData.c:204:15: warning: unused variable 'ymin' [-Wunused-variable] BUILDSTDERR: double xmin,ymin,zmin,xmax,ymax,zmax; BUILDSTDERR: ^~~~ BUILDSTDERR: OutData.c:204:10: warning: unused variable 'xmin' [-Wunused-variable] BUILDSTDERR: double xmin,ymin,zmin,xmax,ymax,zmax; BUILDSTDERR: ^~~~ BUILDSTDERR: OutData.c:202:14: warning: unused variable 'z' [-Wunused-variable] BUILDSTDERR: double x,y,z,vx,vy,vz; BUILDSTDERR: ^ BUILDSTDERR: OutData.c:202:12: warning: unused variable 'y' [-Wunused-variable] BUILDSTDERR: double x,y,z,vx,vy,vz; BUILDSTDERR: ^ BUILDSTDERR: OutData.c:202:10: warning: unused variable 'x' [-Wunused-variable] BUILDSTDERR: double x,y,z,vx,vy,vz; BUILDSTDERR: ^ BUILDSTDERR: OutData.c:200:33: warning: unused variable 'k' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k; BUILDSTDERR: ^ BUILDSTDERR: OutData.c:200:26: warning: unused variable 'GN' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k; BUILDSTDERR: ^~ BUILDSTDERR: OutData.c:200:23: warning: unused variable 'i3' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k; BUILDSTDERR: ^~ BUILDSTDERR: OutData.c:200:20: warning: unused variable 'i2' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k; BUILDSTDERR: ^~ BUILDSTDERR: OutData.c:200:17: warning: unused variable 'i1' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k; BUILDSTDERR: ^~ BUILDSTDERR: OutData.c:200:13: warning: unused variable 'spe' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k; BUILDSTDERR: ^~~ BUILDSTDERR: OutData.c: In function 'out_Vhart': BUILDSTDERR: OutData.c:449:21: warning: unused variable 'ID' [-Wunused-variable] BUILDSTDERR: int numprocs,myid,ID; BUILDSTDERR: ^~ BUILDSTDERR: OutData.c:445:33: warning: unused variable 'k' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k; BUILDSTDERR: ^ BUILDSTDERR: OutData.c:445:31: warning: unused variable 'j' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k; BUILDSTDERR: ^ BUILDSTDERR: OutData.c:445:29: warning: unused variable 'i' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k; BUILDSTDERR: ^ BUILDSTDERR: OutData.c:445:26: warning: unused variable 'GN' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k; BUILDSTDERR: ^~ BUILDSTDERR: OutData.c:445:23: warning: unused variable 'i3' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k; BUILDSTDERR: ^~ BUILDSTDERR: OutData.c:445:20: warning: unused variable 'i2' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k; BUILDSTDERR: ^~ BUILDSTDERR: OutData.c:445:17: warning: unused variable 'i1' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k; BUILDSTDERR: ^~ BUILDSTDERR: OutData.c:445:13: warning: unused variable 'spe' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k; BUILDSTDERR: ^~~ BUILDSTDERR: OutData.c:445:7: warning: unused variable 'ct_AN' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k; BUILDSTDERR: ^~~~~ BUILDSTDERR: OutData.c: In function 'out_Vna': BUILDSTDERR: OutData.c:482:21: warning: unused variable 'ID' [-Wunused-variable] BUILDSTDERR: int numprocs,myid,ID; BUILDSTDERR: ^~ BUILDSTDERR: OutData.c:478:33: warning: unused variable 'k' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k; BUILDSTDERR: ^ BUILDSTDERR: OutData.c:478:31: warning: unused variable 'j' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k; BUILDSTDERR: ^ BUILDSTDERR: OutData.c:478:29: warning: unused variable 'i' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k; BUILDSTDERR: ^ BUILDSTDERR: OutData.c:478:26: warning: unused variable 'GN' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k; BUILDSTDERR: ^~ BUILDSTDERR: OutData.c:478:23: warning: unused variable 'i3' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k; BUILDSTDERR: ^~ BUILDSTDERR: OutData.c:478:20: warning: unused variable 'i2' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k; BUILDSTDERR: ^~ BUILDSTDERR: OutData.c:478:17: warning: unused variable 'i1' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k; BUILDSTDERR: ^~ BUILDSTDERR: OutData.c:478:13: warning: unused variable 'spe' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k; BUILDSTDERR: ^~~ BUILDSTDERR: OutData.c:478:7: warning: unused variable 'ct_AN' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k; BUILDSTDERR: ^~~~~ BUILDSTDERR: OutData.c: In function 'out_Vxc': BUILDSTDERR: OutData.c:512:26: warning: unused variable 'GN' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k; BUILDSTDERR: ^~ BUILDSTDERR: OutData.c:512:23: warning: unused variable 'i3' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k; BUILDSTDERR: ^~ BUILDSTDERR: OutData.c:512:20: warning: unused variable 'i2' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k; BUILDSTDERR: ^~ BUILDSTDERR: OutData.c:512:17: warning: unused variable 'i1' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k; BUILDSTDERR: ^~ BUILDSTDERR: OutData.c:512:13: warning: unused variable 'spe' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k; BUILDSTDERR: ^~~ BUILDSTDERR: OutData.c:512:7: warning: unused variable 'ct_AN' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k; BUILDSTDERR: ^~~~~ BUILDSTDERR: OutData.c: In function 'out_Veff': BUILDSTDERR: OutData.c:679:26: warning: unused variable 'GN' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k; BUILDSTDERR: ^~ BUILDSTDERR: OutData.c:679:23: warning: unused variable 'i3' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k; BUILDSTDERR: ^~ BUILDSTDERR: OutData.c:679:20: warning: unused variable 'i2' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k; BUILDSTDERR: ^~ BUILDSTDERR: OutData.c:679:17: warning: unused variable 'i1' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k; BUILDSTDERR: ^~ BUILDSTDERR: OutData.c:679:13: warning: unused variable 'spe' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k; BUILDSTDERR: ^~~ BUILDSTDERR: OutData.c:679:7: warning: unused variable 'ct_AN' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k; BUILDSTDERR: ^~~~~ BUILDSTDERR: OutData.c: In function 'out_grid': BUILDSTDERR: OutData.c:846:21: warning: unused variable 'ID' [-Wunused-variable] BUILDSTDERR: int numprocs,myid,ID; BUILDSTDERR: ^~ BUILDSTDERR: OutData.c: In function 'out_atomxyz': BUILDSTDERR: OutData.c:898:21: warning: unused variable 'ID' [-Wunused-variable] BUILDSTDERR: int numprocs,myid,ID; BUILDSTDERR: ^~ BUILDSTDERR: OutData.c:894:26: warning: unused variable 'GN' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k,fd; BUILDSTDERR: ^~ BUILDSTDERR: OutData.c:894:23: warning: unused variable 'i3' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k,fd; BUILDSTDERR: ^~ BUILDSTDERR: OutData.c:894:20: warning: unused variable 'i2' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k,fd; BUILDSTDERR: ^~ BUILDSTDERR: OutData.c:894:17: warning: unused variable 'i1' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k,fd; BUILDSTDERR: ^~ BUILDSTDERR: OutData.c:894:13: warning: unused variable 'spe' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k,fd; BUILDSTDERR: ^~~ BUILDSTDERR: OutData.c:894:7: warning: unused variable 'ct_AN' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k,fd; BUILDSTDERR: ^~~~~ BUILDSTDERR: OutData.c: In function 'out_atomxsf': BUILDSTDERR: OutData.c:943:21: warning: unused variable 'ID' [-Wunused-variable] BUILDSTDERR: int numprocs,myid,ID; BUILDSTDERR: ^~ BUILDSTDERR: OutData.c:939:31: warning: unused variable 'j' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k,fd; BUILDSTDERR: ^ BUILDSTDERR: OutData.c:939:26: warning: unused variable 'GN' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k,fd; BUILDSTDERR: ^~ BUILDSTDERR: OutData.c:939:23: warning: unused variable 'i3' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k,fd; BUILDSTDERR: ^~ BUILDSTDERR: OutData.c:939:20: warning: unused variable 'i2' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k,fd; BUILDSTDERR: ^~ BUILDSTDERR: OutData.c:939:17: warning: unused variable 'i1' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k,fd; BUILDSTDERR: ^~ BUILDSTDERR: OutData.c:939:13: warning: unused variable 'spe' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k,fd; BUILDSTDERR: ^~~ BUILDSTDERR: OutData.c:939:7: warning: unused variable 'ct_AN' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k,fd; BUILDSTDERR: ^~~~~ BUILDSTDERR: OutData.c: In function 'out_coordinates_bulk': BUILDSTDERR: OutData.c:996:21: warning: unused variable 'ID' [-Wunused-variable] BUILDSTDERR: int numprocs,myid,ID; BUILDSTDERR: ^~ BUILDSTDERR: OutData.c: In function 'out_Cluster_MO': BUILDSTDERR: OutData.c:1061:21: warning: unused variable 'ID' [-Wunused-variable] BUILDSTDERR: int numprocs,myid,ID; BUILDSTDERR: ^~ BUILDSTDERR: OutData.c:1055:28: warning: unused variable 'i3' [-Wunused-variable] BUILDSTDERR: int orbit,GN,spe,i,i1,i2,i3,so,fd; BUILDSTDERR: ^~ BUILDSTDERR: OutData.c:1055:25: warning: unused variable 'i2' [-Wunused-variable] BUILDSTDERR: int orbit,GN,spe,i,i1,i2,i3,so,fd; BUILDSTDERR: ^~ BUILDSTDERR: OutData.c:1055:22: warning: unused variable 'i1' [-Wunused-variable] BUILDSTDERR: int orbit,GN,spe,i,i1,i2,i3,so,fd; BUILDSTDERR: ^~ BUILDSTDERR: OutData.c:1055:16: warning: unused variable 'spe' [-Wunused-variable] BUILDSTDERR: int orbit,GN,spe,i,i1,i2,i3,so,fd; BUILDSTDERR: ^~~ BUILDSTDERR: OutData.c: In function 'out_Cluster_NBO': BUILDSTDERR: OutData.c:1248:21: warning: unused variable 'ID' [-Wunused-variable] BUILDSTDERR: int numprocs,myid,ID; BUILDSTDERR: ^~ BUILDSTDERR: OutData.c:1246:8: warning: unused variable 'buf' [-Wunused-variable] BUILDSTDERR: char buf[fp_bsize]; /* setvbuf */ BUILDSTDERR: ^~~ BUILDSTDERR: OutData.c:1234:35: warning: unused variable 'so' [-Wunused-variable] BUILDSTDERR: int orbit,GN,GNs,spe,i,i1,i2,i3,so,j,k; BUILDSTDERR: ^~ BUILDSTDERR: OutData.c:1234:32: warning: unused variable 'i3' [-Wunused-variable] BUILDSTDERR: int orbit,GN,GNs,spe,i,i1,i2,i3,so,j,k; BUILDSTDERR: ^~ BUILDSTDERR: OutData.c:1234:29: warning: unused variable 'i2' [-Wunused-variable] BUILDSTDERR: int orbit,GN,GNs,spe,i,i1,i2,i3,so,j,k; BUILDSTDERR: ^~ BUILDSTDERR: OutData.c:1234:26: warning: unused variable 'i1' [-Wunused-variable] BUILDSTDERR: int orbit,GN,GNs,spe,i,i1,i2,i3,so,j,k; BUILDSTDERR: ^~ BUILDSTDERR: OutData.c:1234:20: warning: unused variable 'spe' [-Wunused-variable] BUILDSTDERR: int orbit,GN,GNs,spe,i,i1,i2,i3,so,j,k; BUILDSTDERR: ^~~ BUILDSTDERR: OutData.c:1233:36: warning: unused variable 'num' [-Wunused-variable] BUILDSTDERR: int Mc_AN,Gc_AN,Cwan,NO0,spin,Nc,num,tnum; BUILDSTDERR: ^~~ BUILDSTDERR: OutData.c: In function 'out_Cluster_NC_MO': BUILDSTDERR: OutData.c:1656:21: warning: unused variable 'ID' [-Wunused-variable] BUILDSTDERR: int numprocs,myid,ID; BUILDSTDERR: ^~ BUILDSTDERR: OutData.c:1654:8: warning: unused variable 'buf' [-Wunused-variable] BUILDSTDERR: char buf[fp_bsize]; /* setvbuf */ BUILDSTDERR: ^~~ BUILDSTDERR: OutData.c:1649:28: warning: unused variable 'i3' [-Wunused-variable] BUILDSTDERR: int orbit,GN,spe,i,i1,i2,i3,fd; BUILDSTDERR: ^~ BUILDSTDERR: OutData.c:1649:25: warning: unused variable 'i2' [-Wunused-variable] BUILDSTDERR: int orbit,GN,spe,i,i1,i2,i3,fd; BUILDSTDERR: ^~ BUILDSTDERR: OutData.c:1649:22: warning: unused variable 'i1' [-Wunused-variable] BUILDSTDERR: int orbit,GN,spe,i,i1,i2,i3,fd; BUILDSTDERR: ^~ BUILDSTDERR: OutData.c:1649:16: warning: unused variable 'spe' [-Wunused-variable] BUILDSTDERR: int orbit,GN,spe,i,i1,i2,i3,fd; BUILDSTDERR: ^~~ BUILDSTDERR: OutData.c: In function 'out_Bulk_MO': BUILDSTDERR: OutData.c:1876:21: warning: unused variable 'ID' [-Wunused-variable] BUILDSTDERR: int numprocs,myid,ID; BUILDSTDERR: ^~ BUILDSTDERR: OutData.c:1867:30: warning: unused variable 'i3' [-Wunused-variable] BUILDSTDERR: int orbit,GN,spe,i,j,i1,i2,i3,spinmax; BUILDSTDERR: ^~ BUILDSTDERR: OutData.c:1867:27: warning: unused variable 'i2' [-Wunused-variable] BUILDSTDERR: int orbit,GN,spe,i,j,i1,i2,i3,spinmax; BUILDSTDERR: ^~ BUILDSTDERR: OutData.c:1867:24: warning: unused variable 'i1' [-Wunused-variable] BUILDSTDERR: int orbit,GN,spe,i,j,i1,i2,i3,spinmax; BUILDSTDERR: ^~ BUILDSTDERR: OutData.c:1867:22: warning: unused variable 'j' [-Wunused-variable] BUILDSTDERR: int orbit,GN,spe,i,j,i1,i2,i3,spinmax; BUILDSTDERR: ^ BUILDSTDERR: OutData.c:1867:16: warning: unused variable 'spe' [-Wunused-variable] BUILDSTDERR: int orbit,GN,spe,i,j,i1,i2,i3,spinmax; BUILDSTDERR: ^~~ BUILDSTDERR: OutData.c:1866:28: warning: unused variable 'Nh' [-Wunused-variable] BUILDSTDERR: int NO1,l1,l2,l3,Nog,RnG,Nh,Rn; BUILDSTDERR: ^~ BUILDSTDERR: OutData.c:1866:24: warning: unused variable 'RnG' [-Wunused-variable] BUILDSTDERR: int NO1,l1,l2,l3,Nog,RnG,Nh,Rn; BUILDSTDERR: ^~~ BUILDSTDERR: OutData.c:1866:20: warning: unused variable 'Nog' [-Wunused-variable] BUILDSTDERR: int NO1,l1,l2,l3,Nog,RnG,Nh,Rn; BUILDSTDERR: ^~~ BUILDSTDERR: OutData.c:1866:7: warning: unused variable 'NO1' [-Wunused-variable] BUILDSTDERR: int NO1,l1,l2,l3,Nog,RnG,Nh,Rn; BUILDSTDERR: ^~~ BUILDSTDERR: OutData.c:1865:34: warning: unused variable 'Hwan' [-Wunused-variable] BUILDSTDERR: int kloop,Mh_AN,h_AN,Gh_AN,Rnh,Hwan; BUILDSTDERR: ^~~~ BUILDSTDERR: OutData.c:1865:30: warning: unused variable 'Rnh' [-Wunused-variable] BUILDSTDERR: int kloop,Mh_AN,h_AN,Gh_AN,Rnh,Hwan; BUILDSTDERR: ^~~ BUILDSTDERR: OutData.c:1865:24: warning: unused variable 'Gh_AN' [-Wunused-variable] BUILDSTDERR: int kloop,Mh_AN,h_AN,Gh_AN,Rnh,Hwan; BUILDSTDERR: ^~~~~ BUILDSTDERR: OutData.c:1865:19: warning: unused variable 'h_AN' [-Wunused-variable] BUILDSTDERR: int kloop,Mh_AN,h_AN,Gh_AN,Rnh,Hwan; BUILDSTDERR: ^~~~ BUILDSTDERR: OutData.c:1865:13: warning: unused variable 'Mh_AN' [-Wunused-variable] BUILDSTDERR: int kloop,Mh_AN,h_AN,Gh_AN,Rnh,Hwan; BUILDSTDERR: ^~~~~ BUILDSTDERR: OutData.c: In function 'Print_CubeData': BUILDSTDERR: OutData.c:2203:14: warning: unused variable 'fp2' [-Wunused-variable] BUILDSTDERR: FILE *fp1,*fp2; BUILDSTDERR: ^~~ BUILDSTDERR: OutData.c:2203:9: warning: unused variable 'fp1' [-Wunused-variable] BUILDSTDERR: FILE *fp1,*fp2; BUILDSTDERR: ^~~ BUILDSTDERR: OutData.c:2202:35: warning: unused variable 'operate2' [-Wunused-variable] BUILDSTDERR: char operate[300],operate1[300],operate2[300]; BUILDSTDERR: ^~~~~~~~ BUILDSTDERR: OutData.c:2202:21: warning: unused variable 'operate1' [-Wunused-variable] BUILDSTDERR: char operate[300],operate1[300],operate2[300]; BUILDSTDERR: ^~~~~~~~ BUILDSTDERR: OutData.c:2201:40: warning: unused variable 'c' [-Wunused-variable] BUILDSTDERR: int fd,myid,numprocs,ID,BN_AB,n3,cmd,c; BUILDSTDERR: ^ BUILDSTDERR: OutData.c: In function 'Print_VectorData': BUILDSTDERR: OutData.c:2331:15: warning: unused variable 'request' [-Wunused-variable] BUILDSTDERR: MPI_Request request; BUILDSTDERR: ^~~~~~~ BUILDSTDERR: OutData.c:2330:14: warning: unused variable 'stat' [-Wunused-variable] BUILDSTDERR: MPI_Status stat; BUILDSTDERR: ^~~~ BUILDSTDERR: OutData.c:2322:22: warning: unused variable 'c' [-Wunused-variable] BUILDSTDERR: int i,j,k,i1,i2,i3,c,GridNum,fd; BUILDSTDERR: ^ BUILDSTDERR: OutData.c:2322:19: warning: unused variable 'i3' [-Wunused-variable] BUILDSTDERR: int i,j,k,i1,i2,i3,c,GridNum,fd; BUILDSTDERR: ^~ BUILDSTDERR: OutData.c:2322:16: warning: unused variable 'i2' [-Wunused-variable] BUILDSTDERR: int i,j,k,i1,i2,i3,c,GridNum,fd; BUILDSTDERR: ^~ BUILDSTDERR: OutData.c:2322:13: warning: unused variable 'i1' [-Wunused-variable] BUILDSTDERR: int i,j,k,i1,i2,i3,c,GridNum,fd; BUILDSTDERR: ^~ BUILDSTDERR: OutData.c: In function 'out_Partial_Charge_Density': BUILDSTDERR: OutData.c:3128:21: warning: unused variable 'ID' [-Wunused-variable] BUILDSTDERR: int numprocs,myid,ID; BUILDSTDERR: ^~ BUILDSTDERR: OutData.c:3122:35: warning: unused variable 'zmax' [-Wunused-variable] BUILDSTDERR: double xmin,ymin,zmin,xmax,ymax,zmax; BUILDSTDERR: ^~~~ BUILDSTDERR: OutData.c:3122:30: warning: unused variable 'ymax' [-Wunused-variable] BUILDSTDERR: double xmin,ymin,zmin,xmax,ymax,zmax; BUILDSTDERR: ^~~~ BUILDSTDERR: OutData.c:3122:25: warning: unused variable 'xmax' [-Wunused-variable] BUILDSTDERR: double xmin,ymin,zmin,xmax,ymax,zmax; BUILDSTDERR: ^~~~ BUILDSTDERR: OutData.c:3122:20: warning: unused variable 'zmin' [-Wunused-variable] BUILDSTDERR: double xmin,ymin,zmin,xmax,ymax,zmax; BUILDSTDERR: ^~~~ BUILDSTDERR: OutData.c:3122:15: warning: unused variable 'ymin' [-Wunused-variable] BUILDSTDERR: double xmin,ymin,zmin,xmax,ymax,zmax; BUILDSTDERR: ^~~~ BUILDSTDERR: OutData.c:3122:10: warning: unused variable 'xmin' [-Wunused-variable] BUILDSTDERR: double xmin,ymin,zmin,xmax,ymax,zmax; BUILDSTDERR: ^~~~ BUILDSTDERR: OutData.c:3121:25: warning: unused variable 'oden' [-Wunused-variable] BUILDSTDERR: double phi,theta,sden,oden; BUILDSTDERR: ^~~~ BUILDSTDERR: OutData.c:3121:20: warning: unused variable 'sden' [-Wunused-variable] BUILDSTDERR: double phi,theta,sden,oden; BUILDSTDERR: ^~~~ BUILDSTDERR: OutData.c:3121:14: warning: unused variable 'theta' [-Wunused-variable] BUILDSTDERR: double phi,theta,sden,oden; BUILDSTDERR: ^~~~~ BUILDSTDERR: OutData.c:3121:10: warning: unused variable 'phi' [-Wunused-variable] BUILDSTDERR: double phi,theta,sden,oden; BUILDSTDERR: ^~~ BUILDSTDERR: OutData.c:3120:22: warning: unused variable 'vz' [-Wunused-variable] BUILDSTDERR: double x,y,z,vx,vy,vz; BUILDSTDERR: ^~ BUILDSTDERR: OutData.c:3120:19: warning: unused variable 'vy' [-Wunused-variable] BUILDSTDERR: double x,y,z,vx,vy,vz; BUILDSTDERR: ^~ BUILDSTDERR: OutData.c:3120:16: warning: unused variable 'vx' [-Wunused-variable] BUILDSTDERR: double x,y,z,vx,vy,vz; BUILDSTDERR: ^~ BUILDSTDERR: OutData.c:3120:14: warning: unused variable 'z' [-Wunused-variable] BUILDSTDERR: double x,y,z,vx,vy,vz; BUILDSTDERR: ^ BUILDSTDERR: OutData.c:3120:12: warning: unused variable 'y' [-Wunused-variable] BUILDSTDERR: double x,y,z,vx,vy,vz; BUILDSTDERR: ^ BUILDSTDERR: OutData.c:3120:10: warning: unused variable 'x' [-Wunused-variable] BUILDSTDERR: double x,y,z,vx,vy,vz; BUILDSTDERR: ^ BUILDSTDERR: OutData.c:3118:33: warning: unused variable 'k' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k; BUILDSTDERR: ^ BUILDSTDERR: OutData.c:3118:31: warning: unused variable 'j' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k; BUILDSTDERR: ^ BUILDSTDERR: OutData.c:3118:29: warning: unused variable 'i' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k; BUILDSTDERR: ^ BUILDSTDERR: OutData.c:3118:26: warning: unused variable 'GN' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k; BUILDSTDERR: ^~ BUILDSTDERR: OutData.c:3118:23: warning: unused variable 'i3' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k; BUILDSTDERR: ^~ BUILDSTDERR: OutData.c:3118:20: warning: unused variable 'i2' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k; BUILDSTDERR: ^~ BUILDSTDERR: OutData.c:3118:17: warning: unused variable 'i1' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k; BUILDSTDERR: ^~ BUILDSTDERR: OutData.c:3118:13: warning: unused variable 'spe' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k; BUILDSTDERR: ^~~ BUILDSTDERR: OutData.c:3118:7: warning: unused variable 'ct_AN' [-Wunused-variable] BUILDSTDERR: int ct_AN,spe,i1,i2,i3,GN,i,j,k; BUILDSTDERR: ^~~~~ BUILDSTDERR: OutData.c: In function 'Set_Partial_Density_Grid': BUILDSTDERR: OutData.c:3246:20: warning: variable 'Nprocs' set but not used [-Wunused-but-set-variable] BUILDSTDERR: int OMPID,Nthrds,Nprocs; BUILDSTDERR: ^~~~~~ BUILDSTDERR: OutData.c:3230:17: warning: unused variable 'TEtime' [-Wunused-variable] BUILDSTDERR: double TStime,TEtime; BUILDSTDERR: ^~~~~~ BUILDSTDERR: OutData.c:3230:10: warning: unused variable 'TStime' [-Wunused-variable] BUILDSTDERR: double TStime,TEtime; BUILDSTDERR: ^~~~~~ BUILDSTDERR: OutData.c:3229:16: warning: unused variable 'Cxyz' [-Wunused-variable] BUILDSTDERR: double x,y,z,Cxyz[4]; BUILDSTDERR: ^~~~ BUILDSTDERR: OutData.c:3229:14: warning: unused variable 'z' [-Wunused-variable] BUILDSTDERR: double x,y,z,Cxyz[4]; BUILDSTDERR: ^ BUILDSTDERR: OutData.c:3229:12: warning: unused variable 'y' [-Wunused-variable] BUILDSTDERR: double x,y,z,Cxyz[4]; BUILDSTDERR: ^ BUILDSTDERR: OutData.c:3229:10: warning: unused variable 'x' [-Wunused-variable] BUILDSTDERR: double x,y,z,Cxyz[4]; BUILDSTDERR: ^ BUILDSTDERR: OutData.c:3228:34: warning: unused variable 'theta' [-Wunused-variable] BUILDSTDERR: double Re11,Re22,Re12,Im12,phi,theta; BUILDSTDERR: ^~~~~ BUILDSTDERR: OutData.c:3228:30: warning: unused variable 'phi' [-Wunused-variable] BUILDSTDERR: double Re11,Re22,Re12,Im12,phi,theta; BUILDSTDERR: ^~~ BUILDSTDERR: OutData.c:3228:25: warning: unused variable 'Im12' [-Wunused-variable] BUILDSTDERR: double Re11,Re22,Re12,Im12,phi,theta; BUILDSTDERR: ^~~~ BUILDSTDERR: OutData.c:3228:20: warning: unused variable 'Re12' [-Wunused-variable] BUILDSTDERR: double Re11,Re22,Re12,Im12,phi,theta; BUILDSTDERR: ^~~~ BUILDSTDERR: OutData.c:3228:15: warning: unused variable 'Re22' [-Wunused-variable] BUILDSTDERR: double Re11,Re22,Re12,Im12,phi,theta; BUILDSTDERR: ^~~~ BUILDSTDERR: OutData.c:3228:10: warning: unused variable 'Re11' [-Wunused-variable] BUILDSTDERR: double Re11,Re22,Re12,Im12,phi,theta; BUILDSTDERR: ^~~~ BUILDSTDERR: OutData.c:3227:31: warning: unused variable 'cot' [-Wunused-variable] BUILDSTDERR: double d1,d2,d3,cop,sip,sit,cot; BUILDSTDERR: ^~~ BUILDSTDERR: OutData.c:3227:27: warning: unused variable 'sit' [-Wunused-variable] BUILDSTDERR: double d1,d2,d3,cop,sip,sit,cot; BUILDSTDERR: ^~~ BUILDSTDERR: OutData.c:3227:23: warning: unused variable 'sip' [-Wunused-variable] BUILDSTDERR: double d1,d2,d3,cop,sip,sit,cot; BUILDSTDERR: ^~~ BUILDSTDERR: OutData.c:3227:19: warning: unused variable 'cop' [-Wunused-variable] BUILDSTDERR: double d1,d2,d3,cop,sip,sit,cot; BUILDSTDERR: ^~~ BUILDSTDERR: OutData.c:3227:16: warning: unused variable 'd3' [-Wunused-variable] BUILDSTDERR: double d1,d2,d3,cop,sip,sit,cot; BUILDSTDERR: ^~ BUILDSTDERR: OutData.c:3227:13: warning: unused variable 'd2' [-Wunused-variable] BUILDSTDERR: double d1,d2,d3,cop,sip,sit,cot; BUILDSTDERR: ^~ BUILDSTDERR: OutData.c:3227:10: warning: unused variable 'd1' [-Wunused-variable] BUILDSTDERR: double d1,d2,d3,cop,sip,sit,cot; BUILDSTDERR: ^~ BUILDSTDERR: OutData.c:3223:32: warning: unused variable 'tot_den' [-Wunused-variable] BUILDSTDERR: double tmp0,tmp1,sk1,sk2,sk3,tot_den,sum; BUILDSTDERR: ^~~~~~~ BUILDSTDERR: OutData.c:3223:28: warning: unused variable 'sk3' [-Wunused-variable] BUILDSTDERR: double tmp0,tmp1,sk1,sk2,sk3,tot_den,sum; BUILDSTDERR: ^~~ BUILDSTDERR: OutData.c:3223:24: warning: unused variable 'sk2' [-Wunused-variable] BUILDSTDERR: double tmp0,tmp1,sk1,sk2,sk3,tot_den,sum; BUILDSTDERR: ^~~ BUILDSTDERR: OutData.c:3223:20: warning: unused variable 'sk1' [-Wunused-variable] BUILDSTDERR: double tmp0,tmp1,sk1,sk2,sk3,tot_den,sum; BUILDSTDERR: ^~~ BUILDSTDERR: OutData.c:3223:15: warning: unused variable 'tmp1' [-Wunused-variable] BUILDSTDERR: double tmp0,tmp1,sk1,sk2,sk3,tot_den,sum; BUILDSTDERR: ^~~~ BUILDSTDERR: OutData.c:3222:26: warning: unused variable 'GNc' [-Wunused-variable] BUILDSTDERR: unsigned long long int GNc,GN; BUILDSTDERR: ^~~ BUILDSTDERR: OutData.c:3219:18: warning: variable 'Rnh' set but not used [-Wunused-but-set-variable] BUILDSTDERR: int h_AN,Gh_AN,Rnh,spin,Nc,GRc,Nh,Nog; BUILDSTDERR: ^~~ BUILDSTDERR: OutData.c:3218:10: warning: unused variable 'time0' [-Wunused-variable] BUILDSTDERR: double time0; BUILDSTDERR: ^~~~~ BUILDSTDERR: OutData.c:3217:23: warning: unused variable 'top_num' [-Wunused-variable] BUILDSTDERR: int Max_Size,My_Max,top_num; BUILDSTDERR: ^~~~~~~ BUILDSTDERR: OutData.c:3217:16: warning: unused variable 'My_Max' [-Wunused-variable] BUILDSTDERR: int Max_Size,My_Max,top_num; BUILDSTDERR: ^~~~~~ BUILDSTDERR: OutData.c:3217:7: warning: unused variable 'Max_Size' [-Wunused-variable] BUILDSTDERR: int Max_Size,My_Max,top_num; BUILDSTDERR: ^~~~~~~~ BUILDSTDERR: OutData.c:3216:36: warning: unused variable 'n' [-Wunused-variable] BUILDSTDERR: int Cwan,NO0,NO1,Rn,N,Hwan,i,j,k,n; BUILDSTDERR: ^ BUILDSTDERR: OutData.c:3216:34: warning: unused variable 'k' [-Wunused-variable] BUILDSTDERR: int Cwan,NO0,NO1,Rn,N,Hwan,i,j,k,n; BUILDSTDERR: ^ BUILDSTDERR: OutData.c:3216:23: warning: unused variable 'N' [-Wunused-variable] BUILDSTDERR: int Cwan,NO0,NO1,Rn,N,Hwan,i,j,k,n; BUILDSTDERR: ^ BUILDSTDERR: OutData.c:3216:20: warning: unused variable 'Rn' [-Wunused-variable] BUILDSTDERR: int Cwan,NO0,NO1,Rn,N,Hwan,i,j,k,n; BUILDSTDERR: ^~ BUILDSTDERR: OutData.c:3215:22: warning: unused variable 'k3' [-Wunused-variable] BUILDSTDERR: int n1,n2,n3,k1,k2,k3,N3[4]; BUILDSTDERR: ^~ BUILDSTDERR: OutData.c:3215:19: warning: unused variable 'k2' [-Wunused-variable] BUILDSTDERR: int n1,n2,n3,k1,k2,k3,N3[4]; BUILDSTDERR: ^~ BUILDSTDERR: OutData.c:3215:16: warning: unused variable 'k1' [-Wunused-variable] BUILDSTDERR: int n1,n2,n3,k1,k2,k3,N3[4]; BUILDSTDERR: ^~ BUILDSTDERR: OutData.c:3215:13: warning: unused variable 'n3' [-Wunused-variable] BUILDSTDERR: int n1,n2,n3,k1,k2,k3,N3[4]; BUILDSTDERR: ^~ BUILDSTDERR: OutData.c:3215:10: warning: unused variable 'n2' [-Wunused-variable] BUILDSTDERR: int n1,n2,n3,k1,k2,k3,N3[4]; BUILDSTDERR: ^~ BUILDSTDERR: OutData.c:3215:7: warning: unused variable 'n1' [-Wunused-variable] BUILDSTDERR: int n1,n2,n3,k1,k2,k3,N3[4]; BUILDSTDERR: ^~ BUILDSTDERR: OutData.c:3214:25: warning: unused variable 'MN' [-Wunused-variable] BUILDSTDERR: int Gc_AN,Mc_AN,Mh_AN,MN; BUILDSTDERR: ^~ BUILDSTDERR: OutData.c:3213:29: warning: unused variable 'size2' [-Wunused-variable] BUILDSTDERR: int al,L0,Mul0,M0,p,size1,size2; BUILDSTDERR: ^~~~~ BUILDSTDERR: OutData.c:3213:23: warning: unused variable 'size1' [-Wunused-variable] BUILDSTDERR: int al,L0,Mul0,M0,p,size1,size2; BUILDSTDERR: ^~~~~ BUILDSTDERR: OutData.c:3213:21: warning: unused variable 'p' [-Wunused-variable] BUILDSTDERR: int al,L0,Mul0,M0,p,size1,size2; BUILDSTDERR: ^ BUILDSTDERR: OutData.c:3213:18: warning: unused variable 'M0' [-Wunused-variable] BUILDSTDERR: int al,L0,Mul0,M0,p,size1,size2; BUILDSTDERR: ^~ BUILDSTDERR: OutData.c:3213:13: warning: unused variable 'Mul0' [-Wunused-variable] BUILDSTDERR: int al,L0,Mul0,M0,p,size1,size2; BUILDSTDERR: ^~~~ BUILDSTDERR: OutData.c:3213:10: warning: unused variable 'L0' [-Wunused-variable] BUILDSTDERR: int al,L0,Mul0,M0,p,size1,size2; BUILDSTDERR: ^~ BUILDSTDERR: OutData.c:3213:7: warning: unused variable 'al' [-Wunused-variable] BUILDSTDERR: int al,L0,Mul0,M0,p,size1,size2; BUILDSTDERR: ^~ BUILDSTDERR: In file included from OutData.c:23: BUILDSTDERR: OutData.c: At top level: BUILDSTDERR: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined BUILDSTDERR: inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); BUILDSTDERR: ^~~~~~~~~~~~~~~~ BUILDSTDERR: OutData.c: In function 'OutData': BUILDSTDERR: OutData.c:173:9: warning: ignoring return value of 'system', declared with attribute warn_unused_result [-Wunused-result] BUILDSTDERR: system(operate); BUILDSTDERR: ^~~~~~~~~~~~~~~ BUILDSTDERR: OutData.c:185:7: warning: ignoring return value of 'system', declared with attribute warn_unused_result [-Wunused-result] BUILDSTDERR: system(operate); BUILDSTDERR: ^~~~~~~~~~~~~~~ BUILDSTDERR: OutData.c: In function 'Print_CubeData': BUILDSTDERR: OutData.c:2262:5: warning: ignoring return value of 'system', declared with attribute warn_unused_result [-Wunused-result] BUILDSTDERR: system(operate); BUILDSTDERR: ^~~~~~~~~~~~~~~ BUILDSTDERR: OutData.c:2268:7: warning: ignoring return value of 'system', declared with attribute warn_unused_result [-Wunused-result] BUILDSTDERR: system(operate); BUILDSTDERR: ^~~~~~~~~~~~~~~ BUILDSTDERR: OutData.c: In function 'Print_VectorData': BUILDSTDERR: OutData.c:2433:5: warning: ignoring return value of 'system', declared with attribute warn_unused_result [-Wunused-result] BUILDSTDERR: system(operate); BUILDSTDERR: ^~~~~~~~~~~~~~~ BUILDSTDERR: OutData.c:2439:7: warning: ignoring return value of 'system', declared with attribute warn_unused_result [-Wunused-result] BUILDSTDERR: system(operate); BUILDSTDERR: ^~~~~~~~~~~~~~~ BUILDSTDERR: At top level: BUILDSTDERR: OutData.c:937:13: warning: 'out_atomxsf' defined but not used [-Wunused-function] BUILDSTDERR: static void out_atomxsf() BUILDSTDERR: ^~~~~~~~~~~ BUILDSTDERR: In file included from OutData.c:23: BUILDSTDERR: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] BUILDSTDERR: static int NBLK=128; BUILDSTDERR: ^~~~ BUILDSTDERR: In file included from OutData.c:23: BUILDSTDERR: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] BUILDSTDERR: static int fundamentalNum[4]={2,3,5,7}; BUILDSTDERR: ^~~~~~~~~~~~~~ BUILDSTDERR: openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] BUILDSTDERR: static int NfundamentalNum=4; BUILDSTDERR: ^~~~~~~~~~~~~~~ BUILDSTDERR: openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] BUILDSTDERR: static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ BUILDSTDERR: ^~~~~~~~~~~~~~ BUILDSTDERR: OutData.c: In function 'Print_CubeData': BUILDSTDERR: OutData.c:2260:26: warning: '%s' directive writing up to 499 bytes into a region of size 296 [-Wformat-overflow=] BUILDSTDERR: sprintf(operate,"cat %s%s%s0 > %s%s%s", BUILDSTDERR: ^~ BUILDSTDERR: filepath,filename,fext,filepath,filename,fext); BUILDSTDERR: ~~~~~~~~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from OutData.c:15: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output 9 or more bytes (assuming 2005) into a destination of size 300 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: OutData.c:2265:28: warning: '%s' directive writing up to 499 bytes into a region of size 296 [-Wformat-overflow=] BUILDSTDERR: sprintf(operate,"cat %s%s%s%i >> %s%s%s", BUILDSTDERR: ^~ BUILDSTDERR: filepath,filename,fext,ID, BUILDSTDERR: ~~~~~~~~ BUILDSTDERR: OutData.c:2265:23: note: directive argument in the range [1, 2147483647] BUILDSTDERR: sprintf(operate,"cat %s%s%s%i >> %s%s%s", BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from OutData.c:15: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output 10 or more bytes (assuming 2015) into a destination of size 300 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: OutData.c:2309:24: warning: '%s' directive writing up to 499 bytes into a region of size 300 [-Wformat-overflow=] BUILDSTDERR: sprintf(operate,"%s%s%s%i",filepath,filename,fext,ID); BUILDSTDERR: ^~ ~~~~~~~~ BUILDSTDERR: OutData.c:2309:23: note: directive argument in the range [0, 2147483647] BUILDSTDERR: sprintf(operate,"%s%s%s%i",filepath,filename,fext,ID); BUILDSTDERR: ^~~~~~~~~~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from OutData.c:15: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output 2 or more bytes (assuming 1009) into a destination of size 300 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: OutData.c: In function 'out_density': BUILDSTDERR: OutData.c:232:20: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] BUILDSTDERR: sprintf(fname,"%s%s%s%i",filepath,filename,file11,myid); BUILDSTDERR: ^~ ~~~~~~~~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from OutData.c:15: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 2 and 1509 bytes into a destination of size 500 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: OutData.c:254:20: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] BUILDSTDERR: sprintf(fname,"%s%s%s%i",filepath,filename,file1,myid); BUILDSTDERR: ^~ ~~~~~~~~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from OutData.c:15: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 2 and 1509 bytes into a destination of size 500 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: OutData.c:283:22: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] BUILDSTDERR: sprintf(fname,"%s%s%s%i",filepath,filename,file2,myid); BUILDSTDERR: ^~ ~~~~~~~~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from OutData.c:15: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 2 and 1509 bytes into a destination of size 500 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: OutData.c:298:22: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] BUILDSTDERR: sprintf(fname,"%s%s%s%i",filepath,filename,file3,myid); BUILDSTDERR: ^~ ~~~~~~~~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from OutData.c:15: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 2 and 1509 bytes into a destination of size 500 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: OutData.c:313:22: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] BUILDSTDERR: sprintf(fname,"%s%s%s%i",filepath,filename,file4,myid); BUILDSTDERR: ^~ ~~~~~~~~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from OutData.c:15: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 2 and 1509 bytes into a destination of size 500 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: OutData.c:333:22: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] BUILDSTDERR: sprintf(fname,"%s%s%s%i",filepath,filename,file10,myid); BUILDSTDERR: ^~ ~~~~~~~~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from OutData.c:15: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 2 and 1509 bytes into a destination of size 500 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: OutData.c:2431:26: warning: '%s' directive writing up to 499 bytes into a region of size 296 [-Wformat-overflow=] BUILDSTDERR: sprintf(operate,"cat %s%s%s0 > %s%s%s", BUILDSTDERR: ^~ BUILDSTDERR: filepath,filename,fext,filepath,filename,fext); BUILDSTDERR: ~~~~~~~~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from OutData.c:15: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 9 and 3003 bytes into a destination of size 300 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: OutData.c:2436:28: warning: '%s' directive writing up to 499 bytes into a region of size 296 [-Wformat-overflow=] BUILDSTDERR: sprintf(operate,"cat %s%s%s%i >> %s%s%s", BUILDSTDERR: ^~ BUILDSTDERR: filepath,filename,fext,ID, BUILDSTDERR: ~~~~~~~~ BUILDSTDERR: OutData.c:2436:23: note: directive argument in the range [1, 2147483647] BUILDSTDERR: sprintf(operate,"cat %s%s%s%i >> %s%s%s", BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from OutData.c:15: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 10 and 3013 bytes into a destination of size 300 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: OutData.c:2444:24: warning: '%s' directive writing up to 499 bytes into a region of size 300 [-Wformat-overflow=] BUILDSTDERR: sprintf(operate,"%s%s%s%i",filepath,filename,fext,ID); BUILDSTDERR: ^~ ~~~~~~~~ BUILDSTDERR: OutData.c:2444:23: note: directive argument in the range [0, 2147483647] BUILDSTDERR: sprintf(operate,"%s%s%s%i",filepath,filename,fext,ID); BUILDSTDERR: ^~~~~~~~~~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from OutData.c:15: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 2 and 1508 bytes into a destination of size 300 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: OutData.c:350:24: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] BUILDSTDERR: sprintf(fname,"%s%s%s",filepath,filename,file9); BUILDSTDERR: ^~ ~~~~~~~~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from OutData.c:15: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 1 and 1498 bytes into a destination of size 500 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: OutData.c:394:24: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] BUILDSTDERR: sprintf(fname,"%s%s%s",filepath,filename,file12); BUILDSTDERR: ^~ ~~~~~~~~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from OutData.c:15: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 1 and 1498 bytes into a destination of size 500 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: OutData.c: In function 'out_OrbOpt': BUILDSTDERR: OutData.c:2489:21: warning: '/PAO/' directive writing 5 bytes into a region of size between 1 and 500 [-Wformat-overflow=] BUILDSTDERR: sprintf(DirPAO,"%s/PAO/",DFT_DATA_PATH); BUILDSTDERR: ^~~~~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from OutData.c:15: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 6 and 505 bytes into a destination of size 500 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: OutData.c:2833:30: warning: '%i' directive writing between 1 and 11 bytes into a region of size between 0 and 499 [-Wformat-overflow=] BUILDSTDERR: sprintf(fname2,"%s%s_%i%s",filepath,SpeName[wan],Gc_AN,ExtPAO); BUILDSTDERR: ^~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from OutData.c:15: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output 3 or more bytes (assuming 1001) into a destination of size 500 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: OutData.c: In function 'out_Cluster_NBO': BUILDSTDERR: OutData.c:1441:30: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] BUILDSTDERR: sprintf(file1,"%s%s.NHO%i_%i%s",filepath,filename,spin,orbit,CUBE_EXTENSION); BUILDSTDERR: ^~ ~~~~~~~~ BUILDSTDERR: OutData.c:1441:27: note: directive argument in the range [0, 2147483647] BUILDSTDERR: sprintf(file1,"%s%s.NHO%i_%i%s",filepath,filename,spin,orbit,CUBE_EXTENSION); BUILDSTDERR: ^~~~~~~~~~~~~~~~~ BUILDSTDERR: OutData.c:1441:27: note: directive argument in the range [0, 2147483647] BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from OutData.c:15: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 13 and 1029 bytes into a destination of size 500 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: OutData.c:1519:30: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] BUILDSTDERR: sprintf(file1,"%s%s.NBO-b%i_%i%s",filepath,filename,spin,orbit,CUBE_EXTENSION); BUILDSTDERR: ^~ ~~~~~~~~ BUILDSTDERR: OutData.c:1519:27: note: directive argument in the range [0, 2147483647] BUILDSTDERR: sprintf(file1,"%s%s.NBO-b%i_%i%s",filepath,filename,spin,orbit,CUBE_EXTENSION); BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~ BUILDSTDERR: OutData.c:1519:27: note: directive argument in the range [0, 2147483647] BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from OutData.c:15: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 15 and 1031 bytes into a destination of size 500 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: OutData.c:1592:30: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] BUILDSTDERR: sprintf(file1,"%s%s.NBO-a%i_%i%s",filepath,filename,spin,orbit,CUBE_EXTENSION); BUILDSTDERR: ^~ ~~~~~~~~ BUILDSTDERR: OutData.c:1592:27: note: directive argument in the range [0, 2147483647] BUILDSTDERR: sprintf(file1,"%s%s.NBO-a%i_%i%s",filepath,filename,spin,orbit,CUBE_EXTENSION); BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~ BUILDSTDERR: OutData.c:1592:27: note: directive argument in the range [0, 2147483647] BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from OutData.c:15: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 15 and 1031 bytes into a destination of size 500 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: OutData.c:1583:29: warning: 'MO_Grid_tmp2' may be used uninitialized in this function [-Wmaybe-uninitialized] BUILDSTDERR: MO_Grid_tmp2[GNs] = MO_Grid_tmp[GN]; BUILDSTDERR: ~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~ BUILDSTDERR: OutData.c:1532:15: warning: 'SCell_Atom' may be used uninitialized in this function [-Wmaybe-uninitialized] BUILDSTDERR: Print_CubeTitle2(fp,SCell_GridN_A,SCell_GridN_B,SCell_GridN_C, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: SCell_Origin,TNumAtom_SCell,SCell_Atom); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: OutData.c:1582:14: warning: 'GridList_L2SCell' may be used uninitialized in this function [-Wmaybe-uninitialized] BUILDSTDERR: GN = GridList_L2SCell[GNs]; BUILDSTDERR: ~~~^~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: OutData.c:1581:9: warning: 'TNumGrid_SCell' may be used uninitialized in this function [-Wmaybe-uninitialized] BUILDSTDERR: for (GNs=0; GNs> tmp1",filepath,filename,i); BUILDSTDERR: ^~ ~~~~~~~~ BUILDSTDERR: OutData.c:171:27: note: directive argument in the range [1, 2147483647] BUILDSTDERR: sprintf(operate,"cat %s%s.Dos.vec%i >> tmp1",filepath,filename,i); BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from OutData.c:15: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 22 and 1029 bytes into a destination of size 500 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: OutData.c:169:32: warning: '%s' directive writing up to 499 bytes into a region of size 496 [-Wformat-overflow=] BUILDSTDERR: sprintf(operate,"cat %s%s.Dos.vec%i > tmp1",filepath,filename,i); BUILDSTDERR: ^~ ~~~~~~~~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from OutData.c:15: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 22 and 1020 bytes into a destination of size 500 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: OutData.c:175:28: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] BUILDSTDERR: sprintf(operate,"%s%s.Dos.vec%i",filepath,filename,i); BUILDSTDERR: ^~ ~~~~~~~~ BUILDSTDERR: OutData.c:175:25: note: directive argument in the range [0, 2147483647] BUILDSTDERR: sprintf(operate,"%s%s.Dos.vec%i",filepath,filename,i); BUILDSTDERR: ^~~~~~~~~~~~~~~~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from OutData.c:15: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 10 and 1017 bytes into a destination of size 500 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: OutData.c:184:32: warning: '%s' directive writing up to 499 bytes into a region of size 492 [-Wformat-overflow=] BUILDSTDERR: sprintf(operate,"mv tmp1 %s%s.Dos.vec",filepath,filename); BUILDSTDERR: ^~ ~~~~~~~~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from OutData.c:15: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 17 and 1015 bytes into a destination of size 500 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: OutData.c:680:28: warning: 'max_spin' may be used uninitialized in this function [-Wmaybe-uninitialized] BUILDSTDERR: int LN,BN,CN,Ng1,Ng2,Ng3,max_spin; BUILDSTDERR: ^~~~~~~~ BUILDSTDERR: OutData.c:513:28: warning: 'max_spin' may be used uninitialized in this function [-Wmaybe-uninitialized] BUILDSTDERR: int LN,BN,CN,Ng1,Ng2,Ng3,max_spin; BUILDSTDERR: ^~~~~~~~ BUILDSTDERR: OutData.c:2017:5: warning: 'spinmax' may be used uninitialized in this function [-Wmaybe-uninitialized] BUILDSTDERR: for (spin=0; spin<=spinmax; spin++){ BUILDSTDERR: ^~~ BUILDSTDERR: OutData.c:1867:33: note: 'spinmax' was declared here BUILDSTDERR: int orbit,GN,spe,i,j,i1,i2,i3,spinmax; BUILDSTDERR: ^~~~~~~ BUILDSTDERR: OutData_Binary.c: In function 'Print_CubeData': BUILDSTDERR: OutData_Binary.c:1883:25: warning: '%s' directive writing up to 499 bytes into a region of size 300 [-Wformat-overflow=] BUILDSTDERR: sprintf(operate1,"%s%s%s",filepath,filename,fext); BUILDSTDERR: ^~ ~~~~~~~~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from OutData_Binary.c:15: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output 1 or more bytes (assuming 999) into a destination of size 300 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: OutData_Binary.c:1894:20: warning: '%s' directive writing up to 499 bytes into a region of size 300 [-Wformat-overflow=] BUILDSTDERR: sprintf(operate1,"%s%s%s",filepath,filename,fext); BUILDSTDERR: ^~ ~~~~~~~~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from OutData_Binary.c:15: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output 1 or more bytes (assuming 999) into a destination of size 300 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: OutData_Binary.c:1898:20: warning: '%s' directive writing up to 499 bytes into a region of size 300 [-Wformat-overflow=] BUILDSTDERR: sprintf(operate2,"%s%s%s_%0*i",filepath,filename,fext,digit,ID); BUILDSTDERR: ^~ ~~~~~~~~ BUILDSTDERR: OutData_Binary.c:1898:19: note: directive argument in the range [0, 2147483647] BUILDSTDERR: sprintf(operate2,"%s%s%s_%0*i",filepath,filename,fext,digit,ID); BUILDSTDERR: ^~~~~~~~~~~~~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from OutData_Binary.c:15: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output 3 or more bytes (assuming 2147484647) into a destination of size 300 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: OutData_Binary.c:1911:25: warning: '%s' directive writing up to 499 bytes into a region of size 297 [-Wformat-overflow=] BUILDSTDERR: sprintf(operate,"rm %s%s%s_*",filepath,filename,fext); BUILDSTDERR: ^~ ~~~~~~~~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from OutData_Binary.c:15: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output 6 or more bytes (assuming 1004) into a destination of size 300 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: OutData_Binary.c: In function 'out_OrbOpt': BUILDSTDERR: OutData_Binary.c:2137:21: warning: '/PAO/' directive writing 5 bytes into a region of size between 1 and 500 [-Wformat-overflow=] BUILDSTDERR: sprintf(DirPAO,"%s/PAO/",DFT_DATA_PATH); BUILDSTDERR: ^~~~~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from OutData_Binary.c:15: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 6 and 505 bytes into a destination of size 500 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: OutData_Binary.c:2478:30: warning: '%i' directive writing between 1 and 11 bytes into a region of size between 0 and 499 [-Wformat-overflow=] BUILDSTDERR: sprintf(fname2,"%s%s_%i%s",filepath,SpeName[wan],Gc_AN,ExtPAO); BUILDSTDERR: ^~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from OutData_Binary.c:15: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output 3 or more bytes (assuming 1001) into a destination of size 500 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -Dnosse -fopenmp -I./liberi-091216/source -c init_alloc_first.c BUILDSTDERR: In file included from init_alloc_first.c:15: BUILDSTDERR: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined BUILDSTDERR: inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); BUILDSTDERR: ^~~~~~~~~~~~~~~~ BUILDSTDERR: In file included from init_alloc_first.c:15: BUILDSTDERR: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] BUILDSTDERR: static int NBLK=128; BUILDSTDERR: ^~~~ BUILDSTDERR: In file included from init_alloc_first.c:15: BUILDSTDERR: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] BUILDSTDERR: static int fundamentalNum[4]={2,3,5,7}; BUILDSTDERR: ^~~~~~~~~~~~~~ BUILDSTDERR: openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] BUILDSTDERR: static int NfundamentalNum=4; BUILDSTDERR: ^~~~~~~~~~~~~~~ BUILDSTDERR: openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] BUILDSTDERR: static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ BUILDSTDERR: ^~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -Dnosse -fopenmp -I./liberi-091216/source -c File_CntCoes.c BUILDSTDERR: File_CntCoes.c: In function 'Input_CntCoes': BUILDSTDERR: File_CntCoes.c:50:8: warning: unused variable 'buf' [-Wunused-variable] BUILDSTDERR: char buf[fp_bsize]; /* setvbuf */ BUILDSTDERR: ^~~ BUILDSTDERR: File_CntCoes.c: In function 'Output_CntCoes': BUILDSTDERR: File_CntCoes.c:112:8: warning: unused variable 'buf' [-Wunused-variable] BUILDSTDERR: char buf[fp_bsize]; /* setvbuf */ BUILDSTDERR: ^~~ BUILDSTDERR: In file included from File_CntCoes.c:18: BUILDSTDERR: File_CntCoes.c: At top level: BUILDSTDERR: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined BUILDSTDERR: inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); BUILDSTDERR: ^~~~~~~~~~~~~~~~ BUILDSTDERR: File_CntCoes.c: In function 'Input_CntCoes': BUILDSTDERR: File_CntCoes.c:74:6: warning: ignoring return value of 'fread', declared with attribute warn_unused_result [-Wunused-result] BUILDSTDERR: fread(tmp0,sizeof(double),List_YOUSO[7]*List_YOUSO[24],fp); BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: In file included from File_CntCoes.c:18: BUILDSTDERR: At top level: BUILDSTDERR: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] BUILDSTDERR: static int NBLK=128; BUILDSTDERR: ^~~~ BUILDSTDERR: In file included from File_CntCoes.c:18: BUILDSTDERR: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] BUILDSTDERR: static int fundamentalNum[4]={2,3,5,7}; BUILDSTDERR: ^~~~~~~~~~~~~~ BUILDSTDERR: openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] BUILDSTDERR: static int NfundamentalNum=4; BUILDSTDERR: ^~~~~~~~~~~~~~~ BUILDSTDERR: openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] BUILDSTDERR: static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ BUILDSTDERR: ^~~~~~~~~~~~~~ BUILDSTDERR: File_CntCoes.c: In function 'Output_CntCoes': BUILDSTDERR: File_CntCoes.c:125:23: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] BUILDSTDERR: sprintf(fileCC,"%s%s.ccs%i",filepath,filename,Gc_AN); BUILDSTDERR: ^~ ~~~~~~~~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from File_CntCoes.c:13: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 6 and 1014 bytes into a destination of size 500 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: OutData_Binary.c: In function 'out_Cluster_NC_MO': BUILDSTDERR: OutData_Binary.c:1362:19: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] BUILDSTDERR: sprintf(file1,"%s%s.homo%i_%i_r%s", BUILDSTDERR: ^~ BUILDSTDERR: filepath,filename,spin,orbit,CUBE_EXTENSION); BUILDSTDERR: ~~~~~~~~ BUILDSTDERR: OutData_Binary.c:1362:16: note: directive argument in the range [0, 2] BUILDSTDERR: sprintf(file1,"%s%s.homo%i_%i_r%s", BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: OutData_Binary.c:1362:16: note: directive argument in the range [0, 2147483647] BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from OutData_Binary.c:15: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 20 and 1027 bytes into a destination of size 500 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: OutData_Binary.c:1380:19: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] BUILDSTDERR: sprintf(file1,"%s%s.homo%i_%i_i%s", BUILDSTDERR: ^~ BUILDSTDERR: filepath,filename,spin,orbit,CUBE_EXTENSION); BUILDSTDERR: ~~~~~~~~ BUILDSTDERR: OutData_Binary.c:1380:16: note: directive argument in the range [0, 2] BUILDSTDERR: sprintf(file1,"%s%s.homo%i_%i_i%s", BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: OutData_Binary.c:1380:16: note: directive argument in the range [0, 2147483647] BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from OutData_Binary.c:15: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 20 and 1027 bytes into a destination of size 500 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: OutData_Binary.c:1439:19: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] BUILDSTDERR: sprintf(file1,"%s%s.lumo%i_%i_r%s", BUILDSTDERR: ^~ BUILDSTDERR: filepath,filename,spin,orbit,CUBE_EXTENSION); BUILDSTDERR: ~~~~~~~~ BUILDSTDERR: OutData_Binary.c:1439:16: note: directive argument in the range [0, 2] BUILDSTDERR: sprintf(file1,"%s%s.lumo%i_%i_r%s", BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: OutData_Binary.c:1439:16: note: directive argument in the range [0, 2147483647] BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from OutData_Binary.c:15: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 20 and 1027 bytes into a destination of size 500 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: OutData_Binary.c:1458:19: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] BUILDSTDERR: sprintf(file1,"%s%s.lumo%i_%i_i%s", BUILDSTDERR: ^~ BUILDSTDERR: filepath,filename,spin,orbit,CUBE_EXTENSION); BUILDSTDERR: ~~~~~~~~ BUILDSTDERR: OutData_Binary.c:1458:16: note: directive argument in the range [0, 2] BUILDSTDERR: sprintf(file1,"%s%s.lumo%i_%i_i%s", BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: OutData_Binary.c:1458:16: note: directive argument in the range [0, 2147483647] BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from OutData_Binary.c:15: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 20 and 1027 bytes into a destination of size 500 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: File_CntCoes.c: In function 'Input_CntCoes': BUILDSTDERR: File_CntCoes.c:66:23: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] BUILDSTDERR: sprintf(fileCC,"%s%s.ccs%i",filepath,filename,Gc_AN); BUILDSTDERR: ^~ ~~~~~~~~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from File_CntCoes.c:13: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 6 and 1014 bytes into a destination of size 500 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -Dnosse -fopenmp -I./liberi-091216/source -c SCF2File.c BUILDSTDERR: OutData_Binary.c: In function 'out_Cluster_MO': BUILDSTDERR: OutData_Binary.c:1190:25: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] BUILDSTDERR: sprintf(file1,"%s%s.homo%i_%i_i%s",filepath,filename,spin,orbit,CUBE_EXTENSION); BUILDSTDERR: ^~ ~~~~~~~~ BUILDSTDERR: OutData_Binary.c:1190:22: note: directive argument in the range [0, 2147483647] BUILDSTDERR: sprintf(file1,"%s%s.homo%i_%i_i%s",filepath,filename,spin,orbit,CUBE_EXTENSION); BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: OutData_Binary.c:1190:22: note: directive argument in the range [0, 2147483647] BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from OutData_Binary.c:15: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 20 and 1036 bytes into a destination of size 500 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: OutData_Binary.c:1188:25: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] BUILDSTDERR: sprintf(file1,"%s%s.homo%i_%i_r%s",filepath,filename,spin,orbit,CUBE_EXTENSION); BUILDSTDERR: ^~ ~~~~~~~~ BUILDSTDERR: OutData_Binary.c:1188:22: note: directive argument in the range [0, 2147483647] BUILDSTDERR: sprintf(file1,"%s%s.homo%i_%i_r%s",filepath,filename,spin,orbit,CUBE_EXTENSION); BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: OutData_Binary.c:1188:22: note: directive argument in the range [0, 2147483647] BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from OutData_Binary.c:15: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 20 and 1036 bytes into a destination of size 500 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: OutData_Binary.c:1259:25: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] BUILDSTDERR: sprintf(file1,"%s%s.lumo%i_%i_r%s",filepath,filename,spin,orbit,CUBE_EXTENSION); BUILDSTDERR: ^~ ~~~~~~~~ BUILDSTDERR: OutData_Binary.c:1259:22: note: directive argument in the range [0, 2147483647] BUILDSTDERR: sprintf(file1,"%s%s.lumo%i_%i_r%s",filepath,filename,spin,orbit,CUBE_EXTENSION); BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: OutData_Binary.c:1259:22: note: directive argument in the range [0, 2147483647] BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from OutData_Binary.c:15: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 20 and 1036 bytes into a destination of size 500 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: SCF2File.c: In function 'SCF2File': BUILDSTDERR: SCF2File.c:42:8: warning: unused variable 'buf' [-Wunused-variable] BUILDSTDERR: char buf[fp_bsize]; /* setvbuf */ BUILDSTDERR: ^~~ BUILDSTDERR: SCF2File.c:40:21: warning: unused variable 'ID' [-Wunused-variable] BUILDSTDERR: int numprocs,myid,ID; BUILDSTDERR: ^~ BUILDSTDERR: SCF2File.c:38:8: warning: unused variable 'operate' [-Wunused-variable] BUILDSTDERR: char operate[300]; BUILDSTDERR: ^~~~~~~ BUILDSTDERR: SCF2File.c: In function 'Output': BUILDSTDERR: SCF2File.c:297:8: warning: unused variable 'buf' [-Wunused-variable] BUILDSTDERR: char buf[fp_bsize]; /* setvbuf */ BUILDSTDERR: ^~~ BUILDSTDERR: SCF2File.c:291:24: warning: unused variable 'Rnq' [-Wunused-variable] BUILDSTDERR: int q_AN,Mq_AN,Gq_AN,Rnq; BUILDSTDERR: ^~~ BUILDSTDERR: SCF2File.c:291:18: warning: unused variable 'Gq_AN' [-Wunused-variable] BUILDSTDERR: int q_AN,Mq_AN,Gq_AN,Rnq; BUILDSTDERR: ^~~~~ BUILDSTDERR: SCF2File.c:291:12: warning: unused variable 'Mq_AN' [-Wunused-variable] BUILDSTDERR: int q_AN,Mq_AN,Gq_AN,Rnq; BUILDSTDERR: ^~~~~ BUILDSTDERR: SCF2File.c:291:7: warning: unused variable 'q_AN' [-Wunused-variable] BUILDSTDERR: int q_AN,Mq_AN,Gq_AN,Rnq; BUILDSTDERR: ^~~~ BUILDSTDERR: SCF2File.c:290:32: warning: unused variable 'Qwan' [-Wunused-variable] BUILDSTDERR: int k,Mh_AN,Rnh,Hwan,NO0,NO1,Qwan; BUILDSTDERR: ^~~~ BUILDSTDERR: SCF2File.c:290:28: warning: unused variable 'NO1' [-Wunused-variable] BUILDSTDERR: int k,Mh_AN,Rnh,Hwan,NO0,NO1,Qwan; BUILDSTDERR: ^~~ BUILDSTDERR: SCF2File.c:290:24: warning: unused variable 'NO0' [-Wunused-variable] BUILDSTDERR: int k,Mh_AN,Rnh,Hwan,NO0,NO1,Qwan; BUILDSTDERR: ^~~ BUILDSTDERR: SCF2File.c:290:19: warning: unused variable 'Hwan' [-Wunused-variable] BUILDSTDERR: int k,Mh_AN,Rnh,Hwan,NO0,NO1,Qwan; BUILDSTDERR: ^~~~ BUILDSTDERR: SCF2File.c:290:15: warning: unused variable 'Rnh' [-Wunused-variable] BUILDSTDERR: int k,Mh_AN,Rnh,Hwan,NO0,NO1,Qwan; BUILDSTDERR: ^~~ BUILDSTDERR: SCF2File.c:290:9: warning: unused variable 'Mh_AN' [-Wunused-variable] BUILDSTDERR: int k,Mh_AN,Rnh,Hwan,NO0,NO1,Qwan; BUILDSTDERR: ^~~~~ BUILDSTDERR: SCF2File.c:290:7: warning: unused variable 'k' [-Wunused-variable] BUILDSTDERR: int k,Mh_AN,Rnh,Hwan,NO0,NO1,Qwan; BUILDSTDERR: ^ BUILDSTDERR: SCF2File.c:288:34: warning: unused variable 'can' [-Wunused-variable] BUILDSTDERR: int Gc_AN,Mc_AN,ct_AN,h_AN,i,j,can,Gh_AN; BUILDSTDERR: ^~~ BUILDSTDERR: SCF2File.c: In function 'Calc_OLPpo': BUILDSTDERR: SCF2File.c:884:29: warning: unused variable 'ID' [-Wunused-variable] BUILDSTDERR: int numprocs,myid,tag=999,ID; BUILDSTDERR: ^~ BUILDSTDERR: SCF2File.c:884:21: warning: unused variable 'tag' [-Wunused-variable] BUILDSTDERR: int numprocs,myid,tag=999,ID; BUILDSTDERR: ^~~ BUILDSTDERR: SCF2File.c:883:18: warning: unused variable 'TEtime3' [-Wunused-variable] BUILDSTDERR: double TStime3,TEtime3; BUILDSTDERR: ^~~~~~~ BUILDSTDERR: SCF2File.c:883:10: warning: unused variable 'TStime3' [-Wunused-variable] BUILDSTDERR: double TStime3,TEtime3; BUILDSTDERR: ^~~~~~~ BUILDSTDERR: SCF2File.c:882:18: warning: unused variable 'TEtime2' [-Wunused-variable] BUILDSTDERR: double TStime2,TEtime2; BUILDSTDERR: ^~~~~~~ BUILDSTDERR: SCF2File.c:882:10: warning: unused variable 'TStime2' [-Wunused-variable] BUILDSTDERR: double TStime2,TEtime2; BUILDSTDERR: ^~~~~~~ BUILDSTDERR: SCF2File.c:881:18: warning: unused variable 'TEtime1' [-Wunused-variable] BUILDSTDERR: double TStime1,TEtime1; BUILDSTDERR: ^~~~~~~ BUILDSTDERR: SCF2File.c:881:10: warning: unused variable 'TStime1' [-Wunused-variable] BUILDSTDERR: double TStime1,TEtime1; BUILDSTDERR: ^~~~~~~ BUILDSTDERR: SCF2File.c:880:18: warning: unused variable 'TEtime0' [-Wunused-variable] BUILDSTDERR: double TStime0,TEtime0; BUILDSTDERR: ^~~~~~~ BUILDSTDERR: SCF2File.c:880:10: warning: unused variable 'TStime0' [-Wunused-variable] BUILDSTDERR: double TStime0,TEtime0; BUILDSTDERR: ^~~~~~~ BUILDSTDERR: SCF2File.c:879:17: warning: unused variable 'TEtime' [-Wunused-variable] BUILDSTDERR: double TStime,TEtime; BUILDSTDERR: ^~~~~~ BUILDSTDERR: SCF2File.c:879:10: warning: unused variable 'TStime' [-Wunused-variable] BUILDSTDERR: double TStime,TEtime; BUILDSTDERR: ^~~~~~ BUILDSTDERR: SCF2File.c:867:19: warning: unused variable 'S_coordinate' [-Wunused-variable] BUILDSTDERR: double xo,yo,zo,S_coordinate[3]; BUILDSTDERR: ^~~~~~~~~~~~ BUILDSTDERR: SCF2File.c:867:16: warning: unused variable 'zo' [-Wunused-variable] BUILDSTDERR: double xo,yo,zo,S_coordinate[3]; BUILDSTDERR: ^~ BUILDSTDERR: SCF2File.c:867:13: warning: unused variable 'yo' [-Wunused-variable] BUILDSTDERR: double xo,yo,zo,S_coordinate[3]; BUILDSTDERR: ^~ BUILDSTDERR: SCF2File.c:867:10: warning: unused variable 'xo' [-Wunused-variable] BUILDSTDERR: double xo,yo,zo,S_coordinate[3]; BUILDSTDERR: ^~ BUILDSTDERR: SCF2File.c:866:37: warning: unused variable 'tmp1' [-Wunused-variable] BUILDSTDERR: double bc,dv,r,theta,phi,sum,tmp0,tmp1; BUILDSTDERR: ^~~~ BUILDSTDERR: SCF2File.c:866:32: warning: unused variable 'tmp0' [-Wunused-variable] BUILDSTDERR: double bc,dv,r,theta,phi,sum,tmp0,tmp1; BUILDSTDERR: ^~~~ BUILDSTDERR: SCF2File.c:866:28: warning: unused variable 'sum' [-Wunused-variable] BUILDSTDERR: double bc,dv,r,theta,phi,sum,tmp0,tmp1; BUILDSTDERR: ^~~ BUILDSTDERR: SCF2File.c:866:24: warning: unused variable 'phi' [-Wunused-variable] BUILDSTDERR: double bc,dv,r,theta,phi,sum,tmp0,tmp1; BUILDSTDERR: ^~~ BUILDSTDERR: SCF2File.c:866:18: warning: unused variable 'theta' [-Wunused-variable] BUILDSTDERR: double bc,dv,r,theta,phi,sum,tmp0,tmp1; BUILDSTDERR: ^~~~~ BUILDSTDERR: SCF2File.c:866:16: warning: unused variable 'r' [-Wunused-variable] BUILDSTDERR: double bc,dv,r,theta,phi,sum,tmp0,tmp1; BUILDSTDERR: ^ BUILDSTDERR: SCF2File.c:866:13: warning: unused variable 'dv' [-Wunused-variable] BUILDSTDERR: double bc,dv,r,theta,phi,sum,tmp0,tmp1; BUILDSTDERR: ^~ BUILDSTDERR: SCF2File.c:866:10: warning: unused variable 'bc' [-Wunused-variable] BUILDSTDERR: double bc,dv,r,theta,phi,sum,tmp0,tmp1; BUILDSTDERR: ^~ BUILDSTDERR: SCF2File.c:865:22: warning: unused variable 'dz' [-Wunused-variable] BUILDSTDERR: double x,y,z,dx,dy,dz,tmpx,tmpy,tmpz; BUILDSTDERR: ^~ BUILDSTDERR: SCF2File.c:865:19: warning: unused variable 'dy' [-Wunused-variable] BUILDSTDERR: double x,y,z,dx,dy,dz,tmpx,tmpy,tmpz; BUILDSTDERR: ^~ BUILDSTDERR: SCF2File.c:865:16: warning: unused variable 'dx' [-Wunused-variable] BUILDSTDERR: double x,y,z,dx,dy,dz,tmpx,tmpy,tmpz; BUILDSTDERR: ^~ BUILDSTDERR: SCF2File.c:864:28: warning: unused variable 'XC_P_switch' [-Wunused-variable] BUILDSTDERR: int Nc,GNc,GRc,Nog,Nh,MN,XC_P_switch; BUILDSTDERR: ^~~~~~~~~~~ BUILDSTDERR: SCF2File.c:864:25: warning: unused variable 'MN' [-Wunused-variable] BUILDSTDERR: int Nc,GNc,GRc,Nog,Nh,MN,XC_P_switch; BUILDSTDERR: ^~ BUILDSTDERR: SCF2File.c:863:35: warning: unused variable 'M1' [-Wunused-variable] BUILDSTDERR: int n1,n2,n3,L0,Mul0,M0,L1,Mul1,M1; BUILDSTDERR: ^~ BUILDSTDERR: SCF2File.c:863:30: warning: unused variable 'Mul1' [-Wunused-variable] BUILDSTDERR: int n1,n2,n3,L0,Mul0,M0,L1,Mul1,M1; BUILDSTDERR: ^~~~ BUILDSTDERR: SCF2File.c:863:27: warning: unused variable 'L1' [-Wunused-variable] BUILDSTDERR: int n1,n2,n3,L0,Mul0,M0,L1,Mul1,M1; BUILDSTDERR: ^~ BUILDSTDERR: SCF2File.c:863:24: warning: unused variable 'M0' [-Wunused-variable] BUILDSTDERR: int n1,n2,n3,L0,Mul0,M0,L1,Mul1,M1; BUILDSTDERR: ^~ BUILDSTDERR: SCF2File.c:863:19: warning: unused variable 'Mul0' [-Wunused-variable] BUILDSTDERR: int n1,n2,n3,L0,Mul0,M0,L1,Mul1,M1; BUILDSTDERR: ^~~~ BUILDSTDERR: SCF2File.c:863:16: warning: unused variable 'L0' [-Wunused-variable] BUILDSTDERR: int n1,n2,n3,L0,Mul0,M0,L1,Mul1,M1; BUILDSTDERR: ^~ BUILDSTDERR: SCF2File.c:863:13: warning: unused variable 'n3' [-Wunused-variable] BUILDSTDERR: int n1,n2,n3,L0,Mul0,M0,L1,Mul1,M1; BUILDSTDERR: ^~ BUILDSTDERR: SCF2File.c:863:10: warning: unused variable 'n2' [-Wunused-variable] BUILDSTDERR: int n1,n2,n3,L0,Mul0,M0,L1,Mul1,M1; BUILDSTDERR: ^~ BUILDSTDERR: SCF2File.c:863:7: warning: unused variable 'n1' [-Wunused-variable] BUILDSTDERR: int n1,n2,n3,L0,Mul0,M0,L1,Mul1,M1; BUILDSTDERR: ^~ BUILDSTDERR: SCF2File.c:862:22: warning: unused variable 'NumC' [-Wunused-variable] BUILDSTDERR: int Rnh,Rnk,spin,N,NumC[4]; BUILDSTDERR: ^~~~ BUILDSTDERR: SCF2File.c:862:20: warning: unused variable 'N' [-Wunused-variable] BUILDSTDERR: int Rnh,Rnk,spin,N,NumC[4]; BUILDSTDERR: ^ BUILDSTDERR: SCF2File.c:862:15: warning: unused variable 'spin' [-Wunused-variable] BUILDSTDERR: int Rnh,Rnk,spin,N,NumC[4]; BUILDSTDERR: ^~~~ BUILDSTDERR: SCF2File.c:862:11: warning: unused variable 'Rnk' [-Wunused-variable] BUILDSTDERR: int Rnh,Rnk,spin,N,NumC[4]; BUILDSTDERR: ^~~ BUILDSTDERR: SCF2File.c:862:7: warning: variable 'Rnh' set but not used [-Wunused-but-set-variable] BUILDSTDERR: int Rnh,Rnk,spin,N,NumC[4]; BUILDSTDERR: ^~~ BUILDSTDERR: SCF2File.c:861:29: warning: unused variable 'spinmax' [-Wunused-variable] BUILDSTDERR: int i,j,Cwan,Hwan,NO0,NO1,spinmax; BUILDSTDERR: ^~~~~~~ BUILDSTDERR: SCF2File.c:859:10: warning: unused variable 'time0' [-Wunused-variable] BUILDSTDERR: double time0; BUILDSTDERR: ^~~~~ BUILDSTDERR: In file included from SCF2File.c:18: BUILDSTDERR: SCF2File.c: At top level: BUILDSTDERR: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined BUILDSTDERR: inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); BUILDSTDERR: ^~~~~~~~~~~~~~~~ BUILDSTDERR: In file included from SCF2File.c:18: BUILDSTDERR: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] BUILDSTDERR: static int NBLK=128; BUILDSTDERR: ^~~~ BUILDSTDERR: In file included from SCF2File.c:18: BUILDSTDERR: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] BUILDSTDERR: static int fundamentalNum[4]={2,3,5,7}; BUILDSTDERR: ^~~~~~~~~~~~~~ BUILDSTDERR: openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] BUILDSTDERR: static int NfundamentalNum=4; BUILDSTDERR: ^~~~~~~~~~~~~~~ BUILDSTDERR: openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] BUILDSTDERR: static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ BUILDSTDERR: ^~~~~~~~~~~~~~ BUILDSTDERR: OutData_Binary.c: In function 'out_density': BUILDSTDERR: OutData_Binary.c:219:20: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] BUILDSTDERR: sprintf(fname,"%s%s%s_%0*i",filepath,filename,file11,digit,myid); BUILDSTDERR: ^~ ~~~~~~~~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from OutData_Binary.c:15: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 2147485146 bytes into a destination of size 500 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: OutData_Binary.c:245:20: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] BUILDSTDERR: sprintf(fname,"%s%s%s_%0*i",filepath,filename,file1,digit,myid); BUILDSTDERR: ^~ ~~~~~~~~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from OutData_Binary.c:15: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 2147485146 bytes into a destination of size 500 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: OutData_Binary.c:278:22: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] BUILDSTDERR: sprintf(fname,"%s%s%s_%0*i",filepath,filename,file2,digit,myid); BUILDSTDERR: ^~ ~~~~~~~~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from OutData_Binary.c:15: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 2147485146 bytes into a destination of size 500 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: OutData_Binary.c:297:22: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] BUILDSTDERR: sprintf(fname,"%s%s%s_%0*i",filepath,filename,file3,digit,myid); BUILDSTDERR: ^~ ~~~~~~~~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from OutData_Binary.c:15: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 2147485146 bytes into a destination of size 500 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: OutData_Binary.c:316:22: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] BUILDSTDERR: sprintf(fname,"%s%s%s_%0*i",filepath,filename,file4,digit,myid); BUILDSTDERR: ^~ ~~~~~~~~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from OutData_Binary.c:15: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 2147485146 bytes into a destination of size 500 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: OutData_Binary.c:340:22: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] BUILDSTDERR: sprintf(fname,"%s%s%s_%0*i",filepath,filename,file10,digit,myid); BUILDSTDERR: ^~ ~~~~~~~~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from OutData_Binary.c:15: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 2147485146 bytes into a destination of size 500 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: OutData_Binary.c:2069:25: warning: '%s' directive writing up to 499 bytes into a region of size 300 [-Wformat-overflow=] BUILDSTDERR: sprintf(operate1,"%s%s%s",filepath,filename,fext); BUILDSTDERR: ^~ ~~~~~~~~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from OutData_Binary.c:15: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 1 and 1498 bytes into a destination of size 300 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: OutData_Binary.c:2080:20: warning: '%s' directive writing up to 499 bytes into a region of size 300 [-Wformat-overflow=] BUILDSTDERR: sprintf(operate1,"%s%s%s",filepath,filename,fext); BUILDSTDERR: ^~ ~~~~~~~~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from OutData_Binary.c:15: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 1 and 1498 bytes into a destination of size 300 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: OutData_Binary.c:2084:20: warning: '%s' directive writing up to 499 bytes into a region of size 300 [-Wformat-overflow=] BUILDSTDERR: sprintf(operate2,"%s%s%s_%0*i",filepath,filename,fext,digit,ID); BUILDSTDERR: ^~ ~~~~~~~~ BUILDSTDERR: OutData_Binary.c:2084:19: note: directive argument in the range [0, 2147483647] BUILDSTDERR: sprintf(operate2,"%s%s%s_%0*i",filepath,filename,fext,digit,ID); BUILDSTDERR: ^~~~~~~~~~~~~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from OutData_Binary.c:15: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 2147485146 bytes into a destination of size 300 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: OutData_Binary.c:2096:25: warning: '%s' directive writing up to 499 bytes into a region of size 297 [-Wformat-overflow=] BUILDSTDERR: sprintf(operate,"rm %s%s%s_*",filepath,filename,fext); BUILDSTDERR: ^~ ~~~~~~~~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from OutData_Binary.c:15: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 6 and 1503 bytes into a destination of size 300 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: OutData_Binary.c:362:24: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] BUILDSTDERR: sprintf(fname,"%s%s%s",filepath,filename,file9); BUILDSTDERR: ^~ ~~~~~~~~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from OutData_Binary.c:15: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 1 and 1498 bytes into a destination of size 500 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: OutData_Binary.c:406:24: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] BUILDSTDERR: sprintf(fname,"%s%s%s",filepath,filename,file12); BUILDSTDERR: ^~ ~~~~~~~~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from OutData_Binary.c:15: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 1 and 1498 bytes into a destination of size 500 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: SCF2File.c: In function 'SCF2File': BUILDSTDERR: SCF2File.c:152:22: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] BUILDSTDERR: sprintf(fname,"%s%s.scfout",filepath,filename); BUILDSTDERR: ^~ ~~~~~~~~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from SCF2File.c:13: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 8 and 1006 bytes into a destination of size 500 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: SCF2File.c:836:16: warning: 'count' may be used uninitialized in this function [-Wmaybe-uninitialized] BUILDSTDERR: i_vec[0] = count; BUILDSTDERR: ~~~~~~~~~^~~~~~~ BUILDSTDERR: SCF2File.c:289:39: note: 'count' was declared here BUILDSTDERR: int num,wan1,wan2,TNO1,TNO2,spin,Rn,count; BUILDSTDERR: ^~~~~ BUILDSTDERR: SCF2File.c:799:5: warning: 'fp' may be used uninitialized in this function [-Wmaybe-uninitialized] BUILDSTDERR: fwrite(d_vec,sizeof(double),10,fp); BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: SCF2File.c:39:9: note: 'fp' was declared here BUILDSTDERR: FILE *fp; BUILDSTDERR: ^~ BUILDSTDERR: OutData_Binary.c: In function 'OutData_Binary': BUILDSTDERR: OutData_Binary.c:840:20: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] BUILDSTDERR: sprintf(fname,"%s%s%s_%0*i",filepath,filename,file1,digit,myid); BUILDSTDERR: ^~ ~~~~~~~~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from OutData_Binary.c:15: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 2147485146 bytes into a destination of size 500 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: OutData_Binary.c:860:22: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] BUILDSTDERR: sprintf(fname,"%s%s%s_%0*i",filepath,filename,file2,digit,myid); BUILDSTDERR: ^~ ~~~~~~~~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from OutData_Binary.c:15: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 2147485146 bytes into a destination of size 500 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: OutData_Binary.c:475:20: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] BUILDSTDERR: sprintf(fname,"%s%s%s_%0*i",filepath,filename,file1,digit,myid); BUILDSTDERR: ^~ ~~~~~~~~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from OutData_Binary.c:15: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 2147485146 bytes into a destination of size 500 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: OutData_Binary.c:514:20: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] BUILDSTDERR: sprintf(fname,"%s%s%s_%0*i",filepath,filename,file1,digit,myid); BUILDSTDERR: ^~ ~~~~~~~~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from OutData_Binary.c:15: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 2147485146 bytes into a destination of size 500 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: OutData_Binary.c:663:20: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] BUILDSTDERR: sprintf(fname,"%s%s%s_%0*i",filepath,filename,file1,digit,myid); BUILDSTDERR: ^~ ~~~~~~~~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from OutData_Binary.c:15: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 2147485146 bytes into a destination of size 500 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: OutData_Binary.c:683:22: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] BUILDSTDERR: sprintf(fname,"%s%s%s_%0*i",filepath,filename,file2,digit,myid); BUILDSTDERR: ^~ ~~~~~~~~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from OutData_Binary.c:15: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 2147485146 bytes into a destination of size 500 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: OutData_Binary.c:1592:21: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] BUILDSTDERR: sprintf(file1,"%s%s.homo%i_%i_%i_r%s", BUILDSTDERR: ^~ BUILDSTDERR: filepath,filename,kloop,spin,orbit,CUBE_EXTENSION); BUILDSTDERR: ~~~~~~~~ BUILDSTDERR: OutData_Binary.c:1592:18: note: directive argument in the range [0, 2147483647] BUILDSTDERR: sprintf(file1,"%s%s.homo%i_%i_%i_r%s", BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: OutData_Binary.c:1592:18: note: directive argument in the range [0, 2] BUILDSTDERR: OutData_Binary.c:1592:18: note: directive argument in the range [0, 2147483647] BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from OutData_Binary.c:15: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 22 and 1038 bytes into a destination of size 500 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: OutData_Binary.c:1611:21: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] BUILDSTDERR: sprintf(file1,"%s%s.homo%i_%i_%i_i%s", BUILDSTDERR: ^~ BUILDSTDERR: filepath,filename,kloop,spin,orbit,CUBE_EXTENSION); BUILDSTDERR: ~~~~~~~~ BUILDSTDERR: OutData_Binary.c:1611:18: note: directive argument in the range [0, 2147483647] BUILDSTDERR: sprintf(file1,"%s%s.homo%i_%i_%i_i%s", BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: OutData_Binary.c:1611:18: note: directive argument in the range [0, 2] BUILDSTDERR: OutData_Binary.c:1611:18: note: directive argument in the range [0, 2147483647] BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from OutData_Binary.c:15: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 22 and 1038 bytes into a destination of size 500 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: OutData_Binary.c:1693:23: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] BUILDSTDERR: sprintf(file1,"%s%s.lumo%i_%i_%i_r%s", BUILDSTDERR: ^~ BUILDSTDERR: filepath,filename,kloop,spin,orbit,CUBE_EXTENSION); BUILDSTDERR: ~~~~~~~~ BUILDSTDERR: OutData_Binary.c:1693:20: note: directive argument in the range [0, 2147483647] BUILDSTDERR: sprintf(file1,"%s%s.lumo%i_%i_%i_r%s", BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: OutData_Binary.c:1693:20: note: directive argument in the range [0, 2] BUILDSTDERR: OutData_Binary.c:1693:20: note: directive argument in the range [0, 2147483647] BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from OutData_Binary.c:15: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 22 and 1038 bytes into a destination of size 500 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: OutData_Binary.c:1713:21: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] BUILDSTDERR: sprintf(file1,"%s%s.lumo%i_%i_%i_i%s", BUILDSTDERR: ^~ BUILDSTDERR: filepath,filename,kloop,spin,orbit,CUBE_EXTENSION); BUILDSTDERR: ~~~~~~~~ BUILDSTDERR: OutData_Binary.c:1713:18: note: directive argument in the range [0, 2147483647] BUILDSTDERR: sprintf(file1,"%s%s.lumo%i_%i_%i_i%s", BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: OutData_Binary.c:1713:18: note: directive argument in the range [0, 2] BUILDSTDERR: OutData_Binary.c:1713:18: note: directive argument in the range [0, 2147483647] BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from OutData_Binary.c:15: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 22 and 1038 bytes into a destination of size 500 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: OutData_Binary.c:2714:20: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] BUILDSTDERR: sprintf(fname,"%s%s%s_%0*i",filepath,filename,file1,digit,myid); BUILDSTDERR: ^~ ~~~~~~~~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from OutData_Binary.c:15: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 2147485146 bytes into a destination of size 500 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: OutData_Binary.c:2747:22: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] BUILDSTDERR: sprintf(fname,"%s%s%s_%0*i",filepath,filename,file2,digit,myid); BUILDSTDERR: ^~ ~~~~~~~~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from OutData_Binary.c:15: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 2147485146 bytes into a destination of size 500 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: OutData_Binary.c:2766:22: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] BUILDSTDERR: sprintf(fname,"%s%s%s_%0*i",filepath,filename,file3,digit,myid); BUILDSTDERR: ^~ ~~~~~~~~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from OutData_Binary.c:15: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 2147485146 bytes into a destination of size 500 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: OutData_Binary.c:145:18: warning: '%s' directive writing up to 499 bytes into a region of size 300 [-Wformat-overflow=] BUILDSTDERR: sprintf(fname1,"%s%s.Dos.vec",filepath,filename); BUILDSTDERR: ^~ ~~~~~~~~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from OutData_Binary.c:15: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 9 and 1007 bytes into a destination of size 300 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: OutData_Binary.c:155:20: warning: '%s' directive writing up to 499 bytes into a region of size 300 [-Wformat-overflow=] BUILDSTDERR: sprintf(fname1,"%s%s.Dos.vec",filepath,filename); BUILDSTDERR: ^~ ~~~~~~~~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from OutData_Binary.c:15: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 9 and 1007 bytes into a destination of size 300 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: OutData_Binary.c:158:20: warning: '%s' directive writing up to 499 bytes into a region of size 300 [-Wformat-overflow=] BUILDSTDERR: sprintf(fname2,"%s%s.Dos.vec%i",filepath,filename,i); BUILDSTDERR: ^~ ~~~~~~~~ BUILDSTDERR: OutData_Binary.c:158:19: note: directive argument in the range [0, 2147483647] BUILDSTDERR: sprintf(fname2,"%s%s.Dos.vec%i",filepath,filename,i); BUILDSTDERR: ^~~~~~~~~~~~~~~~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from OutData_Binary.c:15: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 10 and 1017 bytes into a destination of size 300 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: OutData_Binary.c:169:20: warning: '%s' directive writing up to 499 bytes into a region of size 300 [-Wformat-overflow=] BUILDSTDERR: sprintf(fname2,"%s%s.Dos.vec%i",filepath,filename,i); BUILDSTDERR: ^~ ~~~~~~~~ BUILDSTDERR: OutData_Binary.c:169:19: note: directive argument in the range [0, 2147483647] BUILDSTDERR: sprintf(fname2,"%s%s.Dos.vec%i",filepath,filename,i); BUILDSTDERR: ^~~~~~~~~~~~~~~~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from OutData_Binary.c:15: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 10 and 1017 bytes into a destination of size 300 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: OutData_Binary.c:715:28: warning: 'max_spin' may be used uninitialized in this function [-Wmaybe-uninitialized] BUILDSTDERR: int LN,BN,CN,Ng1,Ng2,Ng3,max_spin; BUILDSTDERR: ^~~~~~~~ BUILDSTDERR: OutData_Binary.c:537:28: warning: 'max_spin' may be used uninitialized in this function [-Wmaybe-uninitialized] BUILDSTDERR: int LN,BN,CN,Ng1,Ng2,Ng3,max_spin; BUILDSTDERR: ^~~~~~~~ BUILDSTDERR: OutData_Binary.c:1646:5: warning: 'spinmax' may be used uninitialized in this function [-Wmaybe-uninitialized] BUILDSTDERR: for (spin=0; spin<=spinmax; spin++){ BUILDSTDERR: ^~~ BUILDSTDERR: OutData_Binary.c:1502:33: note: 'spinmax' was declared here BUILDSTDERR: int orbit,GN,spe,i,j,i1,i2,i3,spinmax; BUILDSTDERR: ^~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -Dnosse -fopenmp -I./liberi-091216/source -c mimic_sse.c mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -Dnosse -fopenmp -I./liberi-091216/source -c Make_Comm_Worlds.c mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -Dnosse -fopenmp -I./liberi-091216/source -c Set_Allocate_Atom2CPU.c BUILDSTDERR: Make_Comm_Worlds.c: In function 'Make_Comm_Worlds': BUILDSTDERR: Make_Comm_Worlds.c:34:17: warning: unused variable 'myid1' [-Wunused-variable] BUILDSTDERR: int numprocs1,myid1; BUILDSTDERR: ^~~~~ BUILDSTDERR: Make_Comm_Worlds.c:34:7: warning: variable 'numprocs1' set but not used [-Wunused-but-set-variable] BUILDSTDERR: int numprocs1,myid1; BUILDSTDERR: ^~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -Dnosse -fopenmp -I./liberi-091216/source -c Cutoff.c BUILDSTDERR: Set_Allocate_Atom2CPU.c:46: warning: ignoring #pragma optimization_level [-Wunknown-pragmas] BUILDSTDERR: #pragma optimization_level 1 BUILDSTDERR: BUILDSTDERR: Set_Allocate_Atom2CPU.c: In function 'Allocation_Atoms_3D': BUILDSTDERR: Set_Allocate_Atom2CPU.c:53:27: warning: unused variable 'n0' [-Wunused-variable] BUILDSTDERR: int m,i,j,k,k0,Na,np,ID,n0; BUILDSTDERR: ^~ BUILDSTDERR: Set_Allocate_Atom2CPU.c: At top level: BUILDSTDERR: Set_Allocate_Atom2CPU.c:531: warning: ignoring #pragma optimization_level [-Wunknown-pragmas] BUILDSTDERR: #pragma optimization_level 1 BUILDSTDERR: BUILDSTDERR: In file included from Set_Allocate_Atom2CPU.c:17: BUILDSTDERR: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined BUILDSTDERR: inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); BUILDSTDERR: ^~~~~~~~~~~~~~~~ BUILDSTDERR: Set_Allocate_Atom2CPU.c:20:13: warning: 'Output_Atom2CPU' declared 'static' but never defined [-Wunused-function] BUILDSTDERR: static void Output_Atom2CPU(); BUILDSTDERR: ^~~~~~~~~~~~~~~ BUILDSTDERR: In file included from Set_Allocate_Atom2CPU.c:17: BUILDSTDERR: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] BUILDSTDERR: static int NBLK=128; BUILDSTDERR: ^~~~ BUILDSTDERR: In file included from Set_Allocate_Atom2CPU.c:17: BUILDSTDERR: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] BUILDSTDERR: static int fundamentalNum[4]={2,3,5,7}; BUILDSTDERR: ^~~~~~~~~~~~~~ BUILDSTDERR: openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] BUILDSTDERR: static int NfundamentalNum=4; BUILDSTDERR: ^~~~~~~~~~~~~~~ BUILDSTDERR: openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] BUILDSTDERR: static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ BUILDSTDERR: ^~~~~~~~~~~~~~ BUILDSTDERR: Cutoff.c: In function 'factorize': BUILDSTDERR: Cutoff.c:95:7: warning: unused variable 'a' [-Wunused-variable] BUILDSTDERR: int a,b; BUILDSTDERR: ^ BUILDSTDERR: In file included from Cutoff.c:4: BUILDSTDERR: Cutoff.c: At top level: BUILDSTDERR: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined BUILDSTDERR: inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); BUILDSTDERR: ^~~~~~~~~~~~~~~~ BUILDSTDERR: In file included from Cutoff.c:4: BUILDSTDERR: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] BUILDSTDERR: static int NBLK=128; BUILDSTDERR: ^~~~ BUILDSTDERR: In file included from Cutoff.c:4: BUILDSTDERR: openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] BUILDSTDERR: static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ BUILDSTDERR: ^~~~~~~~~~~~~~ BUILDSTDERR: Set_Allocate_Atom2CPU.c: In function 'Set_Allocate_Atom2CPU': BUILDSTDERR: Set_Allocate_Atom2CPU.c:269:17: warning: 'k0' may be used uninitialized in this function [-Wmaybe-uninitialized] BUILDSTDERR: if ( (((k0+1)\n");fflush(stdout); BUILDSTDERR: ^~ BUILDSTDERR: TRAN_RestartFile.c:141:52: note: ...this statement, but the latter is misleadingly indented as if it were guarded by the 'if' BUILDSTDERR: if (myid==Host_ID) printf("\n");fflush(stdout); BUILDSTDERR: ^~~~~~ BUILDSTDERR: TRAN_RestartFile.c:136:21: warning: unused variable 'ID' [-Wunused-variable] BUILDSTDERR: int numprocs,myid,ID; BUILDSTDERR: ^~ BUILDSTDERR: TRAN_RestartFile.c:133:13: warning: unused variable 'size' [-Wunused-variable] BUILDSTDERR: int size1,size; BUILDSTDERR: ^~~~ BUILDSTDERR: TRAN_RestartFile.c:130:18: warning: unused variable 'i2_vec' [-Wunused-variable] BUILDSTDERR: int i_vec[100],i2_vec[2]; BUILDSTDERR: ^~~~~~ BUILDSTDERR: TRAN_RestartFile.c: In function 'TRAN_RestartFile': BUILDSTDERR: TRAN_RestartFile.c:525:21: warning: unused variable 'ID' [-Wunused-variable] BUILDSTDERR: int numprocs,myid,ID; BUILDSTDERR: ^~ BUILDSTDERR: TRAN_RestartFile.c: In function 'TRAN_Input_HKS': BUILDSTDERR: TRAN_RestartFile.c:156:3: warning: ignoring return value of 'fread', declared with attribute warn_unused_result [-Wunused-result] BUILDSTDERR: fread(i_vec,sizeof(int),2,fp); BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: TRAN_RestartFile.c:160:3: warning: ignoring return value of 'fread', declared with attribute warn_unused_result [-Wunused-result] BUILDSTDERR: fread(i_vec,sizeof(int),12,fp); BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: TRAN_RestartFile.c:198:3: warning: ignoring return value of 'fread', declared with attribute warn_unused_result [-Wunused-result] BUILDSTDERR: fread(d_vec,sizeof(double),19+3+3*atomnum_t+1,fp); BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: TRAN_RestartFile.c:243:3: warning: ignoring return value of 'fread', declared with attribute warn_unused_result [-Wunused-result] BUILDSTDERR: fread(WhatSpecies_t, sizeof(int), atomnum_t+1, fp); BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: TRAN_RestartFile.c:246:3: warning: ignoring return value of 'fread', declared with attribute warn_unused_result [-Wunused-result] BUILDSTDERR: fread(Spe_Total_CNO_t, sizeof(int), SpeciesNum_t, fp); BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: TRAN_RestartFile.c:249:3: warning: ignoring return value of 'fread', declared with attribute warn_unused_result [-Wunused-result] BUILDSTDERR: fread(Spe_Total_NO_t,sizeof(int),SpeciesNum_t,fp); BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: TRAN_RestartFile.c:252:3: warning: ignoring return value of 'fread', declared with attribute warn_unused_result [-Wunused-result] BUILDSTDERR: fread(FNAN_t,sizeof(int),atomnum_t+1,fp); BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: TRAN_RestartFile.c:258:5: warning: ignoring return value of 'fread', declared with attribute warn_unused_result [-Wunused-result] BUILDSTDERR: fread(natn_t[i],sizeof(int),size1,fp); BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: TRAN_RestartFile.c:264:5: warning: ignoring return value of 'fread', declared with attribute warn_unused_result [-Wunused-result] BUILDSTDERR: fread(ncn_t[i],sizeof(int),size1,fp); BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: TRAN_RestartFile.c:284:3: warning: ignoring return value of 'fread', declared with attribute warn_unused_result [-Wunused-result] BUILDSTDERR: fread(ia_vec,sizeof(int),size1,fp); BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: TRAN_RestartFile.c:331:11: warning: ignoring return value of 'fread', declared with attribute warn_unused_result [-Wunused-result] BUILDSTDERR: fread(OLP_t[k][Mc_AN][h_AN][i],sizeof(double),tno1,fp); BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: TRAN_RestartFile.c:397:11: warning: ignoring return value of 'fread', declared with attribute warn_unused_result [-Wunused-result] BUILDSTDERR: fread(H_t[k][Mc_AN][h_AN][i],sizeof(double),tno1,fp); BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: TRAN_RestartFile.c:437:11: warning: ignoring return value of 'fread', declared with attribute warn_unused_result [-Wunused-result] BUILDSTDERR: fread(iHNL_t[k][Mc_AN][h_AN][i],sizeof(double),tno1,fp); BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: TRAN_RestartFile.c:479:13: warning: ignoring return value of 'fread', declared with attribute warn_unused_result [-Wunused-result] BUILDSTDERR: fread(DM_t[m][k][Mc_AN][h_AN][i],sizeof(double),tno1,fp); BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: TRAN_RestartFile.c:488:3: warning: ignoring return value of 'fread', declared with attribute warn_unused_result [-Wunused-result] BUILDSTDERR: fread(dDen_Grid_t, sizeof(double), N,fp); BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: TRAN_RestartFile.c:493:3: warning: ignoring return value of 'fread', declared with attribute warn_unused_result [-Wunused-result] BUILDSTDERR: fread(dVHart_Grid_t,sizeof(double), N,fp); BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -Dnosse -fopenmp -I./liberi-091216/source -c TRAN_Calc_CentGreen.c BUILDSTDERR: Generate_Wannier.c: In function 'Output_WF_Spread': BUILDSTDERR: Generate_Wannier.c:7940:18: warning: '%s' directive writing up to 499 bytes into a region of size 300 [-Wformat-overflow=] BUILDSTDERR: sprintf(fname,"%s%s.wfinfo",filepath,filename); BUILDSTDERR: ^~ ~~~~~~~~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from Generate_Wannier.c:13: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 8 and 1006 bytes into a destination of size 300 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -Dnosse -fopenmp -I./liberi-091216/source -c TRAN_Input_std.c BUILDSTDERR: TRAN_Input_std.c: In function 'TRAN_Input_std': BUILDSTDERR: TRAN_Input_std.c:43:8: warning: unused variable 'buf' [-Wunused-variable] BUILDSTDERR: char buf[MAXBUF]; BUILDSTDERR: ^~~ BUILDSTDERR: TRAN_Input_std.c:38:9: warning: unused variable 'fp' [-Wunused-variable] BUILDSTDERR: FILE *fp; BUILDSTDERR: ^~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -Dnosse -fopenmp -I./liberi-091216/source -c TRAN_Set_CentOverlap.c BUILDSTDERR: Generate_Wannier.c: In function 'Wannier_Interpolation': BUILDSTDERR: Generate_Wannier.c:9051:20: warning: '%s' directive writing up to 499 bytes into a region of size 300 [-Wformat-overflow=] BUILDSTDERR: sprintf(fname,"%s%s.HWR",filepath,filename); BUILDSTDERR: ^~ ~~~~~~~~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from Generate_Wannier.c:13: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 5 and 1003 bytes into a destination of size 300 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: Generate_Wannier.c:9170:20: warning: '%s' directive writing up to 499 bytes into a region of size 300 [-Wformat-overflow=] BUILDSTDERR: sprintf(fname,"%s%s.Wannier_Band",filepath,filename); BUILDSTDERR: ^~ ~~~~~~~~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from Generate_Wannier.c:13: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 14 and 1012 bytes into a destination of size 300 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: TRAN_Set_CentOverlap.c: In function 'TRAN_Set_CentOverlap': BUILDSTDERR: TRAN_Set_CentOverlap.c:115:19: warning: unused variable 'h0' [-Wunused-variable] BUILDSTDERR: double tmp,s0,h0; BUILDSTDERR: ^~ BUILDSTDERR: TRAN_Set_CentOverlap.c:115:16: warning: unused variable 's0' [-Wunused-variable] BUILDSTDERR: double tmp,s0,h0; BUILDSTDERR: ^~ BUILDSTDERR: TRAN_Set_CentOverlap.c:115:12: warning: unused variable 'tmp' [-Wunused-variable] BUILDSTDERR: double tmp,s0,h0; BUILDSTDERR: ^~~ BUILDSTDERR: TRAN_Set_CentOverlap.c:110:9: warning: unused variable 'MA_AN' [-Wunused-variable] BUILDSTDERR: int MA_AN,GA_AN, wanA, tnoA, Anum; BUILDSTDERR: ^~~~~ BUILDSTDERR: TRAN_Set_CentOverlap.c:184:11: warning: unused variable 'MA_AN' [-Wunused-variable] BUILDSTDERR: int MA_AN, GA_AN, wanA, tnoA, Anum; BUILDSTDERR: ^~~~~ BUILDSTDERR: TRAN_Set_CentOverlap.c:234:11: warning: unused variable 'MA_AN' [-Wunused-variable] BUILDSTDERR: int MA_AN, GA_AN, wanA, tnoA, Anum; BUILDSTDERR: ^~~~~ BUILDSTDERR: TRAN_Set_CentOverlap.c:287:11: warning: unused variable 'MA_AN' [-Wunused-variable] BUILDSTDERR: int MA_AN, GA_AN, wanA, tnoA, Anum, GA_AN_e, Anum_e; BUILDSTDERR: ^~~~~ BUILDSTDERR: TRAN_Set_CentOverlap.c:332:11: warning: unused variable 'MA_AN' [-Wunused-variable] BUILDSTDERR: int MA_AN, GA_AN, wanA, tnoA, Anum, GA_AN_e, Anum_e; BUILDSTDERR: ^~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -Dnosse -fopenmp -I./liberi-091216/source -c TRAN_Calc_CentGreenLesser.c BUILDSTDERR: TRAN_Calc_CentGreenLesser.c: In function 'TRAN_Calc_CentGreenLesser': BUILDSTDERR: TRAN_Calc_CentGreenLesser.c:57:7: warning: unused variable 'side' [-Wunused-variable] BUILDSTDERR: int side; BUILDSTDERR: ^~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -Dnosse -fopenmp -I./liberi-091216/source -c TRAN_Input_std_Atoms.c BUILDSTDERR: TRAN_Input_std_Atoms.c: In function 'TRAN_Input_std_Atoms': BUILDSTDERR: TRAN_Input_std_Atoms.c:114:7: warning: suggest parentheses around assignment used as truth value [-Wparentheses] BUILDSTDERR: if (fp=input_find("' or provide a declaration of 'memset' BUILDSTDERR: DFTD3vdW_init.c:23:1: BUILDSTDERR: +#include BUILDSTDERR: BUILDSTDERR: DFTD3vdW_init.c:33502:3: BUILDSTDERR: memset( maxcn_dftD, -1, sizeof( maxcn_dftD) ); BUILDSTDERR: ^~~~~~ BUILDSTDERR: DFTD3vdW_init.c:33502:33: warning: argument to 'sizeof' in 'memset' call is the same expression as the destination; did you mean to dereference it? [-Wsizeof-pointer-memaccess] BUILDSTDERR: memset( maxcn_dftD, -1, sizeof( maxcn_dftD) ); BUILDSTDERR: ^ BUILDSTDERR: DFTD3vdW_init.c:33503:34: warning: argument to 'sizeof' in 'memset' call is the same expression as the destination; did you mean to dereference it? [-Wsizeof-pointer-memaccess] BUILDSTDERR: memset( rcov_dftD, -1.0, sizeof( rcov_dftD) ); BUILDSTDERR: ^ BUILDSTDERR: DFTD3vdW_init.c:33504:34: warning: argument to 'sizeof' in 'memset' call is the same expression as the destination; did you mean to dereference it? [-Wsizeof-pointer-memaccess] BUILDSTDERR: memset( r2r4_dftD, -1.0, sizeof( r2r4_dftD) ); BUILDSTDERR: ^ BUILDSTDERR: DFTD3vdW_init.c:33666:5: warning: this 'if' clause does not guard... [-Wmisleading-indentation] BUILDSTDERR: if(DFTD3_damp_dftD==1)printf(" alp6=%f, alp8=%f, sr6=%f\n",alp6_dftD,alp8_dftD,sr6_dftD);fflush(stdout); BUILDSTDERR: ^~ BUILDSTDERR: DFTD3vdW_init.c:33666:109: note: ...this statement, but the latter is misleadingly indented as if it were guarded by the 'if' BUILDSTDERR: if(DFTD3_damp_dftD==1)printf(" alp6=%f, alp8=%f, sr6=%f\n",alp6_dftD,alp8_dftD,sr6_dftD);fflush(stdout); BUILDSTDERR: ^~~~~~ BUILDSTDERR: DFTD3vdW_init.c:33667:5: warning: this 'if' clause does not guard... [-Wmisleading-indentation] BUILDSTDERR: if(DFTD3_damp_dftD==2)printf(" a1=%f, a2=%f\n",a1_dftD,a2_dftD);fflush(stdout); BUILDSTDERR: ^~ BUILDSTDERR: DFTD3vdW_init.c:33667:84: note: ...this statement, but the latter is misleadingly indented as if it were guarded by the 'if' BUILDSTDERR: if(DFTD3_damp_dftD==2)printf(" a1=%f, a2=%f\n",a1_dftD,a2_dftD);fflush(stdout); BUILDSTDERR: ^~~~~~ BUILDSTDERR: DFTD3vdW_init.c:35:13: warning: unused variable 'l' [-Wunused-variable] BUILDSTDERR: int i,j,k,l,iZ,jZ; BUILDSTDERR: ^ BUILDSTDERR: DFTD3vdW_init.c:34:19: warning: unused variable 'templen' [-Wunused-variable] BUILDSTDERR: double maxlentv,templen; BUILDSTDERR: ^~~~~~~ BUILDSTDERR: DFTD3vdW_init.c:34:10: warning: unused variable 'maxlentv' [-Wunused-variable] BUILDSTDERR: double maxlentv,templen; BUILDSTDERR: ^~~~~~~~ BUILDSTDERR: In file included from DFTD3vdW_init.c:20: BUILDSTDERR: DFTD3vdW_init.c: At top level: BUILDSTDERR: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined BUILDSTDERR: inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); BUILDSTDERR: ^~~~~~~~~~~~~~~~ BUILDSTDERR: neb.c: In function 'Update_Coordinates': BUILDSTDERR: neb.c:1661:24: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] BUILDSTDERR: sprintf(fileOPT,"%s%s.neb.opt",filepath,system_name); BUILDSTDERR: ^~ ~~~~~~~~~~~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from neb.c:16: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 9 and 1007 bytes into a destination of size 500 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: neb.c:1694:22: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] BUILDSTDERR: sprintf(fileE,"%s%s.neb.ene",filepath,system_name); BUILDSTDERR: ^~ ~~~~~~~~~~~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from neb.c:16: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 9 and 1007 bytes into a destination of size 500 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: In file included from DFTD3vdW_init.c:20: BUILDSTDERR: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] BUILDSTDERR: static int NBLK=128; BUILDSTDERR: ^~~~ BUILDSTDERR: In file included from DFTD3vdW_init.c:20: BUILDSTDERR: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] BUILDSTDERR: static int fundamentalNum[4]={2,3,5,7}; BUILDSTDERR: ^~~~~~~~~~~~~~ BUILDSTDERR: openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] BUILDSTDERR: static int NfundamentalNum=4; BUILDSTDERR: ^~~~~~~~~~~~~~~ BUILDSTDERR: openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] BUILDSTDERR: static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ BUILDSTDERR: ^~~~~~~~~~~~~~ BUILDSTDERR: neb.c: In function 'neb': BUILDSTDERR: neb.c:947:30: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] BUILDSTDERR: sprintf(file_neb_utot,"%s%s_0_rst/%s.neb.utot",filepath,system_name,system_name); BUILDSTDERR: ^~ ~~~~~~~~~~~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from neb.c:16: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 17 and 1514 bytes into a destination of size 500 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: neb.c:1000:21: warning: '%i' directive writing between 1 and 11 bytes into a region of size between 0 and 499 [-Wformat-overflow=] BUILDSTDERR: sprintf(fname1,"%s_%i",fname_original,index_images); BUILDSTDERR: ^~ BUILDSTDERR: neb.c:1000:17: note: directive argument in the range [-2147483647, 2147483647] BUILDSTDERR: sprintf(fname1,"%s_%i",fname_original,index_images); BUILDSTDERR: ^~~~~~~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from neb.c:16: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 512 bytes into a destination of size 500 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: neb.c:981:23: warning: '%i' directive writing between 1 and 11 bytes into a region of size between 0 and 499 [-Wformat-overflow=] BUILDSTDERR: sprintf(fname1,"%s_%i",fname_original,index_images); BUILDSTDERR: ^~ BUILDSTDERR: neb.c:981:19: note: directive argument in the range [-2147483647, 2147483647] BUILDSTDERR: sprintf(fname1,"%s_%i",fname_original,index_images); BUILDSTDERR: ^~~~~~~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from neb.c:16: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 512 bytes into a destination of size 500 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: neb.c:981:23: warning: '%i' directive writing 1 byte into a region of size between 0 and 499 [-Wformat-overflow=] BUILDSTDERR: sprintf(fname1,"%s_%i",fname_original,index_images); BUILDSTDERR: ^~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from neb.c:16: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 502 bytes into a destination of size 500 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: neb.c:1044:27: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] BUILDSTDERR: sprintf(file_neb_utot,"%s%s_0_rst/%s.neb.utot",filepath,system_name,system_name); BUILDSTDERR: ^~ ~~~~~~~~~~~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from neb.c:16: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 17 and 1514 bytes into a destination of size 500 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: neb.c:1105:23: warning: '%i' directive writing between 1 and 11 bytes into a region of size between 0 and 499 [-Wformat-overflow=] BUILDSTDERR: sprintf(fname1,"%s_%i",fname_original,myworld3+1+(h-1)*PN); BUILDSTDERR: ^~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from neb.c:16: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 512 bytes into a destination of size 500 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: neb.c:1108:23: warning: '%i' directive writing between 1 and 11 bytes into a region of size between 0 and 499 [-Wformat-overflow=] BUILDSTDERR: sprintf(fname1,"%s_%i",fname_original,myworld1+1+(h-1)*PN); BUILDSTDERR: ^~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from neb.c:16: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 512 bytes into a destination of size 500 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: neb.c:575:32: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] BUILDSTDERR: sprintf(file_neb_utot,"%s%s_0_rst/%s.neb.utot",filepath,system_name,system_name); BUILDSTDERR: ^~ ~~~~~~~~~~~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from neb.c:16: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 17 and 1514 bytes into a destination of size 500 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: neb.c:607:23: warning: '%i' directive writing between 1 and 11 bytes into a region of size between 0 and 499 [-Wformat-overflow=] BUILDSTDERR: sprintf(fname1,"%s_%i",fname_original,index_images); BUILDSTDERR: ^~ BUILDSTDERR: neb.c:607:19: note: directive argument in the range [-2147483647, 2147483647] BUILDSTDERR: sprintf(fname1,"%s_%i",fname_original,index_images); BUILDSTDERR: ^~~~~~~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from neb.c:16: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 512 bytes into a destination of size 500 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: neb.c:651:36: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] BUILDSTDERR: sprintf(file_neb_utot,"%s%s_0_rst/%s.neb.utot",filepath,system_name,system_name); BUILDSTDERR: ^~ ~~~~~~~~~~~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from neb.c:16: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 17 and 1514 bytes into a destination of size 500 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: neb.c:708:25: warning: '%i' directive writing between 1 and 11 bytes into a region of size between 0 and 499 [-Wformat-overflow=] BUILDSTDERR: sprintf(fname1,"%s_%i",fname_original,myworld3+1+(h-1)*numprocs); BUILDSTDERR: ^~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from neb.c:16: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 512 bytes into a destination of size 500 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: neb.c:711:25: warning: '%i' directive writing between 1 and 11 bytes into a region of size between 0 and 499 [-Wformat-overflow=] BUILDSTDERR: sprintf(fname1,"%s_%i",fname_original,myworld1+1+(h-1)*numprocs); BUILDSTDERR: ^~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from neb.c:16: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 512 bytes into a destination of size 500 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: neb.c:238:32: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] BUILDSTDERR: sprintf(file_neb_utot,"%s%s_0_rst/%s.neb.utot",filepath,system_name,system_name); BUILDSTDERR: ^~ ~~~~~~~~~~~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from neb.c:16: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 17 and 1514 bytes into a destination of size 500 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: neb.c:270:23: warning: '%i' directive writing between 1 and 11 bytes into a region of size between 0 and 499 [-Wformat-overflow=] BUILDSTDERR: sprintf(fname1,"%s_%i",fname_original,index_images); BUILDSTDERR: ^~ BUILDSTDERR: neb.c:270:19: note: directive argument in the range [-2147483647, 2147483647] BUILDSTDERR: sprintf(fname1,"%s_%i",fname_original,index_images); BUILDSTDERR: ^~~~~~~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from neb.c:16: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 512 bytes into a destination of size 500 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: neb.c:238:32: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] BUILDSTDERR: sprintf(file_neb_utot,"%s%s_0_rst/%s.neb.utot",filepath,system_name,system_name); BUILDSTDERR: ^~ ~~~~~~~~~~~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from neb.c:16: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 17 and 1514 bytes into a destination of size 500 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: neb.c:316:23: warning: '%i' directive writing 1 byte into a region of size between 0 and 499 [-Wformat-overflow=] BUILDSTDERR: sprintf(fname1,"%s_%i",fname_original,index_images); BUILDSTDERR: ^~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from neb.c:16: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 502 bytes into a destination of size 500 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: neb.c:323:23: warning: '%i' directive writing between 1 and 11 bytes into a region of size between 0 and 499 [-Wformat-overflow=] BUILDSTDERR: sprintf(fname1,"%s_%i",fname_original,index_images); BUILDSTDERR: ^~ BUILDSTDERR: neb.c:323:19: note: directive argument in the range [-2147483647, 2147483647] BUILDSTDERR: sprintf(fname1,"%s_%i",fname_original,index_images); BUILDSTDERR: ^~~~~~~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from neb.c:16: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 512 bytes into a destination of size 500 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: neb.c:333:36: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] BUILDSTDERR: sprintf(file_neb_utot,"%s%s_0_rst/%s.neb.utot",filepath,system_name,system_name); BUILDSTDERR: ^~ ~~~~~~~~~~~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from neb.c:16: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 17 and 1514 bytes into a destination of size 500 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: neb.c:432:25: warning: '%i' directive writing between 1 and 11 bytes into a region of size between 0 and 499 [-Wformat-overflow=] BUILDSTDERR: sprintf(fname1,"%s_%i",fname_original,p); BUILDSTDERR: ^~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from neb.c:16: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 512 bytes into a destination of size 500 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: neb.c:370:23: warning: '%i' directive writing between 1 and 11 bytes into a region of size between 0 and 499 [-Wformat-overflow=] BUILDSTDERR: sprintf(fname1,"%s_%i",fname_original,myworld1+1); BUILDSTDERR: ^~ BUILDSTDERR: neb.c:370:19: note: directive argument in the range [-2147483647, 2147483647] BUILDSTDERR: sprintf(fname1,"%s_%i",fname_original,myworld1+1); BUILDSTDERR: ^~~~~~~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from neb.c:16: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 512 bytes into a destination of size 500 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: neb.c:1115:29: warning: 'MPI_CommWD3' may be used uninitialized in this function [-Wmaybe-uninitialized] BUILDSTDERR: neb_run( argv,MPI_CommWD3[myworld3],myworld3+1+(h-1)*PN,neb_atom_coordinates, BUILDSTDERR: ^ BUILDSTDERR: neb.c:1251:7: warning: 'Comm_WOrld_StartID3' may be used uninitialized in this function [-Wmaybe-uninitialized] BUILDSTDERR: free(Comm_WOrld_StartID3); BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: neb.c:1252:7: warning: 'NPROCS_WD3' may be used uninitialized in this function [-Wmaybe-uninitialized] BUILDSTDERR: free(NPROCS_WD3); BUILDSTDERR: ^~~~~~~~~~~~~~~~ BUILDSTDERR: neb.c:1253:7: warning: 'Comm_World3' may be used uninitialized in this function [-Wmaybe-uninitialized] BUILDSTDERR: free(Comm_World3); BUILDSTDERR: ^~~~~~~~~~~~~~~~~ BUILDSTDERR: neb.c:1254:7: warning: 'NPROCS_ID3' may be used uninitialized in this function [-Wmaybe-uninitialized] BUILDSTDERR: free(NPROCS_ID3); BUILDSTDERR: ^~~~~~~~~~~~~~~~ BUILDSTDERR: neb.c:984:29: warning: 'MPI_CommWD2' may be used uninitialized in this function [-Wmaybe-uninitialized] BUILDSTDERR: neb_run( argv,MPI_CommWD2[myworld2],index_images,neb_atom_coordinates, BUILDSTDERR: ^ BUILDSTDERR: neb.c:1240:5: warning: 'Comm_World_StartID2' may be used uninitialized in this function [-Wmaybe-uninitialized] BUILDSTDERR: free(Comm_World_StartID2); BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: neb.c:1241:5: warning: 'NPROCS_WD2' may be used uninitialized in this function [-Wmaybe-uninitialized] BUILDSTDERR: free(NPROCS_WD2); BUILDSTDERR: ^~~~~~~~~~~~~~~~ BUILDSTDERR: neb.c:1023:19: warning: 'Comm_World2' may be used uninitialized in this function [-Wmaybe-uninitialized] BUILDSTDERR: if (Comm_World2[i]==1){ BUILDSTDERR: ~~~~~~~~~~~^~~ BUILDSTDERR: neb.c:1243:5: warning: 'NPROCS_ID2' may be used uninitialized in this function [-Wmaybe-uninitialized] BUILDSTDERR: free(NPROCS_ID2); BUILDSTDERR: ^~~~~~~~~~~~~~~~ BUILDSTDERR: neb.c:473:2: warning: 'MPI_CommWD1' may be used uninitialized in this function [-Wmaybe-uninitialized] BUILDSTDERR: MPI_Comm_free(&MPI_CommWD1[myworld1]); BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: neb.c:475:2: warning: 'Comm_World_StartID1' may be used uninitialized in this function [-Wmaybe-uninitialized] BUILDSTDERR: free(Comm_World_StartID1); BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: neb.c:476:2: warning: 'NPROCS_WD1' may be used uninitialized in this function [-Wmaybe-uninitialized] BUILDSTDERR: free(NPROCS_WD1); BUILDSTDERR: ^~~~~~~~~~~~~~~~ BUILDSTDERR: neb.c:477:2: warning: 'Comm_World1' may be used uninitialized in this function [-Wmaybe-uninitialized] BUILDSTDERR: free(Comm_World1); BUILDSTDERR: ^~~~~~~~~~~~~~~~~ BUILDSTDERR: neb.c:478:2: warning: 'NPROCS_ID1' may be used uninitialized in this function [-Wmaybe-uninitialized] BUILDSTDERR: free(NPROCS_ID1); BUILDSTDERR: ^~~~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -Dnosse -fopenmp -I./liberi-091216/source -c neb_run.c BUILDSTDERR: In file included from neb_run.c:21: BUILDSTDERR: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined BUILDSTDERR: inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); BUILDSTDERR: ^~~~~~~~~~~~~~~~ BUILDSTDERR: In file included from neb_run.c:21: BUILDSTDERR: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] BUILDSTDERR: static int NBLK=128; BUILDSTDERR: ^~~~ BUILDSTDERR: In file included from neb_run.c:21: BUILDSTDERR: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] BUILDSTDERR: static int fundamentalNum[4]={2,3,5,7}; BUILDSTDERR: ^~~~~~~~~~~~~~ BUILDSTDERR: openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] BUILDSTDERR: static int NfundamentalNum=4; BUILDSTDERR: ^~~~~~~~~~~~~~~ BUILDSTDERR: openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] BUILDSTDERR: static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ BUILDSTDERR: ^~~~~~~~~~~~~~ BUILDSTDERR: neb_run.c: In function 'neb_run': BUILDSTDERR: neb_run.c:73:25: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] BUILDSTDERR: sprintf(fileMemory,"%s%s.memory%i",filepath,filename,myid); BUILDSTDERR: ^~ ~~~~~~~~ BUILDSTDERR: In file included from /usr/include/stdio.h:873, BUILDSTDERR: from neb_run.c:12: BUILDSTDERR: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 9 and 1017 bytes into a destination of size 500 BUILDSTDERR: return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: __bos (__s), __fmt, __va_arg_pack ()); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -Dnosse -fopenmp -I./liberi-091216/source -c neb_check.c BUILDSTDERR: In file included from neb_check.c:19: BUILDSTDERR: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined BUILDSTDERR: inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); BUILDSTDERR: ^~~~~~~~~~~~~~~~ BUILDSTDERR: In file included from neb_check.c:19: BUILDSTDERR: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] BUILDSTDERR: static int NBLK=128; BUILDSTDERR: ^~~~ BUILDSTDERR: In file included from neb_check.c:19: BUILDSTDERR: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] BUILDSTDERR: static int fundamentalNum[4]={2,3,5,7}; BUILDSTDERR: ^~~~~~~~~~~~~~ BUILDSTDERR: openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] BUILDSTDERR: static int NfundamentalNum=4; BUILDSTDERR: ^~~~~~~~~~~~~~~ BUILDSTDERR: openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] BUILDSTDERR: static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ BUILDSTDERR: ^~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -Dnosse -fopenmp -I./liberi-091216/source -c cellopt.c BUILDSTDERR: cellopt.c: In function 'cellopt': BUILDSTDERR: cellopt.c:32:7: warning: unused variable 'i_vec' [-Wunused-variable] BUILDSTDERR: int i_vec[40]; BUILDSTDERR: ^~~~~ BUILDSTDERR: cellopt.c:31:9: warning: unused variable 's_vec' [-Wunused-variable] BUILDSTDERR: char *s_vec[40]; BUILDSTDERR: ^~~~~ BUILDSTDERR: cellopt.c:30:11: warning: unused variable 'flag' [-Wunused-variable] BUILDSTDERR: int i,j,flag; BUILDSTDERR: ^~~~ BUILDSTDERR: cellopt.c:30:9: warning: unused variable 'j' [-Wunused-variable] BUILDSTDERR: int i,j,flag; BUILDSTDERR: ^ BUILDSTDERR: cellopt.c:30:7: warning: unused variable 'i' [-Wunused-variable] BUILDSTDERR: int i,j,flag; BUILDSTDERR: ^ BUILDSTDERR: cellopt.c: In function 'CellCub': BUILDSTDERR: cellopt.c:55:15: warning: unused variable 'fileDRC' [-Wunused-variable] BUILDSTDERR: static char fileDRC[YOUSO10] = ".md"; BUILDSTDERR: ^~~~~~~ BUILDSTDERR: cellopt.c:54:15: warning: unused variable 'fileE' [-Wunused-variable] BUILDSTDERR: static char fileE[YOUSO10] = ".ene"; BUILDSTDERR: ^~~~~ BUILDSTDERR: cellopt.c:52:20: warning: variable 'Cell_Volume0' set but not used [-Wunused-but-set-variable] BUILDSTDERR: double tv0[4][4],Cell_Volume0; BUILDSTDERR: ^~~~~~~~~~~~ BUILDSTDERR: cellopt.c:49:48: warning: unused variable 'v1' [-Wunused-variable] BUILDSTDERR: double *a,*b,len,len0,gf,gf0,gf1,v_step,v,v0,v1; BUILDSTDERR: ^~ BUILDSTDERR: cellopt.c:49:45: warning: unused variable 'v0' [-Wunused-variable] BUILDSTDERR: double *a,*b,len,len0,gf,gf0,gf1,v_step,v,v0,v1; BUILDSTDERR: ^~ BUILDSTDERR: cellopt.c:49:36: warning: unused variable 'v_step' [-Wunused-variable] BUILDSTDERR: double *a,*b,len,len0,gf,gf0,gf1,v_step,v,v0,v1; BUILDSTDERR: ^~~~~~ BUILDSTDERR: cellopt.c:49:32: warning: unused variable 'gf1' [-Wunused-variable] BUILDSTDERR: double *a,*b,len,len0,gf,gf0,gf1,v_step,v,v0,v1; BUILDSTDERR: ^~~ BUILDSTDERR: cellopt.c:49:28: warning: unused variable 'gf0' [-Wunused-variable] BUILDSTDERR: double *a,*b,len,len0,gf,gf0,gf1,v_step,v,v0,v1; BUILDSTDERR: ^~~ BUILDSTDERR: cellopt.c:47:21: warning: unused variable 'ID' [-Wunused-variable] BUILDSTDERR: int myid,numprocs,ID; BUILDSTDERR: ^~ BUILDSTDERR: cellopt.c:44:24: warning: unused variable 'po' [-Wunused-variable] BUILDSTDERR: int i,j,I,INFO,Gc_AN,po; BUILDSTDERR: ^~ BUILDSTDERR: cellopt.c: In function 'CellTet': BUILDSTDERR: cellopt.c:257:15: warning: unused variable 'fileDRC' [-Wunused-variable] BUILDSTDERR: static char fileDRC[YOUSO10] = ".md"; BUILDSTDERR: ^~~~~~~ BUILDSTDERR: cellopt.c:256:15: warning: unused variable 'fileE' [-Wunused-variable] BUILDSTDERR: static char fileE[YOUSO10] = ".ene"; BUILDSTDERR: ^~~~~ BUILDSTDERR: cellopt.c:254:20: warning: variable 'Cell_Volume0' set but not used [-Wunused-but-set-variable] BUILDSTDERR: double tv0[4][4],Cell_Volume0; BUILDSTDERR: ^~~~~~~~~~~~ BUILDSTDERR: cellopt.c:252:48: warning: unused variable 'v1' [-Wunused-variable] BUILDSTDERR: double *a,*b,len,len0,gf,gf0,gf1,v_step,v,v0,v1; BUILDSTDERR: ^~ BUILDSTDERR: cellopt.c:252:45: warning: unused variable 'v0' [-Wunused-variable] BUILDSTDERR: double *a,*b,len,len0,gf,gf0,gf1,v_step,v,v0,v1; BUILDSTDERR: ^~ BUILDSTDERR: cellopt.c:252:43: warning: unused variable 'v' [-Wunused-variable] BUILDSTDERR: double *a,*b,len,len0,gf,gf0,gf1,v_step,v,v0,v1; BUILDSTDERR: ^ BUILDSTDERR: cellopt.c:252:36: warning: unused variable 'v_step' [-Wunused-variable] BUILDSTDERR: double *a,*b,len,len0,gf,gf0,gf1,v_step,v,v0,v1; BUILDSTDERR: ^~~~~~ BUILDSTDERR: cellopt.c:252:32: warning: unused variable 'gf1' [-Wunused-variable] BUILDSTDERR: double *a,*b,len,len0,gf,gf0,gf1,v_step,v,v0,v1; BUILDSTDERR: ^~~ BUILDSTDERR: cellopt.c:252:28: warning: unused variable 'gf0' [-Wunused-variable] BUILDSTDERR: double *a,*b,len,len0,gf,gf0,gf1,v_step,v,v0,v1; BUILDSTDERR: ^~~ BUILDSTDERR: cellopt.c:252:25: warning: unused variable 'gf' [-Wunused-variable] BUILDSTDERR: double *a,*b,len,len0,gf,gf0,gf1,v_step,v,v0,v1; BUILDSTDERR: ^~ BUILDSTDERR: cellopt.c:252:16: warning: unused variable 'len' [-Wunused-variable] BUILDSTDERR: double *a,*b,len,len0,gf,gf0,gf1,v_step,v,v0,v1; BUILDSTDERR: ^~~ BUILDSTDERR: cellopt.c:249:21: warning: unused variable 'ID' [-Wunused-variable] BUILDSTDERR: int myid,numprocs,ID; BUILDSTDERR: ^~ BUILDSTDERR: cellopt.c:246:42: warning: unused variable 'po' [-Wunused-variable] BUILDSTDERR: int i,j,i1,i2,j1,j2,k1,k2,I,INFO,Gc_AN,po,Imin; BUILDSTDERR: ^~ BUILDSTDERR: In file included from cellopt.c:18: BUILDSTDERR: cellopt.c: At top level: BUILDSTDERR: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined BUILDSTDERR: inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); BUILDSTDERR: ^~~~~~~~~~~~~~~~ BUILDSTDERR: cellopt.c:256:15: warning: 'fileE' defined but not used [-Wunused-variable] BUILDSTDERR: static char fileE[YOUSO10] = ".ene"; BUILDSTDERR: ^~~~~ BUILDSTDERR: cellopt.c:257:15: warning: 'fileDRC' defined but not used [-Wunused-variable] BUILDSTDERR: static char fileDRC[YOUSO10] = ".md"; BUILDSTDERR: ^~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -Dnosse -fopenmp -I./liberi-091216/source -c TRAN_Allocate_NC.c BUILDSTDERR: cellopt.c:54:15: warning: 'fileE' defined but not used [-Wunused-variable] BUILDSTDERR: static char fileE[YOUSO10] = ".ene"; BUILDSTDERR: ^~~~~ BUILDSTDERR: cellopt.c:55:15: warning: 'fileDRC' defined but not used [-Wunused-variable] BUILDSTDERR: static char fileDRC[YOUSO10] = ".md"; BUILDSTDERR: ^~~~~~~ BUILDSTDERR: In file included from cellopt.c:18: BUILDSTDERR: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] BUILDSTDERR: static int NBLK=128; BUILDSTDERR: ^~~~ BUILDSTDERR: In file included from cellopt.c:18: BUILDSTDERR: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] BUILDSTDERR: static int fundamentalNum[4]={2,3,5,7}; BUILDSTDERR: ^~~~~~~~~~~~~~ BUILDSTDERR: openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] BUILDSTDERR: static int NfundamentalNum=4; BUILDSTDERR: ^~~~~~~~~~~~~~~ BUILDSTDERR: openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] BUILDSTDERR: static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ BUILDSTDERR: ^~~~~~~~~~~~~~ BUILDSTDERR: TRAN_Allocate_NC.c: In function 'TRAN_Allocate_Cregion_NC': BUILDSTDERR: TRAN_Allocate_NC.c:53:8: warning: unused variable 'MP' [-Wunused-variable] BUILDSTDERR: int *MP; /* dummy */ BUILDSTDERR: ^~ BUILDSTDERR: TRAN_Allocate_NC.c: In function 'TRAN_Allocate_Lead_Region_NC': BUILDSTDERR: TRAN_Allocate_NC.c:103:9: warning: unused variable 'k' [-Wunused-variable] BUILDSTDERR: int i,k,n2,iside,num[2]; BUILDSTDERR: ^ BUILDSTDERR: TRAN_Allocate_NC.c:102:8: warning: unused variable 'MP' [-Wunused-variable] BUILDSTDERR: int *MP; /* dummy */ BUILDSTDERR: ^~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -Dnosse -fopenmp -I./liberi-091216/source -c TRAN_DFT_NC.c BUILDSTDERR: TRAN_DFT_NC.c: In function 'TRAN_DFT_NC': BUILDSTDERR: TRAN_DFT_NC.c:173:24: warning: variable 'time5' set but not used [-Wunused-but-set-variable] BUILDSTDERR: double TStime,TEtime,time5; BUILDSTDERR: ^~~~~ BUILDSTDERR: TRAN_DFT_NC.c: In function 'TRAN_DFT_Original': BUILDSTDERR: TRAN_DFT_NC.c:571:18: warning: unused variable 'kRn' [-Wunused-variable] BUILDSTDERR: double co,si,kRn; BUILDSTDERR: ^~~ BUILDSTDERR: TRAN_DFT_NC.c:571:15: warning: unused variable 'si' [-Wunused-variable] BUILDSTDERR: double co,si,kRn; BUILDSTDERR: ^~ BUILDSTDERR: TRAN_DFT_NC.c:571:12: warning: unused variable 'co' [-Wunused-variable] BUILDSTDERR: double co,si,kRn; BUILDSTDERR: ^~ BUILDSTDERR: TRAN_DFT_NC.c:570:20: warning: unused variable 'Bnum' [-Wunused-variable] BUILDSTDERR: int itot0,Anum,Bnum; BUILDSTDERR: ^~~~ BUILDSTDERR: TRAN_DFT_NC.c:570:15: warning: variable 'Anum' set but not used [-Wunused-but-set-variable] BUILDSTDERR: int itot0,Anum,Bnum; BUILDSTDERR: ^~~~ BUILDSTDERR: TRAN_DFT_NC.c:265:24: warning: variable 'l3' set but not used [-Wunused-but-set-variable] BUILDSTDERR: int i2,i3,k_op,l1,l2,l3,RnB; BUILDSTDERR: ^~ BUILDSTDERR: TRAN_DFT_NC.c:265:21: warning: variable 'l2' set but not used [-Wunused-but-set-variable] BUILDSTDERR: int i2,i3,k_op,l1,l2,l3,RnB; BUILDSTDERR: ^~ BUILDSTDERR: TRAN_DFT_NC.c: In function 'TRAN_DFT_Kdependent': BUILDSTDERR: TRAN_DFT_NC.c:1126:9: warning: variable 'l1' set but not used [-Wunused-but-set-variable] BUILDSTDERR: int l1,l2,l3,RnB; BUILDSTDERR: ^~ BUILDSTDERR: TRAN_DFT_NC.c:918:11: warning: unused variable 'iw0' [-Wunused-variable] BUILDSTDERR: int Miw,iw0; BUILDSTDERR: ^~~ BUILDSTDERR: TRAN_DFT_NC.c:917:14: warning: unused variable 'ID' [-Wunused-variable] BUILDSTDERR: static int ID; BUILDSTDERR: ^~ BUILDSTDERR: TRAN_DFT_NC.c:913:7: warning: unused variable 'MA_AN' [-Wunused-variable] BUILDSTDERR: int MA_AN, GA_AN, wanA, tnoA, Anum; BUILDSTDERR: ^~~~~ BUILDSTDERR: TRAN_DFT_NC.c:912:17: warning: unused variable 'TEtime' [-Wunused-variable] BUILDSTDERR: double TStime,TEtime; BUILDSTDERR: ^~~~~~ BUILDSTDERR: TRAN_DFT_NC.c:912:10: warning: unused variable 'TStime' [-Wunused-variable] BUILDSTDERR: double TStime,TEtime; BUILDSTDERR: ^~~~~~ BUILDSTDERR: TRAN_DFT_NC.c:911:10: warning: unused variable 'dum' [-Wunused-variable] BUILDSTDERR: double dum; BUILDSTDERR: ^~~ BUILDSTDERR: TRAN_DFT_NC.c:903:19: warning: variable 'spinsize' set but not used [-Wunused-but-set-variable] BUILDSTDERR: int i,j,k,iside,spinsize; BUILDSTDERR: ^~~~~~~~ BUILDSTDERR: At top level: BUILDSTDERR: TRAN_DFT_NC.c:917:14: warning: 'ID' defined but not used [-Wunused-variable] BUILDSTDERR: static int ID; BUILDSTDERR: ^~ BUILDSTDERR: cellopt.c: In function 'CellTet': BUILDSTDERR: cellopt.c:537:9: warning: 'Imin' may be used uninitialized in this function [-Wmaybe-uninitialized] BUILDSTDERR: A = His_a[Imin]; BUILDSTDERR: ~~^~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -Dnosse -fopenmp -I./liberi-091216/source -c TRAN_Set_CentOverlap_NC.c BUILDSTDERR: TRAN_Set_CentOverlap_NC.c: In function 'TRAN_Set_CentOverlap_NC': BUILDSTDERR: TRAN_Set_CentOverlap_NC.c:148:19: warning: unused variable 'h0' [-Wunused-variable] BUILDSTDERR: double tmp,s0,h0; BUILDSTDERR: ^~ BUILDSTDERR: TRAN_Set_CentOverlap_NC.c:148:16: warning: unused variable 's0' [-Wunused-variable] BUILDSTDERR: double tmp,s0,h0; BUILDSTDERR: ^~ BUILDSTDERR: TRAN_Set_CentOverlap_NC.c:148:12: warning: unused variable 'tmp' [-Wunused-variable] BUILDSTDERR: double tmp,s0,h0; BUILDSTDERR: ^~~ BUILDSTDERR: TRAN_Set_CentOverlap_NC.c:145:13: warning: unused variable 'k' [-Wunused-variable] BUILDSTDERR: int i,j,k,q,AN; BUILDSTDERR: ^ BUILDSTDERR: TRAN_Set_CentOverlap_NC.c:143:9: warning: unused variable 'MA_AN' [-Wunused-variable] BUILDSTDERR: int MA_AN,GA_AN, wanA, tnoA, Anum; BUILDSTDERR: ^~~~~ BUILDSTDERR: TRAN_Set_CentOverlap_NC.c:257:15: warning: unused variable 'k' [-Wunused-variable] BUILDSTDERR: int i,j,k; BUILDSTDERR: ^ BUILDSTDERR: TRAN_Set_CentOverlap_NC.c:253:11: warning: unused variable 'MA_AN' [-Wunused-variable] BUILDSTDERR: int MA_AN, GA_AN, wanA, tnoA, Anum; BUILDSTDERR: ^~~~~ BUILDSTDERR: TRAN_Set_CentOverlap_NC.c:336:15: warning: unused variable 'k' [-Wunused-variable] BUILDSTDERR: int i,j,k; BUILDSTDERR: ^ BUILDSTDERR: TRAN_Set_CentOverlap_NC.c:332:11: warning: unused variable 'MA_AN' [-Wunused-variable] BUILDSTDERR: int MA_AN, GA_AN, wanA, tnoA, Anum; BUILDSTDERR: ^~~~~ BUILDSTDERR: TRAN_Set_CentOverlap_NC.c:416:15: warning: unused variable 'k' [-Wunused-variable] BUILDSTDERR: int i,j,k; BUILDSTDERR: ^ BUILDSTDERR: TRAN_Set_CentOverlap_NC.c:414:11: warning: unused variable 'MA_AN' [-Wunused-variable] BUILDSTDERR: int MA_AN, GA_AN, wanA, tnoA, Anum, GA_AN_e, Anum_e; BUILDSTDERR: ^~~~~ BUILDSTDERR: TRAN_Set_CentOverlap_NC.c:496:15: warning: unused variable 'k' [-Wunused-variable] BUILDSTDERR: int i,j,k; BUILDSTDERR: ^ BUILDSTDERR: TRAN_Set_CentOverlap_NC.c:494:11: warning: unused variable 'MA_AN' [-Wunused-variable] BUILDSTDERR: int MA_AN, GA_AN, wanA, tnoA, Anum, GA_AN_e, Anum_e; BUILDSTDERR: ^~~~~ BUILDSTDERR: TRAN_Set_CentOverlap_NC.c:112:7: warning: unused variable 'k' [-Wunused-variable] BUILDSTDERR: int k; BUILDSTDERR: ^ BUILDSTDERR: TRAN_DFT_NC.c: In function 'TRAN_DFT_NC': BUILDSTDERR: TRAN_DFT_NC.c:801:7: warning: 'MPI_CommWD1' may be used uninitialized in this function [-Wmaybe-uninitialized] BUILDSTDERR: MPI_Comm_free(&MPI_CommWD1[myworld1]); BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: TRAN_DFT_NC.c:289:13: note: 'MPI_CommWD1' was declared here BUILDSTDERR: MPI_Comm *MPI_CommWD1; BUILDSTDERR: ^~~~~~~~~~~ BUILDSTDERR: TRAN_DFT_NC.c:807:5: warning: 'Comm_World_StartID1' may be used uninitialized in this function [-Wmaybe-uninitialized] BUILDSTDERR: free(Comm_World_StartID1); BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: TRAN_DFT_NC.c:288:8: note: 'Comm_World_StartID1' was declared here BUILDSTDERR: int *Comm_World_StartID1; BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~ BUILDSTDERR: TRAN_DFT_NC.c:806:5: warning: 'NPROCS_WD1' may be used uninitialized in this function [-Wmaybe-uninitialized] BUILDSTDERR: free(NPROCS_WD1); BUILDSTDERR: ^~~~~~~~~~~~~~~~ BUILDSTDERR: TRAN_DFT_NC.c:287:8: note: 'NPROCS_WD1' was declared here BUILDSTDERR: int *NPROCS_WD1; BUILDSTDERR: ^~~~~~~~~~ BUILDSTDERR: TRAN_DFT_NC.c:805:5: warning: 'Comm_World1' may be used uninitialized in this function [-Wmaybe-uninitialized] BUILDSTDERR: free(Comm_World1); BUILDSTDERR: ^~~~~~~~~~~~~~~~~ BUILDSTDERR: TRAN_DFT_NC.c:286:8: note: 'Comm_World1' was declared here BUILDSTDERR: int *Comm_World1; BUILDSTDERR: ^~~~~~~~~~~ BUILDSTDERR: TRAN_DFT_NC.c:804:5: warning: 'NPROCS_ID1' may be used uninitialized in this function [-Wmaybe-uninitialized] BUILDSTDERR: free(NPROCS_ID1); BUILDSTDERR: ^~~~~~~~~~~~~~~~ BUILDSTDERR: TRAN_DFT_NC.c:285:8: note: 'NPROCS_ID1' was declared here BUILDSTDERR: int *NPROCS_ID1; BUILDSTDERR: ^~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -Dnosse -fopenmp -I./liberi-091216/source -c TRAN_Set_SurfOverlap_NC.c BUILDSTDERR: TRAN_Set_SurfOverlap_NC.c: In function 'TRAN_Set_SurfOverlap_NC': BUILDSTDERR: TRAN_Set_SurfOverlap_NC.c:67:8: warning: unused variable 'msg' [-Wunused-variable] BUILDSTDERR: char msg[100]; BUILDSTDERR: ^~~ BUILDSTDERR: TRAN_Set_SurfOverlap_NC.c:64:17: warning: unused variable 'epscutoff' [-Wunused-variable] BUILDSTDERR: static double epscutoff=1.0e-8; BUILDSTDERR: ^~~~~~~~~ BUILDSTDERR: TRAN_Set_SurfOverlap_NC.c:62:12: warning: unused variable 'h' [-Wunused-variable] BUILDSTDERR: double s,h[10]; BUILDSTDERR: ^ BUILDSTDERR: TRAN_Set_SurfOverlap_NC.c:62:10: warning: unused variable 's' [-Wunused-variable] BUILDSTDERR: double s,h[10]; BUILDSTDERR: ^ BUILDSTDERR: TRAN_Set_SurfOverlap_NC.c:56:11: warning: unused variable 'k' [-Wunused-variable] BUILDSTDERR: int i,j,k; BUILDSTDERR: ^ BUILDSTDERR: At top level: BUILDSTDERR: TRAN_Set_SurfOverlap_NC.c:64:17: warning: 'epscutoff' defined but not used [-Wunused-variable] BUILDSTDERR: static double epscutoff=1.0e-8; BUILDSTDERR: ^~~~~~~~~ BUILDSTDERR: TRAN_Set_SurfOverlap_NC.c: In function 'TRAN_Set_SurfOverlap_NC': BUILDSTDERR: TRAN_Set_SurfOverlap_NC.c:87:3: warning: 'iside' may be used uninitialized in this function [-Wmaybe-uninitialized] BUILDSTDERR: TRAN_Set_MP(1, atomnum_e[iside], WhatSpecies_e[iside], Spe_Total_CNO_e[iside], &NUM, MP); BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: TRAN_Set_SurfOverlap_NC.c:172:10: warning: 'direction' may be used uninitialized in this function [-Wmaybe-uninitialized] BUILDSTDERR: if (l1==direction) { BUILDSTDERR: ^ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -Dnosse -fopenmp -I./liberi-091216/source -c TRAN_Calc_OneTransmission.c mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -Dnosse -fopenmp -I./liberi-091216/source -c TRAN_Main_Analysis.c BUILDSTDERR: TRAN_Main_Analysis.c: In function 'TRAN_Main_Analysis': BUILDSTDERR: TRAN_Main_Analysis.c:713:5: warning: this 'if' clause does not guard... [-Wmisleading-indentation] BUILDSTDERR: if (myid0==Host_ID) printf("\n calculating...\n\n"); fflush(stdout); BUILDSTDERR: ^~ BUILDSTDERR: TRAN_Main_Analysis.c:713:59: note: ...this statement, but the latter is misleadingly indented as if it were guarded by the 'if' BUILDSTDERR: if (myid0==Host_ID) printf("\n calculating...\n\n"); fflush(stdout); BUILDSTDERR: ^~~~~~ BUILDSTDERR: TRAN_Main_Analysis.c:872:5: warning: this 'if' clause does not guard... [-Wmisleading-indentation] BUILDSTDERR: if (myid0==Host_ID) printf("\nTransmission: files\n\n");fflush(stdout); BUILDSTDERR: ^~ BUILDSTDERR: TRAN_Main_Analysis.c:872:62: note: ...this statement, but the latter is misleadingly indented as if it were guarded by the 'if' BUILDSTDERR: if (myid0==Host_ID) printf("\nTransmission: files\n\n");fflush(stdout); BUILDSTDERR: ^~~~~~ BUILDSTDERR: TRAN_Main_Analysis.c:928:5: warning: this 'if' clause does not guard... [-Wmisleading-indentation] BUILDSTDERR: if (myid0==Host_ID) printf("\nCurrent: file\n\n");fflush(stdout); BUILDSTDERR: ^~ BUILDSTDERR: TRAN_Main_Analysis.c:928:56: note: ...this statement, but the latter is misleadingly indented as if it were guarded by the 'if' BUILDSTDERR: if (myid0==Host_ID) printf("\nCurrent: file\n\n");fflush(stdout); BUILDSTDERR: ^~~~~~ BUILDSTDERR: TRAN_Main_Analysis.c:942:5: warning: this 'if' clause does not guard... [-Wmisleading-indentation] BUILDSTDERR: if (myid0==Host_ID) printf("\n");fflush(stdout); BUILDSTDERR: ^~ BUILDSTDERR: TRAN_Main_Analysis.c:942:38: note: ...this statement, but the latter is misleadingly indented as if it were guarded by the 'if' BUILDSTDERR: if (myid0==Host_ID) printf("\n");fflush(stdout); BUILDSTDERR: ^~~~~~ BUILDSTDERR: TRAN_Main_Analysis.c:952:5: warning: this 'if' clause does not guard... [-Wmisleading-indentation] BUILDSTDERR: if (myid0==Host_ID) printf("\nConductance: file\n\n");fflush(stdout); BUILDSTDERR: ^~ BUILDSTDERR: TRAN_Main_Analysis.c:952:60: note: ...this statement, but the latter is misleadingly indented as if it were guarded by the 'if' BUILDSTDERR: if (myid0==Host_ID) printf("\nConductance: file\n\n");fflush(stdout); BUILDSTDERR: ^~~~~~ BUILDSTDERR: TRAN_Main_Analysis.c:973:5: warning: this 'if' clause does not guard... [-Wmisleading-indentation] BUILDSTDERR: if (myid0==Host_ID) printf("\n");fflush(stdout); BUILDSTDERR: ^~ BUILDSTDERR: TRAN_Main_Analysis.c:973:38: note: ...this statement, but the latter is misleadingly indented as if it were guarded by the 'if' BUILDSTDERR: if (myid0==Host_ID) printf("\n");fflush(stdout); BUILDSTDERR: ^~~~~~ BUILDSTDERR: TRAN_Main_Analysis.c:983:5: warning: this 'if' clause does not guard... [-Wmisleading-indentation] BUILDSTDERR: if (myid0 == Host_ID) printf("\nCurrentdensity: file\n\n"); fflush(stdout); BUILDSTDERR: ^~ BUILDSTDERR: TRAN_Main_Analysis.c:983:66: note: ...this statement, but the latter is misleadingly indented as if it were guarded by the 'if' BUILDSTDERR: if (myid0 == Host_ID) printf("\nCurrentdensity: file\n\n"); fflush(stdout); BUILDSTDERR: ^~~~~~ BUILDSTDERR: TRAN_Main_Analysis.c:1062:70: warning: statement with no effect [-Wunused-value] BUILDSTDERR: if (TRAN_Channel_Nenergy * TRAN_Channel_Nkpoint <= 0) TRAN_Channel == 0; BUILDSTDERR: ~~~~~~~~~~~~~^~~~ BUILDSTDERR: TRAN_Main_Analysis.c:429:34: warning: variable 'k_op' set but not used [-Wunused-but-set-variable] BUILDSTDERR: int kloop0,kloop,S_knum,E_knum,k_op; BUILDSTDERR: ^~~~ BUILDSTDERR: TRAN_Main_Analysis.c:428:28: warning: unused variable 'Hwan' [-Wunused-variable] BUILDSTDERR: int iside,tno0,tno1,Cwan,Hwan; BUILDSTDERR: ^~~~ BUILDSTDERR: TRAN_Main_Analysis.c:428:23: warning: unused variable 'Cwan' [-Wunused-variable] BUILDSTDERR: int iside,tno0,tno1,Cwan,Hwan; BUILDSTDERR: ^~~~ BUILDSTDERR: TRAN_Main_Analysis.c:428:18: warning: unused variable 'tno1' [-Wunused-variable] BUILDSTDERR: int iside,tno0,tno1,Cwan,Hwan; BUILDSTDERR: ^~~~ BUILDSTDERR: TRAN_Main_Analysis.c:428:13: warning: unused variable 'tno0' [-Wunused-variable] BUILDSTDERR: int iside,tno0,tno1,Cwan,Hwan; BUILDSTDERR: ^~~~ BUILDSTDERR: TRAN_Main_Analysis.c:427:18: warning: unused variable 'Gh_AN' [-Wunused-variable] BUILDSTDERR: int Gc_AN,h_AN,Gh_AN; BUILDSTDERR: ^~~~~ BUILDSTDERR: TRAN_Main_Analysis.c:427:13: warning: unused variable 'h_AN' [-Wunused-variable] BUILDSTDERR: int Gc_AN,h_AN,Gh_AN; BUILDSTDERR: ^~~~ BUILDSTDERR: TRAN_Main_Analysis.c:427:7: warning: unused variable 'Gc_AN' [-Wunused-variable] BUILDSTDERR: int Gc_AN,h_AN,Gh_AN; BUILDSTDERR: ^~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -Dnosse -fopenmp -I./liberi-091216/source -c TRAN_Main_Analysis_NC.c BUILDSTDERR: TRAN_Main_Analysis.c: In function 'MTRAN_Read_Tran_HS': BUILDSTDERR: TRAN_Main_Analysis.c:1409:13: warning: unused variable 'spin' [-Wunused-variable] BUILDSTDERR: int iside,spin; BUILDSTDERR: ^~~~ BUILDSTDERR: TRAN_Main_Analysis.c: In function 'MTRAN_Transmission': BUILDSTDERR: TRAN_Main_Analysis.c:2266:14: warning: unused variable 'status' [-Wunused-variable] BUILDSTDERR: MPI_Status status; BUILDSTDERR: ^~~~~~ BUILDSTDERR: TRAN_Main_Analysis.c:2265:9: warning: unused variable 'j' [-Wunused-variable] BUILDSTDERR: int i,j; BUILDSTDERR: ^ BUILDSTDERR: TRAN_Main_Analysis.c:2261:7: warning: unused variable 'tag' [-Wunused-variable] BUILDSTDERR: int tag=99; BUILDSTDERR: ^~~ BUILDSTDERR: TRAN_Main_Analysis.c: In function 'MTRAN_Current': BUILDSTDERR: TRAN_Main_Analysis.c:2487:14: warning: unused variable 'status' [-Wunused-variable] BUILDSTDERR: MPI_Status status; BUILDSTDERR: ^~~~~~ BUILDSTDERR: TRAN_Main_Analysis.c:2486:9: warning: unused variable 'j' [-Wunused-variable] BUILDSTDERR: int i,j; BUILDSTDERR: ^ BUILDSTDERR: TRAN_Main_Analysis.c:2482:7: warning: unused variable 'tag' [-Wunused-variable] BUILDSTDERR: int tag=99; BUILDSTDERR: ^~~ BUILDSTDERR: TRAN_Main_Analysis.c:2481:7: warning: unused variable 'ID' [-Wunused-variable] BUILDSTDERR: int ID; BUILDSTDERR: ^~ BUILDSTDERR: TRAN_Main_Analysis.c: In function 'MTRAN_Output_Transmission': BUILDSTDERR: TRAN_Main_Analysis.c:2703:10: warning: unused variable 'k' [-Wunused-variable] BUILDSTDERR: int iw,k; BUILDSTDERR: ^ BUILDSTDERR: TRAN_Main_Analysis.c: In function 'MTRAN_Output_Current': BUILDSTDERR: TRAN_Main_Analysis.c:2811:12: warning: unused variable 'w' [-Wunused-variable] BUILDSTDERR: dcomplex w; BUILDSTDERR: ^ BUILDSTDERR: TRAN_Main_Analysis.c:2808:7: warning: unused variable 'iw' [-Wunused-variable] BUILDSTDERR: int iw,i2,i3; BUILDSTDERR: ^~ BUILDSTDERR: TRAN_Main_Analysis.c: In function 'MTRAN_Input': BUILDSTDERR: TRAN_Main_Analysis.c:3315:9: warning: suggest parentheses around assignment used as truth value [-Wparentheses] BUILDSTDERR: if (fp = input_find("= tmp_threshold){ BUILDSTDERR: ^ BUILDSTDERR: NBO_Krylov.c:8643:11: note: 'tmp_threshold' was declared here BUILDSTDERR: double tmp_threshold,sum; BUILDSTDERR: ^~~~~~~~~~~~~ BUILDSTDERR: NBO_Krylov.c:1139:23: warning: 'kp' may be used uninitialized in this function [-Wmaybe-uninitialized] BUILDSTDERR: int jc, jp, kc, kg, kp; BUILDSTDERR: ^~ BUILDSTDERR: NBO_Krylov.c:1139:11: warning: 'jp' may be used uninitialized in this function [-Wmaybe-uninitialized] BUILDSTDERR: int jc, jp, kc, kg, kp; BUILDSTDERR: ^~ BUILDSTDERR: NBO_Krylov.c:1127:9: warning: 'tmp_array' may be used uninitialized in this function [-Wmaybe-uninitialized] BUILDSTDERR: free(tmp_array); /* freeing of array */ BUILDSTDERR: ^~~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -Dnosse -fopenmp -I./liberi-091216/source -g -c -o exx.o exx.c BUILDSTDERR: exx.c: In function 'EXX_New': BUILDSTDERR: exx.c:138:9: warning: 'nshell_ep' may be used uninitialized in this function [-Wmaybe-uninitialized] BUILDSTDERR: nep = EXX_Index_EP(natom, nshell_ep, self->atom_rc, self->atom_v, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: pvec, rc_cut, NULL, NULL, NULL); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: exx.c:136:9: warning: 'nshell_op' may be used uninitialized in this function [-Wmaybe-uninitialized] BUILDSTDERR: nop = EXX_Index_OP(natom, nshell_op, self->atom_rc, self->atom_v, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: pvec, NULL, NULL, NULL); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -Dnosse -fopenmp -I./liberi-091216/source -g -c -o exx_index.o exx_index.c BUILDSTDERR: exx_index.c: In function 'EXX_Index_Cmp_OP': BUILDSTDERR: exx_index.c:91:25: warning: variable 'ic0_op' set but not used [-Wunused-but-set-variable] BUILDSTDERR: int ncd_op, ncell_op, ic0_op; BUILDSTDERR: ^~~~~~ BUILDSTDERR: exx_index.c: In function 'EXX_Index_OP': BUILDSTDERR: exx_index.c:331:47: warning: unused variable 'z' [-Wunused-variable] BUILDSTDERR: double c1[3], c2[3], rc1, rc2, cc[3], x, y, z, d; BUILDSTDERR: ^ BUILDSTDERR: exx_index.c:331:44: warning: unused variable 'y' [-Wunused-variable] BUILDSTDERR: double c1[3], c2[3], rc1, rc2, cc[3], x, y, z, d; BUILDSTDERR: ^ BUILDSTDERR: exx_index.c:331:41: warning: unused variable 'x' [-Wunused-variable] BUILDSTDERR: double c1[3], c2[3], rc1, rc2, cc[3], x, y, z, d; BUILDSTDERR: ^ BUILDSTDERR: exx_index.c:331:34: warning: unused variable 'cc' [-Wunused-variable] BUILDSTDERR: double c1[3], c2[3], rc1, rc2, cc[3], x, y, z, d; BUILDSTDERR: ^~ BUILDSTDERR: exx_index.c: In function 'EXX_Index_EQ': BUILDSTDERR: exx_index.c:418:18: warning: unused variable 'cc2' [-Wunused-variable] BUILDSTDERR: double cc1[3], cc2[3], cc3[3]; BUILDSTDERR: ^~~ BUILDSTDERR: exx_index.c:418:10: warning: unused variable 'cc1' [-Wunused-variable] BUILDSTDERR: double cc1[3], cc2[3], cc3[3]; BUILDSTDERR: ^~~ BUILDSTDERR: exx_index.c:414:53: warning: variable 'ic0_op' set but not used [-Wunused-but-set-variable] BUILDSTDERR: int neq, ncell, ncd, nshell_op, ncell_op, ncd_op, ic0_op; BUILDSTDERR: ^~~~~~ BUILDSTDERR: exx_index.c: In function 'EXX_Index_EP': BUILDSTDERR: exx_index.c:561:36: warning: variable 'ic0_op' set but not used [-Wunused-but-set-variable] BUILDSTDERR: int nshell_op, ncd_op, ncell_op, ic0_op, ncd, ncell, iflag, nep; BUILDSTDERR: ^~~~~~ BUILDSTDERR: exx_index.c: In function 'EXX_Index_NQ_Full': BUILDSTDERR: exx_index.c:690:18: warning: unused variable 'cc2' [-Wunused-variable] BUILDSTDERR: double cc1[3], cc2[3], cc3[3]; BUILDSTDERR: ^~~ BUILDSTDERR: exx_index.c:690:10: warning: unused variable 'cc1' [-Wunused-variable] BUILDSTDERR: double cc1[3], cc2[3], cc3[3]; BUILDSTDERR: ^~~ BUILDSTDERR: exx_index.c:686:52: warning: variable 'ic0_op' set but not used [-Wunused-but-set-variable] BUILDSTDERR: int nq, ncell, ncd, nshell_op, ncell_op, ncd_op, ic0_op; BUILDSTDERR: ^~~~~~ BUILDSTDERR: exx_index.c:685:59: warning: variable 'ic0' set but not used [-Wunused-but-set-variable] BUILDSTDERR: int iatm1, iatm2, iatm3, iatm4, icell1, icell2, icell3, ic0; BUILDSTDERR: ^~~ BUILDSTDERR: exx_index.c: In function 'EXX_Index_NQ_Reduced': BUILDSTDERR: exx_index.c:802:18: warning: unused variable 'cc2' [-Wunused-variable] BUILDSTDERR: double cc1[3], cc2[3], cc3[3]; BUILDSTDERR: ^~~ BUILDSTDERR: exx_index.c:802:10: warning: unused variable 'cc1' [-Wunused-variable] BUILDSTDERR: double cc1[3], cc2[3], cc3[3]; BUILDSTDERR: ^~~ BUILDSTDERR: exx_index.c:798:52: warning: variable 'ic0_op' set but not used [-Wunused-but-set-variable] BUILDSTDERR: int nq, ncell, ncd, nshell_op, ncell_op, ncd_op, ic0_op; BUILDSTDERR: ^~~~~~ BUILDSTDERR: exx_index.c:797:59: warning: variable 'ic0' set but not used [-Wunused-but-set-variable] BUILDSTDERR: int iatm1, iatm2, iatm3, iatm4, icell1, icell2, icell3, ic0; BUILDSTDERR: ^~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -Dnosse -fopenmp -I./liberi-091216/source -g -c -o exx_vector.o exx_vector.c mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -Dnosse -fopenmp -I./liberi-091216/source -g -c -o exx_log.o exx_log.c mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -Dnosse -fopenmp -I./liberi-091216/source -g -c -o exx_step1.o exx_step1.c BUILDSTDERR: exx_step1.c: In function 'EXX_Step1': BUILDSTDERR: exx_step1.c:63:14: warning: unused variable 'mpistat' [-Wunused-variable] BUILDSTDERR: MPI_Status mpistat; BUILDSTDERR: ^~~~~~~ BUILDSTDERR: exx_step1.c:55:16: warning: unused variable 'nq_sig' [-Wunused-variable] BUILDSTDERR: int nq_full, nq_sig; BUILDSTDERR: ^~~~~~ BUILDSTDERR: exx_step1.c:55:7: warning: unused variable 'nq_full' [-Wunused-variable] BUILDSTDERR: int nq_full, nq_sig; BUILDSTDERR: ^~~~~~~ BUILDSTDERR: exx_step1.c:39:16: warning: unused variable 'z' [-Wunused-variable] BUILDSTDERR: double x, y, z, c1[3], c2[3], rc1, rc2, d, rc12, cx12, c12[3]; BUILDSTDERR: ^ BUILDSTDERR: exx_step1.c:39:13: warning: unused variable 'y' [-Wunused-variable] BUILDSTDERR: double x, y, z, c1[3], c2[3], rc1, rc2, d, rc12, cx12, c12[3]; BUILDSTDERR: ^ BUILDSTDERR: exx_step1.c:39:10: warning: unused variable 'x' [-Wunused-variable] BUILDSTDERR: double x, y, z, c1[3], c2[3], rc1, rc2, d, rc12, cx12, c12[3]; BUILDSTDERR: ^ BUILDSTDERR: exx_step1.c:33:10: warning: unused variable 'j' [-Wunused-variable] BUILDSTDERR: int i, j; BUILDSTDERR: ^ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -Dnosse -fopenmp -I./liberi-091216/source -g -c -o exx_step2.o exx_step2.c BUILDSTDERR: exx_step2.c: In function 'step2_core': BUILDSTDERR: exx_step2.c:116:27: warning: unused variable 'glY' [-Wunused-variable] BUILDSTDERR: double *mm_A, *mul_gc, *glY; BUILDSTDERR: ^~~ BUILDSTDERR: exx_step2.c:116:11: warning: unused variable 'mm_A' [-Wunused-variable] BUILDSTDERR: double *mm_A, *mul_gc, *glY; BUILDSTDERR: ^~~~ BUILDSTDERR: exx_step2.c:113:22: warning: unused variable 'X' [-Wunused-variable] BUILDSTDERR: double I4[NRNMAX], X[NRNMAX*ERI_LMAXMAX*ERI_LMAXMAX]; BUILDSTDERR: ^ BUILDSTDERR: exx_step2.c:113:10: warning: unused variable 'I4' [-Wunused-variable] BUILDSTDERR: double I4[NRNMAX], X[NRNMAX*ERI_LMAXMAX*ERI_LMAXMAX]; BUILDSTDERR: ^~ BUILDSTDERR: exx_step2.c:108:17: warning: unused variable 'nrn0' [-Wunused-variable] BUILDSTDERR: int nrn, irn, nrn0; BUILDSTDERR: ^~~~ BUILDSTDERR: exx_step2.c:102:34: warning: unused variable 'cnt3' [-Wunused-variable] BUILDSTDERR: unsigned long long cnt1, cnt2, cnt3; BUILDSTDERR: ^~~~ BUILDSTDERR: exx_step2.c:100:16: warning: variable 'thresh' set but not used [-Wunused-but-set-variable] BUILDSTDERR: double rmin, thresh; BUILDSTDERR: ^~~~~~ BUILDSTDERR: exx_step2.c:95:17: warning: unused variable 'glf2_max' [-Wunused-variable] BUILDSTDERR: const double *glf2_max; BUILDSTDERR: ^~~~~~~~ BUILDSTDERR: exx_step2.c:94:17: warning: unused variable 'glf1_max' [-Wunused-variable] BUILDSTDERR: const double *glf1_max; BUILDSTDERR: ^~~~~~~~ BUILDSTDERR: exx_step2.c:93:22: warning: unused variable 'ip2' [-Wunused-variable] BUILDSTDERR: int np1, np2, ip1, ip2; BUILDSTDERR: ^~~ BUILDSTDERR: exx_step2.c:93:17: warning: unused variable 'ip1' [-Wunused-variable] BUILDSTDERR: int np1, np2, ip1, ip2; BUILDSTDERR: ^~~ BUILDSTDERR: exx_step2.c:93:12: warning: unused variable 'np2' [-Wunused-variable] BUILDSTDERR: int np1, np2, ip1, ip2; BUILDSTDERR: ^~~ BUILDSTDERR: exx_step2.c:93:7: warning: unused variable 'np1' [-Wunused-variable] BUILDSTDERR: int np1, np2, ip1, ip2; BUILDSTDERR: ^~~ BUILDSTDERR: exx_step2.c:87:22: warning: unused variable 'ngrid' [-Wunused-variable] BUILDSTDERR: int lmax, lmax_gl, ngrid, ngl, ndglf, nd; BUILDSTDERR: ^~~~~ BUILDSTDERR: exx_step2.c:87:7: warning: unused variable 'lmax' [-Wunused-variable] BUILDSTDERR: int lmax, lmax_gl, ngrid, ngl, ndglf, nd; BUILDSTDERR: ^~~~ BUILDSTDERR: exx_step2.c:74:12: warning: variable 'natom' set but not used [-Wunused-but-set-variable] BUILDSTDERR: int nop, natom, nshop, nshep; BUILDSTDERR: ^~~~~ BUILDSTDERR: exx_step2.c:74:7: warning: variable 'nop' set but not used [-Wunused-but-set-variable] BUILDSTDERR: int nop, natom, nshop, nshep; BUILDSTDERR: ^~~ BUILDSTDERR: exx_step2.c:62:16: warning: unused variable 'j' [-Wunused-variable] BUILDSTDERR: int i, k, f, j; BUILDSTDERR: ^ BUILDSTDERR: exx_step2.c:62:10: warning: unused variable 'k' [-Wunused-variable] BUILDSTDERR: int i, k, f, j; BUILDSTDERR: ^ BUILDSTDERR: exx_step2.c: In function 'EXX_Step2': BUILDSTDERR: exx_step2.c:355:41: warning: unused variable 'nd' [-Wunused-variable] BUILDSTDERR: int lmax, lmax_gl, ngrid, ngl, ndglf, nd; BUILDSTDERR: ^~ BUILDSTDERR: exx_step2.c:355:34: warning: unused variable 'ndglf' [-Wunused-variable] BUILDSTDERR: int lmax, lmax_gl, ngrid, ngl, ndglf, nd; BUILDSTDERR: ^~~~~ BUILDSTDERR: exx_step2.c:340:13: warning: unused variable 'f' [-Wunused-variable] BUILDSTDERR: int i, k, f, iop1, iop2, nop; BUILDSTDERR: ^ BUILDSTDERR: exx_step2.c:340:10: warning: unused variable 'k' [-Wunused-variable] BUILDSTDERR: int i, k, f, iop1, iop2, nop; BUILDSTDERR: ^ BUILDSTDERR: exx_step2.c: In function 'step2_core': BUILDSTDERR: exx_step2.c:333:13: warning: 'cnt2' may be used uninitialized in this function [-Wmaybe-uninitialized] BUILDSTDERR: *out_cnt2 = cnt2; BUILDSTDERR: ~~~~~~~~~~^~~~~~ BUILDSTDERR: exx_step2.c:332:13: warning: 'cnt1' may be used uninitialized in this function [-Wmaybe-uninitialized] BUILDSTDERR: *out_cnt1 = cnt1; BUILDSTDERR: ~~~~~~~~~~^~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -Dnosse -fopenmp -I./liberi-091216/source -g -c -o exx_file_overlap.o exx_file_overlap.c BUILDSTDERR: exx_file_overlap.c: In function 'EXX_File_Overlap_Write': BUILDSTDERR: exx_file_overlap.c:28:22: warning: unused variable 'nd1' [-Wunused-variable] BUILDSTDERR: int myrank, nproc, nd1, iop; BUILDSTDERR: ^~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -Dnosse -fopenmp -I./liberi-091216/source -g -c -o exx_file_eri.o exx_file_eri.c BUILDSTDERR: exx_file_eri.c: In function 'EXX_File_ERI_Create': BUILDSTDERR: exx_file_eri.c:35:10: warning: variable 'sz' set but not used [-Wunused-but-set-variable] BUILDSTDERR: size_t sz; BUILDSTDERR: ^~ BUILDSTDERR: exx_file_eri.c: In function 'EXX_File_ERI_Write': BUILDSTDERR: exx_file_eri.c:65:10: warning: variable 'sz' set but not used [-Wunused-but-set-variable] BUILDSTDERR: size_t sz; BUILDSTDERR: ^~ BUILDSTDERR: exx_file_eri.c:62:17: warning: unused variable 'stat' [-Wunused-variable] BUILDSTDERR: int neri, nr, stat; BUILDSTDERR: ^~~~ BUILDSTDERR: exx_file_eri.c: In function 'EXX_File_ERI_Read_NRecord': BUILDSTDERR: exx_file_eri.c:111:10: warning: variable 'sz' set but not used [-Wunused-but-set-variable] BUILDSTDERR: size_t sz; BUILDSTDERR: ^~ BUILDSTDERR: exx_file_eri.c: In function 'EXX_File_ERI_Read_Data_Head': BUILDSTDERR: exx_file_eri.c:139:14: warning: variable 'sz' set but not used [-Wunused-but-set-variable] BUILDSTDERR: size_t cb, sz; BUILDSTDERR: ^~ BUILDSTDERR: exx_file_eri.c: In function 'EXX_File_ERI_Read': BUILDSTDERR: exx_file_eri.c:200:10: warning: variable 'sz' set but not used [-Wunused-but-set-variable] BUILDSTDERR: size_t sz, cb; BUILDSTDERR: ^~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -Dnosse -fopenmp -I./liberi-091216/source -g -c -o exx_interface_openmx.o exx_interface_openmx.c BUILDSTDERR: exx_interface_openmx.c: In function 'EXX_OP2EP_Cluster': BUILDSTDERR: exx_interface_openmx.c:643:19: warning: variable 'nep' set but not used [-Wunused-but-set-variable] BUILDSTDERR: int i, j, k, l, nep; BUILDSTDERR: ^~~ BUILDSTDERR: exx_interface_openmx.c: In function 'EXX_Fock_Cluster': BUILDSTDERR: exx_interface_openmx.c:765:14: warning: unused variable 'stat' [-Wunused-variable] BUILDSTDERR: MPI_Status stat; BUILDSTDERR: ^~~~ BUILDSTDERR: exx_interface_openmx.c:764:20: warning: unused variable 'iproc' [-Wunused-variable] BUILDSTDERR: int nproc, myid, iproc; BUILDSTDERR: ^~~~~ BUILDSTDERR: exx_interface_openmx.c:758:45: warning: variable 'tnoB' set but not used [-Wunused-but-set-variable] BUILDSTDERR: int GA_AN, wanA, tnoA, Anum, GB_AN, wanB, tnoB, Bnum; BUILDSTDERR: ^~~~ BUILDSTDERR: exx_interface_openmx.c:758:20: warning: variable 'tnoA' set but not used [-Wunused-but-set-variable] BUILDSTDERR: int GA_AN, wanA, tnoA, Anum, GB_AN, wanB, tnoB, Bnum; BUILDSTDERR: ^~~~ BUILDSTDERR: exx_interface_openmx.c:753:25: warning: variable 'op_atom2' set but not used [-Wunused-but-set-variable] BUILDSTDERR: const int *op_atom1, *op_atom2; BUILDSTDERR: ^~~~~~~~ BUILDSTDERR: exx_interface_openmx.c:753:14: warning: variable 'op_atom1' set but not used [-Wunused-but-set-variable] BUILDSTDERR: const int *op_atom1, *op_atom2; BUILDSTDERR: ^~~~~~~~ BUILDSTDERR: exx_interface_openmx.c:746:29: warning: unused variable 'nep' [-Wunused-variable] BUILDSTDERR: int i, j, n, ir, nr, irn, nep; BUILDSTDERR: ^~~ BUILDSTDERR: exx_interface_openmx.c:746:24: warning: unused variable 'irn' [-Wunused-variable] BUILDSTDERR: int i, j, n, ir, nr, irn, nep; BUILDSTDERR: ^~~ BUILDSTDERR: exx_interface_openmx.c:746:13: warning: unused variable 'n' [-Wunused-variable] BUILDSTDERR: int i, j, n, ir, nr, irn, nep; BUILDSTDERR: ^ BUILDSTDERR: exx_interface_openmx.c: In function 'EXX_Fock_Band': BUILDSTDERR: exx_interface_openmx.c:1047:36: warning: variable 'si2' set but not used [-Wunused-but-set-variable] BUILDSTDERR: double kRn, kRmp, co1, si1, co2, si2; BUILDSTDERR: ^~~ BUILDSTDERR: exx_interface_openmx.c:1047:31: warning: variable 'co2' set but not used [-Wunused-but-set-variable] BUILDSTDERR: double kRn, kRmp, co1, si1, co2, si2; BUILDSTDERR: ^~~ BUILDSTDERR: exx_interface_openmx.c:1043:14: warning: unused variable 'stat' [-Wunused-variable] BUILDSTDERR: MPI_Status stat; BUILDSTDERR: ^~~~ BUILDSTDERR: exx_interface_openmx.c:1028:25: warning: variable 'op_atom2' set but not used [-Wunused-but-set-variable] BUILDSTDERR: const int *op_atom1, *op_atom2; BUILDSTDERR: ^~~~~~~~ BUILDSTDERR: exx_interface_openmx.c:1028:14: warning: variable 'op_atom1' set but not used [-Wunused-but-set-variable] BUILDSTDERR: const int *op_atom1, *op_atom2; BUILDSTDERR: ^~~~~~~~ BUILDSTDERR: exx_interface_openmx.c:1021:29: warning: unused variable 'nep' [-Wunused-variable] BUILDSTDERR: int i, j, n, ir, nr, irn, nep; BUILDSTDERR: ^~~ BUILDSTDERR: exx_interface_openmx.c:1021:13: warning: unused variable 'n' [-Wunused-variable] BUILDSTDERR: int i, j, n, ir, nr, irn, nep; BUILDSTDERR: ^ BUILDSTDERR: exx_interface_openmx.c: In function 'EXX_Energy_Band': BUILDSTDERR: exx_interface_openmx.c:1237:14: warning: unused variable 'stat' [-Wunused-variable] BUILDSTDERR: MPI_Status stat; BUILDSTDERR: ^~~~ BUILDSTDERR: exx_interface_openmx.c:1227:25: warning: variable 'op_atom2' set but not used [-Wunused-but-set-variable] BUILDSTDERR: const int *op_atom1, *op_atom2; BUILDSTDERR: ^~~~~~~~ BUILDSTDERR: exx_interface_openmx.c:1227:14: warning: variable 'op_atom1' set but not used [-Wunused-but-set-variable] BUILDSTDERR: const int *op_atom1, *op_atom2; BUILDSTDERR: ^~~~~~~~ BUILDSTDERR: exx_interface_openmx.c:1223:63: warning: variable 'icell2' set but not used [-Wunused-but-set-variable] BUILDSTDERR: int iatm1, iatm2, iatm3, iatm4, ib1, ib2, ib3, ib4, icell1, icell2; BUILDSTDERR: ^~~~~~ BUILDSTDERR: exx_interface_openmx.c:1223:55: warning: variable 'icell1' set but not used [-Wunused-but-set-variable] BUILDSTDERR: int iatm1, iatm2, iatm3, iatm4, ib1, ib2, ib3, ib4, icell1, icell2; BUILDSTDERR: ^~~~~~ BUILDSTDERR: exx_interface_openmx.c:1221:26: warning: variable 'Bnum' set but not used [-Wunused-but-set-variable] BUILDSTDERR: int GA_AN,Anum, GB_AN, Bnum; BUILDSTDERR: ^~~~ BUILDSTDERR: exx_interface_openmx.c:1221:19: warning: unused variable 'GB_AN' [-Wunused-variable] BUILDSTDERR: int GA_AN,Anum, GB_AN, Bnum; BUILDSTDERR: ^~~~~ BUILDSTDERR: exx_interface_openmx.c:1221:13: warning: variable 'Anum' set but not used [-Wunused-but-set-variable] BUILDSTDERR: int GA_AN,Anum, GB_AN, Bnum; BUILDSTDERR: ^~~~ BUILDSTDERR: exx_interface_openmx.c:1221:7: warning: unused variable 'GA_AN' [-Wunused-variable] BUILDSTDERR: int GA_AN,Anum, GB_AN, Bnum; BUILDSTDERR: ^~~~~ BUILDSTDERR: exx_interface_openmx.c:1219:29: warning: unused variable 'nep' [-Wunused-variable] BUILDSTDERR: int i, j, n, ir, nr, irn, nep, spin; BUILDSTDERR: ^~~ BUILDSTDERR: exx_interface_openmx.c:1219:13: warning: unused variable 'n' [-Wunused-variable] BUILDSTDERR: int i, j, n, ir, nr, irn, nep, spin; BUILDSTDERR: ^ BUILDSTDERR: exx_interface_openmx.c:1218:22: warning: unused variable 'iproc' [-Wunused-variable] BUILDSTDERR: int myrank, nproc, iproc; BUILDSTDERR: ^~~~~ BUILDSTDERR: In file included from exx_interface_openmx.c:10: BUILDSTDERR: exx_interface_openmx.c: At top level: BUILDSTDERR: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined BUILDSTDERR: inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); BUILDSTDERR: ^~~~~~~~~~~~~~~~ BUILDSTDERR: In file included from exx_interface_openmx.c:10: BUILDSTDERR: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] BUILDSTDERR: static int NBLK=128; BUILDSTDERR: ^~~~ BUILDSTDERR: In file included from exx_interface_openmx.c:10: BUILDSTDERR: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] BUILDSTDERR: static int fundamentalNum[4]={2,3,5,7}; BUILDSTDERR: ^~~~~~~~~~~~~~ BUILDSTDERR: openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] BUILDSTDERR: static int NfundamentalNum=4; BUILDSTDERR: ^~~~~~~~~~~~~~~ BUILDSTDERR: openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] BUILDSTDERR: static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ BUILDSTDERR: ^~~~~~~~~~~~~~ BUILDSTDERR: exx_interface_openmx.c: In function 'EXX_on_OpenMX_Init': BUILDSTDERR: exx_interface_openmx.c:256:11: warning: 'rc_cut' may be used uninitialized in this function [-Wmaybe-uninitialized] BUILDSTDERR: g_exx = EXX_New(natom, atom_v, atom_sp, nspec, spec_rc, spec_nb, BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: pvec, w_scr, rc_cut, system_type, g_exx_cachedir); BUILDSTDERR: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: exx_interface_openmx.c:256:11: warning: 'system_type' may be used uninitialized in this function [-Wmaybe-uninitialized] mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -Dnosse -fopenmp -I./liberi-091216/source -g -c -o exx_debug.o exx_debug.c BUILDSTDERR: exx_debug.c: In function 'EXX_Debug_Copy_DM': BUILDSTDERR: exx_debug.c:22:20: warning: unused variable 'diff' [-Wunused-variable] BUILDSTDERR: double dm1, dm2, diff; BUILDSTDERR: ^~~~ BUILDSTDERR: exx_debug.c:22:15: warning: unused variable 'dm2' [-Wunused-variable] BUILDSTDERR: double dm1, dm2, diff; BUILDSTDERR: ^~~ BUILDSTDERR: exx_debug.c:22:10: warning: unused variable 'dm1' [-Wunused-variable] BUILDSTDERR: double dm1, dm2, diff; BUILDSTDERR: ^~~ BUILDSTDERR: exx_debug.c:20:17: warning: unused variable 'iatm' [-Wunused-variable] BUILDSTDERR: int iep, nep, iatm, nb, nb1, nb2, nbmax; BUILDSTDERR: ^~~~ BUILDSTDERR: exx_debug.c:18:34: warning: unused variable 'iproc' [-Wunused-variable] BUILDSTDERR: int spin, i, j, myrank, nproc, iproc, ib; BUILDSTDERR: ^~~~~ BUILDSTDERR: exx_debug.c: In function 'EXX_Debug_Check_DM': BUILDSTDERR: exx_debug.c:191:12: warning: unused variable 'ia2' [-Wunused-variable] BUILDSTDERR: int ia1, ia2, l1, l2, l3, iep, Rn; BUILDSTDERR: ^~~ BUILDSTDERR: exx_debug.c:191:7: warning: unused variable 'ia1' [-Wunused-variable] BUILDSTDERR: int ia1, ia2, l1, l2, l3, iep, Rn; BUILDSTDERR: ^~~ BUILDSTDERR: exx_debug.c:189:33: warning: unused variable 'Anum' [-Wunused-variable] BUILDSTDERR: int i, j, spin, MA_AN, GA_AN, Anum, LB_AN, GB_AN; BUILDSTDERR: ^~~~ BUILDSTDERR: In file included from exx_debug.c:4: BUILDSTDERR: exx_debug.c: At top level: BUILDSTDERR: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined BUILDSTDERR: inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); BUILDSTDERR: ^~~~~~~~~~~~~~~~ BUILDSTDERR: In file included from exx_debug.c:4: BUILDSTDERR: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] BUILDSTDERR: static int NBLK=128; BUILDSTDERR: ^~~~ BUILDSTDERR: In file included from exx_debug.c:4: BUILDSTDERR: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] BUILDSTDERR: static int fundamentalNum[4]={2,3,5,7}; BUILDSTDERR: ^~~~~~~~~~~~~~ BUILDSTDERR: openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] BUILDSTDERR: static int NfundamentalNum=4; BUILDSTDERR: ^~~~~~~~~~~~~~~ BUILDSTDERR: openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] BUILDSTDERR: static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ BUILDSTDERR: ^~~~~~~~~~~~~~ BUILDSTDERR: exx_debug.c: In function 'EXX_Initial_DM': BUILDSTDERR: exx_debug.c:137:14: warning: 'spin' may be used uninitialized in this function [-Wmaybe-uninitialized] BUILDSTDERR: exx_CDM[spin][iep][i][i].r = den; BUILDSTDERR: ^ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -Dnosse -fopenmp -I./liberi-091216/source -g -c -o exx_xc.o exx_xc.c BUILDSTDERR: In file included from exx_xc.c:11: BUILDSTDERR: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined BUILDSTDERR: inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); BUILDSTDERR: ^~~~~~~~~~~~~~~~ BUILDSTDERR: In file included from exx_xc.c:11: BUILDSTDERR: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] BUILDSTDERR: static int NBLK=128; BUILDSTDERR: ^~~~ BUILDSTDERR: In file included from exx_xc.c:11: BUILDSTDERR: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] BUILDSTDERR: static int fundamentalNum[4]={2,3,5,7}; BUILDSTDERR: ^~~~~~~~~~~~~~ BUILDSTDERR: openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] BUILDSTDERR: static int NfundamentalNum=4; BUILDSTDERR: ^~~~~~~~~~~~~~~ BUILDSTDERR: openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] BUILDSTDERR: static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ BUILDSTDERR: ^~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -Dnosse -fopenmp -I./liberi-091216/source -g -c -o exx_rhox.o exx_rhox.c BUILDSTDERR: exx_rhox.c: In function 'EXX_Output_DM': BUILDSTDERR: exx_rhox.c:21:10: warning: variable 'sz' set but not used [-Wunused-but-set-variable] BUILDSTDERR: size_t sz; BUILDSTDERR: ^~ BUILDSTDERR: exx_rhox.c:16:38: warning: unused variable 'icell' [-Wunused-variable] BUILDSTDERR: int i, j, iep, spin, iatm1, iatm2, icell; BUILDSTDERR: ^~~~~ BUILDSTDERR: exx_rhox.c:16:31: warning: unused variable 'iatm2' [-Wunused-variable] BUILDSTDERR: int i, j, iep, spin, iatm1, iatm2, icell; BUILDSTDERR: ^~~~~ BUILDSTDERR: exx_rhox.c:16:24: warning: unused variable 'iatm1' [-Wunused-variable] BUILDSTDERR: int i, j, iep, spin, iatm1, iatm2, icell; BUILDSTDERR: ^~~~~ BUILDSTDERR: exx_rhox.c:15:15: warning: unused variable 'nproc' [-Wunused-variable] BUILDSTDERR: int myrank, nproc; BUILDSTDERR: ^~~~~ BUILDSTDERR: exx_rhox.c:15:7: warning: unused variable 'myrank' [-Wunused-variable] BUILDSTDERR: int myrank, nproc; BUILDSTDERR: ^~~~~~ BUILDSTDERR: exx_rhox.c: In function 'EXX_Input_DM': BUILDSTDERR: exx_rhox.c:92:10: warning: variable 'sz' set but not used [-Wunused-but-set-variable] BUILDSTDERR: size_t sz; BUILDSTDERR: ^~ BUILDSTDERR: exx_rhox.c:87:38: warning: unused variable 'icell' [-Wunused-variable] BUILDSTDERR: int i, j, iep, spin, iatm1, iatm2, icell; BUILDSTDERR: ^~~~~ BUILDSTDERR: exx_rhox.c:87:31: warning: unused variable 'iatm2' [-Wunused-variable] BUILDSTDERR: int i, j, iep, spin, iatm1, iatm2, icell; BUILDSTDERR: ^~~~~ BUILDSTDERR: exx_rhox.c:87:24: warning: unused variable 'iatm1' [-Wunused-variable] BUILDSTDERR: int i, j, iep, spin, iatm1, iatm2, icell; BUILDSTDERR: ^~~~~ BUILDSTDERR: In file included from exx_rhox.c:7: BUILDSTDERR: exx_rhox.c: At top level: BUILDSTDERR: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined BUILDSTDERR: inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); BUILDSTDERR: ^~~~~~~~~~~~~~~~ BUILDSTDERR: exx_rhox.c: In function 'EXX_Input_DM': BUILDSTDERR: exx_rhox.c:163:11: warning: ignoring return value of 'fread', declared with attribute warn_unused_result [-Wunused-result] BUILDSTDERR: fread(&exx_DM[spin][iep][i][j].r, sizeof(double), 1, fp); BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: exx_rhox.c:164:11: warning: ignoring return value of 'fread', declared with attribute warn_unused_result [-Wunused-result] BUILDSTDERR: fread(&exx_DM[spin][iep][i][j].i, sizeof(double), 1, fp); BUILDSTDERR: ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ BUILDSTDERR: In file included from exx_rhox.c:7: BUILDSTDERR: At top level: BUILDSTDERR: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] BUILDSTDERR: static int NBLK=128; BUILDSTDERR: ^~~~ BUILDSTDERR: In file included from exx_rhox.c:7: BUILDSTDERR: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] BUILDSTDERR: static int fundamentalNum[4]={2,3,5,7}; BUILDSTDERR: ^~~~~~~~~~~~~~ BUILDSTDERR: openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] BUILDSTDERR: static int NfundamentalNum=4; BUILDSTDERR: ^~~~~~~~~~~~~~~ BUILDSTDERR: openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] BUILDSTDERR: static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ BUILDSTDERR: ^~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -Dnosse -fopenmp -I./liberi-091216/source -g -c -o liberi-091216/source/eri.o liberi-091216/source/eri.c BUILDSTDERR: liberi-091216/source/eri.c: In function 'ERI_Overlap': BUILDSTDERR: liberi-091216/source/eri.c:133:43: warning: passing argument 5 of 'ERI_LL_Overlap_d' from incompatible pointer type [-Wincompatible-pointer-types] BUILDSTDERR: ERI_LL_Overlap_d(solver, p, dp, alp1, dalp1, alp2, dalp2, cx); BUILDSTDERR: ^~~~~ BUILDSTDERR: In file included from liberi-091216/source/eri.c:14: BUILDSTDERR: liberi-091216/source/eri.h:532:17: note: expected 'const double **' but argument is of type 'double **' BUILDSTDERR: const double *da1[3], BUILDSTDERR: ~~~~~~~~~~~~~~^~~~~~ BUILDSTDERR: liberi-091216/source/eri.c:133:56: warning: passing argument 7 of 'ERI_LL_Overlap_d' from incompatible pointer type [-Wincompatible-pointer-types] BUILDSTDERR: ERI_LL_Overlap_d(solver, p, dp, alp1, dalp1, alp2, dalp2, cx); BUILDSTDERR: ^~~~~ BUILDSTDERR: In file included from liberi-091216/source/eri.c:14: BUILDSTDERR: liberi-091216/source/eri.h:534:17: note: expected 'const double **' but argument is of type 'double **' BUILDSTDERR: const double *da2[3], BUILDSTDERR: ~~~~~~~~~~~~~~^~~~~~ BUILDSTDERR: liberi-091216/source/eri.c:45:26: warning: unused variable 'j' [-Wunused-variable] BUILDSTDERR: int ngrid, lmax, jmax, j; BUILDSTDERR: ^ BUILDSTDERR: liberi-091216/source/eri.c:45:20: warning: variable 'jmax' set but not used [-Wunused-but-set-variable] BUILDSTDERR: int ngrid, lmax, jmax, j; BUILDSTDERR: ^~~~ BUILDSTDERR: liberi-091216/source/eri.c:45:7: warning: variable 'ngrid' set but not used [-Wunused-but-set-variable] BUILDSTDERR: int ngrid, lmax, jmax, j; BUILDSTDERR: ^~~~~ BUILDSTDERR: liberi-091216/source/eri.c: In function 'ERI_Integral': BUILDSTDERR: liberi-091216/source/eri.c:228:35: warning: passing argument 3 of 'ERI_Integral_GL_d' from incompatible pointer type [-Wincompatible-pointer-types] BUILDSTDERR: ERI_Integral_GL_d(solver, I4, dI4, glF, glG, dglF, dglG, BUILDSTDERR: ^~~ BUILDSTDERR: In file included from liberi-091216/source/eri.c:14: BUILDSTDERR: liberi-091216/source/eri.h:574:17: note: expected 'double (*)[3][2]' but argument is of type 'double *' BUILDSTDERR: double dI4[4][3][2], BUILDSTDERR: ~~~~~~~~~~~~~~^~~~~~~~~~~~ BUILDSTDERR: liberi-091216/source/eri.c:228:50: warning: passing argument 6 of 'ERI_Integral_GL_d' from incompatible pointer type [-Wincompatible-pointer-types] BUILDSTDERR: ERI_Integral_GL_d(solver, I4, dI4, glF, glG, dglF, dglG, BUILDSTDERR: ^~~~ BUILDSTDERR: In file included from liberi-091216/source/eri.c:14: BUILDSTDERR: liberi-091216/source/eri.h:577:17: note: expected 'const double **' but argument is of type 'double **' BUILDSTDERR: const double *dF1[3], /* (IN) Overlap matrix */ BUILDSTDERR: ~~~~~~~~~~~~~~^~~~~~ BUILDSTDERR: liberi-091216/source/eri.c:228:56: warning: passing argument 7 of 'ERI_Integral_GL_d' from incompatible pointer type [-Wincompatible-pointer-types] BUILDSTDERR: ERI_Integral_GL_d(solver, I4, dI4, glF, glG, dglF, dglG, BUILDSTDERR: ^~~~ BUILDSTDERR: In file included from liberi-091216/source/eri.c:14: BUILDSTDERR: liberi-091216/source/eri.h:578:17: note: expected 'const double **' but argument is of type 'double **' BUILDSTDERR: const double *dF2[3], /* (IN) */ BUILDSTDERR: ~~~~~~~~~~~~~~^~~~~~ BUILDSTDERR: liberi-091216/source/eri.c:191:23: warning: unused variable 'clk3' [-Wunused-variable] BUILDSTDERR: clock_t clk1, clk2, clk3; BUILDSTDERR: ^~~~ BUILDSTDERR: liberi-091216/source/eri.c:191:17: warning: unused variable 'clk2' [-Wunused-variable] BUILDSTDERR: clock_t clk1, clk2, clk3; BUILDSTDERR: ^~~~ BUILDSTDERR: liberi-091216/source/eri.c:191:11: warning: unused variable 'clk1' [-Wunused-variable] BUILDSTDERR: clock_t clk1, clk2, clk3; BUILDSTDERR: ^~~~ BUILDSTDERR: liberi-091216/source/eri.c: In function 'orbital_T': BUILDSTDERR: liberi-091216/source/eri.c:268:17: warning: variable 'kmesh' set but not used [-Wunused-but-set-variable] BUILDSTDERR: const double *kmesh; BUILDSTDERR: ^~~~~ BUILDSTDERR: At top level: BUILDSTDERR: liberi-091216/source/eri.c:330:15: warning: 'orbital_r' defined but not used [-Wunused-function] BUILDSTDERR: static double orbital_r( BUILDSTDERR: ^~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -Dnosse -fopenmp -I./liberi-091216/source -g -c -o liberi-091216/source/eri_ll.o liberi-091216/source/eri_ll.c BUILDSTDERR: liberi-091216/source/eri_ll.c: In function 'ERI_Required_Size': BUILDSTDERR: liberi-091216/source/eri_ll.c:210:17: warning: variable 'jmax' set but not used [-Wunused-but-set-variable] BUILDSTDERR: int nq, type, jmax; BUILDSTDERR: ^~~~ BUILDSTDERR: liberi-091216/source/eri_ll.c: In function 'ERI_LL_Alpha': BUILDSTDERR: liberi-091216/source/eri_ll.c:597:26: warning: variable 'm1' set but not used [-Wunused-but-set-variable] BUILDSTDERR: int j, j1, j2, ir, l1, m1, l2, m2; BUILDSTDERR: ^~ BUILDSTDERR: liberi-091216/source/eri_ll.c: In function 'ERI_LL_Alpha_d': BUILDSTDERR: liberi-091216/source/eri_ll.c:755:29: warning: variable 'm1' set but not used [-Wunused-but-set-variable] BUILDSTDERR: int i, j, ir, j1, j2, l1, m1, l2, m2; BUILDSTDERR: ^~ BUILDSTDERR: liberi-091216/source/eri_ll.c: In function 'ERI_LL_Overlap': BUILDSTDERR: liberi-091216/source/eri_ll.c:1033:14: warning: unused variable 'j2m' [-Wunused-variable] BUILDSTDERR: const int *j2m = g_itbl_j2m; BUILDSTDERR: ^~~ BUILDSTDERR: liberi-091216/source/eri_ll.c:1032:14: warning: unused variable 'j2l' [-Wunused-variable] BUILDSTDERR: const int *j2l = g_itbl_j2l; BUILDSTDERR: ^~~ BUILDSTDERR: liberi-091216/source/eri_ll.c: In function 'ERI_LL_Overlap_d': BUILDSTDERR: liberi-091216/source/eri_ll.c:1178:49: warning: variable 'm' set but not used [-Wunused-but-set-variable] BUILDSTDERR: int i, j, j1, j2, ir, ia1, ia2, ip, ixyz, l, m; BUILDSTDERR: ^ BUILDSTDERR: liberi-091216/source/eri_ll.c:1178:46: warning: variable 'l' set but not used [-Wunused-but-set-variable] BUILDSTDERR: int i, j, j1, j2, ir, ia1, ia2, ip, ixyz, l, m; BUILDSTDERR: ^ BUILDSTDERR: liberi-091216/source/eri_ll.c: In function 'ERI_Integral_GL': BUILDSTDERR: liberi-091216/source/eri_ll.c:1672:18: warning: unused variable 'gnt_r' [-Wunused-variable] BUILDSTDERR: double k, gnt, gnt_r[2], sum[2], FG[2], int1[2], sum2[2]; BUILDSTDERR: ^~~~~ BUILDSTDERR: liberi-091216/source/eri_ll.c: In function 'ERI_Integral_GL_PrejY': BUILDSTDERR: liberi-091216/source/eri_ll.c:2165:13: warning: unused variable 'z' [-Wunused-variable] BUILDSTDERR: double k, z; BUILDSTDERR: ^ BUILDSTDERR: liberi-091216/source/eri_ll.c: In function 'ERI_Integral_GL_Post': BUILDSTDERR: liberi-091216/source/eri_ll.c:2316:15: warning: unused variable 'sh' [-Wunused-variable] BUILDSTDERR: double gnt, sh, sum; BUILDSTDERR: ^~ BUILDSTDERR: liberi-091216/source/eri_ll.c:2315:41: warning: unused variable 'l2' [-Wunused-variable] BUILDSTDERR: int iR, imR, i, j, j1, j2, ik, l, l1, l2; BUILDSTDERR: ^~ BUILDSTDERR: liberi-091216/source/eri_ll.c:2315:37: warning: unused variable 'l1' [-Wunused-variable] BUILDSTDERR: int iR, imR, i, j, j1, j2, ik, l, l1, l2; BUILDSTDERR: ^~ BUILDSTDERR: liberi-091216/source/eri_ll.c:2314:30: warning: unused variable 'lphase' [-Wunused-variable] BUILDSTDERR: int ngl, lmax, jmax, nmul, lphase; BUILDSTDERR: ^~~~~~ BUILDSTDERR: liberi-091216/source/eri_ll.c: In function 'ERI_Integral_GL_Post2': BUILDSTDERR: liberi-091216/source/eri_ll.c:2413:15: warning: unused variable 'sh' [-Wunused-variable] BUILDSTDERR: double gnt, sh, sum; BUILDSTDERR: ^~ BUILDSTDERR: liberi-091216/source/eri_ll.c:2412:41: warning: unused variable 'l2' [-Wunused-variable] BUILDSTDERR: int iR, imR, i, j, j1, j2, ik, l, l1, l2; BUILDSTDERR: ^~ BUILDSTDERR: liberi-091216/source/eri_ll.c:2412:37: warning: unused variable 'l1' [-Wunused-variable] BUILDSTDERR: int iR, imR, i, j, j1, j2, ik, l, l1, l2; BUILDSTDERR: ^~ BUILDSTDERR: liberi-091216/source/eri_ll.c:2411:30: warning: unused variable 'lphase' [-Wunused-variable] BUILDSTDERR: int ngl, lmax, jmax, nmul, lphase; BUILDSTDERR: ^~~~~~ BUILDSTDERR: liberi-091216/source/eri_ll.c: In function 'ERI_Integral_GL_X': BUILDSTDERR: liberi-091216/source/eri_ll.c:2488:41: warning: unused variable 'l2' [-Wunused-variable] BUILDSTDERR: int iR, imR, i, j, j1, j2, ik, l, l1, l2; BUILDSTDERR: ^~ BUILDSTDERR: liberi-091216/source/eri_ll.c:2488:37: warning: unused variable 'l1' [-Wunused-variable] BUILDSTDERR: int iR, imR, i, j, j1, j2, ik, l, l1, l2; BUILDSTDERR: ^~ BUILDSTDERR: liberi-091216/source/eri_ll.c:2488:7: warning: unused variable 'iR' [-Wunused-variable] BUILDSTDERR: int iR, imR, i, j, j1, j2, ik, l, l1, l2; BUILDSTDERR: ^~ BUILDSTDERR: liberi-091216/source/eri_ll.c:2487:30: warning: unused variable 'lphase' [-Wunused-variable] BUILDSTDERR: int ngl, lmax, jmax, nmul, lphase; BUILDSTDERR: ^~~~~~ BUILDSTDERR: liberi-091216/source/eri_ll.c: In function 'ERI_Size_of_Alpha': BUILDSTDERR: liberi-091216/source/eri_ll.c:375:32: warning: 'ndalp' may be used uninitialized in this function [-Wmaybe-uninitialized] BUILDSTDERR: return sizeof(double)*(ndalp + jmax); BUILDSTDERR: ~~~~~~~^~~~~~~ BUILDSTDERR: liberi-091216/source/eri_ll.c: In function 'ERI_Size_of_Overlap': BUILDSTDERR: liberi-091216/source/eri_ll.c:395:30: warning: 'ndp' may be used uninitialized in this function [-Wmaybe-uninitialized] BUILDSTDERR: return sizeof(double)*(ndp + jmax0); BUILDSTDERR: ~~~~~^~~~~~~~ BUILDSTDERR: liberi-091216/source/eri_ll.c: In function 'ERI_Size_of_GLF': BUILDSTDERR: liberi-091216/source/eri_ll.c:415:32: warning: 'ndglf' may be used uninitialized in this function [-Wmaybe-uninitialized] BUILDSTDERR: return sizeof(double)*(ndglf + jmax0); BUILDSTDERR: ~~~~~~~^~~~~~~~ BUILDSTDERR: liberi-091216/source/eri_ll.c: In function 'ERI_LL_Alpha': BUILDSTDERR: liberi-091216/source/eri_ll.c:632:15: warning: 'ndalp' may be used uninitialized in this function [-Wmaybe-uninitialized] BUILDSTDERR: amax = &alp[ndalp]; BUILDSTDERR: ^ BUILDSTDERR: liberi-091216/source/eri_ll.c: In function 'ERI_LL_Alpha_d': BUILDSTDERR: liberi-091216/source/eri_ll.c:813:3: warning: 'ndalp' may be used uninitialized in this function [-Wmaybe-uninitialized] BUILDSTDERR: for (ia=0; iaM; BUILDSTDERR: ^~~~~ BUILDSTDERR: liberi-091216/source/sbt/log/eri_fsbt.c: In function 'ERI_FSBT_Transform_Output': BUILDSTDERR: liberi-091216/source/sbt/log/eri_fsbt.c:286:10: warning: unused variable 'rho' [-Wunused-variable] BUILDSTDERR: double rho, kap, t, p, c, s, e; BUILDSTDERR: ^~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -Dnosse -fopenmp -I./liberi-091216/source -g -c -o liberi-091216/source/sbt/linear/eri_linfsbt.o liberi-091216/source/sbt/linear/eri_linfsbt.c mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m32 -march=i686 -mtune=generic -msse2 -mfpmath=sse -mstackrealign -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -Dnosse -fopenmp -I./liberi-091216/source -o DosMain.o -c DosMain.c BUILDSTDERR: liberi-091216/source/sbt/linear/eri_linfsbt.c: In function 'segment_cubic': BUILDSTDERR: liberi-091216/source/sbt/linear/eri_linfsbt.c:294:53: warning: unused variable 'c3i' [-Wunused-variable] BUILDSTDERR: double dx, dy, c0r, c0i, c1r, c1i, c2r, c2i, c3r, c3i; BUILDSTDERR: ^~~ BUILDSTDERR: liberi-091216/source/sbt/linear/eri_linfsbt.c:294:48: warning: unused variable 'c3r' [-Wunused-variable] BUILDSTDERR: double dx, dy, c0r, c0i, c1r, c1i, c2r, c2i, c3r, c3i; BUILDSTDERR: ^~~ BUILDSTDERR: liberi-091216/source/sbt/linear/eri_linfsbt.c:294:43: warning: unused variable 'c2i' [-Wunused-variable] BUILDSTDERR: double dx, dy, c0r, c0i, c1r, c1i, c2r, c2i, c3r, c3i; BUILDSTDERR: ^~~ BUILDSTDERR: liberi-091216/source/sbt/linear/eri_linfsbt.c:294:38: warning: unused variable 'c2r' [-Wunused-variable] BUILDSTDERR: double dx, dy, c0r, c0i, c1r, c1i, c2r, c2i, c3r, c3i; BUILDSTDERR: ^~~ BUILDSTDERR: liberi-091216/source/sbt/linear/eri_linfsbt.c:294:33: warning: unused variable 'c1i' [-Wunused-variable] BUILDSTDERR: double dx, dy, c0r, c0i, c1r, c1i, c2r, c2i, c3r, c3i; BUILDSTDERR: ^~~ BUILDSTDERR: liberi-091216/source/sbt/linear/eri_linfsbt.c:294:28: warning: unused variable 'c1r' [-Wunused-variable] BUILDSTDERR: double dx, dy, c0r, c0i, c1r, c1i, c2r, c2i, c3r, c3i; BUILDSTDERR: ^~~ BUILDSTDERR: liberi-091216/source/sbt/linear/eri_linfsbt.c:294:23: warning: unused variable 'c0i' [-Wunused-variable] BUILDSTDERR: double dx, dy, c0r, c0i, c1r, c1i, c2r, c2i, c3r, c3i; BUILDSTDERR: ^~~ BUILDSTDERR: liberi-091216/source/sbt/linear/eri_linfsbt.c:294:18: warning: unused variable 'c0r' [-Wunused-variable] BUILDSTDERR: double dx, dy, c0r, c0i, c1r, c1i, c2r, c2i, c3r, c3i; BUILDSTDERR: ^~~ BUILDSTDERR: liberi-091216/source/sbt/linear/eri_linfsbt.c:294:14: warning: unused variable 'dy' [-Wunused-variable] BUILDSTDERR: double dx, dy, c0r, c0i, c1r, c1i, c2r, c2i, c3r, c3i; BUILDSTDERR: ^~ BUILDSTDERR: liberi-091216/source/sbt/linear/eri_linfsbt.c:294:10: warning: unused variable 'dx' [-Wunused-variable] BUILDSTDERR: double dx, dy, c0r, c0i, c1r, c1i, c2r, c2i, c3r, c3i; BUILDSTDERR: ^~ BUILDSTDERR: liberi-091216/source/sbt/linear/eri_linfsbt.c: In function 'recsum_cubic_twoway_new': BUILDSTDERR: liberi-091216/source/sbt/linear/eri_linfsbt.c:454:40: warning: unused variable 'dn7' [-Wunused-variable] BUILDSTDERR: double dn1, dn2, dn3, dn4, dn5, dn6, dn7; BUILDSTDERR: ^~~ BUILDSTDERR: liberi-091216/source/sbt/linear/eri_linfsbt.c: In function 'recsum_cubic_upward_new': BUILDSTDERR: liberi-091216/source/sbt/linear/eri_linfsbt.c:602:40: warning: unused variable 'dn7' [-Wunused-variable] BUILDSTDERR: double dn1, dn2, dn3, dn4, dn5, dn6, dn7; BUILDSTDERR: ^~~ BUILDSTDERR: liberi-091216/source/sbt/linear/eri_linfsbt.c:600:13: warning: unused variable 'j' [-Wunused-variable] BUILDSTDERR: int n, i, j; BUILDSTDERR: ^ BUILDSTDERR: liberi-091216/source/sbt/linear/eri_linfsbt.c: In function 'calculate_gamma': BUILDSTDERR: liberi-091216/source/sbt/linear/eri_linfsbt.c:793:42: warning: unused variable 'g7' [-Wunused-variable] BUILDSTDERR: double x, dx, tmp, g2, g3, g4, g5, g6, g7; BUILDSTDERR: ^~ BUILDSTDERR: liberi-091216/source/sbt/linear/eri_linfsbt.c:793:38: warning: unused variable 'g6' [-Wunused-variable] BUILDSTDERR: double x, dx, tmp, g2, g3, g4, g5, g6, g7; BUILDSTDERR: ^~ BUILDSTDERR: liberi-091216/source/sbt/linear/eri_linfsbt.c:793:34: warning: unused variable 'g5' [-Wunused-variable] BUILDSTDERR: double x, dx, tmp, g2, g3, g4, g5, g6, g7; BUILDSTDERR: ^~ BUILDSTDERR: liberi-091216/source/sbt/linear/eri_linfsbt.c:793:30: warning: unused variable 'g4' [-Wunused-variable] BUILDSTDERR: double x, dx, tmp, g2, g3, g4, g5, g6, g7; BUILDSTDERR: ^~ BUILDSTDERR: liberi-091216/source/sbt/linear/eri_linfsbt.c:793:26: warning: unused variable 'g3' [-Wunused-variable] BUILDSTDERR: double x, dx, tmp, g2, g3, g4, g5, g6, g7; BUILDSTDERR: ^~ BUILDSTDERR: liberi-091216/source/sbt/linear/eri_linfsbt.c:793:22: warning: unused variable 'g2' [-Wunused-variable] BUILDSTDERR: double x, dx, tmp, g2, g3, g4, g5, g6, g7; BUILDSTDERR: ^~ BUILDSTDERR: liberi-091216/source/sbt/linear/eri_linfsbt.c:793:17: warning: unused variable 'tmp' [-Wunused-variable] BUILDSTDERR: double x, dx, tmp, g2, g3, g4, g5, g6, g7; BUILDSTDERR: ^~~ BUILDSTDERR: liberi-091216/source/sbt/linear/eri_linfsbt.c:793:10: warning: unused variable 'x' [-Wunused-variable] BUILDSTDERR: double x, dx, tmp, g2, g3, g4, g5, g6, g7; BUILDSTDERR: ^ BUILDSTDERR: liberi-091216/source/sbt/linear/eri_linfsbt.c: In function 'transform_switch': BUILDSTDERR: liberi-091216/source/sbt/linear/eri_linfsbt.c:941:17: warning: unused variable 'iodd' [-Wunused-variable] BUILDSTDERR: int n, ieven, iodd; BUILDSTDERR: ^~~~ BUILDSTDERR: liberi-091216/source/sbt/linear/eri_linfsbt.c:941:10: warning: unused variable 'ieven' [-Wunused-variable] BUILDSTDERR: int n, ieven, iodd; BUILDSTDERR: ^~~~~ BUILDSTDERR: liberi-091216/source/sbt/linear/eri_linfsbt.c:941:7: warning: unused variable 'n' [-Wunused-variable] BUILDSTDERR: int n, ieven, iodd; BUILDSTDERR: ^ BUILDSTDERR: liberi-091216/source/sbt/linear/eri_linfsbt.c: In function 'transform_in': BUILDSTDERR: liberi-091216/source/sbt/linear/eri_linfsbt.c:961:7: warning: unused variable 'i' [-Wunused-variable] BUILDSTDERR: int i; BUILDSTDERR: ^ BUILDSTDERR: liberi-091216/source/sbt/linear/eri_linfsbt.c: In function 'transform_out': BUILDSTDERR: liberi-091216/source/sbt/linear/eri_linfsbt.c:999:22: warning: unused variable 'twon' [-Wunused-variable] BUILDSTDERR: double fact, twop, twon; BUILDSTDERR: ^~~~ BUILDSTDERR: liberi-091216/source/sbt/linear/eri_linfsbt.c:999:16: warning: unused variable 'twop' [-Wunused-variable] BUILDSTDERR: double fact, twop, twon; BUILDSTDERR: ^~~~ BUILDSTDERR: liberi-091216/source/sbt/linear/eri_linfsbt.c:999:10: warning: unused variable 'fact' [-Wunused-variable] BUILDSTDERR: double fact, twop, twon; BUILDSTDERR: ^~~~ BUILDSTDERR: DosMain.c: In function 'Dos_Histgram': BUILDSTDERR: DosMain.c:372:8: warning: unused variable 'fp_buf' [-Wunused-variable] BUILDSTDERR: char fp_buf[fp_bsize]; /* setvbuf */ BUILDSTDERR: ^~~~~~ BUILDSTDERR: DosMain.c: In function 'Dos_Gaussian': BUILDSTDERR: DosMain.c:487:8: warning: unused variable 'fp_buf' [-Wunused-variable] BUILDSTDERR: char fp_buf[fp_bsize]; /* setvbuf */ BUILDSTDERR: ^~~~~~ BUILDSTDERR: DosMain.c: In function 'DosDC_Gaussian': BUILDSTDERR: DosMain.c:667:8: warning: unused variable 'fp_buf' [-Wunused-variable] BUILDSTDERR: char fp_buf[fp_bsize]; /* setvbuf */ BUILDSTDERR: ^~~~~~ BUILDSTDERR: DosMain.c:660:16: warning: unused variable 'k' [-Wunused-variable] BUILDSTDERR: int spin,i,j,k,ieg,iecenter; BUILDSTDERR: ^ BUILDSTDERR: DosMain.c:660:14: warning: unused variable 'j' [-Wunused-variable] BUILDSTDERR: int spin,i,j,k,ieg,iecenter; BUILDSTDERR: ^ BUILDSTDERR: DosMain.c: In function 'Dos_NEGF': BUILDSTDERR: DosMain.c:839:8: warning: unused variable 'fp_buf' [-Wunused-variable] BUILDSTDERR: char fp_buf[fp_bsize]; /* setvbuf */ BUILDSTDERR: ^~~~~~ BUILDSTDERR: DosMain.c:832:18: warning: unused variable 'factor' [-Wunused-variable] BUILDSTDERR: double eg,x,xa,factor,wval; BUILDSTDERR: ^~~~~~ BUILDSTDERR: DosMain.c:832:15: warning: unused variable 'xa' [-Wunused-variable] BUILDSTDERR: double eg,x,xa,factor,wval; BUILDSTDERR: ^~ BUILDSTDERR: DosMain.c:832:13: warning: unused variable 'x' [-Wunused-variable] BUILDSTDERR: double eg,x,xa,factor,wval; BUILDSTDERR: ^ BUILDSTDERR: DosMain.c:832:10: warning: unused variable 'eg' [-Wunused-variable] BUILDSTDERR: double eg,x,xa,factor,wval; BUILDSTDERR: ^~ BUILDSTDERR: DosMain.c:830:22: warning: unused variable 'iecenter' [-Wunused-variable] BUILDSTDERR: int spin,i,j,k,ieg,iecenter; BUILDSTDERR: ^~~~~~~~ BUILDSTDERR: DosMain.c:828:7: warning: unused variable 'iewidth' [-Wunused-variable] BUILDSTDERR: int iewidth,ie; BUILDSTDERR: ^~~~~~~ BUILDSTDERR: DosMain.c:827:10: warning: unused variable 'pi2' [-Wunused-variable] BUILDSTDERR: double pi2; BUILDSTDERR: ^~~ BUILDSTDERR: DosMain.c: In function 'Dos_Tetrahedron': BUILDSTDERR: DosMain.c:986:8: warning: unused variable 'fp_buf' [-Wunused-variable] BUILDSTDERR: char fp_buf[fp_bsize]; /* setvbuf */ BUILDSTDERR: ^~~~~~ BUILDSTDERR: DosMain.c: In function 'Spectra_Gaussian': BUILDSTDERR: DosMain.c:1179:8: warning: unused variable 'fp_buf' [-Wunused-variable] BUILDSTDERR: char fp_buf[fp_bsize]; /* setvbuf */ BUILDSTDERR: ^~~~~~ BUILDSTDERR: DosMain.c:1175:28: warning: unused variable 'dE' [-Wunused-variable] BUILDSTDERR: double dossum[2],MulP[5],dE; BUILDSTDERR: ^~ BUILDSTDERR: DosMain.c:1175:20: warning: unused variable 'MulP' [-Wunused-variable] BUILDSTDERR: double dossum[2],MulP[5],dE; BUILDSTDERR: ^~~~ BUILDSTDERR: DosMain.c: In function 'SpectraDC_Gaussian': BUILDSTDERR: DosMain.c:1537:8: warning: unused variable 'fp_buf' [-Wunused-variable] BUILDSTDERR: char fp_buf[fp_bsize]; /* setvbuf */ BUILDSTDERR: ^~~~~~ BUILDSTDERR: DosMain.c:1528:14: warning: unused variable 'i_Dos' [-Wunused-variable] BUILDSTDERR: int N_Dos, i_Dos[10]; BUILDSTDERR: ^~~~~ BUILDSTDERR: DosMain.c:1528:7: warning: unused variable 'N_Dos' [-Wunused-variable] BUILDSTDERR: int N_Dos, i_Dos[10]; BUILDSTDERR: ^~~~~ BUILDSTDERR: DosMain.c:1526:15: warning: unused variable 'rval' [-Wunused-variable] BUILDSTDERR: double eg,x,rval,xa,tmp1; BUILDSTDERR: ^~~~ BUILDSTDERR: DosMain.c:1524:16: warning: unused variable 'k' [-Wunused-variable] BUILDSTDERR: int i,spin,j,k; BUILDSTDERR: ^ BUILDSTDERR: DosMain.c:1524:14: warning: unused variable 'j' [-Wunused-variable] BUILDSTDERR: int i,spin,j,k; BUILDSTDERR: ^ BUILDSTDERR: DosMain.c: In function 'Spectra_Tetrahedron': BUILDSTDERR: DosMain.c:1854:8: warning: unused variable 'fp_buf' [-Wunused-variable] BUILDSTDERR: char fp_buf[fp_bsize]; /* setvbuf */ BUILDSTDERR: ^~~~~~ BUILDSTDERR: DosMain.c: In function 'Spectra_NEGF': BUILDSTDERR: DosMain.c:2317:8: warning: unused variable 'fp_buf' [-Wunused-variable] BUILDSTDERR: char fp_buf[fp_bsize]; /* setvbuf */ BUILDSTDERR: ^~~~~~ BUILDSTDERR: DosMain.c:2313:28: warning: unused variable 'dE' [-Wunused-variable] BUILDSTDERR: double dossum[2],MulP[5],dE; BUILDSTDERR: ^~ BUILDSTDERR: DosMain.c:2313:20: warning: unused variable 'MulP' [-Wunused-variable] BUILDSTDERR: double dossum[2],MulP[5],dE; BUILDSTDERR: ^~~~ BUILDSTDERR: DosMain.c:2310:19: warning: unused variable 'iecenter' [-Wunused-variable] BUILDSTDERR: int iewidth,ie,iecenter; BUILDSTDERR: ^~~~~~~~ BUILDSTDERR: DosMain.c:2310:8: warning: unused variable 'iewidth' [-Wunused-variable] BUILDSTDERR: int iewidth,ie,iecenter; BUILDSTDERR: ^~~~~~~ BUILDSTDERR: DosMain.c:2309:14: warning: unused variable 'factor' [-Wunused-variable] BUILDSTDERR: double pi2,factor; BUILDSTDERR: ^~~~~~ BUILDSTDERR: DosMain.c:2309:10: warning: unused variable 'pi2' [-Wunused-variable] BUILDSTDERR: double pi2,factor; BUILDSTDERR: ^~~ BUILDSTDERR: DosMain.c:2306:20: warning: unused variable 'xa' [-Wunused-variable] BUILDSTDERR: double eg,x,rval,xa; BUILDSTDERR: ^~ BUILDSTDERR: DosMain.c:2306:13: warning: unused variable 'x' [-Wunused-variable] BUILDSTDERR: double eg,x,rval,xa; BUILDSTDERR: ^ BUILDSTDERR: DosMain.c:2306:10: warning: unused variable 'eg' [-Wunused-variable] BUILDSTDERR: double eg,x,rval,xa; BUILDSTDERR: ^~ BUILDSTDERR: DosMain.c: In function 'input_file_eg': BUILDSTDERR: DosMain.c:2699:9: warning: suggest parentheses around assignment used as truth value [-Wparentheses] BUILDSTDERR: if (fp=input_find(" Your input file was normally read. The system includes 2 species and 12 atoms. ******************************************************* PAO and VPS ******************************************************* PAOs of species H were normally found. PAOs of species C were normally found. VPSs of species H were normally found. H_CA13.vps is j-dependent. In case of scf.SpinOrbit.Coupling=off, j-dependent pseudo potentials are averaged by j-degeneracy, which corresponds to a scalar relativistic treatment. VPSs of species C were normally found. C_CA13.vps is j-dependent. In case of scf.SpinOrbit.Coupling=off, j-dependent pseudo potentials are averaged by j-degeneracy, which corresponds to a scalar relativistic treatment. ******************************************************* Fourier transform of PAO and projectors of VNL ******************************************************* Fourier transform of pseudo atomic orbitals Fourier transform of non-local projectors Fourier transform of VNA separable projectors Fourier transform of VNA potentials Fourier transform of product of PAOs ******************************************************* Allocation of atoms to proccesors at MD_iter= 1 ******************************************************* proc = 0 # of atoms= 12 estimated weight= 12.00000 ******************************************************* Analysis of neighbors and setting of grids ******************************************************* TFNAN= 132 Average FNAN= 11.00000 TSNAN= 0 Average SNAN= 0.00000 CpyCell= 1 ct_AN= 1 FNAN SNAN 11 0 CpyCell= 1 ct_AN= 2 FNAN SNAN 11 0 CpyCell= 1 ct_AN= 3 FNAN SNAN 11 0 CpyCell= 1 ct_AN= 4 FNAN SNAN 11 0 CpyCell= 1 ct_AN= 5 FNAN SNAN 11 0 CpyCell= 1 ct_AN= 6 FNAN SNAN 11 0 CpyCell= 1 ct_AN= 7 FNAN SNAN 11 0 CpyCell= 1 ct_AN= 8 FNAN SNAN 11 0 CpyCell= 1 ct_AN= 9 FNAN SNAN 11 0 CpyCell= 1 ct_AN= 10 FNAN SNAN 11 0 CpyCell= 1 ct_AN= 11 FNAN SNAN 11 0 CpyCell= 1 ct_AN= 12 FNAN SNAN 11 0 TFNAN= 132 Average FNAN= 11.00000 TSNAN= 0 Average SNAN= 0.00000 CpyCell= 2 ct_AN= 1 FNAN SNAN 11 0 CpyCell= 2 ct_AN= 2 FNAN SNAN 11 0 CpyCell= 2 ct_AN= 3 FNAN SNAN 11 0 CpyCell= 2 ct_AN= 4 FNAN SNAN 11 0 CpyCell= 2 ct_AN= 5 FNAN SNAN 11 0 CpyCell= 2 ct_AN= 6 FNAN SNAN 11 0 CpyCell= 2 ct_AN= 7 FNAN SNAN 11 0 CpyCell= 2 ct_AN= 8 FNAN SNAN 11 0 CpyCell= 2 ct_AN= 9 FNAN SNAN 11 0 CpyCell= 2 ct_AN= 10 FNAN SNAN 11 0 CpyCell= 2 ct_AN= 11 FNAN SNAN 11 0 CpyCell= 2 ct_AN= 12 FNAN SNAN 11 0 TFNAN= 132 Average FNAN= 11.00000 TSNAN= 0 Average SNAN= 0.00000 CpyCell= 2 ct_AN= 1 FNAN SNAN 11 0 CpyCell= 2 ct_AN= 2 FNAN SNAN 11 0 CpyCell= 2 ct_AN= 3 FNAN SNAN 11 0 CpyCell= 2 ct_AN= 4 FNAN SNAN 11 0 CpyCell= 2 ct_AN= 5 FNAN SNAN 11 0 CpyCell= 2 ct_AN= 6 FNAN SNAN 11 0 CpyCell= 2 ct_AN= 7 FNAN SNAN 11 0 CpyCell= 2 ct_AN= 8 FNAN SNAN 11 0 CpyCell= 2 ct_AN= 9 FNAN SNAN 11 0 CpyCell= 2 ct_AN= 10 FNAN SNAN 11 0 CpyCell= 2 ct_AN= 11 FNAN SNAN 11 0 CpyCell= 2 ct_AN= 12 FNAN SNAN 11 0 The system is molecule. lattice vectors (bohr) A = 24.566437851526, 0.000000000000, 0.000000000000 B = 0.000000000000, 24.566437851526, 0.000000000000 C = 0.000000000000, 0.000000000000, 13.228081920052 reciprocal lattice vectors (bohr^-1) RA = 0.255762978139, 0.000000000000, 0.000000000000 RB = 0.000000000000, 0.255762978139, 0.000000000000 RC = 0.000000000000, 0.000000000000, 0.474988387973 Grid_Origin -12.173547013257 -12.173547643166 -6.503806944026 Cell_Volume = 7983.277982894211 (Bohr^3) GridVol = 0.010607033885 (Bohr^3) Grid_Origin -12.173547013257 -12.173547643166 -6.503806944026 Cell_Volume = 7983.277982894211 (Bohr^3) GridVol = 0.010607033885 (Bohr^3) Info. of cutoff energy and num. of grids lattice vectors (bohr) A = 24.566437851526, 0.000000000000, 0.000000000000 B = 0.000000000000, 24.566437851526, 0.000000000000 C = 0.000000000000, 0.000000000000, 13.228081920052 reciprocal lattice vectors (bohr^-1) RA = 0.255762978139, 0.000000000000, 0.000000000000 RB = 0.000000000000, 0.255762978139, 0.000000000000 RC = 0.000000000000, 0.000000000000, 0.474988387973 Required cutoff energy (Ryd) for 3D-grids = 200.0000 Used cutoff energy (Ryd) for 3D-grids = 205.1405, 205.1405, 203.0526 Num. of grids of a-, b-, and c-axes = 112, 112, 60 Grid_Origin -12.173547013257 -12.173547643166 -6.503806944026 Cell_Volume = 7983.277982894211 (Bohr^3) GridVol = 0.010607033885 (Bohr^3) Cell vectors (bohr) of the grid cell (gtv) gtv_a = 0.219343195103, 0.000000000000, 0.000000000000 gtv_b = 0.000000000000, 0.219343195103, 0.000000000000 gtv_c = 0.000000000000, 0.000000000000, 0.220468032001 |gtv_a| = 0.219343195103 |gtv_b| = 0.219343195103 |gtv_c| = 0.220468032001 Num. of grids overlapping with atom 1 = 49344 Num. of grids overlapping with atom 2 = 49354 Num. of grids overlapping with atom 3 = 49362 Num. of grids overlapping with atom 4 = 49344 Num. of grids overlapping with atom 5 = 49354 Num. of grids overlapping with atom 6 = 49362 Num. of grids overlapping with atom 7 = 49346 Num. of grids overlapping with atom 8 = 49352 Num. of grids overlapping with atom 9 = 49360 Num. of grids overlapping with atom 10 = 49346 Num. of grids overlapping with atom 11 = 49352 Num. of grids overlapping with atom 12 = 49360 ******************************************************* SCF calculation at MD = 1 ******************************************************* Calculation of the overlap matrix Calculation of the nonlocal matrix Calculation of the VNA projector matrix ******************* MD= 1 SCF= 1 ******************* Solving the eigenvalue problem... 1 C MulP 1.9963 1.9963 sum 3.9926 2 C MulP 1.9963 1.9963 sum 3.9925 3 C MulP 1.9963 1.9963 sum 3.9925 4 C MulP 1.9963 1.9963 sum 3.9926 5 C MulP 1.9963 1.9963 sum 3.9925 6 C MulP 1.9963 1.9963 sum 3.9925 7 H MulP 0.5037 0.5037 sum 1.0075 8 H MulP 0.5037 0.5037 sum 1.0075 9 H MulP 0.5037 0.5037 sum 1.0075 10 H MulP 0.5037 0.5037 sum 1.0075 11 H MulP 0.5037 0.5037 sum 1.0075 12 H MulP 0.5037 0.5037 sum 1.0075 Sum of MulP: up = 15.00000 down = 15.00000 total= 30.00000 ideal(neutral)= 30.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.300000000000 Uele = -11.807087965685 dUele = 1.000000000000 NormRD = 1.000000000000 Criterion = 0.000000001000 ******************* MD= 1 SCF= 2 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.0147 2.0147 sum 4.0293 2 C MulP 2.0147 2.0147 sum 4.0293 3 C MulP 2.0147 2.0147 sum 4.0293 4 C MulP 2.0147 2.0147 sum 4.0293 5 C MulP 2.0147 2.0147 sum 4.0293 6 C MulP 2.0146 2.0146 sum 4.0293 7 H MulP 0.4853 0.4853 sum 0.9707 8 H MulP 0.4853 0.4853 sum 0.9707 9 H MulP 0.4853 0.4853 sum 0.9707 10 H MulP 0.4853 0.4853 sum 0.9707 11 H MulP 0.4853 0.4853 sum 0.9707 12 H MulP 0.4853 0.4853 sum 0.9707 Sum of MulP: up = 15.00000 down = 15.00000 total= 30.00000 ideal(neutral)= 30.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.070030602526 Uele = -12.281188255886 dUele = 0.474100290201 NormRD = 1.812137268648 Criterion = 0.000000001000 ******************* MD= 1 SCF= 3 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.2420 2.2420 sum 4.4840 2 C MulP 2.2420 2.2420 sum 4.4840 3 C MulP 2.2420 2.2420 sum 4.4840 4 C MulP 2.2420 2.2420 sum 4.4840 5 C MulP 2.2420 2.2420 sum 4.4840 6 C MulP 2.2420 2.2420 sum 4.4840 7 H MulP 0.2580 0.2580 sum 0.5160 8 H MulP 0.2580 0.2580 sum 0.5160 9 H MulP 0.2580 0.2580 sum 0.5160 10 H MulP 0.2580 0.2580 sum 0.5160 11 H MulP 0.2580 0.2580 sum 0.5160 12 H MulP 0.2580 0.2580 sum 0.5160 Sum of MulP: up = 15.00000 down = 15.00000 total= 30.00000 ideal(neutral)= 30.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.121515339643 Uele = -18.453719725612 dUele = 6.172531469725 NormRD = 1.179545748085 Criterion = 0.000000001000 ******************* MD= 1 SCF= 4 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.2331 2.2331 sum 4.4662 2 C MulP 2.2331 2.2331 sum 4.4662 3 C MulP 2.2331 2.2331 sum 4.4661 4 C MulP 2.2331 2.2331 sum 4.4662 5 C MulP 2.2331 2.2331 sum 4.4662 6 C MulP 2.2331 2.2331 sum 4.4661 7 H MulP 0.2669 0.2669 sum 0.5338 8 H MulP 0.2669 0.2669 sum 0.5338 9 H MulP 0.2669 0.2669 sum 0.5339 10 H MulP 0.2669 0.2669 sum 0.5338 11 H MulP 0.2669 0.2669 sum 0.5338 12 H MulP 0.2669 0.2669 sum 0.5339 Sum of MulP: up = 15.00000 down = 15.00000 total= 30.00000 ideal(neutral)= 30.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.400000000000 Uele = -18.212665837341 dUele = 0.241053888271 NormRD = 0.991005702620 Criterion = 0.000000001000 ******************* MD= 1 SCF= 5 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.1656 2.1656 sum 4.3311 2 C MulP 2.1656 2.1656 sum 4.3311 3 C MulP 2.1656 2.1656 sum 4.3311 4 C MulP 2.1656 2.1656 sum 4.3311 5 C MulP 2.1656 2.1656 sum 4.3311 6 C MulP 2.1656 2.1656 sum 4.3311 7 H MulP 0.3344 0.3344 sum 0.6689 8 H MulP 0.3344 0.3344 sum 0.6689 9 H MulP 0.3344 0.3344 sum 0.6689 10 H MulP 0.3344 0.3344 sum 0.6689 11 H MulP 0.3344 0.3344 sum 0.6689 12 H MulP 0.3344 0.3344 sum 0.6689 Sum of MulP: up = 15.00000 down = 15.00000 total= 30.00000 ideal(neutral)= 30.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.400000000000 Uele = -16.422350905368 dUele = 1.790314931973 NormRD = 0.269366427837 Criterion = 0.000000001000 ******************* MD= 1 SCF= 6 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.1468 2.1468 sum 4.2936 2 C MulP 2.1468 2.1468 sum 4.2936 3 C MulP 2.1468 2.1468 sum 4.2936 4 C MulP 2.1468 2.1468 sum 4.2936 5 C MulP 2.1468 2.1468 sum 4.2936 6 C MulP 2.1468 2.1468 sum 4.2936 7 H MulP 0.3532 0.3532 sum 0.7064 8 H MulP 0.3532 0.3532 sum 0.7064 9 H MulP 0.3532 0.3532 sum 0.7064 10 H MulP 0.3532 0.3532 sum 0.7064 11 H MulP 0.3532 0.3532 sum 0.7064 12 H MulP 0.3532 0.3532 sum 0.7064 Sum of MulP: up = 15.00000 down = 15.00000 total= 30.00000 ideal(neutral)= 30.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.400000000000 Uele = -15.939028795326 dUele = 0.483322110041 NormRD = 0.085294615504 Criterion = 0.000000001000 ******************* MD= 1 SCF= 7 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.1400 2.1400 sum 4.2801 2 C MulP 2.1400 2.1400 sum 4.2801 3 C MulP 2.1400 2.1400 sum 4.2801 4 C MulP 2.1400 2.1400 sum 4.2801 5 C MulP 2.1400 2.1400 sum 4.2801 6 C MulP 2.1400 2.1400 sum 4.2801 7 H MulP 0.3600 0.3600 sum 0.7199 8 H MulP 0.3600 0.3600 sum 0.7199 9 H MulP 0.3600 0.3600 sum 0.7199 10 H MulP 0.3600 0.3600 sum 0.7199 11 H MulP 0.3600 0.3600 sum 0.7199 12 H MulP 0.3600 0.3600 sum 0.7199 Sum of MulP: up = 15.00000 down = 15.00000 total= 30.00000 ideal(neutral)= 30.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.400000000000 Uele = -15.762689363080 dUele = 0.176339432247 NormRD = 0.013940119035 Criterion = 0.000000001000 ******************* MD= 1 SCF= 8 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.1401 2.1401 sum 4.2801 2 C MulP 2.1400 2.1400 sum 4.2801 3 C MulP 2.1400 2.1400 sum 4.2801 4 C MulP 2.1401 2.1401 sum 4.2801 5 C MulP 2.1400 2.1400 sum 4.2801 6 C MulP 2.1400 2.1400 sum 4.2801 7 H MulP 0.3599 0.3599 sum 0.7199 8 H MulP 0.3600 0.3600 sum 0.7199 9 H MulP 0.3600 0.3600 sum 0.7199 10 H MulP 0.3599 0.3599 sum 0.7199 11 H MulP 0.3600 0.3600 sum 0.7199 12 H MulP 0.3600 0.3600 sum 0.7199 Sum of MulP: up = 15.00000 down = 15.00000 total= 30.00000 ideal(neutral)= 30.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.400000000000 Uele = -15.761114206024 dUele = 0.001575157056 NormRD = 0.000432494761 Criterion = 0.000000001000 ******************* MD= 1 SCF= 9 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.1400 2.1400 sum 4.2801 2 C MulP 2.1400 2.1400 sum 4.2801 3 C MulP 2.1400 2.1400 sum 4.2801 4 C MulP 2.1400 2.1400 sum 4.2801 5 C MulP 2.1400 2.1400 sum 4.2801 6 C MulP 2.1400 2.1400 sum 4.2801 7 H MulP 0.3600 0.3600 sum 0.7199 8 H MulP 0.3600 0.3600 sum 0.7199 9 H MulP 0.3600 0.3600 sum 0.7199 10 H MulP 0.3600 0.3600 sum 0.7199 11 H MulP 0.3600 0.3600 sum 0.7199 12 H MulP 0.3600 0.3600 sum 0.7199 Sum of MulP: up = 15.00000 down = 15.00000 total= 30.00000 ideal(neutral)= 30.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.400000000000 Uele = -15.760835299661 dUele = 0.000278906363 NormRD = 0.000041636876 Criterion = 0.000000001000 ******************* MD= 1 SCF=10 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.1401 2.1401 sum 4.2801 2 C MulP 2.1400 2.1400 sum 4.2801 3 C MulP 2.1400 2.1400 sum 4.2801 4 C MulP 2.1400 2.1400 sum 4.2801 5 C MulP 2.1400 2.1400 sum 4.2801 6 C MulP 2.1400 2.1400 sum 4.2801 7 H MulP 0.3599 0.3599 sum 0.7199 8 H MulP 0.3600 0.3600 sum 0.7199 9 H MulP 0.3600 0.3600 sum 0.7199 10 H MulP 0.3599 0.3599 sum 0.7199 11 H MulP 0.3600 0.3600 sum 0.7199 12 H MulP 0.3600 0.3600 sum 0.7199 Sum of MulP: up = 15.00000 down = 15.00000 total= 30.00000 ideal(neutral)= 30.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.400000000000 Uele = -15.760905033520 dUele = 0.000069733859 NormRD = 0.000030036148 Criterion = 0.000000001000 ******************* MD= 1 SCF=11 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.1400 2.1400 sum 4.2801 2 C MulP 2.1400 2.1400 sum 4.2801 3 C MulP 2.1400 2.1400 sum 4.2801 4 C MulP 2.1400 2.1400 sum 4.2801 5 C MulP 2.1400 2.1400 sum 4.2801 6 C MulP 2.1400 2.1400 sum 4.2801 7 H MulP 0.3599 0.3599 sum 0.7199 8 H MulP 0.3600 0.3600 sum 0.7199 9 H MulP 0.3600 0.3600 sum 0.7199 10 H MulP 0.3599 0.3599 sum 0.7199 11 H MulP 0.3600 0.3600 sum 0.7199 12 H MulP 0.3600 0.3600 sum 0.7199 Sum of MulP: up = 15.00000 down = 15.00000 total= 30.00000 ideal(neutral)= 30.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.400000000000 Uele = -15.760907379201 dUele = 0.000002345681 NormRD = 0.000002030240 Criterion = 0.000000001000 ******************* MD= 1 SCF=12 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.1400 2.1400 sum 4.2801 2 C MulP 2.1400 2.1400 sum 4.2801 3 C MulP 2.1400 2.1400 sum 4.2801 4 C MulP 2.1400 2.1400 sum 4.2801 5 C MulP 2.1400 2.1400 sum 4.2801 6 C MulP 2.1400 2.1400 sum 4.2801 7 H MulP 0.3599 0.3599 sum 0.7199 8 H MulP 0.3600 0.3600 sum 0.7199 9 H MulP 0.3600 0.3600 sum 0.7199 10 H MulP 0.3599 0.3599 sum 0.7199 11 H MulP 0.3600 0.3600 sum 0.7199 12 H MulP 0.3600 0.3600 sum 0.7199 Sum of MulP: up = 15.00000 down = 15.00000 total= 30.00000 ideal(neutral)= 30.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.400000000000 Uele = -15.760906658715 dUele = 0.000000720486 NormRD = 0.000001351631 Criterion = 0.000000001000 ******************* MD= 1 SCF=13 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.1400 2.1400 sum 4.2801 2 C MulP 2.1400 2.1400 sum 4.2801 3 C MulP 2.1400 2.1400 sum 4.2801 4 C MulP 2.1400 2.1400 sum 4.2801 5 C MulP 2.1400 2.1400 sum 4.2801 6 C MulP 2.1400 2.1400 sum 4.2801 7 H MulP 0.3599 0.3599 sum 0.7199 8 H MulP 0.3600 0.3600 sum 0.7199 9 H MulP 0.3600 0.3600 sum 0.7199 10 H MulP 0.3599 0.3599 sum 0.7199 11 H MulP 0.3600 0.3600 sum 0.7199 12 H MulP 0.3600 0.3600 sum 0.7199 Sum of MulP: up = 15.00000 down = 15.00000 total= 30.00000 ideal(neutral)= 30.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.400000000000 Uele = -15.760906285770 dUele = 0.000000372945 NormRD = 0.000000006367 Criterion = 0.000000001000 ******************* MD= 1 SCF=14 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.1400 2.1400 sum 4.2801 2 C MulP 2.1400 2.1400 sum 4.2801 3 C MulP 2.1400 2.1400 sum 4.2801 4 C MulP 2.1400 2.1400 sum 4.2801 5 C MulP 2.1400 2.1400 sum 4.2801 6 C MulP 2.1400 2.1400 sum 4.2801 7 H MulP 0.3599 0.3599 sum 0.7199 8 H MulP 0.3600 0.3600 sum 0.7199 9 H MulP 0.3600 0.3600 sum 0.7199 10 H MulP 0.3599 0.3599 sum 0.7199 11 H MulP 0.3600 0.3600 sum 0.7199 12 H MulP 0.3600 0.3600 sum 0.7199 Sum of MulP: up = 15.00000 down = 15.00000 total= 30.00000 ideal(neutral)= 30.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.400000000000 Uele = -15.760906279840 dUele = 0.000000005929 NormRD = 0.000000002436 Criterion = 0.000000001000 ******************* MD= 1 SCF=15 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.1400 2.1400 sum 4.2801 2 C MulP 2.1400 2.1400 sum 4.2801 3 C MulP 2.1400 2.1400 sum 4.2801 4 C MulP 2.1400 2.1400 sum 4.2801 5 C MulP 2.1400 2.1400 sum 4.2801 6 C MulP 2.1400 2.1400 sum 4.2801 7 H MulP 0.3599 0.3599 sum 0.7199 8 H MulP 0.3600 0.3600 sum 0.7199 9 H MulP 0.3600 0.3600 sum 0.7199 10 H MulP 0.3599 0.3599 sum 0.7199 11 H MulP 0.3600 0.3600 sum 0.7199 12 H MulP 0.3600 0.3600 sum 0.7199 Sum of MulP: up = 15.00000 down = 15.00000 total= 30.00000 ideal(neutral)= 30.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.400000000000 Uele = -15.760906280353 dUele = 0.000000000513 NormRD = 0.000000001759 Criterion = 0.000000001000 Force calculation Force calculation #1 Force calculation #2 Force calculation #3 Force calculation #4 Force calculation #5 Total Energy Force calculation #6 Force calculation #7 ******************************************************* Dipole moment (Debye) ******************************************************* Absolute D 0.00001883 Dx Dy Dz Total 0.00001166 0.00001478 -0.00000000 Core -0.00004803 -0.00009606 0.00000000 Electron 0.00005969 0.00011085 -0.00000000 Back ground -0.00000000 0.00000000 -0.00000000 ******************************************************* Total Energy (Hartree) at MD = 1 ******************************************************* Uele = -15.760906280353 Ukin = 24.572738781367 UH0 = -131.905756072662 UH1 = 0.377895405452 Una = -18.783571420156 Unl = -1.949464098545 Uxc0 = -6.373621509081 Uxc1 = -6.373621509081 Ucore = 102.688243958898 Uhub = 0.000000000000 Ucs = 0.000000000000 Uzs = 0.000000000000 Uzo = 0.000000000000 Uef = 0.000000000000 UvdW = 0.000000000000 Utot = -37.747156463809 Note: Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW Uele: band energy Ukin: kinetic energy UH0: electric part of screened Coulomb energy UH1: difference electron-electron Coulomb energy Una: neutral atom potential energy Unl: non-local potential energy Uxc0: exchange-correlation energy for alpha spin Uxc1: exchange-correlation energy for beta spin Ucore: core-core Coulomb energy Uhub: LDA+U energy Ucs: constraint energy for spin orientation Uzs: Zeeman term for spin magnetic moment Uzo: Zeeman term for orbital magnetic moment Uef: electric energy by electric field UvdW: semi-empirical vdW energy (see also PRB 72, 045121(2005) for the energy contributions) ******************************************************* Computational times (s) at MD = 1 ******************************************************* DFT in total = 17.67826 Set_OLP_Kin = 0.56774 Set_Nonlocal = 0.91348 Set_ProExpn_VNA = 1.00367 Set_Hamiltonian = 2.29207 Poisson = 1.88140 diagonalization = 0.02116 Mixing_DM = 0.00281 Force = 2.34522 Total_Energy = 6.83808 Set_Aden_Grid = 0.20856 Set_Orbitals_Grid = 0.23393 Set_Density_Grid = 1.31503 RestartFileDFT = 0.01673 Mulliken_Charge = 0.00508 FFT(2D)_Density = 0.00000 ******************************************************* MD or geometry opt. at MD = 1 ******************************************************* outputting data on grids to files... *********************************************************** *********************************************************** Computational Time (second) *********************************************************** *********************************************************** Min_ID Min_Time Max_ID Max_Time Total Computational Time = 0 27.825 0 27.825 readfile = 0 7.470 0 7.470 truncation = 0 0.000 0 0.000 MD_pac = 0 0.001 0 0.001 OutData = 0 1.411 0 1.411 DFT = 0 17.678 0 17.678 *** In DFT *** Set_OLP_Kin = 0 0.568 0 0.568 Set_Nonlocal = 0 0.913 0 0.913 Set_ProExpn_VNA = 0 1.004 0 1.004 Set_Hamiltonian = 0 2.292 0 2.292 Poisson = 0 1.881 0 1.881 Diagonalization = 0 0.021 0 0.021 Mixing_DM = 0 0.003 0 0.003 Force = 0 2.345 0 2.345 Total_Energy = 0 6.838 0 6.838 Set_Aden_Grid = 0 0.209 0 0.209 Set_Orbitals_Grid = 0 0.234 0 0.234 Set_Density_Grid = 0 1.315 0 1.315 RestartFileDFT = 0 0.017 0 0.017 Mulliken_Charge = 0 0.005 0 0.005 FFT(2D)_Density = 0 0.000 0 0.000 Others = 0 0.033 0 0.033 The calculation was normally finished. ******************************************************* ******************************************************* Welcome to OpenMX Ver. 3.8.5 Copyright (C), 2002-2009, T.Ozaki OpenMX comes with ABSOLUTELY NO WARRANTY. This is free software, and you are welcome to redistribute it under the constitution of the GNU-GPL. ******************************************************* ******************************************************* ******************************************************* read the input file and initializing ******************************************************* Automatic determination of Kerker_factor: 1.804555393029 Your input file was normally read. The system includes 1 species and 60 atoms. ******************************************************* PAO and VPS ******************************************************* PAOs of species C were normally found. VPSs of species C were normally found. C_CA13.vps is j-dependent. In case of scf.SpinOrbit.Coupling=off, j-dependent pseudo potentials are averaged by j-degeneracy, which corresponds to a scalar relativistic treatment. ******************************************************* Fourier transform of PAO and projectors of VNL ******************************************************* Fourier transform of pseudo atomic orbitals Fourier transform of non-local projectors Fourier transform of VNA separable projectors Fourier transform of VNA potentials Fourier transform of product of PAOs ******************************************************* Allocation of atoms to proccesors at MD_iter= 1 ******************************************************* proc = 0 # of atoms= 60 estimated weight= 60.00000 ******************************************************* Analysis of neighbors and setting of grids ******************************************************* TFNAN= 1884 Average FNAN= 31.40000 TSNAN= 704 Average SNAN= 11.73333 CpyCell= 1 ct_AN= 1 FNAN SNAN 33 14 CpyCell= 1 ct_AN= 2 FNAN SNAN 31 13 CpyCell= 1 ct_AN= 3 FNAN SNAN 31 10 CpyCell= 1 ct_AN= 4 FNAN SNAN 31 10 CpyCell= 1 ct_AN= 5 FNAN SNAN 31 13 CpyCell= 1 ct_AN= 6 FNAN SNAN 31 10 CpyCell= 1 ct_AN= 7 FNAN SNAN 31 13 CpyCell= 1 ct_AN= 8 FNAN SNAN 33 14 CpyCell= 1 ct_AN= 9 FNAN SNAN 31 13 CpyCell= 1 ct_AN= 10 FNAN SNAN 31 10 CpyCell= 1 ct_AN= 11 FNAN SNAN 33 13 CpyCell= 1 ct_AN= 12 FNAN SNAN 31 12 CpyCell= 1 ct_AN= 13 FNAN SNAN 31 10 CpyCell= 1 ct_AN= 14 FNAN SNAN 31 10 CpyCell= 1 ct_AN= 15 FNAN SNAN 31 13 CpyCell= 1 ct_AN= 16 FNAN SNAN 31 13 CpyCell= 1 ct_AN= 17 FNAN SNAN 33 14 CpyCell= 1 ct_AN= 18 FNAN SNAN 31 13 CpyCell= 1 ct_AN= 19 FNAN SNAN 31 10 CpyCell= 1 ct_AN= 20 FNAN SNAN 31 10 .......... ...... TFNAN= 1884 Average FNAN= 31.40000 TSNAN= 704 Average SNAN= 11.73333 CpyCell= 2 ct_AN= 1 FNAN SNAN 33 14 CpyCell= 2 ct_AN= 2 FNAN SNAN 31 13 CpyCell= 2 ct_AN= 3 FNAN SNAN 31 10 CpyCell= 2 ct_AN= 4 FNAN SNAN 31 10 CpyCell= 2 ct_AN= 5 FNAN SNAN 31 13 CpyCell= 2 ct_AN= 6 FNAN SNAN 31 10 CpyCell= 2 ct_AN= 7 FNAN SNAN 31 13 CpyCell= 2 ct_AN= 8 FNAN SNAN 33 14 CpyCell= 2 ct_AN= 9 FNAN SNAN 31 13 CpyCell= 2 ct_AN= 10 FNAN SNAN 31 10 CpyCell= 2 ct_AN= 11 FNAN SNAN 33 13 CpyCell= 2 ct_AN= 12 FNAN SNAN 31 12 CpyCell= 2 ct_AN= 13 FNAN SNAN 31 10 CpyCell= 2 ct_AN= 14 FNAN SNAN 31 10 CpyCell= 2 ct_AN= 15 FNAN SNAN 31 13 CpyCell= 2 ct_AN= 16 FNAN SNAN 31 13 CpyCell= 2 ct_AN= 17 FNAN SNAN 33 14 CpyCell= 2 ct_AN= 18 FNAN SNAN 31 13 CpyCell= 2 ct_AN= 19 FNAN SNAN 31 10 CpyCell= 2 ct_AN= 20 FNAN SNAN 31 10 .......... ...... TFNAN= 1884 Average FNAN= 31.40000 TSNAN= 704 Average SNAN= 11.73333 CpyCell= 2 ct_AN= 1 FNAN SNAN 33 14 CpyCell= 2 ct_AN= 2 FNAN SNAN 31 13 CpyCell= 2 ct_AN= 3 FNAN SNAN 31 10 CpyCell= 2 ct_AN= 4 FNAN SNAN 31 10 CpyCell= 2 ct_AN= 5 FNAN SNAN 31 13 CpyCell= 2 ct_AN= 6 FNAN SNAN 31 10 CpyCell= 2 ct_AN= 7 FNAN SNAN 31 13 CpyCell= 2 ct_AN= 8 FNAN SNAN 33 14 CpyCell= 2 ct_AN= 9 FNAN SNAN 31 13 CpyCell= 2 ct_AN= 10 FNAN SNAN 31 10 CpyCell= 2 ct_AN= 11 FNAN SNAN 33 13 CpyCell= 2 ct_AN= 12 FNAN SNAN 31 12 CpyCell= 2 ct_AN= 13 FNAN SNAN 31 10 CpyCell= 2 ct_AN= 14 FNAN SNAN 31 10 CpyCell= 2 ct_AN= 15 FNAN SNAN 31 13 CpyCell= 2 ct_AN= 16 FNAN SNAN 31 13 CpyCell= 2 ct_AN= 17 FNAN SNAN 33 14 CpyCell= 2 ct_AN= 18 FNAN SNAN 31 13 CpyCell= 2 ct_AN= 19 FNAN SNAN 31 10 CpyCell= 2 ct_AN= 20 FNAN SNAN 31 10 .......... ...... The system is bulk. lattice vectors (bohr) A = 22.676711862947, 0.000000000000, 0.000000000000 B = 0.000000000000, 22.676711862947, 0.000000000000 C = 0.000000000000, 0.000000000000, 22.676711862947 reciprocal lattice vectors (bohr^-1) RA = 0.277076559651, 0.000000000000, 0.000000000000 RB = 0.000000000000, 0.277076559651, 0.000000000000 RC = 0.000000000000, 0.000000000000, 0.277076559651 Grid_Origin -17.749804587507 -11.154205148449 -12.524064368027 Cell_Volume = 11661.119488115972 (Bohr^3) GridVol = 0.019674440341 (Bohr^3) Grid_Origin -17.749804587507 -11.154205148449 -12.524064368027 Cell_Volume = 11661.119488115972 (Bohr^3) GridVol = 0.019674440341 (Bohr^3) Info. of cutoff energy and num. of grids lattice vectors (bohr) A = 22.676711862947, 0.000000000000, 0.000000000000 B = 0.000000000000, 22.676711862947, 0.000000000000 C = 0.000000000000, 0.000000000000, 22.676711862947 reciprocal lattice vectors (bohr^-1) RA = 0.277076559651, 0.000000000000, 0.000000000000 RB = 0.000000000000, 0.277076559651, 0.000000000000 RC = 0.000000000000, 0.000000000000, 0.277076559651 Required cutoff energy (Ryd) for 3D-grids = 140.0000 Used cutoff energy (Ryd) for 3D-grids = 135.4248, 135.4248, 135.4248 Num. of grids of a-, b-, and c-axes = 84, 84, 84 Grid_Origin -17.749804587507 -11.154205148449 -12.524064368027 Cell_Volume = 11661.119488115972 (Bohr^3) GridVol = 0.019674440341 (Bohr^3) Cell vectors (bohr) of the grid cell (gtv) gtv_a = 0.269960855511, 0.000000000000, 0.000000000000 gtv_b = 0.000000000000, 0.269960855511, 0.000000000000 gtv_c = 0.000000000000, 0.000000000000, 0.269960855511 |gtv_a| = 0.269960855511 |gtv_b| = 0.269960855511 |gtv_c| = 0.269960855511 Num. of grids overlapping with atom 1 = 26601 Num. of grids overlapping with atom 2 = 26604 Num. of grids overlapping with atom 3 = 26612 Num. of grids overlapping with atom 4 = 26635 Num. of grids overlapping with atom 5 = 26632 Num. of grids overlapping with atom 6 = 26620 Num. of grids overlapping with atom 7 = 26627 Num. of grids overlapping with atom 8 = 26607 Num. of grids overlapping with atom 9 = 26607 Num. of grids overlapping with atom 10 = 26606 Num. of grids overlapping with atom 11 = 26635 Num. of grids overlapping with atom 12 = 26616 Num. of grids overlapping with atom 13 = 26637 Num. of grids overlapping with atom 14 = 26610 Num. of grids overlapping with atom 15 = 26611 Num. of grids overlapping with atom 16 = 26619 Num. of grids overlapping with atom 17 = 26637 Num. of grids overlapping with atom 18 = 26629 Num. of grids overlapping with atom 19 = 26608 Num. of grids overlapping with atom 20 = 26606 .......... ...... ******************************************************* SCF calculation at MD = 1 ******************************************************* Calculation of the overlap matrix Calculation of the nonlocal matrix Calculation of the VNA projector matrix ******************* MD= 1 SCF= 1 ******************* Solving the eigenvalue problem... 1 C MulP 2.0001 2.0001 sum 4.0003 2 C MulP 1.9919 1.9919 sum 3.9837 3 C MulP 2.0061 2.0061 sum 4.0122 4 C MulP 2.0061 2.0061 sum 4.0122 5 C MulP 1.9923 1.9923 sum 3.9847 6 C MulP 2.0089 2.0089 sum 4.0178 7 C MulP 1.9922 1.9922 sum 3.9844 8 C MulP 2.0009 2.0009 sum 4.0018 9 C MulP 1.9925 1.9925 sum 3.9849 10 C MulP 2.0072 2.0072 sum 4.0143 11 C MulP 2.0008 2.0008 sum 4.0017 12 C MulP 1.9933 1.9933 sum 3.9865 13 C MulP 2.0072 2.0072 sum 4.0145 14 C MulP 2.0079 2.0079 sum 4.0159 15 C MulP 1.9914 1.9914 sum 3.9828 16 C MulP 1.9937 1.9937 sum 3.9874 17 C MulP 1.9995 1.9995 sum 3.9989 18 C MulP 1.9928 1.9928 sum 3.9857 19 C MulP 2.0068 2.0068 sum 4.0137 20 C MulP 2.0062 2.0062 sum 4.0124 .......... ...... Sum of MulP: up = 120.00000 down = 120.00000 total= 240.00000 ideal(neutral)= 240.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.300000000000 Uele = -88.053364029879 dUele = 1.000000000000 NormRD = 1.000000000000 Criterion = 0.000000001000 ******************* MD= 1 SCF= 2 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.0028 2.0028 sum 4.0056 2 C MulP 1.9977 1.9977 sum 3.9954 3 C MulP 2.0000 2.0000 sum 4.0000 4 C MulP 1.9997 1.9997 sum 3.9993 5 C MulP 1.9979 1.9979 sum 3.9957 6 C MulP 2.0003 2.0003 sum 4.0006 7 C MulP 1.9983 1.9983 sum 3.9965 8 C MulP 2.0032 2.0032 sum 4.0063 9 C MulP 1.9982 1.9982 sum 3.9964 10 C MulP 2.0005 2.0005 sum 4.0010 11 C MulP 2.0032 2.0032 sum 4.0065 12 C MulP 1.9983 1.9983 sum 3.9966 13 C MulP 2.0005 2.0005 sum 4.0010 14 C MulP 2.0005 2.0005 sum 4.0009 15 C MulP 1.9980 1.9980 sum 3.9961 16 C MulP 1.9975 1.9975 sum 3.9950 17 C MulP 2.0032 2.0032 sum 4.0064 18 C MulP 1.9985 1.9985 sum 3.9969 19 C MulP 2.0003 2.0003 sum 4.0006 20 C MulP 2.0008 2.0008 sum 4.0015 .......... ...... Sum of MulP: up = 120.00000 down = 120.00000 total= 240.00000 ideal(neutral)= 240.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.020592295209 Uele = -107.726799575834 dUele = 19.673435545955 NormRD = 3.683552051031 Criterion = 0.000000001000 ******************* MD= 1 SCF= 3 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.0027 2.0027 sum 4.0055 2 C MulP 1.9977 1.9977 sum 3.9953 3 C MulP 2.0001 2.0001 sum 4.0001 4 C MulP 1.9997 1.9997 sum 3.9994 5 C MulP 1.9978 1.9978 sum 3.9957 6 C MulP 2.0003 2.0003 sum 4.0006 7 C MulP 1.9982 1.9982 sum 3.9965 8 C MulP 2.0032 2.0032 sum 4.0063 9 C MulP 1.9982 1.9982 sum 3.9964 10 C MulP 2.0005 2.0005 sum 4.0010 11 C MulP 2.0032 2.0032 sum 4.0064 12 C MulP 1.9983 1.9983 sum 3.9966 13 C MulP 2.0005 2.0005 sum 4.0010 14 C MulP 2.0005 2.0005 sum 4.0010 15 C MulP 1.9980 1.9980 sum 3.9960 16 C MulP 1.9975 1.9975 sum 3.9950 17 C MulP 2.0032 2.0032 sum 4.0063 18 C MulP 1.9984 1.9984 sum 3.9969 19 C MulP 2.0003 2.0003 sum 4.0006 20 C MulP 2.0008 2.0008 sum 4.0015 .......... ...... Sum of MulP: up = 120.00000 down = 120.00000 total= 240.00000 ideal(neutral)= 240.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.400000000000 Uele = -108.342196986096 dUele = 0.615397410262 NormRD = 3.610261734685 Criterion = 0.000000001000 ******************* MD= 1 SCF= 4 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.0021 2.0021 sum 4.0041 2 C MulP 1.9971 1.9971 sum 3.9941 3 C MulP 2.0008 2.0008 sum 4.0015 4 C MulP 2.0005 2.0005 sum 4.0010 5 C MulP 1.9972 1.9972 sum 3.9944 6 C MulP 2.0009 2.0009 sum 4.0019 7 C MulP 1.9980 1.9980 sum 3.9960 8 C MulP 2.0031 2.0031 sum 4.0062 9 C MulP 1.9980 1.9980 sum 3.9959 10 C MulP 2.0006 2.0006 sum 4.0012 11 C MulP 2.0028 2.0028 sum 4.0055 12 C MulP 1.9981 1.9981 sum 3.9962 13 C MulP 2.0011 2.0011 sum 4.0021 14 C MulP 2.0011 2.0011 sum 4.0023 15 C MulP 1.9976 1.9976 sum 3.9951 16 C MulP 1.9974 1.9974 sum 3.9948 17 C MulP 2.0024 2.0024 sum 4.0048 18 C MulP 1.9981 1.9981 sum 3.9962 19 C MulP 2.0011 2.0011 sum 4.0022 20 C MulP 2.0006 2.0006 sum 4.0012 .......... ...... Sum of MulP: up = 120.00000 down = 120.00000 total= 240.00000 ideal(neutral)= 240.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.400000000000 Uele = -120.031340833956 dUele = 11.689143847859 NormRD = 2.217938000585 Criterion = 0.000000001000 ******************* MD= 1 SCF= 5 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.0021 2.0021 sum 4.0043 2 C MulP 1.9968 1.9968 sum 3.9937 3 C MulP 2.0011 2.0011 sum 4.0021 4 C MulP 2.0008 2.0008 sum 4.0015 5 C MulP 1.9970 1.9970 sum 3.9939 6 C MulP 2.0011 2.0011 sum 4.0022 7 C MulP 1.9977 1.9977 sum 3.9955 8 C MulP 2.0032 2.0032 sum 4.0065 9 C MulP 1.9977 1.9977 sum 3.9953 10 C MulP 2.0007 2.0007 sum 4.0014 11 C MulP 2.0028 2.0028 sum 4.0056 12 C MulP 1.9979 1.9979 sum 3.9958 13 C MulP 2.0013 2.0013 sum 4.0026 14 C MulP 2.0014 2.0014 sum 4.0027 15 C MulP 1.9973 1.9973 sum 3.9946 16 C MulP 1.9973 1.9973 sum 3.9946 17 C MulP 2.0024 2.0024 sum 4.0048 18 C MulP 1.9979 1.9979 sum 3.9958 19 C MulP 2.0014 2.0014 sum 4.0028 20 C MulP 2.0008 2.0008 sum 4.0017 .......... ...... Sum of MulP: up = 120.00000 down = 120.00000 total= 240.00000 ideal(neutral)= 240.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.040000000000 Uele = -127.641735312218 dUele = 7.610394478262 NormRD = 1.366717391593 Criterion = 0.000000001000 ******************* MD= 1 SCF= 6 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.0019 2.0019 sum 4.0038 2 C MulP 1.9964 1.9964 sum 3.9928 3 C MulP 2.0012 2.0012 sum 4.0023 4 C MulP 2.0011 2.0011 sum 4.0021 5 C MulP 1.9964 1.9964 sum 3.9927 6 C MulP 2.0016 2.0016 sum 4.0032 7 C MulP 1.9977 1.9977 sum 3.9954 8 C MulP 2.0034 2.0034 sum 4.0067 9 C MulP 1.9978 1.9978 sum 3.9956 10 C MulP 2.0004 2.0004 sum 4.0007 11 C MulP 2.0030 2.0030 sum 4.0060 12 C MulP 1.9979 1.9979 sum 3.9958 13 C MulP 2.0012 2.0012 sum 4.0024 14 C MulP 2.0013 2.0013 sum 4.0027 15 C MulP 1.9969 1.9969 sum 3.9939 16 C MulP 1.9970 1.9970 sum 3.9940 17 C MulP 2.0022 2.0022 sum 4.0043 18 C MulP 1.9976 1.9976 sum 3.9952 19 C MulP 2.0015 2.0015 sum 4.0029 20 C MulP 1.9997 1.9997 sum 3.9994 .......... ...... Sum of MulP: up = 120.00000 down = 120.00000 total= 240.00000 ideal(neutral)= 240.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.040000000000 Uele = -142.115662105982 dUele = 14.473926793764 NormRD = 0.042899594660 Criterion = 0.000000001000 ******************* MD= 1 SCF= 7 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.0054 2.0054 sum 4.0107 2 C MulP 1.9981 1.9981 sum 3.9961 3 C MulP 2.0008 2.0008 sum 4.0017 4 C MulP 2.0006 2.0006 sum 4.0011 5 C MulP 1.9982 1.9982 sum 3.9964 6 C MulP 1.9994 1.9994 sum 3.9988 7 C MulP 1.9971 1.9971 sum 3.9942 8 C MulP 2.0051 2.0051 sum 4.0102 9 C MulP 1.9963 1.9963 sum 3.9927 10 C MulP 2.0020 2.0020 sum 4.0039 11 C MulP 2.0037 2.0037 sum 4.0074 12 C MulP 1.9976 1.9976 sum 3.9952 13 C MulP 2.0021 2.0021 sum 4.0042 14 C MulP 2.0027 2.0027 sum 4.0055 15 C MulP 1.9981 1.9981 sum 3.9963 16 C MulP 1.9986 1.9986 sum 3.9972 17 C MulP 2.0053 2.0053 sum 4.0106 18 C MulP 1.9987 1.9987 sum 3.9975 19 C MulP 2.0021 2.0021 sum 4.0043 20 C MulP 2.0052 2.0052 sum 4.0105 .......... ...... Sum of MulP: up = 120.00000 down = 120.00000 total= 240.00000 ideal(neutral)= 240.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.040000000000 Uele = -143.865184766747 dUele = 1.749522660765 NormRD = 0.037412054212 Criterion = 0.000000001000 ******************* MD= 1 SCF= 8 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.0010 2.0010 sum 4.0020 2 C MulP 1.9951 1.9951 sum 3.9903 3 C MulP 2.0008 2.0008 sum 4.0016 4 C MulP 1.9996 1.9996 sum 3.9992 5 C MulP 1.9958 1.9958 sum 3.9916 6 C MulP 2.0014 2.0014 sum 4.0027 7 C MulP 1.9973 1.9973 sum 3.9946 8 C MulP 2.0028 2.0028 sum 4.0057 9 C MulP 1.9980 1.9980 sum 3.9959 10 C MulP 1.9979 1.9979 sum 3.9958 11 C MulP 2.0033 2.0033 sum 4.0065 12 C MulP 1.9970 1.9970 sum 3.9940 13 C MulP 1.9991 1.9991 sum 3.9981 14 C MulP 1.9983 1.9983 sum 3.9966 15 C MulP 1.9957 1.9957 sum 3.9914 16 C MulP 1.9955 1.9955 sum 3.9910 17 C MulP 2.0013 2.0013 sum 4.0025 18 C MulP 1.9963 1.9963 sum 3.9925 19 C MulP 2.0001 2.0001 sum 4.0002 20 C MulP 1.9962 1.9962 sum 3.9924 .......... ...... Sum of MulP: up = 120.00000 down = 120.00000 total= 240.00000 ideal(neutral)= 240.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.040000000000 Uele = -143.926628661953 dUele = 0.061443895206 NormRD = 0.036835143347 Criterion = 0.000000001000 ******************* MD= 1 SCF= 9 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.0021 2.0021 sum 4.0042 2 C MulP 1.9967 1.9967 sum 3.9933 3 C MulP 2.0016 2.0016 sum 4.0033 4 C MulP 2.0023 2.0023 sum 4.0047 5 C MulP 1.9963 1.9963 sum 3.9927 6 C MulP 2.0027 2.0027 sum 4.0054 7 C MulP 1.9982 1.9982 sum 3.9964 8 C MulP 2.0039 2.0039 sum 4.0078 9 C MulP 1.9981 1.9981 sum 3.9962 10 C MulP 2.0030 2.0030 sum 4.0060 11 C MulP 2.0036 2.0036 sum 4.0072 12 C MulP 1.9985 1.9985 sum 3.9971 13 C MulP 2.0030 2.0030 sum 4.0060 14 C MulP 2.0033 2.0033 sum 4.0066 15 C MulP 1.9974 1.9974 sum 3.9948 16 C MulP 1.9971 1.9971 sum 3.9943 17 C MulP 2.0026 2.0026 sum 4.0052 18 C MulP 1.9980 1.9980 sum 3.9959 19 C MulP 2.0017 2.0017 sum 4.0034 20 C MulP 2.0010 2.0010 sum 4.0020 .......... ...... Sum of MulP: up = 120.00000 down = 120.00000 total= 240.00000 ideal(neutral)= 240.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.040000000000 Uele = -144.247970143623 dUele = 0.321341481670 NormRD = 0.014791981770 Criterion = 0.000000001000 ******************* MD= 1 SCF=10 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.0031 2.0031 sum 4.0061 2 C MulP 1.9967 1.9967 sum 3.9934 3 C MulP 2.0006 2.0006 sum 4.0011 4 C MulP 1.9997 1.9997 sum 3.9994 5 C MulP 1.9969 1.9969 sum 3.9938 6 C MulP 2.0000 2.0000 sum 4.0001 7 C MulP 1.9968 1.9968 sum 3.9937 8 C MulP 2.0036 2.0036 sum 4.0072 9 C MulP 1.9967 1.9967 sum 3.9934 10 C MulP 1.9990 1.9990 sum 3.9980 11 C MulP 2.0028 2.0028 sum 4.0056 12 C MulP 1.9971 1.9971 sum 3.9942 13 C MulP 2.0006 2.0006 sum 4.0012 14 C MulP 2.0007 2.0007 sum 4.0014 15 C MulP 1.9969 1.9969 sum 3.9937 16 C MulP 1.9975 1.9975 sum 3.9951 17 C MulP 2.0033 2.0033 sum 4.0066 18 C MulP 1.9978 1.9978 sum 3.9956 19 C MulP 2.0019 2.0019 sum 4.0039 20 C MulP 2.0017 2.0017 sum 4.0035 .......... ...... Sum of MulP: up = 120.00000 down = 120.00000 total= 240.00000 ideal(neutral)= 240.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.040000000000 Uele = -144.303190867146 dUele = 0.055220723524 NormRD = 0.008385322055 Criterion = 0.000000001000 ******************* MD= 1 SCF=11 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.0031 2.0031 sum 4.0062 2 C MulP 1.9968 1.9968 sum 3.9936 3 C MulP 2.0015 2.0015 sum 4.0031 4 C MulP 2.0011 2.0011 sum 4.0021 5 C MulP 1.9971 1.9971 sum 3.9942 6 C MulP 2.0014 2.0014 sum 4.0029 7 C MulP 1.9978 1.9978 sum 3.9955 8 C MulP 2.0042 2.0042 sum 4.0083 9 C MulP 1.9977 1.9977 sum 3.9953 10 C MulP 2.0014 2.0014 sum 4.0027 11 C MulP 2.0038 2.0038 sum 4.0076 12 C MulP 1.9976 1.9976 sum 3.9953 13 C MulP 2.0012 2.0012 sum 4.0023 14 C MulP 2.0010 2.0010 sum 4.0020 15 C MulP 1.9971 1.9971 sum 3.9942 16 C MulP 1.9969 1.9969 sum 3.9937 17 C MulP 2.0028 2.0028 sum 4.0057 18 C MulP 1.9974 1.9974 sum 3.9949 19 C MulP 2.0006 2.0006 sum 4.0012 20 C MulP 2.0002 2.0002 sum 4.0004 .......... ...... Sum of MulP: up = 120.00000 down = 120.00000 total= 240.00000 ideal(neutral)= 240.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.040000000000 Uele = -144.319869264402 dUele = 0.016678397256 NormRD = 0.004868415602 Criterion = 0.000000001000 ******************* MD= 1 SCF=12 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.0026 2.0026 sum 4.0051 2 C MulP 1.9964 1.9964 sum 3.9928 3 C MulP 2.0008 2.0008 sum 4.0016 4 C MulP 2.0005 2.0005 sum 4.0010 5 C MulP 1.9966 1.9966 sum 3.9932 6 C MulP 2.0009 2.0009 sum 4.0018 7 C MulP 1.9974 1.9974 sum 3.9948 8 C MulP 2.0038 2.0038 sum 4.0075 9 C MulP 1.9974 1.9974 sum 3.9948 10 C MulP 2.0005 2.0005 sum 4.0010 11 C MulP 2.0034 2.0034 sum 4.0068 12 C MulP 1.9977 1.9977 sum 3.9954 13 C MulP 2.0014 2.0014 sum 4.0028 14 C MulP 2.0016 2.0016 sum 4.0031 15 C MulP 1.9970 1.9970 sum 3.9940 16 C MulP 1.9971 1.9971 sum 3.9942 17 C MulP 2.0031 2.0031 sum 4.0061 18 C MulP 1.9977 1.9977 sum 3.9953 19 C MulP 2.0015 2.0015 sum 4.0031 20 C MulP 2.0008 2.0008 sum 4.0016 .......... ...... Sum of MulP: up = 120.00000 down = 120.00000 total= 240.00000 ideal(neutral)= 240.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.040000000000 Uele = -144.321730676914 dUele = 0.001861412512 NormRD = 0.001934046615 Criterion = 0.000000001000 ******************* MD= 1 SCF=13 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.0027 2.0027 sum 4.0053 2 C MulP 1.9965 1.9965 sum 3.9931 3 C MulP 2.0011 2.0011 sum 4.0021 4 C MulP 2.0007 2.0007 sum 4.0015 5 C MulP 1.9967 1.9967 sum 3.9934 6 C MulP 2.0012 2.0012 sum 4.0023 7 C MulP 1.9975 1.9975 sum 3.9949 8 C MulP 2.0038 2.0038 sum 4.0076 9 C MulP 1.9974 1.9974 sum 3.9949 10 C MulP 2.0007 2.0007 sum 4.0013 11 C MulP 2.0033 2.0033 sum 4.0067 12 C MulP 1.9976 1.9976 sum 3.9953 13 C MulP 2.0013 2.0013 sum 4.0026 14 C MulP 2.0013 2.0013 sum 4.0027 15 C MulP 1.9970 1.9970 sum 3.9940 16 C MulP 1.9971 1.9971 sum 3.9941 17 C MulP 2.0029 2.0029 sum 4.0058 18 C MulP 1.9976 1.9976 sum 3.9953 19 C MulP 2.0014 2.0014 sum 4.0027 20 C MulP 2.0007 2.0007 sum 4.0014 .......... ...... Sum of MulP: up = 120.00000 down = 120.00000 total= 240.00000 ideal(neutral)= 240.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.040000000000 Uele = -144.322066330177 dUele = 0.000335653263 NormRD = 0.000515124595 Criterion = 0.000000001000 ******************* MD= 1 SCF=14 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.0027 2.0027 sum 4.0053 2 C MulP 1.9966 1.9966 sum 3.9931 3 C MulP 2.0011 2.0011 sum 4.0021 4 C MulP 2.0007 2.0007 sum 4.0015 5 C MulP 1.9967 1.9967 sum 3.9934 6 C MulP 2.0012 2.0012 sum 4.0023 7 C MulP 1.9974 1.9974 sum 3.9949 8 C MulP 2.0038 2.0038 sum 4.0076 9 C MulP 1.9974 1.9974 sum 3.9948 10 C MulP 2.0007 2.0007 sum 4.0013 11 C MulP 2.0033 2.0033 sum 4.0067 12 C MulP 1.9976 1.9976 sum 3.9953 13 C MulP 2.0013 2.0013 sum 4.0025 14 C MulP 2.0014 2.0014 sum 4.0027 15 C MulP 1.9970 1.9970 sum 3.9940 16 C MulP 1.9971 1.9971 sum 3.9942 17 C MulP 2.0029 2.0029 sum 4.0058 18 C MulP 1.9976 1.9976 sum 3.9953 19 C MulP 2.0014 2.0014 sum 4.0028 20 C MulP 2.0008 2.0008 sum 4.0016 .......... ...... Sum of MulP: up = 120.00000 down = 120.00000 total= 240.00000 ideal(neutral)= 240.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.040000000000 Uele = -144.322357003481 dUele = 0.000290673304 NormRD = 0.000325733149 Criterion = 0.000000001000 ******************* MD= 1 SCF=15 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.0027 2.0027 sum 4.0053 2 C MulP 1.9966 1.9966 sum 3.9931 3 C MulP 2.0011 2.0011 sum 4.0021 4 C MulP 2.0007 2.0007 sum 4.0014 5 C MulP 1.9967 1.9967 sum 3.9934 6 C MulP 2.0012 2.0012 sum 4.0023 7 C MulP 1.9975 1.9975 sum 3.9949 8 C MulP 2.0038 2.0038 sum 4.0076 9 C MulP 1.9974 1.9974 sum 3.9948 10 C MulP 2.0006 2.0006 sum 4.0013 11 C MulP 2.0033 2.0033 sum 4.0067 12 C MulP 1.9976 1.9976 sum 3.9953 13 C MulP 2.0013 2.0013 sum 4.0026 14 C MulP 2.0014 2.0014 sum 4.0027 15 C MulP 1.9970 1.9970 sum 3.9940 16 C MulP 1.9971 1.9971 sum 3.9942 17 C MulP 2.0029 2.0029 sum 4.0058 18 C MulP 1.9976 1.9976 sum 3.9953 19 C MulP 2.0014 2.0014 sum 4.0028 20 C MulP 2.0007 2.0007 sum 4.0015 .......... ...... Sum of MulP: up = 120.00000 down = 120.00000 total= 240.00000 ideal(neutral)= 240.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.040000000000 Uele = -144.322620304999 dUele = 0.000263301518 NormRD = 0.000141748400 Criterion = 0.000000001000 ******************* MD= 1 SCF=16 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.0027 2.0027 sum 4.0053 2 C MulP 1.9966 1.9966 sum 3.9931 3 C MulP 2.0011 2.0011 sum 4.0021 4 C MulP 2.0007 2.0007 sum 4.0015 5 C MulP 1.9967 1.9967 sum 3.9934 6 C MulP 2.0012 2.0012 sum 4.0023 7 C MulP 1.9975 1.9975 sum 3.9949 8 C MulP 2.0038 2.0038 sum 4.0076 9 C MulP 1.9974 1.9974 sum 3.9948 10 C MulP 2.0006 2.0006 sum 4.0013 11 C MulP 2.0033 2.0033 sum 4.0067 12 C MulP 1.9976 1.9976 sum 3.9953 13 C MulP 2.0013 2.0013 sum 4.0026 14 C MulP 2.0014 2.0014 sum 4.0027 15 C MulP 1.9970 1.9970 sum 3.9940 16 C MulP 1.9971 1.9971 sum 3.9942 17 C MulP 2.0029 2.0029 sum 4.0058 18 C MulP 1.9976 1.9976 sum 3.9953 19 C MulP 2.0014 2.0014 sum 4.0028 20 C MulP 2.0007 2.0007 sum 4.0015 .......... ...... Sum of MulP: up = 120.00000 down = 120.00000 total= 240.00000 ideal(neutral)= 240.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.040000000000 Uele = -144.322712597988 dUele = 0.000092292989 NormRD = 0.000062670687 Criterion = 0.000000001000 ******************* MD= 1 SCF=17 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.0027 2.0027 sum 4.0053 2 C MulP 1.9966 1.9966 sum 3.9931 3 C MulP 2.0011 2.0011 sum 4.0021 4 C MulP 2.0007 2.0007 sum 4.0015 5 C MulP 1.9967 1.9967 sum 3.9934 6 C MulP 2.0012 2.0012 sum 4.0023 7 C MulP 1.9975 1.9975 sum 3.9949 8 C MulP 2.0038 2.0038 sum 4.0076 9 C MulP 1.9974 1.9974 sum 3.9948 10 C MulP 2.0006 2.0006 sum 4.0013 11 C MulP 2.0033 2.0033 sum 4.0067 12 C MulP 1.9976 1.9976 sum 3.9953 13 C MulP 2.0013 2.0013 sum 4.0026 14 C MulP 2.0014 2.0014 sum 4.0027 15 C MulP 1.9970 1.9970 sum 3.9940 16 C MulP 1.9971 1.9971 sum 3.9942 17 C MulP 2.0029 2.0029 sum 4.0058 18 C MulP 1.9976 1.9976 sum 3.9953 19 C MulP 2.0014 2.0014 sum 4.0028 20 C MulP 2.0007 2.0007 sum 4.0015 .......... ...... Sum of MulP: up = 120.00000 down = 120.00000 total= 240.00000 ideal(neutral)= 240.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.040000000000 Uele = -144.322732332078 dUele = 0.000019734090 NormRD = 0.000007285192 Criterion = 0.000000001000 ******************* MD= 1 SCF=18 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.0027 2.0027 sum 4.0053 2 C MulP 1.9966 1.9966 sum 3.9931 3 C MulP 2.0011 2.0011 sum 4.0021 4 C MulP 2.0007 2.0007 sum 4.0015 5 C MulP 1.9967 1.9967 sum 3.9934 6 C MulP 2.0012 2.0012 sum 4.0023 7 C MulP 1.9975 1.9975 sum 3.9949 8 C MulP 2.0038 2.0038 sum 4.0076 9 C MulP 1.9974 1.9974 sum 3.9948 10 C MulP 2.0006 2.0006 sum 4.0013 11 C MulP 2.0033 2.0033 sum 4.0067 12 C MulP 1.9976 1.9976 sum 3.9953 13 C MulP 2.0013 2.0013 sum 4.0026 14 C MulP 2.0014 2.0014 sum 4.0027 15 C MulP 1.9970 1.9970 sum 3.9940 16 C MulP 1.9971 1.9971 sum 3.9942 17 C MulP 2.0029 2.0029 sum 4.0058 18 C MulP 1.9976 1.9976 sum 3.9953 19 C MulP 2.0014 2.0014 sum 4.0028 20 C MulP 2.0007 2.0007 sum 4.0015 .......... ...... Sum of MulP: up = 120.00000 down = 120.00000 total= 240.00000 ideal(neutral)= 240.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.040000000000 Uele = -144.322752341806 dUele = 0.000020009728 NormRD = 0.000008914897 Criterion = 0.000000001000 ******************* MD= 1 SCF=19 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.0027 2.0027 sum 4.0053 2 C MulP 1.9966 1.9966 sum 3.9931 3 C MulP 2.0011 2.0011 sum 4.0021 4 C MulP 2.0007 2.0007 sum 4.0015 5 C MulP 1.9967 1.9967 sum 3.9934 6 C MulP 2.0012 2.0012 sum 4.0023 7 C MulP 1.9975 1.9975 sum 3.9949 8 C MulP 2.0038 2.0038 sum 4.0076 9 C MulP 1.9974 1.9974 sum 3.9948 10 C MulP 2.0006 2.0006 sum 4.0013 11 C MulP 2.0033 2.0033 sum 4.0067 12 C MulP 1.9976 1.9976 sum 3.9953 13 C MulP 2.0013 2.0013 sum 4.0026 14 C MulP 2.0014 2.0014 sum 4.0027 15 C MulP 1.9970 1.9970 sum 3.9940 16 C MulP 1.9971 1.9971 sum 3.9942 17 C MulP 2.0029 2.0029 sum 4.0058 18 C MulP 1.9976 1.9976 sum 3.9953 19 C MulP 2.0014 2.0014 sum 4.0028 20 C MulP 2.0007 2.0007 sum 4.0015 .......... ...... Sum of MulP: up = 120.00000 down = 120.00000 total= 240.00000 ideal(neutral)= 240.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.040000000000 Uele = -144.322755047089 dUele = 0.000002705283 NormRD = 0.000004656800 Criterion = 0.000000001000 ******************* MD= 1 SCF=20 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.0027 2.0027 sum 4.0053 2 C MulP 1.9966 1.9966 sum 3.9931 3 C MulP 2.0011 2.0011 sum 4.0021 4 C MulP 2.0007 2.0007 sum 4.0015 5 C MulP 1.9967 1.9967 sum 3.9934 6 C MulP 2.0012 2.0012 sum 4.0023 7 C MulP 1.9975 1.9975 sum 3.9949 8 C MulP 2.0038 2.0038 sum 4.0076 9 C MulP 1.9974 1.9974 sum 3.9948 10 C MulP 2.0006 2.0006 sum 4.0013 11 C MulP 2.0033 2.0033 sum 4.0067 12 C MulP 1.9976 1.9976 sum 3.9953 13 C MulP 2.0013 2.0013 sum 4.0026 14 C MulP 2.0014 2.0014 sum 4.0027 15 C MulP 1.9970 1.9970 sum 3.9940 16 C MulP 1.9971 1.9971 sum 3.9942 17 C MulP 2.0029 2.0029 sum 4.0058 18 C MulP 1.9976 1.9976 sum 3.9953 19 C MulP 2.0014 2.0014 sum 4.0028 20 C MulP 2.0007 2.0007 sum 4.0015 .......... ...... Sum of MulP: up = 120.00000 down = 120.00000 total= 240.00000 ideal(neutral)= 240.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.040000000000 Uele = -144.322755269297 dUele = 0.000000222208 NormRD = 0.000000890572 Criterion = 0.000000001000 ******************* MD= 1 SCF=21 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.0027 2.0027 sum 4.0053 2 C MulP 1.9966 1.9966 sum 3.9931 3 C MulP 2.0011 2.0011 sum 4.0021 4 C MulP 2.0007 2.0007 sum 4.0015 5 C MulP 1.9967 1.9967 sum 3.9934 6 C MulP 2.0012 2.0012 sum 4.0023 7 C MulP 1.9975 1.9975 sum 3.9949 8 C MulP 2.0038 2.0038 sum 4.0076 9 C MulP 1.9974 1.9974 sum 3.9948 10 C MulP 2.0006 2.0006 sum 4.0013 11 C MulP 2.0033 2.0033 sum 4.0067 12 C MulP 1.9976 1.9976 sum 3.9953 13 C MulP 2.0013 2.0013 sum 4.0026 14 C MulP 2.0014 2.0014 sum 4.0027 15 C MulP 1.9970 1.9970 sum 3.9940 16 C MulP 1.9971 1.9971 sum 3.9942 17 C MulP 2.0029 2.0029 sum 4.0058 18 C MulP 1.9976 1.9976 sum 3.9953 19 C MulP 2.0014 2.0014 sum 4.0028 20 C MulP 2.0007 2.0007 sum 4.0015 .......... ...... Sum of MulP: up = 120.00000 down = 120.00000 total= 240.00000 ideal(neutral)= 240.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.040000000000 Uele = -144.322755207571 dUele = 0.000000061726 NormRD = 0.000000389457 Criterion = 0.000000001000 ******************* MD= 1 SCF=22 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.0027 2.0027 sum 4.0053 2 C MulP 1.9966 1.9966 sum 3.9931 3 C MulP 2.0011 2.0011 sum 4.0021 4 C MulP 2.0007 2.0007 sum 4.0015 5 C MulP 1.9967 1.9967 sum 3.9934 6 C MulP 2.0012 2.0012 sum 4.0023 7 C MulP 1.9975 1.9975 sum 3.9949 8 C MulP 2.0038 2.0038 sum 4.0076 9 C MulP 1.9974 1.9974 sum 3.9948 10 C MulP 2.0006 2.0006 sum 4.0013 11 C MulP 2.0033 2.0033 sum 4.0067 12 C MulP 1.9976 1.9976 sum 3.9953 13 C MulP 2.0013 2.0013 sum 4.0026 14 C MulP 2.0014 2.0014 sum 4.0027 15 C MulP 1.9970 1.9970 sum 3.9940 16 C MulP 1.9971 1.9971 sum 3.9942 17 C MulP 2.0029 2.0029 sum 4.0058 18 C MulP 1.9976 1.9976 sum 3.9953 19 C MulP 2.0014 2.0014 sum 4.0028 20 C MulP 2.0007 2.0007 sum 4.0015 .......... ...... Sum of MulP: up = 120.00000 down = 120.00000 total= 240.00000 ideal(neutral)= 240.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.040000000000 Uele = -144.322755142202 dUele = 0.000000065368 NormRD = 0.000000210597 Criterion = 0.000000001000 ******************* MD= 1 SCF=23 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.0027 2.0027 sum 4.0053 2 C MulP 1.9966 1.9966 sum 3.9931 3 C MulP 2.0011 2.0011 sum 4.0021 4 C MulP 2.0007 2.0007 sum 4.0015 5 C MulP 1.9967 1.9967 sum 3.9934 6 C MulP 2.0012 2.0012 sum 4.0023 7 C MulP 1.9975 1.9975 sum 3.9949 8 C MulP 2.0038 2.0038 sum 4.0076 9 C MulP 1.9974 1.9974 sum 3.9948 10 C MulP 2.0006 2.0006 sum 4.0013 11 C MulP 2.0033 2.0033 sum 4.0067 12 C MulP 1.9976 1.9976 sum 3.9953 13 C MulP 2.0013 2.0013 sum 4.0026 14 C MulP 2.0014 2.0014 sum 4.0027 15 C MulP 1.9970 1.9970 sum 3.9940 16 C MulP 1.9971 1.9971 sum 3.9942 17 C MulP 2.0029 2.0029 sum 4.0058 18 C MulP 1.9976 1.9976 sum 3.9953 19 C MulP 2.0014 2.0014 sum 4.0028 20 C MulP 2.0007 2.0007 sum 4.0015 .......... ...... Sum of MulP: up = 120.00000 down = 120.00000 total= 240.00000 ideal(neutral)= 240.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.040000000000 Uele = -144.322755096205 dUele = 0.000000045997 NormRD = 0.000000059681 Criterion = 0.000000001000 ******************* MD= 1 SCF=24 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.0027 2.0027 sum 4.0053 2 C MulP 1.9966 1.9966 sum 3.9931 3 C MulP 2.0011 2.0011 sum 4.0021 4 C MulP 2.0007 2.0007 sum 4.0015 5 C MulP 1.9967 1.9967 sum 3.9934 6 C MulP 2.0012 2.0012 sum 4.0023 7 C MulP 1.9975 1.9975 sum 3.9949 8 C MulP 2.0038 2.0038 sum 4.0076 9 C MulP 1.9974 1.9974 sum 3.9948 10 C MulP 2.0006 2.0006 sum 4.0013 11 C MulP 2.0033 2.0033 sum 4.0067 12 C MulP 1.9976 1.9976 sum 3.9953 13 C MulP 2.0013 2.0013 sum 4.0026 14 C MulP 2.0014 2.0014 sum 4.0027 15 C MulP 1.9970 1.9970 sum 3.9940 16 C MulP 1.9971 1.9971 sum 3.9942 17 C MulP 2.0029 2.0029 sum 4.0058 18 C MulP 1.9976 1.9976 sum 3.9953 19 C MulP 2.0014 2.0014 sum 4.0028 20 C MulP 2.0007 2.0007 sum 4.0015 .......... ...... Sum of MulP: up = 120.00000 down = 120.00000 total= 240.00000 ideal(neutral)= 240.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.040000000000 Uele = -144.322755077470 dUele = 0.000000018735 NormRD = 0.000000019168 Criterion = 0.000000001000 ******************* MD= 1 SCF=25 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.0027 2.0027 sum 4.0053 2 C MulP 1.9966 1.9966 sum 3.9931 3 C MulP 2.0011 2.0011 sum 4.0021 4 C MulP 2.0007 2.0007 sum 4.0015 5 C MulP 1.9967 1.9967 sum 3.9934 6 C MulP 2.0012 2.0012 sum 4.0023 7 C MulP 1.9975 1.9975 sum 3.9949 8 C MulP 2.0038 2.0038 sum 4.0076 9 C MulP 1.9974 1.9974 sum 3.9948 10 C MulP 2.0006 2.0006 sum 4.0013 11 C MulP 2.0033 2.0033 sum 4.0067 12 C MulP 1.9976 1.9976 sum 3.9953 13 C MulP 2.0013 2.0013 sum 4.0026 14 C MulP 2.0014 2.0014 sum 4.0027 15 C MulP 1.9970 1.9970 sum 3.9940 16 C MulP 1.9971 1.9971 sum 3.9942 17 C MulP 2.0029 2.0029 sum 4.0058 18 C MulP 1.9976 1.9976 sum 3.9953 19 C MulP 2.0014 2.0014 sum 4.0028 20 C MulP 2.0007 2.0007 sum 4.0015 .......... ...... Sum of MulP: up = 120.00000 down = 120.00000 total= 240.00000 ideal(neutral)= 240.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.040000000000 Uele = -144.322755065231 dUele = 0.000000012239 NormRD = 0.000000011297 Criterion = 0.000000001000 ******************* MD= 1 SCF=26 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.0027 2.0027 sum 4.0053 2 C MulP 1.9966 1.9966 sum 3.9931 3 C MulP 2.0011 2.0011 sum 4.0021 4 C MulP 2.0007 2.0007 sum 4.0015 5 C MulP 1.9967 1.9967 sum 3.9934 6 C MulP 2.0012 2.0012 sum 4.0023 7 C MulP 1.9975 1.9975 sum 3.9949 8 C MulP 2.0038 2.0038 sum 4.0076 9 C MulP 1.9974 1.9974 sum 3.9948 10 C MulP 2.0006 2.0006 sum 4.0013 11 C MulP 2.0033 2.0033 sum 4.0067 12 C MulP 1.9976 1.9976 sum 3.9953 13 C MulP 2.0013 2.0013 sum 4.0026 14 C MulP 2.0014 2.0014 sum 4.0027 15 C MulP 1.9970 1.9970 sum 3.9940 16 C MulP 1.9971 1.9971 sum 3.9942 17 C MulP 2.0029 2.0029 sum 4.0058 18 C MulP 1.9976 1.9976 sum 3.9953 19 C MulP 2.0014 2.0014 sum 4.0028 20 C MulP 2.0007 2.0007 sum 4.0015 .......... ...... Sum of MulP: up = 120.00000 down = 120.00000 total= 240.00000 ideal(neutral)= 240.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.040000000000 Uele = -144.322755062613 dUele = 0.000000002618 NormRD = 0.000000003473 Criterion = 0.000000001000 ******************* MD= 1 SCF=27 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.0027 2.0027 sum 4.0053 2 C MulP 1.9966 1.9966 sum 3.9931 3 C MulP 2.0011 2.0011 sum 4.0021 4 C MulP 2.0007 2.0007 sum 4.0015 5 C MulP 1.9967 1.9967 sum 3.9934 6 C MulP 2.0012 2.0012 sum 4.0023 7 C MulP 1.9975 1.9975 sum 3.9949 8 C MulP 2.0038 2.0038 sum 4.0076 9 C MulP 1.9974 1.9974 sum 3.9948 10 C MulP 2.0006 2.0006 sum 4.0013 11 C MulP 2.0033 2.0033 sum 4.0067 12 C MulP 1.9976 1.9976 sum 3.9953 13 C MulP 2.0013 2.0013 sum 4.0026 14 C MulP 2.0014 2.0014 sum 4.0027 15 C MulP 1.9970 1.9970 sum 3.9940 16 C MulP 1.9971 1.9971 sum 3.9942 17 C MulP 2.0029 2.0029 sum 4.0058 18 C MulP 1.9976 1.9976 sum 3.9953 19 C MulP 2.0014 2.0014 sum 4.0028 20 C MulP 2.0007 2.0007 sum 4.0015 .......... ...... Sum of MulP: up = 120.00000 down = 120.00000 total= 240.00000 ideal(neutral)= 240.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.040000000000 Uele = -144.322755062205 dUele = 0.000000000408 NormRD = 0.000000001683 Criterion = 0.000000001000 Force calculation Force calculation #1 Force calculation #2 Force calculation #3 Force calculation #4 Force calculation #5 Total Energy Force calculation #6 Force calculation #7 ******************************************************* Dipole moment (Debye) ******************************************************* Absolute D 0.00717797 Dx Dy Dz Total -0.00474383 0.00093405 0.00530537 Core -3993.44915033 29.99487369 -805.64591100 Electron 3993.44440650 -29.99393964 805.65121637 Back ground 0.00000000 -0.00000000 0.00000000 ******************************************************* Total Energy (Hartree) at MD = 1 ******************************************************* Uele = -144.322755062205 Ukin = 219.148217549971 UH0 = -2843.055056298982 UH1 = 4.224145799981 Una = -152.295155346218 Unl = -22.485311765416 Uxc0 = -54.793347615046 Uxc1 = -54.793347615046 Ucore = 2560.202650328739 Uhub = 0.000000000000 Ucs = 0.000000000000 Uzs = 0.000000000000 Uzo = 0.000000000000 Uef = 0.000000000000 UvdW = 0.000000000000 Utot = -343.847204962017 Note: Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW Uele: band energy Ukin: kinetic energy UH0: electric part of screened Coulomb energy UH1: difference electron-electron Coulomb energy Una: neutral atom potential energy Unl: non-local potential energy Uxc0: exchange-correlation energy for alpha spin Uxc1: exchange-correlation energy for beta spin Ucore: core-core Coulomb energy Uhub: LDA+U energy Ucs: constraint energy for spin orientation Uzs: Zeeman term for spin magnetic moment Uzo: Zeeman term for orbital magnetic moment Uef: electric energy by electric field UvdW: semi-empirical vdW energy (see also PRB 72, 045121(2005) for the energy contributions) ******************************************************* Computational times (s) at MD = 1 ******************************************************* DFT in total = 250.63499 Set_OLP_Kin = 7.08985 Set_Nonlocal = 23.57854 Set_ProExpn_VNA = 15.56623 Set_Hamiltonian = 12.70581 Poisson = 1.38333 diagonalization = 61.67730 Mixing_DM = 12.80462 Force = 9.00042 Total_Energy = 91.51891 Set_Aden_Grid = 0.72557 Set_Orbitals_Grid = 0.74090 Set_Density_Grid = 10.86190 RestartFileDFT = 0.01996 Mulliken_Charge = 0.02282 FFT(2D)_Density = 1.54244 ******************************************************* MD or geometry opt. at MD = 1 ******************************************************* outputting data on grids to files... *********************************************************** *********************************************************** Computational Time (second) *********************************************************** *********************************************************** Min_ID Min_Time Max_ID Max_Time Total Computational Time = 0 260.064 0 260.064 readfile = 0 4.123 0 4.123 truncation = 0 0.000 0 0.000 MD_pac = 0 0.001 0 0.001 OutData = 0 1.330 0 1.330 DFT = 0 250.635 0 250.635 *** In DFT *** Set_OLP_Kin = 0 7.090 0 7.090 Set_Nonlocal = 0 23.579 0 23.579 Set_ProExpn_VNA = 0 15.566 0 15.566 Set_Hamiltonian = 0 12.706 0 12.706 Poisson = 0 1.383 0 1.383 Diagonalization = 0 61.677 0 61.677 Mixing_DM = 0 12.805 0 12.805 Force = 0 9.000 0 9.000 Total_Energy = 0 91.519 0 91.519 Set_Aden_Grid = 0 0.726 0 0.726 Set_Orbitals_Grid = 0 0.741 0 0.741 Set_Density_Grid = 0 10.862 0 10.862 RestartFileDFT = 0 0.020 0 0.020 Mulliken_Charge = 0 0.023 0 0.023 FFT(2D)_Density = 0 1.542 0 1.542 Others = 0 1.396 0 1.396 The calculation was normally finished. ******************************************************* ******************************************************* Welcome to OpenMX Ver. 3.8.5 Copyright (C), 2002-2009, T.Ozaki OpenMX comes with ABSOLUTELY NO WARRANTY. This is free software, and you are welcome to redistribute it under the constitution of the GNU-GPL. ******************************************************* ******************************************************* ******************************************************* read the input file and initializing ******************************************************* p= 0 l= 0 Primitive= 2 Contracted= 1 p= 0 l= 1 Primitive= 2 Contracted= 1 p= 0 l= 2 Primitive= 0 Contracted= 0 p= 0 l= 3 Primitive= 0 Contracted= 0 p= 0 l= 4 Primitive= 0 Contracted= 0 p= 1 l= 0 Primitive= 2 Contracted= 1 p= 1 l= 1 Primitive= 2 Contracted= 1 p= 1 l= 2 Primitive= 0 Contracted= 0 p= 1 l= 3 Primitive= 0 Contracted= 0 p= 1 l= 4 Primitive= 0 Contracted= 0 automatically determied UnitCell(Ang.) from atomic positions and Rc of PAOs (margin= 10.00%) 8.745140 0.000000 0.000000 0.000000 6.985140 0.000000 0.000000 0.000000 6.985140 widened unit cell to fit energy cutoff (Ang.) A = 9.501715 0.000000 0.000000 (70) B = 0.000000 7.329894 0.000000 (54) C = 0.000000 0.000000 7.329894 (54) Your input file was normally read. The system includes 2 species and 2 atoms. ******************************************************* PAO and VPS ******************************************************* PAOs of species O were normally found. PAOs of species C were normally found. VPSs of species O were normally found. O_PBE13.vps is j-dependent. In case of scf.SpinOrbit.Coupling=off, j-dependent pseudo potentials are averaged by j-degeneracy, which corresponds to a scalar relativistic treatment. VPSs of species C were normally found. C_PBE13.vps is j-dependent. In case of scf.SpinOrbit.Coupling=off, j-dependent pseudo potentials are averaged by j-degeneracy, which corresponds to a scalar relativistic treatment. ******************************************************* Fourier transform of PAO and projectors of VNL ******************************************************* Fourier transform of pseudo atomic orbitals Fourier transform of non-local projectors Fourier transform of VNA separable projectors Fourier transform of VNA potentials Fourier transform of product of PAOs ******************************************************* Allocation of atoms to proccesors at MD_iter= 1 ******************************************************* proc = 0 # of atoms= 2 estimated weight= 2.00000 ******************************************************* Analysis of neighbors and setting of grids ******************************************************* TFNAN= 2 Average FNAN= 1.00000 TSNAN= 0 Average SNAN= 0.00000 CpyCell= 1 ct_AN= 1 FNAN SNAN 1 0 CpyCell= 1 ct_AN= 2 FNAN SNAN 1 0 TFNAN= 2 Average FNAN= 1.00000 TSNAN= 0 Average SNAN= 0.00000 CpyCell= 2 ct_AN= 1 FNAN SNAN 1 0 CpyCell= 2 ct_AN= 2 FNAN SNAN 1 0 TFNAN= 2 Average FNAN= 1.00000 TSNAN= 0 Average SNAN= 0.00000 CpyCell= 2 ct_AN= 1 FNAN SNAN 1 0 CpyCell= 2 ct_AN= 2 FNAN SNAN 1 0 The system is molecule. lattice vectors (bohr) A = 17.955637770240, 0.000000000000, 0.000000000000 B = 0.000000000000, 13.851491994185, 0.000000000000 C = 0.000000000000, 0.000000000000, 13.851491994185 reciprocal lattice vectors (bohr^-1) RA = 0.349928272534, 0.000000000000, 0.000000000000 RB = 0.000000000000, 0.453610723655, 0.000000000000 RC = 0.000000000000, 0.000000000000, 0.453610723655 Grid_Origin -7.337783538755 -6.797491441591 -6.797491441591 Cell_Volume = 3445.037441039801 (Bohr^3) GridVol = 0.016877510489 (Bohr^3) Grid_Origin -7.337783538755 -6.797491441591 -6.797491441591 Cell_Volume = 3445.037441039801 (Bohr^3) GridVol = 0.016877510489 (Bohr^3) Info. of cutoff energy and num. of grids lattice vectors (bohr) A = 17.955637770240, 0.000000000000, 0.000000000000 B = 0.000000000000, 13.851491994185, 0.000000000000 C = 0.000000000000, 0.000000000000, 13.851491994185 reciprocal lattice vectors (bohr^-1) RA = 0.349928272534, 0.000000000000, 0.000000000000 RB = 0.000000000000, 0.453610723655, 0.000000000000 RC = 0.000000000000, 0.000000000000, 0.453610723655 Required cutoff energy (Ryd) for 3D-grids = 150.0000 Used cutoff energy (Ryd) for 3D-grids = 150.0010, 150.0010, 150.0010 Num. of grids of a-, b-, and c-axes = 70, 54, 54 Grid_Origin -7.337783538755 -6.797491441591 -6.797491441591 Cell_Volume = 3445.037441039801 (Bohr^3) GridVol = 0.016877510489 (Bohr^3) Cell vectors (bohr) of the grid cell (gtv) gtv_a = 0.256509111003, 0.000000000000, 0.000000000000 gtv_b = 0.000000000000, 0.256509111003, 0.000000000000 gtv_c = 0.000000000000, 0.000000000000, 0.256509111003 |gtv_a| = 0.256509111003 |gtv_b| = 0.256509111003 |gtv_c| = 0.256509111003 Num. of grids overlapping with atom 1 = 53508 Num. of grids overlapping with atom 2 = 53508 ******************************************************* Orbital optimization SCF calculation at MD = 1 ******************************************************* Calculation of the overlap matrix Calculation of the nonlocal matrix Calculation of the VNA projector matrix ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 1 G-SCF= 1 L-SCF= 1 Solving the eigenvalue problem... 1 O MulP 3.7519 3.7519 sum 7.5039 2 C MulP 1.2481 1.2481 sum 2.4961 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.010000000000 Uele = -4.628744758157 dUele = 1.000000000000 NormRD = 1.000000000000 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 1 G-SCF= 2 L-SCF= 2 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 1.0656 1.0656 sum 2.1311 2 C MulP 3.9344 3.9344 sum 7.8689 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001422209813 Uele = -5.398588554187 dUele = 0.769843796030 NormRD = 2.455872828571 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 1 G-SCF= 3 L-SCF= 3 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 1.0666 1.0666 sum 2.1331 2 C MulP 3.9334 3.9334 sum 7.8669 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.300000000000 Uele = -5.391402711831 dUele = 0.007185842356 NormRD = 2.450554261104 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 1 G-SCF= 4 L-SCF= 4 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.7618 3.7618 sum 7.5236 2 C MulP 1.2382 1.2382 sum 2.4764 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.300000000000 Uele = -5.490939750695 dUele = 0.099537038864 NormRD = 0.765622637988 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 1 G-SCF= 5 L-SCF= 5 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 2.1716 2.1716 sum 4.3432 2 C MulP 2.8284 2.8284 sum 5.6568 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.092019498060 Uele = -4.592684427396 dUele = 0.898255323299 NormRD = 1.151028685846 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 1 G-SCF= 6 L-SCF= 6 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1917 3.1917 sum 6.3834 2 C MulP 1.8083 1.8083 sum 3.6166 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.092019498060 Uele = -4.829014590365 dUele = 0.236330162969 NormRD = 0.534743702833 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 1 G-SCF= 7 L-SCF= 7 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1247 3.1247 sum 6.2494 2 C MulP 1.8753 1.8753 sum 3.7506 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.092019498060 Uele = -4.820328657643 dUele = 0.008685932722 NormRD = 0.511609255144 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 1 G-SCF= 8 L-SCF= 8 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.4597 3.4597 sum 6.9195 2 C MulP 1.5403 1.5403 sum 3.0805 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.092019498060 Uele = -5.137444944055 dUele = 0.317116286412 NormRD = 0.358991009569 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 1 G-SCF= 9 L-SCF= 9 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1568 3.1568 sum 6.3136 2 C MulP 1.8432 1.8432 sum 3.6864 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.092019498060 Uele = -5.008863340043 dUele = 0.128581604012 NormRD = 0.048594833483 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 1 G-SCF=10 L-SCF=10 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1195 3.1195 sum 6.2390 2 C MulP 1.8805 1.8805 sum 3.7610 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.092019498060 Uele = -5.001935581804 dUele = 0.006927758239 NormRD = 0.015460106900 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 1 G-SCF=11 L-SCF=11 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1269 3.1269 sum 6.2538 2 C MulP 1.8731 1.8731 sum 3.7462 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.092019498060 Uele = -5.006733134514 dUele = 0.004797552710 NormRD = 0.011196192434 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 1 G-SCF=12 L-SCF=12 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1233 3.1233 sum 6.2467 2 C MulP 1.8767 1.8767 sum 3.7533 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.092019498060 Uele = -5.006107452784 dUele = 0.000625681730 NormRD = 0.007354543280 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 1 G-SCF=13 L-SCF=13 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1174 3.1174 sum 6.2348 2 C MulP 1.8826 1.8826 sum 3.7652 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.092019498060 Uele = -5.005016651571 dUele = 0.001090801213 NormRD = 0.000804852042 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 1 G-SCF=14 L-SCF=14 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1167 3.1167 sum 6.2334 2 C MulP 1.8833 1.8833 sum 3.7666 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.092019498060 Uele = -5.004856068880 dUele = 0.000160582691 NormRD = 0.000065997238 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 1 G-SCF=15 L-SCF=15 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1166 3.1166 sum 6.2332 2 C MulP 1.8834 1.8834 sum 3.7668 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.092019498060 Uele = -5.004846545420 dUele = 0.000009523460 NormRD = 0.000001303508 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 1 G-SCF=16 L-SCF=16 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1166 3.1166 sum 6.2332 2 C MulP 1.8834 1.8834 sum 3.7668 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.092019498060 Uele = -5.004845906705 dUele = 0.000000638715 NormRD = 0.000000785962 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 1 G-SCF=17 L-SCF=17 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1166 3.1166 sum 6.2332 2 C MulP 1.8834 1.8834 sum 3.7668 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.092019498060 Uele = -5.004846228260 dUele = 0.000000321555 NormRD = 0.000000011544 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 1 G-SCF=18 L-SCF=18 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1166 3.1166 sum 6.2332 2 C MulP 1.8834 1.8834 sum 3.7668 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.092019498060 Uele = -5.004846221392 dUele = 0.000000006868 NormRD = 0.000000008925 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 1 G-SCF=19 L-SCF=19 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1166 3.1166 sum 6.2332 2 C MulP 1.8834 1.8834 sum 3.7668 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.092019498060 Uele = -5.004846224181 dUele = 0.000000002789 NormRD = 0.000000000008 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 1 G-SCF=20 L-SCF=20 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1166 3.1166 sum 6.2332 2 C MulP 1.8834 1.8834 sum 3.7668 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Norm of derivatives = 0.113116622295 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -5.004846224178 dUele = 0.000000000002 NormRD = 0.000000000000 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 2 G-SCF=21 L-SCF= 1 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1411 3.1411 sum 6.2821 2 C MulP 1.8589 1.8589 sum 3.7179 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -4.976104157436 dUele = 0.028742066743 NormRD = 0.024654666173 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 2 G-SCF=22 L-SCF= 2 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 2.8949 2.8949 sum 5.7899 2 C MulP 2.1051 2.1051 sum 4.2101 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -4.895774568497 dUele = 0.080329588938 NormRD = 0.239201184233 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 2 G-SCF=23 L-SCF= 3 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 2.8977 2.8977 sum 5.7954 2 C MulP 2.1023 2.1023 sum 4.2046 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.042909742324 Uele = -4.896477176520 dUele = 0.000702608023 NormRD = 0.236397493502 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 2 G-SCF=24 L-SCF= 4 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.0092 3.0092 sum 6.0184 2 C MulP 1.9908 1.9908 sum 3.9816 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.057918857519 Uele = -4.927868130049 dUele = 0.031390953529 NormRD = 0.120340114280 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 2 G-SCF=25 L-SCF= 5 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.0785 3.0785 sum 6.1570 2 C MulP 1.9215 1.9215 sum 3.8430 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.067621038101 Uele = -4.950814482857 dUele = 0.022946352807 NormRD = 0.045583133837 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 2 G-SCF=26 L-SCF= 6 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1070 3.1070 sum 6.2139 2 C MulP 1.8930 1.8930 sum 3.7861 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.067621038101 Uele = -4.961200809932 dUele = 0.010386327075 NormRD = 0.014184764190 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 2 G-SCF=27 L-SCF= 7 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1153 3.1153 sum 6.2306 2 C MulP 1.8847 1.8847 sum 3.7694 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.067621038101 Uele = -4.964384632873 dUele = 0.003183822941 NormRD = 0.004994465752 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 2 G-SCF=28 L-SCF= 8 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1144 3.1144 sum 6.2288 2 C MulP 1.8856 1.8856 sum 3.7712 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.067621038101 Uele = -4.964694802772 dUele = 0.000310169899 NormRD = 0.005196439963 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 2 G-SCF=29 L-SCF= 9 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1187 3.1187 sum 6.2373 2 C MulP 1.8813 1.8813 sum 3.7627 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.067621038101 Uele = -4.966248073670 dUele = 0.001553270898 NormRD = 0.000422843777 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 2 G-SCF=30 L-SCF=10 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1190 3.1190 sum 6.2380 2 C MulP 1.8810 1.8810 sum 3.7620 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.067621038101 Uele = -4.966396914661 dUele = 0.000148840991 NormRD = 0.000025667861 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 2 G-SCF=31 L-SCF=11 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1190 3.1190 sum 6.2381 2 C MulP 1.8810 1.8810 sum 3.7619 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.067621038101 Uele = -4.966403518519 dUele = 0.000006603858 NormRD = 0.000000470509 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 2 G-SCF=32 L-SCF=12 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1190 3.1190 sum 6.2381 2 C MulP 1.8810 1.8810 sum 3.7619 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.067621038101 Uele = -4.966403396937 dUele = 0.000000121582 NormRD = 0.000000051464 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 2 G-SCF=33 L-SCF=13 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1190 3.1190 sum 6.2381 2 C MulP 1.8810 1.8810 sum 3.7619 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.067621038101 Uele = -4.966403407336 dUele = 0.000000010399 NormRD = 0.000000000773 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 2 G-SCF=34 L-SCF=14 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1190 3.1190 sum 6.2381 2 C MulP 1.8810 1.8810 sum 3.7619 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Norm of derivatives = 0.080573572700 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -4.966403407513 dUele = 0.000000000177 NormRD = 0.000000000030 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 3 G-SCF=35 L-SCF= 1 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1497 3.1497 sum 6.2993 2 C MulP 1.8503 1.8503 sum 3.7007 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -4.933238221687 dUele = 0.033165185827 NormRD = 0.030946448634 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 3 G-SCF=36 L-SCF= 2 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 2.8372 2.8372 sum 5.6744 2 C MulP 2.1628 2.1628 sum 4.3256 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -4.836423070362 dUele = 0.096815151324 NormRD = 0.301229913902 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 3 G-SCF=37 L-SCF= 3 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 2.8408 2.8408 sum 5.6816 2 C MulP 2.1592 2.1592 sum 4.3184 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.041953435711 Uele = -4.837260398398 dUele = 0.000837328036 NormRD = 0.297618211413 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 3 G-SCF=38 L-SCF= 4 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 2.9831 2.9831 sum 5.9662 2 C MulP 2.0169 2.0169 sum 4.0338 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.056673460310 Uele = -4.874504688924 dUele = 0.037244290525 NormRD = 0.151678458110 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 3 G-SCF=39 L-SCF= 5 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.0702 3.0702 sum 6.1404 2 C MulP 1.9298 1.9298 sum 3.8596 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.066578228624 Uele = -4.902352965227 dUele = 0.027848276304 NormRD = 0.058503243919 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 3 G-SCF=40 L-SCF= 6 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1062 3.1062 sum 6.2125 2 C MulP 1.8938 1.8938 sum 3.7875 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.066578228624 Uele = -4.915356282683 dUele = 0.013003317455 NormRD = 0.018854016511 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 3 G-SCF=41 L-SCF= 7 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1170 3.1170 sum 6.2340 2 C MulP 1.8830 1.8830 sum 3.7660 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.066578228624 Uele = -4.919472445063 dUele = 0.004116162380 NormRD = 0.006965563842 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 3 G-SCF=42 L-SCF= 8 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1150 3.1150 sum 6.2301 2 C MulP 1.8850 1.8850 sum 3.7699 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.066578228624 Uele = -4.919547762126 dUele = 0.000075317064 NormRD = 0.007970238075 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 3 G-SCF=43 L-SCF= 9 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1219 3.1219 sum 6.2437 2 C MulP 1.8781 1.8781 sum 3.7563 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.066578228624 Uele = -4.922086861958 dUele = 0.002539099832 NormRD = 0.000361807999 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 3 G-SCF=44 L-SCF=10 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1221 3.1221 sum 6.2443 2 C MulP 1.8779 1.8779 sum 3.7557 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.066578228624 Uele = -4.922206755885 dUele = 0.000119893927 NormRD = 0.000039582286 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 3 G-SCF=45 L-SCF=11 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1222 3.1222 sum 6.2444 2 C MulP 1.8778 1.8778 sum 3.7556 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.066578228624 Uele = -4.922216149138 dUele = 0.000009393253 NormRD = 0.000001088932 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 3 G-SCF=46 L-SCF=12 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1222 3.1222 sum 6.2444 2 C MulP 1.8778 1.8778 sum 3.7556 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.066578228624 Uele = -4.922215951066 dUele = 0.000000198073 NormRD = 0.000000070036 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 3 G-SCF=47 L-SCF=13 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1222 3.1222 sum 6.2444 2 C MulP 1.8778 1.8778 sum 3.7556 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.066578228624 Uele = -4.922215968169 dUele = 0.000000017104 NormRD = 0.000000001136 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 3 G-SCF=48 L-SCF=14 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1222 3.1222 sum 6.2444 2 C MulP 1.8778 1.8778 sum 3.7556 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Norm of derivatives = 0.050314053234 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -4.922215967940 dUele = 0.000000000230 NormRD = 0.000000000041 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 4 G-SCF=49 L-SCF= 1 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1484 3.1484 sum 6.2968 2 C MulP 1.8516 1.8516 sum 3.7032 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -4.896980436797 dUele = 0.025235531143 NormRD = 0.026522620777 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 4 G-SCF=50 L-SCF= 2 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 2.8870 2.8870 sum 5.7741 2 C MulP 2.1130 2.1130 sum 4.2259 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -4.814452772522 dUele = 0.082527664274 NormRD = 0.253736066288 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 4 G-SCF=51 L-SCF= 3 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 2.8900 2.8900 sum 5.7799 2 C MulP 2.1100 2.1100 sum 4.2201 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.042883161542 Uele = -4.815185863092 dUele = 0.000733090569 NormRD = 0.250760156993 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 4 G-SCF=52 L-SCF= 4 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.0084 3.0084 sum 6.0167 2 C MulP 1.9916 1.9916 sum 3.9833 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.057922364968 Uele = -4.848059306295 dUele = 0.032873443203 NormRD = 0.127775564140 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 4 G-SCF=53 L-SCF= 5 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.0816 3.0816 sum 6.1633 2 C MulP 1.9184 1.9184 sum 3.8367 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.067772450166 Uele = -4.872238464433 dUele = 0.024179158138 NormRD = 0.048712588420 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 4 G-SCF=54 L-SCF= 6 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1119 3.1119 sum 6.2238 2 C MulP 1.8881 1.8881 sum 3.7762 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.067772450166 Uele = -4.883289787034 dUele = 0.011051322601 NormRD = 0.015307730209 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 4 G-SCF=55 L-SCF= 7 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1208 3.1208 sum 6.2416 2 C MulP 1.8792 1.8792 sum 3.7584 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.067772450166 Uele = -4.886705191083 dUele = 0.003415404049 NormRD = 0.005426341682 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 4 G-SCF=56 L-SCF= 8 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1199 3.1199 sum 6.2398 2 C MulP 1.8801 1.8801 sum 3.7602 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.067772450166 Uele = -4.886865748929 dUele = 0.000160557846 NormRD = 0.005610294402 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 4 G-SCF=57 L-SCF= 9 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1248 3.1248 sum 6.2495 2 C MulP 1.8752 1.8752 sum 3.7505 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.067772450166 Uele = -4.888722219779 dUele = 0.001856470849 NormRD = 0.000161980860 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 4 G-SCF=58 L-SCF=10 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1249 3.1249 sum 6.2498 2 C MulP 1.8751 1.8751 sum 3.7502 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.067772450166 Uele = -4.888774204124 dUele = 0.000051984346 NormRD = 0.000007232300 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 4 G-SCF=59 L-SCF=11 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1249 3.1249 sum 6.2499 2 C MulP 1.8751 1.8751 sum 3.7501 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.067772450166 Uele = -4.888774880842 dUele = 0.000000676718 NormRD = 0.000000722968 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 4 G-SCF=60 L-SCF=12 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1249 3.1249 sum 6.2499 2 C MulP 1.8751 1.8751 sum 3.7501 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.067772450166 Uele = -4.888774683466 dUele = 0.000000197376 NormRD = 0.000000061425 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 4 G-SCF=61 L-SCF=13 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1249 3.1249 sum 6.2499 2 C MulP 1.8751 1.8751 sum 3.7501 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.067772450166 Uele = -4.888774691044 dUele = 0.000000007578 NormRD = 0.000000000649 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 4 G-SCF=62 L-SCF=14 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1249 3.1249 sum 6.2499 2 C MulP 1.8751 1.8751 sum 3.7501 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Norm of derivatives = 0.032047053955 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -4.888774690946 dUele = 0.000000000098 NormRD = 0.000000000004 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 5 G-SCF=63 L-SCF= 1 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1469 3.1469 sum 6.2937 2 C MulP 1.8531 1.8531 sum 3.7063 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -4.869490135021 dUele = 0.019284555925 NormRD = 0.022247753326 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 5 G-SCF=64 L-SCF= 2 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 2.9327 2.9327 sum 5.8654 2 C MulP 2.0673 2.0673 sum 4.1346 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -4.800414736319 dUele = 0.069075398703 NormRD = 0.209354182328 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 5 G-SCF=65 L-SCF= 3 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 2.9350 2.9350 sum 5.8701 2 C MulP 2.0650 2.0650 sum 4.1299 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.043913073966 Uele = -4.801040378487 dUele = 0.000625642168 NormRD = 0.206956720737 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 5 G-SCF=66 L-SCF= 4 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.0317 3.0317 sum 6.0633 2 C MulP 1.9683 1.9683 sum 3.9367 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.059255390862 Uele = -4.829434672224 dUele = 0.028394293736 NormRD = 0.105307929772 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 5 G-SCF=67 L-SCF= 5 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.0921 3.0921 sum 6.1842 2 C MulP 1.9079 1.9079 sum 3.8158 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.068998646253 Uele = -4.849981227410 dUele = 0.020546555186 NormRD = 0.039572440371 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 5 G-SCF=68 L-SCF= 6 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1169 3.1169 sum 6.2338 2 C MulP 1.8831 1.8831 sum 3.7662 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.068998646253 Uele = -4.859145965960 dUele = 0.009164738550 NormRD = 0.012098820268 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 5 G-SCF=69 L-SCF= 7 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1241 3.1241 sum 6.2481 2 C MulP 1.8759 1.8759 sum 3.7519 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.068998646253 Uele = -4.861904451759 dUele = 0.002758485799 NormRD = 0.004110555101 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 5 G-SCF=70 L-SCF= 8 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1239 3.1239 sum 6.2478 2 C MulP 1.8761 1.8761 sum 3.7522 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.068998646253 Uele = -4.862107689171 dUele = 0.000203237413 NormRD = 0.003789950815 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 5 G-SCF=71 L-SCF= 9 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1271 3.1271 sum 6.2543 2 C MulP 1.8729 1.8729 sum 3.7457 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.068998646253 Uele = -4.863387842947 dUele = 0.001280153775 NormRD = 0.000118638889 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 5 G-SCF=72 L-SCF=10 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1272 3.1272 sum 6.2545 2 C MulP 1.8728 1.8728 sum 3.7455 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.068998646253 Uele = -4.863413053808 dUele = 0.000025210862 NormRD = 0.000021271834 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 5 G-SCF=73 L-SCF=11 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1273 3.1273 sum 6.2545 2 C MulP 1.8727 1.8727 sum 3.7455 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.068998646253 Uele = -4.863419765700 dUele = 0.000006711892 NormRD = 0.000000496397 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 5 G-SCF=74 L-SCF=12 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1273 3.1273 sum 6.2545 2 C MulP 1.8727 1.8727 sum 3.7455 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.068998646253 Uele = -4.863419598389 dUele = 0.000000167310 NormRD = 0.000000047330 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 5 G-SCF=75 L-SCF=13 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1273 3.1273 sum 6.2545 2 C MulP 1.8727 1.8727 sum 3.7455 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.068998646253 Uele = -4.863419602135 dUele = 0.000000003746 NormRD = 0.000000000275 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 5 G-SCF=76 L-SCF=14 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1273 3.1273 sum 6.2545 2 C MulP 1.8727 1.8727 sum 3.7455 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Norm of derivatives = 0.020751408221 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -4.863419601998 dUele = 0.000000000137 NormRD = 0.000000000010 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 6 G-SCF=77 L-SCF= 1 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1455 3.1455 sum 6.2909 2 C MulP 1.8545 1.8545 sum 3.7091 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -4.848494445854 dUele = 0.014925156144 NormRD = 0.018486391031 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 6 G-SCF=78 L-SCF= 2 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 2.9712 2.9712 sum 5.9424 2 C MulP 2.0288 2.0288 sum 4.0576 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -4.791169295113 dUele = 0.057325150740 NormRD = 0.171392596422 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 6 G-SCF=79 L-SCF= 3 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 2.9730 2.9730 sum 5.9461 2 C MulP 2.0270 2.0270 sum 4.0539 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.044928402878 Uele = -4.791695555968 dUele = 0.000526260855 NormRD = 0.169474466159 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 6 G-SCF=80 L-SCF= 4 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.0514 3.0514 sum 6.1029 2 C MulP 1.9486 1.9486 sum 3.8971 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.060535881312 Uele = -4.815908099528 dUele = 0.024212543560 NormRD = 0.086052642583 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 6 G-SCF=81 L-SCF= 5 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1009 3.1009 sum 6.2019 2 C MulP 1.8991 1.8991 sum 3.7981 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.070144854234 Uele = -4.833172981322 dUele = 0.017264881794 NormRD = 0.031849659067 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 6 G-SCF=82 L-SCF= 6 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1210 3.1210 sum 6.2421 2 C MulP 1.8790 1.8790 sum 3.7579 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.070144854234 Uele = -4.840688793587 dUele = 0.007515812264 NormRD = 0.009479351144 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 6 G-SCF=83 L-SCF= 7 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1268 3.1268 sum 6.2535 2 C MulP 1.8732 1.8732 sum 3.7465 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.070144854234 Uele = -4.842892725240 dUele = 0.002203931653 NormRD = 0.003093977405 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 6 G-SCF=84 L-SCF= 8 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1270 3.1270 sum 6.2540 2 C MulP 1.8730 1.8730 sum 3.7460 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.070144854234 Uele = -4.843103847992 dUele = 0.000211122752 NormRD = 0.002515058954 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 6 G-SCF=85 L-SCF= 9 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1291 3.1291 sum 6.2581 2 C MulP 1.8709 1.8709 sum 3.7419 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.070144854234 Uele = -4.843945889985 dUele = 0.000842041993 NormRD = 0.000163969950 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 6 G-SCF=86 L-SCF=10 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1292 3.1292 sum 6.2584 2 C MulP 1.8708 1.8708 sum 3.7416 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.070144854234 Uele = -4.843986663485 dUele = 0.000040773500 NormRD = 0.000015734396 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 6 G-SCF=87 L-SCF=11 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1292 3.1292 sum 6.2584 2 C MulP 1.8708 1.8708 sum 3.7416 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.070144854234 Uele = -4.843991606200 dUele = 0.000004942715 NormRD = 0.000000334003 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 6 G-SCF=88 L-SCF=12 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1292 3.1292 sum 6.2584 2 C MulP 1.8708 1.8708 sum 3.7416 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.070144854234 Uele = -4.843991472670 dUele = 0.000000133530 NormRD = 0.000000032786 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 6 G-SCF=89 L-SCF=13 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1292 3.1292 sum 6.2584 2 C MulP 1.8708 1.8708 sum 3.7416 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.070144854234 Uele = -4.843991474673 dUele = 0.000000002003 NormRD = 0.000000000415 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 6 G-SCF=90 L-SCF=14 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1292 3.1292 sum 6.2584 2 C MulP 1.8708 1.8708 sum 3.7416 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.070144854234 Uele = -4.843991474531 dUele = 0.000000000142 NormRD = 0.000000000006 Criterion = 0.000000001000 Force calculation Force calculation #1 Force calculation #2 Force calculation #3 Force calculation #4 Force calculation #5 Total Energy Force calculation #6 Force calculation #7 ******************************************************* Dipole moment (Debye) ******************************************************* Absolute D 1.13402503 Dx Dy Dz Total 1.13402503 0.00000000 0.00000000 Core 30.74052351 0.00000000 0.00000000 Electron -29.60649848 0.00000000 0.00000000 Back ground -0.00000000 0.00000000 0.00000000 ******************************************************* Total Energy (Hartree) at MD = 1 ******************************************************* Uele = -4.843991474531 Ukin = 14.063275510979 UH0 = -26.457650043134 UH1 = 0.098736840670 Una = -15.440896576666 Unl = 3.273791626418 Uxc0 = -2.674541995206 Uxc1 = -2.674541995206 Ucore = 7.937658735000 Uhub = 0.000000000000 Ucs = 0.000000000000 Uzs = 0.000000000000 Uzo = 0.000000000000 Uef = 0.000000000000 UvdW = 0.000000000000 Utot = -21.874167897146 Note: Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW Uele: band energy Ukin: kinetic energy UH0: electric part of screened Coulomb energy UH1: difference electron-electron Coulomb energy Una: neutral atom potential energy Unl: non-local potential energy Uxc0: exchange-correlation energy for alpha spin Uxc1: exchange-correlation energy for beta spin Ucore: core-core Coulomb energy Uhub: LDA+U energy Ucs: constraint energy for spin orientation Uzs: Zeeman term for spin magnetic moment Uzo: Zeeman term for orbital magnetic moment Uef: electric energy by electric field UvdW: semi-empirical vdW energy (see also PRB 72, 045121(2005) for the energy contributions) ******************************************************* Computational times (s) at MD = 1 ******************************************************* DFT in total = 23.93449 Set_OLP_Kin = 0.17663 Set_Nonlocal = 0.08030 Set_ProExpn_VNA = 0.22019 Set_Hamiltonian = 18.36183 Poisson = 3.00146 diagonalization = 0.03313 Mixing_DM = 0.00422 Force = 0.29134 Total_Energy = 0.44366 Set_Aden_Grid = 0.04293 Set_Orbitals_Grid = 0.12557 Set_Density_Grid = 1.05056 RestartFileDFT = 0.00375 Mulliken_Charge = 0.02035 FFT(2D)_Density = 0.00000 ******************************************************* MD or geometry opt. at MD = 1 ******************************************************* SD_scaling= 1.259817324989 |Maximum force| (Hartree/Bohr) = 0.172437767437 Criterion (Hartree/Bohr) = 0.000100000000 atom= 1, XYZ(ang) Fxyz(a.u.)= 0.1054 0.0000 0.0000 -0.1718 -0.0000 -0.0000 atom= 2, XYZ(ang) Fxyz(a.u.)= 1.4942 0.0000 -0.0000 0.1724 -0.0000 0.0000 ******************************************************* Analysis of neighbors and setting of grids ******************************************************* ******************************************************* Allocation of atoms to proccesors at MD_iter= 2 ******************************************************* proc = 0 # of atoms= 2 estimated weight= 2.00000 TFNAN= 2 Average FNAN= 1.00000 TSNAN= 0 Average SNAN= 0.00000 CpyCell= 2 ct_AN= 1 FNAN SNAN 1 0 CpyCell= 2 ct_AN= 2 FNAN SNAN 1 0 Info. of cutoff energy and num. of grids lattice vectors (bohr) A = 17.955637770240, 0.000000000000, 0.000000000000 B = 0.000000000000, 13.851491994185, 0.000000000000 C = 0.000000000000, 0.000000000000, 13.851491994185 reciprocal lattice vectors (bohr^-1) RA = 0.349928272534, 0.000000000000, 0.000000000000 RB = 0.000000000000, 0.453610723655, 0.000000000000 RC = 0.000000000000, 0.000000000000, 0.453610723655 Required cutoff energy (Ryd) for 3D-grids = 150.0000 Used cutoff energy (Ryd) for 3D-grids = 150.0010, 150.0010, 150.0010 Num. of grids of a-, b-, and c-axes = 70, 54, 54 Cell_Volume = 3445.037441039801 (Bohr^3) GridVol = 0.016877510489 (Bohr^3) Cell vectors (bohr) of the grid cell (gtv) gtv_a = 0.256509111003, 0.000000000000, 0.000000000000 gtv_b = 0.000000000000, 0.256509111003, 0.000000000000 gtv_c = 0.000000000000, 0.000000000000, 0.256509111003 |gtv_a| = 0.256509111003 |gtv_b| = 0.256509111003 |gtv_c| = 0.256509111003 Num. of grids overlapping with atom 1 = 53500 Num. of grids overlapping with atom 2 = 53500 ******************************************************* SCF calculation at MD = 2 ******************************************************* Calculation of the overlap matrix Calculation of the nonlocal matrix Calculation of the VNA projector matrix ******************* MD= 2 SCF= 1 ******************* Found restart files Solving the eigenvalue problem... 1 O MulP 3.6525 3.6525 sum 7.3049 2 C MulP 1.3475 1.3475 sum 2.6951 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.300000000000 Uele = -4.856810346438 dUele = 1.000000000000 NormRD = 1.000000000000 Criterion = 0.000000001000 ******************* MD= 2 SCF= 2 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 1.2978 1.2978 sum 2.5956 2 C MulP 3.7022 3.7022 sum 7.4044 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.051260142041 Uele = -5.100921065904 dUele = 0.244110719466 NormRD = 2.202839160029 Criterion = 0.000000001000 ******************* MD= 2 SCF= 3 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 1.4363 1.4363 sum 2.8727 2 C MulP 3.5637 3.5637 sum 7.1273 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.216695890224 Uele = -4.982098064276 dUele = 0.118823001627 NormRD = 1.924740261535 Criterion = 0.000000001000 ******************* MD= 2 SCF= 4 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.3962 3.3962 sum 6.7924 2 C MulP 1.6038 1.6038 sum 3.2076 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.228412643405 Uele = -5.420741486580 dUele = 0.438643422304 NormRD = 0.435928940227 Criterion = 0.000000001000 ******************* MD= 2 SCF= 5 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.0559 3.0559 sum 6.1117 2 C MulP 1.9441 1.9441 sum 3.8883 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.300000000000 Uele = -5.171838634022 dUele = 0.248902852558 NormRD = 0.398035013756 Criterion = 0.000000001000 ******************* MD= 2 SCF= 6 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.2025 3.2025 sum 6.4049 2 C MulP 1.7975 1.7975 sum 3.5951 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.300000000000 Uele = -5.285908312150 dUele = 0.114069678128 NormRD = 0.223044642309 Criterion = 0.000000001000 ******************* MD= 2 SCF= 7 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.0740 3.0740 sum 6.1479 2 C MulP 1.9260 1.9260 sum 3.8521 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.300000000000 Uele = -5.223271155029 dUele = 0.062637157120 NormRD = 0.213148593337 Criterion = 0.000000001000 ******************* MD= 2 SCF= 8 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1638 3.1638 sum 6.3275 2 C MulP 1.8362 1.8362 sum 3.6725 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.300000000000 Uele = -5.299667840117 dUele = 0.076396685088 NormRD = 0.072747660233 Criterion = 0.000000001000 ******************* MD= 2 SCF= 9 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1171 3.1171 sum 6.2341 2 C MulP 1.8829 1.8829 sum 3.7659 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.300000000000 Uele = -5.295300530879 dUele = 0.004367309238 NormRD = 0.026072099143 Criterion = 0.000000001000 ******************* MD= 2 SCF=10 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1368 3.1368 sum 6.2737 2 C MulP 1.8632 1.8632 sum 3.7263 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.300000000000 Uele = -5.308054936162 dUele = 0.012754405282 NormRD = 0.000689270974 Criterion = 0.000000001000 ******************* MD= 2 SCF=11 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1372 3.1372 sum 6.2745 2 C MulP 1.8628 1.8628 sum 3.7255 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.300000000000 Uele = -5.308404336605 dUele = 0.000349400443 NormRD = 0.000036198762 Criterion = 0.000000001000 ******************* MD= 2 SCF=12 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1372 3.1372 sum 6.2745 2 C MulP 1.8628 1.8628 sum 3.7255 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.300000000000 Uele = -5.308405651832 dUele = 0.000001315227 NormRD = 0.000014163922 Criterion = 0.000000001000 ******************* MD= 2 SCF=13 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1372 3.1372 sum 6.2744 2 C MulP 1.8628 1.8628 sum 3.7256 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.300000000000 Uele = -5.308400959156 dUele = 0.000004692676 NormRD = 0.000000321010 Criterion = 0.000000001000 ******************* MD= 2 SCF=14 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1372 3.1372 sum 6.2744 2 C MulP 1.8628 1.8628 sum 3.7256 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.300000000000 Uele = -5.308401063464 dUele = 0.000000104308 NormRD = 0.000000008214 Criterion = 0.000000001000 ******************* MD= 2 SCF=15 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1372 3.1372 sum 6.2744 2 C MulP 1.8628 1.8628 sum 3.7256 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.300000000000 Uele = -5.308401059034 dUele = 0.000000004430 NormRD = 0.000000001305 Criterion = 0.000000001000 ******************* MD= 2 SCF=16 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1372 3.1372 sum 6.2744 2 C MulP 1.8628 1.8628 sum 3.7256 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.300000000000 Uele = -5.308401059728 dUele = 0.000000000694 NormRD = 0.000000000005 Criterion = 0.000000001000 Force calculation Force calculation #1 Force calculation #2 Force calculation #3 Force calculation #4 Force calculation #5 Total Energy Force calculation #6 Force calculation #7 ******************************************************* Dipole moment (Debye) ******************************************************* Absolute D 0.67610652 Dx Dy Dz Total 0.67610652 -0.00000000 0.00000000 Core 31.74584038 0.00000000 0.00000000 Electron -31.06973386 -0.00000000 0.00000000 Back ground -0.00000000 0.00000000 0.00000000 ******************************************************* Total Energy (Hartree) at MD = 2 ******************************************************* Uele = -5.308401059728 Ukin = 14.120132020529 UH0 = -27.476025323880 UH1 = 0.108418252514 Una = -15.676014746284 Unl = 3.249527838519 Uxc0 = -2.702747206989 Uxc1 = -2.702747206989 Ucore = 9.145268240731 Uhub = 0.000000000000 Ucs = 0.000000000000 Uzs = 0.000000000000 Uzo = 0.000000000000 Uef = 0.000000000000 UvdW = 0.000000000000 Utot = -21.934188131848 Note: Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW Uele: band energy Ukin: kinetic energy UH0: electric part of screened Coulomb energy UH1: difference electron-electron Coulomb energy Una: neutral atom potential energy Unl: non-local potential energy Uxc0: exchange-correlation energy for alpha spin Uxc1: exchange-correlation energy for beta spin Ucore: core-core Coulomb energy Uhub: LDA+U energy Ucs: constraint energy for spin orientation Uzs: Zeeman term for spin magnetic moment Uzo: Zeeman term for orbital magnetic moment Uef: electric energy by electric field UvdW: semi-empirical vdW energy (see also PRB 72, 045121(2005) for the energy contributions) ******************************************************* Computational times (s) at MD = 2 ******************************************************* DFT in total = 4.88833 Set_OLP_Kin = 0.14344 Set_Nonlocal = 0.07770 Set_ProExpn_VNA = 0.18665 Set_Hamiltonian = 2.96855 Poisson = 0.50487 diagonalization = 0.00634 Mixing_DM = 0.00076 Force = 0.26070 Total_Energy = 0.38424 Set_Aden_Grid = 0.04523 Set_Orbitals_Grid = 0.08862 Set_Density_Grid = 0.19079 RestartFileDFT = 0.00762 Mulliken_Charge = 0.00462 FFT(2D)_Density = 0.00000 ******************************************************* MD or geometry opt. at MD = 2 ******************************************************* SD_scaling= 1.259817324989 |Maximum force| (Hartree/Bohr) = 0.109531763437 Criterion (Hartree/Bohr) = 0.000100000000 atom= 1, XYZ(ang) Fxyz(a.u.)= 0.1779 0.0000 -0.0000 -0.1087 -0.0000 0.0000 atom= 2, XYZ(ang) Fxyz(a.u.)= 1.4211 -0.0000 0.0000 0.1095 0.0000 -0.0000 ******************************************************* Analysis of neighbors and setting of grids ******************************************************* ******************************************************* Allocation of atoms to proccesors at MD_iter= 3 ******************************************************* proc = 0 # of atoms= 2 estimated weight= 2.00000 TFNAN= 2 Average FNAN= 1.00000 TSNAN= 0 Average SNAN= 0.00000 CpyCell= 2 ct_AN= 1 FNAN SNAN 1 0 CpyCell= 2 ct_AN= 2 FNAN SNAN 1 0 Info. of cutoff energy and num. of grids lattice vectors (bohr) A = 17.955637770240, 0.000000000000, 0.000000000000 B = 0.000000000000, 13.851491994185, 0.000000000000 C = 0.000000000000, 0.000000000000, 13.851491994185 reciprocal lattice vectors (bohr^-1) RA = 0.349928272534, 0.000000000000, 0.000000000000 RB = 0.000000000000, 0.453610723655, 0.000000000000 RC = 0.000000000000, 0.000000000000, 0.453610723655 Required cutoff energy (Ryd) for 3D-grids = 150.0000 Used cutoff energy (Ryd) for 3D-grids = 150.0010, 150.0010, 150.0010 Num. of grids of a-, b-, and c-axes = 70, 54, 54 Cell_Volume = 3445.037441039801 (Bohr^3) GridVol = 0.016877510489 (Bohr^3) Cell vectors (bohr) of the grid cell (gtv) gtv_a = 0.256509111003, 0.000000000000, 0.000000000000 gtv_b = 0.000000000000, 0.256509111003, 0.000000000000 gtv_c = 0.000000000000, 0.000000000000, 0.256509111003 |gtv_a| = 0.256509111003 |gtv_b| = 0.256509111003 |gtv_c| = 0.256509111003 Num. of grids overlapping with atom 1 = 53608 Num. of grids overlapping with atom 2 = 53632 ******************************************************* Orbital optimization SCF calculation at MD = 3 ******************************************************* Calculation of the overlap matrix Calculation of the nonlocal matrix Calculation of the VNA projector matrix ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 1 G-SCF= 1 L-SCF= 1 Solving the eigenvalue problem... 1 O MulP 3.5382 3.5382 sum 7.0765 2 C MulP 1.4618 1.4618 sum 2.9235 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.300000000000 Uele = -5.091647774328 dUele = 1.000000000000 NormRD = 1.000000000000 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 1 G-SCF= 2 L-SCF= 2 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 1.7073 1.7073 sum 3.4146 2 C MulP 3.2927 3.2927 sum 6.5854 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.076432770574 Uele = -5.221522391324 dUele = 0.129874616997 NormRD = 1.710268398873 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 1 G-SCF= 3 L-SCF= 3 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 2.0746 2.0746 sum 4.1492 2 C MulP 2.9254 2.9254 sum 5.8508 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.166331596030 Uele = -5.262682394125 dUele = 0.041160002801 NormRD = 1.257343388941 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 1 G-SCF= 4 L-SCF= 4 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.0364 3.0364 sum 6.0728 2 C MulP 1.9636 1.9636 sum 3.9272 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.177105152346 Uele = -5.635471087775 dUele = 0.372788693650 NormRD = 0.310111482932 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 1 G-SCF= 5 L-SCF= 5 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1307 3.1307 sum 6.2614 2 C MulP 1.8693 1.8693 sum 3.7386 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.300000000000 Uele = -5.710196997842 dUele = 0.074725910067 NormRD = 0.203078889950 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 1 G-SCF= 6 L-SCF= 6 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1501 3.1501 sum 6.3002 2 C MulP 1.8499 1.8499 sum 3.6998 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.300000000000 Uele = -5.731585025742 dUele = 0.021388027900 NormRD = 0.131388771986 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 1 G-SCF= 7 L-SCF= 7 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1429 3.1429 sum 6.2858 2 C MulP 1.8571 1.8571 sum 3.7142 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.300000000000 Uele = -5.730014551120 dUele = 0.001570474622 NormRD = 0.092086800456 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 1 G-SCF= 8 L-SCF= 8 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1882 3.1882 sum 6.3764 2 C MulP 1.8118 1.8118 sum 3.6236 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.300000000000 Uele = -5.782504421893 dUele = 0.052489870772 NormRD = 0.054714891146 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 1 G-SCF= 9 L-SCF= 9 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1348 3.1348 sum 6.2697 2 C MulP 1.8652 1.8652 sum 3.7303 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.300000000000 Uele = -5.737152685047 dUele = 0.045351736846 NormRD = 0.017179940858 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 1 G-SCF=10 L-SCF=10 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1466 3.1466 sum 6.2931 2 C MulP 1.8534 1.8534 sum 3.7069 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.300000000000 Uele = -5.747846840778 dUele = 0.010694155730 NormRD = 0.000275423345 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 1 G-SCF=11 L-SCF=11 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1464 3.1464 sum 6.2929 2 C MulP 1.8536 1.8536 sum 3.7071 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.300000000000 Uele = -5.747843238145 dUele = 0.000003602633 NormRD = 0.000033803738 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 1 G-SCF=12 L-SCF=12 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1464 3.1464 sum 6.2929 2 C MulP 1.8536 1.8536 sum 3.7071 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.300000000000 Uele = -5.747839309142 dUele = 0.000003929003 NormRD = 0.000010903227 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 1 G-SCF=13 L-SCF=13 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1464 3.1464 sum 6.2928 2 C MulP 1.8536 1.8536 sum 3.7072 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.300000000000 Uele = -5.747836183503 dUele = 0.000003125639 NormRD = 0.000000217971 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 1 G-SCF=14 L-SCF=14 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1464 3.1464 sum 6.2928 2 C MulP 1.8536 1.8536 sum 3.7072 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.300000000000 Uele = -5.747836203608 dUele = 0.000000020105 NormRD = 0.000000004790 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 1 G-SCF=15 L-SCF=15 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1464 3.1464 sum 6.2928 2 C MulP 1.8536 1.8536 sum 3.7072 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.300000000000 Uele = -5.747836200663 dUele = 0.000000002945 NormRD = 0.000000000056 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 1 G-SCF=16 L-SCF=16 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1464 3.1464 sum 6.2928 2 C MulP 1.8536 1.8536 sum 3.7072 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Norm of derivatives = 0.426627733651 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -5.747836200640 dUele = 0.000000000024 NormRD = 0.000000000001 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 2 G-SCF=17 L-SCF= 1 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1445 3.1445 sum 6.2891 2 C MulP 1.8555 1.8555 sum 3.7109 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -5.729697811770 dUele = 0.018138388870 NormRD = 0.003296085343 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 2 G-SCF=18 L-SCF= 2 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1505 3.1505 sum 6.3011 2 C MulP 1.8495 1.8495 sum 3.6989 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -5.732270789338 dUele = 0.002572977568 NormRD = 0.006216492361 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 2 G-SCF=19 L-SCF= 3 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1505 3.1505 sum 6.3011 2 C MulP 1.8495 1.8495 sum 3.6989 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.105137343413 Uele = -5.732252303309 dUele = 0.000018486029 NormRD = 0.006186858053 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 2 G-SCF=20 L-SCF= 4 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1482 3.1482 sum 6.2964 2 C MulP 1.8518 1.8518 sum 3.7036 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.140151526349 Uele = -5.730319591789 dUele = 0.001932711520 NormRD = 0.003092382695 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 2 G-SCF=21 L-SCF= 5 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1466 3.1466 sum 6.2933 2 C MulP 1.8534 1.8534 sum 3.7067 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.159171310347 Uele = -5.729041133800 dUele = 0.001278457989 NormRD = 0.001068965352 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 2 G-SCF=22 L-SCF= 6 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1460 3.1460 sum 6.2921 2 C MulP 1.8540 1.8540 sum 3.7079 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.159171310347 Uele = -5.728570049458 dUele = 0.000471084342 NormRD = 0.000404592333 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 2 G-SCF=23 L-SCF= 7 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1459 3.1459 sum 6.2918 2 C MulP 1.8541 1.8541 sum 3.7082 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.159171310347 Uele = -5.728467563597 dUele = 0.000102485861 NormRD = 0.000285493991 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 2 G-SCF=24 L-SCF= 8 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1460 3.1460 sum 6.2920 2 C MulP 1.8540 1.8540 sum 3.7080 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.159171310347 Uele = -5.728638594157 dUele = 0.000171030559 NormRD = 0.000217387945 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 2 G-SCF=25 L-SCF= 9 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1458 3.1458 sum 6.2917 2 C MulP 1.8542 1.8542 sum 3.7083 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.159171310347 Uele = -5.728499959427 dUele = 0.000138634730 NormRD = 0.000000295866 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 2 G-SCF=26 L-SCF=10 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1458 3.1458 sum 6.2917 2 C MulP 1.8542 1.8542 sum 3.7083 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.159171310347 Uele = -5.728499830749 dUele = 0.000000128678 NormRD = 0.000000007369 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 2 G-SCF=27 L-SCF=11 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1458 3.1458 sum 6.2917 2 C MulP 1.8542 1.8542 sum 3.7083 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.159171310347 Uele = -5.728499825578 dUele = 0.000000005171 NormRD = 0.000000000140 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 2 G-SCF=28 L-SCF=12 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1458 3.1458 sum 6.2917 2 C MulP 1.8542 1.8542 sum 3.7083 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Norm of derivatives = 0.379666058340 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -5.728499825672 dUele = 0.000000000095 NormRD = 0.000000000034 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 3 G-SCF=29 L-SCF= 1 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1441 3.1441 sum 6.2882 2 C MulP 1.8559 1.8559 sum 3.7118 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -5.709634400500 dUele = 0.018865425172 NormRD = 0.003296564380 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 3 G-SCF=30 L-SCF= 2 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1495 3.1495 sum 6.2990 2 C MulP 1.8505 1.8505 sum 3.7010 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -5.711414254418 dUele = 0.001779853918 NormRD = 0.005567110029 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 3 G-SCF=31 L-SCF= 3 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1495 3.1495 sum 6.2990 2 C MulP 1.8505 1.8505 sum 3.7010 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.105216382744 Uele = -5.711397748034 dUele = 0.000016506384 NormRD = 0.005540591340 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 3 G-SCF=32 L-SCF= 4 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1474 3.1474 sum 6.2948 2 C MulP 1.8526 1.8526 sum 3.7052 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.140370899135 Uele = -5.709670591802 dUele = 0.001727156232 NormRD = 0.002772733579 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 3 G-SCF=33 L-SCF= 5 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1460 3.1460 sum 6.2920 2 C MulP 1.8540 1.8540 sum 3.7080 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.160336956389 Uele = -5.708530132655 dUele = 0.001140459147 NormRD = 0.000978447393 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 3 G-SCF=34 L-SCF= 6 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1454 3.1454 sum 6.2909 2 C MulP 1.8546 1.8546 sum 3.7091 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.160336956389 Uele = -5.708111374524 dUele = 0.000418758131 NormRD = 0.000410483861 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 3 G-SCF=35 L-SCF= 7 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1453 3.1453 sum 6.2906 2 C MulP 1.8547 1.8547 sum 3.7094 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.160336956389 Uele = -5.708024995513 dUele = 0.000086379011 NormRD = 0.000304009264 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 3 G-SCF=36 L-SCF= 8 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1455 3.1455 sum 6.2910 2 C MulP 1.8545 1.8545 sum 3.7090 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.160336956389 Uele = -5.708262492146 dUele = 0.000237496633 NormRD = 0.000305283510 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 3 G-SCF=37 L-SCF= 9 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1453 3.1453 sum 6.2906 2 C MulP 1.8547 1.8547 sum 3.7094 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.160336956389 Uele = -5.708068554444 dUele = 0.000193937702 NormRD = 0.000000569929 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 3 G-SCF=38 L-SCF=10 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1453 3.1453 sum 6.2906 2 C MulP 1.8547 1.8547 sum 3.7094 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.160336956389 Uele = -5.708068204804 dUele = 0.000000349639 NormRD = 0.000000007317 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 3 G-SCF=39 L-SCF=11 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1453 3.1453 sum 6.2906 2 C MulP 1.8547 1.8547 sum 3.7094 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.160336956389 Uele = -5.708068208825 dUele = 0.000000004021 NormRD = 0.000000000564 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 3 G-SCF=40 L-SCF=12 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1453 3.1453 sum 6.2906 2 C MulP 1.8547 1.8547 sum 3.7094 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Norm of derivatives = 0.333812737219 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -5.708068209196 dUele = 0.000000000371 NormRD = 0.000000000012 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 4 G-SCF=41 L-SCF= 1 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1437 3.1437 sum 6.2875 2 C MulP 1.8563 1.8563 sum 3.7125 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -5.688391470575 dUele = 0.019676738621 NormRD = 0.003298349328 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 4 G-SCF=42 L-SCF= 2 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1483 3.1483 sum 6.2966 2 C MulP 1.8517 1.8517 sum 3.7034 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -5.689160380930 dUele = 0.000768910355 NormRD = 0.004711838675 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 4 G-SCF=43 L-SCF= 3 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1483 3.1483 sum 6.2966 2 C MulP 1.8517 1.8517 sum 3.7034 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.105500024435 Uele = -5.689146481357 dUele = 0.000013899573 NormRD = 0.004689454522 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 4 G-SCF=44 L-SCF= 4 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1465 3.1465 sum 6.2930 2 C MulP 1.8535 1.8535 sum 3.7070 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.140983962657 Uele = -5.687688038134 dUele = 0.001458443223 NormRD = 0.002352628637 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 4 G-SCF=45 L-SCF= 5 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1453 3.1453 sum 6.2906 2 C MulP 1.8547 1.8547 sum 3.7094 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.162994731741 Uele = -5.686728834953 dUele = 0.000959203180 NormRD = 0.000864538233 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 4 G-SCF=46 L-SCF= 6 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1449 3.1449 sum 6.2897 2 C MulP 1.8551 1.8551 sum 3.7103 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.162994731741 Uele = -5.686379158593 dUele = 0.000349676360 NormRD = 0.000419280407 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 4 G-SCF=47 L-SCF= 7 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1448 3.1448 sum 6.2895 2 C MulP 1.8552 1.8552 sum 3.7105 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.162994731741 Uele = -5.686315064406 dUele = 0.000064094187 NormRD = 0.000324498009 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 4 G-SCF=48 L-SCF= 8 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1451 3.1451 sum 6.2901 2 C MulP 1.8549 1.8549 sum 3.7099 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.162994731741 Uele = -5.686654097125 dUele = 0.000339032719 NormRD = 0.000445891608 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 4 G-SCF=49 L-SCF= 9 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1447 3.1447 sum 6.2895 2 C MulP 1.8553 1.8553 sum 3.7105 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.162994731741 Uele = -5.686372786480 dUele = 0.000281310645 NormRD = 0.000000953733 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 4 G-SCF=50 L-SCF=10 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1447 3.1447 sum 6.2895 2 C MulP 1.8553 1.8553 sum 3.7105 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.162994731741 Uele = -5.686372159947 dUele = 0.000000626533 NormRD = 0.000000033281 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 4 G-SCF=51 L-SCF=11 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1447 3.1447 sum 6.2895 2 C MulP 1.8553 1.8553 sum 3.7105 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.162994731741 Uele = -5.686372180984 dUele = 0.000000021037 NormRD = 0.000000000234 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 4 G-SCF=52 L-SCF=12 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1447 3.1447 sum 6.2895 2 C MulP 1.8553 1.8553 sum 3.7105 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Norm of derivatives = 0.289250081805 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -5.686372181099 dUele = 0.000000000116 NormRD = 0.000000000003 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 5 G-SCF=53 L-SCF= 1 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1435 3.1435 sum 6.2869 2 C MulP 1.8565 1.8565 sum 3.7131 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -5.665789856008 dUele = 0.020582325092 NormRD = 0.003310436803 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 5 G-SCF=54 L-SCF= 2 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1469 3.1469 sum 6.2939 2 C MulP 1.8531 1.8531 sum 3.7061 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -5.665245025604 dUele = 0.000544830404 NormRD = 0.003571305265 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 5 G-SCF=55 L-SCF= 3 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1469 3.1469 sum 6.2938 2 C MulP 1.8531 1.8531 sum 3.7062 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.106616827273 Uele = -5.665234617108 dUele = 0.000010408496 NormRD = 0.003554517489 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 5 G-SCF=56 L-SCF= 4 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1456 3.1456 sum 6.2911 2 C MulP 1.8544 1.8544 sum 3.7089 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.143133859090 Uele = -5.664130795752 dUele = 0.001103821356 NormRD = 0.001795383378 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 5 G-SCF=57 L-SCF= 5 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1446 3.1446 sum 6.2893 2 C MulP 1.8554 1.8554 sum 3.7107 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.171221105557 Uele = -5.663413552971 dUele = 0.000717242781 NormRD = 0.000727165280 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 5 G-SCF=58 L-SCF= 6 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1443 3.1443 sum 6.2886 2 C MulP 1.8557 1.8557 sum 3.7114 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.171221105557 Uele = -5.663157647848 dUele = 0.000255905123 NormRD = 0.000431780480 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 5 G-SCF=59 L-SCF= 7 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1442 3.1442 sum 6.2885 2 C MulP 1.8558 1.8558 sum 3.7115 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.171221105557 Uele = -5.663127369532 dUele = 0.000030278316 NormRD = 0.000343005483 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 5 G-SCF=60 L-SCF= 8 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1447 3.1447 sum 6.2894 2 C MulP 1.8553 1.8553 sum 3.7106 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.171221105557 Uele = -5.663590996945 dUele = 0.000463627413 NormRD = 0.000621534197 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 5 G-SCF=61 L-SCF= 9 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1442 3.1442 sum 6.2884 2 C MulP 1.8558 1.8558 sum 3.7116 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.171221105557 Uele = -5.663202798463 dUele = 0.000388198482 NormRD = 0.000001375760 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 5 G-SCF=62 L-SCF=10 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1442 3.1442 sum 6.2884 2 C MulP 1.8558 1.8558 sum 3.7116 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.171221105557 Uele = -5.663201874258 dUele = 0.000000924205 NormRD = 0.000000062765 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 5 G-SCF=63 L-SCF=11 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1442 3.1442 sum 6.2884 2 C MulP 1.8558 1.8558 sum 3.7116 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.171221105557 Uele = -5.663201913171 dUele = 0.000000038913 NormRD = 0.000000001898 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 5 G-SCF=64 L-SCF=12 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1442 3.1442 sum 6.2884 2 C MulP 1.8558 1.8558 sum 3.7116 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.171221105557 Uele = -5.663201914300 dUele = 0.000000001129 NormRD = 0.000000000003 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 5 G-SCF=65 L-SCF=13 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1442 3.1442 sum 6.2884 2 C MulP 1.8558 1.8558 sum 3.7116 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Norm of derivatives = 0.246211675795 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -5.663201914298 dUele = 0.000000000001 NormRD = 0.000000000000 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 6 G-SCF=66 L-SCF= 1 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1433 3.1433 sum 6.2866 2 C MulP 1.8567 1.8567 sum 3.7134 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -5.641614119019 dUele = 0.021587795279 NormRD = 0.003354960099 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 6 G-SCF=67 L-SCF= 2 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1453 3.1453 sum 6.2905 2 C MulP 1.8547 1.8547 sum 3.7095 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001599040933 Uele = -5.639321181796 dUele = 0.002292937223 NormRD = 0.002053457971 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 6 G-SCF=68 L-SCF= 3 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1453 3.1453 sum 6.2905 2 C MulP 1.8547 1.8547 sum 3.7095 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.114899454871 Uele = -5.639312178663 dUele = 0.000009003134 NormRD = 0.002039119053 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 6 G-SCF=69 L-SCF= 4 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1444 3.1444 sum 6.2889 2 C MulP 1.8556 1.8556 sum 3.7111 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.158203938325 Uele = -5.638670534660 dUele = 0.000641644003 NormRD = 0.001066842648 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 6 G-SCF=70 L-SCF= 5 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1439 3.1439 sum 6.2879 2 C MulP 1.8561 1.8561 sum 3.7121 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.227436357615 Uele = -5.638286648427 dUele = 0.000383886233 NormRD = 0.000588606667 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 6 G-SCF=71 L-SCF= 6 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1438 3.1438 sum 6.2875 2 C MulP 1.8562 1.8562 sum 3.7125 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.227436357615 Uele = -5.638177990156 dUele = 0.000108658271 NormRD = 0.000422217153 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 6 G-SCF=72 L-SCF= 7 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1438 3.1438 sum 6.2875 2 C MulP 1.8562 1.8562 sum 3.7125 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.227436357615 Uele = -5.638218744607 dUele = 0.000040754451 NormRD = 0.000305982351 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 6 G-SCF=73 L-SCF= 8 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1436 3.1436 sum 6.2872 2 C MulP 1.8564 1.8564 sum 3.7128 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.227436357615 Uele = -5.638172469656 dUele = 0.000046274951 NormRD = 0.000199843642 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 6 G-SCF=74 L-SCF= 9 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1438 3.1438 sum 6.2875 2 C MulP 1.8562 1.8562 sum 3.7125 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.227436357615 Uele = -5.638297244661 dUele = 0.000124775006 NormRD = 0.000002795777 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 6 G-SCF=75 L-SCF=10 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1438 3.1438 sum 6.2875 2 C MulP 1.8562 1.8562 sum 3.7125 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.227436357615 Uele = -5.638295435146 dUele = 0.000001809515 NormRD = 0.000000035346 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 6 G-SCF=76 L-SCF=11 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1438 3.1438 sum 6.2875 2 C MulP 1.8562 1.8562 sum 3.7125 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.227436357615 Uele = -5.638295457798 dUele = 0.000000022652 NormRD = 0.000000000876 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 6 G-SCF=77 L-SCF=12 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1438 3.1438 sum 6.2875 2 C MulP 1.8562 1.8562 sum 3.7125 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.227436357615 Uele = -5.638295458326 dUele = 0.000000000528 NormRD = 0.000000000003 Criterion = 0.000000001000 Force calculation Force calculation #1 Force calculation #2 Force calculation #3 Force calculation #4 Force calculation #5 Total Energy Force calculation #6 Force calculation #7 ******************************************************* Dipole moment (Debye) ******************************************************* Absolute D 0.35410783 Dx Dy Dz Total 0.35410783 -0.00000000 -0.00000000 Core 32.43205046 -0.00000000 -0.00000000 Electron -32.07794263 0.00000000 0.00000000 Back ground -0.00000000 0.00000000 0.00000000 ******************************************************* Total Energy (Hartree) at MD = 3 ******************************************************* Uele = -5.638295458326 Ukin = 14.346850552717 UH0 = -28.290711366743 UH1 = 0.109180652485 Una = -16.057280549793 Unl = 3.209219921414 Uxc0 = -2.743262361555 Uxc1 = -2.743262361555 Ucore = 10.215684462449 Uhub = 0.000000000000 Ucs = 0.000000000000 Uzs = 0.000000000000 Uzo = 0.000000000000 Uef = 0.000000000000 UvdW = 0.000000000000 Utot = -21.953581050579 Note: Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW Uele: band energy Ukin: kinetic energy UH0: electric part of screened Coulomb energy UH1: difference electron-electron Coulomb energy Una: neutral atom potential energy Unl: non-local potential energy Uxc0: exchange-correlation energy for alpha spin Uxc1: exchange-correlation energy for beta spin Ucore: core-core Coulomb energy Uhub: LDA+U energy Ucs: constraint energy for spin orientation Uzs: Zeeman term for spin magnetic moment Uzo: Zeeman term for orbital magnetic moment Uef: electric energy by electric field UvdW: semi-empirical vdW energy (see also PRB 72, 045121(2005) for the energy contributions) ******************************************************* Computational times (s) at MD = 3 ******************************************************* DFT in total = 19.97628 Set_OLP_Kin = 0.08090 Set_Nonlocal = 0.07577 Set_ProExpn_VNA = 0.16811 Set_Hamiltonian = 15.19971 Poisson = 2.60727 diagonalization = 0.02563 Mixing_DM = 0.00251 Force = 0.28053 Total_Energy = 0.38165 Set_Aden_Grid = 0.04074 Set_Orbitals_Grid = 0.12453 Set_Density_Grid = 0.92463 RestartFileDFT = 0.00321 Mulliken_Charge = 0.01160 FFT(2D)_Density = 0.00000 ******************************************************* MD or geometry opt. at MD = 3 ******************************************************* SD_scaling= 1.259817324989 |Maximum force| (Hartree/Bohr) = 0.026365123007 Criterion (Hartree/Bohr) = 0.000100000000 atom= 1, XYZ(ang) Fxyz(a.u.)= 0.1779 0.0000 -0.0000 0.0249 0.0000 -0.0000 atom= 2, XYZ(ang) Fxyz(a.u.)= 1.4211 -0.0000 0.0000 -0.0264 -0.0000 0.0000 outputting data on grids to files... *********************************************************** *********************************************************** Computational Time (second) *********************************************************** *********************************************************** Min_ID Min_Time Max_ID Max_Time Total Computational Time = 0 58.212 0 58.212 readfile = 0 8.462 0 8.462 truncation = 0 0.000 0 0.000 MD_pac = 0 0.002 0 0.002 OutData = 0 0.449 0 0.449 DFT = 0 48.799 0 48.799 *** In DFT *** Set_OLP_Kin = 0 0.401 0 0.401 Set_Nonlocal = 0 0.234 0 0.234 Set_ProExpn_VNA = 0 0.575 0 0.575 Set_Hamiltonian = 0 36.530 0 36.530 Poisson = 0 6.114 0 6.114 Diagonalization = 0 0.065 0 0.065 Mixing_DM = 0 0.007 0 0.007 Force = 0 0.833 0 0.833 Total_Energy = 0 1.210 0 1.210 Set_Aden_Grid = 0 0.129 0 0.129 Set_Orbitals_Grid = 0 0.339 0 0.339 Set_Density_Grid = 0 2.166 0 2.166 RestartFileDFT = 0 0.015 0 0.015 Mulliken_Charge = 0 0.037 0 0.037 FFT(2D)_Density = 0 0.000 0 0.000 Others = 0 0.146 0 0.146 The calculation was normally finished. ******************************************************* ******************************************************* Welcome to OpenMX Ver. 3.8.5 Copyright (C), 2002-2009, T.Ozaki OpenMX comes with ABSOLUTELY NO WARRANTY. This is free software, and you are welcome to redistribute it under the constitution of the GNU-GPL. ******************************************************* ******************************************************* ******************************************************* read the input file and initializing ******************************************************* automatically determied UnitCell(Ang.) from atomic positions and Rc of PAOs (margin= 10.00%) 11.513520 0.000000 0.000000 0.000000 9.313520 0.000000 0.000000 0.000000 9.313520 widened unit cell to fit energy cutoff (Ang.) A = 11.895558 0.000000 0.000000 (96) B = 0.000000 9.912965 0.000000 (80) C = 0.000000 0.000000 9.912965 (80) Your input file was normally read. The system includes 1 species and 2 atoms. ******************************************************* PAO and VPS ******************************************************* PAOs of species Cr were normally found. VPSs of species Cr were normally found. Cr_CA13.vps is j-dependent. ******************************************************* Fourier transform of PAO and projectors of VNL ******************************************************* Fourier transform of pseudo atomic orbitals Fourier transform of non-local projectors Fourier transform of VNA separable projectors Fourier transform of VNA potentials Fourier transform of product of PAOs ******************************************************* Allocation of atoms to proccesors at MD_iter= 1 ******************************************************* proc = 0 # of atoms= 2 estimated weight= 2.00000 ******************************************************* Analysis of neighbors and setting of grids ******************************************************* TFNAN= 2 Average FNAN= 1.00000 TSNAN= 0 Average SNAN= 0.00000 CpyCell= 1 ct_AN= 1 FNAN SNAN 1 0 CpyCell= 1 ct_AN= 2 FNAN SNAN 1 0 TFNAN= 2 Average FNAN= 1.00000 TSNAN= 0 Average SNAN= 0.00000 CpyCell= 2 ct_AN= 1 FNAN SNAN 1 0 CpyCell= 2 ct_AN= 2 FNAN SNAN 1 0 TFNAN= 2 Average FNAN= 1.00000 TSNAN= 0 Average SNAN= 0.00000 CpyCell= 2 ct_AN= 1 FNAN SNAN 1 0 CpyCell= 2 ct_AN= 2 FNAN SNAN 1 0 The system is molecule. lattice vectors (bohr) A = 22.479344696793, 0.000000000000, 0.000000000000 B = 0.000000000000, 18.732787247327, 0.000000000000 C = 0.000000000000, 0.000000000000, 18.732787247327 reciprocal lattice vectors (bohr^-1) RA = 0.279509273599, 0.000000000000, 0.000000000000 RB = 0.000000000000, 0.335411128319, 0.000000000000 RC = 0.000000000000, 0.000000000000, 0.335411128319 Grid_Origin -9.232866439522 -9.249313703368 -9.249313703368 Cell_Volume = 7888.391352601706 (Bohr^3) GridVol = 0.012839178634 (Bohr^3) Grid_Origin -9.232866439522 -9.249313703368 -9.249313703368 Cell_Volume = 7888.391352601706 (Bohr^3) GridVol = 0.012839178634 (Bohr^3) Info. of cutoff energy and num. of grids lattice vectors (bohr) A = 22.479344696793, 0.000000000000, 0.000000000000 B = 0.000000000000, 18.732787247327, 0.000000000000 C = 0.000000000000, 0.000000000000, 18.732787247327 reciprocal lattice vectors (bohr^-1) RA = 0.279509273599, 0.000000000000, 0.000000000000 RB = 0.000000000000, 0.335411128319, 0.000000000000 RC = 0.000000000000, 0.000000000000, 0.335411128319 Required cutoff energy (Ryd) for 3D-grids = 180.0000 Used cutoff energy (Ryd) for 3D-grids = 180.0010, 180.0010, 180.0010 Num. of grids of a-, b-, and c-axes = 96, 80, 80 Grid_Origin -9.232866439522 -9.249313703368 -9.249313703368 Cell_Volume = 7888.391352601706 (Bohr^3) GridVol = 0.012839178634 (Bohr^3) Cell vectors (bohr) of the grid cell (gtv) gtv_a = 0.234159840592, 0.000000000000, 0.000000000000 gtv_b = 0.000000000000, 0.234159840592, 0.000000000000 gtv_c = 0.000000000000, 0.000000000000, 0.234159840592 |gtv_a| = 0.234159840592 |gtv_b| = 0.234159840592 |gtv_c| = 0.234159840592 Num. of grids overlapping with atom 1 = 167056 Num. of grids overlapping with atom 2 = 167056 ******************************************************* SCF calculation at MD = 1 ******************************************************* Calculation of the overlap matrix Calculation of the nonlocal matrix Calculation of the VNA projector matrix ******************* MD= 1 SCF= 1 ******************* Solving the eigenvalue problem... Assertion failed in file src/mpid/ch3/src/ch3u_buffer.c at line 77: FALSE memcpy argument memory ranges overlap, dst_=0xfd77ac0 src_=0xfd77ac0 len_=160 internal ABORT - process 0 BUILDSTDERR: real 5m54.571s BUILDSTDERR: user 0m0.027s BUILDSTDERR: sys 0m0.158s + '[' -r runtest.result ']' + cat runtest.result 1 input_example/Benzene.dat Elapsed time(s)= 27.82 diff Utot= 0.000000000000 diff Force= 0.000000000000 2 input_example/C60.dat Elapsed time(s)= 260.06 diff Utot= 0.000000000010 diff Force= 0.000000000002 3 input_example/CO.dat Elapsed time(s)= 58.21 diff Utot= 0.000000000000 diff Force= 0.000000000013 ~/build/BUILD/openmx3.8 + popd + module unload mpi/mpich-i386 BUILDSTDERR: ++ /usr/share/lmod/lmod/libexec/lmod bash unload mpi/mpich-i386 + eval unset '__LMOD_REF_COUNT_LD_LIBRARY_PATH;' unset 'LD_LIBRARY_PATH;' unset '__LMOD_REF_COUNT_LOADEDMODULES;' unset 'LOADEDMODULES;' '__LMOD_REF_COUNT_MANPATH=/usr/share/lmod/lmod/share/man:1;' export '__LMOD_REF_COUNT_MANPATH;' 'MANPATH=/usr/share/lmod/lmod/share/man;' export 'MANPATH;' 'MODULEPATH=/etc/modulefiles:/usr/share/modulefiles:/usr/share/modulefiles/Linux:/usr/share/modulefiles/Core:/usr/share/lmod/lmod/modulefiles/Core;' export 'MODULEPATH;' unset 'MPI_BIN;' unset 'MPI_COMPILER;' unset 'MPI_FORTRAN_MOD_DIR;' unset 'MPI_HOME;' unset 'MPI_INCLUDE;' unset 'MPI_LIB;' unset 'MPI_MAN;' unset 'MPI_PYTHON2_SITEARCH;' unset 'MPI_PYTHON3_SITEARCH;' unset 'MPI_PYTHON_SITEARCH;' unset 'MPI_SUFFIX;' unset 'MPI_SYSCONFIG;' '__LMOD_REF_COUNT_PATH=/builddir/.local/bin:1\;/builddir/bin:1\;/usr/bin:1\;/bin:1\;/usr/sbin:1\;/sbin:1\;/usr/local/sbin:1;' export '__LMOD_REF_COUNT_PATH;' 'PATH=/builddir/.local/bin:/builddir/bin:/usr/bin:/bin:/usr/sbin:/sbin:/usr/local/sbin;' export 'PATH;' '__LMOD_REF_COUNT_PKG_CONFIG_PATH=/usr/lib/pkgconfig:1\;/usr/share/pkgconfig:1;' export '__LMOD_REF_COUNT_PKG_CONFIG_PATH;' 'PKG_CONFIG_PATH=:/usr/lib/pkgconfig:/usr/share/pkgconfig;' export 'PKG_CONFIG_PATH;' unset '__LMOD_REF_COUNT__LMFILES_;' unset '_LMFILES_;' '_ModuleTable001_=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;' export '_ModuleTable001_;' '_ModuleTable002_=cmUvbG1vZC9sbW9kL21vZHVsZWZpbGVzL0NvcmUiLH0=;' export '_ModuleTable002_;' '_ModuleTable_Sz_=2;' export '_ModuleTable_Sz_;' BUILDSTDERR: ++ unset __LMOD_REF_COUNT_LD_LIBRARY_PATH BUILDSTDERR: ++ unset LD_LIBRARY_PATH BUILDSTDERR: ++ unset __LMOD_REF_COUNT_LOADEDMODULES BUILDSTDERR: ++ unset LOADEDMODULES BUILDSTDERR: ++ __LMOD_REF_COUNT_MANPATH=/usr/share/lmod/lmod/share/man:1 BUILDSTDERR: ++ export __LMOD_REF_COUNT_MANPATH BUILDSTDERR: ++ MANPATH=/usr/share/lmod/lmod/share/man BUILDSTDERR: ++ export MANPATH BUILDSTDERR: ++ MODULEPATH=/etc/modulefiles:/usr/share/modulefiles:/usr/share/modulefiles/Linux:/usr/share/modulefiles/Core:/usr/share/lmod/lmod/modulefiles/Core BUILDSTDERR: ++ export MODULEPATH BUILDSTDERR: ++ unset MPI_BIN BUILDSTDERR: ++ unset MPI_COMPILER BUILDSTDERR: ++ unset MPI_FORTRAN_MOD_DIR BUILDSTDERR: ++ unset MPI_HOME BUILDSTDERR: ++ unset MPI_INCLUDE BUILDSTDERR: ++ unset MPI_LIB BUILDSTDERR: ++ unset MPI_MAN BUILDSTDERR: ++ unset MPI_PYTHON2_SITEARCH BUILDSTDERR: ++ unset MPI_PYTHON3_SITEARCH BUILDSTDERR: ++ unset MPI_PYTHON_SITEARCH BUILDSTDERR: ++ unset MPI_SUFFIX BUILDSTDERR: ++ unset MPI_SYSCONFIG BUILDSTDERR: ++ __LMOD_REF_COUNT_PATH='/builddir/.local/bin:1;/builddir/bin:1;/usr/bin:1;/bin:1;/usr/sbin:1;/sbin:1;/usr/local/sbin:1' BUILDSTDERR: ++ export __LMOD_REF_COUNT_PATH BUILDSTDERR: ++ PATH=/builddir/.local/bin:/builddir/bin:/usr/bin:/bin:/usr/sbin:/sbin:/usr/local/sbin BUILDSTDERR: ++ export PATH BUILDSTDERR: ++ __LMOD_REF_COUNT_PKG_CONFIG_PATH='/usr/lib/pkgconfig:1;/usr/share/pkgconfig:1' BUILDSTDERR: ++ export __LMOD_REF_COUNT_PKG_CONFIG_PATH BUILDSTDERR: ++ PKG_CONFIG_PATH=:/usr/lib/pkgconfig:/usr/share/pkgconfig BUILDSTDERR: ++ export PKG_CONFIG_PATH BUILDSTDERR: ++ unset __LMOD_REF_COUNT__LMFILES_ BUILDSTDERR: ++ unset _LMFILES_ BUILDSTDERR: ++ _ModuleTable001_=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 BUILDSTDERR: ++ export _ModuleTable001_ BUILDSTDERR: ++ _ModuleTable002_=cmUvbG1vZC9sbW9kL21vZHVsZWZpbGVzL0NvcmUiLH0= BUILDSTDERR: ++ export _ModuleTable002_ BUILDSTDERR: ++ _ModuleTable_Sz_=2 BUILDSTDERR: ++ export _ModuleTable_Sz_ BUILDSTDERR: ++ : -s sh + eval + for mpi in mpich openmpi + module load mpi/openmpi-i386 BUILDSTDERR: ++ /usr/share/lmod/lmod/libexec/lmod bash load mpi/openmpi-i386 + eval '__LMOD_REF_COUNT_LD_LIBRARY_PATH=/usr/lib/openmpi/lib:1;' export '__LMOD_REF_COUNT_LD_LIBRARY_PATH;' 'LD_LIBRARY_PATH=/usr/lib/openmpi/lib;' export 'LD_LIBRARY_PATH;' '__LMOD_REF_COUNT_LOADEDMODULES=mpi/openmpi-i386:1;' export '__LMOD_REF_COUNT_LOADEDMODULES;' 'LOADEDMODULES=mpi/openmpi-i386;' export 'LOADEDMODULES;' '__LMOD_REF_COUNT_MANPATH=/usr/share/man/openmpi-i386:1\;/usr/share/lmod/lmod/share/man:1;' export '__LMOD_REF_COUNT_MANPATH;' 'MANPATH=/usr/share/man/openmpi-i386:/usr/share/lmod/lmod/share/man;' export 'MANPATH;' 'MODULEPATH=/etc/modulefiles:/usr/share/modulefiles:/usr/share/modulefiles/Linux:/usr/share/modulefiles/Core:/usr/share/lmod/lmod/modulefiles/Core;' export 'MODULEPATH;' 'MPI_BIN=/usr/lib/openmpi/bin;' export 'MPI_BIN;' 'MPI_COMPILER=openmpi-i386;' export 'MPI_COMPILER;' 'MPI_FORTRAN_MOD_DIR=/usr/lib/gfortran/modules/openmpi;' export 'MPI_FORTRAN_MOD_DIR;' 'MPI_HOME=/usr/lib/openmpi;' export 'MPI_HOME;' 'MPI_INCLUDE=/usr/include/openmpi-i386;' export 'MPI_INCLUDE;' 'MPI_LIB=/usr/lib/openmpi/lib;' export 'MPI_LIB;' 'MPI_MAN=/usr/share/man/openmpi-i386;' export 'MPI_MAN;' 'MPI_PYTHON2_SITEARCH=/usr/lib/python2.7/site-packages/openmpi;' export 'MPI_PYTHON2_SITEARCH;' 'MPI_PYTHON3_SITEARCH=/usr/lib/python3.7/site-packages/openmpi;' export 'MPI_PYTHON3_SITEARCH;' 'MPI_PYTHON_SITEARCH=/usr/lib/python2.7/site-packages/openmpi;' export 'MPI_PYTHON_SITEARCH;' 'MPI_SUFFIX=_openmpi;' export 'MPI_SUFFIX;' 'MPI_SYSCONFIG=/etc/openmpi-i386;' export 'MPI_SYSCONFIG;' '__LMOD_REF_COUNT_PATH=/usr/lib/openmpi/bin:1\;/builddir/.local/bin:1\;/builddir/bin:1\;/usr/bin:1\;/bin:1\;/usr/sbin:1\;/sbin:1\;/usr/local/sbin:1;' export '__LMOD_REF_COUNT_PATH;' 'PATH=/usr/lib/openmpi/bin:/builddir/.local/bin:/builddir/bin:/usr/bin:/bin:/usr/sbin:/sbin:/usr/local/sbin;' export 'PATH;' '__LMOD_REF_COUNT_PKG_CONFIG_PATH=/usr/lib/openmpi/lib/pkgconfig:1\;/usr/lib/pkgconfig:1\;/usr/share/pkgconfig:1;' export '__LMOD_REF_COUNT_PKG_CONFIG_PATH;' 'PKG_CONFIG_PATH=/usr/lib/openmpi/lib/pkgconfig::/usr/lib/pkgconfig:/usr/share/pkgconfig;' export 'PKG_CONFIG_PATH;' '__LMOD_REF_COUNT__LMFILES_=/usr/share/modulefiles/mpi/openmpi-i386:1;' export '__LMOD_REF_COUNT__LMFILES_;' '_LMFILES_=/usr/share/modulefiles/mpi/openmpi-i386;' export '_LMFILES_;' '_ModuleTable001_=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;' export '_ModuleTable001_;' '_ModuleTable002_=bGVmaWxlcy9Db3JlIiwiL3Vzci9zaGFyZS9sbW9kL2xtb2QvbW9kdWxlZmlsZXMvQ29yZSIsfSxbInN5c3RlbUJhc2VNUEFUSCJdPSIvZXRjL21vZHVsZWZpbGVzOi91c3Ivc2hhcmUvbW9kdWxlZmlsZXM6L3Vzci9zaGFyZS9tb2R1bGVmaWxlcy9MaW51eDovdXNyL3NoYXJlL21vZHVsZWZpbGVzL0NvcmU6L3Vzci9zaGFyZS9sbW9kL2xtb2QvbW9kdWxlZmlsZXMvQ29yZSIsfQ==;' export '_ModuleTable002_;' '_ModuleTable_Sz_=2;' export '_ModuleTable_Sz_;' BUILDSTDERR: ++ __LMOD_REF_COUNT_LD_LIBRARY_PATH=/usr/lib/openmpi/lib:1 BUILDSTDERR: ++ export __LMOD_REF_COUNT_LD_LIBRARY_PATH BUILDSTDERR: ++ LD_LIBRARY_PATH=/usr/lib/openmpi/lib BUILDSTDERR: ++ export LD_LIBRARY_PATH BUILDSTDERR: ++ __LMOD_REF_COUNT_LOADEDMODULES=mpi/openmpi-i386:1 BUILDSTDERR: ++ export __LMOD_REF_COUNT_LOADEDMODULES BUILDSTDERR: ++ LOADEDMODULES=mpi/openmpi-i386 BUILDSTDERR: ++ export LOADEDMODULES BUILDSTDERR: ++ __LMOD_REF_COUNT_MANPATH='/usr/share/man/openmpi-i386:1;/usr/share/lmod/lmod/share/man:1' BUILDSTDERR: ++ export __LMOD_REF_COUNT_MANPATH BUILDSTDERR: ++ MANPATH=/usr/share/man/openmpi-i386:/usr/share/lmod/lmod/share/man BUILDSTDERR: ++ export MANPATH BUILDSTDERR: ++ MODULEPATH=/etc/modulefiles:/usr/share/modulefiles:/usr/share/modulefiles/Linux:/usr/share/modulefiles/Core:/usr/share/lmod/lmod/modulefiles/Core BUILDSTDERR: ++ export MODULEPATH BUILDSTDERR: ++ MPI_BIN=/usr/lib/openmpi/bin BUILDSTDERR: ++ export MPI_BIN BUILDSTDERR: ++ MPI_COMPILER=openmpi-i386 BUILDSTDERR: ++ export MPI_COMPILER BUILDSTDERR: ++ MPI_FORTRAN_MOD_DIR=/usr/lib/gfortran/modules/openmpi BUILDSTDERR: ++ export MPI_FORTRAN_MOD_DIR BUILDSTDERR: ++ MPI_HOME=/usr/lib/openmpi BUILDSTDERR: ++ export MPI_HOME BUILDSTDERR: ++ MPI_INCLUDE=/usr/include/openmpi-i386 BUILDSTDERR: ++ export MPI_INCLUDE BUILDSTDERR: ++ MPI_LIB=/usr/lib/openmpi/lib BUILDSTDERR: ++ export MPI_LIB BUILDSTDERR: ++ MPI_MAN=/usr/share/man/openmpi-i386 BUILDSTDERR: ++ export MPI_MAN BUILDSTDERR: ++ MPI_PYTHON2_SITEARCH=/usr/lib/python2.7/site-packages/openmpi ~/build/BUILD/openmx3.8/openmpi ~/build/BUILD/openmx3.8 BUILDSTDERR: ++ export MPI_PYTHON2_SITEARCH BUILDSTDERR: ++ MPI_PYTHON3_SITEARCH=/usr/lib/python3.7/site-packages/openmpi BUILDSTDERR: ++ export MPI_PYTHON3_SITEARCH BUILDSTDERR: ++ MPI_PYTHON_SITEARCH=/usr/lib/python2.7/site-packages/openmpi BUILDSTDERR: ++ export MPI_PYTHON_SITEARCH BUILDSTDERR: ++ MPI_SUFFIX=_openmpi BUILDSTDERR: ++ export MPI_SUFFIX BUILDSTDERR: ++ MPI_SYSCONFIG=/etc/openmpi-i386 BUILDSTDERR: ++ export MPI_SYSCONFIG BUILDSTDERR: ++ __LMOD_REF_COUNT_PATH='/usr/lib/openmpi/bin:1;/builddir/.local/bin:1;/builddir/bin:1;/usr/bin:1;/bin:1;/usr/sbin:1;/sbin:1;/usr/local/sbin:1' BUILDSTDERR: ++ export __LMOD_REF_COUNT_PATH BUILDSTDERR: ++ PATH=/usr/lib/openmpi/bin:/builddir/.local/bin:/builddir/bin:/usr/bin:/bin:/usr/sbin:/sbin:/usr/local/sbin BUILDSTDERR: ++ export PATH BUILDSTDERR: ++ __LMOD_REF_COUNT_PKG_CONFIG_PATH='/usr/lib/openmpi/lib/pkgconfig:1;/usr/lib/pkgconfig:1;/usr/share/pkgconfig:1' BUILDSTDERR: ++ export __LMOD_REF_COUNT_PKG_CONFIG_PATH BUILDSTDERR: ++ PKG_CONFIG_PATH=/usr/lib/openmpi/lib/pkgconfig::/usr/lib/pkgconfig:/usr/share/pkgconfig BUILDSTDERR: ++ export PKG_CONFIG_PATH BUILDSTDERR: ++ __LMOD_REF_COUNT__LMFILES_=/usr/share/modulefiles/mpi/openmpi-i386:1 BUILDSTDERR: ++ export __LMOD_REF_COUNT__LMFILES_ BUILDSTDERR: ++ _LMFILES_=/usr/share/modulefiles/mpi/openmpi-i386 BUILDSTDERR: ++ export _LMFILES_ BUILDSTDERR: ++ _ModuleTable001_=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 BUILDSTDERR: ++ export _ModuleTable001_ BUILDSTDERR: ++ _ModuleTable002_=bGVmaWxlcy9Db3JlIiwiL3Vzci9zaGFyZS9sbW9kL2xtb2QvbW9kdWxlZmlsZXMvQ29yZSIsfSxbInN5c3RlbUJhc2VNUEFUSCJdPSIvZXRjL21vZHVsZWZpbGVzOi91c3Ivc2hhcmUvbW9kdWxlZmlsZXM6L3Vzci9zaGFyZS9tb2R1bGVmaWxlcy9MaW51eDovdXNyL3NoYXJlL21vZHVsZWZpbGVzL0NvcmU6L3Vzci9zaGFyZS9sbW9kL2xtb2QvbW9kdWxlZmlsZXMvQ29yZSIsfQ== BUILDSTDERR: ++ export _ModuleTable002_ BUILDSTDERR: ++ _ModuleTable_Sz_=2 BUILDSTDERR: ++ export _ModuleTable_Sz_ BUILDSTDERR: ++ : -s sh + eval + pushd openmpi + cp -pr ../work/Al-Si111_ESM.dat ../work/C2H4_NEB.dat ../work/C60.dat ../work/C60_DC.dat ../work/C60_LO.dat ../work/CG15c_DC.dat ../work/Cafcc_FS.dat ../work/Cdia.dat ../work/CoO_NC.dat ../work/Cr2_CNC.dat ../work/Crys-NiO.dat ../work/DFT-D3 ../work/DIA216_DC.dat ../work/DIA512-1.dat ../work/DIA512_DC.dat ../work/DIA64_Band.dat ../work/DIA64_DC.dat ../work/DIA8-VA.dat ../work/DIA8.dat ../work/DIA8_DC.dat ../work/Doped_NT.dat ../work/DosMain ../work/Fe2.dat ../work/FeO+U.dat ../work/FeO_NC.dat ../work/Febcc2.dat ../work/GaAs.dat ../work/Gly_NH.dat ../work/Gly_VS.dat ../work/Graphite_STM.dat ../work/H2-075.dat ../work/H2O.dat ../work/MCCN.dat ../work/Methane.dat ../work/Methane2.dat ../work/Methane_OO.dat ../work/Mn12.dat ../work/MnO_NC.dat ../work/Mnfcc-EvsLC.dat ../work/Mol_MnO_NC.dat ../work/NaCl.dat ../work/NaCl_FC.dat ../work/NdCo5_4f+U.dat ../work/NdCo5_4f.dat ../work/NdCo5_OC.dat ../work/NiO_NC.dat ../work/Nitro_Benzene.dat ../work/OpticalConductivityMain ../work/Pt13.dat ../work/Pt63.dat ../work/Si-Wannier90.dat ../work/Si8.dat ../work/Si8_NEB.dat ../work/SialicAcid.dat ../work/SrVO3-Wannier90.dat ../work/Valorphin_DC.dat ../work/analysis_example ../work/cellopt_example ../work/esp ../work/force_example ../work/geoopt_example ../work/input_example ../work/jx ../work/large2_example ../work/large_example ../work/ml_example ../work/nbo_example ../work/negf_example ../work/polB ../work/stress_example ../work/test_mpi ../work/unfolding_example ../work/wf_example ./ + mpiexec -np 1 ./openmx -runtest -nt 1 + tee work.1.log The number of threads in each node for OpenMP parallelization is 1. ******************************************************* ******************************************************* Welcome to OpenMX Ver. 3.8.5 Copyright (C), 2002-2013, T.Ozaki OpenMX comes with ABSOLUTELY NO WARRANTY. This is free software, and you are welcome to redistribute it under the constitution of the GNU-GPL. ******************************************************* ******************************************************* OpenMX is now in the mode to check whether OpenMX runs normally on your machine or not by comparing the stored *.out and generated *.out 14 dat files are found in the directory 'input_example'. ******************************************************* ******************************************************* Welcome to OpenMX Ver. 3.8.5 Copyright (C), 2002-2009, T.Ozaki OpenMX comes with ABSOLUTELY NO WARRANTY. This is free software, and you are welcome to redistribute it under the constitution of the GNU-GPL. ******************************************************* ******************************************************* Your input file was normally read. The system includes 2 species and 12 atoms. ******************************************************* PAO and VPS ******************************************************* PAOs of species H were normally found. PAOs of species C were normally found. VPSs of species H were normally found. H_CA13.vps is j-dependent. In case of scf.SpinOrbit.Coupling=off, j-dependent pseudo potentials are averaged by j-degeneracy, which corresponds to a scalar relativistic treatment. VPSs of species C were normally found. C_CA13.vps is j-dependent. In case of scf.SpinOrbit.Coupling=off, j-dependent pseudo potentials are averaged by j-degeneracy, which corresponds to a scalar relativistic treatment. ******************************************************* Fourier transform of PAO and projectors of VNL ******************************************************* Fourier transform of pseudo atomic orbitals Fourier transform of non-local projectors Fourier transform of VNA separable projectors Fourier transform of VNA potentials Fourier transform of product of PAOs ******************************************************* Allocation of atoms to proccesors at MD_iter= 1 ******************************************************* proc = 0 # of atoms= 12 estimated weight= 12.00000 ******************************************************* Analysis of neighbors and setting of grids ******************************************************* TFNAN= 132 Average FNAN= 11.00000 TSNAN= 0 Average SNAN= 0.00000 CpyCell= 1 ct_AN= 1 FNAN SNAN 11 0 CpyCell= 1 ct_AN= 2 FNAN SNAN 11 0 CpyCell= 1 ct_AN= 3 FNAN SNAN 11 0 CpyCell= 1 ct_AN= 4 FNAN SNAN 11 0 CpyCell= 1 ct_AN= 5 FNAN SNAN 11 0 CpyCell= 1 ct_AN= 6 FNAN SNAN 11 0 CpyCell= 1 ct_AN= 7 FNAN SNAN 11 0 CpyCell= 1 ct_AN= 8 FNAN SNAN 11 0 CpyCell= 1 ct_AN= 9 FNAN SNAN 11 0 CpyCell= 1 ct_AN= 10 FNAN SNAN 11 0 CpyCell= 1 ct_AN= 11 FNAN SNAN 11 0 CpyCell= 1 ct_AN= 12 FNAN SNAN 11 0 TFNAN= 132 Average FNAN= 11.00000 TSNAN= 0 Average SNAN= 0.00000 CpyCell= 2 ct_AN= 1 FNAN SNAN 11 0 CpyCell= 2 ct_AN= 2 FNAN SNAN 11 0 CpyCell= 2 ct_AN= 3 FNAN SNAN 11 0 CpyCell= 2 ct_AN= 4 FNAN SNAN 11 0 CpyCell= 2 ct_AN= 5 FNAN SNAN 11 0 CpyCell= 2 ct_AN= 6 FNAN SNAN 11 0 CpyCell= 2 ct_AN= 7 FNAN SNAN 11 0 CpyCell= 2 ct_AN= 8 FNAN SNAN 11 0 CpyCell= 2 ct_AN= 9 FNAN SNAN 11 0 CpyCell= 2 ct_AN= 10 FNAN SNAN 11 0 CpyCell= 2 ct_AN= 11 FNAN SNAN 11 0 CpyCell= 2 ct_AN= 12 FNAN SNAN 11 0 TFNAN= 132 Average FNAN= 11.00000 TSNAN= 0 Average SNAN= 0.00000 CpyCell= 2 ct_AN= 1 FNAN SNAN 11 0 CpyCell= 2 ct_AN= 2 FNAN SNAN 11 0 CpyCell= 2 ct_AN= 3 FNAN SNAN 11 0 CpyCell= 2 ct_AN= 4 FNAN SNAN 11 0 CpyCell= 2 ct_AN= 5 FNAN SNAN 11 0 CpyCell= 2 ct_AN= 6 FNAN SNAN 11 0 CpyCell= 2 ct_AN= 7 FNAN SNAN 11 0 CpyCell= 2 ct_AN= 8 FNAN SNAN 11 0 CpyCell= 2 ct_AN= 9 FNAN SNAN 11 0 CpyCell= 2 ct_AN= 10 FNAN SNAN 11 0 CpyCell= 2 ct_AN= 11 FNAN SNAN 11 0 CpyCell= 2 ct_AN= 12 FNAN SNAN 11 0 The system is molecule. lattice vectors (bohr) A = 24.566437851526, 0.000000000000, 0.000000000000 B = 0.000000000000, 24.566437851526, 0.000000000000 C = 0.000000000000, 0.000000000000, 13.228081920052 reciprocal lattice vectors (bohr^-1) RA = 0.255762978139, 0.000000000000, 0.000000000000 RB = 0.000000000000, 0.255762978139, 0.000000000000 RC = 0.000000000000, 0.000000000000, 0.474988387973 Grid_Origin -12.173547013257 -12.173547643166 -6.503806944026 Cell_Volume = 7983.277982894211 (Bohr^3) GridVol = 0.010607033885 (Bohr^3) Grid_Origin -12.173547013257 -12.173547643166 -6.503806944026 Cell_Volume = 7983.277982894211 (Bohr^3) GridVol = 0.010607033885 (Bohr^3) Info. of cutoff energy and num. of grids lattice vectors (bohr) A = 24.566437851526, 0.000000000000, 0.000000000000 B = 0.000000000000, 24.566437851526, 0.000000000000 C = 0.000000000000, 0.000000000000, 13.228081920052 reciprocal lattice vectors (bohr^-1) RA = 0.255762978139, 0.000000000000, 0.000000000000 RB = 0.000000000000, 0.255762978139, 0.000000000000 RC = 0.000000000000, 0.000000000000, 0.474988387973 Required cutoff energy (Ryd) for 3D-grids = 200.0000 Used cutoff energy (Ryd) for 3D-grids = 205.1405, 205.1405, 203.0526 Num. of grids of a-, b-, and c-axes = 112, 112, 60 Grid_Origin -12.173547013257 -12.173547643166 -6.503806944026 Cell_Volume = 7983.277982894211 (Bohr^3) GridVol = 0.010607033885 (Bohr^3) Cell vectors (bohr) of the grid cell (gtv) gtv_a = 0.219343195103, 0.000000000000, 0.000000000000 gtv_b = 0.000000000000, 0.219343195103, 0.000000000000 gtv_c = 0.000000000000, 0.000000000000, 0.220468032001 |gtv_a| = 0.219343195103 |gtv_b| = 0.219343195103 |gtv_c| = 0.220468032001 Num. of grids overlapping with atom 1 = 49344 Num. of grids overlapping with atom 2 = 49354 Num. of grids overlapping with atom 3 = 49362 Num. of grids overlapping with atom 4 = 49344 Num. of grids overlapping with atom 5 = 49354 Num. of grids overlapping with atom 6 = 49362 Num. of grids overlapping with atom 7 = 49346 Num. of grids overlapping with atom 8 = 49352 Num. of grids overlapping with atom 9 = 49360 Num. of grids overlapping with atom 10 = 49346 Num. of grids overlapping with atom 11 = 49352 Num. of grids overlapping with atom 12 = 49360 ******************************************************* SCF calculation at MD = 1 ******************************************************* Calculation of the overlap matrix Calculation of the nonlocal matrix Calculation of the VNA projector matrix ******************* MD= 1 SCF= 1 ******************* Solving the eigenvalue problem... 1 C MulP 1.9963 1.9963 sum 3.9926 2 C MulP 1.9963 1.9963 sum 3.9925 3 C MulP 1.9963 1.9963 sum 3.9925 4 C MulP 1.9963 1.9963 sum 3.9926 5 C MulP 1.9963 1.9963 sum 3.9925 6 C MulP 1.9963 1.9963 sum 3.9925 7 H MulP 0.5037 0.5037 sum 1.0075 8 H MulP 0.5037 0.5037 sum 1.0075 9 H MulP 0.5037 0.5037 sum 1.0075 10 H MulP 0.5037 0.5037 sum 1.0075 11 H MulP 0.5037 0.5037 sum 1.0075 12 H MulP 0.5037 0.5037 sum 1.0075 Sum of MulP: up = 15.00000 down = 15.00000 total= 30.00000 ideal(neutral)= 30.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.300000000000 Uele = -11.807087965685 dUele = 1.000000000000 NormRD = 1.000000000000 Criterion = 0.000000001000 ******************* MD= 1 SCF= 2 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.0147 2.0147 sum 4.0293 2 C MulP 2.0147 2.0147 sum 4.0293 3 C MulP 2.0147 2.0147 sum 4.0293 4 C MulP 2.0147 2.0147 sum 4.0293 5 C MulP 2.0147 2.0147 sum 4.0293 6 C MulP 2.0146 2.0146 sum 4.0293 7 H MulP 0.4853 0.4853 sum 0.9707 8 H MulP 0.4853 0.4853 sum 0.9707 9 H MulP 0.4853 0.4853 sum 0.9707 10 H MulP 0.4853 0.4853 sum 0.9707 11 H MulP 0.4853 0.4853 sum 0.9707 12 H MulP 0.4853 0.4853 sum 0.9707 Sum of MulP: up = 15.00000 down = 15.00000 total= 30.00000 ideal(neutral)= 30.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.070030602526 Uele = -12.281188255886 dUele = 0.474100290201 NormRD = 1.812137268648 Criterion = 0.000000001000 ******************* MD= 1 SCF= 3 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.2420 2.2420 sum 4.4840 2 C MulP 2.2420 2.2420 sum 4.4840 3 C MulP 2.2420 2.2420 sum 4.4840 4 C MulP 2.2420 2.2420 sum 4.4840 5 C MulP 2.2420 2.2420 sum 4.4840 6 C MulP 2.2420 2.2420 sum 4.4840 7 H MulP 0.2580 0.2580 sum 0.5160 8 H MulP 0.2580 0.2580 sum 0.5160 9 H MulP 0.2580 0.2580 sum 0.5160 10 H MulP 0.2580 0.2580 sum 0.5160 11 H MulP 0.2580 0.2580 sum 0.5160 12 H MulP 0.2580 0.2580 sum 0.5160 Sum of MulP: up = 15.00000 down = 15.00000 total= 30.00000 ideal(neutral)= 30.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.121515339643 Uele = -18.453719725612 dUele = 6.172531469725 NormRD = 1.179545748085 Criterion = 0.000000001000 ******************* MD= 1 SCF= 4 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.2331 2.2331 sum 4.4662 2 C MulP 2.2331 2.2331 sum 4.4662 3 C MulP 2.2331 2.2331 sum 4.4661 4 C MulP 2.2331 2.2331 sum 4.4662 5 C MulP 2.2331 2.2331 sum 4.4662 6 C MulP 2.2331 2.2331 sum 4.4661 7 H MulP 0.2669 0.2669 sum 0.5338 8 H MulP 0.2669 0.2669 sum 0.5338 9 H MulP 0.2669 0.2669 sum 0.5339 10 H MulP 0.2669 0.2669 sum 0.5338 11 H MulP 0.2669 0.2669 sum 0.5338 12 H MulP 0.2669 0.2669 sum 0.5339 Sum of MulP: up = 15.00000 down = 15.00000 total= 30.00000 ideal(neutral)= 30.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.400000000000 Uele = -18.212665837341 dUele = 0.241053888271 NormRD = 0.991005702620 Criterion = 0.000000001000 ******************* MD= 1 SCF= 5 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.1656 2.1656 sum 4.3311 2 C MulP 2.1656 2.1656 sum 4.3311 3 C MulP 2.1656 2.1656 sum 4.3311 4 C MulP 2.1656 2.1656 sum 4.3311 5 C MulP 2.1656 2.1656 sum 4.3311 6 C MulP 2.1656 2.1656 sum 4.3311 7 H MulP 0.3344 0.3344 sum 0.6689 8 H MulP 0.3344 0.3344 sum 0.6689 9 H MulP 0.3344 0.3344 sum 0.6689 10 H MulP 0.3344 0.3344 sum 0.6689 11 H MulP 0.3344 0.3344 sum 0.6689 12 H MulP 0.3344 0.3344 sum 0.6689 Sum of MulP: up = 15.00000 down = 15.00000 total= 30.00000 ideal(neutral)= 30.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.400000000000 Uele = -16.422350905368 dUele = 1.790314931973 NormRD = 0.269366427837 Criterion = 0.000000001000 ******************* MD= 1 SCF= 6 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.1468 2.1468 sum 4.2936 2 C MulP 2.1468 2.1468 sum 4.2936 3 C MulP 2.1468 2.1468 sum 4.2936 4 C MulP 2.1468 2.1468 sum 4.2936 5 C MulP 2.1468 2.1468 sum 4.2936 6 C MulP 2.1468 2.1468 sum 4.2936 7 H MulP 0.3532 0.3532 sum 0.7064 8 H MulP 0.3532 0.3532 sum 0.7064 9 H MulP 0.3532 0.3532 sum 0.7064 10 H MulP 0.3532 0.3532 sum 0.7064 11 H MulP 0.3532 0.3532 sum 0.7064 12 H MulP 0.3532 0.3532 sum 0.7064 Sum of MulP: up = 15.00000 down = 15.00000 total= 30.00000 ideal(neutral)= 30.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.400000000000 Uele = -15.939028795326 dUele = 0.483322110041 NormRD = 0.085294615504 Criterion = 0.000000001000 ******************* MD= 1 SCF= 7 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.1400 2.1400 sum 4.2801 2 C MulP 2.1400 2.1400 sum 4.2801 3 C MulP 2.1400 2.1400 sum 4.2801 4 C MulP 2.1400 2.1400 sum 4.2801 5 C MulP 2.1400 2.1400 sum 4.2801 6 C MulP 2.1400 2.1400 sum 4.2801 7 H MulP 0.3600 0.3600 sum 0.7199 8 H MulP 0.3600 0.3600 sum 0.7199 9 H MulP 0.3600 0.3600 sum 0.7199 10 H MulP 0.3600 0.3600 sum 0.7199 11 H MulP 0.3600 0.3600 sum 0.7199 12 H MulP 0.3600 0.3600 sum 0.7199 Sum of MulP: up = 15.00000 down = 15.00000 total= 30.00000 ideal(neutral)= 30.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.400000000000 Uele = -15.762689363080 dUele = 0.176339432247 NormRD = 0.013940119035 Criterion = 0.000000001000 ******************* MD= 1 SCF= 8 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.1401 2.1401 sum 4.2801 2 C MulP 2.1400 2.1400 sum 4.2801 3 C MulP 2.1400 2.1400 sum 4.2801 4 C MulP 2.1401 2.1401 sum 4.2801 5 C MulP 2.1400 2.1400 sum 4.2801 6 C MulP 2.1400 2.1400 sum 4.2801 7 H MulP 0.3599 0.3599 sum 0.7199 8 H MulP 0.3600 0.3600 sum 0.7199 9 H MulP 0.3600 0.3600 sum 0.7199 10 H MulP 0.3599 0.3599 sum 0.7199 11 H MulP 0.3600 0.3600 sum 0.7199 12 H MulP 0.3600 0.3600 sum 0.7199 Sum of MulP: up = 15.00000 down = 15.00000 total= 30.00000 ideal(neutral)= 30.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.400000000000 Uele = -15.761114206024 dUele = 0.001575157056 NormRD = 0.000432494761 Criterion = 0.000000001000 ******************* MD= 1 SCF= 9 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.1400 2.1400 sum 4.2801 2 C MulP 2.1400 2.1400 sum 4.2801 3 C MulP 2.1400 2.1400 sum 4.2801 4 C MulP 2.1400 2.1400 sum 4.2801 5 C MulP 2.1400 2.1400 sum 4.2801 6 C MulP 2.1400 2.1400 sum 4.2801 7 H MulP 0.3600 0.3600 sum 0.7199 8 H MulP 0.3600 0.3600 sum 0.7199 9 H MulP 0.3600 0.3600 sum 0.7199 10 H MulP 0.3600 0.3600 sum 0.7199 11 H MulP 0.3600 0.3600 sum 0.7199 12 H MulP 0.3600 0.3600 sum 0.7199 Sum of MulP: up = 15.00000 down = 15.00000 total= 30.00000 ideal(neutral)= 30.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.400000000000 Uele = -15.760835299661 dUele = 0.000278906363 NormRD = 0.000041636876 Criterion = 0.000000001000 ******************* MD= 1 SCF=10 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.1401 2.1401 sum 4.2801 2 C MulP 2.1400 2.1400 sum 4.2801 3 C MulP 2.1400 2.1400 sum 4.2801 4 C MulP 2.1400 2.1400 sum 4.2801 5 C MulP 2.1400 2.1400 sum 4.2801 6 C MulP 2.1400 2.1400 sum 4.2801 7 H MulP 0.3599 0.3599 sum 0.7199 8 H MulP 0.3600 0.3600 sum 0.7199 9 H MulP 0.3600 0.3600 sum 0.7199 10 H MulP 0.3599 0.3599 sum 0.7199 11 H MulP 0.3600 0.3600 sum 0.7199 12 H MulP 0.3600 0.3600 sum 0.7199 Sum of MulP: up = 15.00000 down = 15.00000 total= 30.00000 ideal(neutral)= 30.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.400000000000 Uele = -15.760905033520 dUele = 0.000069733859 NormRD = 0.000030036148 Criterion = 0.000000001000 ******************* MD= 1 SCF=11 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.1400 2.1400 sum 4.2801 2 C MulP 2.1400 2.1400 sum 4.2801 3 C MulP 2.1400 2.1400 sum 4.2801 4 C MulP 2.1400 2.1400 sum 4.2801 5 C MulP 2.1400 2.1400 sum 4.2801 6 C MulP 2.1400 2.1400 sum 4.2801 7 H MulP 0.3599 0.3599 sum 0.7199 8 H MulP 0.3600 0.3600 sum 0.7199 9 H MulP 0.3600 0.3600 sum 0.7199 10 H MulP 0.3599 0.3599 sum 0.7199 11 H MulP 0.3600 0.3600 sum 0.7199 12 H MulP 0.3600 0.3600 sum 0.7199 Sum of MulP: up = 15.00000 down = 15.00000 total= 30.00000 ideal(neutral)= 30.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.400000000000 Uele = -15.760907379201 dUele = 0.000002345681 NormRD = 0.000002030240 Criterion = 0.000000001000 ******************* MD= 1 SCF=12 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.1400 2.1400 sum 4.2801 2 C MulP 2.1400 2.1400 sum 4.2801 3 C MulP 2.1400 2.1400 sum 4.2801 4 C MulP 2.1400 2.1400 sum 4.2801 5 C MulP 2.1400 2.1400 sum 4.2801 6 C MulP 2.1400 2.1400 sum 4.2801 7 H MulP 0.3599 0.3599 sum 0.7199 8 H MulP 0.3600 0.3600 sum 0.7199 9 H MulP 0.3600 0.3600 sum 0.7199 10 H MulP 0.3599 0.3599 sum 0.7199 11 H MulP 0.3600 0.3600 sum 0.7199 12 H MulP 0.3600 0.3600 sum 0.7199 Sum of MulP: up = 15.00000 down = 15.00000 total= 30.00000 ideal(neutral)= 30.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.400000000000 Uele = -15.760906658715 dUele = 0.000000720486 NormRD = 0.000001351631 Criterion = 0.000000001000 ******************* MD= 1 SCF=13 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.1400 2.1400 sum 4.2801 2 C MulP 2.1400 2.1400 sum 4.2801 3 C MulP 2.1400 2.1400 sum 4.2801 4 C MulP 2.1400 2.1400 sum 4.2801 5 C MulP 2.1400 2.1400 sum 4.2801 6 C MulP 2.1400 2.1400 sum 4.2801 7 H MulP 0.3599 0.3599 sum 0.7199 8 H MulP 0.3600 0.3600 sum 0.7199 9 H MulP 0.3600 0.3600 sum 0.7199 10 H MulP 0.3599 0.3599 sum 0.7199 11 H MulP 0.3600 0.3600 sum 0.7199 12 H MulP 0.3600 0.3600 sum 0.7199 Sum of MulP: up = 15.00000 down = 15.00000 total= 30.00000 ideal(neutral)= 30.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.400000000000 Uele = -15.760906285770 dUele = 0.000000372945 NormRD = 0.000000006367 Criterion = 0.000000001000 ******************* MD= 1 SCF=14 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.1400 2.1400 sum 4.2801 2 C MulP 2.1400 2.1400 sum 4.2801 3 C MulP 2.1400 2.1400 sum 4.2801 4 C MulP 2.1400 2.1400 sum 4.2801 5 C MulP 2.1400 2.1400 sum 4.2801 6 C MulP 2.1400 2.1400 sum 4.2801 7 H MulP 0.3599 0.3599 sum 0.7199 8 H MulP 0.3600 0.3600 sum 0.7199 9 H MulP 0.3600 0.3600 sum 0.7199 10 H MulP 0.3599 0.3599 sum 0.7199 11 H MulP 0.3600 0.3600 sum 0.7199 12 H MulP 0.3600 0.3600 sum 0.7199 Sum of MulP: up = 15.00000 down = 15.00000 total= 30.00000 ideal(neutral)= 30.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.400000000000 Uele = -15.760906279840 dUele = 0.000000005929 NormRD = 0.000000002436 Criterion = 0.000000001000 ******************* MD= 1 SCF=15 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.1400 2.1400 sum 4.2801 2 C MulP 2.1400 2.1400 sum 4.2801 3 C MulP 2.1400 2.1400 sum 4.2801 4 C MulP 2.1400 2.1400 sum 4.2801 5 C MulP 2.1400 2.1400 sum 4.2801 6 C MulP 2.1400 2.1400 sum 4.2801 7 H MulP 0.3599 0.3599 sum 0.7199 8 H MulP 0.3600 0.3600 sum 0.7199 9 H MulP 0.3600 0.3600 sum 0.7199 10 H MulP 0.3599 0.3599 sum 0.7199 11 H MulP 0.3600 0.3600 sum 0.7199 12 H MulP 0.3600 0.3600 sum 0.7199 Sum of MulP: up = 15.00000 down = 15.00000 total= 30.00000 ideal(neutral)= 30.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.400000000000 Uele = -15.760906280353 dUele = 0.000000000513 NormRD = 0.000000001759 Criterion = 0.000000001000 Force calculation Force calculation #1 Force calculation #2 Force calculation #3 Force calculation #4 Force calculation #5 Total Energy Force calculation #6 Force calculation #7 ******************************************************* Dipole moment (Debye) ******************************************************* Absolute D 0.00001883 Dx Dy Dz Total 0.00001166 0.00001478 -0.00000000 Core -0.00004803 -0.00009606 0.00000000 Electron 0.00005969 0.00011085 -0.00000000 Back ground -0.00000000 0.00000000 -0.00000000 ******************************************************* Total Energy (Hartree) at MD = 1 ******************************************************* Uele = -15.760906280353 Ukin = 24.572738781367 UH0 = -131.905756072662 UH1 = 0.377895405452 Una = -18.783571420156 Unl = -1.949464098545 Uxc0 = -6.373621509081 Uxc1 = -6.373621509081 Ucore = 102.688243958898 Uhub = 0.000000000000 Ucs = 0.000000000000 Uzs = 0.000000000000 Uzo = 0.000000000000 Uef = 0.000000000000 UvdW = 0.000000000000 Utot = -37.747156463809 Note: Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW Uele: band energy Ukin: kinetic energy UH0: electric part of screened Coulomb energy UH1: difference electron-electron Coulomb energy Una: neutral atom potential energy Unl: non-local potential energy Uxc0: exchange-correlation energy for alpha spin Uxc1: exchange-correlation energy for beta spin Ucore: core-core Coulomb energy Uhub: LDA+U energy Ucs: constraint energy for spin orientation Uzs: Zeeman term for spin magnetic moment Uzo: Zeeman term for orbital magnetic moment Uef: electric energy by electric field UvdW: semi-empirical vdW energy (see also PRB 72, 045121(2005) for the energy contributions) ******************************************************* Computational times (s) at MD = 1 ******************************************************* DFT in total = 17.97114 Set_OLP_Kin = 0.45338 Set_Nonlocal = 0.94280 Set_ProExpn_VNA = 1.03161 Set_Hamiltonian = 2.32602 Poisson = 1.91921 diagonalization = 0.02243 Mixing_DM = 0.00296 Force = 2.47236 Total_Energy = 6.90125 Set_Aden_Grid = 0.25547 Set_Orbitals_Grid = 0.25919 Set_Density_Grid = 1.35334 RestartFileDFT = 0.01668 Mulliken_Charge = 0.00184 FFT(2D)_Density = 0.00000 ******************************************************* MD or geometry opt. at MD = 1 ******************************************************* outputting data on grids to files... *********************************************************** *********************************************************** Computational Time (second) *********************************************************** *********************************************************** Min_ID Min_Time Max_ID Max_Time Total Computational Time = 0 28.206 0 28.206 readfile = 0 7.666 0 7.666 truncation = 0 0.000 0 0.000 MD_pac = 0 0.000 0 0.000 OutData = 0 1.481 0 1.481 DFT = 0 17.971 0 17.971 *** In DFT *** Set_OLP_Kin = 0 0.453 0 0.453 Set_Nonlocal = 0 0.943 0 0.943 Set_ProExpn_VNA = 0 1.032 0 1.032 Set_Hamiltonian = 0 2.326 0 2.326 Poisson = 0 1.919 0 1.919 Diagonalization = 0 0.022 0 0.022 Mixing_DM = 0 0.003 0 0.003 Force = 0 2.472 0 2.472 Total_Energy = 0 6.901 0 6.901 Set_Aden_Grid = 0 0.255 0 0.255 Set_Orbitals_Grid = 0 0.259 0 0.259 Set_Density_Grid = 0 1.353 0 1.353 RestartFileDFT = 0 0.017 0 0.017 Mulliken_Charge = 0 0.002 0 0.002 FFT(2D)_Density = 0 0.000 0 0.000 Others = 0 0.013 0 0.013 The calculation was normally finished. ******************************************************* ******************************************************* Welcome to OpenMX Ver. 3.8.5 Copyright (C), 2002-2009, T.Ozaki OpenMX comes with ABSOLUTELY NO WARRANTY. This is free software, and you are welcome to redistribute it under the constitution of the GNU-GPL. ******************************************************* ******************************************************* ******************************************************* read the input file and initializing ******************************************************* Automatic determination of Kerker_factor: 1.804555393029 Your input file was normally read. The system includes 1 species and 60 atoms. ******************************************************* PAO and VPS ******************************************************* PAOs of species C were normally found. VPSs of species C were normally found. C_CA13.vps is j-dependent. In case of scf.SpinOrbit.Coupling=off, j-dependent pseudo potentials are averaged by j-degeneracy, which corresponds to a scalar relativistic treatment. ******************************************************* Fourier transform of PAO and projectors of VNL ******************************************************* Fourier transform of pseudo atomic orbitals Fourier transform of non-local projectors Fourier transform of VNA separable projectors Fourier transform of VNA potentials Fourier transform of product of PAOs ******************************************************* Allocation of atoms to proccesors at MD_iter= 1 ******************************************************* proc = 0 # of atoms= 60 estimated weight= 60.00000 ******************************************************* Analysis of neighbors and setting of grids ******************************************************* TFNAN= 1884 Average FNAN= 31.40000 TSNAN= 704 Average SNAN= 11.73333 CpyCell= 1 ct_AN= 1 FNAN SNAN 33 14 CpyCell= 1 ct_AN= 2 FNAN SNAN 31 13 CpyCell= 1 ct_AN= 3 FNAN SNAN 31 10 CpyCell= 1 ct_AN= 4 FNAN SNAN 31 10 CpyCell= 1 ct_AN= 5 FNAN SNAN 31 13 CpyCell= 1 ct_AN= 6 FNAN SNAN 31 10 CpyCell= 1 ct_AN= 7 FNAN SNAN 31 13 CpyCell= 1 ct_AN= 8 FNAN SNAN 33 14 CpyCell= 1 ct_AN= 9 FNAN SNAN 31 13 CpyCell= 1 ct_AN= 10 FNAN SNAN 31 10 CpyCell= 1 ct_AN= 11 FNAN SNAN 33 13 CpyCell= 1 ct_AN= 12 FNAN SNAN 31 12 CpyCell= 1 ct_AN= 13 FNAN SNAN 31 10 CpyCell= 1 ct_AN= 14 FNAN SNAN 31 10 CpyCell= 1 ct_AN= 15 FNAN SNAN 31 13 CpyCell= 1 ct_AN= 16 FNAN SNAN 31 13 CpyCell= 1 ct_AN= 17 FNAN SNAN 33 14 CpyCell= 1 ct_AN= 18 FNAN SNAN 31 13 CpyCell= 1 ct_AN= 19 FNAN SNAN 31 10 CpyCell= 1 ct_AN= 20 FNAN SNAN 31 10 .......... ...... TFNAN= 1884 Average FNAN= 31.40000 TSNAN= 704 Average SNAN= 11.73333 CpyCell= 2 ct_AN= 1 FNAN SNAN 33 14 CpyCell= 2 ct_AN= 2 FNAN SNAN 31 13 CpyCell= 2 ct_AN= 3 FNAN SNAN 31 10 CpyCell= 2 ct_AN= 4 FNAN SNAN 31 10 CpyCell= 2 ct_AN= 5 FNAN SNAN 31 13 CpyCell= 2 ct_AN= 6 FNAN SNAN 31 10 CpyCell= 2 ct_AN= 7 FNAN SNAN 31 13 CpyCell= 2 ct_AN= 8 FNAN SNAN 33 14 CpyCell= 2 ct_AN= 9 FNAN SNAN 31 13 CpyCell= 2 ct_AN= 10 FNAN SNAN 31 10 CpyCell= 2 ct_AN= 11 FNAN SNAN 33 13 CpyCell= 2 ct_AN= 12 FNAN SNAN 31 12 CpyCell= 2 ct_AN= 13 FNAN SNAN 31 10 CpyCell= 2 ct_AN= 14 FNAN SNAN 31 10 CpyCell= 2 ct_AN= 15 FNAN SNAN 31 13 CpyCell= 2 ct_AN= 16 FNAN SNAN 31 13 CpyCell= 2 ct_AN= 17 FNAN SNAN 33 14 CpyCell= 2 ct_AN= 18 FNAN SNAN 31 13 CpyCell= 2 ct_AN= 19 FNAN SNAN 31 10 CpyCell= 2 ct_AN= 20 FNAN SNAN 31 10 .......... ...... TFNAN= 1884 Average FNAN= 31.40000 TSNAN= 704 Average SNAN= 11.73333 CpyCell= 2 ct_AN= 1 FNAN SNAN 33 14 CpyCell= 2 ct_AN= 2 FNAN SNAN 31 13 CpyCell= 2 ct_AN= 3 FNAN SNAN 31 10 CpyCell= 2 ct_AN= 4 FNAN SNAN 31 10 CpyCell= 2 ct_AN= 5 FNAN SNAN 31 13 CpyCell= 2 ct_AN= 6 FNAN SNAN 31 10 CpyCell= 2 ct_AN= 7 FNAN SNAN 31 13 CpyCell= 2 ct_AN= 8 FNAN SNAN 33 14 CpyCell= 2 ct_AN= 9 FNAN SNAN 31 13 CpyCell= 2 ct_AN= 10 FNAN SNAN 31 10 CpyCell= 2 ct_AN= 11 FNAN SNAN 33 13 CpyCell= 2 ct_AN= 12 FNAN SNAN 31 12 CpyCell= 2 ct_AN= 13 FNAN SNAN 31 10 CpyCell= 2 ct_AN= 14 FNAN SNAN 31 10 CpyCell= 2 ct_AN= 15 FNAN SNAN 31 13 CpyCell= 2 ct_AN= 16 FNAN SNAN 31 13 CpyCell= 2 ct_AN= 17 FNAN SNAN 33 14 CpyCell= 2 ct_AN= 18 FNAN SNAN 31 13 CpyCell= 2 ct_AN= 19 FNAN SNAN 31 10 CpyCell= 2 ct_AN= 20 FNAN SNAN 31 10 .......... ...... The system is bulk. lattice vectors (bohr) A = 22.676711862947, 0.000000000000, 0.000000000000 B = 0.000000000000, 22.676711862947, 0.000000000000 C = 0.000000000000, 0.000000000000, 22.676711862947 reciprocal lattice vectors (bohr^-1) RA = 0.277076559651, 0.000000000000, 0.000000000000 RB = 0.000000000000, 0.277076559651, 0.000000000000 RC = 0.000000000000, 0.000000000000, 0.277076559651 Grid_Origin -17.749804587507 -11.154205148449 -12.524064368027 Cell_Volume = 11661.119488115972 (Bohr^3) GridVol = 0.019674440341 (Bohr^3) Grid_Origin -17.749804587507 -11.154205148449 -12.524064368027 Cell_Volume = 11661.119488115972 (Bohr^3) GridVol = 0.019674440341 (Bohr^3) Info. of cutoff energy and num. of grids lattice vectors (bohr) A = 22.676711862947, 0.000000000000, 0.000000000000 B = 0.000000000000, 22.676711862947, 0.000000000000 C = 0.000000000000, 0.000000000000, 22.676711862947 reciprocal lattice vectors (bohr^-1) RA = 0.277076559651, 0.000000000000, 0.000000000000 RB = 0.000000000000, 0.277076559651, 0.000000000000 RC = 0.000000000000, 0.000000000000, 0.277076559651 Required cutoff energy (Ryd) for 3D-grids = 140.0000 Used cutoff energy (Ryd) for 3D-grids = 135.4248, 135.4248, 135.4248 Num. of grids of a-, b-, and c-axes = 84, 84, 84 Grid_Origin -17.749804587507 -11.154205148449 -12.524064368027 Cell_Volume = 11661.119488115972 (Bohr^3) GridVol = 0.019674440341 (Bohr^3) Cell vectors (bohr) of the grid cell (gtv) gtv_a = 0.269960855511, 0.000000000000, 0.000000000000 gtv_b = 0.000000000000, 0.269960855511, 0.000000000000 gtv_c = 0.000000000000, 0.000000000000, 0.269960855511 |gtv_a| = 0.269960855511 |gtv_b| = 0.269960855511 |gtv_c| = 0.269960855511 Num. of grids overlapping with atom 1 = 26601 Num. of grids overlapping with atom 2 = 26604 Num. of grids overlapping with atom 3 = 26612 Num. of grids overlapping with atom 4 = 26635 Num. of grids overlapping with atom 5 = 26632 Num. of grids overlapping with atom 6 = 26620 Num. of grids overlapping with atom 7 = 26627 Num. of grids overlapping with atom 8 = 26607 Num. of grids overlapping with atom 9 = 26607 Num. of grids overlapping with atom 10 = 26606 Num. of grids overlapping with atom 11 = 26635 Num. of grids overlapping with atom 12 = 26616 Num. of grids overlapping with atom 13 = 26637 Num. of grids overlapping with atom 14 = 26610 Num. of grids overlapping with atom 15 = 26611 Num. of grids overlapping with atom 16 = 26619 Num. of grids overlapping with atom 17 = 26637 Num. of grids overlapping with atom 18 = 26629 Num. of grids overlapping with atom 19 = 26608 Num. of grids overlapping with atom 20 = 26606 .......... ...... ******************************************************* SCF calculation at MD = 1 ******************************************************* Calculation of the overlap matrix Calculation of the nonlocal matrix Calculation of the VNA projector matrix ******************* MD= 1 SCF= 1 ******************* Solving the eigenvalue problem... 1 C MulP 2.0001 2.0001 sum 4.0003 2 C MulP 1.9919 1.9919 sum 3.9837 3 C MulP 2.0061 2.0061 sum 4.0122 4 C MulP 2.0061 2.0061 sum 4.0122 5 C MulP 1.9923 1.9923 sum 3.9847 6 C MulP 2.0089 2.0089 sum 4.0178 7 C MulP 1.9922 1.9922 sum 3.9844 8 C MulP 2.0009 2.0009 sum 4.0018 9 C MulP 1.9925 1.9925 sum 3.9849 10 C MulP 2.0072 2.0072 sum 4.0143 11 C MulP 2.0008 2.0008 sum 4.0017 12 C MulP 1.9933 1.9933 sum 3.9865 13 C MulP 2.0072 2.0072 sum 4.0145 14 C MulP 2.0079 2.0079 sum 4.0159 15 C MulP 1.9914 1.9914 sum 3.9828 16 C MulP 1.9937 1.9937 sum 3.9874 17 C MulP 1.9995 1.9995 sum 3.9989 18 C MulP 1.9928 1.9928 sum 3.9857 19 C MulP 2.0068 2.0068 sum 4.0137 20 C MulP 2.0062 2.0062 sum 4.0124 .......... ...... Sum of MulP: up = 120.00000 down = 120.00000 total= 240.00000 ideal(neutral)= 240.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.300000000000 Uele = -88.053364029879 dUele = 1.000000000000 NormRD = 1.000000000000 Criterion = 0.000000001000 ******************* MD= 1 SCF= 2 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.0028 2.0028 sum 4.0056 2 C MulP 1.9977 1.9977 sum 3.9954 3 C MulP 2.0000 2.0000 sum 4.0000 4 C MulP 1.9997 1.9997 sum 3.9993 5 C MulP 1.9979 1.9979 sum 3.9957 6 C MulP 2.0003 2.0003 sum 4.0006 7 C MulP 1.9983 1.9983 sum 3.9965 8 C MulP 2.0032 2.0032 sum 4.0063 9 C MulP 1.9982 1.9982 sum 3.9964 10 C MulP 2.0005 2.0005 sum 4.0010 11 C MulP 2.0032 2.0032 sum 4.0065 12 C MulP 1.9983 1.9983 sum 3.9966 13 C MulP 2.0005 2.0005 sum 4.0010 14 C MulP 2.0005 2.0005 sum 4.0009 15 C MulP 1.9980 1.9980 sum 3.9961 16 C MulP 1.9975 1.9975 sum 3.9950 17 C MulP 2.0032 2.0032 sum 4.0064 18 C MulP 1.9985 1.9985 sum 3.9969 19 C MulP 2.0003 2.0003 sum 4.0006 20 C MulP 2.0008 2.0008 sum 4.0015 .......... ...... Sum of MulP: up = 120.00000 down = 120.00000 total= 240.00000 ideal(neutral)= 240.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.020592295209 Uele = -107.726799575834 dUele = 19.673435545955 NormRD = 3.683552051031 Criterion = 0.000000001000 ******************* MD= 1 SCF= 3 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.0027 2.0027 sum 4.0055 2 C MulP 1.9977 1.9977 sum 3.9953 3 C MulP 2.0001 2.0001 sum 4.0001 4 C MulP 1.9997 1.9997 sum 3.9994 5 C MulP 1.9978 1.9978 sum 3.9957 6 C MulP 2.0003 2.0003 sum 4.0006 7 C MulP 1.9982 1.9982 sum 3.9965 8 C MulP 2.0032 2.0032 sum 4.0063 9 C MulP 1.9982 1.9982 sum 3.9964 10 C MulP 2.0005 2.0005 sum 4.0010 11 C MulP 2.0032 2.0032 sum 4.0064 12 C MulP 1.9983 1.9983 sum 3.9966 13 C MulP 2.0005 2.0005 sum 4.0010 14 C MulP 2.0005 2.0005 sum 4.0010 15 C MulP 1.9980 1.9980 sum 3.9960 16 C MulP 1.9975 1.9975 sum 3.9950 17 C MulP 2.0032 2.0032 sum 4.0063 18 C MulP 1.9984 1.9984 sum 3.9969 19 C MulP 2.0003 2.0003 sum 4.0006 20 C MulP 2.0008 2.0008 sum 4.0015 .......... ...... Sum of MulP: up = 120.00000 down = 120.00000 total= 240.00000 ideal(neutral)= 240.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.400000000000 Uele = -108.342196986096 dUele = 0.615397410262 NormRD = 3.610261734685 Criterion = 0.000000001000 ******************* MD= 1 SCF= 4 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.0021 2.0021 sum 4.0041 2 C MulP 1.9971 1.9971 sum 3.9941 3 C MulP 2.0008 2.0008 sum 4.0015 4 C MulP 2.0005 2.0005 sum 4.0010 5 C MulP 1.9972 1.9972 sum 3.9944 6 C MulP 2.0009 2.0009 sum 4.0019 7 C MulP 1.9980 1.9980 sum 3.9960 8 C MulP 2.0031 2.0031 sum 4.0062 9 C MulP 1.9980 1.9980 sum 3.9959 10 C MulP 2.0006 2.0006 sum 4.0012 11 C MulP 2.0028 2.0028 sum 4.0055 12 C MulP 1.9981 1.9981 sum 3.9962 13 C MulP 2.0011 2.0011 sum 4.0021 14 C MulP 2.0011 2.0011 sum 4.0023 15 C MulP 1.9976 1.9976 sum 3.9951 16 C MulP 1.9974 1.9974 sum 3.9948 17 C MulP 2.0024 2.0024 sum 4.0048 18 C MulP 1.9981 1.9981 sum 3.9962 19 C MulP 2.0011 2.0011 sum 4.0022 20 C MulP 2.0006 2.0006 sum 4.0012 .......... ...... Sum of MulP: up = 120.00000 down = 120.00000 total= 240.00000 ideal(neutral)= 240.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.400000000000 Uele = -120.031340833956 dUele = 11.689143847859 NormRD = 2.217938000585 Criterion = 0.000000001000 ******************* MD= 1 SCF= 5 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.0021 2.0021 sum 4.0043 2 C MulP 1.9968 1.9968 sum 3.9937 3 C MulP 2.0011 2.0011 sum 4.0021 4 C MulP 2.0008 2.0008 sum 4.0015 5 C MulP 1.9970 1.9970 sum 3.9939 6 C MulP 2.0011 2.0011 sum 4.0022 7 C MulP 1.9977 1.9977 sum 3.9955 8 C MulP 2.0032 2.0032 sum 4.0065 9 C MulP 1.9977 1.9977 sum 3.9953 10 C MulP 2.0007 2.0007 sum 4.0014 11 C MulP 2.0028 2.0028 sum 4.0056 12 C MulP 1.9979 1.9979 sum 3.9958 13 C MulP 2.0013 2.0013 sum 4.0026 14 C MulP 2.0014 2.0014 sum 4.0027 15 C MulP 1.9973 1.9973 sum 3.9946 16 C MulP 1.9973 1.9973 sum 3.9946 17 C MulP 2.0024 2.0024 sum 4.0048 18 C MulP 1.9979 1.9979 sum 3.9958 19 C MulP 2.0014 2.0014 sum 4.0028 20 C MulP 2.0008 2.0008 sum 4.0017 .......... ...... Sum of MulP: up = 120.00000 down = 120.00000 total= 240.00000 ideal(neutral)= 240.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.040000000000 Uele = -127.641735312218 dUele = 7.610394478262 NormRD = 1.366717391593 Criterion = 0.000000001000 ******************* MD= 1 SCF= 6 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.0019 2.0019 sum 4.0038 2 C MulP 1.9964 1.9964 sum 3.9928 3 C MulP 2.0012 2.0012 sum 4.0023 4 C MulP 2.0011 2.0011 sum 4.0021 5 C MulP 1.9964 1.9964 sum 3.9927 6 C MulP 2.0016 2.0016 sum 4.0032 7 C MulP 1.9977 1.9977 sum 3.9954 8 C MulP 2.0034 2.0034 sum 4.0067 9 C MulP 1.9978 1.9978 sum 3.9956 10 C MulP 2.0004 2.0004 sum 4.0007 11 C MulP 2.0030 2.0030 sum 4.0060 12 C MulP 1.9979 1.9979 sum 3.9958 13 C MulP 2.0012 2.0012 sum 4.0024 14 C MulP 2.0013 2.0013 sum 4.0027 15 C MulP 1.9969 1.9969 sum 3.9939 16 C MulP 1.9970 1.9970 sum 3.9940 17 C MulP 2.0022 2.0022 sum 4.0043 18 C MulP 1.9976 1.9976 sum 3.9952 19 C MulP 2.0015 2.0015 sum 4.0029 20 C MulP 1.9997 1.9997 sum 3.9994 .......... ...... Sum of MulP: up = 120.00000 down = 120.00000 total= 240.00000 ideal(neutral)= 240.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.040000000000 Uele = -142.115662105982 dUele = 14.473926793764 NormRD = 0.042899594660 Criterion = 0.000000001000 ******************* MD= 1 SCF= 7 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.0054 2.0054 sum 4.0107 2 C MulP 1.9981 1.9981 sum 3.9961 3 C MulP 2.0008 2.0008 sum 4.0017 4 C MulP 2.0006 2.0006 sum 4.0011 5 C MulP 1.9982 1.9982 sum 3.9964 6 C MulP 1.9994 1.9994 sum 3.9988 7 C MulP 1.9971 1.9971 sum 3.9942 8 C MulP 2.0051 2.0051 sum 4.0102 9 C MulP 1.9963 1.9963 sum 3.9927 10 C MulP 2.0020 2.0020 sum 4.0039 11 C MulP 2.0037 2.0037 sum 4.0074 12 C MulP 1.9976 1.9976 sum 3.9952 13 C MulP 2.0021 2.0021 sum 4.0042 14 C MulP 2.0027 2.0027 sum 4.0055 15 C MulP 1.9981 1.9981 sum 3.9963 16 C MulP 1.9986 1.9986 sum 3.9972 17 C MulP 2.0053 2.0053 sum 4.0106 18 C MulP 1.9987 1.9987 sum 3.9975 19 C MulP 2.0021 2.0021 sum 4.0043 20 C MulP 2.0052 2.0052 sum 4.0105 .......... ...... Sum of MulP: up = 120.00000 down = 120.00000 total= 240.00000 ideal(neutral)= 240.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.040000000000 Uele = -143.865184766747 dUele = 1.749522660765 NormRD = 0.037412054212 Criterion = 0.000000001000 ******************* MD= 1 SCF= 8 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.0010 2.0010 sum 4.0020 2 C MulP 1.9951 1.9951 sum 3.9903 3 C MulP 2.0008 2.0008 sum 4.0016 4 C MulP 1.9996 1.9996 sum 3.9992 5 C MulP 1.9958 1.9958 sum 3.9916 6 C MulP 2.0014 2.0014 sum 4.0027 7 C MulP 1.9973 1.9973 sum 3.9946 8 C MulP 2.0028 2.0028 sum 4.0057 9 C MulP 1.9980 1.9980 sum 3.9959 10 C MulP 1.9979 1.9979 sum 3.9958 11 C MulP 2.0033 2.0033 sum 4.0065 12 C MulP 1.9970 1.9970 sum 3.9940 13 C MulP 1.9991 1.9991 sum 3.9981 14 C MulP 1.9983 1.9983 sum 3.9966 15 C MulP 1.9957 1.9957 sum 3.9914 16 C MulP 1.9955 1.9955 sum 3.9910 17 C MulP 2.0013 2.0013 sum 4.0025 18 C MulP 1.9963 1.9963 sum 3.9925 19 C MulP 2.0001 2.0001 sum 4.0002 20 C MulP 1.9962 1.9962 sum 3.9924 .......... ...... Sum of MulP: up = 120.00000 down = 120.00000 total= 240.00000 ideal(neutral)= 240.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.040000000000 Uele = -143.926628661953 dUele = 0.061443895206 NormRD = 0.036835143347 Criterion = 0.000000001000 ******************* MD= 1 SCF= 9 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.0021 2.0021 sum 4.0042 2 C MulP 1.9967 1.9967 sum 3.9933 3 C MulP 2.0016 2.0016 sum 4.0033 4 C MulP 2.0023 2.0023 sum 4.0047 5 C MulP 1.9963 1.9963 sum 3.9927 6 C MulP 2.0027 2.0027 sum 4.0054 7 C MulP 1.9982 1.9982 sum 3.9964 8 C MulP 2.0039 2.0039 sum 4.0078 9 C MulP 1.9981 1.9981 sum 3.9962 10 C MulP 2.0030 2.0030 sum 4.0060 11 C MulP 2.0036 2.0036 sum 4.0072 12 C MulP 1.9985 1.9985 sum 3.9971 13 C MulP 2.0030 2.0030 sum 4.0060 14 C MulP 2.0033 2.0033 sum 4.0066 15 C MulP 1.9974 1.9974 sum 3.9948 16 C MulP 1.9971 1.9971 sum 3.9943 17 C MulP 2.0026 2.0026 sum 4.0052 18 C MulP 1.9980 1.9980 sum 3.9959 19 C MulP 2.0017 2.0017 sum 4.0034 20 C MulP 2.0010 2.0010 sum 4.0020 .......... ...... Sum of MulP: up = 120.00000 down = 120.00000 total= 240.00000 ideal(neutral)= 240.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.040000000000 Uele = -144.247970143623 dUele = 0.321341481670 NormRD = 0.014791981770 Criterion = 0.000000001000 ******************* MD= 1 SCF=10 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.0031 2.0031 sum 4.0061 2 C MulP 1.9967 1.9967 sum 3.9934 3 C MulP 2.0006 2.0006 sum 4.0011 4 C MulP 1.9997 1.9997 sum 3.9994 5 C MulP 1.9969 1.9969 sum 3.9938 6 C MulP 2.0000 2.0000 sum 4.0001 7 C MulP 1.9968 1.9968 sum 3.9937 8 C MulP 2.0036 2.0036 sum 4.0072 9 C MulP 1.9967 1.9967 sum 3.9934 10 C MulP 1.9990 1.9990 sum 3.9980 11 C MulP 2.0028 2.0028 sum 4.0056 12 C MulP 1.9971 1.9971 sum 3.9942 13 C MulP 2.0006 2.0006 sum 4.0012 14 C MulP 2.0007 2.0007 sum 4.0014 15 C MulP 1.9969 1.9969 sum 3.9937 16 C MulP 1.9975 1.9975 sum 3.9951 17 C MulP 2.0033 2.0033 sum 4.0066 18 C MulP 1.9978 1.9978 sum 3.9956 19 C MulP 2.0019 2.0019 sum 4.0039 20 C MulP 2.0017 2.0017 sum 4.0035 .......... ...... Sum of MulP: up = 120.00000 down = 120.00000 total= 240.00000 ideal(neutral)= 240.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.040000000000 Uele = -144.303190867146 dUele = 0.055220723524 NormRD = 0.008385322055 Criterion = 0.000000001000 ******************* MD= 1 SCF=11 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.0031 2.0031 sum 4.0062 2 C MulP 1.9968 1.9968 sum 3.9936 3 C MulP 2.0015 2.0015 sum 4.0031 4 C MulP 2.0011 2.0011 sum 4.0021 5 C MulP 1.9971 1.9971 sum 3.9942 6 C MulP 2.0014 2.0014 sum 4.0029 7 C MulP 1.9978 1.9978 sum 3.9955 8 C MulP 2.0042 2.0042 sum 4.0083 9 C MulP 1.9977 1.9977 sum 3.9953 10 C MulP 2.0014 2.0014 sum 4.0027 11 C MulP 2.0038 2.0038 sum 4.0076 12 C MulP 1.9976 1.9976 sum 3.9953 13 C MulP 2.0012 2.0012 sum 4.0023 14 C MulP 2.0010 2.0010 sum 4.0020 15 C MulP 1.9971 1.9971 sum 3.9942 16 C MulP 1.9969 1.9969 sum 3.9937 17 C MulP 2.0028 2.0028 sum 4.0057 18 C MulP 1.9974 1.9974 sum 3.9949 19 C MulP 2.0006 2.0006 sum 4.0012 20 C MulP 2.0002 2.0002 sum 4.0004 .......... ...... Sum of MulP: up = 120.00000 down = 120.00000 total= 240.00000 ideal(neutral)= 240.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.040000000000 Uele = -144.319869264402 dUele = 0.016678397256 NormRD = 0.004868415602 Criterion = 0.000000001000 ******************* MD= 1 SCF=12 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.0026 2.0026 sum 4.0051 2 C MulP 1.9964 1.9964 sum 3.9928 3 C MulP 2.0008 2.0008 sum 4.0016 4 C MulP 2.0005 2.0005 sum 4.0010 5 C MulP 1.9966 1.9966 sum 3.9932 6 C MulP 2.0009 2.0009 sum 4.0018 7 C MulP 1.9974 1.9974 sum 3.9948 8 C MulP 2.0038 2.0038 sum 4.0075 9 C MulP 1.9974 1.9974 sum 3.9948 10 C MulP 2.0005 2.0005 sum 4.0010 11 C MulP 2.0034 2.0034 sum 4.0068 12 C MulP 1.9977 1.9977 sum 3.9954 13 C MulP 2.0014 2.0014 sum 4.0028 14 C MulP 2.0016 2.0016 sum 4.0031 15 C MulP 1.9970 1.9970 sum 3.9940 16 C MulP 1.9971 1.9971 sum 3.9942 17 C MulP 2.0031 2.0031 sum 4.0061 18 C MulP 1.9977 1.9977 sum 3.9953 19 C MulP 2.0015 2.0015 sum 4.0031 20 C MulP 2.0008 2.0008 sum 4.0016 .......... ...... Sum of MulP: up = 120.00000 down = 120.00000 total= 240.00000 ideal(neutral)= 240.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.040000000000 Uele = -144.321730676914 dUele = 0.001861412512 NormRD = 0.001934046615 Criterion = 0.000000001000 ******************* MD= 1 SCF=13 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.0027 2.0027 sum 4.0053 2 C MulP 1.9965 1.9965 sum 3.9931 3 C MulP 2.0011 2.0011 sum 4.0021 4 C MulP 2.0007 2.0007 sum 4.0015 5 C MulP 1.9967 1.9967 sum 3.9934 6 C MulP 2.0012 2.0012 sum 4.0023 7 C MulP 1.9975 1.9975 sum 3.9949 8 C MulP 2.0038 2.0038 sum 4.0076 9 C MulP 1.9974 1.9974 sum 3.9949 10 C MulP 2.0007 2.0007 sum 4.0013 11 C MulP 2.0033 2.0033 sum 4.0067 12 C MulP 1.9976 1.9976 sum 3.9953 13 C MulP 2.0013 2.0013 sum 4.0026 14 C MulP 2.0013 2.0013 sum 4.0027 15 C MulP 1.9970 1.9970 sum 3.9940 16 C MulP 1.9971 1.9971 sum 3.9941 17 C MulP 2.0029 2.0029 sum 4.0058 18 C MulP 1.9976 1.9976 sum 3.9953 19 C MulP 2.0014 2.0014 sum 4.0027 20 C MulP 2.0007 2.0007 sum 4.0014 .......... ...... Sum of MulP: up = 120.00000 down = 120.00000 total= 240.00000 ideal(neutral)= 240.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.040000000000 Uele = -144.322066330177 dUele = 0.000335653263 NormRD = 0.000515124595 Criterion = 0.000000001000 ******************* MD= 1 SCF=14 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.0027 2.0027 sum 4.0053 2 C MulP 1.9966 1.9966 sum 3.9931 3 C MulP 2.0011 2.0011 sum 4.0021 4 C MulP 2.0007 2.0007 sum 4.0015 5 C MulP 1.9967 1.9967 sum 3.9934 6 C MulP 2.0012 2.0012 sum 4.0023 7 C MulP 1.9974 1.9974 sum 3.9949 8 C MulP 2.0038 2.0038 sum 4.0076 9 C MulP 1.9974 1.9974 sum 3.9948 10 C MulP 2.0007 2.0007 sum 4.0013 11 C MulP 2.0033 2.0033 sum 4.0067 12 C MulP 1.9976 1.9976 sum 3.9953 13 C MulP 2.0013 2.0013 sum 4.0025 14 C MulP 2.0014 2.0014 sum 4.0027 15 C MulP 1.9970 1.9970 sum 3.9940 16 C MulP 1.9971 1.9971 sum 3.9942 17 C MulP 2.0029 2.0029 sum 4.0058 18 C MulP 1.9976 1.9976 sum 3.9953 19 C MulP 2.0014 2.0014 sum 4.0028 20 C MulP 2.0008 2.0008 sum 4.0016 .......... ...... Sum of MulP: up = 120.00000 down = 120.00000 total= 240.00000 ideal(neutral)= 240.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.040000000000 Uele = -144.322357003481 dUele = 0.000290673304 NormRD = 0.000325733149 Criterion = 0.000000001000 ******************* MD= 1 SCF=15 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.0027 2.0027 sum 4.0053 2 C MulP 1.9966 1.9966 sum 3.9931 3 C MulP 2.0011 2.0011 sum 4.0021 4 C MulP 2.0007 2.0007 sum 4.0014 5 C MulP 1.9967 1.9967 sum 3.9934 6 C MulP 2.0012 2.0012 sum 4.0023 7 C MulP 1.9975 1.9975 sum 3.9949 8 C MulP 2.0038 2.0038 sum 4.0076 9 C MulP 1.9974 1.9974 sum 3.9948 10 C MulP 2.0006 2.0006 sum 4.0013 11 C MulP 2.0033 2.0033 sum 4.0067 12 C MulP 1.9976 1.9976 sum 3.9953 13 C MulP 2.0013 2.0013 sum 4.0026 14 C MulP 2.0014 2.0014 sum 4.0027 15 C MulP 1.9970 1.9970 sum 3.9940 16 C MulP 1.9971 1.9971 sum 3.9942 17 C MulP 2.0029 2.0029 sum 4.0058 18 C MulP 1.9976 1.9976 sum 3.9953 19 C MulP 2.0014 2.0014 sum 4.0028 20 C MulP 2.0007 2.0007 sum 4.0015 .......... ...... Sum of MulP: up = 120.00000 down = 120.00000 total= 240.00000 ideal(neutral)= 240.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.040000000000 Uele = -144.322620304999 dUele = 0.000263301518 NormRD = 0.000141748400 Criterion = 0.000000001000 ******************* MD= 1 SCF=16 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.0027 2.0027 sum 4.0053 2 C MulP 1.9966 1.9966 sum 3.9931 3 C MulP 2.0011 2.0011 sum 4.0021 4 C MulP 2.0007 2.0007 sum 4.0015 5 C MulP 1.9967 1.9967 sum 3.9934 6 C MulP 2.0012 2.0012 sum 4.0023 7 C MulP 1.9975 1.9975 sum 3.9949 8 C MulP 2.0038 2.0038 sum 4.0076 9 C MulP 1.9974 1.9974 sum 3.9948 10 C MulP 2.0006 2.0006 sum 4.0013 11 C MulP 2.0033 2.0033 sum 4.0067 12 C MulP 1.9976 1.9976 sum 3.9953 13 C MulP 2.0013 2.0013 sum 4.0026 14 C MulP 2.0014 2.0014 sum 4.0027 15 C MulP 1.9970 1.9970 sum 3.9940 16 C MulP 1.9971 1.9971 sum 3.9942 17 C MulP 2.0029 2.0029 sum 4.0058 18 C MulP 1.9976 1.9976 sum 3.9953 19 C MulP 2.0014 2.0014 sum 4.0028 20 C MulP 2.0007 2.0007 sum 4.0015 .......... ...... Sum of MulP: up = 120.00000 down = 120.00000 total= 240.00000 ideal(neutral)= 240.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.040000000000 Uele = -144.322712597988 dUele = 0.000092292989 NormRD = 0.000062670687 Criterion = 0.000000001000 ******************* MD= 1 SCF=17 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.0027 2.0027 sum 4.0053 2 C MulP 1.9966 1.9966 sum 3.9931 3 C MulP 2.0011 2.0011 sum 4.0021 4 C MulP 2.0007 2.0007 sum 4.0015 5 C MulP 1.9967 1.9967 sum 3.9934 6 C MulP 2.0012 2.0012 sum 4.0023 7 C MulP 1.9975 1.9975 sum 3.9949 8 C MulP 2.0038 2.0038 sum 4.0076 9 C MulP 1.9974 1.9974 sum 3.9948 10 C MulP 2.0006 2.0006 sum 4.0013 11 C MulP 2.0033 2.0033 sum 4.0067 12 C MulP 1.9976 1.9976 sum 3.9953 13 C MulP 2.0013 2.0013 sum 4.0026 14 C MulP 2.0014 2.0014 sum 4.0027 15 C MulP 1.9970 1.9970 sum 3.9940 16 C MulP 1.9971 1.9971 sum 3.9942 17 C MulP 2.0029 2.0029 sum 4.0058 18 C MulP 1.9976 1.9976 sum 3.9953 19 C MulP 2.0014 2.0014 sum 4.0028 20 C MulP 2.0007 2.0007 sum 4.0015 .......... ...... Sum of MulP: up = 120.00000 down = 120.00000 total= 240.00000 ideal(neutral)= 240.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.040000000000 Uele = -144.322732332078 dUele = 0.000019734090 NormRD = 0.000007285192 Criterion = 0.000000001000 ******************* MD= 1 SCF=18 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.0027 2.0027 sum 4.0053 2 C MulP 1.9966 1.9966 sum 3.9931 3 C MulP 2.0011 2.0011 sum 4.0021 4 C MulP 2.0007 2.0007 sum 4.0015 5 C MulP 1.9967 1.9967 sum 3.9934 6 C MulP 2.0012 2.0012 sum 4.0023 7 C MulP 1.9975 1.9975 sum 3.9949 8 C MulP 2.0038 2.0038 sum 4.0076 9 C MulP 1.9974 1.9974 sum 3.9948 10 C MulP 2.0006 2.0006 sum 4.0013 11 C MulP 2.0033 2.0033 sum 4.0067 12 C MulP 1.9976 1.9976 sum 3.9953 13 C MulP 2.0013 2.0013 sum 4.0026 14 C MulP 2.0014 2.0014 sum 4.0027 15 C MulP 1.9970 1.9970 sum 3.9940 16 C MulP 1.9971 1.9971 sum 3.9942 17 C MulP 2.0029 2.0029 sum 4.0058 18 C MulP 1.9976 1.9976 sum 3.9953 19 C MulP 2.0014 2.0014 sum 4.0028 20 C MulP 2.0007 2.0007 sum 4.0015 .......... ...... Sum of MulP: up = 120.00000 down = 120.00000 total= 240.00000 ideal(neutral)= 240.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.040000000000 Uele = -144.322752341806 dUele = 0.000020009728 NormRD = 0.000008914897 Criterion = 0.000000001000 ******************* MD= 1 SCF=19 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.0027 2.0027 sum 4.0053 2 C MulP 1.9966 1.9966 sum 3.9931 3 C MulP 2.0011 2.0011 sum 4.0021 4 C MulP 2.0007 2.0007 sum 4.0015 5 C MulP 1.9967 1.9967 sum 3.9934 6 C MulP 2.0012 2.0012 sum 4.0023 7 C MulP 1.9975 1.9975 sum 3.9949 8 C MulP 2.0038 2.0038 sum 4.0076 9 C MulP 1.9974 1.9974 sum 3.9948 10 C MulP 2.0006 2.0006 sum 4.0013 11 C MulP 2.0033 2.0033 sum 4.0067 12 C MulP 1.9976 1.9976 sum 3.9953 13 C MulP 2.0013 2.0013 sum 4.0026 14 C MulP 2.0014 2.0014 sum 4.0027 15 C MulP 1.9970 1.9970 sum 3.9940 16 C MulP 1.9971 1.9971 sum 3.9942 17 C MulP 2.0029 2.0029 sum 4.0058 18 C MulP 1.9976 1.9976 sum 3.9953 19 C MulP 2.0014 2.0014 sum 4.0028 20 C MulP 2.0007 2.0007 sum 4.0015 .......... ...... Sum of MulP: up = 120.00000 down = 120.00000 total= 240.00000 ideal(neutral)= 240.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.040000000000 Uele = -144.322755047089 dUele = 0.000002705283 NormRD = 0.000004656800 Criterion = 0.000000001000 ******************* MD= 1 SCF=20 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.0027 2.0027 sum 4.0053 2 C MulP 1.9966 1.9966 sum 3.9931 3 C MulP 2.0011 2.0011 sum 4.0021 4 C MulP 2.0007 2.0007 sum 4.0015 5 C MulP 1.9967 1.9967 sum 3.9934 6 C MulP 2.0012 2.0012 sum 4.0023 7 C MulP 1.9975 1.9975 sum 3.9949 8 C MulP 2.0038 2.0038 sum 4.0076 9 C MulP 1.9974 1.9974 sum 3.9948 10 C MulP 2.0006 2.0006 sum 4.0013 11 C MulP 2.0033 2.0033 sum 4.0067 12 C MulP 1.9976 1.9976 sum 3.9953 13 C MulP 2.0013 2.0013 sum 4.0026 14 C MulP 2.0014 2.0014 sum 4.0027 15 C MulP 1.9970 1.9970 sum 3.9940 16 C MulP 1.9971 1.9971 sum 3.9942 17 C MulP 2.0029 2.0029 sum 4.0058 18 C MulP 1.9976 1.9976 sum 3.9953 19 C MulP 2.0014 2.0014 sum 4.0028 20 C MulP 2.0007 2.0007 sum 4.0015 .......... ...... Sum of MulP: up = 120.00000 down = 120.00000 total= 240.00000 ideal(neutral)= 240.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.040000000000 Uele = -144.322755269297 dUele = 0.000000222208 NormRD = 0.000000890572 Criterion = 0.000000001000 ******************* MD= 1 SCF=21 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.0027 2.0027 sum 4.0053 2 C MulP 1.9966 1.9966 sum 3.9931 3 C MulP 2.0011 2.0011 sum 4.0021 4 C MulP 2.0007 2.0007 sum 4.0015 5 C MulP 1.9967 1.9967 sum 3.9934 6 C MulP 2.0012 2.0012 sum 4.0023 7 C MulP 1.9975 1.9975 sum 3.9949 8 C MulP 2.0038 2.0038 sum 4.0076 9 C MulP 1.9974 1.9974 sum 3.9948 10 C MulP 2.0006 2.0006 sum 4.0013 11 C MulP 2.0033 2.0033 sum 4.0067 12 C MulP 1.9976 1.9976 sum 3.9953 13 C MulP 2.0013 2.0013 sum 4.0026 14 C MulP 2.0014 2.0014 sum 4.0027 15 C MulP 1.9970 1.9970 sum 3.9940 16 C MulP 1.9971 1.9971 sum 3.9942 17 C MulP 2.0029 2.0029 sum 4.0058 18 C MulP 1.9976 1.9976 sum 3.9953 19 C MulP 2.0014 2.0014 sum 4.0028 20 C MulP 2.0007 2.0007 sum 4.0015 .......... ...... Sum of MulP: up = 120.00000 down = 120.00000 total= 240.00000 ideal(neutral)= 240.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.040000000000 Uele = -144.322755207571 dUele = 0.000000061726 NormRD = 0.000000389457 Criterion = 0.000000001000 ******************* MD= 1 SCF=22 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.0027 2.0027 sum 4.0053 2 C MulP 1.9966 1.9966 sum 3.9931 3 C MulP 2.0011 2.0011 sum 4.0021 4 C MulP 2.0007 2.0007 sum 4.0015 5 C MulP 1.9967 1.9967 sum 3.9934 6 C MulP 2.0012 2.0012 sum 4.0023 7 C MulP 1.9975 1.9975 sum 3.9949 8 C MulP 2.0038 2.0038 sum 4.0076 9 C MulP 1.9974 1.9974 sum 3.9948 10 C MulP 2.0006 2.0006 sum 4.0013 11 C MulP 2.0033 2.0033 sum 4.0067 12 C MulP 1.9976 1.9976 sum 3.9953 13 C MulP 2.0013 2.0013 sum 4.0026 14 C MulP 2.0014 2.0014 sum 4.0027 15 C MulP 1.9970 1.9970 sum 3.9940 16 C MulP 1.9971 1.9971 sum 3.9942 17 C MulP 2.0029 2.0029 sum 4.0058 18 C MulP 1.9976 1.9976 sum 3.9953 19 C MulP 2.0014 2.0014 sum 4.0028 20 C MulP 2.0007 2.0007 sum 4.0015 .......... ...... Sum of MulP: up = 120.00000 down = 120.00000 total= 240.00000 ideal(neutral)= 240.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.040000000000 Uele = -144.322755142202 dUele = 0.000000065368 NormRD = 0.000000210597 Criterion = 0.000000001000 ******************* MD= 1 SCF=23 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.0027 2.0027 sum 4.0053 2 C MulP 1.9966 1.9966 sum 3.9931 3 C MulP 2.0011 2.0011 sum 4.0021 4 C MulP 2.0007 2.0007 sum 4.0015 5 C MulP 1.9967 1.9967 sum 3.9934 6 C MulP 2.0012 2.0012 sum 4.0023 7 C MulP 1.9975 1.9975 sum 3.9949 8 C MulP 2.0038 2.0038 sum 4.0076 9 C MulP 1.9974 1.9974 sum 3.9948 10 C MulP 2.0006 2.0006 sum 4.0013 11 C MulP 2.0033 2.0033 sum 4.0067 12 C MulP 1.9976 1.9976 sum 3.9953 13 C MulP 2.0013 2.0013 sum 4.0026 14 C MulP 2.0014 2.0014 sum 4.0027 15 C MulP 1.9970 1.9970 sum 3.9940 16 C MulP 1.9971 1.9971 sum 3.9942 17 C MulP 2.0029 2.0029 sum 4.0058 18 C MulP 1.9976 1.9976 sum 3.9953 19 C MulP 2.0014 2.0014 sum 4.0028 20 C MulP 2.0007 2.0007 sum 4.0015 .......... ...... Sum of MulP: up = 120.00000 down = 120.00000 total= 240.00000 ideal(neutral)= 240.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.040000000000 Uele = -144.322755096205 dUele = 0.000000045997 NormRD = 0.000000059681 Criterion = 0.000000001000 ******************* MD= 1 SCF=24 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.0027 2.0027 sum 4.0053 2 C MulP 1.9966 1.9966 sum 3.9931 3 C MulP 2.0011 2.0011 sum 4.0021 4 C MulP 2.0007 2.0007 sum 4.0015 5 C MulP 1.9967 1.9967 sum 3.9934 6 C MulP 2.0012 2.0012 sum 4.0023 7 C MulP 1.9975 1.9975 sum 3.9949 8 C MulP 2.0038 2.0038 sum 4.0076 9 C MulP 1.9974 1.9974 sum 3.9948 10 C MulP 2.0006 2.0006 sum 4.0013 11 C MulP 2.0033 2.0033 sum 4.0067 12 C MulP 1.9976 1.9976 sum 3.9953 13 C MulP 2.0013 2.0013 sum 4.0026 14 C MulP 2.0014 2.0014 sum 4.0027 15 C MulP 1.9970 1.9970 sum 3.9940 16 C MulP 1.9971 1.9971 sum 3.9942 17 C MulP 2.0029 2.0029 sum 4.0058 18 C MulP 1.9976 1.9976 sum 3.9953 19 C MulP 2.0014 2.0014 sum 4.0028 20 C MulP 2.0007 2.0007 sum 4.0015 .......... ...... Sum of MulP: up = 120.00000 down = 120.00000 total= 240.00000 ideal(neutral)= 240.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.040000000000 Uele = -144.322755077470 dUele = 0.000000018735 NormRD = 0.000000019168 Criterion = 0.000000001000 ******************* MD= 1 SCF=25 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.0027 2.0027 sum 4.0053 2 C MulP 1.9966 1.9966 sum 3.9931 3 C MulP 2.0011 2.0011 sum 4.0021 4 C MulP 2.0007 2.0007 sum 4.0015 5 C MulP 1.9967 1.9967 sum 3.9934 6 C MulP 2.0012 2.0012 sum 4.0023 7 C MulP 1.9975 1.9975 sum 3.9949 8 C MulP 2.0038 2.0038 sum 4.0076 9 C MulP 1.9974 1.9974 sum 3.9948 10 C MulP 2.0006 2.0006 sum 4.0013 11 C MulP 2.0033 2.0033 sum 4.0067 12 C MulP 1.9976 1.9976 sum 3.9953 13 C MulP 2.0013 2.0013 sum 4.0026 14 C MulP 2.0014 2.0014 sum 4.0027 15 C MulP 1.9970 1.9970 sum 3.9940 16 C MulP 1.9971 1.9971 sum 3.9942 17 C MulP 2.0029 2.0029 sum 4.0058 18 C MulP 1.9976 1.9976 sum 3.9953 19 C MulP 2.0014 2.0014 sum 4.0028 20 C MulP 2.0007 2.0007 sum 4.0015 .......... ...... Sum of MulP: up = 120.00000 down = 120.00000 total= 240.00000 ideal(neutral)= 240.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.040000000000 Uele = -144.322755065231 dUele = 0.000000012239 NormRD = 0.000000011297 Criterion = 0.000000001000 ******************* MD= 1 SCF=26 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.0027 2.0027 sum 4.0053 2 C MulP 1.9966 1.9966 sum 3.9931 3 C MulP 2.0011 2.0011 sum 4.0021 4 C MulP 2.0007 2.0007 sum 4.0015 5 C MulP 1.9967 1.9967 sum 3.9934 6 C MulP 2.0012 2.0012 sum 4.0023 7 C MulP 1.9975 1.9975 sum 3.9949 8 C MulP 2.0038 2.0038 sum 4.0076 9 C MulP 1.9974 1.9974 sum 3.9948 10 C MulP 2.0006 2.0006 sum 4.0013 11 C MulP 2.0033 2.0033 sum 4.0067 12 C MulP 1.9976 1.9976 sum 3.9953 13 C MulP 2.0013 2.0013 sum 4.0026 14 C MulP 2.0014 2.0014 sum 4.0027 15 C MulP 1.9970 1.9970 sum 3.9940 16 C MulP 1.9971 1.9971 sum 3.9942 17 C MulP 2.0029 2.0029 sum 4.0058 18 C MulP 1.9976 1.9976 sum 3.9953 19 C MulP 2.0014 2.0014 sum 4.0028 20 C MulP 2.0007 2.0007 sum 4.0015 .......... ...... Sum of MulP: up = 120.00000 down = 120.00000 total= 240.00000 ideal(neutral)= 240.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.040000000000 Uele = -144.322755062613 dUele = 0.000000002618 NormRD = 0.000000003473 Criterion = 0.000000001000 ******************* MD= 1 SCF=27 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.0027 2.0027 sum 4.0053 2 C MulP 1.9966 1.9966 sum 3.9931 3 C MulP 2.0011 2.0011 sum 4.0021 4 C MulP 2.0007 2.0007 sum 4.0015 5 C MulP 1.9967 1.9967 sum 3.9934 6 C MulP 2.0012 2.0012 sum 4.0023 7 C MulP 1.9975 1.9975 sum 3.9949 8 C MulP 2.0038 2.0038 sum 4.0076 9 C MulP 1.9974 1.9974 sum 3.9948 10 C MulP 2.0006 2.0006 sum 4.0013 11 C MulP 2.0033 2.0033 sum 4.0067 12 C MulP 1.9976 1.9976 sum 3.9953 13 C MulP 2.0013 2.0013 sum 4.0026 14 C MulP 2.0014 2.0014 sum 4.0027 15 C MulP 1.9970 1.9970 sum 3.9940 16 C MulP 1.9971 1.9971 sum 3.9942 17 C MulP 2.0029 2.0029 sum 4.0058 18 C MulP 1.9976 1.9976 sum 3.9953 19 C MulP 2.0014 2.0014 sum 4.0028 20 C MulP 2.0007 2.0007 sum 4.0015 .......... ...... Sum of MulP: up = 120.00000 down = 120.00000 total= 240.00000 ideal(neutral)= 240.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.040000000000 Uele = -144.322755062205 dUele = 0.000000000408 NormRD = 0.000000001683 Criterion = 0.000000001000 Force calculation Force calculation #1 Force calculation #2 Force calculation #3 Force calculation #4 Force calculation #5 Total Energy Force calculation #6 Force calculation #7 ******************************************************* Dipole moment (Debye) ******************************************************* Absolute D 0.00717797 Dx Dy Dz Total -0.00474383 0.00093405 0.00530537 Core -3993.44915033 29.99487369 -805.64591100 Electron 3993.44440650 -29.99393964 805.65121637 Back ground 0.00000000 -0.00000000 0.00000000 ******************************************************* Total Energy (Hartree) at MD = 1 ******************************************************* Uele = -144.322755062205 Ukin = 219.148217549971 UH0 = -2843.055056298982 UH1 = 4.224145799981 Una = -152.295155346218 Unl = -22.485311765416 Uxc0 = -54.793347615046 Uxc1 = -54.793347615046 Ucore = 2560.202650328739 Uhub = 0.000000000000 Ucs = 0.000000000000 Uzs = 0.000000000000 Uzo = 0.000000000000 Uef = 0.000000000000 UvdW = 0.000000000000 Utot = -343.847204962017 Note: Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW Uele: band energy Ukin: kinetic energy UH0: electric part of screened Coulomb energy UH1: difference electron-electron Coulomb energy Una: neutral atom potential energy Unl: non-local potential energy Uxc0: exchange-correlation energy for alpha spin Uxc1: exchange-correlation energy for beta spin Ucore: core-core Coulomb energy Uhub: LDA+U energy Ucs: constraint energy for spin orientation Uzs: Zeeman term for spin magnetic moment Uzo: Zeeman term for orbital magnetic moment Uef: electric energy by electric field UvdW: semi-empirical vdW energy (see also PRB 72, 045121(2005) for the energy contributions) ******************************************************* Computational times (s) at MD = 1 ******************************************************* DFT in total = 249.32470 Set_OLP_Kin = 7.22941 Set_Nonlocal = 23.35055 Set_ProExpn_VNA = 15.07501 Set_Hamiltonian = 12.43063 Poisson = 1.38653 diagonalization = 61.96802 Mixing_DM = 12.91599 Force = 9.23408 Total_Energy = 90.56158 Set_Aden_Grid = 0.62906 Set_Orbitals_Grid = 0.66641 Set_Density_Grid = 11.01023 RestartFileDFT = 0.02253 Mulliken_Charge = 0.01319 FFT(2D)_Density = 1.46727 ******************************************************* MD or geometry opt. at MD = 1 ******************************************************* outputting data on grids to files... *********************************************************** *********************************************************** Computational Time (second) *********************************************************** *********************************************************** Min_ID Min_Time Max_ID Max_Time Total Computational Time = 0 258.858 0 258.858 readfile = 0 4.157 0 4.157 truncation = 0 0.000 0 0.000 MD_pac = 0 0.000 0 0.000 OutData = 0 1.309 0 1.309 DFT = 0 249.325 0 249.325 *** In DFT *** Set_OLP_Kin = 0 7.229 0 7.229 Set_Nonlocal = 0 23.351 0 23.351 Set_ProExpn_VNA = 0 15.075 0 15.075 Set_Hamiltonian = 0 12.431 0 12.431 Poisson = 0 1.387 0 1.387 Diagonalization = 0 61.968 0 61.968 Mixing_DM = 0 12.916 0 12.916 Force = 0 9.234 0 9.234 Total_Energy = 0 90.562 0 90.562 Set_Aden_Grid = 0 0.629 0 0.629 Set_Orbitals_Grid = 0 0.666 0 0.666 Set_Density_Grid = 0 11.010 0 11.010 RestartFileDFT = 0 0.023 0 0.023 Mulliken_Charge = 0 0.013 0 0.013 FFT(2D)_Density = 0 1.467 0 1.467 Others = 0 1.364 0 1.364 The calculation was normally finished. ******************************************************* ******************************************************* Welcome to OpenMX Ver. 3.8.5 Copyright (C), 2002-2009, T.Ozaki OpenMX comes with ABSOLUTELY NO WARRANTY. This is free software, and you are welcome to redistribute it under the constitution of the GNU-GPL. ******************************************************* ******************************************************* ******************************************************* read the input file and initializing ******************************************************* p= 0 l= 0 Primitive= 2 Contracted= 1 p= 0 l= 1 Primitive= 2 Contracted= 1 p= 0 l= 2 Primitive= 0 Contracted= 0 p= 0 l= 3 Primitive= 0 Contracted= 0 p= 0 l= 4 Primitive= 0 Contracted= 0 p= 1 l= 0 Primitive= 2 Contracted= 1 p= 1 l= 1 Primitive= 2 Contracted= 1 p= 1 l= 2 Primitive= 0 Contracted= 0 p= 1 l= 3 Primitive= 0 Contracted= 0 p= 1 l= 4 Primitive= 0 Contracted= 0 automatically determied UnitCell(Ang.) from atomic positions and Rc of PAOs (margin= 10.00%) 8.745140 0.000000 0.000000 0.000000 6.985140 0.000000 0.000000 0.000000 6.985140 widened unit cell to fit energy cutoff (Ang.) A = 9.501715 0.000000 0.000000 (70) B = 0.000000 7.329894 0.000000 (54) C = 0.000000 0.000000 7.329894 (54) Your input file was normally read. The system includes 2 species and 2 atoms. ******************************************************* PAO and VPS ******************************************************* PAOs of species O were normally found. PAOs of species C were normally found. VPSs of species O were normally found. O_PBE13.vps is j-dependent. In case of scf.SpinOrbit.Coupling=off, j-dependent pseudo potentials are averaged by j-degeneracy, which corresponds to a scalar relativistic treatment. VPSs of species C were normally found. C_PBE13.vps is j-dependent. In case of scf.SpinOrbit.Coupling=off, j-dependent pseudo potentials are averaged by j-degeneracy, which corresponds to a scalar relativistic treatment. ******************************************************* Fourier transform of PAO and projectors of VNL ******************************************************* Fourier transform of pseudo atomic orbitals Fourier transform of non-local projectors Fourier transform of VNA separable projectors Fourier transform of VNA potentials Fourier transform of product of PAOs ******************************************************* Allocation of atoms to proccesors at MD_iter= 1 ******************************************************* proc = 0 # of atoms= 2 estimated weight= 2.00000 ******************************************************* Analysis of neighbors and setting of grids ******************************************************* TFNAN= 2 Average FNAN= 1.00000 TSNAN= 0 Average SNAN= 0.00000 CpyCell= 1 ct_AN= 1 FNAN SNAN 1 0 CpyCell= 1 ct_AN= 2 FNAN SNAN 1 0 TFNAN= 2 Average FNAN= 1.00000 TSNAN= 0 Average SNAN= 0.00000 CpyCell= 2 ct_AN= 1 FNAN SNAN 1 0 CpyCell= 2 ct_AN= 2 FNAN SNAN 1 0 TFNAN= 2 Average FNAN= 1.00000 TSNAN= 0 Average SNAN= 0.00000 CpyCell= 2 ct_AN= 1 FNAN SNAN 1 0 CpyCell= 2 ct_AN= 2 FNAN SNAN 1 0 The system is molecule. lattice vectors (bohr) A = 17.955637770240, 0.000000000000, 0.000000000000 B = 0.000000000000, 13.851491994185, 0.000000000000 C = 0.000000000000, 0.000000000000, 13.851491994185 reciprocal lattice vectors (bohr^-1) RA = 0.349928272534, 0.000000000000, 0.000000000000 RB = 0.000000000000, 0.453610723655, 0.000000000000 RC = 0.000000000000, 0.000000000000, 0.453610723655 Grid_Origin -7.337783538755 -6.797491441591 -6.797491441591 Cell_Volume = 3445.037441039801 (Bohr^3) GridVol = 0.016877510489 (Bohr^3) Grid_Origin -7.337783538755 -6.797491441591 -6.797491441591 Cell_Volume = 3445.037441039801 (Bohr^3) GridVol = 0.016877510489 (Bohr^3) Info. of cutoff energy and num. of grids lattice vectors (bohr) A = 17.955637770240, 0.000000000000, 0.000000000000 B = 0.000000000000, 13.851491994185, 0.000000000000 C = 0.000000000000, 0.000000000000, 13.851491994185 reciprocal lattice vectors (bohr^-1) RA = 0.349928272534, 0.000000000000, 0.000000000000 RB = 0.000000000000, 0.453610723655, 0.000000000000 RC = 0.000000000000, 0.000000000000, 0.453610723655 Required cutoff energy (Ryd) for 3D-grids = 150.0000 Used cutoff energy (Ryd) for 3D-grids = 150.0010, 150.0010, 150.0010 Num. of grids of a-, b-, and c-axes = 70, 54, 54 Grid_Origin -7.337783538755 -6.797491441591 -6.797491441591 Cell_Volume = 3445.037441039801 (Bohr^3) GridVol = 0.016877510489 (Bohr^3) Cell vectors (bohr) of the grid cell (gtv) gtv_a = 0.256509111003, 0.000000000000, 0.000000000000 gtv_b = 0.000000000000, 0.256509111003, 0.000000000000 gtv_c = 0.000000000000, 0.000000000000, 0.256509111003 |gtv_a| = 0.256509111003 |gtv_b| = 0.256509111003 |gtv_c| = 0.256509111003 Num. of grids overlapping with atom 1 = 53508 Num. of grids overlapping with atom 2 = 53508 ******************************************************* Orbital optimization SCF calculation at MD = 1 ******************************************************* Calculation of the overlap matrix Calculation of the nonlocal matrix Calculation of the VNA projector matrix ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 1 G-SCF= 1 L-SCF= 1 Solving the eigenvalue problem... 1 O MulP 3.7519 3.7519 sum 7.5039 2 C MulP 1.2481 1.2481 sum 2.4961 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.010000000000 Uele = -4.628744758157 dUele = 1.000000000000 NormRD = 1.000000000000 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 1 G-SCF= 2 L-SCF= 2 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 1.0656 1.0656 sum 2.1311 2 C MulP 3.9344 3.9344 sum 7.8689 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001422209813 Uele = -5.398588554187 dUele = 0.769843796030 NormRD = 2.455872828571 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 1 G-SCF= 3 L-SCF= 3 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 1.0666 1.0666 sum 2.1331 2 C MulP 3.9334 3.9334 sum 7.8669 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.300000000000 Uele = -5.391402711831 dUele = 0.007185842356 NormRD = 2.450554261104 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 1 G-SCF= 4 L-SCF= 4 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.7618 3.7618 sum 7.5236 2 C MulP 1.2382 1.2382 sum 2.4764 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.300000000000 Uele = -5.490939750695 dUele = 0.099537038864 NormRD = 0.765622637988 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 1 G-SCF= 5 L-SCF= 5 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 2.1716 2.1716 sum 4.3432 2 C MulP 2.8284 2.8284 sum 5.6568 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.092019498060 Uele = -4.592684427396 dUele = 0.898255323299 NormRD = 1.151028685846 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 1 G-SCF= 6 L-SCF= 6 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1917 3.1917 sum 6.3834 2 C MulP 1.8083 1.8083 sum 3.6166 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.092019498060 Uele = -4.829014590365 dUele = 0.236330162969 NormRD = 0.534743702833 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 1 G-SCF= 7 L-SCF= 7 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1247 3.1247 sum 6.2494 2 C MulP 1.8753 1.8753 sum 3.7506 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.092019498060 Uele = -4.820328657643 dUele = 0.008685932722 NormRD = 0.511609255144 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 1 G-SCF= 8 L-SCF= 8 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.4597 3.4597 sum 6.9195 2 C MulP 1.5403 1.5403 sum 3.0805 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.092019498060 Uele = -5.137444944055 dUele = 0.317116286412 NormRD = 0.358991009569 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 1 G-SCF= 9 L-SCF= 9 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1568 3.1568 sum 6.3136 2 C MulP 1.8432 1.8432 sum 3.6864 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.092019498060 Uele = -5.008863340043 dUele = 0.128581604012 NormRD = 0.048594833483 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 1 G-SCF=10 L-SCF=10 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1195 3.1195 sum 6.2390 2 C MulP 1.8805 1.8805 sum 3.7610 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.092019498060 Uele = -5.001935581804 dUele = 0.006927758239 NormRD = 0.015460106900 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 1 G-SCF=11 L-SCF=11 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1269 3.1269 sum 6.2538 2 C MulP 1.8731 1.8731 sum 3.7462 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.092019498060 Uele = -5.006733134514 dUele = 0.004797552710 NormRD = 0.011196192434 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 1 G-SCF=12 L-SCF=12 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1233 3.1233 sum 6.2467 2 C MulP 1.8767 1.8767 sum 3.7533 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.092019498060 Uele = -5.006107452784 dUele = 0.000625681730 NormRD = 0.007354543280 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 1 G-SCF=13 L-SCF=13 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1174 3.1174 sum 6.2348 2 C MulP 1.8826 1.8826 sum 3.7652 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.092019498060 Uele = -5.005016651571 dUele = 0.001090801213 NormRD = 0.000804852042 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 1 G-SCF=14 L-SCF=14 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1167 3.1167 sum 6.2334 2 C MulP 1.8833 1.8833 sum 3.7666 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.092019498060 Uele = -5.004856068880 dUele = 0.000160582691 NormRD = 0.000065997238 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 1 G-SCF=15 L-SCF=15 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1166 3.1166 sum 6.2332 2 C MulP 1.8834 1.8834 sum 3.7668 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.092019498060 Uele = -5.004846545420 dUele = 0.000009523460 NormRD = 0.000001303508 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 1 G-SCF=16 L-SCF=16 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1166 3.1166 sum 6.2332 2 C MulP 1.8834 1.8834 sum 3.7668 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.092019498060 Uele = -5.004845906705 dUele = 0.000000638715 NormRD = 0.000000785962 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 1 G-SCF=17 L-SCF=17 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1166 3.1166 sum 6.2332 2 C MulP 1.8834 1.8834 sum 3.7668 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.092019498060 Uele = -5.004846228260 dUele = 0.000000321555 NormRD = 0.000000011544 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 1 G-SCF=18 L-SCF=18 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1166 3.1166 sum 6.2332 2 C MulP 1.8834 1.8834 sum 3.7668 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.092019498060 Uele = -5.004846221392 dUele = 0.000000006868 NormRD = 0.000000008925 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 1 G-SCF=19 L-SCF=19 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1166 3.1166 sum 6.2332 2 C MulP 1.8834 1.8834 sum 3.7668 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.092019498060 Uele = -5.004846224181 dUele = 0.000000002789 NormRD = 0.000000000008 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 1 G-SCF=20 L-SCF=20 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1166 3.1166 sum 6.2332 2 C MulP 1.8834 1.8834 sum 3.7668 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Norm of derivatives = 0.113116622295 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -5.004846224178 dUele = 0.000000000002 NormRD = 0.000000000000 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 2 G-SCF=21 L-SCF= 1 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1411 3.1411 sum 6.2821 2 C MulP 1.8589 1.8589 sum 3.7179 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -4.976104157436 dUele = 0.028742066743 NormRD = 0.024654666173 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 2 G-SCF=22 L-SCF= 2 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 2.8949 2.8949 sum 5.7899 2 C MulP 2.1051 2.1051 sum 4.2101 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -4.895774568497 dUele = 0.080329588938 NormRD = 0.239201184233 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 2 G-SCF=23 L-SCF= 3 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 2.8977 2.8977 sum 5.7954 2 C MulP 2.1023 2.1023 sum 4.2046 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.042909742324 Uele = -4.896477176520 dUele = 0.000702608023 NormRD = 0.236397493502 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 2 G-SCF=24 L-SCF= 4 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.0092 3.0092 sum 6.0184 2 C MulP 1.9908 1.9908 sum 3.9816 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.057918857519 Uele = -4.927868130049 dUele = 0.031390953529 NormRD = 0.120340114280 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 2 G-SCF=25 L-SCF= 5 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.0785 3.0785 sum 6.1570 2 C MulP 1.9215 1.9215 sum 3.8430 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.067621038101 Uele = -4.950814482857 dUele = 0.022946352807 NormRD = 0.045583133837 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 2 G-SCF=26 L-SCF= 6 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1070 3.1070 sum 6.2139 2 C MulP 1.8930 1.8930 sum 3.7861 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.067621038101 Uele = -4.961200809932 dUele = 0.010386327075 NormRD = 0.014184764190 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 2 G-SCF=27 L-SCF= 7 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1153 3.1153 sum 6.2306 2 C MulP 1.8847 1.8847 sum 3.7694 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.067621038101 Uele = -4.964384632873 dUele = 0.003183822941 NormRD = 0.004994465752 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 2 G-SCF=28 L-SCF= 8 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1144 3.1144 sum 6.2288 2 C MulP 1.8856 1.8856 sum 3.7712 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.067621038101 Uele = -4.964694802772 dUele = 0.000310169899 NormRD = 0.005196439963 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 2 G-SCF=29 L-SCF= 9 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1187 3.1187 sum 6.2373 2 C MulP 1.8813 1.8813 sum 3.7627 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.067621038101 Uele = -4.966248073670 dUele = 0.001553270898 NormRD = 0.000422843777 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 2 G-SCF=30 L-SCF=10 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1190 3.1190 sum 6.2380 2 C MulP 1.8810 1.8810 sum 3.7620 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.067621038101 Uele = -4.966396914661 dUele = 0.000148840991 NormRD = 0.000025667861 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 2 G-SCF=31 L-SCF=11 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1190 3.1190 sum 6.2381 2 C MulP 1.8810 1.8810 sum 3.7619 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.067621038101 Uele = -4.966403518519 dUele = 0.000006603858 NormRD = 0.000000470509 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 2 G-SCF=32 L-SCF=12 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1190 3.1190 sum 6.2381 2 C MulP 1.8810 1.8810 sum 3.7619 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.067621038101 Uele = -4.966403396937 dUele = 0.000000121582 NormRD = 0.000000051464 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 2 G-SCF=33 L-SCF=13 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1190 3.1190 sum 6.2381 2 C MulP 1.8810 1.8810 sum 3.7619 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.067621038101 Uele = -4.966403407336 dUele = 0.000000010399 NormRD = 0.000000000773 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 2 G-SCF=34 L-SCF=14 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1190 3.1190 sum 6.2381 2 C MulP 1.8810 1.8810 sum 3.7619 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Norm of derivatives = 0.080573572700 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -4.966403407513 dUele = 0.000000000177 NormRD = 0.000000000030 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 3 G-SCF=35 L-SCF= 1 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1497 3.1497 sum 6.2993 2 C MulP 1.8503 1.8503 sum 3.7007 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -4.933238221687 dUele = 0.033165185827 NormRD = 0.030946448634 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 3 G-SCF=36 L-SCF= 2 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 2.8372 2.8372 sum 5.6744 2 C MulP 2.1628 2.1628 sum 4.3256 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -4.836423070362 dUele = 0.096815151324 NormRD = 0.301229913902 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 3 G-SCF=37 L-SCF= 3 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 2.8408 2.8408 sum 5.6816 2 C MulP 2.1592 2.1592 sum 4.3184 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.041953435711 Uele = -4.837260398398 dUele = 0.000837328036 NormRD = 0.297618211413 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 3 G-SCF=38 L-SCF= 4 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 2.9831 2.9831 sum 5.9662 2 C MulP 2.0169 2.0169 sum 4.0338 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.056673460310 Uele = -4.874504688924 dUele = 0.037244290525 NormRD = 0.151678458110 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 3 G-SCF=39 L-SCF= 5 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.0702 3.0702 sum 6.1404 2 C MulP 1.9298 1.9298 sum 3.8596 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.066578228624 Uele = -4.902352965227 dUele = 0.027848276304 NormRD = 0.058503243919 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 3 G-SCF=40 L-SCF= 6 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1062 3.1062 sum 6.2125 2 C MulP 1.8938 1.8938 sum 3.7875 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.066578228624 Uele = -4.915356282683 dUele = 0.013003317455 NormRD = 0.018854016511 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 3 G-SCF=41 L-SCF= 7 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1170 3.1170 sum 6.2340 2 C MulP 1.8830 1.8830 sum 3.7660 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.066578228624 Uele = -4.919472445063 dUele = 0.004116162380 NormRD = 0.006965563842 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 3 G-SCF=42 L-SCF= 8 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1150 3.1150 sum 6.2301 2 C MulP 1.8850 1.8850 sum 3.7699 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.066578228624 Uele = -4.919547762126 dUele = 0.000075317064 NormRD = 0.007970238075 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 3 G-SCF=43 L-SCF= 9 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1219 3.1219 sum 6.2437 2 C MulP 1.8781 1.8781 sum 3.7563 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.066578228624 Uele = -4.922086861958 dUele = 0.002539099832 NormRD = 0.000361807999 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 3 G-SCF=44 L-SCF=10 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1221 3.1221 sum 6.2443 2 C MulP 1.8779 1.8779 sum 3.7557 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.066578228624 Uele = -4.922206755885 dUele = 0.000119893927 NormRD = 0.000039582286 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 3 G-SCF=45 L-SCF=11 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1222 3.1222 sum 6.2444 2 C MulP 1.8778 1.8778 sum 3.7556 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.066578228624 Uele = -4.922216149138 dUele = 0.000009393253 NormRD = 0.000001088932 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 3 G-SCF=46 L-SCF=12 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1222 3.1222 sum 6.2444 2 C MulP 1.8778 1.8778 sum 3.7556 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.066578228624 Uele = -4.922215951066 dUele = 0.000000198073 NormRD = 0.000000070036 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 3 G-SCF=47 L-SCF=13 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1222 3.1222 sum 6.2444 2 C MulP 1.8778 1.8778 sum 3.7556 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.066578228624 Uele = -4.922215968169 dUele = 0.000000017104 NormRD = 0.000000001136 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 3 G-SCF=48 L-SCF=14 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1222 3.1222 sum 6.2444 2 C MulP 1.8778 1.8778 sum 3.7556 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Norm of derivatives = 0.050314053234 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -4.922215967940 dUele = 0.000000000230 NormRD = 0.000000000041 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 4 G-SCF=49 L-SCF= 1 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1484 3.1484 sum 6.2968 2 C MulP 1.8516 1.8516 sum 3.7032 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -4.896980436797 dUele = 0.025235531143 NormRD = 0.026522620777 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 4 G-SCF=50 L-SCF= 2 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 2.8870 2.8870 sum 5.7741 2 C MulP 2.1130 2.1130 sum 4.2259 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -4.814452772522 dUele = 0.082527664274 NormRD = 0.253736066288 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 4 G-SCF=51 L-SCF= 3 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 2.8900 2.8900 sum 5.7799 2 C MulP 2.1100 2.1100 sum 4.2201 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.042883161542 Uele = -4.815185863092 dUele = 0.000733090569 NormRD = 0.250760156993 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 4 G-SCF=52 L-SCF= 4 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.0084 3.0084 sum 6.0167 2 C MulP 1.9916 1.9916 sum 3.9833 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.057922364968 Uele = -4.848059306295 dUele = 0.032873443203 NormRD = 0.127775564140 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 4 G-SCF=53 L-SCF= 5 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.0816 3.0816 sum 6.1633 2 C MulP 1.9184 1.9184 sum 3.8367 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.067772450166 Uele = -4.872238464433 dUele = 0.024179158138 NormRD = 0.048712588420 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 4 G-SCF=54 L-SCF= 6 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1119 3.1119 sum 6.2238 2 C MulP 1.8881 1.8881 sum 3.7762 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.067772450166 Uele = -4.883289787034 dUele = 0.011051322601 NormRD = 0.015307730209 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 4 G-SCF=55 L-SCF= 7 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1208 3.1208 sum 6.2416 2 C MulP 1.8792 1.8792 sum 3.7584 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.067772450166 Uele = -4.886705191083 dUele = 0.003415404049 NormRD = 0.005426341682 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 4 G-SCF=56 L-SCF= 8 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1199 3.1199 sum 6.2398 2 C MulP 1.8801 1.8801 sum 3.7602 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.067772450166 Uele = -4.886865748929 dUele = 0.000160557846 NormRD = 0.005610294402 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 4 G-SCF=57 L-SCF= 9 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1248 3.1248 sum 6.2495 2 C MulP 1.8752 1.8752 sum 3.7505 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.067772450166 Uele = -4.888722219779 dUele = 0.001856470849 NormRD = 0.000161980860 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 4 G-SCF=58 L-SCF=10 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1249 3.1249 sum 6.2498 2 C MulP 1.8751 1.8751 sum 3.7502 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.067772450166 Uele = -4.888774204124 dUele = 0.000051984346 NormRD = 0.000007232300 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 4 G-SCF=59 L-SCF=11 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1249 3.1249 sum 6.2499 2 C MulP 1.8751 1.8751 sum 3.7501 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.067772450166 Uele = -4.888774880842 dUele = 0.000000676718 NormRD = 0.000000722968 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 4 G-SCF=60 L-SCF=12 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1249 3.1249 sum 6.2499 2 C MulP 1.8751 1.8751 sum 3.7501 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.067772450166 Uele = -4.888774683466 dUele = 0.000000197376 NormRD = 0.000000061425 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 4 G-SCF=61 L-SCF=13 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1249 3.1249 sum 6.2499 2 C MulP 1.8751 1.8751 sum 3.7501 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.067772450166 Uele = -4.888774691044 dUele = 0.000000007578 NormRD = 0.000000000649 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 4 G-SCF=62 L-SCF=14 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1249 3.1249 sum 6.2499 2 C MulP 1.8751 1.8751 sum 3.7501 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Norm of derivatives = 0.032047053955 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -4.888774690946 dUele = 0.000000000098 NormRD = 0.000000000004 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 5 G-SCF=63 L-SCF= 1 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1469 3.1469 sum 6.2937 2 C MulP 1.8531 1.8531 sum 3.7063 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -4.869490135021 dUele = 0.019284555925 NormRD = 0.022247753326 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 5 G-SCF=64 L-SCF= 2 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 2.9327 2.9327 sum 5.8654 2 C MulP 2.0673 2.0673 sum 4.1346 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -4.800414736319 dUele = 0.069075398703 NormRD = 0.209354182328 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 5 G-SCF=65 L-SCF= 3 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 2.9350 2.9350 sum 5.8701 2 C MulP 2.0650 2.0650 sum 4.1299 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.043913073966 Uele = -4.801040378487 dUele = 0.000625642168 NormRD = 0.206956720737 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 5 G-SCF=66 L-SCF= 4 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.0317 3.0317 sum 6.0633 2 C MulP 1.9683 1.9683 sum 3.9367 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.059255390862 Uele = -4.829434672224 dUele = 0.028394293736 NormRD = 0.105307929772 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 5 G-SCF=67 L-SCF= 5 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.0921 3.0921 sum 6.1842 2 C MulP 1.9079 1.9079 sum 3.8158 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.068998646253 Uele = -4.849981227410 dUele = 0.020546555186 NormRD = 0.039572440371 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 5 G-SCF=68 L-SCF= 6 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1169 3.1169 sum 6.2338 2 C MulP 1.8831 1.8831 sum 3.7662 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.068998646253 Uele = -4.859145965960 dUele = 0.009164738550 NormRD = 0.012098820268 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 5 G-SCF=69 L-SCF= 7 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1241 3.1241 sum 6.2481 2 C MulP 1.8759 1.8759 sum 3.7519 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.068998646253 Uele = -4.861904451759 dUele = 0.002758485799 NormRD = 0.004110555101 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 5 G-SCF=70 L-SCF= 8 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1239 3.1239 sum 6.2478 2 C MulP 1.8761 1.8761 sum 3.7522 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.068998646253 Uele = -4.862107689171 dUele = 0.000203237413 NormRD = 0.003789950815 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 5 G-SCF=71 L-SCF= 9 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1271 3.1271 sum 6.2543 2 C MulP 1.8729 1.8729 sum 3.7457 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.068998646253 Uele = -4.863387842947 dUele = 0.001280153775 NormRD = 0.000118638889 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 5 G-SCF=72 L-SCF=10 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1272 3.1272 sum 6.2545 2 C MulP 1.8728 1.8728 sum 3.7455 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.068998646253 Uele = -4.863413053808 dUele = 0.000025210862 NormRD = 0.000021271834 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 5 G-SCF=73 L-SCF=11 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1273 3.1273 sum 6.2545 2 C MulP 1.8727 1.8727 sum 3.7455 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.068998646253 Uele = -4.863419765700 dUele = 0.000006711892 NormRD = 0.000000496397 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 5 G-SCF=74 L-SCF=12 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1273 3.1273 sum 6.2545 2 C MulP 1.8727 1.8727 sum 3.7455 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.068998646253 Uele = -4.863419598389 dUele = 0.000000167310 NormRD = 0.000000047330 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 5 G-SCF=75 L-SCF=13 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1273 3.1273 sum 6.2545 2 C MulP 1.8727 1.8727 sum 3.7455 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.068998646253 Uele = -4.863419602135 dUele = 0.000000003746 NormRD = 0.000000000275 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 5 G-SCF=76 L-SCF=14 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1273 3.1273 sum 6.2545 2 C MulP 1.8727 1.8727 sum 3.7455 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Norm of derivatives = 0.020751408221 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -4.863419601998 dUele = 0.000000000137 NormRD = 0.000000000010 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 6 G-SCF=77 L-SCF= 1 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1455 3.1455 sum 6.2909 2 C MulP 1.8545 1.8545 sum 3.7091 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -4.848494445854 dUele = 0.014925156144 NormRD = 0.018486391031 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 6 G-SCF=78 L-SCF= 2 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 2.9712 2.9712 sum 5.9424 2 C MulP 2.0288 2.0288 sum 4.0576 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -4.791169295113 dUele = 0.057325150740 NormRD = 0.171392596422 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 6 G-SCF=79 L-SCF= 3 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 2.9730 2.9730 sum 5.9461 2 C MulP 2.0270 2.0270 sum 4.0539 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.044928402878 Uele = -4.791695555968 dUele = 0.000526260855 NormRD = 0.169474466159 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 6 G-SCF=80 L-SCF= 4 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.0514 3.0514 sum 6.1029 2 C MulP 1.9486 1.9486 sum 3.8971 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.060535881312 Uele = -4.815908099528 dUele = 0.024212543560 NormRD = 0.086052642583 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 6 G-SCF=81 L-SCF= 5 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1009 3.1009 sum 6.2019 2 C MulP 1.8991 1.8991 sum 3.7981 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.070144854234 Uele = -4.833172981322 dUele = 0.017264881794 NormRD = 0.031849659067 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 6 G-SCF=82 L-SCF= 6 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1210 3.1210 sum 6.2421 2 C MulP 1.8790 1.8790 sum 3.7579 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.070144854234 Uele = -4.840688793587 dUele = 0.007515812264 NormRD = 0.009479351144 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 6 G-SCF=83 L-SCF= 7 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1268 3.1268 sum 6.2535 2 C MulP 1.8732 1.8732 sum 3.7465 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.070144854234 Uele = -4.842892725240 dUele = 0.002203931653 NormRD = 0.003093977405 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 6 G-SCF=84 L-SCF= 8 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1270 3.1270 sum 6.2540 2 C MulP 1.8730 1.8730 sum 3.7460 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.070144854234 Uele = -4.843103847992 dUele = 0.000211122752 NormRD = 0.002515058954 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 6 G-SCF=85 L-SCF= 9 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1291 3.1291 sum 6.2581 2 C MulP 1.8709 1.8709 sum 3.7419 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.070144854234 Uele = -4.843945889985 dUele = 0.000842041993 NormRD = 0.000163969950 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 6 G-SCF=86 L-SCF=10 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1292 3.1292 sum 6.2584 2 C MulP 1.8708 1.8708 sum 3.7416 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.070144854234 Uele = -4.843986663485 dUele = 0.000040773500 NormRD = 0.000015734396 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 6 G-SCF=87 L-SCF=11 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1292 3.1292 sum 6.2584 2 C MulP 1.8708 1.8708 sum 3.7416 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.070144854234 Uele = -4.843991606200 dUele = 0.000004942715 NormRD = 0.000000334003 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 6 G-SCF=88 L-SCF=12 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1292 3.1292 sum 6.2584 2 C MulP 1.8708 1.8708 sum 3.7416 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.070144854234 Uele = -4.843991472670 dUele = 0.000000133530 NormRD = 0.000000032786 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 6 G-SCF=89 L-SCF=13 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1292 3.1292 sum 6.2584 2 C MulP 1.8708 1.8708 sum 3.7416 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.070144854234 Uele = -4.843991474673 dUele = 0.000000002003 NormRD = 0.000000000415 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 6 G-SCF=90 L-SCF=14 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1292 3.1292 sum 6.2584 2 C MulP 1.8708 1.8708 sum 3.7416 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.070144854234 Uele = -4.843991474531 dUele = 0.000000000142 NormRD = 0.000000000006 Criterion = 0.000000001000 Force calculation Force calculation #1 Force calculation #2 Force calculation #3 Force calculation #4 Force calculation #5 Total Energy Force calculation #6 Force calculation #7 ******************************************************* Dipole moment (Debye) ******************************************************* Absolute D 1.13402503 Dx Dy Dz Total 1.13402503 0.00000000 0.00000000 Core 30.74052351 0.00000000 0.00000000 Electron -29.60649848 0.00000000 0.00000000 Back ground -0.00000000 0.00000000 0.00000000 ******************************************************* Total Energy (Hartree) at MD = 1 ******************************************************* Uele = -4.843991474531 Ukin = 14.063275510979 UH0 = -26.457650043134 UH1 = 0.098736840670 Una = -15.440896576666 Unl = 3.273791626418 Uxc0 = -2.674541995206 Uxc1 = -2.674541995206 Ucore = 7.937658735000 Uhub = 0.000000000000 Ucs = 0.000000000000 Uzs = 0.000000000000 Uzo = 0.000000000000 Uef = 0.000000000000 UvdW = 0.000000000000 Utot = -21.874167897146 Note: Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW Uele: band energy Ukin: kinetic energy UH0: electric part of screened Coulomb energy UH1: difference electron-electron Coulomb energy Una: neutral atom potential energy Unl: non-local potential energy Uxc0: exchange-correlation energy for alpha spin Uxc1: exchange-correlation energy for beta spin Ucore: core-core Coulomb energy Uhub: LDA+U energy Ucs: constraint energy for spin orientation Uzs: Zeeman term for spin magnetic moment Uzo: Zeeman term for orbital magnetic moment Uef: electric energy by electric field UvdW: semi-empirical vdW energy (see also PRB 72, 045121(2005) for the energy contributions) ******************************************************* Computational times (s) at MD = 1 ******************************************************* DFT in total = 23.97349 Set_OLP_Kin = 0.13218 Set_Nonlocal = 0.08126 Set_ProExpn_VNA = 0.20567 Set_Hamiltonian = 18.55093 Poisson = 3.00403 diagonalization = 0.03419 Mixing_DM = 0.00323 Force = 0.29149 Total_Energy = 0.43565 Set_Aden_Grid = 0.04388 Set_Orbitals_Grid = 0.12652 Set_Density_Grid = 1.02972 RestartFileDFT = 0.00297 Mulliken_Charge = 0.00479 FFT(2D)_Density = 0.00000 ******************************************************* MD or geometry opt. at MD = 1 ******************************************************* SD_scaling= 1.259817324989 |Maximum force| (Hartree/Bohr) = 0.172437767437 Criterion (Hartree/Bohr) = 0.000100000000 atom= 1, XYZ(ang) Fxyz(a.u.)= 0.1054 0.0000 0.0000 -0.1718 -0.0000 -0.0000 atom= 2, XYZ(ang) Fxyz(a.u.)= 1.4942 0.0000 -0.0000 0.1724 -0.0000 0.0000 ******************************************************* Analysis of neighbors and setting of grids ******************************************************* ******************************************************* Allocation of atoms to proccesors at MD_iter= 2 ******************************************************* proc = 0 # of atoms= 2 estimated weight= 2.00000 TFNAN= 2 Average FNAN= 1.00000 TSNAN= 0 Average SNAN= 0.00000 CpyCell= 2 ct_AN= 1 FNAN SNAN 1 0 CpyCell= 2 ct_AN= 2 FNAN SNAN 1 0 Info. of cutoff energy and num. of grids lattice vectors (bohr) A = 17.955637770240, 0.000000000000, 0.000000000000 B = 0.000000000000, 13.851491994185, 0.000000000000 C = 0.000000000000, 0.000000000000, 13.851491994185 reciprocal lattice vectors (bohr^-1) RA = 0.349928272534, 0.000000000000, 0.000000000000 RB = 0.000000000000, 0.453610723655, 0.000000000000 RC = 0.000000000000, 0.000000000000, 0.453610723655 Required cutoff energy (Ryd) for 3D-grids = 150.0000 Used cutoff energy (Ryd) for 3D-grids = 150.0010, 150.0010, 150.0010 Num. of grids of a-, b-, and c-axes = 70, 54, 54 Cell_Volume = 3445.037441039801 (Bohr^3) GridVol = 0.016877510489 (Bohr^3) Cell vectors (bohr) of the grid cell (gtv) gtv_a = 0.256509111003, 0.000000000000, 0.000000000000 gtv_b = 0.000000000000, 0.256509111003, 0.000000000000 gtv_c = 0.000000000000, 0.000000000000, 0.256509111003 |gtv_a| = 0.256509111003 |gtv_b| = 0.256509111003 |gtv_c| = 0.256509111003 Num. of grids overlapping with atom 1 = 53500 Num. of grids overlapping with atom 2 = 53500 ******************************************************* SCF calculation at MD = 2 ******************************************************* Calculation of the overlap matrix Calculation of the nonlocal matrix Calculation of the VNA projector matrix ******************* MD= 2 SCF= 1 ******************* Found restart files Solving the eigenvalue problem... 1 O MulP 3.6525 3.6525 sum 7.3049 2 C MulP 1.3475 1.3475 sum 2.6951 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.300000000000 Uele = -4.856810346438 dUele = 1.000000000000 NormRD = 1.000000000000 Criterion = 0.000000001000 ******************* MD= 2 SCF= 2 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 1.2978 1.2978 sum 2.5956 2 C MulP 3.7022 3.7022 sum 7.4044 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.051260142041 Uele = -5.100921065904 dUele = 0.244110719466 NormRD = 2.202839160029 Criterion = 0.000000001000 ******************* MD= 2 SCF= 3 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 1.4363 1.4363 sum 2.8727 2 C MulP 3.5637 3.5637 sum 7.1273 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.216695890224 Uele = -4.982098064276 dUele = 0.118823001627 NormRD = 1.924740261535 Criterion = 0.000000001000 ******************* MD= 2 SCF= 4 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.3962 3.3962 sum 6.7924 2 C MulP 1.6038 1.6038 sum 3.2076 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.228412643405 Uele = -5.420741486580 dUele = 0.438643422304 NormRD = 0.435928940227 Criterion = 0.000000001000 ******************* MD= 2 SCF= 5 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.0559 3.0559 sum 6.1117 2 C MulP 1.9441 1.9441 sum 3.8883 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.300000000000 Uele = -5.171838634022 dUele = 0.248902852558 NormRD = 0.398035013756 Criterion = 0.000000001000 ******************* MD= 2 SCF= 6 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.2025 3.2025 sum 6.4049 2 C MulP 1.7975 1.7975 sum 3.5951 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.300000000000 Uele = -5.285908312150 dUele = 0.114069678128 NormRD = 0.223044642309 Criterion = 0.000000001000 ******************* MD= 2 SCF= 7 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.0740 3.0740 sum 6.1479 2 C MulP 1.9260 1.9260 sum 3.8521 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.300000000000 Uele = -5.223271155029 dUele = 0.062637157120 NormRD = 0.213148593337 Criterion = 0.000000001000 ******************* MD= 2 SCF= 8 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1638 3.1638 sum 6.3275 2 C MulP 1.8362 1.8362 sum 3.6725 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.300000000000 Uele = -5.299667840117 dUele = 0.076396685088 NormRD = 0.072747660233 Criterion = 0.000000001000 ******************* MD= 2 SCF= 9 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1171 3.1171 sum 6.2341 2 C MulP 1.8829 1.8829 sum 3.7659 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.300000000000 Uele = -5.295300530879 dUele = 0.004367309238 NormRD = 0.026072099143 Criterion = 0.000000001000 ******************* MD= 2 SCF=10 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1368 3.1368 sum 6.2737 2 C MulP 1.8632 1.8632 sum 3.7263 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.300000000000 Uele = -5.308054936162 dUele = 0.012754405282 NormRD = 0.000689270974 Criterion = 0.000000001000 ******************* MD= 2 SCF=11 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1372 3.1372 sum 6.2745 2 C MulP 1.8628 1.8628 sum 3.7255 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.300000000000 Uele = -5.308404336605 dUele = 0.000349400443 NormRD = 0.000036198762 Criterion = 0.000000001000 ******************* MD= 2 SCF=12 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1372 3.1372 sum 6.2745 2 C MulP 1.8628 1.8628 sum 3.7255 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.300000000000 Uele = -5.308405651832 dUele = 0.000001315227 NormRD = 0.000014163922 Criterion = 0.000000001000 ******************* MD= 2 SCF=13 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1372 3.1372 sum 6.2744 2 C MulP 1.8628 1.8628 sum 3.7256 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.300000000000 Uele = -5.308400959156 dUele = 0.000004692676 NormRD = 0.000000321010 Criterion = 0.000000001000 ******************* MD= 2 SCF=14 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1372 3.1372 sum 6.2744 2 C MulP 1.8628 1.8628 sum 3.7256 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.300000000000 Uele = -5.308401063464 dUele = 0.000000104308 NormRD = 0.000000008214 Criterion = 0.000000001000 ******************* MD= 2 SCF=15 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1372 3.1372 sum 6.2744 2 C MulP 1.8628 1.8628 sum 3.7256 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.300000000000 Uele = -5.308401059034 dUele = 0.000000004430 NormRD = 0.000000001305 Criterion = 0.000000001000 ******************* MD= 2 SCF=16 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1372 3.1372 sum 6.2744 2 C MulP 1.8628 1.8628 sum 3.7256 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.300000000000 Uele = -5.308401059728 dUele = 0.000000000694 NormRD = 0.000000000005 Criterion = 0.000000001000 Force calculation Force calculation #1 Force calculation #2 Force calculation #3 Force calculation #4 Force calculation #5 Total Energy Force calculation #6 Force calculation #7 ******************************************************* Dipole moment (Debye) ******************************************************* Absolute D 0.67610652 Dx Dy Dz Total 0.67610652 -0.00000000 0.00000000 Core 31.74584038 0.00000000 0.00000000 Electron -31.06973386 -0.00000000 0.00000000 Back ground -0.00000000 0.00000000 0.00000000 ******************************************************* Total Energy (Hartree) at MD = 2 ******************************************************* Uele = -5.308401059728 Ukin = 14.120132020529 UH0 = -27.476025323880 UH1 = 0.108418252514 Una = -15.676014746284 Unl = 3.249527838519 Uxc0 = -2.702747206989 Uxc1 = -2.702747206989 Ucore = 9.145268240731 Uhub = 0.000000000000 Ucs = 0.000000000000 Uzs = 0.000000000000 Uzo = 0.000000000000 Uef = 0.000000000000 UvdW = 0.000000000000 Utot = -21.934188131848 Note: Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW Uele: band energy Ukin: kinetic energy UH0: electric part of screened Coulomb energy UH1: difference electron-electron Coulomb energy Una: neutral atom potential energy Unl: non-local potential energy Uxc0: exchange-correlation energy for alpha spin Uxc1: exchange-correlation energy for beta spin Ucore: core-core Coulomb energy Uhub: LDA+U energy Ucs: constraint energy for spin orientation Uzs: Zeeman term for spin magnetic moment Uzo: Zeeman term for orbital magnetic moment Uef: electric energy by electric field UvdW: semi-empirical vdW energy (see also PRB 72, 045121(2005) for the energy contributions) ******************************************************* Computational times (s) at MD = 2 ******************************************************* DFT in total = 4.94473 Set_OLP_Kin = 0.13855 Set_Nonlocal = 0.07782 Set_ProExpn_VNA = 0.19245 Set_Hamiltonian = 3.04842 Poisson = 0.48938 diagonalization = 0.00593 Mixing_DM = 0.00068 Force = 0.28495 Total_Energy = 0.38800 Set_Aden_Grid = 0.04108 Set_Orbitals_Grid = 0.07957 Set_Density_Grid = 0.18207 RestartFileDFT = 0.00744 Mulliken_Charge = 0.00096 FFT(2D)_Density = 0.00000 ******************************************************* MD or geometry opt. at MD = 2 ******************************************************* SD_scaling= 1.259817324989 |Maximum force| (Hartree/Bohr) = 0.109531763437 Criterion (Hartree/Bohr) = 0.000100000000 atom= 1, XYZ(ang) Fxyz(a.u.)= 0.1779 0.0000 -0.0000 -0.1087 -0.0000 0.0000 atom= 2, XYZ(ang) Fxyz(a.u.)= 1.4211 -0.0000 0.0000 0.1095 0.0000 -0.0000 ******************************************************* Analysis of neighbors and setting of grids ******************************************************* ******************************************************* Allocation of atoms to proccesors at MD_iter= 3 ******************************************************* proc = 0 # of atoms= 2 estimated weight= 2.00000 TFNAN= 2 Average FNAN= 1.00000 TSNAN= 0 Average SNAN= 0.00000 CpyCell= 2 ct_AN= 1 FNAN SNAN 1 0 CpyCell= 2 ct_AN= 2 FNAN SNAN 1 0 Info. of cutoff energy and num. of grids lattice vectors (bohr) A = 17.955637770240, 0.000000000000, 0.000000000000 B = 0.000000000000, 13.851491994185, 0.000000000000 C = 0.000000000000, 0.000000000000, 13.851491994185 reciprocal lattice vectors (bohr^-1) RA = 0.349928272534, 0.000000000000, 0.000000000000 RB = 0.000000000000, 0.453610723655, 0.000000000000 RC = 0.000000000000, 0.000000000000, 0.453610723655 Required cutoff energy (Ryd) for 3D-grids = 150.0000 Used cutoff energy (Ryd) for 3D-grids = 150.0010, 150.0010, 150.0010 Num. of grids of a-, b-, and c-axes = 70, 54, 54 Cell_Volume = 3445.037441039801 (Bohr^3) GridVol = 0.016877510489 (Bohr^3) Cell vectors (bohr) of the grid cell (gtv) gtv_a = 0.256509111003, 0.000000000000, 0.000000000000 gtv_b = 0.000000000000, 0.256509111003, 0.000000000000 gtv_c = 0.000000000000, 0.000000000000, 0.256509111003 |gtv_a| = 0.256509111003 |gtv_b| = 0.256509111003 |gtv_c| = 0.256509111003 Num. of grids overlapping with atom 1 = 53608 Num. of grids overlapping with atom 2 = 53632 ******************************************************* Orbital optimization SCF calculation at MD = 3 ******************************************************* Calculation of the overlap matrix Calculation of the nonlocal matrix Calculation of the VNA projector matrix ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 1 G-SCF= 1 L-SCF= 1 Solving the eigenvalue problem... 1 O MulP 3.5382 3.5382 sum 7.0765 2 C MulP 1.4618 1.4618 sum 2.9235 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.300000000000 Uele = -5.091647774328 dUele = 1.000000000000 NormRD = 1.000000000000 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 1 G-SCF= 2 L-SCF= 2 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 1.7073 1.7073 sum 3.4146 2 C MulP 3.2927 3.2927 sum 6.5854 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.076432770574 Uele = -5.221522391324 dUele = 0.129874616997 NormRD = 1.710268398873 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 1 G-SCF= 3 L-SCF= 3 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 2.0746 2.0746 sum 4.1492 2 C MulP 2.9254 2.9254 sum 5.8508 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.166331596030 Uele = -5.262682394125 dUele = 0.041160002801 NormRD = 1.257343388941 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 1 G-SCF= 4 L-SCF= 4 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.0364 3.0364 sum 6.0728 2 C MulP 1.9636 1.9636 sum 3.9272 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.177105152346 Uele = -5.635471087775 dUele = 0.372788693650 NormRD = 0.310111482932 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 1 G-SCF= 5 L-SCF= 5 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1307 3.1307 sum 6.2614 2 C MulP 1.8693 1.8693 sum 3.7386 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.300000000000 Uele = -5.710196997842 dUele = 0.074725910067 NormRD = 0.203078889950 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 1 G-SCF= 6 L-SCF= 6 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1501 3.1501 sum 6.3002 2 C MulP 1.8499 1.8499 sum 3.6998 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.300000000000 Uele = -5.731585025742 dUele = 0.021388027900 NormRD = 0.131388771986 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 1 G-SCF= 7 L-SCF= 7 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1429 3.1429 sum 6.2858 2 C MulP 1.8571 1.8571 sum 3.7142 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.300000000000 Uele = -5.730014551120 dUele = 0.001570474622 NormRD = 0.092086800456 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 1 G-SCF= 8 L-SCF= 8 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1882 3.1882 sum 6.3764 2 C MulP 1.8118 1.8118 sum 3.6236 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.300000000000 Uele = -5.782504421893 dUele = 0.052489870772 NormRD = 0.054714891146 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 1 G-SCF= 9 L-SCF= 9 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1348 3.1348 sum 6.2697 2 C MulP 1.8652 1.8652 sum 3.7303 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.300000000000 Uele = -5.737152685047 dUele = 0.045351736846 NormRD = 0.017179940858 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 1 G-SCF=10 L-SCF=10 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1466 3.1466 sum 6.2931 2 C MulP 1.8534 1.8534 sum 3.7069 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.300000000000 Uele = -5.747846840778 dUele = 0.010694155730 NormRD = 0.000275423345 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 1 G-SCF=11 L-SCF=11 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1464 3.1464 sum 6.2929 2 C MulP 1.8536 1.8536 sum 3.7071 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.300000000000 Uele = -5.747843238145 dUele = 0.000003602633 NormRD = 0.000033803738 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 1 G-SCF=12 L-SCF=12 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1464 3.1464 sum 6.2929 2 C MulP 1.8536 1.8536 sum 3.7071 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.300000000000 Uele = -5.747839309142 dUele = 0.000003929003 NormRD = 0.000010903227 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 1 G-SCF=13 L-SCF=13 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1464 3.1464 sum 6.2928 2 C MulP 1.8536 1.8536 sum 3.7072 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.300000000000 Uele = -5.747836183503 dUele = 0.000003125639 NormRD = 0.000000217971 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 1 G-SCF=14 L-SCF=14 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1464 3.1464 sum 6.2928 2 C MulP 1.8536 1.8536 sum 3.7072 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.300000000000 Uele = -5.747836203608 dUele = 0.000000020105 NormRD = 0.000000004790 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 1 G-SCF=15 L-SCF=15 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1464 3.1464 sum 6.2928 2 C MulP 1.8536 1.8536 sum 3.7072 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.300000000000 Uele = -5.747836200663 dUele = 0.000000002945 NormRD = 0.000000000056 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 1 G-SCF=16 L-SCF=16 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1464 3.1464 sum 6.2928 2 C MulP 1.8536 1.8536 sum 3.7072 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Norm of derivatives = 0.426627733651 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -5.747836200640 dUele = 0.000000000024 NormRD = 0.000000000001 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 2 G-SCF=17 L-SCF= 1 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1445 3.1445 sum 6.2891 2 C MulP 1.8555 1.8555 sum 3.7109 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -5.729697811770 dUele = 0.018138388870 NormRD = 0.003296085343 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 2 G-SCF=18 L-SCF= 2 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1505 3.1505 sum 6.3011 2 C MulP 1.8495 1.8495 sum 3.6989 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -5.732270789338 dUele = 0.002572977568 NormRD = 0.006216492361 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 2 G-SCF=19 L-SCF= 3 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1505 3.1505 sum 6.3011 2 C MulP 1.8495 1.8495 sum 3.6989 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.105137343413 Uele = -5.732252303309 dUele = 0.000018486029 NormRD = 0.006186858053 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 2 G-SCF=20 L-SCF= 4 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1482 3.1482 sum 6.2964 2 C MulP 1.8518 1.8518 sum 3.7036 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.140151526349 Uele = -5.730319591789 dUele = 0.001932711520 NormRD = 0.003092382695 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 2 G-SCF=21 L-SCF= 5 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1466 3.1466 sum 6.2933 2 C MulP 1.8534 1.8534 sum 3.7067 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.159171310347 Uele = -5.729041133800 dUele = 0.001278457989 NormRD = 0.001068965352 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 2 G-SCF=22 L-SCF= 6 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1460 3.1460 sum 6.2921 2 C MulP 1.8540 1.8540 sum 3.7079 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.159171310347 Uele = -5.728570049458 dUele = 0.000471084342 NormRD = 0.000404592333 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 2 G-SCF=23 L-SCF= 7 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1459 3.1459 sum 6.2918 2 C MulP 1.8541 1.8541 sum 3.7082 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.159171310347 Uele = -5.728467563597 dUele = 0.000102485861 NormRD = 0.000285493991 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 2 G-SCF=24 L-SCF= 8 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1460 3.1460 sum 6.2920 2 C MulP 1.8540 1.8540 sum 3.7080 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.159171310347 Uele = -5.728638594157 dUele = 0.000171030559 NormRD = 0.000217387945 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 2 G-SCF=25 L-SCF= 9 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1458 3.1458 sum 6.2917 2 C MulP 1.8542 1.8542 sum 3.7083 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.159171310347 Uele = -5.728499959427 dUele = 0.000138634730 NormRD = 0.000000295866 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 2 G-SCF=26 L-SCF=10 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1458 3.1458 sum 6.2917 2 C MulP 1.8542 1.8542 sum 3.7083 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.159171310347 Uele = -5.728499830749 dUele = 0.000000128678 NormRD = 0.000000007369 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 2 G-SCF=27 L-SCF=11 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1458 3.1458 sum 6.2917 2 C MulP 1.8542 1.8542 sum 3.7083 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.159171310347 Uele = -5.728499825578 dUele = 0.000000005171 NormRD = 0.000000000140 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 2 G-SCF=28 L-SCF=12 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1458 3.1458 sum 6.2917 2 C MulP 1.8542 1.8542 sum 3.7083 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Norm of derivatives = 0.379666058340 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -5.728499825672 dUele = 0.000000000095 NormRD = 0.000000000034 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 3 G-SCF=29 L-SCF= 1 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1441 3.1441 sum 6.2882 2 C MulP 1.8559 1.8559 sum 3.7118 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -5.709634400500 dUele = 0.018865425172 NormRD = 0.003296564380 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 3 G-SCF=30 L-SCF= 2 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1495 3.1495 sum 6.2990 2 C MulP 1.8505 1.8505 sum 3.7010 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -5.711414254418 dUele = 0.001779853918 NormRD = 0.005567110029 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 3 G-SCF=31 L-SCF= 3 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1495 3.1495 sum 6.2990 2 C MulP 1.8505 1.8505 sum 3.7010 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.105216382744 Uele = -5.711397748034 dUele = 0.000016506384 NormRD = 0.005540591340 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 3 G-SCF=32 L-SCF= 4 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1474 3.1474 sum 6.2948 2 C MulP 1.8526 1.8526 sum 3.7052 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.140370899135 Uele = -5.709670591802 dUele = 0.001727156232 NormRD = 0.002772733579 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 3 G-SCF=33 L-SCF= 5 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1460 3.1460 sum 6.2920 2 C MulP 1.8540 1.8540 sum 3.7080 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.160336956389 Uele = -5.708530132655 dUele = 0.001140459147 NormRD = 0.000978447393 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 3 G-SCF=34 L-SCF= 6 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1454 3.1454 sum 6.2909 2 C MulP 1.8546 1.8546 sum 3.7091 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.160336956389 Uele = -5.708111374524 dUele = 0.000418758131 NormRD = 0.000410483861 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 3 G-SCF=35 L-SCF= 7 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1453 3.1453 sum 6.2906 2 C MulP 1.8547 1.8547 sum 3.7094 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.160336956389 Uele = -5.708024995513 dUele = 0.000086379011 NormRD = 0.000304009264 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 3 G-SCF=36 L-SCF= 8 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1455 3.1455 sum 6.2910 2 C MulP 1.8545 1.8545 sum 3.7090 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.160336956389 Uele = -5.708262492146 dUele = 0.000237496633 NormRD = 0.000305283510 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 3 G-SCF=37 L-SCF= 9 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1453 3.1453 sum 6.2906 2 C MulP 1.8547 1.8547 sum 3.7094 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.160336956389 Uele = -5.708068554444 dUele = 0.000193937702 NormRD = 0.000000569929 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 3 G-SCF=38 L-SCF=10 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1453 3.1453 sum 6.2906 2 C MulP 1.8547 1.8547 sum 3.7094 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.160336956389 Uele = -5.708068204804 dUele = 0.000000349639 NormRD = 0.000000007317 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 3 G-SCF=39 L-SCF=11 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1453 3.1453 sum 6.2906 2 C MulP 1.8547 1.8547 sum 3.7094 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.160336956389 Uele = -5.708068208825 dUele = 0.000000004021 NormRD = 0.000000000564 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 3 G-SCF=40 L-SCF=12 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1453 3.1453 sum 6.2906 2 C MulP 1.8547 1.8547 sum 3.7094 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Norm of derivatives = 0.333812737219 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -5.708068209196 dUele = 0.000000000371 NormRD = 0.000000000012 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 4 G-SCF=41 L-SCF= 1 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1437 3.1437 sum 6.2875 2 C MulP 1.8563 1.8563 sum 3.7125 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -5.688391470575 dUele = 0.019676738621 NormRD = 0.003298349328 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 4 G-SCF=42 L-SCF= 2 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1483 3.1483 sum 6.2966 2 C MulP 1.8517 1.8517 sum 3.7034 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -5.689160380930 dUele = 0.000768910355 NormRD = 0.004711838675 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 4 G-SCF=43 L-SCF= 3 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1483 3.1483 sum 6.2966 2 C MulP 1.8517 1.8517 sum 3.7034 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.105500024435 Uele = -5.689146481357 dUele = 0.000013899573 NormRD = 0.004689454522 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 4 G-SCF=44 L-SCF= 4 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1465 3.1465 sum 6.2930 2 C MulP 1.8535 1.8535 sum 3.7070 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.140983962657 Uele = -5.687688038134 dUele = 0.001458443223 NormRD = 0.002352628637 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 4 G-SCF=45 L-SCF= 5 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1453 3.1453 sum 6.2906 2 C MulP 1.8547 1.8547 sum 3.7094 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.162994731741 Uele = -5.686728834953 dUele = 0.000959203180 NormRD = 0.000864538233 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 4 G-SCF=46 L-SCF= 6 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1449 3.1449 sum 6.2897 2 C MulP 1.8551 1.8551 sum 3.7103 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.162994731741 Uele = -5.686379158593 dUele = 0.000349676360 NormRD = 0.000419280407 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 4 G-SCF=47 L-SCF= 7 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1448 3.1448 sum 6.2895 2 C MulP 1.8552 1.8552 sum 3.7105 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.162994731741 Uele = -5.686315064406 dUele = 0.000064094187 NormRD = 0.000324498009 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 4 G-SCF=48 L-SCF= 8 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1451 3.1451 sum 6.2901 2 C MulP 1.8549 1.8549 sum 3.7099 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.162994731741 Uele = -5.686654097125 dUele = 0.000339032719 NormRD = 0.000445891608 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 4 G-SCF=49 L-SCF= 9 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1447 3.1447 sum 6.2895 2 C MulP 1.8553 1.8553 sum 3.7105 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.162994731741 Uele = -5.686372786480 dUele = 0.000281310645 NormRD = 0.000000953733 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 4 G-SCF=50 L-SCF=10 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1447 3.1447 sum 6.2895 2 C MulP 1.8553 1.8553 sum 3.7105 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.162994731741 Uele = -5.686372159947 dUele = 0.000000626533 NormRD = 0.000000033281 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 4 G-SCF=51 L-SCF=11 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1447 3.1447 sum 6.2895 2 C MulP 1.8553 1.8553 sum 3.7105 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.162994731741 Uele = -5.686372180984 dUele = 0.000000021037 NormRD = 0.000000000234 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 4 G-SCF=52 L-SCF=12 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1447 3.1447 sum 6.2895 2 C MulP 1.8553 1.8553 sum 3.7105 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Norm of derivatives = 0.289250081805 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -5.686372181099 dUele = 0.000000000116 NormRD = 0.000000000003 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 5 G-SCF=53 L-SCF= 1 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1435 3.1435 sum 6.2869 2 C MulP 1.8565 1.8565 sum 3.7131 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -5.665789856008 dUele = 0.020582325092 NormRD = 0.003310436803 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 5 G-SCF=54 L-SCF= 2 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1469 3.1469 sum 6.2939 2 C MulP 1.8531 1.8531 sum 3.7061 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -5.665245025604 dUele = 0.000544830404 NormRD = 0.003571305265 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 5 G-SCF=55 L-SCF= 3 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1469 3.1469 sum 6.2938 2 C MulP 1.8531 1.8531 sum 3.7062 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.106616827273 Uele = -5.665234617108 dUele = 0.000010408496 NormRD = 0.003554517489 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 5 G-SCF=56 L-SCF= 4 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1456 3.1456 sum 6.2911 2 C MulP 1.8544 1.8544 sum 3.7089 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.143133859090 Uele = -5.664130795752 dUele = 0.001103821356 NormRD = 0.001795383378 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 5 G-SCF=57 L-SCF= 5 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1446 3.1446 sum 6.2893 2 C MulP 1.8554 1.8554 sum 3.7107 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.171221105557 Uele = -5.663413552971 dUele = 0.000717242781 NormRD = 0.000727165280 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 5 G-SCF=58 L-SCF= 6 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1443 3.1443 sum 6.2886 2 C MulP 1.8557 1.8557 sum 3.7114 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.171221105557 Uele = -5.663157647848 dUele = 0.000255905123 NormRD = 0.000431780480 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 5 G-SCF=59 L-SCF= 7 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1442 3.1442 sum 6.2885 2 C MulP 1.8558 1.8558 sum 3.7115 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.171221105557 Uele = -5.663127369532 dUele = 0.000030278316 NormRD = 0.000343005483 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 5 G-SCF=60 L-SCF= 8 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1447 3.1447 sum 6.2894 2 C MulP 1.8553 1.8553 sum 3.7106 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.171221105557 Uele = -5.663590996945 dUele = 0.000463627413 NormRD = 0.000621534197 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 5 G-SCF=61 L-SCF= 9 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1442 3.1442 sum 6.2884 2 C MulP 1.8558 1.8558 sum 3.7116 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.171221105557 Uele = -5.663202798463 dUele = 0.000388198482 NormRD = 0.000001375760 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 5 G-SCF=62 L-SCF=10 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1442 3.1442 sum 6.2884 2 C MulP 1.8558 1.8558 sum 3.7116 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.171221105557 Uele = -5.663201874258 dUele = 0.000000924205 NormRD = 0.000000062765 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 5 G-SCF=63 L-SCF=11 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1442 3.1442 sum 6.2884 2 C MulP 1.8558 1.8558 sum 3.7116 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.171221105557 Uele = -5.663201913171 dUele = 0.000000038913 NormRD = 0.000000001898 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 5 G-SCF=64 L-SCF=12 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1442 3.1442 sum 6.2884 2 C MulP 1.8558 1.8558 sum 3.7116 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.171221105557 Uele = -5.663201914300 dUele = 0.000000001129 NormRD = 0.000000000003 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 5 G-SCF=65 L-SCF=13 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1442 3.1442 sum 6.2884 2 C MulP 1.8558 1.8558 sum 3.7116 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Norm of derivatives = 0.246211675795 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -5.663201914298 dUele = 0.000000000001 NormRD = 0.000000000000 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 6 G-SCF=66 L-SCF= 1 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1433 3.1433 sum 6.2866 2 C MulP 1.8567 1.8567 sum 3.7134 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -5.641614119019 dUele = 0.021587795279 NormRD = 0.003354960099 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 6 G-SCF=67 L-SCF= 2 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1453 3.1453 sum 6.2905 2 C MulP 1.8547 1.8547 sum 3.7095 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001599040933 Uele = -5.639321181796 dUele = 0.002292937223 NormRD = 0.002053457971 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 6 G-SCF=68 L-SCF= 3 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1453 3.1453 sum 6.2905 2 C MulP 1.8547 1.8547 sum 3.7095 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.114899454871 Uele = -5.639312178663 dUele = 0.000009003134 NormRD = 0.002039119053 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 6 G-SCF=69 L-SCF= 4 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1444 3.1444 sum 6.2889 2 C MulP 1.8556 1.8556 sum 3.7111 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.158203938325 Uele = -5.638670534660 dUele = 0.000641644003 NormRD = 0.001066842648 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 6 G-SCF=70 L-SCF= 5 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1439 3.1439 sum 6.2879 2 C MulP 1.8561 1.8561 sum 3.7121 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.227436357615 Uele = -5.638286648427 dUele = 0.000383886233 NormRD = 0.000588606667 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 6 G-SCF=71 L-SCF= 6 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1438 3.1438 sum 6.2875 2 C MulP 1.8562 1.8562 sum 3.7125 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.227436357615 Uele = -5.638177990156 dUele = 0.000108658271 NormRD = 0.000422217153 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 6 G-SCF=72 L-SCF= 7 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1438 3.1438 sum 6.2875 2 C MulP 1.8562 1.8562 sum 3.7125 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.227436357615 Uele = -5.638218744607 dUele = 0.000040754451 NormRD = 0.000305982351 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 6 G-SCF=73 L-SCF= 8 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1436 3.1436 sum 6.2872 2 C MulP 1.8564 1.8564 sum 3.7128 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.227436357615 Uele = -5.638172469656 dUele = 0.000046274951 NormRD = 0.000199843642 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 6 G-SCF=74 L-SCF= 9 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1438 3.1438 sum 6.2875 2 C MulP 1.8562 1.8562 sum 3.7125 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.227436357615 Uele = -5.638297244661 dUele = 0.000124775006 NormRD = 0.000002795777 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 6 G-SCF=75 L-SCF=10 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1438 3.1438 sum 6.2875 2 C MulP 1.8562 1.8562 sum 3.7125 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.227436357615 Uele = -5.638295435146 dUele = 0.000001809515 NormRD = 0.000000035346 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 6 G-SCF=76 L-SCF=11 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1438 3.1438 sum 6.2875 2 C MulP 1.8562 1.8562 sum 3.7125 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.227436357615 Uele = -5.638295457798 dUele = 0.000000022652 NormRD = 0.000000000876 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 6 G-SCF=77 L-SCF=12 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1438 3.1438 sum 6.2875 2 C MulP 1.8562 1.8562 sum 3.7125 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.227436357615 Uele = -5.638295458326 dUele = 0.000000000528 NormRD = 0.000000000003 Criterion = 0.000000001000 Force calculation Force calculation #1 Force calculation #2 Force calculation #3 Force calculation #4 Force calculation #5 Total Energy Force calculation #6 Force calculation #7 ******************************************************* Dipole moment (Debye) ******************************************************* Absolute D 0.35410783 Dx Dy Dz Total 0.35410783 -0.00000000 -0.00000000 Core 32.43205046 -0.00000000 -0.00000000 Electron -32.07794263 0.00000000 0.00000000 Back ground -0.00000000 0.00000000 0.00000000 ******************************************************* Total Energy (Hartree) at MD = 3 ******************************************************* Uele = -5.638295458326 Ukin = 14.346850552717 UH0 = -28.290711366743 UH1 = 0.109180652485 Una = -16.057280549793 Unl = 3.209219921414 Uxc0 = -2.743262361555 Uxc1 = -2.743262361555 Ucore = 10.215684462449 Uhub = 0.000000000000 Ucs = 0.000000000000 Uzs = 0.000000000000 Uzo = 0.000000000000 Uef = 0.000000000000 UvdW = 0.000000000000 Utot = -21.953581050579 Note: Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW Uele: band energy Ukin: kinetic energy UH0: electric part of screened Coulomb energy UH1: difference electron-electron Coulomb energy Una: neutral atom potential energy Unl: non-local potential energy Uxc0: exchange-correlation energy for alpha spin Uxc1: exchange-correlation energy for beta spin Ucore: core-core Coulomb energy Uhub: LDA+U energy Ucs: constraint energy for spin orientation Uzs: Zeeman term for spin magnetic moment Uzo: Zeeman term for orbital magnetic moment Uef: electric energy by electric field UvdW: semi-empirical vdW energy (see also PRB 72, 045121(2005) for the energy contributions) ******************************************************* Computational times (s) at MD = 3 ******************************************************* DFT in total = 19.74249 Set_OLP_Kin = 0.10367 Set_Nonlocal = 0.07674 Set_ProExpn_VNA = 0.18248 Set_Hamiltonian = 14.96100 Poisson = 2.60460 diagonalization = 0.02929 Mixing_DM = 0.00220 Force = 0.30811 Total_Energy = 0.38713 Set_Aden_Grid = 0.04043 Set_Orbitals_Grid = 0.12535 Set_Density_Grid = 0.89175 RestartFileDFT = 0.00296 Mulliken_Charge = 0.00391 FFT(2D)_Density = 0.00000 ******************************************************* MD or geometry opt. at MD = 3 ******************************************************* SD_scaling= 1.259817324989 |Maximum force| (Hartree/Bohr) = 0.026365123007 Criterion (Hartree/Bohr) = 0.000100000000 atom= 1, XYZ(ang) Fxyz(a.u.)= 0.1779 0.0000 -0.0000 0.0249 0.0000 -0.0000 atom= 2, XYZ(ang) Fxyz(a.u.)= 1.4211 -0.0000 0.0000 -0.0264 -0.0000 0.0000 outputting data on grids to files... *********************************************************** *********************************************************** Computational Time (second) *********************************************************** *********************************************************** Min_ID Min_Time Max_ID Max_Time Total Computational Time = 0 58.037 0 58.037 readfile = 0 8.462 0 8.462 truncation = 0 0.000 0 0.000 MD_pac = 0 0.001 0 0.001 OutData = 0 0.454 0 0.454 DFT = 0 48.661 0 48.661 *** In DFT *** Set_OLP_Kin = 0 0.374 0 0.374 Set_Nonlocal = 0 0.236 0 0.236 Set_ProExpn_VNA = 0 0.581 0 0.581 Set_Hamiltonian = 0 36.560 0 36.560 Poisson = 0 6.098 0 6.098 Diagonalization = 0 0.069 0 0.069 Mixing_DM = 0 0.006 0 0.006 Force = 0 0.885 0 0.885 Total_Energy = 0 1.211 0 1.211 Set_Aden_Grid = 0 0.125 0 0.125 Set_Orbitals_Grid = 0 0.331 0 0.331 Set_Density_Grid = 0 2.104 0 2.104 RestartFileDFT = 0 0.013 0 0.013 Mulliken_Charge = 0 0.010 0 0.010 FFT(2D)_Density = 0 0.000 0 0.000 Others = 0 0.057 0 0.057 The calculation was normally finished. ******************************************************* ******************************************************* Welcome to OpenMX Ver. 3.8.5 Copyright (C), 2002-2009, T.Ozaki OpenMX comes with ABSOLUTELY NO WARRANTY. This is free software, and you are welcome to redistribute it under the constitution of the GNU-GPL. ******************************************************* ******************************************************* ******************************************************* read the input file and initializing ******************************************************* automatically determied UnitCell(Ang.) from atomic positions and Rc of PAOs (margin= 10.00%) 11.513520 0.000000 0.000000 0.000000 9.313520 0.000000 0.000000 0.000000 9.313520 widened unit cell to fit energy cutoff (Ang.) A = 11.895558 0.000000 0.000000 (96) B = 0.000000 9.912965 0.000000 (80) C = 0.000000 0.000000 9.912965 (80) Your input file was normally read. The system includes 1 species and 2 atoms. ******************************************************* PAO and VPS ******************************************************* PAOs of species Cr were normally found. VPSs of species Cr were normally found. Cr_CA13.vps is j-dependent. ******************************************************* Fourier transform of PAO and projectors of VNL ******************************************************* Fourier transform of pseudo atomic orbitals Fourier transform of non-local projectors Fourier transform of VNA separable projectors Fourier transform of VNA potentials Fourier transform of product of PAOs ******************************************************* Allocation of atoms to proccesors at MD_iter= 1 ******************************************************* proc = 0 # of atoms= 2 estimated weight= 2.00000 ******************************************************* Analysis of neighbors and setting of grids ******************************************************* TFNAN= 2 Average FNAN= 1.00000 TSNAN= 0 Average SNAN= 0.00000 CpyCell= 1 ct_AN= 1 FNAN SNAN 1 0 CpyCell= 1 ct_AN= 2 FNAN SNAN 1 0 TFNAN= 2 Average FNAN= 1.00000 TSNAN= 0 Average SNAN= 0.00000 CpyCell= 2 ct_AN= 1 FNAN SNAN 1 0 CpyCell= 2 ct_AN= 2 FNAN SNAN 1 0 TFNAN= 2 Average FNAN= 1.00000 TSNAN= 0 Average SNAN= 0.00000 CpyCell= 2 ct_AN= 1 FNAN SNAN 1 0 CpyCell= 2 ct_AN= 2 FNAN SNAN 1 0 The system is molecule. lattice vectors (bohr) A = 22.479344696793, 0.000000000000, 0.000000000000 B = 0.000000000000, 18.732787247327, 0.000000000000 C = 0.000000000000, 0.000000000000, 18.732787247327 reciprocal lattice vectors (bohr^-1) RA = 0.279509273599, 0.000000000000, 0.000000000000 RB = 0.000000000000, 0.335411128319, 0.000000000000 RC = 0.000000000000, 0.000000000000, 0.335411128319 Grid_Origin -9.232866439522 -9.249313703368 -9.249313703368 Cell_Volume = 7888.391352601706 (Bohr^3) GridVol = 0.012839178634 (Bohr^3) Grid_Origin -9.232866439522 -9.249313703368 -9.249313703368 Cell_Volume = 7888.391352601706 (Bohr^3) GridVol = 0.012839178634 (Bohr^3) Info. of cutoff energy and num. of grids lattice vectors (bohr) A = 22.479344696793, 0.000000000000, 0.000000000000 B = 0.000000000000, 18.732787247327, 0.000000000000 C = 0.000000000000, 0.000000000000, 18.732787247327 reciprocal lattice vectors (bohr^-1) RA = 0.279509273599, 0.000000000000, 0.000000000000 RB = 0.000000000000, 0.335411128319, 0.000000000000 RC = 0.000000000000, 0.000000000000, 0.335411128319 Required cutoff energy (Ryd) for 3D-grids = 180.0000 Used cutoff energy (Ryd) for 3D-grids = 180.0010, 180.0010, 180.0010 Num. of grids of a-, b-, and c-axes = 96, 80, 80 Grid_Origin -9.232866439522 -9.249313703368 -9.249313703368 Cell_Volume = 7888.391352601706 (Bohr^3) GridVol = 0.012839178634 (Bohr^3) Cell vectors (bohr) of the grid cell (gtv) gtv_a = 0.234159840592, 0.000000000000, 0.000000000000 gtv_b = 0.000000000000, 0.234159840592, 0.000000000000 gtv_c = 0.000000000000, 0.000000000000, 0.234159840592 |gtv_a| = 0.234159840592 |gtv_b| = 0.234159840592 |gtv_c| = 0.234159840592 Num. of grids overlapping with atom 1 = 167056 Num. of grids overlapping with atom 2 = 167056 ******************************************************* SCF calculation at MD = 1 ******************************************************* Calculation of the overlap matrix Calculation of the nonlocal matrix Calculation of the VNA projector matrix ******************* MD= 1 SCF= 1 ******************* Solving the eigenvalue problem... 1 Cr MulP 8.59 5.41 sum 14.00 diff 3.17 (138.00 259.01) Ml 0.00 ( 41.68 83.07) Ml+s 3.17 (138.00 259.00) 2 Cr MulP 8.59 5.41 sum 14.00 diff 3.17 ( 42.00 79.01) Ml 0.00 (138.32 263.07) Ml+s 3.17 ( 42.00 79.00) Sum of MulP: up = 17.17068 down = 10.82932 total= 28.00000 ideal(neutral)= 28.00000 Total Spin Moment (muB) 0.000000010 Angles 84.754931070 170.912061477 Total Orbital Moment (muB) 0.000000005 Angles 42.026257160 89.981892699 Total Moment (muB) 0.000000011 Angles 67.303464901 153.567245297 Mixing_weight= 0.001000000000 Uele = -36.869452198521 dUele = 1.000000000000 NormRD = 1.000000000000 Criterion = 0.000000000100 ******************* MD= 1 SCF= 2 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 Cr MulP 8.59 5.41 sum 14.00 diff 3.19 (138.00 259.01) Ml 0.00 ( 41.84 80.76) Ml+s 3.19 (138.00 259.00) 2 Cr MulP 8.59 5.41 sum 14.00 diff 3.19 ( 42.00 79.01) Ml 0.00 (138.16 260.76) Ml+s 3.19 ( 42.00 79.00) Sum of MulP: up = 17.18739 down = 10.81261 total= 28.00000 ideal(neutral)= 28.00000 Total Spin Moment (muB) 0.000000009 Angles 84.493512487 172.895602221 Total Orbital Moment (muB) 0.000000008 Angles 15.721317364 75.535091577 Total Moment (muB) 0.000000013 Angles 45.821395161 158.753306455 Mixing_weight= 0.012073470567 Uele = -36.820798315318 dUele = 0.048653883203 NormRD = 0.957691899385 Criterion = 0.000000000100 ******************* MD= 1 SCF= 3 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 Cr MulP 9.09 4.91 sum 14.00 diff 4.18 (138.00 259.00) Ml 0.00 ( 71.09 17.63) Ml+s 4.18 (138.00 259.00) 2 Cr MulP 9.09 4.91 sum 14.00 diff 4.18 ( 42.00 79.00) Ml 0.00 (108.91 197.63) Ml+s 4.18 ( 42.00 79.00) Sum of MulP: up = 18.18034 down = 9.81966 total= 28.00000 ideal(neutral)= 28.00000 Total Spin Moment (muB) 0.000000010 Angles 111.709292151 17.053462792 Total Orbital Moment (muB) 0.000000005 Angles 143.269906888 -85.794722886 Total Moment (muB) 0.000000011 Angles 130.163464090 -1.512195930 Mixing_weight= 0.018473518544 Uele = -32.864301595410 dUele = 3.956496719908 NormRD = 0.563692969646 Criterion = 0.000000000100 ******************* MD= 1 SCF= 4 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 Cr MulP 9.09 4.91 sum 14.00 diff 4.18 (138.00 259.00) Ml 0.00 ( 71.17 17.54) Ml+s 4.18 (138.00 259.00) 2 Cr MulP 9.09 4.91 sum 14.00 diff 4.18 ( 42.00 79.00) Ml 0.00 (108.83 197.55) Ml+s 4.18 ( 42.00 79.00) Sum of MulP: up = 18.18105 down = 9.81895 total= 28.00000 ideal(neutral)= 28.00000 Total Spin Moment (muB) 0.000000010 Angles 112.830262641 18.948112803 Total Orbital Moment (muB) 0.000000008 Angles 136.913009308 -88.130621132 Total Moment (muB) 0.000000014 Angles 136.724125563 -16.164264911 Mixing_weight= 0.300000000000 Uele = -32.859868695487 dUele = 0.004432899923 NormRD = 0.553443811846 Criterion = 0.000000000100 ******************* MD= 1 SCF= 5 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 Cr MulP 9.16 4.84 sum 14.00 diff 4.31 (138.00 259.00) Ml 0.00 ( 82.59 6.60) Ml+s 4.31 (138.00 259.00) 2 Cr MulP 9.16 4.84 sum 14.00 diff 4.31 ( 42.00 79.00) Ml 0.00 ( 97.41 186.60) Ml+s 4.31 ( 42.00 79.00) Sum of MulP: up = 18.31274 down = 9.68726 total= 28.00000 ideal(neutral)= 28.00000 Total Spin Moment (muB) 0.000000009 Angles 105.963559813 8.763126697 Total Orbital Moment (muB) 0.000000019 Angles 49.191731380 89.415728415 Total Moment (muB) 0.000000020 Angles 60.892226801 61.214635736 Mixing_weight= 0.300000000000 Uele = -32.868051839497 dUele = 0.008183144010 NormRD = 0.457934958801 Criterion = 0.000000000100 ******************* MD= 1 SCF= 6 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 Cr MulP 9.21 4.79 sum 14.00 diff 4.41 (138.00 259.00) Ml 0.00 ( 91.56 -1.38) Ml+s 4.41 (138.00 259.00) 2 Cr MulP 9.21 4.79 sum 14.00 diff 4.41 ( 42.00 79.00) Ml 0.00 ( 88.44 178.62) Ml+s 4.41 ( 42.00 79.00) Sum of MulP: up = 18.41385 down = 9.58615 total= 28.00000 ideal(neutral)= 28.00000 Total Spin Moment (muB) 0.000000006 Angles 126.695922876 105.068310832 Total Orbital Moment (muB) 0.000000035 Angles 144.846621191 -89.715510539 Total Moment (muB) 0.000000036 Angles 154.315851510 265.697935060 Mixing_weight= 0.300000000000 Uele = -32.861463861410 dUele = 0.006587978087 NormRD = 0.378447969934 Criterion = 0.000000000100 ******************* MD= 1 SCF= 7 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 Cr MulP 9.38 4.62 sum 14.00 diff 4.76 (138.00 259.00) Ml 0.00 (110.63 -19.44) Ml+s 4.76 (138.00 259.00) 2 Cr MulP 9.38 4.62 sum 14.00 diff 4.76 ( 42.00 79.00) Ml 0.00 ( 69.27 160.45) Ml+s 4.76 ( 42.00 79.00) Sum of MulP: up = 18.76179 down = 9.23821 total= 28.00000 ideal(neutral)= 28.00000 Total Spin Moment (muB) 0.000000004 Angles 123.594258264 94.656102944 Total Orbital Moment (muB) 0.000000611 Angles 41.522648917 89.997615940 Total Moment (muB) 0.000000612 Angles 41.853562376 90.031561469 Mixing_weight= 0.300000000000 Uele = -32.767242054702 dUele = 0.094221806708 NormRD = 0.071512919781 Criterion = 0.000000000100 ******************* MD= 1 SCF= 8 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 Cr MulP 9.37 4.63 sum 14.00 diff 4.74 (138.00 259.00) Ml 0.00 (106.17 -14.84) Ml+s 4.74 (138.00 259.00) 2 Cr MulP 9.37 4.63 sum 14.00 diff 4.74 ( 42.00 79.00) Ml 0.00 ( 74.73 166.03) Ml+s 4.74 ( 42.00 79.00) Sum of MulP: up = 18.73724 down = 9.26276 total= 28.00000 ideal(neutral)= 28.00000 Total Spin Moment (muB) 0.000000005 Angles 94.022897236 179.453722706 Total Orbital Moment (muB) 0.000004675 Angles 138.608052958 -89.994480037 Total Moment (muB) 0.000004676 Angles 138.611610827 269.904111286 Mixing_weight= 0.300000000000 Uele = -32.749465708140 dUele = 0.017776346562 NormRD = 0.021638871740 Criterion = 0.000000000100 ******************* MD= 1 SCF= 9 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 Cr MulP 9.38 4.62 sum 14.00 diff 4.75 (138.00 259.00) Ml 0.00 (103.05 -11.82) Ml+s 4.75 (138.00 259.00) 2 Cr MulP 9.38 4.62 sum 14.00 diff 4.75 ( 42.00 79.00) Ml 0.00 ( 72.63 163.96) Ml+s 4.75 ( 42.00 79.00) Sum of MulP: up = 18.75075 down = 9.24925 total= 28.00000 ideal(neutral)= 28.00000 Total Spin Moment (muB) 0.000000007 Angles 10.598937141 143.321306410 Total Orbital Moment (muB) 0.000022308 Angles 41.463403439 90.003462997 Total Moment (muB) 0.000022313 Angles 41.453431038 90.007371556 Mixing_weight= 0.300000000000 Uele = -32.744410496803 dUele = 0.005055211337 NormRD = 0.004335078257 Criterion = 0.000000000100 ******************* MD= 1 SCF=10 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 Cr MulP 9.38 4.62 sum 14.00 diff 4.75 (138.00 259.00) Ml 0.00 (119.30 -29.74) Ml+s 4.75 (138.00 259.00) 2 Cr MulP 9.38 4.62 sum 14.00 diff 4.75 ( 42.00 79.00) Ml 0.00 ( 95.28 184.69) Ml+s 4.75 ( 42.00 79.00) Sum of MulP: up = 18.75378 down = 9.24622 total= 28.00000 ideal(neutral)= 28.00000 Total Spin Moment (muB) 0.000000042 Angles 138.842437397 -71.056266252 Total Orbital Moment (muB) 0.000186057 Angles 138.529438331 -89.996461326 Total Moment (muB) 0.000186099 Angles 138.529858974 -89.992241688 Mixing_weight= 0.300000000000 Uele = -32.743096435232 dUele = 0.001314061572 NormRD = 0.002941794690 Criterion = 0.000000000100 ******************* MD= 1 SCF=11 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 Cr MulP 9.38 4.62 sum 14.00 diff 4.75 (138.00 259.00) Ml 0.00 (104.12 -12.85) Ml+s 4.75 (138.00 259.00) 2 Cr MulP 9.38 4.62 sum 14.00 diff 4.75 ( 42.00 79.00) Ml 0.00 ( 74.05 165.36) Ml+s 4.75 ( 42.00 79.00) Sum of MulP: up = 18.75392 down = 9.24608 total= 28.00000 ideal(neutral)= 28.00000 Total Spin Moment (muB) 0.000000003 Angles 81.167747537 61.963110796 Total Orbital Moment (muB) 0.000009418 Angles 41.460552179 90.003107913 Total Moment (muB) 0.000009420 Angles 41.471102320 89.989701430 Mixing_weight= 0.300000000000 Uele = -32.743014824369 dUele = 0.000081610862 NormRD = 0.000992623566 Criterion = 0.000000000100 ******************* MD= 1 SCF=12 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 Cr MulP 9.38 4.62 sum 14.00 diff 4.75 (138.00 259.00) Ml 0.00 (105.03 -13.73) Ml+s 4.75 (138.00 259.00) 2 Cr MulP 9.38 4.62 sum 14.00 diff 4.75 ( 42.00 79.00) Ml 0.00 ( 74.96 166.26) Ml+s 4.75 ( 42.00 79.00) Sum of MulP: up = 18.75445 down = 9.24555 total= 28.00000 ideal(neutral)= 28.00000 Total Spin Moment (muB) 0.000000005 Angles 127.738414725 63.098162484 Total Orbital Moment (muB) 0.000000067 Angles 42.487399403 89.962490975 Total Moment (muB) 0.000000067 Angles 46.727496317 87.747087017 Mixing_weight= 0.300000000000 Uele = -32.742732830948 dUele = 0.000281993421 NormRD = 0.000356678573 Criterion = 0.000000000100 ******************* MD= 1 SCF=13 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 Cr MulP 9.38 4.62 sum 14.00 diff 4.75 (138.00 259.00) Ml 0.00 (105.05 -13.75) Ml+s 4.75 (138.00 259.00) 2 Cr MulP 9.38 4.62 sum 14.00 diff 4.75 ( 42.00 79.00) Ml 0.00 ( 74.98 166.28) Ml+s 4.75 ( 42.00 79.00) Sum of MulP: up = 18.75468 down = 9.24532 total= 28.00000 ideal(neutral)= 28.00000 Total Spin Moment (muB) 0.000000003 Angles 127.766799142 80.336016506 Total Orbital Moment (muB) 0.000000163 Angles 139.350474580 -89.961691835 Total Moment (muB) 0.000000163 Angles 140.349852862 -89.750935385 Mixing_weight= 0.300000000000 Uele = -32.742564056981 dUele = 0.000168773967 NormRD = 0.000097450287 Criterion = 0.000000000100 ******************* MD= 1 SCF=14 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 Cr MulP 9.38 4.62 sum 14.00 diff 4.75 (138.00 259.00) Ml 0.00 (105.03 -13.73) Ml+s 4.75 (138.00 259.00) 2 Cr MulP 9.38 4.62 sum 14.00 diff 4.75 ( 42.00 79.00) Ml 0.00 ( 74.97 166.27) Ml+s 4.75 ( 42.00 79.00) Sum of MulP: up = 18.75475 down = 9.24525 total= 28.00000 ideal(neutral)= 28.00000 Total Spin Moment (muB) 0.000000005 Angles 128.923679640 86.591242662 Total Orbital Moment (muB) 0.000000023 Angles 144.165820990 -89.829597294 Total Moment (muB) 0.000000024 Angles 156.980543308 -88.245933974 Mixing_weight= 0.300000000000 Uele = -32.742528258963 dUele = 0.000035798018 NormRD = 0.000023205538 Criterion = 0.000000000100 ******************* MD= 1 SCF=15 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 Cr MulP 9.38 4.62 sum 14.00 diff 4.75 (138.00 259.00) Ml 0.00 (105.03 -13.73) Ml+s 4.75 (138.00 259.00) 2 Cr MulP 9.38 4.62 sum 14.00 diff 4.75 ( 42.00 79.00) Ml 0.00 ( 74.97 166.27) Ml+s 4.75 ( 42.00 79.00) Sum of MulP: up = 18.75476 down = 9.24524 total= 28.00000 ideal(neutral)= 28.00000 Total Spin Moment (muB) 0.000000008 Angles 116.778880956 130.436349976 Total Orbital Moment (muB) 0.000000007 Angles 163.668689157 -88.083605984 Total Moment (muB) 0.000000012 Angles 150.996369256 142.816864528 Mixing_weight= 0.300000000000 Uele = -32.742520271447 dUele = 0.000007987516 NormRD = 0.000006682466 Criterion = 0.000000000100 ******************* MD= 1 SCF=16 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 Cr MulP 9.38 4.62 sum 14.00 diff 4.75 (138.00 259.00) Ml 0.00 (105.03 -13.73) Ml+s 4.75 (138.00 259.00) 2 Cr MulP 9.38 4.62 sum 14.00 diff 4.75 ( 42.00 79.00) Ml 0.00 ( 74.97 166.27) Ml+s 4.75 ( 42.00 79.00) Sum of MulP: up = 18.75477 down = 9.24523 total= 28.00000 ideal(neutral)= 28.00000 Total Spin Moment (muB) 0.000000005 Angles 124.615977305 111.082043166 Total Orbital Moment (muB) 0.000000006 Angles 168.080291818 -86.501327251 Total Moment (muB) 0.000000009 Angles 158.636020514 117.092094511 Mixing_weight= 0.300000000000 Uele = -32.742517027872 dUele = 0.000003243575 NormRD = 0.000000496221 Criterion = 0.000000000100 ******************* MD= 1 SCF=17 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 Cr MulP 9.38 4.62 sum 14.00 diff 4.75 (138.00 259.00) Ml 0.00 (105.03 -13.73) Ml+s 4.75 (138.00 259.00) 2 Cr MulP 9.38 4.62 sum 14.00 diff 4.75 ( 42.00 79.00) Ml 0.00 ( 74.97 166.27) Ml+s 4.75 ( 42.00 79.00) Sum of MulP: up = 18.75477 down = 9.24523 total= 28.00000 ideal(neutral)= 28.00000 Total Spin Moment (muB) 0.000000007 Angles 127.522600260 56.915716469 Total Orbital Moment (muB) 0.000000007 Angles 57.476196367 89.520527631 Total Moment (muB) 0.000000011 Angles 93.720161665 73.283534156 Mixing_weight= 0.300000000000 Uele = -32.742516776933 dUele = 0.000000250938 NormRD = 0.000000039430 Criterion = 0.000000000100 ******************* MD= 1 SCF=18 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 Cr MulP 9.38 4.62 sum 14.00 diff 4.75 (138.00 259.00) Ml 0.00 (105.03 -13.73) Ml+s 4.75 (138.00 259.00) 2 Cr MulP 9.38 4.62 sum 14.00 diff 4.75 ( 42.00 79.00) Ml 0.00 ( 74.97 166.27) Ml+s 4.75 ( 42.00 79.00) Sum of MulP: up = 18.75477 down = 9.24523 total= 28.00000 ideal(neutral)= 28.00000 Total Spin Moment (muB) 0.000000003 Angles 126.278790018 62.503733802 Total Orbital Moment (muB) 0.000000004 Angles 75.694594889 88.958160057 Total Moment (muB) 0.000000007 Angles 97.905546192 78.565378790 Mixing_weight= 0.300000000000 Uele = -32.742516768726 dUele = 0.000000008208 NormRD = 0.000000028880 Criterion = 0.000000000100 ******************* MD= 1 SCF=19 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 Cr MulP 9.38 4.62 sum 14.00 diff 4.75 (138.00 259.00) Ml 0.00 (105.03 -13.73) Ml+s 4.75 (138.00 259.00) 2 Cr MulP 9.38 4.62 sum 14.00 diff 4.75 ( 42.00 79.00) Ml 0.00 ( 74.97 166.27) Ml+s 4.75 ( 42.00 79.00) Sum of MulP: up = 18.75477 down = 9.24523 total= 28.00000 ideal(neutral)= 28.00000 Total Spin Moment (muB) 0.000000005 Angles 128.357882513 67.497730800 Total Orbital Moment (muB) 0.000000002 Angles 129.017265882 87.240382920 Total Moment (muB) 0.000000007 Angles 128.938020310 73.869549642 Mixing_weight= 0.300000000000 Uele = -32.742516771464 dUele = 0.000000002738 NormRD = 0.000000020270 Criterion = 0.000000000100 ******************* MD= 1 SCF=20 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 Cr MulP 9.38 4.62 sum 14.00 diff 4.75 (138.00 259.00) Ml 0.00 (105.03 -13.73) Ml+s 4.75 (138.00 259.00) 2 Cr MulP 9.38 4.62 sum 14.00 diff 4.75 ( 42.00 79.00) Ml 0.00 ( 74.97 166.27) Ml+s 4.75 ( 42.00 79.00) Sum of MulP: up = 18.75477 down = 9.24523 total= 28.00000 ideal(neutral)= 28.00000 Total Spin Moment (muB) 0.000000004 Angles 111.465080957 21.956890610 Total Orbital Moment (muB) 0.000000005 Angles 70.285448625 88.694554193 Total Moment (muB) 0.000000007 Angles 88.715548097 58.955759490 Mixing_weight= 0.300000000000 Uele = -32.742516773323 dUele = 0.000000001859 NormRD = 0.000000016525 Criterion = 0.000000000100 ******************* MD= 1 SCF=21 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 Cr MulP 9.38 4.62 sum 14.00 diff 4.75 (138.00 259.00) Ml 0.00 (105.03 -13.73) Ml+s 4.75 (138.00 259.00) 2 Cr MulP 9.38 4.62 sum 14.00 diff 4.75 ( 42.00 79.00) Ml 0.00 ( 74.97 166.27) Ml+s 4.75 ( 42.00 79.00) Sum of MulP: up = 18.75477 down = 9.24523 total= 28.00000 ideal(neutral)= 28.00000 Total Spin Moment (muB) 0.000000005 Angles 127.388504207 60.686205391 Total Orbital Moment (muB) 0.000000002 Angles 128.460377341 87.057972430 Total Moment (muB) 0.000000007 Angles 128.391738175 69.203393545 Mixing_weight= 0.300000000000 Uele = -32.742516775711 dUele = 0.000000002388 NormRD = 0.000000009324 Criterion = 0.000000000100 ******************* MD= 1 SCF=22 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 Cr MulP 9.38 4.62 sum 14.00 diff 4.75 (138.00 259.00) Ml 0.00 (105.03 -13.73) Ml+s 4.75 (138.00 259.00) 2 Cr MulP 9.38 4.62 sum 14.00 diff 4.75 ( 42.00 79.00) Ml 0.00 ( 74.97 166.27) Ml+s 4.75 ( 42.00 79.00) Sum of MulP: up = 18.75477 down = 9.24523 total= 28.00000 ideal(neutral)= 28.00000 Total Spin Moment (muB) 0.000000005 Angles 115.946376410 29.465788941 Total Orbital Moment (muB) 0.000000006 Angles 81.504567032 88.886385727 Total Moment (muB) 0.000000009 Angles 98.445832197 63.212030827 Mixing_weight= 0.300000000000 Uele = -32.742516779053 dUele = 0.000000003341 NormRD = 0.000000007885 Criterion = 0.000000000100 ******************* MD= 1 SCF=23 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 Cr MulP 9.38 4.62 sum 14.00 diff 4.75 (138.00 259.00) Ml 0.00 (105.03 -13.73) Ml+s 4.75 (138.00 259.00) 2 Cr MulP 9.38 4.62 sum 14.00 diff 4.75 ( 42.00 79.00) Ml 0.00 ( 74.97 166.27) Ml+s 4.75 ( 42.00 79.00) Sum of MulP: up = 18.75477 down = 9.24523 total= 28.00000 ideal(neutral)= 28.00000 Total Spin Moment (muB) 0.000000005 Angles 115.232203554 28.345905378 Total Orbital Moment (muB) 0.000000006 Angles 80.827497965 88.876544376 Total Moment (muB) 0.000000009 Angles 97.536772385 62.862666208 Mixing_weight= 0.300000000000 Uele = -32.742516779033 dUele = 0.000000000019 NormRD = 0.000000007658 Criterion = 0.000000000100 Force calculation Force calculation #1 Force calculation #2 Force calculation #3 Force calculation #4 Force calculation #5 Force calculation for LDA_U with dual Total Energy Force calculation #6 Force calculation #7 ******************************************************* Dipole moment (Debye) ******************************************************* Absolute D 0.00005218 Dx Dy Dz Total -0.00005218 -0.00000000 0.00000000 Core 134.48979036 0.00000000 0.00000000 Electron -134.48984254 -0.00000000 0.00000000 Back ground -0.00000000 -0.00000000 0.00000000 ******************************************************* Total Energy (Hartree) at MD = 1 ******************************************************* Uele = -32.742516779033 Ukin = 82.303682354103 UH0 = -193.568713009044 UH1 = 0.056363065298 Una = -81.177801689065 Unl = -11.651520813792 Uxc0 = -13.947406208217 Uxc1 = -8.433187462672 Ucore = 51.859370402000 Uhub = 0.023954453105 Ucs = 0.000000000007 Uzs = 0.000000000000 Uzo = 0.000000000000 Uef = 0.000000000000 UvdW = 0.000000000000 Utot = -174.535258908277 Note: Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW Uele: band energy Ukin: kinetic energy UH0: electric part of screened Coulomb energy UH1: difference electron-electron Coulomb energy Una: neutral atom potential energy Unl: non-local potential energy Uxc0: exchange-correlation energy for alpha spin Uxc1: exchange-correlation energy for beta spin Ucore: core-core Coulomb energy Uhub: LDA+U energy Ucs: constraint energy for spin orientation Uzs: Zeeman term for spin magnetic moment Uzo: Zeeman term for orbital magnetic moment Uef: electric energy by electric field UvdW: semi-empirical vdW energy (see also PRB 72, 045121(2005) for the energy contributions) ******************************************************* Computational times (s) at MD = 1 ******************************************************* DFT in total = 21.97307 Set_OLP_Kin = 0.23281 Set_Nonlocal = 0.21946 Set_ProExpn_VNA = 0.25314 Set_Hamiltonian = 9.66515 Poisson = 2.48201 diagonalization = 0.04981 Mixing_DM = 0.01727 Force = 1.23833 Total_Energy = 0.39651 Set_Aden_Grid = 0.19305 Set_Orbitals_Grid = 0.14678 Set_Density_Grid = 4.37347 RestartFileDFT = 0.04646 Mulliken_Charge = 0.00184 FFT(2D)_Density = 0.00000 ******************************************************* MD or geometry opt. at MD = 1 ******************************************************* outputting data on grids to files... *********************************************************** *********************************************************** Computational Time (second) *********************************************************** *********************************************************** Min_ID Min_Time Max_ID Max_Time Total Computational Time = 0 30.449 0 30.449 readfile = 0 5.650 0 5.650 truncation = 0 0.000 0 0.000 MD_pac = 0 0.000 0 0.000 OutData = 0 2.222 0 2.222 DFT = 0 21.973 0 21.973 *** In DFT *** Set_OLP_Kin = 0 0.233 0 0.233 Set_Nonlocal = 0 0.219 0 0.219 Set_ProExpn_VNA = 0 0.253 0 0.253 Set_Hamiltonian = 0 9.665 0 9.665 Poisson = 0 2.482 0 2.482 Diagonalization = 0 0.050 0 0.050 Mixing_DM = 0 0.017 0 0.017 Force = 0 1.238 0 1.238 Total_Energy = 0 0.397 0 0.397 Set_Aden_Grid = 0 0.193 0 0.193 Set_Orbitals_Grid = 0 0.147 0 0.147 Set_Density_Grid = 0 4.373 0 4.373 RestartFileDFT = 0 0.046 0 0.046 Mulliken_Charge = 0 0.002 0 0.002 FFT(2D)_Density = 0 0.000 0 0.000 Others = 0 2.657 0 2.657 The calculation was normally finished. ******************************************************* ******************************************************* Welcome to OpenMX Ver. 3.8.5 Copyright (C), 2002-2009, T.Ozaki OpenMX comes with ABSOLUTELY NO WARRANTY. This is free software, and you are welcome to redistribute it under the constitution of the GNU-GPL. ******************************************************* ******************************************************* ******************************************************* read the input file and initializing ******************************************************* Your input file was normally read. The system includes 2 species and 4 atoms. ******************************************************* PAO and VPS ******************************************************* PAOs of species Mn were normally found. PAOs of species O were normally found. VPSs of species Mn were normally found. Mn_PBE13.vps is j-dependent. In case of scf.SpinOrbit.Coupling=off, j-dependent pseudo potentials are averaged by j-degeneracy, which corresponds to a scalar relativistic treatment. VPSs of species O were normally found. O_PBE13.vps is j-dependent. In case of scf.SpinOrbit.Coupling=off, j-dependent pseudo potentials are averaged by j-degeneracy, which corresponds to a scalar relativistic treatment. ******************************************************* Fourier transform of PAO and projectors of VNL ******************************************************* Fourier transform of pseudo atomic orbitals Fourier transform of non-local projectors Fourier transform of VNA separable projectors Fourier transform of VNA potentials Fourier transform of product of PAOs ******************************************************* Allocation of atoms to proccesors at MD_iter= 1 ******************************************************* proc = 0 # of atoms= 4 estimated weight= 4.00000 ******************************************************* Analysis of neighbors and setting of grids ******************************************************* TFNAN= 190 Average FNAN= 47.50000 TSNAN= 0 Average SNAN= 0.00000 CpyCell= 1 ct_AN= 1 FNAN SNAN 56 0 CpyCell= 1 ct_AN= 2 FNAN SNAN 55 0 CpyCell= 1 ct_AN= 3 FNAN SNAN 39 0 CpyCell= 1 ct_AN= 4 FNAN SNAN 40 0 TFNAN= 296 Average FNAN= 74.00000 TSNAN= 0 Average SNAN= 0.00000 CpyCell= 2 ct_AN= 1 FNAN SNAN 92 0 CpyCell= 2 ct_AN= 2 FNAN SNAN 92 0 CpyCell= 2 ct_AN= 3 FNAN SNAN 56 0 CpyCell= 2 ct_AN= 4 FNAN SNAN 56 0 TFNAN= 296 Average FNAN= 74.00000 TSNAN= 0 Average SNAN= 0.00000 CpyCell= 3 ct_AN= 1 FNAN SNAN 92 0 CpyCell= 3 ct_AN= 2 FNAN SNAN 92 0 CpyCell= 3 ct_AN= 3 FNAN SNAN 56 0 CpyCell= 3 ct_AN= 4 FNAN SNAN 56 0 TFNAN= 296 Average FNAN= 74.00000 TSNAN= 0 Average SNAN= 0.00000 CpyCell= 3 ct_AN= 1 FNAN SNAN 92 0 CpyCell= 3 ct_AN= 2 FNAN SNAN 92 0 CpyCell= 3 ct_AN= 3 FNAN SNAN 56 0 CpyCell= 3 ct_AN= 4 FNAN SNAN 56 0 The system is bulk. lattice vectors (bohr) A = 8.381000000000, 4.190500000000, 4.190500000000 B = 4.190500000000, 8.381000000000, 4.190500000000 C = 4.190500000000, 4.190500000000, 8.381000000000 reciprocal lattice vectors (bohr^-1) RA = 1.124540980882, -0.374846993627, -0.374846993627 RB = -0.374846993627, 1.124540980882, -0.374846993627 RC = -0.374846993627, -0.374846993627, 1.124540980882 Grid_Origin -4.819075000000 -5.866700000000 -6.914325000000 Cell_Volume = 294.345585170500 (Bohr^3) GridVol = 0.036793198146 (Bohr^3) Grid_Origin -4.819075000000 -5.866700000000 -6.914325000000 Cell_Volume = 294.345585170500 (Bohr^3) GridVol = 0.036793198146 (Bohr^3) Info. of cutoff energy and num. of grids lattice vectors (bohr) A = 8.381000000000, 4.190500000000, 4.190500000000 B = 4.190500000000, 8.381000000000, 4.190500000000 C = 4.190500000000, 4.190500000000, 8.381000000000 reciprocal lattice vectors (bohr^-1) RA = 1.124540980882, -0.374846993627, -0.374846993627 RB = -0.374846993627, 1.124540980882, -0.374846993627 RC = -0.374846993627, -0.374846993627, 1.124540980882 Required cutoff energy (Ryd) for 3D-grids = 150.0000 Used cutoff energy (Ryd) for 3D-grids = 154.5613, 154.5613, 154.5613 Num. of grids of a-, b-, and c-axes = 20, 20, 20 Grid_Origin -4.819075000000 -5.866700000000 -6.914325000000 Cell_Volume = 294.345585170500 (Bohr^3) GridVol = 0.036793198146 (Bohr^3) Cell vectors (bohr) of the grid cell (gtv) gtv_a = 0.419050000000, 0.209525000000, 0.209525000000 gtv_b = 0.209525000000, 0.419050000000, 0.209525000000 gtv_c = 0.209525000000, 0.209525000000, 0.419050000000 |gtv_a| = 0.513229338357 |gtv_b| = 0.513229338357 |gtv_c| = 0.513229338357 Num. of grids overlapping with atom 1 = 24591 Num. of grids overlapping with atom 2 = 24591 Num. of grids overlapping with atom 3 = 14239 Num. of grids overlapping with atom 4 = 14239 ******************************************************* SCF calculation at MD = 1 ******************************************************* Calculation of the overlap matrix Calculation of the nonlocal matrix Calculation of the VNA projector matrix ******************* MD= 1 SCF= 1 ******************* Solving the eigenvalue problem... KGrids1: -0.40000 -0.20000 0.00000 0.20000 0.40000 KGrids2: -0.40000 -0.20000 -0.00000 0.20000 0.40000 KGrids3: -0.40000 -0.20000 0.00000 0.20000 0.40000 Eigen, time=0.381180 DM, time=1.302304 1 Mn MulP 8.3996 5.5151 sum 13.9147 diff 2.8845 2 Mn MulP 5.5151 8.3996 sum 13.9147 diff -2.8845 3 O MulP 3.5426 3.5426 sum 7.0853 diff 0.0000 4 O MulP 3.5426 3.5426 sum 7.0853 diff -0.0000 Sum of MulP: up = 21.00000 down = 21.00000 total= 42.00000 ideal(neutral)= 42.00000 Total Spin Moment (muB) = -0.000000000000 Mixing_weight= 0.010000000000 Uele = -47.446430882756 dUele = 1.000000000000 NormRD = 1.000000000000 Criterion = 0.000000000100 ******************* MD= 1 SCF= 2 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... KGrids1: -0.40000 -0.20000 0.00000 0.20000 0.40000 KGrids2: -0.40000 -0.20000 -0.00000 0.20000 0.40000 KGrids3: -0.40000 -0.20000 0.00000 0.20000 0.40000 Eigen, time=0.383912 DM, time=1.303769 1 Mn MulP 8.4006 5.5211 sum 13.9216 diff 2.8795 2 Mn MulP 5.5211 8.4006 sum 13.9216 diff -2.8795 3 O MulP 3.5392 3.5392 sum 7.0784 diff 0.0000 4 O MulP 3.5392 3.5392 sum 7.0784 diff -0.0000 Sum of MulP: up = 21.00000 down = 21.00000 total= 42.00000 ideal(neutral)= 42.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.010000000000 Uele = -47.388946239838 dUele = 0.057484642918 NormRD = 1.281803641488 Criterion = 0.000000000100 ******************* MD= 1 SCF= 3 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... KGrids1: -0.40000 -0.20000 0.00000 0.20000 0.40000 KGrids2: -0.40000 -0.20000 -0.00000 0.20000 0.40000 KGrids3: -0.40000 -0.20000 0.00000 0.20000 0.40000 Eigen, time=0.381833 DM, time=1.298494 1 Mn MulP 8.1565 6.5729 sum 14.7294 diff 1.5837 2 Mn MulP 6.5729 8.1565 sum 14.7294 diff -1.5837 3 O MulP 3.1353 3.1353 sum 6.2706 diff 0.0000 4 O MulP 3.1353 3.1353 sum 6.2706 diff -0.0000 Sum of MulP: up = 21.00000 down = 21.00000 total= 42.00000 ideal(neutral)= 42.00000 Total Spin Moment (muB) = 0.000000000002 Mixing_weight= 0.010000000000 Uele = -42.080880472719 dUele = 5.308065767119 NormRD = 1.855558528122 Criterion = 0.000000000100 ******************* MD= 1 SCF= 4 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... KGrids1: -0.40000 -0.20000 0.00000 0.20000 0.40000 KGrids2: -0.40000 -0.20000 -0.00000 0.20000 0.40000 KGrids3: -0.40000 -0.20000 0.00000 0.20000 0.40000 Eigen, time=0.381834 DM, time=1.298515 1 Mn MulP 8.1531 6.5717 sum 14.7248 diff 1.5814 2 Mn MulP 6.5717 8.1531 sum 14.7248 diff -1.5814 3 O MulP 3.1376 3.1376 sum 6.2752 diff 0.0000 4 O MulP 3.1376 3.1376 sum 6.2752 diff -0.0000 Sum of MulP: up = 21.00000 down = 21.00000 total= 42.00000 ideal(neutral)= 42.00000 Total Spin Moment (muB) = 0.000000000001 Mixing_weight= 0.200000000000 Uele = -42.071166409717 dUele = 0.009714063002 NormRD = 1.837513443986 Criterion = 0.000000000100 ******************* MD= 1 SCF= 5 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... KGrids1: -0.40000 -0.20000 0.00000 0.20000 0.40000 KGrids2: -0.40000 -0.20000 -0.00000 0.20000 0.40000 KGrids3: -0.40000 -0.20000 0.00000 0.20000 0.40000 Eigen, time=0.382618 DM, time=1.305488 1 Mn MulP 7.7779 6.3316 sum 14.1095 diff 1.4463 2 Mn MulP 6.3316 7.7779 sum 14.1095 diff -1.4463 3 O MulP 3.4453 3.4453 sum 6.8905 diff 0.0000 4 O MulP 3.4453 3.4453 sum 6.8905 diff -0.0000 Sum of MulP: up = 21.00000 down = 21.00000 total= 42.00000 ideal(neutral)= 42.00000 Total Spin Moment (muB) = -0.000000000008 Mixing_weight= 0.200000000000 Uele = -42.388524951163 dUele = 0.317358541446 NormRD = 1.588488859014 Criterion = 0.000000000100 ******************* MD= 1 SCF= 6 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... KGrids1: -0.40000 -0.20000 0.00000 0.20000 0.40000 KGrids2: -0.40000 -0.20000 -0.00000 0.20000 0.40000 KGrids3: -0.40000 -0.20000 0.00000 0.20000 0.40000 Eigen, time=0.383258 DM, time=1.310612 1 Mn MulP 7.7245 6.3516 sum 14.0761 diff 1.3729 2 Mn MulP 6.3516 7.7245 sum 14.0761 diff -1.3729 3 O MulP 3.4619 3.4619 sum 6.9239 diff 0.0000 4 O MulP 3.4619 3.4619 sum 6.9239 diff -0.0000 Sum of MulP: up = 21.00000 down = 21.00000 total= 42.00000 ideal(neutral)= 42.00000 Total Spin Moment (muB) = 0.000000000050 Mixing_weight= 0.200000000000 Uele = -43.087402053613 dUele = 0.698877102450 NormRD = 1.272857928478 Criterion = 0.000000000100 ******************* MD= 1 SCF= 7 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... KGrids1: -0.40000 -0.20000 0.00000 0.20000 0.40000 KGrids2: -0.40000 -0.20000 -0.00000 0.20000 0.40000 KGrids3: -0.40000 -0.20000 0.00000 0.20000 0.40000 Eigen, time=0.390297 DM, time=1.286101 1 Mn MulP 7.6383 6.5548 sum 14.1931 diff 1.0835 2 Mn MulP 6.5548 7.6383 sum 14.1931 diff -1.0835 3 O MulP 3.4034 3.4034 sum 6.8069 diff -0.0000 4 O MulP 3.4034 3.4034 sum 6.8069 diff -0.0000 Sum of MulP: up = 21.00000 down = 21.00000 total= 42.00000 ideal(neutral)= 42.00000 Total Spin Moment (muB) = -0.000000002515 Mixing_weight= 0.200000000000 Uele = -44.410595020851 dUele = 1.323192967238 NormRD = 0.653325188342 Criterion = 0.000000000100 ******************* MD= 1 SCF= 8 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... KGrids1: -0.40000 -0.20000 0.00000 0.20000 0.40000 KGrids2: -0.40000 -0.20000 -0.00000 0.20000 0.40000 KGrids3: -0.40000 -0.20000 0.00000 0.20000 0.40000 Eigen, time=0.385397 DM, time=1.304869 1 Mn MulP 7.5690 6.4535 sum 14.0225 diff 1.1155 2 Mn MulP 6.4535 7.5690 sum 14.0225 diff -1.1155 3 O MulP 3.4888 3.4888 sum 6.9775 diff 0.0000 4 O MulP 3.4888 3.4888 sum 6.9775 diff 0.0000 Sum of MulP: up = 21.00000 down = 21.00000 total= 42.00000 ideal(neutral)= 42.00000 Total Spin Moment (muB) = 0.000000018108 Mixing_weight= 0.200000000000 Uele = -44.108449058899 dUele = 0.302145961952 NormRD = 0.325167465643 Criterion = 0.000000000100 ******************* MD= 1 SCF= 9 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... KGrids1: -0.40000 -0.20000 0.00000 0.20000 0.40000 KGrids2: -0.40000 -0.20000 -0.00000 0.20000 0.40000 KGrids3: -0.40000 -0.20000 0.00000 0.20000 0.40000 Eigen, time=0.386448 DM, time=1.285289 1 Mn MulP 7.5896 6.5331 sum 14.1227 diff 1.0564 2 Mn MulP 6.5331 7.5896 sum 14.1227 diff -1.0564 3 O MulP 3.4387 3.4387 sum 6.8773 diff -0.0000 4 O MulP 3.4387 3.4387 sum 6.8773 diff -0.0000 Sum of MulP: up = 21.00000 down = 21.00000 total= 42.00000 ideal(neutral)= 42.00000 Total Spin Moment (muB) = -0.000000291772 Mixing_weight= 0.200000000000 Uele = -44.260698992629 dUele = 0.152249933730 NormRD = 0.222909556937 Criterion = 0.000000000100 ******************* MD= 1 SCF=10 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... KGrids1: -0.40000 -0.20000 0.00000 0.20000 0.40000 KGrids2: -0.40000 -0.20000 -0.00000 0.20000 0.40000 KGrids3: -0.40000 -0.20000 0.00000 0.20000 0.40000 Eigen, time=0.383787 DM, time=1.291801 1 Mn MulP 7.5561 6.5027 sum 14.0588 diff 1.0534 2 Mn MulP 6.5027 7.5561 sum 14.0588 diff -1.0533 3 O MulP 3.4706 3.4706 sum 6.9412 diff 0.0000 4 O MulP 3.4706 3.4706 sum 6.9412 diff 0.0000 Sum of MulP: up = 21.00000 down = 21.00000 total= 42.00000 ideal(neutral)= 42.00000 Total Spin Moment (muB) = 0.000005860868 Mixing_weight= 0.200000000000 Uele = -44.189309184694 dUele = 0.071389807935 NormRD = 0.042997289733 Criterion = 0.000000000100 ******************* MD= 1 SCF=11 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... KGrids1: -0.40000 -0.20000 0.00000 0.20000 0.40000 KGrids2: -0.40000 -0.20000 -0.00000 0.20000 0.40000 KGrids3: -0.40000 -0.20000 0.00000 0.20000 0.40000 Eigen, time=0.381141 DM, time=1.296698 1 Mn MulP 7.5595 6.5179 sum 14.0774 diff 1.0417 2 Mn MulP 6.5177 7.5595 sum 14.0773 diff -1.0418 3 O MulP 3.4613 3.4613 sum 6.9226 diff -0.0000 4 O MulP 3.4613 3.4613 sum 6.9226 diff -0.0000 Sum of MulP: up = 20.99993 down = 21.00007 total= 42.00000 ideal(neutral)= 42.00000 Total Spin Moment (muB) = -0.000132828151 Mixing_weight= 0.200000000000 Uele = -44.203584060955 dUele = 0.014274876261 NormRD = 0.039946266280 Criterion = 0.000000000100 ******************* MD= 1 SCF=12 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... KGrids1: -0.40000 -0.20000 0.00000 0.20000 0.40000 KGrids2: -0.40000 -0.20000 -0.00000 0.20000 0.40000 KGrids3: -0.40000 -0.20000 0.00000 0.20000 0.40000 Eigen, time=0.382069 DM, time=1.294604 1 Mn MulP 7.5573 6.5152 sum 14.0725 diff 1.0421 2 Mn MulP 6.5173 7.5574 sum 14.0748 diff -1.0401 3 O MulP 3.4632 3.4631 sum 6.9264 diff 0.0001 4 O MulP 3.4632 3.4631 sum 6.9264 diff 0.0001 Sum of MulP: up = 21.00107 down = 20.99893 total= 42.00000 ideal(neutral)= 42.00000 Total Spin Moment (muB) = 0.002138463303 Mixing_weight= 0.200000000000 Uele = -44.193826964239 dUele = 0.009757096716 NormRD = 0.018267366516 Criterion = 0.000000000100 ******************* MD= 1 SCF=13 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... KGrids1: -0.40000 -0.20000 0.00000 0.20000 0.40000 KGrids2: -0.40000 -0.20000 -0.00000 0.20000 0.40000 KGrids3: -0.40000 -0.20000 0.00000 0.20000 0.40000 Eigen, time=0.384169 DM, time=1.293294 1 Mn MulP 7.5573 6.5423 sum 14.0996 diff 1.0150 2 Mn MulP 6.4847 7.5535 sum 14.0382 diff -1.0688 3 O MulP 3.4643 3.4668 sum 6.9311 diff -0.0026 4 O MulP 3.4643 3.4668 sum 6.9311 diff -0.0026 Sum of MulP: up = 20.97049 down = 21.02951 total= 42.00000 ideal(neutral)= 42.00000 Total Spin Moment (muB) = -0.059013733807 Mixing_weight= 0.200000000000 Uele = -44.188698042964 dUele = 0.005128921275 NormRD = 0.052739802194 Criterion = 0.000000000100 ******************* MD= 1 SCF=14 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... KGrids1: -0.40000 -0.20000 0.00000 0.20000 0.40000 KGrids2: -0.40000 -0.20000 -0.00000 0.20000 0.40000 KGrids3: -0.40000 -0.20000 0.00000 0.20000 0.40000 Eigen, time=0.384286 DM, time=1.288103 1 Mn MulP 7.5553 6.5127 sum 14.0680 diff 1.0427 2 Mn MulP 6.5137 7.5554 sum 14.0691 diff -1.0417 3 O MulP 3.4657 3.4657 sum 6.9314 diff 0.0000 4 O MulP 3.4657 3.4657 sum 6.9314 diff 0.0000 Sum of MulP: up = 21.00052 down = 20.99948 total= 42.00000 ideal(neutral)= 42.00000 Total Spin Moment (muB) = 0.001033706497 Mixing_weight= 0.200000000000 Uele = -44.187989045101 dUele = 0.000708997864 NormRD = 0.003091975154 Criterion = 0.000000000100 ******************* MD= 1 SCF=15 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... KGrids1: -0.40000 -0.20000 0.00000 0.20000 0.40000 KGrids2: -0.40000 -0.20000 -0.00000 0.20000 0.40000 KGrids3: -0.40000 -0.20000 0.00000 0.20000 0.40000 Eigen, time=0.382549 DM, time=1.284183 1 Mn MulP 7.5553 6.5134 sum 14.0688 diff 1.0419 2 Mn MulP 6.5126 7.5553 sum 14.0679 diff -1.0427 3 O MulP 3.4658 3.4659 sum 6.9317 diff -0.0000 4 O MulP 3.4658 3.4659 sum 6.9317 diff -0.0000 Sum of MulP: up = 20.99956 down = 21.00044 total= 42.00000 ideal(neutral)= 42.00000 Total Spin Moment (muB) = -0.000874046618 Mixing_weight= 0.200000000000 Uele = -44.187152980405 dUele = 0.000836064695 NormRD = 0.001535117737 Criterion = 0.000000000100 ******************* MD= 1 SCF=16 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... KGrids1: -0.40000 -0.20000 0.00000 0.20000 0.40000 KGrids2: -0.40000 -0.20000 -0.00000 0.20000 0.40000 KGrids3: -0.40000 -0.20000 0.00000 0.20000 0.40000 Eigen, time=0.386734 DM, time=1.283611 1 Mn MulP 7.5553 6.5129 sum 14.0682 diff 1.0423 2 Mn MulP 6.5130 7.5553 sum 14.0682 diff -1.0423 3 O MulP 3.4659 3.4659 sum 6.9318 diff 0.0000 4 O MulP 3.4659 3.4659 sum 6.9318 diff 0.0000 Sum of MulP: up = 21.00001 down = 20.99999 total= 42.00000 ideal(neutral)= 42.00000 Total Spin Moment (muB) = 0.000019022956 Mixing_weight= 0.200000000000 Uele = -44.187630012042 dUele = 0.000477031637 NormRD = 0.000364683834 Criterion = 0.000000000100 ******************* MD= 1 SCF=17 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... KGrids1: -0.40000 -0.20000 0.00000 0.20000 0.40000 KGrids2: -0.40000 -0.20000 -0.00000 0.20000 0.40000 KGrids3: -0.40000 -0.20000 0.00000 0.20000 0.40000 Eigen, time=0.383375 DM, time=1.285146 1 Mn MulP 7.5553 6.5129 sum 14.0682 diff 1.0424 2 Mn MulP 6.5130 7.5553 sum 14.0683 diff -1.0423 3 O MulP 3.4659 3.4659 sum 6.9317 diff 0.0000 4 O MulP 3.4659 3.4659 sum 6.9317 diff 0.0000 Sum of MulP: up = 21.00005 down = 20.99995 total= 42.00000 ideal(neutral)= 42.00000 Total Spin Moment (muB) = 0.000101435590 Mixing_weight= 0.200000000000 Uele = -44.187630380269 dUele = 0.000000368227 NormRD = 0.000141846811 Criterion = 0.000000000100 ******************* MD= 1 SCF=18 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... KGrids1: -0.40000 -0.20000 0.00000 0.20000 0.40000 KGrids2: -0.40000 -0.20000 -0.00000 0.20000 0.40000 KGrids3: -0.40000 -0.20000 0.00000 0.20000 0.40000 Eigen, time=0.381761 DM, time=1.288358 1 Mn MulP 7.5553 6.5130 sum 14.0683 diff 1.0423 2 Mn MulP 6.5130 7.5553 sum 14.0683 diff -1.0423 3 O MulP 3.4659 3.4659 sum 6.9317 diff -0.0000 4 O MulP 3.4659 3.4659 sum 6.9317 diff -0.0000 Sum of MulP: up = 20.99999 down = 21.00001 total= 42.00000 ideal(neutral)= 42.00000 Total Spin Moment (muB) = -0.000017890362 Mixing_weight= 0.200000000000 Uele = -44.187676135294 dUele = 0.000045755024 NormRD = 0.000059615530 Criterion = 0.000000000100 ******************* MD= 1 SCF=19 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... KGrids1: -0.40000 -0.20000 0.00000 0.20000 0.40000 KGrids2: -0.40000 -0.20000 -0.00000 0.20000 0.40000 KGrids3: -0.40000 -0.20000 0.00000 0.20000 0.40000 Eigen, time=0.384868 DM, time=1.287332 1 Mn MulP 7.5553 6.5130 sum 14.0683 diff 1.0423 2 Mn MulP 6.5130 7.5553 sum 14.0683 diff -1.0423 3 O MulP 3.4659 3.4659 sum 6.9317 diff -0.0000 4 O MulP 3.4659 3.4659 sum 6.9317 diff -0.0000 Sum of MulP: up = 20.99999 down = 21.00001 total= 42.00000 ideal(neutral)= 42.00000 Total Spin Moment (muB) = -0.000012235495 Mixing_weight= 0.200000000000 Uele = -44.187667627224 dUele = 0.000008508069 NormRD = 0.000036491428 Criterion = 0.000000000100 ******************* MD= 1 SCF=20 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... KGrids1: -0.40000 -0.20000 0.00000 0.20000 0.40000 KGrids2: -0.40000 -0.20000 -0.00000 0.20000 0.40000 KGrids3: -0.40000 -0.20000 0.00000 0.20000 0.40000 Eigen, time=0.384061 DM, time=1.289189 1 Mn MulP 7.5553 6.5130 sum 14.0683 diff 1.0423 2 Mn MulP 6.5130 7.5553 sum 14.0683 diff -1.0423 3 O MulP 3.4659 3.4659 sum 6.9317 diff -0.0000 4 O MulP 3.4659 3.4659 sum 6.9317 diff -0.0000 Sum of MulP: up = 20.99998 down = 21.00002 total= 42.00000 ideal(neutral)= 42.00000 Total Spin Moment (muB) = -0.000045491477 Mixing_weight= 0.200000000000 Uele = -44.187679727226 dUele = 0.000012100002 NormRD = 0.000108968348 Criterion = 0.000000000100 ******************* MD= 1 SCF=21 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... KGrids1: -0.40000 -0.20000 0.00000 0.20000 0.40000 KGrids2: -0.40000 -0.20000 -0.00000 0.20000 0.40000 KGrids3: -0.40000 -0.20000 0.00000 0.20000 0.40000 Eigen, time=0.384375 DM, time=1.289585 1 Mn MulP 7.5553 6.5130 sum 14.0683 diff 1.0423 2 Mn MulP 6.5130 7.5553 sum 14.0683 diff -1.0423 3 O MulP 3.4659 3.4659 sum 6.9317 diff -0.0000 4 O MulP 3.4659 3.4659 sum 6.9317 diff -0.0000 Sum of MulP: up = 21.00000 down = 21.00000 total= 42.00000 ideal(neutral)= 42.00000 Total Spin Moment (muB) = -0.000003340249 Mixing_weight= 0.200000000000 Uele = -44.187666990287 dUele = 0.000012736939 NormRD = 0.000021654288 Criterion = 0.000000000100 ******************* MD= 1 SCF=22 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... KGrids1: -0.40000 -0.20000 0.00000 0.20000 0.40000 KGrids2: -0.40000 -0.20000 -0.00000 0.20000 0.40000 KGrids3: -0.40000 -0.20000 0.00000 0.20000 0.40000 Eigen, time=0.384873 DM, time=1.312871 1 Mn MulP 7.5553 6.5130 sum 14.0683 diff 1.0423 2 Mn MulP 6.5130 7.5553 sum 14.0683 diff -1.0423 3 O MulP 3.4659 3.4659 sum 6.9317 diff -0.0000 4 O MulP 3.4659 3.4659 sum 6.9317 diff -0.0000 Sum of MulP: up = 21.00000 down = 21.00000 total= 42.00000 ideal(neutral)= 42.00000 Total Spin Moment (muB) = -0.000000484833 Mixing_weight= 0.200000000000 Uele = -44.187663042014 dUele = 0.000003948273 NormRD = 0.000004848821 Criterion = 0.000000000100 ******************* MD= 1 SCF=23 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... KGrids1: -0.40000 -0.20000 0.00000 0.20000 0.40000 KGrids2: -0.40000 -0.20000 -0.00000 0.20000 0.40000 KGrids3: -0.40000 -0.20000 0.00000 0.20000 0.40000 Eigen, time=0.382054 DM, time=1.293002 1 Mn MulP 7.5553 6.5130 sum 14.0683 diff 1.0423 2 Mn MulP 6.5130 7.5553 sum 14.0683 diff -1.0423 3 O MulP 3.4659 3.4659 sum 6.9317 diff 0.0000 4 O MulP 3.4659 3.4659 sum 6.9317 diff 0.0000 Sum of MulP: up = 21.00000 down = 21.00000 total= 42.00000 ideal(neutral)= 42.00000 Total Spin Moment (muB) = 0.000000143476 Mixing_weight= 0.200000000000 Uele = -44.187662055453 dUele = 0.000000986562 NormRD = 0.000002698932 Criterion = 0.000000000100 ******************* MD= 1 SCF=24 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... KGrids1: -0.40000 -0.20000 0.00000 0.20000 0.40000 KGrids2: -0.40000 -0.20000 -0.00000 0.20000 0.40000 KGrids3: -0.40000 -0.20000 0.00000 0.20000 0.40000 Eigen, time=0.382366 DM, time=1.284873 1 Mn MulP 7.5553 6.5130 sum 14.0683 diff 1.0423 2 Mn MulP 6.5130 7.5553 sum 14.0683 diff -1.0423 3 O MulP 3.4659 3.4659 sum 6.9317 diff 0.0000 4 O MulP 3.4659 3.4659 sum 6.9317 diff 0.0000 Sum of MulP: up = 21.00000 down = 21.00000 total= 42.00000 ideal(neutral)= 42.00000 Total Spin Moment (muB) = 0.000000119820 Mixing_weight= 0.200000000000 Uele = -44.187661887169 dUele = 0.000000168284 NormRD = 0.000001901164 Criterion = 0.000000000100 ******************* MD= 1 SCF=25 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... KGrids1: -0.40000 -0.20000 0.00000 0.20000 0.40000 KGrids2: -0.40000 -0.20000 -0.00000 0.20000 0.40000 KGrids3: -0.40000 -0.20000 0.00000 0.20000 0.40000 Eigen, time=0.382460 DM, time=1.286405 1 Mn MulP 7.5553 6.5130 sum 14.0683 diff 1.0423 2 Mn MulP 6.5130 7.5553 sum 14.0683 diff -1.0423 3 O MulP 3.4659 3.4659 sum 6.9317 diff -0.0000 4 O MulP 3.4659 3.4659 sum 6.9317 diff -0.0000 Sum of MulP: up = 21.00000 down = 21.00000 total= 42.00000 ideal(neutral)= 42.00000 Total Spin Moment (muB) = -0.000000082571 Mixing_weight= 0.200000000000 Uele = -44.187661880696 dUele = 0.000000006473 NormRD = 0.000000961329 Criterion = 0.000000000100 ******************* MD= 1 SCF=26 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... KGrids1: -0.40000 -0.20000 0.00000 0.20000 0.40000 KGrids2: -0.40000 -0.20000 -0.00000 0.20000 0.40000 KGrids3: -0.40000 -0.20000 0.00000 0.20000 0.40000 Eigen, time=0.381341 DM, time=1.285062 1 Mn MulP 7.5553 6.5130 sum 14.0683 diff 1.0423 2 Mn MulP 6.5130 7.5553 sum 14.0683 diff -1.0423 3 O MulP 3.4659 3.4659 sum 6.9317 diff 0.0000 4 O MulP 3.4659 3.4659 sum 6.9317 diff 0.0000 Sum of MulP: up = 21.00000 down = 21.00000 total= 42.00000 ideal(neutral)= 42.00000 Total Spin Moment (muB) = 0.000000007668 Mixing_weight= 0.200000000000 Uele = -44.187661610980 dUele = 0.000000269717 NormRD = 0.000000471611 Criterion = 0.000000000100 ******************* MD= 1 SCF=27 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... KGrids1: -0.40000 -0.20000 0.00000 0.20000 0.40000 KGrids2: -0.40000 -0.20000 -0.00000 0.20000 0.40000 KGrids3: -0.40000 -0.20000 0.00000 0.20000 0.40000 Eigen, time=0.383730 DM, time=1.290708 1 Mn MulP 7.5553 6.5130 sum 14.0683 diff 1.0423 2 Mn MulP 6.5130 7.5553 sum 14.0683 diff -1.0423 3 O MulP 3.4659 3.4659 sum 6.9317 diff -0.0000 4 O MulP 3.4659 3.4659 sum 6.9317 diff -0.0000 Sum of MulP: up = 21.00000 down = 21.00000 total= 42.00000 ideal(neutral)= 42.00000 Total Spin Moment (muB) = -0.000000010232 Mixing_weight= 0.200000000000 Uele = -44.187661602569 dUele = 0.000000008411 NormRD = 0.000000171412 Criterion = 0.000000000100 ******************* MD= 1 SCF=28 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... KGrids1: -0.40000 -0.20000 0.00000 0.20000 0.40000 KGrids2: -0.40000 -0.20000 -0.00000 0.20000 0.40000 KGrids3: -0.40000 -0.20000 0.00000 0.20000 0.40000 Eigen, time=0.383083 DM, time=1.297602 1 Mn MulP 7.5553 6.5130 sum 14.0683 diff 1.0423 2 Mn MulP 6.5130 7.5553 sum 14.0683 diff -1.0423 3 O MulP 3.4659 3.4659 sum 6.9317 diff -0.0000 4 O MulP 3.4659 3.4659 sum 6.9317 diff -0.0000 Sum of MulP: up = 21.00000 down = 21.00000 total= 42.00000 ideal(neutral)= 42.00000 Total Spin Moment (muB) = -0.000000056029 Mixing_weight= 0.200000000000 Uele = -44.187661606229 dUele = 0.000000003660 NormRD = 0.000000187343 Criterion = 0.000000000100 ******************* MD= 1 SCF=29 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... KGrids1: -0.40000 -0.20000 0.00000 0.20000 0.40000 KGrids2: -0.40000 -0.20000 -0.00000 0.20000 0.40000 KGrids3: -0.40000 -0.20000 0.00000 0.20000 0.40000 Eigen, time=0.383385 DM, time=1.285487 1 Mn MulP 7.5553 6.5130 sum 14.0683 diff 1.0423 2 Mn MulP 6.5130 7.5553 sum 14.0683 diff -1.0423 3 O MulP 3.4659 3.4659 sum 6.9317 diff -0.0000 4 O MulP 3.4659 3.4659 sum 6.9317 diff -0.0000 Sum of MulP: up = 21.00000 down = 21.00000 total= 42.00000 ideal(neutral)= 42.00000 Total Spin Moment (muB) = -0.000000041208 Mixing_weight= 0.200000000000 Uele = -44.187661585190 dUele = 0.000000021039 NormRD = 0.000000052280 Criterion = 0.000000000100 ******************* MD= 1 SCF=30 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... KGrids1: -0.40000 -0.20000 0.00000 0.20000 0.40000 KGrids2: -0.40000 -0.20000 -0.00000 0.20000 0.40000 KGrids3: -0.40000 -0.20000 0.00000 0.20000 0.40000 Eigen, time=0.383745 DM, time=1.297795 1 Mn MulP 7.5553 6.5130 sum 14.0683 diff 1.0423 2 Mn MulP 6.5130 7.5553 sum 14.0683 diff -1.0423 3 O MulP 3.4659 3.4659 sum 6.9317 diff 0.0000 4 O MulP 3.4659 3.4659 sum 6.9317 diff 0.0000 Sum of MulP: up = 21.00000 down = 21.00000 total= 42.00000 ideal(neutral)= 42.00000 Total Spin Moment (muB) = 0.000000007523 Mixing_weight= 0.200000000000 Uele = -44.187661589022 dUele = 0.000000003832 NormRD = 0.000000010639 Criterion = 0.000000000100 ******************* MD= 1 SCF=31 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... KGrids1: -0.40000 -0.20000 0.00000 0.20000 0.40000 KGrids2: -0.40000 -0.20000 -0.00000 0.20000 0.40000 KGrids3: -0.40000 -0.20000 0.00000 0.20000 0.40000 Eigen, time=0.381649 DM, time=1.287605 1 Mn MulP 7.5553 6.5130 sum 14.0683 diff 1.0423 2 Mn MulP 6.5130 7.5553 sum 14.0683 diff -1.0423 3 O MulP 3.4659 3.4659 sum 6.9317 diff 0.0000 4 O MulP 3.4659 3.4659 sum 6.9317 diff 0.0000 Sum of MulP: up = 21.00000 down = 21.00000 total= 42.00000 ideal(neutral)= 42.00000 Total Spin Moment (muB) = 0.000000001691 Mixing_weight= 0.200000000000 Uele = -44.187661589432 dUele = 0.000000000410 NormRD = 0.000000001886 Criterion = 0.000000000100 ******************* MD= 1 SCF=32 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... KGrids1: -0.40000 -0.20000 0.00000 0.20000 0.40000 KGrids2: -0.40000 -0.20000 -0.00000 0.20000 0.40000 KGrids3: -0.40000 -0.20000 0.00000 0.20000 0.40000 Eigen, time=0.381803 DM, time=1.289376 1 Mn MulP 7.5553 6.5130 sum 14.0683 diff 1.0423 2 Mn MulP 6.5130 7.5553 sum 14.0683 diff -1.0423 3 O MulP 3.4659 3.4659 sum 6.9317 diff -0.0000 4 O MulP 3.4659 3.4659 sum 6.9317 diff 0.0000 Sum of MulP: up = 21.00000 down = 21.00000 total= 42.00000 ideal(neutral)= 42.00000 Total Spin Moment (muB) = 0.000000000234 Mixing_weight= 0.200000000000 Uele = -44.187661589584 dUele = 0.000000000151 NormRD = 0.000000000397 Criterion = 0.000000000100 ******************* MD= 1 SCF=33 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... KGrids1: -0.40000 -0.20000 0.00000 0.20000 0.40000 KGrids2: -0.40000 -0.20000 -0.00000 0.20000 0.40000 KGrids3: -0.40000 -0.20000 0.00000 0.20000 0.40000 Eigen, time=0.384240 DM, time=1.287448 1 Mn MulP 7.5553 6.5130 sum 14.0683 diff 1.0423 2 Mn MulP 6.5130 7.5553 sum 14.0683 diff -1.0423 3 O MulP 3.4659 3.4659 sum 6.9317 diff -0.0000 4 O MulP 3.4659 3.4659 sum 6.9317 diff 0.0000 Sum of MulP: up = 21.00000 down = 21.00000 total= 42.00000 ideal(neutral)= 42.00000 Total Spin Moment (muB) = 0.000000000182 Mixing_weight= 0.200000000000 Uele = -44.187661589598 dUele = 0.000000000015 NormRD = 0.000000000317 Criterion = 0.000000000100 Force calculation Force calculation #1 Force calculation #2 Force calculation #3 Force calculation #4 Force calculation #5 Total Energy Force calculation #6 Force calculation #7 ******************************************************* Dipole moment (Debye) ******************************************************* Absolute D 40.15411378 Dx Dy Dz Total -29.31745605 -1.94882147 -27.36862655 Core 287.58223768 223.67507375 63.90716393 Electron -316.89969373 -225.62389522 -91.27579048 Back ground -0.00000000 -0.00000000 -0.00000000 ******************************************************* Total Energy (Hartree) at MD = 1 ******************************************************* Uele = -44.187661589598 Ukin = 133.166815543168 UH0 = -2588.591039340980 UH1 = 0.198260503948 Una = -135.548901047240 Unl = -4.734453863164 Uxc0 = -16.912293531311 Uxc1 = -16.912293531320 Ucore = 2386.383601473770 Uhub = 0.000000000000 Ucs = 0.000000000000 Uzs = 0.000000000000 Uzo = 0.000000000000 Uef = 0.000000000000 UvdW = 0.000000000000 Utot = -242.950303793129 Note: Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW Uele: band energy Ukin: kinetic energy UH0: electric part of screened Coulomb energy UH1: difference electron-electron Coulomb energy Una: neutral atom potential energy Unl: non-local potential energy Uxc0: exchange-correlation energy for alpha spin Uxc1: exchange-correlation energy for beta spin Ucore: core-core Coulomb energy Uhub: LDA+U energy Ucs: constraint energy for spin orientation Uzs: Zeeman term for spin magnetic moment Uzo: Zeeman term for orbital magnetic moment Uef: electric energy by electric field UvdW: semi-empirical vdW energy (see also PRB 72, 045121(2005) for the energy contributions) ******************************************************* Computational times (s) at MD = 1 ******************************************************* DFT in total = 274.96553 Set_OLP_Kin = 6.24416 Set_Nonlocal = 9.71792 Set_ProExpn_VNA = 31.79934 Set_Hamiltonian = 11.37827 Poisson = 0.04774 diagonalization = 68.26707 Mixing_DM = 1.51993 Force = 125.36004 Total_Energy = 15.03077 Set_Aden_Grid = 0.02881 Set_Orbitals_Grid = 0.03816 Set_Density_Grid = 5.50970 RestartFileDFT = 0.00309 Mulliken_Charge = 0.01175 FFT(2D)_Density = 0.00000 ******************************************************* MD or geometry opt. at MD = 1 ******************************************************* outputting data on grids to files... *********************************************************** *********************************************************** Computational Time (second) *********************************************************** *********************************************************** Min_ID Min_Time Max_ID Max_Time Total Computational Time = 0 284.447 0 284.447 readfile = 0 8.655 0 8.655 truncation = 0 0.000 0 0.000 MD_pac = 0 0.000 0 0.000 OutData = 0 0.161 0 0.161 DFT = 0 274.966 0 274.966 *** In DFT *** Set_OLP_Kin = 0 6.244 0 6.244 Set_Nonlocal = 0 9.718 0 9.718 Set_ProExpn_VNA = 0 31.799 0 31.799 Set_Hamiltonian = 0 11.378 0 11.378 Poisson = 0 0.048 0 0.048 Diagonalization = 0 68.267 0 68.267 Mixing_DM = 0 1.520 0 1.520 Force = 0 125.360 0 125.360 Total_Energy = 0 15.031 0 15.031 Set_Aden_Grid = 0 0.029 0 0.029 Set_Orbitals_Grid = 0 0.038 0 0.038 Set_Density_Grid = 0 5.510 0 5.510 RestartFileDFT = 0 0.003 0 0.003 Mulliken_Charge = 0 0.012 0 0.012 FFT(2D)_Density = 0 0.000 0 0.000 Others = 0 0.009 0 0.009 The calculation was normally finished. ******************************************************* ******************************************************* Welcome to OpenMX Ver. 3.8.5 Copyright (C), 2002-2009, T.Ozaki OpenMX comes with ABSOLUTELY NO WARRANTY. This is free software, and you are welcome to redistribute it under the constitution of the GNU-GPL. ******************************************************* ******************************************************* ******************************************************* read the input file and initializing ******************************************************* Automatic determination of Kerker_factor: 0.490542671827 Your input file was normally read. The system includes 2 species and 2 atoms. ******************************************************* PAO and VPS ******************************************************* PAOs of species Ga were normally found. PAOs of species As were normally found. VPSs of species Ga were normally found. Ga_PBE13.vps is j-dependent. VPSs of species As were normally found. As_PBE13.vps is j-dependent. ******************************************************* Fourier transform of PAO and projectors of VNL ******************************************************* Fourier transform of pseudo atomic orbitals Fourier transform of non-local projectors Fourier transform of VNA separable projectors Fourier transform of VNA potentials Fourier transform of product of PAOs ******************************************************* Allocation of atoms to proccesors at MD_iter= 1 ******************************************************* proc = 0 # of atoms= 2 estimated weight= 2.00000 ******************************************************* Analysis of neighbors and setting of grids ******************************************************* TFNAN= 94 Average FNAN= 47.00000 TSNAN= 0 Average SNAN= 0.00000 CpyCell= 1 ct_AN= 1 FNAN SNAN 47 0 CpyCell= 1 ct_AN= 2 FNAN SNAN 47 0 TFNAN= 172 Average FNAN= 86.00000 TSNAN= 0 Average SNAN= 0.00000 CpyCell= 2 ct_AN= 1 FNAN SNAN 86 0 CpyCell= 2 ct_AN= 2 FNAN SNAN 86 0 TFNAN= 172 Average FNAN= 86.00000 TSNAN= 0 Average SNAN= 0.00000 CpyCell= 3 ct_AN= 1 FNAN SNAN 86 0 CpyCell= 3 ct_AN= 2 FNAN SNAN 86 0 TFNAN= 172 Average FNAN= 86.00000 TSNAN= 0 Average SNAN= 0.00000 CpyCell= 3 ct_AN= 1 FNAN SNAN 86 0 CpyCell= 3 ct_AN= 2 FNAN SNAN 86 0 The system is bulk. lattice vectors (bohr) A = 5.338475917735, 5.338475917735, 0.000000000000 B = 5.338475917735, 0.000000000000, 5.338475917735 C = 0.000000000000, 5.338475917735, 5.338475917735 reciprocal lattice vectors (bohr^-1) RA = 0.588481188639, 0.588481188639, -0.588481188639 RB = 0.588481188639, -0.588481188639, 0.588481188639 RC = -0.588481188639, 0.588481188639, 0.588481188639 Grid_Origin -3.781420441729 -3.781420441729 -3.781420441729 Cell_Volume = 304.285921694952 (Bohr^3) GridVol = 0.022011423734 (Bohr^3) Grid_Origin -3.781420441729 -3.781420441729 -3.781420441729 Cell_Volume = 304.285921694952 (Bohr^3) GridVol = 0.022011423734 (Bohr^3) Info. of cutoff energy and num. of grids lattice vectors (bohr) A = 5.338475917735, 5.338475917735, 0.000000000000 B = 5.338475917735, 0.000000000000, 5.338475917735 C = 0.000000000000, 5.338475917735, 5.338475917735 reciprocal lattice vectors (bohr^-1) RA = 0.588481188639, 0.588481188639, -0.588481188639 RB = 0.588481188639, -0.588481188639, 0.588481188639 RC = -0.588481188639, 0.588481188639, 0.588481188639 Required cutoff energy (Ryd) for 3D-grids = 150.0000 Used cutoff energy (Ryd) for 3D-grids = 149.6060, 149.6060, 149.6060 Num. of grids of a-, b-, and c-axes = 24, 24, 24 Grid_Origin -3.781420441729 -3.781420441729 -3.781420441729 Cell_Volume = 304.285921694952 (Bohr^3) GridVol = 0.022011423734 (Bohr^3) Cell vectors (bohr) of the grid cell (gtv) gtv_a = 0.222436496572, 0.222436496572, 0.000000000000 gtv_b = 0.222436496572, 0.000000000000, 0.222436496572 gtv_c = 0.000000000000, 0.222436496572, 0.222436496572 |gtv_a| = 0.314572710219 |gtv_b| = 0.314572710219 |gtv_c| = 0.314572710219 Num. of grids overlapping with atom 1 = 65520 Num. of grids overlapping with atom 2 = 65520 ******************************************************* SCF calculation at MD = 1 ******************************************************* Calculation of the overlap matrix Calculation of the nonlocal matrix Calculation of the VNA projector matrix ******************* MD= 1 SCF= 1 ******************* Solving the eigenvalue problem... KGrids1: -0.42857 -0.28571 -0.14286 0.00000 0.14286 0.28572 0.42857 KGrids2: -0.42857 -0.28572 -0.14286 -0.00000 0.14286 0.28571 0.42857 KGrids3: -0.42857 -0.28571 -0.14286 0.00000 0.14286 0.28572 0.42857 Eigen, time=1.384086 DM, time=4.483141 1 Ga MulP 6.39 6.39 sum 12.79 diff 0.00 ( 36.69 206.56) Ml 0.00 (143.30 26.57) Ml+s 0.00 (143.29 26.57) 2 As MulP 7.61 7.61 sum 15.21 diff 0.00 (143.31 26.56) Ml 0.00 (143.31 26.57) Ml+s 0.00 (143.31 26.56) Sum of MulP: up = 14.00000 down = 14.00000 total= 28.00000 ideal(neutral)= 28.00000 Total Spin Moment (muB) 0.000000000 Angles 143.303953714 26.566979353 Total Orbital Moment (muB) 0.000000001 Angles 143.300132836 26.565037577 Total Moment (muB) 0.000000001 Angles 143.300274821 26.565109728 Mixing_weight= 0.100000000000 Uele = -24.757084715321 dUele = 1.000000000000 NormRD = 1.000000000000 Criterion = 0.000000000100 ******************* MD= 1 SCF= 2 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... KGrids1: -0.42857 -0.28571 -0.14286 0.00000 0.14286 0.28572 0.42857 KGrids2: -0.42857 -0.28572 -0.14286 -0.00000 0.14286 0.28571 0.42857 KGrids3: -0.42857 -0.28571 -0.14286 0.00000 0.14286 0.28572 0.42857 Eigen, time=1.384989 DM, time=4.474111 1 Ga MulP 6.42 6.42 sum 12.84 diff 0.00 ( 33.89 203.98) Ml 0.00 (143.28 26.56) Ml+s 0.00 (142.29 27.38) 2 As MulP 7.58 7.58 sum 15.16 diff 0.00 (145.47 24.58) Ml 0.00 (143.28 26.56) Ml+s 0.00 (143.95 25.98) Sum of MulP: up = 14.00000 down = 14.00000 total= 28.00000 ideal(neutral)= 28.00000 Total Spin Moment (muB) 0.000000000 Angles 143.225262779 26.540965227 Total Orbital Moment (muB) 0.000000001 Angles 143.280428737 26.560519553 Total Moment (muB) 0.000000001 Angles 143.278210158 26.559732152 Mixing_weight= 0.108039629762 Uele = -24.772940094677 dUele = 0.015855379356 NormRD = 0.272788765867 Criterion = 0.000000000100 ******************* MD= 1 SCF= 3 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... KGrids1: -0.42857 -0.28571 -0.14286 0.00000 0.14286 0.28572 0.42857 KGrids2: -0.42857 -0.28572 -0.14286 -0.00000 0.14286 0.28571 0.42857 KGrids3: -0.42857 -0.28571 -0.14286 0.00000 0.14286 0.28572 0.42857 Eigen, time=1.393901 DM, time=4.478252 1 Ga MulP 6.44 6.44 sum 12.88 diff 0.00 ( 30.90 201.25) Ml 0.00 (143.27 26.55) Ml+s 0.00 (141.16 28.10) 2 As MulP 7.56 7.56 sum 15.12 diff 0.00 (147.70 22.67) Ml 0.00 (143.26 26.56) Ml+s 0.00 (144.55 25.53) Sum of MulP: up = 14.00000 down = 14.00000 total= 28.00000 ideal(neutral)= 28.00000 Total Spin Moment (muB) 0.000000000 Angles 143.187464492 26.513328451 Total Orbital Moment (muB) 0.000000002 Angles 143.265921734 26.557310105 Total Moment (muB) 0.000000002 Angles 143.262556974 26.555420386 Mixing_weight= 0.385300982983 Uele = -24.791645405958 dUele = 0.018705311281 NormRD = 0.231404122543 Criterion = 0.000000000100 ******************* MD= 1 SCF= 4 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... KGrids1: -0.42857 -0.28571 -0.14286 0.00000 0.14286 0.28572 0.42857 KGrids2: -0.42857 -0.28572 -0.14286 -0.00000 0.14286 0.28571 0.42857 KGrids3: -0.42857 -0.28571 -0.14286 0.00000 0.14286 0.28572 0.42857 Eigen, time=1.403206 DM, time=4.460041 1 Ga MulP 6.50 6.50 sum 13.01 diff 0.00 ( 24.61 192.96) Ml 0.00 (143.25 26.54) Ml+s 0.00 (138.02 29.98) 2 As MulP 7.50 7.50 sum 14.99 diff 0.00 (151.98 17.97) Ml 0.00 (143.23 26.56) Ml+s 0.00 (145.51 24.74) Sum of MulP: up = 14.00000 down = 14.00000 total= 28.00000 ideal(neutral)= 28.00000 Total Spin Moment (muB) 0.000000000 Angles 143.127613344 26.477871645 Total Orbital Moment (muB) 0.000000002 Angles 143.235700240 26.553725891 Total Moment (muB) 0.000000003 Angles 143.230075278 26.549768072 Mixing_weight= 0.050000000000 Uele = -24.857567150407 dUele = 0.065921744449 NormRD = 0.066840997268 Criterion = 0.000000000100 ******************* MD= 1 SCF= 5 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... KGrids1: -0.42857 -0.28571 -0.14286 0.00000 0.14286 0.28572 0.42857 KGrids2: -0.42857 -0.28572 -0.14286 -0.00000 0.14286 0.28571 0.42857 KGrids3: -0.42857 -0.28571 -0.14286 0.00000 0.14286 0.28572 0.42857 Eigen, time=1.374589 DM, time=4.465516 1 Ga MulP 6.53 6.53 sum 13.06 diff 0.00 ( 15.73 74.68) Ml 0.00 (143.12 26.50) Ml+s 0.00 (124.12 32.74) 2 As MulP 7.47 7.47 sum 14.94 diff 0.00 (170.40 -39.00) Ml 0.00 (143.07 26.56) Ml+s 0.00 (150.12 22.53) Sum of MulP: up = 14.00000 down = 14.00000 total= 28.00000 ideal(neutral)= 28.00000 Total Spin Moment (muB) 0.000000000 Angles 142.551456305 26.259128355 Total Orbital Moment (muB) 0.000000003 Angles 143.088700608 26.539973957 Total Moment (muB) 0.000000003 Angles 143.058073574 26.523766292 Mixing_weight= 0.050000000000 Uele = -25.013260823152 dUele = 0.155693672745 NormRD = 0.002538264352 Criterion = 0.000000000100 ******************* MD= 1 SCF= 6 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... KGrids1: -0.42857 -0.28571 -0.14286 0.00000 0.14286 0.28572 0.42857 KGrids2: -0.42857 -0.28572 -0.14286 -0.00000 0.14286 0.28571 0.42857 KGrids3: -0.42857 -0.28571 -0.14286 0.00000 0.14286 0.28572 0.42857 Eigen, time=1.383653 DM, time=4.461023 1 Ga MulP 6.53 6.53 sum 13.06 diff 0.00 ( 14.93 80.67) Ml 0.00 (143.13 26.50) Ml+s 0.00 (124.52 33.05) 2 As MulP 7.47 7.47 sum 14.94 diff 0.00 (169.59 -32.76) Ml 0.00 (143.09 26.56) Ml+s 0.00 (149.82 22.51) Sum of MulP: up = 14.00000 down = 14.00000 total= 28.00000 ideal(neutral)= 28.00000 Total Spin Moment (muB) 0.000000000 Angles 142.610741186 26.357226770 Total Orbital Moment (muB) 0.000000003 Angles 143.103642587 26.541403796 Total Moment (muB) 0.000000003 Angles 143.075532083 26.530783985 Mixing_weight= 0.050000000000 Uele = -25.008449228874 dUele = 0.004811594277 NormRD = 0.000419145623 Criterion = 0.000000000100 ******************* MD= 1 SCF= 7 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... KGrids1: -0.42857 -0.28571 -0.14286 0.00000 0.14286 0.28572 0.42857 KGrids2: -0.42857 -0.28572 -0.14286 -0.00000 0.14286 0.28571 0.42857 KGrids3: -0.42857 -0.28571 -0.14286 0.00000 0.14286 0.28572 0.42857 Eigen, time=1.390288 DM, time=4.435777 1 Ga MulP 6.53 6.53 sum 13.06 diff 0.00 ( 15.50 82.14) Ml 0.00 (143.14 26.50) Ml+s 0.00 (124.68 33.38) 2 As MulP 7.47 7.47 sum 14.94 diff 0.00 (169.15 -34.02) Ml 0.00 (143.10 26.56) Ml+s 0.00 (149.80 22.30) Sum of MulP: up = 14.00000 down = 14.00000 total= 28.00000 ideal(neutral)= 28.00000 Total Spin Moment (muB) 0.000000000 Angles 142.652360000 26.401303701 Total Orbital Moment (muB) 0.000000003 Angles 143.112934204 26.541020102 Total Moment (muB) 0.000000003 Angles 143.086697430 26.532979580 Mixing_weight= 0.050000000000 Uele = -25.006828615001 dUele = 0.001620613874 NormRD = 0.000031298303 Criterion = 0.000000000100 ******************* MD= 1 SCF= 8 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... KGrids1: -0.42857 -0.28571 -0.14286 0.00000 0.14286 0.28572 0.42857 KGrids2: -0.42857 -0.28572 -0.14286 -0.00000 0.14286 0.28571 0.42857 KGrids3: -0.42857 -0.28571 -0.14286 0.00000 0.14286 0.28572 0.42857 Eigen, time=1.388331 DM, time=4.451179 1 Ga MulP 6.53 6.53 sum 13.06 diff 0.00 ( 15.65 83.45) Ml 0.00 (143.14 26.50) Ml+s 0.00 (124.82 33.54) 2 As MulP 7.47 7.47 sum 14.94 diff 0.00 (168.86 -33.73) Ml 0.00 (143.10 26.56) Ml+s 0.00 (149.74 22.22) Sum of MulP: up = 14.00000 down = 14.00000 total= 28.00000 ideal(neutral)= 28.00000 Total Spin Moment (muB) 0.000000000 Angles 142.660506177 26.406443680 Total Orbital Moment (muB) 0.000000003 Angles 143.115768201 26.540816962 Total Moment (muB) 0.000000003 Angles 143.089847587 26.533088931 Mixing_weight= 0.050000000000 Uele = -25.006834211007 dUele = 0.000005596006 NormRD = 0.000001114738 Criterion = 0.000000000100 ******************* MD= 1 SCF= 9 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... KGrids1: -0.42857 -0.28571 -0.14286 0.00000 0.14286 0.28572 0.42857 KGrids2: -0.42857 -0.28572 -0.14286 -0.00000 0.14286 0.28571 0.42857 KGrids3: -0.42857 -0.28571 -0.14286 0.00000 0.14286 0.28572 0.42857 Eigen, time=1.391797 DM, time=4.446817 1 Ga MulP 6.53 6.53 sum 13.06 diff 0.00 ( 15.65 83.79) Ml 0.00 (143.14 26.50) Ml+s 0.00 (124.86 33.57) 2 As MulP 7.47 7.47 sum 14.94 diff 0.00 (168.80 -33.52) Ml 0.00 (143.10 26.56) Ml+s 0.00 (149.72 22.20) Sum of MulP: up = 14.00000 down = 14.00000 total= 28.00000 ideal(neutral)= 28.00000 Total Spin Moment (muB) 0.000000000 Angles 142.663646330 26.406199809 Total Orbital Moment (muB) 0.000000003 Angles 143.115698275 26.540758344 Total Moment (muB) 0.000000003 Angles 143.089958113 26.533019487 Mixing_weight= 0.050000000000 Uele = -25.006831906777 dUele = 0.000002304230 NormRD = 0.000000240971 Criterion = 0.000000000100 ******************* MD= 1 SCF=10 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... KGrids1: -0.42857 -0.28571 -0.14286 0.00000 0.14286 0.28572 0.42857 KGrids2: -0.42857 -0.28572 -0.14286 -0.00000 0.14286 0.28571 0.42857 KGrids3: -0.42857 -0.28571 -0.14286 0.00000 0.14286 0.28572 0.42857 Eigen, time=1.381798 DM, time=4.449277 1 Ga MulP 6.53 6.53 sum 13.06 diff 0.00 ( 15.64 83.89) Ml 0.00 (143.14 26.50) Ml+s 0.00 (124.87 33.57) 2 As MulP 7.47 7.47 sum 14.94 diff 0.00 (168.79 -33.42) Ml 0.00 (143.10 26.56) Ml+s 0.00 (149.72 22.20) Sum of MulP: up = 14.00000 down = 14.00000 total= 28.00000 ideal(neutral)= 28.00000 Total Spin Moment (muB) 0.000000000 Angles 142.659606199 26.406193022 Total Orbital Moment (muB) 0.000000003 Angles 143.115743107 26.540762109 Total Moment (muB) 0.000000003 Angles 143.089773157 26.533022811 Mixing_weight= 0.050000000000 Uele = -25.006831994244 dUele = 0.000000087467 NormRD = 0.000000015057 Criterion = 0.000000000100 ******************* MD= 1 SCF=11 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... KGrids1: -0.42857 -0.28571 -0.14286 0.00000 0.14286 0.28572 0.42857 KGrids2: -0.42857 -0.28572 -0.14286 -0.00000 0.14286 0.28571 0.42857 KGrids3: -0.42857 -0.28571 -0.14286 0.00000 0.14286 0.28572 0.42857 Eigen, time=1.393485 DM, time=4.461178 1 Ga MulP 6.53 6.53 sum 13.06 diff 0.00 ( 15.63 83.94) Ml 0.00 (143.14 26.50) Ml+s 0.00 (124.87 33.57) 2 As MulP 7.47 7.47 sum 14.94 diff 0.00 (168.78 -33.39) Ml 0.00 (143.10 26.56) Ml+s 0.00 (149.72 22.20) Sum of MulP: up = 14.00000 down = 14.00000 total= 28.00000 ideal(neutral)= 28.00000 Total Spin Moment (muB) 0.000000000 Angles 142.660425046 26.406343348 Total Orbital Moment (muB) 0.000000003 Angles 143.115724640 26.540756073 Total Moment (muB) 0.000000003 Angles 143.089801765 26.533025730 Mixing_weight= 0.050000000000 Uele = -25.006832071155 dUele = 0.000000076911 NormRD = 0.000000001342 Criterion = 0.000000000100 ******************* MD= 1 SCF=12 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... KGrids1: -0.42857 -0.28571 -0.14286 0.00000 0.14286 0.28572 0.42857 KGrids2: -0.42857 -0.28572 -0.14286 -0.00000 0.14286 0.28571 0.42857 KGrids3: -0.42857 -0.28571 -0.14286 0.00000 0.14286 0.28572 0.42857 Eigen, time=1.403149 DM, time=4.505131 1 Ga MulP 6.53 6.53 sum 13.06 diff 0.00 ( 15.63 83.95) Ml 0.00 (143.14 26.50) Ml+s 0.00 (124.88 33.57) 2 As MulP 7.47 7.47 sum 14.94 diff 0.00 (168.78 -33.38) Ml 0.00 (143.10 26.56) Ml+s 0.00 (149.71 22.20) Sum of MulP: up = 14.00000 down = 14.00000 total= 28.00000 ideal(neutral)= 28.00000 Total Spin Moment (muB) 0.000000000 Angles 142.663208163 26.406031552 Total Orbital Moment (muB) 0.000000003 Angles 143.115724296 26.540752587 Total Moment (muB) 0.000000003 Angles 143.089958547 26.533004559 Mixing_weight= 0.050000000000 Uele = -25.006832075149 dUele = 0.000000003994 NormRD = 0.000000000282 Criterion = 0.000000000100 ******************* MD= 1 SCF=13 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... KGrids1: -0.42857 -0.28571 -0.14286 0.00000 0.14286 0.28572 0.42857 KGrids2: -0.42857 -0.28572 -0.14286 -0.00000 0.14286 0.28571 0.42857 KGrids3: -0.42857 -0.28571 -0.14286 0.00000 0.14286 0.28572 0.42857 Eigen, time=1.386633 DM, time=4.487189 1 Ga MulP 6.53 6.53 sum 13.06 diff 0.00 ( 15.63 83.96) Ml 0.00 (143.14 26.50) Ml+s 0.00 (124.88 33.57) 2 As MulP 7.47 7.47 sum 14.94 diff 0.00 (168.78 -33.37) Ml 0.00 (143.10 26.56) Ml+s 0.00 (149.71 22.20) Sum of MulP: up = 14.00000 down = 14.00000 total= 28.00000 ideal(neutral)= 28.00000 Total Spin Moment (muB) 0.000000000 Angles 142.667295204 26.405892518 Total Orbital Moment (muB) 0.000000003 Angles 143.115730131 26.540760960 Total Moment (muB) 0.000000003 Angles 143.090194537 26.533004449 Mixing_weight= 0.050000000000 Uele = -25.006832076286 dUele = 0.000000001137 NormRD = 0.000000000003 Criterion = 0.000000000100 ******************* MD= 1 SCF=14 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... KGrids1: -0.42857 -0.28571 -0.14286 0.00000 0.14286 0.28572 0.42857 KGrids2: -0.42857 -0.28572 -0.14286 -0.00000 0.14286 0.28571 0.42857 KGrids3: -0.42857 -0.28571 -0.14286 0.00000 0.14286 0.28572 0.42857 Eigen, time=1.394340 DM, time=4.569287 1 Ga MulP 6.53 6.53 sum 13.06 diff 0.00 ( 15.63 83.96) Ml 0.00 (143.14 26.50) Ml+s 0.00 (124.87 33.57) 2 As MulP 7.47 7.47 sum 14.94 diff 0.00 (168.78 -33.37) Ml 0.00 (143.10 26.56) Ml+s 0.00 (149.71 22.20) Sum of MulP: up = 14.00000 down = 14.00000 total= 28.00000 ideal(neutral)= 28.00000 Total Spin Moment (muB) 0.000000000 Angles 142.664929604 26.406417535 Total Orbital Moment (muB) 0.000000003 Angles 143.115729125 26.540749315 Total Moment (muB) 0.000000003 Angles 143.090060148 26.533023670 Mixing_weight= 0.050000000000 Uele = -25.006832076277 dUele = 0.000000000009 NormRD = 0.000000000000 Criterion = 0.000000000100 Force calculation Force calculation #1 Force calculation #2 Force calculation #3 Force calculation #4 Force calculation #5 Total Energy Force calculation #6 Force calculation #7 ******************************************************* Dipole moment (Debye) ******************************************************* Absolute D 0.88168887 Dx Dy Dz Total -0.50904330 -0.50904330 -0.50904330 Core 101.76794404 101.76794404 101.76794404 Electron -102.27698735 -102.27698735 -102.27698735 Back ground -0.00000000 -0.00000000 -0.00000000 ******************************************************* Total Energy (Hartree) at MD = 1 ******************************************************* Uele = -25.006832076277 Ukin = 188.308711806909 UH0 = -1800.873200360718 UH1 = 0.005892510372 Una = -121.370569258997 Unl = -60.390728538010 Uxc0 = -16.544959312003 Uxc1 = -16.544959235992 Ucore = 1644.494082264319 Uhub = 0.000000000000 Ucs = 0.000000000000 Uzs = 0.000000000000 Uzo = 0.000000000000 Uef = 0.000000000000 UvdW = 0.000000000000 Utot = -182.915730124119 Note: Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW Uele: band energy Ukin: kinetic energy UH0: electric part of screened Coulomb energy UH1: difference electron-electron Coulomb energy Una: neutral atom potential energy Unl: non-local potential energy Uxc0: exchange-correlation energy for alpha spin Uxc1: exchange-correlation energy for beta spin Ucore: core-core Coulomb energy Uhub: LDA+U energy Ucs: constraint energy for spin orientation Uzs: Zeeman term for spin magnetic moment Uzo: Zeeman term for orbital magnetic moment Uef: electric energy by electric field UvdW: semi-empirical vdW energy (see also PRB 72, 045121(2005) for the energy contributions) ******************************************************* Computational times (s) at MD = 1 ******************************************************* DFT in total = 181.72055 Set_OLP_Kin = 4.05210 Set_Nonlocal = 11.03204 Set_ProExpn_VNA = 12.05855 Set_Hamiltonian = 15.00608 Poisson = 0.01639 diagonalization = 82.32149 Mixing_DM = 0.30745 Force = 39.14209 Total_Energy = 9.92990 Set_Aden_Grid = 0.05500 Set_Orbitals_Grid = 0.06129 Set_Density_Grid = 7.47037 RestartFileDFT = 0.00807 Mulliken_Charge = 0.00520 FFT(2D)_Density = 0.05249 ******************************************************* MD or geometry opt. at MD = 1 ******************************************************* outputting data on grids to files... *********************************************************** *********************************************************** Computational Time (second) *********************************************************** *********************************************************** Min_ID Min_Time Max_ID Max_Time Total Computational Time = 0 194.232 0 194.232 readfile = 0 11.306 0 11.306 truncation = 0 0.000 0 0.000 MD_pac = 0 0.000 0 0.000 OutData = 0 0.169 0 0.169 DFT = 0 181.721 0 181.721 *** In DFT *** Set_OLP_Kin = 0 4.052 0 4.052 Set_Nonlocal = 0 11.032 0 11.032 Set_ProExpn_VNA = 0 12.059 0 12.059 Set_Hamiltonian = 0 15.006 0 15.006 Poisson = 0 0.016 0 0.016 Diagonalization = 0 82.321 0 82.321 Mixing_DM = 0 0.307 0 0.307 Force = 0 39.142 0 39.142 Total_Energy = 0 9.930 0 9.930 Set_Aden_Grid = 0 0.055 0 0.055 Set_Orbitals_Grid = 0 0.061 0 0.061 Set_Density_Grid = 0 7.470 0 7.470 RestartFileDFT = 0 0.008 0 0.008 Mulliken_Charge = 0 0.005 0 0.005 FFT(2D)_Density = 0 0.052 0 0.052 Others = 0 0.202 0 0.202 The calculation was normally finished. ******************************************************* ******************************************************* Welcome to OpenMX Ver. 3.8.5 Copyright (C), 2002-2009, T.Ozaki OpenMX comes with ABSOLUTELY NO WARRANTY. This is free software, and you are welcome to redistribute it under the constitution of the GNU-GPL. ******************************************************* ******************************************************* ******************************************************* read the input file and initializing ******************************************************* automatically determied UnitCell(Ang.) from atomic positions and Rc of PAOs (margin= 10.00%) 9.835284 0.000000 0.000000 0.000000 10.020619 0.000000 0.000000 0.000000 8.546322 widened unit cell to fit energy cutoff (Ang.) A = 10.200355 0.000000 0.000000 (80) B = 0.000000 10.200355 0.000000 (80) C = 0.000000 0.000000 8.925311 (70) Automatic determination of Kerker_factor: 1.812821005457 Your input file was normally read. The system includes 4 species and 10 atoms. ******************************************************* PAO and VPS ******************************************************* PAOs of species H were normally found. PAOs of species C were normally found. PAOs of species N were normally found. PAOs of species O were normally found. VPSs of species H were normally found. H_PBE13.vps is j-dependent. In case of scf.SpinOrbit.Coupling=off, j-dependent pseudo potentials are averaged by j-degeneracy, which corresponds to a scalar relativistic treatment. VPSs of species C were normally found. C_PBE13.vps is j-dependent. In case of scf.SpinOrbit.Coupling=off, j-dependent pseudo potentials are averaged by j-degeneracy, which corresponds to a scalar relativistic treatment. VPSs of species N were normally found. N_PBE13.vps is j-dependent. In case of scf.SpinOrbit.Coupling=off, j-dependent pseudo potentials are averaged by j-degeneracy, which corresponds to a scalar relativistic treatment. VPSs of species O were normally found. O_PBE13.vps is j-dependent. In case of scf.SpinOrbit.Coupling=off, j-dependent pseudo potentials are averaged by j-degeneracy, which corresponds to a scalar relativistic treatment. ******************************************************* Fourier transform of PAO and projectors of VNL ******************************************************* Fourier transform of pseudo atomic orbitals Fourier transform of non-local projectors Fourier transform of VNA separable projectors Fourier transform of VNA potentials Fourier transform of product of PAOs ******************************************************* Allocation of atoms to proccesors at MD_iter= 1 ******************************************************* proc = 0 # of atoms= 10 estimated weight= 10.00000 ******************************************************* Analysis of neighbors and setting of grids ******************************************************* TFNAN= 90 Average FNAN= 9.00000 TSNAN= 0 Average SNAN= 0.00000 CpyCell= 1 ct_AN= 1 FNAN SNAN 9 0 CpyCell= 1 ct_AN= 2 FNAN SNAN 9 0 CpyCell= 1 ct_AN= 3 FNAN SNAN 9 0 CpyCell= 1 ct_AN= 4 FNAN SNAN 9 0 CpyCell= 1 ct_AN= 5 FNAN SNAN 9 0 CpyCell= 1 ct_AN= 6 FNAN SNAN 9 0 CpyCell= 1 ct_AN= 7 FNAN SNAN 9 0 CpyCell= 1 ct_AN= 8 FNAN SNAN 9 0 CpyCell= 1 ct_AN= 9 FNAN SNAN 9 0 CpyCell= 1 ct_AN= 10 FNAN SNAN 9 0 TFNAN= 90 Average FNAN= 9.00000 TSNAN= 0 Average SNAN= 0.00000 CpyCell= 2 ct_AN= 1 FNAN SNAN 9 0 CpyCell= 2 ct_AN= 2 FNAN SNAN 9 0 CpyCell= 2 ct_AN= 3 FNAN SNAN 9 0 CpyCell= 2 ct_AN= 4 FNAN SNAN 9 0 CpyCell= 2 ct_AN= 5 FNAN SNAN 9 0 CpyCell= 2 ct_AN= 6 FNAN SNAN 9 0 CpyCell= 2 ct_AN= 7 FNAN SNAN 9 0 CpyCell= 2 ct_AN= 8 FNAN SNAN 9 0 CpyCell= 2 ct_AN= 9 FNAN SNAN 9 0 CpyCell= 2 ct_AN= 10 FNAN SNAN 9 0 TFNAN= 90 Average FNAN= 9.00000 TSNAN= 0 Average SNAN= 0.00000 CpyCell= 2 ct_AN= 1 FNAN SNAN 9 0 CpyCell= 2 ct_AN= 2 FNAN SNAN 9 0 CpyCell= 2 ct_AN= 3 FNAN SNAN 9 0 CpyCell= 2 ct_AN= 4 FNAN SNAN 9 0 CpyCell= 2 ct_AN= 5 FNAN SNAN 9 0 CpyCell= 2 ct_AN= 6 FNAN SNAN 9 0 CpyCell= 2 ct_AN= 7 FNAN SNAN 9 0 CpyCell= 2 ct_AN= 8 FNAN SNAN 9 0 CpyCell= 2 ct_AN= 9 FNAN SNAN 9 0 CpyCell= 2 ct_AN= 10 FNAN SNAN 9 0 The system is molecule. lattice vectors (bohr) A = 19.275875902519, 0.000000000000, 0.000000000000 B = 0.000000000000, 19.275875902519, 0.000000000000 C = 0.000000000000, 0.000000000000, 16.866391414704 reciprocal lattice vectors (bohr^-1) RA = 0.325961078965, 0.000000000000, 0.000000000000 RB = 0.000000000000, 0.325961078965, 0.000000000000 RC = 0.000000000000, 0.000000000000, 0.372526947389 Grid_Origin -9.517463726869 -9.517463348923 -8.312721671934 Cell_Volume = 6266.866136064820 (Bohr^3) GridVol = 0.013988540482 (Bohr^3) Grid_Origin -9.517463726869 -9.517463348923 -8.312721671934 Cell_Volume = 6266.866136064820 (Bohr^3) GridVol = 0.013988540482 (Bohr^3) Info. of cutoff energy and num. of grids lattice vectors (bohr) A = 19.275875902519, 0.000000000000, 0.000000000000 B = 0.000000000000, 19.275875902519, 0.000000000000 C = 0.000000000000, 0.000000000000, 16.866391414704 reciprocal lattice vectors (bohr^-1) RA = 0.325961078965, 0.000000000000, 0.000000000000 RB = 0.000000000000, 0.325961078965, 0.000000000000 RC = 0.000000000000, 0.000000000000, 0.372526947389 Required cutoff energy (Ryd) for 3D-grids = 170.0000 Used cutoff energy (Ryd) for 3D-grids = 170.0010, 170.0010, 170.0010 Num. of grids of a-, b-, and c-axes = 80, 80, 70 Grid_Origin -9.517463726869 -9.517463348923 -8.312721671934 Cell_Volume = 6266.866136064820 (Bohr^3) GridVol = 0.013988540482 (Bohr^3) Cell vectors (bohr) of the grid cell (gtv) gtv_a = 0.240948448781, 0.000000000000, 0.000000000000 gtv_b = 0.000000000000, 0.240948448781, 0.000000000000 gtv_c = 0.000000000000, 0.000000000000, 0.240948448781 |gtv_a| = 0.240948448781 |gtv_b| = 0.240948448781 |gtv_c| = 0.240948448781 Num. of grids overlapping with atom 1 = 37419 Num. of grids overlapping with atom 2 = 37432 Num. of grids overlapping with atom 3 = 37439 Num. of grids overlapping with atom 4 = 37427 Num. of grids overlapping with atom 5 = 37404 Num. of grids overlapping with atom 6 = 37425 Num. of grids overlapping with atom 7 = 37443 Num. of grids overlapping with atom 8 = 37413 Num. of grids overlapping with atom 9 = 37427 Num. of grids overlapping with atom 10 = 37434 ******************************************************* SCF calculation at MD = 1 ******************************************************* Calculation of the overlap matrix Calculation of the nonlocal matrix Calculation of the VNA projector matrix ******************* MD= 1 SCF= 1 ******************* Solving the eigenvalue problem... 1 C MulP 1.8241 1.8241 sum 3.6483 2 C MulP 1.1642 1.1642 sum 2.3284 3 O MulP 3.5072 3.5072 sum 7.0144 4 N MulP 3.1315 3.1315 sum 6.2629 5 H MulP 0.4946 0.4946 sum 0.9893 6 H MulP 0.4943 0.4943 sum 0.9886 7 O MulP 3.6013 3.6013 sum 7.2025 8 H MulP 0.2221 0.2221 sum 0.4441 9 H MulP 0.2802 0.2802 sum 0.5604 10 H MulP 0.2806 0.2806 sum 0.5611 Sum of MulP: up = 15.00000 down = 15.00000 total= 30.00000 ideal(neutral)= 30.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.100000000000 Uele = -16.248989074259 dUele = 1.000000000000 NormRD = 1.000000000000 Criterion = 0.000000000100 ******************* MD= 1 SCF= 2 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 1.9161 1.9161 sum 3.8322 2 C MulP 1.3046 1.3046 sum 2.6092 3 O MulP 3.4548 3.4548 sum 6.9096 4 N MulP 3.0613 3.0613 sum 6.1226 5 H MulP 0.4639 0.4639 sum 0.9278 6 H MulP 0.4670 0.4670 sum 0.9339 7 O MulP 3.5098 3.5098 sum 7.0197 8 H MulP 0.2329 0.2329 sum 0.4658 9 H MulP 0.2944 0.2944 sum 0.5888 10 H MulP 0.2952 0.2952 sum 0.5904 Sum of MulP: up = 15.00000 down = 15.00000 total= 30.00000 ideal(neutral)= 30.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.013793373902 Uele = -16.187736167957 dUele = 0.061252906303 NormRD = 2.499971568958 Criterion = 0.000000000100 ******************* MD= 1 SCF= 3 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 1.9248 1.9248 sum 3.8496 2 C MulP 1.3191 1.3191 sum 2.6382 3 O MulP 3.4493 3.4493 sum 6.8986 4 N MulP 3.0544 3.0544 sum 6.1088 5 H MulP 0.4610 0.4610 sum 0.9220 6 H MulP 0.4643 0.4643 sum 0.9287 7 O MulP 3.5003 3.5003 sum 7.0007 8 H MulP 0.2341 0.2341 sum 0.4683 9 H MulP 0.2958 0.2958 sum 0.5917 10 H MulP 0.2967 0.2967 sum 0.5934 Sum of MulP: up = 15.00000 down = 15.00000 total= 30.00000 ideal(neutral)= 30.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.200000000000 Uele = -16.177409830009 dUele = 0.010326337947 NormRD = 2.440633506586 Criterion = 0.000000000100 ******************* MD= 1 SCF= 4 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.0499 2.0499 sum 4.0997 2 C MulP 1.5443 1.5443 sum 3.0885 3 O MulP 3.3710 3.3710 sum 6.7420 4 N MulP 2.9554 2.9554 sum 5.9109 5 H MulP 0.4201 0.4201 sum 0.8403 6 H MulP 0.4283 0.4283 sum 0.8565 7 O MulP 3.3451 3.3451 sum 6.6903 8 H MulP 0.2516 0.2516 sum 0.5032 9 H MulP 0.3165 0.3165 sum 0.6329 10 H MulP 0.3178 0.3178 sum 0.6356 Sum of MulP: up = 15.00000 down = 15.00000 total= 30.00000 ideal(neutral)= 30.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.200000000000 Uele = -16.057865653726 dUele = 0.119544176283 NormRD = 1.621101739937 Criterion = 0.000000000100 ******************* MD= 1 SCF= 5 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.1268 2.1268 sum 4.2536 2 C MulP 1.6800 1.6800 sum 3.3600 3 O MulP 3.3213 3.3213 sum 6.6426 4 N MulP 2.8968 2.8968 sum 5.7936 5 H MulP 0.3952 0.3952 sum 0.7903 6 H MulP 0.4067 0.4067 sum 0.8135 7 O MulP 3.2533 3.2533 sum 6.5066 8 H MulP 0.2622 0.2622 sum 0.5244 9 H MulP 0.3282 0.3282 sum 0.6563 10 H MulP 0.3295 0.3295 sum 0.6591 Sum of MulP: up = 15.00000 down = 15.00000 total= 30.00000 ideal(neutral)= 30.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.020000000000 Uele = -16.073154107680 dUele = 0.015288453954 NormRD = 1.165092379308 Criterion = 0.000000000100 ******************* MD= 1 SCF= 6 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.2287 2.2287 sum 4.4574 2 C MulP 1.7590 1.7590 sum 3.5179 3 O MulP 3.2203 3.2203 sum 6.4406 4 N MulP 2.8161 2.8161 sum 5.6322 5 H MulP 0.3585 0.3585 sum 0.7170 6 H MulP 0.3749 0.3749 sum 0.7497 7 O MulP 3.2803 3.2803 sum 6.5606 8 H MulP 0.2753 0.2753 sum 0.5506 9 H MulP 0.3437 0.3437 sum 0.6874 10 H MulP 0.3433 0.3433 sum 0.6866 Sum of MulP: up = 15.00000 down = 15.00000 total= 30.00000 ideal(neutral)= 30.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.020000000000 Uele = -16.605760164756 dUele = 0.532606057076 NormRD = 0.385112130588 Criterion = 0.000000000100 ******************* MD= 1 SCF= 7 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.2254 2.2254 sum 4.4509 2 C MulP 1.7314 1.7314 sum 3.4628 3 O MulP 3.2600 3.2600 sum 6.5200 4 N MulP 2.8179 2.8179 sum 5.6359 5 H MulP 0.3609 0.3609 sum 0.7218 6 H MulP 0.3748 0.3748 sum 0.7496 7 O MulP 3.2701 3.2701 sum 6.5401 8 H MulP 0.2713 0.2713 sum 0.5427 9 H MulP 0.3447 0.3447 sum 0.6894 10 H MulP 0.3435 0.3435 sum 0.6870 Sum of MulP: up = 15.00000 down = 15.00000 total= 30.00000 ideal(neutral)= 30.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.020000000000 Uele = -16.609798370671 dUele = 0.004038205915 NormRD = 0.370678460207 Criterion = 0.000000000100 ******************* MD= 1 SCF= 8 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.2398 2.2398 sum 4.4796 2 C MulP 1.8397 1.8397 sum 3.6793 3 O MulP 3.2487 3.2487 sum 6.4974 4 N MulP 2.8157 2.8157 sum 5.6314 5 H MulP 0.3546 0.3546 sum 0.7092 6 H MulP 0.3705 0.3705 sum 0.7409 7 O MulP 3.1726 3.1726 sum 6.3453 8 H MulP 0.2741 0.2741 sum 0.5482 9 H MulP 0.3430 0.3430 sum 0.6860 10 H MulP 0.3414 0.3414 sum 0.6828 Sum of MulP: up = 15.00000 down = 15.00000 total= 30.00000 ideal(neutral)= 30.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.020000000000 Uele = -16.586752944429 dUele = 0.023045426242 NormRD = 0.077763230221 Criterion = 0.000000000100 ******************* MD= 1 SCF= 9 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.2404 2.2404 sum 4.4808 2 C MulP 1.8243 1.8243 sum 3.6486 3 O MulP 3.2445 3.2445 sum 6.4890 4 N MulP 2.8114 2.8114 sum 5.6227 5 H MulP 0.3552 0.3552 sum 0.7105 6 H MulP 0.3720 0.3720 sum 0.7440 7 O MulP 3.1906 3.1906 sum 6.3812 8 H MulP 0.2745 0.2745 sum 0.5490 9 H MulP 0.3444 0.3444 sum 0.6888 10 H MulP 0.3427 0.3427 sum 0.6854 Sum of MulP: up = 15.00000 down = 15.00000 total= 30.00000 ideal(neutral)= 30.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.020000000000 Uele = -16.585488977764 dUele = 0.001263966665 NormRD = 0.018552749962 Criterion = 0.000000000100 ******************* MD= 1 SCF=10 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.2393 2.2393 sum 4.4786 2 C MulP 1.8261 1.8261 sum 3.6522 3 O MulP 3.2444 3.2444 sum 6.4888 4 N MulP 2.8136 2.8136 sum 5.6271 5 H MulP 0.3554 0.3554 sum 0.7107 6 H MulP 0.3720 0.3720 sum 0.7441 7 O MulP 3.1889 3.1889 sum 6.3778 8 H MulP 0.2745 0.2745 sum 0.5491 9 H MulP 0.3438 0.3438 sum 0.6876 10 H MulP 0.3420 0.3420 sum 0.6841 Sum of MulP: up = 15.00000 down = 15.00000 total= 30.00000 ideal(neutral)= 30.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.020000000000 Uele = -16.591890611634 dUele = 0.006401633870 NormRD = 0.002305892223 Criterion = 0.000000000100 ******************* MD= 1 SCF=11 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.2394 2.2394 sum 4.4788 2 C MulP 1.8266 1.8266 sum 3.6532 3 O MulP 3.2444 3.2444 sum 6.4887 4 N MulP 2.8131 2.8131 sum 5.6263 5 H MulP 0.3553 0.3553 sum 0.7107 6 H MulP 0.3720 0.3720 sum 0.7440 7 O MulP 3.1886 3.1886 sum 6.3771 8 H MulP 0.2745 0.2745 sum 0.5490 9 H MulP 0.3439 0.3439 sum 0.6878 10 H MulP 0.3422 0.3422 sum 0.6843 Sum of MulP: up = 15.00000 down = 15.00000 total= 30.00000 ideal(neutral)= 30.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.020000000000 Uele = -16.592453744183 dUele = 0.000563132549 NormRD = 0.000456886911 Criterion = 0.000000000100 ******************* MD= 1 SCF=12 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.2395 2.2395 sum 4.4790 2 C MulP 1.8266 1.8266 sum 3.6531 3 O MulP 3.2443 3.2443 sum 6.4886 4 N MulP 2.8132 2.8132 sum 5.6264 5 H MulP 0.3553 0.3553 sum 0.7106 6 H MulP 0.3720 0.3720 sum 0.7440 7 O MulP 3.1886 3.1886 sum 6.3772 8 H MulP 0.2745 0.2745 sum 0.5491 9 H MulP 0.3439 0.3439 sum 0.6878 10 H MulP 0.3421 0.3421 sum 0.6843 Sum of MulP: up = 15.00000 down = 15.00000 total= 30.00000 ideal(neutral)= 30.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.020000000000 Uele = -16.592673678181 dUele = 0.000219933998 NormRD = 0.000126507670 Criterion = 0.000000000100 ******************* MD= 1 SCF=13 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.2394 2.2394 sum 4.4789 2 C MulP 1.8266 1.8266 sum 3.6531 3 O MulP 3.2443 3.2443 sum 6.4887 4 N MulP 2.8132 2.8132 sum 5.6264 5 H MulP 0.3553 0.3553 sum 0.7106 6 H MulP 0.3720 0.3720 sum 0.7440 7 O MulP 3.1886 3.1886 sum 6.3772 8 H MulP 0.2745 0.2745 sum 0.5491 9 H MulP 0.3439 0.3439 sum 0.6878 10 H MulP 0.3421 0.3421 sum 0.6843 Sum of MulP: up = 15.00000 down = 15.00000 total= 30.00000 ideal(neutral)= 30.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.020000000000 Uele = -16.592653320764 dUele = 0.000020357417 NormRD = 0.000034464028 Criterion = 0.000000000100 ******************* MD= 1 SCF=14 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.2394 2.2394 sum 4.4789 2 C MulP 1.8266 1.8266 sum 3.6531 3 O MulP 3.2443 3.2443 sum 6.4887 4 N MulP 2.8132 2.8132 sum 5.6264 5 H MulP 0.3553 0.3553 sum 0.7106 6 H MulP 0.3720 0.3720 sum 0.7440 7 O MulP 3.1886 3.1886 sum 6.3772 8 H MulP 0.2745 0.2745 sum 0.5491 9 H MulP 0.3439 0.3439 sum 0.6878 10 H MulP 0.3421 0.3421 sum 0.6843 Sum of MulP: up = 15.00000 down = 15.00000 total= 30.00000 ideal(neutral)= 30.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.020000000000 Uele = -16.592675743026 dUele = 0.000022422262 NormRD = 0.000004931521 Criterion = 0.000000000100 ******************* MD= 1 SCF=15 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.2394 2.2394 sum 4.4789 2 C MulP 1.8266 1.8266 sum 3.6531 3 O MulP 3.2443 3.2443 sum 6.4887 4 N MulP 2.8132 2.8132 sum 5.6264 5 H MulP 0.3553 0.3553 sum 0.7106 6 H MulP 0.3720 0.3720 sum 0.7440 7 O MulP 3.1886 3.1886 sum 6.3772 8 H MulP 0.2745 0.2745 sum 0.5491 9 H MulP 0.3439 0.3439 sum 0.6878 10 H MulP 0.3421 0.3421 sum 0.6843 Sum of MulP: up = 15.00000 down = 15.00000 total= 30.00000 ideal(neutral)= 30.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.020000000000 Uele = -16.592673058191 dUele = 0.000002684835 NormRD = 0.000001348064 Criterion = 0.000000000100 ******************* MD= 1 SCF=16 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.2394 2.2394 sum 4.4789 2 C MulP 1.8266 1.8266 sum 3.6531 3 O MulP 3.2443 3.2443 sum 6.4887 4 N MulP 2.8132 2.8132 sum 5.6264 5 H MulP 0.3553 0.3553 sum 0.7106 6 H MulP 0.3720 0.3720 sum 0.7440 7 O MulP 3.1886 3.1886 sum 6.3772 8 H MulP 0.2745 0.2745 sum 0.5491 9 H MulP 0.3439 0.3439 sum 0.6878 10 H MulP 0.3421 0.3421 sum 0.6843 Sum of MulP: up = 15.00000 down = 15.00000 total= 30.00000 ideal(neutral)= 30.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.020000000000 Uele = -16.592673347288 dUele = 0.000000289097 NormRD = 0.000000174135 Criterion = 0.000000000100 ******************* MD= 1 SCF=17 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.2394 2.2394 sum 4.4789 2 C MulP 1.8266 1.8266 sum 3.6531 3 O MulP 3.2443 3.2443 sum 6.4887 4 N MulP 2.8132 2.8132 sum 5.6264 5 H MulP 0.3553 0.3553 sum 0.7106 6 H MulP 0.3720 0.3720 sum 0.7440 7 O MulP 3.1886 3.1886 sum 6.3772 8 H MulP 0.2745 0.2745 sum 0.5491 9 H MulP 0.3439 0.3439 sum 0.6878 10 H MulP 0.3421 0.3421 sum 0.6843 Sum of MulP: up = 15.00000 down = 15.00000 total= 30.00000 ideal(neutral)= 30.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.020000000000 Uele = -16.592673289204 dUele = 0.000000058084 NormRD = 0.000000029698 Criterion = 0.000000000100 ******************* MD= 1 SCF=18 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.2394 2.2394 sum 4.4789 2 C MulP 1.8266 1.8266 sum 3.6531 3 O MulP 3.2443 3.2443 sum 6.4887 4 N MulP 2.8132 2.8132 sum 5.6264 5 H MulP 0.3553 0.3553 sum 0.7106 6 H MulP 0.3720 0.3720 sum 0.7440 7 O MulP 3.1886 3.1886 sum 6.3772 8 H MulP 0.2745 0.2745 sum 0.5491 9 H MulP 0.3439 0.3439 sum 0.6878 10 H MulP 0.3421 0.3421 sum 0.6843 Sum of MulP: up = 15.00000 down = 15.00000 total= 30.00000 ideal(neutral)= 30.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.020000000000 Uele = -16.592673269482 dUele = 0.000000019721 NormRD = 0.000000009809 Criterion = 0.000000000100 ******************* MD= 1 SCF=19 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.2394 2.2394 sum 4.4789 2 C MulP 1.8266 1.8266 sum 3.6531 3 O MulP 3.2443 3.2443 sum 6.4887 4 N MulP 2.8132 2.8132 sum 5.6264 5 H MulP 0.3553 0.3553 sum 0.7106 6 H MulP 0.3720 0.3720 sum 0.7440 7 O MulP 3.1886 3.1886 sum 6.3772 8 H MulP 0.2745 0.2745 sum 0.5491 9 H MulP 0.3439 0.3439 sum 0.6878 10 H MulP 0.3421 0.3421 sum 0.6843 Sum of MulP: up = 15.00000 down = 15.00000 total= 30.00000 ideal(neutral)= 30.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.020000000000 Uele = -16.592673281900 dUele = 0.000000012418 NormRD = 0.000000001783 Criterion = 0.000000000100 ******************* MD= 1 SCF=20 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.2394 2.2394 sum 4.4789 2 C MulP 1.8266 1.8266 sum 3.6531 3 O MulP 3.2443 3.2443 sum 6.4887 4 N MulP 2.8132 2.8132 sum 5.6264 5 H MulP 0.3553 0.3553 sum 0.7106 6 H MulP 0.3720 0.3720 sum 0.7440 7 O MulP 3.1886 3.1886 sum 6.3772 8 H MulP 0.2745 0.2745 sum 0.5491 9 H MulP 0.3439 0.3439 sum 0.6878 10 H MulP 0.3421 0.3421 sum 0.6843 Sum of MulP: up = 15.00000 down = 15.00000 total= 30.00000 ideal(neutral)= 30.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.020000000000 Uele = -16.592673281402 dUele = 0.000000000499 NormRD = 0.000000000231 Criterion = 0.000000000100 ******************* MD= 1 SCF=21 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.2394 2.2394 sum 4.4789 2 C MulP 1.8266 1.8266 sum 3.6531 3 O MulP 3.2443 3.2443 sum 6.4887 4 N MulP 2.8132 2.8132 sum 5.6264 5 H MulP 0.3553 0.3553 sum 0.7106 6 H MulP 0.3720 0.3720 sum 0.7440 7 O MulP 3.1886 3.1886 sum 6.3772 8 H MulP 0.2745 0.2745 sum 0.5491 9 H MulP 0.3439 0.3439 sum 0.6878 10 H MulP 0.3421 0.3421 sum 0.6843 Sum of MulP: up = 15.00000 down = 15.00000 total= 30.00000 ideal(neutral)= 30.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.020000000000 Uele = -16.592673281475 dUele = 0.000000000073 NormRD = 0.000000000012 Criterion = 0.000000000100 Force calculation Force calculation #1 Force calculation #2 Force calculation #3 Force calculation #4 Force calculation #5 Total Energy Force calculation #6 Force calculation #7 ******************************************************* Dipole moment (Debye) ******************************************************* Absolute D 1.64091870 Dx Dy Dz Total -0.84978567 -0.47765370 1.31997175 Core 52.30611990 -19.89965695 -18.94716183 Electron -53.15590557 19.42200325 20.26713358 Back ground 0.00000000 -0.00000000 0.00000000 ******************************************************* Total Energy (Hartree) at MD = 1 ******************************************************* Uele = -16.592673281475 Ukin = 40.401553344527 UH0 = -144.142599850952 UH1 = 0.336294152990 Una = -43.586120737269 Unl = 6.167545195960 Uxc0 = -7.920048475369 Uxc1 = -7.920048475369 Ucore = 99.950365047936 Uhub = 0.000000000000 Ucs = 0.000000000000 Uzs = 0.000000000000 Uzo = 0.000000000000 Uef = 0.000000000000 UvdW = 0.000000000000 Utot = -56.713059797547 Note: Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW Uele: band energy Ukin: kinetic energy UH0: electric part of screened Coulomb energy UH1: difference electron-electron Coulomb energy Una: neutral atom potential energy Unl: non-local potential energy Uxc0: exchange-correlation energy for alpha spin Uxc1: exchange-correlation energy for beta spin Ucore: core-core Coulomb energy Uhub: LDA+U energy Ucs: constraint energy for spin orientation Uzs: Zeeman term for spin magnetic moment Uzo: Zeeman term for orbital magnetic moment Uef: electric energy by electric field UvdW: semi-empirical vdW energy (see also PRB 72, 045121(2005) for the energy contributions) ******************************************************* Computational times (s) at MD = 1 ******************************************************* DFT in total = 28.30116 Set_OLP_Kin = 0.44224 Set_Nonlocal = 0.56346 Set_ProExpn_VNA = 0.61261 Set_Hamiltonian = 12.90773 Poisson = 0.78632 diagonalization = 0.02603 Mixing_DM = 4.12357 Force = 1.01058 Total_Energy = 5.19580 Set_Aden_Grid = 0.14047 Set_Orbitals_Grid = 0.14708 Set_Density_Grid = 1.14363 RestartFileDFT = 0.00744 Mulliken_Charge = 0.00288 FFT(2D)_Density = 0.90415 ******************************************************* MD or geometry opt. at MD = 1 ******************************************************* outputting data on grids to files... *********************************************************** *********************************************************** Computational Time (second) *********************************************************** *********************************************************** Min_ID Min_Time Max_ID Max_Time Total Computational Time = 0 44.877 0 44.877 readfile = 0 14.990 0 14.990 truncation = 0 0.000 0 0.000 MD_pac = 0 0.000 0 0.000 OutData = 0 0.988 0 0.988 DFT = 0 28.301 0 28.301 *** In DFT *** Set_OLP_Kin = 0 0.442 0 0.442 Set_Nonlocal = 0 0.563 0 0.563 Set_ProExpn_VNA = 0 0.613 0 0.613 Set_Hamiltonian = 0 12.908 0 12.908 Poisson = 0 0.786 0 0.786 Diagonalization = 0 0.026 0 0.026 Mixing_DM = 0 4.124 0 4.124 Force = 0 1.011 0 1.011 Total_Energy = 0 5.196 0 5.196 Set_Aden_Grid = 0 0.140 0 0.140 Set_Orbitals_Grid = 0 0.147 0 0.147 Set_Density_Grid = 0 1.144 0 1.144 RestartFileDFT = 0 0.007 0 0.007 Mulliken_Charge = 0 0.003 0 0.003 FFT(2D)_Density = 0 0.904 0 0.904 Others = 0 0.287 0 0.287 The calculation was normally finished. ******************************************************* ******************************************************* Welcome to OpenMX Ver. 3.8.5 Copyright (C), 2002-2009, T.Ozaki OpenMX comes with ABSOLUTELY NO WARRANTY. This is free software, and you are welcome to redistribute it under the constitution of the GNU-GPL. ******************************************************* ******************************************************* ******************************************************* read the input file and initializing ******************************************************* Your input file was normally read. The system includes 1 species and 4 atoms. ******************************************************* PAO and VPS ******************************************************* PAOs of species C were normally found. VPSs of species C were normally found. C_PBE13.vps is j-dependent. In case of scf.SpinOrbit.Coupling=off, j-dependent pseudo potentials are averaged by j-degeneracy, which corresponds to a scalar relativistic treatment. ******************************************************* Fourier transform of PAO and projectors of VNL ******************************************************* Fourier transform of pseudo atomic orbitals Fourier transform of non-local projectors Fourier transform of VNA separable projectors Fourier transform of VNA potentials Fourier transform of product of PAOs ******************************************************* Allocation of atoms to proccesors at MD_iter= 1 ******************************************************* proc = 0 # of atoms= 4 estimated weight= 4.00000 ******************************************************* Analysis of neighbors and setting of grids ******************************************************* TFNAN= 112 Average FNAN= 28.00000 TSNAN= 0 Average SNAN= 0.00000 CpyCell= 1 ct_AN= 1 FNAN SNAN 28 0 CpyCell= 1 ct_AN= 2 FNAN SNAN 28 0 CpyCell= 1 ct_AN= 3 FNAN SNAN 28 0 CpyCell= 1 ct_AN= 4 FNAN SNAN 28 0 TFNAN= 144 Average FNAN= 36.00000 TSNAN= 0 Average SNAN= 0.00000 CpyCell= 2 ct_AN= 1 FNAN SNAN 36 0 CpyCell= 2 ct_AN= 2 FNAN SNAN 36 0 CpyCell= 2 ct_AN= 3 FNAN SNAN 36 0 CpyCell= 2 ct_AN= 4 FNAN SNAN 36 0 TFNAN= 144 Average FNAN= 36.00000 TSNAN= 0 Average SNAN= 0.00000 CpyCell= 3 ct_AN= 1 FNAN SNAN 36 0 CpyCell= 3 ct_AN= 2 FNAN SNAN 36 0 CpyCell= 3 ct_AN= 3 FNAN SNAN 36 0 CpyCell= 3 ct_AN= 4 FNAN SNAN 36 0 TFNAN= 144 Average FNAN= 36.00000 TSNAN= 0 Average SNAN= 0.00000 CpyCell= 3 ct_AN= 1 FNAN SNAN 36 0 CpyCell= 3 ct_AN= 2 FNAN SNAN 36 0 CpyCell= 3 ct_AN= 3 FNAN SNAN 36 0 CpyCell= 3 ct_AN= 4 FNAN SNAN 36 0 The system is slab. lattice vectors (bohr) A = 8.050232711346, 0.000000000000, 0.000000000000 B = 0.000000000000, 4.647804022935, 0.000000000000 C = 0.000000000000, 0.000000000000, 18.897259885789 reciprocal lattice vectors (bohr^-1) RA = 0.780497351129, 0.000000000000, 0.000000000000 RB = 0.000000000000, 1.351861067329, 0.000000000000 RC = 0.000000000000, 0.000000000000, 0.332491871581 Grid_Origin -1.215920565776 -1.032845407758 -9.322648210323 Cell_Volume = 707.058061397437 (Bohr^3) GridVol = 0.016367084755 (Bohr^3) Grid_Origin -1.215920565776 -1.032845407758 -9.322648210323 Cell_Volume = 707.058061397437 (Bohr^3) GridVol = 0.016367084755 (Bohr^3) Info. of cutoff energy and num. of grids lattice vectors (bohr) A = 8.050232711346, 0.000000000000, 0.000000000000 B = 0.000000000000, 4.647804022935, 0.000000000000 C = 0.000000000000, 0.000000000000, 18.897259885789 reciprocal lattice vectors (bohr^-1) RA = 0.780497351129, 0.000000000000, 0.000000000000 RB = 0.000000000000, 1.351861067329, 0.000000000000 RC = 0.000000000000, 0.000000000000, 0.332491871581 Required cutoff energy (Ryd) for 3D-grids = 150.0000 Used cutoff energy (Ryd) for 3D-grids = 155.9491, 148.0298, 155.4621 Num. of grids of a-, b-, and c-axes = 32, 18, 75 Grid_Origin -1.215920565776 -1.032845407758 -9.322648210323 Cell_Volume = 707.058061397437 (Bohr^3) GridVol = 0.016367084755 (Bohr^3) Cell vectors (bohr) of the grid cell (gtv) gtv_a = 0.251569772230, 0.000000000000, 0.000000000000 gtv_b = 0.000000000000, 0.258211334607, 0.000000000000 gtv_c = 0.000000000000, 0.000000000000, 0.251963465144 |gtv_a| = 0.251569772230 |gtv_b| = 0.258211334607 |gtv_c| = 0.251963465144 Num. of grids overlapping with atom 1 = 31988 Num. of grids overlapping with atom 2 = 31988 Num. of grids overlapping with atom 3 = 31988 Num. of grids overlapping with atom 4 = 31988 ******************************************************* SCF calculation at MD = 1 ******************************************************* Calculation of the overlap matrix Calculation of the nonlocal matrix Calculation of the VNA projector matrix ******************* MD= 1 SCF= 1 ******************* Solving the eigenvalue problem... KGrids1: -0.40000 -0.20000 0.00000 0.20000 0.40000 KGrids2: -0.40000 -0.20000 -0.00000 0.20000 0.40000 KGrids3: 0.00000 Eigen, time=0.030394 DM, time=0.035271 1 C MulP 2.0000 2.0000 sum 4.0000 2 C MulP 2.0000 2.0000 sum 4.0000 3 C MulP 2.0000 2.0000 sum 4.0000 4 C MulP 2.0000 2.0000 sum 4.0000 Sum of MulP: up = 8.00000 down = 8.00000 total= 16.00000 ideal(neutral)= 16.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.010000000000 Uele = -6.143694467938 dUele = 1.000000000000 NormRD = 1.000000000000 Criterion = 0.000000001000 ******************* MD= 1 SCF= 2 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... KGrids1: -0.40000 -0.20000 0.00000 0.20000 0.40000 KGrids2: -0.40000 -0.20000 -0.00000 0.20000 0.40000 KGrids3: 0.00000 Eigen, time=0.030072 DM, time=0.034966 1 C MulP 2.0000 2.0000 sum 4.0000 2 C MulP 2.0000 2.0000 sum 4.0000 3 C MulP 2.0000 2.0000 sum 4.0000 4 C MulP 2.0000 2.0000 sum 4.0000 Sum of MulP: up = 8.00000 down = 8.00000 total= 16.00000 ideal(neutral)= 16.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.002000000000 Uele = -6.147300911221 dUele = 0.003606443283 NormRD = 0.825378479220 Criterion = 0.000000001000 ******************* MD= 1 SCF= 3 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... KGrids1: -0.40000 -0.20000 0.00000 0.20000 0.40000 KGrids2: -0.40000 -0.20000 -0.00000 0.20000 0.40000 KGrids3: 0.00000 Eigen, time=0.030935 DM, time=0.035584 1 C MulP 2.0000 2.0000 sum 4.0000 2 C MulP 2.0000 2.0000 sum 4.0000 3 C MulP 2.0000 2.0000 sum 4.0000 4 C MulP 2.0000 2.0000 sum 4.0000 Sum of MulP: up = 8.00000 down = 8.00000 total= 16.00000 ideal(neutral)= 16.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.002000000000 Uele = -7.961858684592 dUele = 1.814557773371 NormRD = 0.176574055137 Criterion = 0.000000001000 ******************* MD= 1 SCF= 4 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... KGrids1: -0.40000 -0.20000 0.00000 0.20000 0.40000 KGrids2: -0.40000 -0.20000 -0.00000 0.20000 0.40000 KGrids3: 0.00000 Eigen, time=0.030377 DM, time=0.035415 1 C MulP 2.0000 2.0000 sum 4.0000 2 C MulP 2.0000 2.0000 sum 4.0000 3 C MulP 2.0000 2.0000 sum 4.0000 4 C MulP 2.0000 2.0000 sum 4.0000 Sum of MulP: up = 8.00000 down = 8.00000 total= 16.00000 ideal(neutral)= 16.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.002000000000 Uele = -7.961938002215 dUele = 0.000079317623 NormRD = 0.176226329309 Criterion = 0.000000001000 ******************* MD= 1 SCF= 5 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... KGrids1: -0.40000 -0.20000 0.00000 0.20000 0.40000 KGrids2: -0.40000 -0.20000 -0.00000 0.20000 0.40000 KGrids3: 0.00000 Eigen, time=0.030296 DM, time=0.035087 1 C MulP 2.0000 2.0000 sum 4.0000 2 C MulP 2.0000 2.0000 sum 4.0000 3 C MulP 2.0000 2.0000 sum 4.0000 4 C MulP 2.0000 2.0000 sum 4.0000 Sum of MulP: up = 8.00000 down = 8.00000 total= 16.00000 ideal(neutral)= 16.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.002000000000 Uele = -7.960369177590 dUele = 0.001568824625 NormRD = 0.175738707802 Criterion = 0.000000001000 ******************* MD= 1 SCF= 6 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... KGrids1: -0.40000 -0.20000 0.00000 0.20000 0.40000 KGrids2: -0.40000 -0.20000 -0.00000 0.20000 0.40000 KGrids3: 0.00000 Eigen, time=0.030165 DM, time=0.035073 1 C MulP 2.0000 2.0000 sum 4.0000 2 C MulP 2.0000 2.0000 sum 4.0000 3 C MulP 2.0000 2.0000 sum 4.0000 4 C MulP 2.0000 2.0000 sum 4.0000 Sum of MulP: up = 8.00000 down = 8.00000 total= 16.00000 ideal(neutral)= 16.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.002000000000 Uele = -7.958804688377 dUele = 0.001564489213 NormRD = 0.175252435751 Criterion = 0.000000001000 ******************* MD= 1 SCF= 7 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... KGrids1: -0.40000 -0.20000 0.00000 0.20000 0.40000 KGrids2: -0.40000 -0.20000 -0.00000 0.20000 0.40000 KGrids3: 0.00000 Eigen, time=0.030027 DM, time=0.035067 1 C MulP 2.0000 2.0000 sum 4.0000 2 C MulP 2.0000 2.0000 sum 4.0000 3 C MulP 2.0000 2.0000 sum 4.0000 4 C MulP 2.0000 2.0000 sum 4.0000 Sum of MulP: up = 8.00000 down = 8.00000 total= 16.00000 ideal(neutral)= 16.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.002000000000 Uele = -7.394319351705 dUele = 0.564485336671 NormRD = 0.002281732135 Criterion = 0.000000001000 ******************* MD= 1 SCF= 8 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... KGrids1: -0.40000 -0.20000 0.00000 0.20000 0.40000 KGrids2: -0.40000 -0.20000 -0.00000 0.20000 0.40000 KGrids3: 0.00000 Eigen, time=0.030062 DM, time=0.034992 1 C MulP 2.0000 2.0000 sum 4.0000 2 C MulP 2.0000 2.0000 sum 4.0000 3 C MulP 2.0000 2.0000 sum 4.0000 4 C MulP 2.0000 2.0000 sum 4.0000 Sum of MulP: up = 8.00000 down = 8.00000 total= 16.00000 ideal(neutral)= 16.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.002000000000 Uele = -7.397202530677 dUele = 0.002883178972 NormRD = 0.000508820327 Criterion = 0.000000001000 ******************* MD= 1 SCF= 9 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... KGrids1: -0.40000 -0.20000 0.00000 0.20000 0.40000 KGrids2: -0.40000 -0.20000 -0.00000 0.20000 0.40000 KGrids3: 0.00000 Eigen, time=0.030051 DM, time=0.034937 1 C MulP 2.0000 2.0000 sum 4.0000 2 C MulP 2.0000 2.0000 sum 4.0000 3 C MulP 2.0000 2.0000 sum 4.0000 4 C MulP 2.0000 2.0000 sum 4.0000 Sum of MulP: up = 8.00000 down = 8.00000 total= 16.00000 ideal(neutral)= 16.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.002000000000 Uele = -7.395840221200 dUele = 0.001362309477 NormRD = 0.000137288809 Criterion = 0.000000001000 ******************* MD= 1 SCF=10 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... KGrids1: -0.40000 -0.20000 0.00000 0.20000 0.40000 KGrids2: -0.40000 -0.20000 -0.00000 0.20000 0.40000 KGrids3: 0.00000 Eigen, time=0.030264 DM, time=0.035909 1 C MulP 2.0000 2.0000 sum 4.0000 2 C MulP 2.0000 2.0000 sum 4.0000 3 C MulP 2.0000 2.0000 sum 4.0000 4 C MulP 2.0000 2.0000 sum 4.0000 Sum of MulP: up = 8.00000 down = 8.00000 total= 16.00000 ideal(neutral)= 16.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.002000000000 Uele = -7.395619488784 dUele = 0.000220732416 NormRD = 0.000031726502 Criterion = 0.000000001000 ******************* MD= 1 SCF=11 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... KGrids1: -0.40000 -0.20000 0.00000 0.20000 0.40000 KGrids2: -0.40000 -0.20000 -0.00000 0.20000 0.40000 KGrids3: 0.00000 Eigen, time=0.030655 DM, time=0.035571 1 C MulP 2.0000 2.0000 sum 4.0000 2 C MulP 2.0000 2.0000 sum 4.0000 3 C MulP 2.0000 2.0000 sum 4.0000 4 C MulP 2.0000 2.0000 sum 4.0000 Sum of MulP: up = 8.00000 down = 8.00000 total= 16.00000 ideal(neutral)= 16.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.002000000000 Uele = -7.395545815686 dUele = 0.000073673099 NormRD = 0.000000207962 Criterion = 0.000000001000 ******************* MD= 1 SCF=12 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... KGrids1: -0.40000 -0.20000 0.00000 0.20000 0.40000 KGrids2: -0.40000 -0.20000 -0.00000 0.20000 0.40000 KGrids3: 0.00000 Eigen, time=0.030234 DM, time=0.035568 1 C MulP 2.0000 2.0000 sum 4.0000 2 C MulP 2.0000 2.0000 sum 4.0000 3 C MulP 2.0000 2.0000 sum 4.0000 4 C MulP 2.0000 2.0000 sum 4.0000 Sum of MulP: up = 8.00000 down = 8.00000 total= 16.00000 ideal(neutral)= 16.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.002000000000 Uele = -7.395546286024 dUele = 0.000000470338 NormRD = 0.000000002023 Criterion = 0.000000001000 ******************* MD= 1 SCF=13 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... KGrids1: -0.40000 -0.20000 0.00000 0.20000 0.40000 KGrids2: -0.40000 -0.20000 -0.00000 0.20000 0.40000 KGrids3: 0.00000 Eigen, time=0.030329 DM, time=0.035090 1 C MulP 2.0000 2.0000 sum 4.0000 2 C MulP 2.0000 2.0000 sum 4.0000 3 C MulP 2.0000 2.0000 sum 4.0000 4 C MulP 2.0000 2.0000 sum 4.0000 Sum of MulP: up = 8.00000 down = 8.00000 total= 16.00000 ideal(neutral)= 16.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.002000000000 Uele = -7.395546281051 dUele = 0.000000004973 NormRD = 0.000000001255 Criterion = 0.000000001000 ******************* MD= 1 SCF=14 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... KGrids1: -0.40000 -0.20000 0.00000 0.20000 0.40000 KGrids2: -0.40000 -0.20000 -0.00000 0.20000 0.40000 KGrids3: 0.00000 Eigen, time=0.030048 DM, time=0.034951 1 C MulP 2.0000 2.0000 sum 4.0000 2 C MulP 2.0000 2.0000 sum 4.0000 3 C MulP 2.0000 2.0000 sum 4.0000 4 C MulP 2.0000 2.0000 sum 4.0000 Sum of MulP: up = 8.00000 down = 8.00000 total= 16.00000 ideal(neutral)= 16.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.002000000000 Uele = -7.395546281107 dUele = 0.000000000057 NormRD = 0.000000000047 Criterion = 0.000000001000 Force calculation Force calculation #1 Force calculation #2 Force calculation #3 Force calculation #4 Force calculation #5 Total Energy Force calculation #6 Force calculation #7 ******************************************************* Dipole moment (Debye) ******************************************************* Absolute D 0.00004515 Dx Dy Dz Total -0.00004144 -0.00001794 0.00000000 Core 109.12885846 47.25417904 0.00000000 Electron -109.12889990 -47.25419698 0.00000000 Back ground -0.00000000 -0.00000000 0.00000000 ******************************************************* Total Energy (Hartree) at MD = 1 ******************************************************* Uele = -7.395546281107 Ukin = 16.946666857960 UH0 = -205.149225762336 UH1 = 0.050889696412 Una = -11.516265701446 Unl = -2.244592973849 Uxc0 = -3.886833893790 Uxc1 = -3.886833893790 Ucore = 186.366267826204 Uhub = 0.000000000000 Ucs = 0.000000000000 Uzs = 0.000000000000 Uzo = 0.000000000000 Uef = 0.000000000000 UvdW = 0.000000000000 Utot = -23.319927844636 Note: Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW Uele: band energy Ukin: kinetic energy UH0: electric part of screened Coulomb energy UH1: difference electron-electron Coulomb energy Una: neutral atom potential energy Unl: non-local potential energy Uxc0: exchange-correlation energy for alpha spin Uxc1: exchange-correlation energy for beta spin Ucore: core-core Coulomb energy Uhub: LDA+U energy Ucs: constraint energy for spin orientation Uzs: Zeeman term for spin magnetic moment Uzo: Zeeman term for orbital magnetic moment Uef: electric energy by electric field UvdW: semi-empirical vdW energy (see also PRB 72, 045121(2005) for the energy contributions) ******************************************************* Computational times (s) at MD = 1 ******************************************************* DFT in total = 45.61088 Set_OLP_Kin = 1.40225 Set_Nonlocal = 3.40064 Set_ProExpn_VNA = 6.43286 Set_Hamiltonian = 2.15190 Poisson = 0.07889 diagonalization = 0.93148 Mixing_DM = 0.01257 Force = 23.26716 Total_Energy = 6.96010 Set_Aden_Grid = 0.04337 Set_Orbitals_Grid = 0.05450 Set_Density_Grid = 0.86701 RestartFileDFT = 0.00156 Mulliken_Charge = 0.00178 FFT(2D)_Density = 0.00000 ******************************************************* MD or geometry opt. at MD = 1 ******************************************************* outputting data on grids to files... *********************************************************** *********************************************************** Computational Time (second) *********************************************************** *********************************************************** Min_ID Min_Time Max_ID Max_Time Total Computational Time = 0 50.560 0 50.560 readfile = 0 4.337 0 4.337 truncation = 0 0.000 0 0.000 MD_pac = 0 0.000 0 0.000 OutData = 0 0.141 0 0.141 DFT = 0 45.611 0 45.611 *** In DFT *** Set_OLP_Kin = 0 1.402 0 1.402 Set_Nonlocal = 0 3.401 0 3.401 Set_ProExpn_VNA = 0 6.433 0 6.433 Set_Hamiltonian = 0 2.152 0 2.152 Poisson = 0 0.079 0 0.079 Diagonalization = 0 0.931 0 0.931 Mixing_DM = 0 0.013 0 0.013 Force = 0 23.267 0 23.267 Total_Energy = 0 6.960 0 6.960 Set_Aden_Grid = 0 0.043 0 0.043 Set_Orbitals_Grid = 0 0.054 0 0.054 Set_Density_Grid = 0 0.867 0 0.867 RestartFileDFT = 0 0.002 0 0.002 Mulliken_Charge = 0 0.002 0 0.002 FFT(2D)_Density = 0 0.000 0 0.000 Others = 0 0.005 0 0.005 The calculation was normally finished. ******************************************************* ******************************************************* Welcome to OpenMX Ver. 3.8.5 Copyright (C), 2002-2009, T.Ozaki OpenMX comes with ABSOLUTELY NO WARRANTY. This is free software, and you are welcome to redistribute it under the constitution of the GNU-GPL. ******************************************************* ******************************************************* ******************************************************* read the input file and initializing ******************************************************* Automatic determination of Kerker_factor: 1.503796160858 direction (x, y, z) = 0.00000 1.00000 0.00000 magnitude (10^9 V/m) = 1.00000 Your input file was normally read. The system includes 2 species and 3 atoms. ******************************************************* PAO and VPS ******************************************************* PAOs of species H were normally found. PAOs of species O were normally found. VPSs of species H were normally found. H_PBE13.vps is j-dependent. In case of scf.SpinOrbit.Coupling=off, j-dependent pseudo potentials are averaged by j-degeneracy, which corresponds to a scalar relativistic treatment. VPSs of species O were normally found. O_PBE13.vps is j-dependent. In case of scf.SpinOrbit.Coupling=off, j-dependent pseudo potentials are averaged by j-degeneracy, which corresponds to a scalar relativistic treatment. ******************************************************* Fourier transform of PAO and projectors of VNL ******************************************************* Fourier transform of pseudo atomic orbitals Fourier transform of non-local projectors Fourier transform of VNA separable projectors Fourier transform of VNA potentials Fourier transform of product of PAOs ******************************************************* Allocation of atoms to proccesors at MD_iter= 1 ******************************************************* proc = 0 # of atoms= 3 estimated weight= 3.00000 ******************************************************* Analysis of neighbors and setting of grids ******************************************************* TFNAN= 6 Average FNAN= 2.00000 TSNAN= 0 Average SNAN= 0.00000 CpyCell= 1 ct_AN= 1 FNAN SNAN 2 0 CpyCell= 1 ct_AN= 2 FNAN SNAN 2 0 CpyCell= 1 ct_AN= 3 FNAN SNAN 2 0 TFNAN= 6 Average FNAN= 2.00000 TSNAN= 0 Average SNAN= 0.00000 CpyCell= 2 ct_AN= 1 FNAN SNAN 2 0 CpyCell= 2 ct_AN= 2 FNAN SNAN 2 0 CpyCell= 2 ct_AN= 3 FNAN SNAN 2 0 TFNAN= 6 Average FNAN= 2.00000 TSNAN= 0 Average SNAN= 0.00000 CpyCell= 2 ct_AN= 1 FNAN SNAN 2 0 CpyCell= 2 ct_AN= 2 FNAN SNAN 2 0 CpyCell= 2 ct_AN= 3 FNAN SNAN 2 0 The system is molecule. lattice vectors (bohr) A = 18.897259885789, 0.000000000000, 0.000000000000 B = 0.000000000000, 18.897259885789, 0.000000000000 C = 0.000000000000, 0.000000000000, 18.897259885789 reciprocal lattice vectors (bohr^-1) RA = 0.332491871581, 0.000000000000, 0.000000000000 RB = 0.000000000000, 0.332491871581, 0.000000000000 RC = 0.000000000000, 0.000000000000, 0.332491871581 Grid_Origin -9.322648210323 -8.584395257451 -9.322648210323 Cell_Volume = 6748.333037104149 (Bohr^3) GridVol = 0.015996048681 (Bohr^3) Grid_Origin -9.322648210323 -8.584395257451 -9.322648210323 Cell_Volume = 6748.333037104149 (Bohr^3) GridVol = 0.015996048681 (Bohr^3) Info. of cutoff energy and num. of grids lattice vectors (bohr) A = 18.897259885789, 0.000000000000, 0.000000000000 B = 0.000000000000, 18.897259885789, 0.000000000000 C = 0.000000000000, 0.000000000000, 18.897259885789 reciprocal lattice vectors (bohr^-1) RA = 0.332491871581, 0.000000000000, 0.000000000000 RB = 0.000000000000, 0.332491871581, 0.000000000000 RC = 0.000000000000, 0.000000000000, 0.332491871581 Required cutoff energy (Ryd) for 3D-grids = 150.0000 Used cutoff energy (Ryd) for 3D-grids = 155.4621, 155.4621, 155.4621 Num. of grids of a-, b-, and c-axes = 75, 75, 75 Grid_Origin -9.322648210323 -8.584395257451 -9.322648210323 Cell_Volume = 6748.333037104149 (Bohr^3) GridVol = 0.015996048681 (Bohr^3) Cell vectors (bohr) of the grid cell (gtv) gtv_a = 0.251963465144, 0.000000000000, 0.000000000000 gtv_b = 0.000000000000, 0.251963465144, 0.000000000000 gtv_c = 0.000000000000, 0.000000000000, 0.251963465144 |gtv_a| = 0.251963465144 |gtv_b| = 0.251963465144 |gtv_c| = 0.251963465144 Num. of grids overlapping with atom 1 = 56559 Num. of grids overlapping with atom 2 = 56556 Num. of grids overlapping with atom 3 = 56556 ******************************************************* SCF calculation at MD = 1 ******************************************************* Calculation of the overlap matrix Calculation of the nonlocal matrix Calculation of the VNA projector matrix ******************* MD= 1 SCF= 1 ******************* Solving the eigenvalue problem... 1 O MulP 3.5901 3.5901 sum 7.1801 2 H MulP 0.2050 0.2050 sum 0.4099 3 H MulP 0.2050 0.2050 sum 0.4099 Sum of MulP: up = 4.00000 down = 4.00000 total= 8.00000 ideal(neutral)= 8.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.100000000000 Uele = -5.201025196541 dUele = 1.000000000000 NormRD = 1.000000000000 Criterion = 0.000000000100 ******************* MD= 1 SCF= 2 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.5245 3.5245 sum 7.0490 2 H MulP 0.2377 0.2377 sum 0.4755 3 H MulP 0.2377 0.2377 sum 0.4755 Sum of MulP: up = 4.00000 down = 4.00000 total= 8.00000 ideal(neutral)= 8.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.600000000000 Uele = -4.971430093084 dUele = 0.229595103458 NormRD = 0.922886475234 Criterion = 0.000000000100 ******************* MD= 1 SCF= 3 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1942 3.1942 sum 6.3885 2 H MulP 0.4029 0.4029 sum 0.8058 3 H MulP 0.4029 0.4029 sum 0.8058 Sum of MulP: up = 4.00000 down = 4.00000 total= 8.00000 ideal(neutral)= 8.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.600000000000 Uele = -4.082363915237 dUele = 0.889066177847 NormRD = 0.566751570739 Criterion = 0.000000000100 ******************* MD= 1 SCF= 4 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.3644 3.3644 sum 6.7288 2 H MulP 0.3178 0.3178 sum 0.6356 3 H MulP 0.3178 0.3178 sum 0.6356 Sum of MulP: up = 4.00000 down = 4.00000 total= 8.00000 ideal(neutral)= 8.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.600000000000 Uele = -4.469164668368 dUele = 0.386800753131 NormRD = 0.218356350957 Criterion = 0.000000000100 ******************* MD= 1 SCF= 5 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.2720 3.2720 sum 6.5439 2 H MulP 0.3640 0.3640 sum 0.7280 3 H MulP 0.3640 0.3640 sum 0.7280 Sum of MulP: up = 4.00000 down = 4.00000 total= 8.00000 ideal(neutral)= 8.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.600000000000 Uele = -4.230153141544 dUele = 0.239011526824 NormRD = 0.146052221756 Criterion = 0.000000000100 ******************* MD= 1 SCF= 6 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.3217 3.3217 sum 6.6433 2 H MulP 0.3392 0.3392 sum 0.6783 3 H MulP 0.3392 0.3392 sum 0.6783 Sum of MulP: up = 4.00000 down = 4.00000 total= 8.00000 ideal(neutral)= 8.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.060000000000 Uele = -4.342825274865 dUele = 0.112672133321 NormRD = 0.062342130180 Criterion = 0.000000000100 ******************* MD= 1 SCF= 7 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.3032 3.3032 sum 6.6063 2 H MulP 0.3484 0.3484 sum 0.6968 3 H MulP 0.3484 0.3484 sum 0.6968 Sum of MulP: up = 4.00000 down = 4.00000 total= 8.00000 ideal(neutral)= 8.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.060000000000 Uele = -4.290395331362 dUele = 0.052429943503 NormRD = 0.002849704511 Criterion = 0.000000000100 ******************* MD= 1 SCF= 8 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.3036 3.3036 sum 6.6072 2 H MulP 0.3482 0.3482 sum 0.6964 3 H MulP 0.3482 0.3482 sum 0.6964 Sum of MulP: up = 4.00000 down = 4.00000 total= 8.00000 ideal(neutral)= 8.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.060000000000 Uele = -4.290802442454 dUele = 0.000407111092 NormRD = 0.000745486041 Criterion = 0.000000000100 ******************* MD= 1 SCF= 9 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.3038 3.3038 sum 6.6075 2 H MulP 0.3481 0.3481 sum 0.6962 3 H MulP 0.3481 0.3481 sum 0.6962 Sum of MulP: up = 4.00000 down = 4.00000 total= 8.00000 ideal(neutral)= 8.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.060000000000 Uele = -4.290762500441 dUele = 0.000039942013 NormRD = 0.000043194136 Criterion = 0.000000000100 ******************* MD= 1 SCF=10 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.3037 3.3037 sum 6.6075 2 H MulP 0.3481 0.3481 sum 0.6963 3 H MulP 0.3481 0.3481 sum 0.6963 Sum of MulP: up = 4.00000 down = 4.00000 total= 8.00000 ideal(neutral)= 8.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.060000000000 Uele = -4.290743223922 dUele = 0.000019276519 NormRD = 0.000001611618 Criterion = 0.000000000100 ******************* MD= 1 SCF=11 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.3037 3.3037 sum 6.6075 2 H MulP 0.3481 0.3481 sum 0.6963 3 H MulP 0.3481 0.3481 sum 0.6963 Sum of MulP: up = 4.00000 down = 4.00000 total= 8.00000 ideal(neutral)= 8.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.060000000000 Uele = -4.290741978281 dUele = 0.000001245641 NormRD = 0.000000042662 Criterion = 0.000000000100 ******************* MD= 1 SCF=12 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.3037 3.3037 sum 6.6075 2 H MulP 0.3481 0.3481 sum 0.6963 3 H MulP 0.3481 0.3481 sum 0.6963 Sum of MulP: up = 4.00000 down = 4.00000 total= 8.00000 ideal(neutral)= 8.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.060000000000 Uele = -4.290741973436 dUele = 0.000000004845 NormRD = 0.000000011380 Criterion = 0.000000000100 ******************* MD= 1 SCF=13 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.3037 3.3037 sum 6.6075 2 H MulP 0.3481 0.3481 sum 0.6963 3 H MulP 0.3481 0.3481 sum 0.6963 Sum of MulP: up = 4.00000 down = 4.00000 total= 8.00000 ideal(neutral)= 8.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.060000000000 Uele = -4.290741981164 dUele = 0.000000007728 NormRD = 0.000000000355 Criterion = 0.000000000100 ******************* MD= 1 SCF=14 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.3037 3.3037 sum 6.6075 2 H MulP 0.3481 0.3481 sum 0.6963 3 H MulP 0.3481 0.3481 sum 0.6963 Sum of MulP: up = 4.00000 down = 4.00000 total= 8.00000 ideal(neutral)= 8.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.060000000000 Uele = -4.290741981281 dUele = 0.000000000118 NormRD = 0.000000000008 Criterion = 0.000000000100 ******************* MD= 1 SCF=15 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.3037 3.3037 sum 6.6075 2 H MulP 0.3481 0.3481 sum 0.6963 3 H MulP 0.3481 0.3481 sum 0.6963 Sum of MulP: up = 4.00000 down = 4.00000 total= 8.00000 ideal(neutral)= 8.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.060000000000 Uele = -4.290741981283 dUele = 0.000000000001 NormRD = 0.000000000001 Criterion = 0.000000000100 Force calculation Force calculation #1 Force calculation #2 Force calculation #3 Force calculation #4 Force calculation #5 Total Energy Force calculation #6 Force calculation #7 ******************************************************* Dipole moment (Debye) ******************************************************* Absolute D 1.90035331 Dx Dy Dz Total -0.00000000 1.90035331 0.00000000 Core 0.00000000 5.62935837 0.00000000 Electron -0.00000000 -3.72900506 0.00000000 Back ground 0.00000000 -0.00000000 0.00000000 ******************************************************* Total Energy (Hartree) at MD = 1 ******************************************************* Uele = -4.290741981283 Ukin = 12.550889115279 UH0 = -20.135991826795 UH1 = 0.049256795503 Una = -15.734867849695 Unl = 3.434191232528 Uxc0 = -2.261589100408 Uxc1 = -2.261589100408 Ucore = 6.982816022051 Uhub = 0.000000000000 Ucs = 0.000000000000 Uzs = 0.000000000000 Uzo = 0.000000000000 Uef = -0.008632438268 UvdW = 0.000000000000 Utot = -17.385517150213 Note: Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW Uele: band energy Ukin: kinetic energy UH0: electric part of screened Coulomb energy UH1: difference electron-electron Coulomb energy Una: neutral atom potential energy Unl: non-local potential energy Uxc0: exchange-correlation energy for alpha spin Uxc1: exchange-correlation energy for beta spin Ucore: core-core Coulomb energy Uhub: LDA+U energy Ucs: constraint energy for spin orientation Uzs: Zeeman term for spin magnetic moment Uzo: Zeeman term for orbital magnetic moment Uef: electric energy by electric field UvdW: semi-empirical vdW energy (see also PRB 72, 045121(2005) for the energy contributions) ******************************************************* Computational times (s) at MD = 1 ******************************************************* DFT in total = 13.98665 Set_OLP_Kin = 0.19159 Set_Nonlocal = 0.04908 Set_ProExpn_VNA = 0.23852 Set_Hamiltonian = 7.80347 Poisson = 0.57421 diagonalization = 0.00981 Mixing_DM = 2.45891 Force = 0.47619 Total_Energy = 0.73915 Set_Aden_Grid = 0.07888 Set_Orbitals_Grid = 0.06831 Set_Density_Grid = 0.37145 RestartFileDFT = 0.00394 Mulliken_Charge = 0.00172 FFT(2D)_Density = 0.65612 ******************************************************* MD or geometry opt. at MD = 1 ******************************************************* outputting data on grids to files... *********************************************************** *********************************************************** Computational Time (second) *********************************************************** *********************************************************** Min_ID Min_Time Max_ID Max_Time Total Computational Time = 0 22.715 0 22.715 readfile = 0 7.475 0 7.475 truncation = 0 0.000 0 0.000 MD_pac = 0 0.000 0 0.000 OutData = 0 0.916 0 0.916 DFT = 0 13.987 0 13.987 *** In DFT *** Set_OLP_Kin = 0 0.192 0 0.192 Set_Nonlocal = 0 0.049 0 0.049 Set_ProExpn_VNA = 0 0.239 0 0.239 Set_Hamiltonian = 0 7.803 0 7.803 Poisson = 0 0.574 0 0.574 Diagonalization = 0 0.010 0 0.010 Mixing_DM = 0 2.459 0 2.459 Force = 0 0.476 0 0.476 Total_Energy = 0 0.739 0 0.739 Set_Aden_Grid = 0 0.079 0 0.079 Set_Orbitals_Grid = 0 0.068 0 0.068 Set_Density_Grid = 0 0.371 0 0.371 RestartFileDFT = 0 0.004 0 0.004 Mulliken_Charge = 0 0.002 0 0.002 FFT(2D)_Density = 0 0.656 0 0.656 Others = 0 0.265 0 0.265 The calculation was normally finished. ******************************************************* ******************************************************* Welcome to OpenMX Ver. 3.8.5 Copyright (C), 2002-2009, T.Ozaki OpenMX comes with ABSOLUTELY NO WARRANTY. This is free software, and you are welcome to redistribute it under the constitution of the GNU-GPL. ******************************************************* ******************************************************* ******************************************************* read the input file and initializing ******************************************************* automatically determied UnitCell(Ang.) from atomic positions and Rc of PAOs (margin= 10.00%) 8.650540 0.000000 0.000000 0.000000 7.629740 0.000000 0.000000 0.000000 6.985140 widened unit cell to fit energy cutoff (Ang.) A = 8.687282 0.000000 0.000000 (64) B = 0.000000 8.144327 0.000000 (60) C = 0.000000 0.000000 7.329894 (54) Your input file was normally read. The system includes 2 species and 3 atoms. ******************************************************* PAO and VPS ******************************************************* PAOs of species H were normally found. PAOs of species O were normally found. VPSs of species H were normally found. H_CA13.vps is j-dependent. In case of scf.SpinOrbit.Coupling=off, j-dependent pseudo potentials are averaged by j-degeneracy, which corresponds to a scalar relativistic treatment. VPSs of species O were normally found. O_CA13.vps is j-dependent. In case of scf.SpinOrbit.Coupling=off, j-dependent pseudo potentials are averaged by j-degeneracy, which corresponds to a scalar relativistic treatment. ******************************************************* Fourier transform of PAO and projectors of VNL ******************************************************* Fourier transform of pseudo atomic orbitals Fourier transform of non-local projectors Fourier transform of VNA separable projectors Fourier transform of VNA potentials Fourier transform of product of PAOs ******************************************************* Allocation of atoms to proccesors at MD_iter= 1 ******************************************************* proc = 0 # of atoms= 3 estimated weight= 3.00000 ******************************************************* Analysis of neighbors and setting of grids ******************************************************* TFNAN= 6 Average FNAN= 2.00000 TSNAN= 0 Average SNAN= 0.00000 CpyCell= 1 ct_AN= 1 FNAN SNAN 2 0 CpyCell= 1 ct_AN= 2 FNAN SNAN 2 0 CpyCell= 1 ct_AN= 3 FNAN SNAN 2 0 TFNAN= 6 Average FNAN= 2.00000 TSNAN= 0 Average SNAN= 0.00000 CpyCell= 2 ct_AN= 1 FNAN SNAN 2 0 CpyCell= 2 ct_AN= 2 FNAN SNAN 2 0 CpyCell= 2 ct_AN= 3 FNAN SNAN 2 0 TFNAN= 6 Average FNAN= 2.00000 TSNAN= 0 Average SNAN= 0.00000 CpyCell= 2 ct_AN= 1 FNAN SNAN 2 0 CpyCell= 2 ct_AN= 2 FNAN SNAN 2 0 CpyCell= 2 ct_AN= 3 FNAN SNAN 2 0 The system is molecule. lattice vectors (bohr) A = 16.416583104219, 0.000000000000, 0.000000000000 B = 0.000000000000, 15.390546660206, 0.000000000000 C = 0.000000000000, 0.000000000000, 13.851491994185 reciprocal lattice vectors (bohr^-1) RA = 0.382734048084, 0.000000000000, 0.000000000000 RB = 0.000000000000, 0.408249651289, 0.000000000000 RC = 0.000000000000, 0.000000000000, 0.453610723655 Grid_Origin -8.080036996608 -6.828765821730 -6.797491441591 Cell_Volume = 3499.720575024560 (Bohr^3) GridVol = 0.016877510489 (Bohr^3) Grid_Origin -8.080036996608 -6.828765821730 -6.797491441591 Cell_Volume = 3499.720575024560 (Bohr^3) GridVol = 0.016877510489 (Bohr^3) Info. of cutoff energy and num. of grids lattice vectors (bohr) A = 16.416583104219, 0.000000000000, 0.000000000000 B = 0.000000000000, 15.390546660206, 0.000000000000 C = 0.000000000000, 0.000000000000, 13.851491994185 reciprocal lattice vectors (bohr^-1) RA = 0.382734048084, 0.000000000000, 0.000000000000 RB = 0.000000000000, 0.408249651289, 0.000000000000 RC = 0.000000000000, 0.000000000000, 0.453610723655 Required cutoff energy (Ryd) for 3D-grids = 150.0000 Used cutoff energy (Ryd) for 3D-grids = 150.0010, 150.0010, 150.0010 Num. of grids of a-, b-, and c-axes = 64, 60, 54 Grid_Origin -8.080036996608 -6.828765821730 -6.797491441591 Cell_Volume = 3499.720575024560 (Bohr^3) GridVol = 0.016877510489 (Bohr^3) Cell vectors (bohr) of the grid cell (gtv) gtv_a = 0.256509111003, 0.000000000000, 0.000000000000 gtv_b = 0.000000000000, 0.256509111003, 0.000000000000 gtv_c = 0.000000000000, 0.000000000000, 0.256509111003 |gtv_a| = 0.256509111003 |gtv_b| = 0.256509111003 |gtv_c| = 0.256509111003 Num. of grids overlapping with atom 1 = 53496 Num. of grids overlapping with atom 2 = 53612 Num. of grids overlapping with atom 3 = 53612 ******************************************************* SCF calculation at MD = 1 ******************************************************* Calculation of the overlap matrix Calculation of the nonlocal matrix Calculation of the VNA projector matrix ******************* MD= 1 SCF= 1 ******************* Solving the eigenvalue problem... 1 O MulP 3.5838 3.5838 sum 7.1677 2 H MulP 0.2081 0.2081 sum 0.4162 3 H MulP 0.2081 0.2081 sum 0.4162 Sum of MulP: up = 4.00000 down = 4.00000 total= 8.00000 ideal(neutral)= 8.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.100000000000 Uele = -5.178671411001 dUele = 1.000000000000 NormRD = 1.000000000000 Criterion = 0.000000000100 ******************* MD= 1 SCF= 2 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.3635 3.3635 sum 6.7271 2 H MulP 0.3182 0.3182 sum 0.6365 3 H MulP 0.3182 0.3182 sum 0.6365 Sum of MulP: up = 4.00000 down = 4.00000 total= 8.00000 ideal(neutral)= 8.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.313207069647 Uele = -4.478565347766 dUele = 0.700106063235 NormRD = 0.825059031093 Criterion = 0.000000000100 ******************* MD= 1 SCF= 3 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1710 3.1710 sum 6.3420 2 H MulP 0.4145 0.4145 sum 0.8290 3 H MulP 0.4145 0.4145 sum 0.8290 Sum of MulP: up = 4.00000 down = 4.00000 total= 8.00000 ideal(neutral)= 8.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.400000000000 Uele = -4.002202802493 dUele = 0.476362545273 NormRD = 0.457154952149 Criterion = 0.000000000100 ******************* MD= 1 SCF= 4 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.0580 3.0580 sum 6.1160 2 H MulP 0.4710 0.4710 sum 0.9420 3 H MulP 0.4710 0.4710 sum 0.9420 Sum of MulP: up = 4.00000 down = 4.00000 total= 8.00000 ideal(neutral)= 8.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.400000000000 Uele = -3.781376356589 dUele = 0.220826445904 NormRD = 0.379246615570 Criterion = 0.000000000100 ******************* MD= 1 SCF= 5 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.3416 3.3416 sum 6.6832 2 H MulP 0.3292 0.3292 sum 0.6584 3 H MulP 0.3292 0.3292 sum 0.6584 Sum of MulP: up = 4.00000 down = 4.00000 total= 8.00000 ideal(neutral)= 8.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.400000000000 Uele = -4.417478625260 dUele = 0.636102268671 NormRD = 0.058753056119 Criterion = 0.000000000100 ******************* MD= 1 SCF= 6 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.2953 3.2953 sum 6.5905 2 H MulP 0.3524 0.3524 sum 0.7047 3 H MulP 0.3524 0.3524 sum 0.7047 Sum of MulP: up = 4.00000 down = 4.00000 total= 8.00000 ideal(neutral)= 8.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.400000000000 Uele = -4.292761983598 dUele = 0.124716641662 NormRD = 0.022753249050 Criterion = 0.000000000100 ******************* MD= 1 SCF= 7 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.2949 3.2949 sum 6.5897 2 H MulP 0.3526 0.3526 sum 0.7051 3 H MulP 0.3526 0.3526 sum 0.7051 Sum of MulP: up = 4.00000 down = 4.00000 total= 8.00000 ideal(neutral)= 8.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.400000000000 Uele = -4.283417267909 dUele = 0.009344715690 NormRD = 0.010544734322 Criterion = 0.000000000100 ******************* MD= 1 SCF= 8 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.3002 3.3002 sum 6.6004 2 H MulP 0.3499 0.3499 sum 0.6998 3 H MulP 0.3499 0.3499 sum 0.6998 Sum of MulP: up = 4.00000 down = 4.00000 total= 8.00000 ideal(neutral)= 8.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.400000000000 Uele = -4.294930357104 dUele = 0.011513089195 NormRD = 0.000298704076 Criterion = 0.000000000100 ******************* MD= 1 SCF= 9 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.3002 3.3002 sum 6.6004 2 H MulP 0.3499 0.3499 sum 0.6998 3 H MulP 0.3499 0.3499 sum 0.6998 Sum of MulP: up = 4.00000 down = 4.00000 total= 8.00000 ideal(neutral)= 8.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.400000000000 Uele = -4.294873051398 dUele = 0.000057305706 NormRD = 0.000032264623 Criterion = 0.000000000100 ******************* MD= 1 SCF=10 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.3002 3.3002 sum 6.6005 2 H MulP 0.3499 0.3499 sum 0.6998 3 H MulP 0.3499 0.3499 sum 0.6998 Sum of MulP: up = 4.00000 down = 4.00000 total= 8.00000 ideal(neutral)= 8.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.400000000000 Uele = -4.294943122351 dUele = 0.000070070953 NormRD = 0.000001908479 Criterion = 0.000000000100 ******************* MD= 1 SCF=11 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.3002 3.3002 sum 6.6005 2 H MulP 0.3499 0.3499 sum 0.6998 3 H MulP 0.3499 0.3499 sum 0.6998 Sum of MulP: up = 4.00000 down = 4.00000 total= 8.00000 ideal(neutral)= 8.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.400000000000 Uele = -4.294945591883 dUele = 0.000002469532 NormRD = 0.000000238258 Criterion = 0.000000000100 ******************* MD= 1 SCF=12 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.3002 3.3002 sum 6.6005 2 H MulP 0.3499 0.3499 sum 0.6998 3 H MulP 0.3499 0.3499 sum 0.6998 Sum of MulP: up = 4.00000 down = 4.00000 total= 8.00000 ideal(neutral)= 8.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.400000000000 Uele = -4.294945333199 dUele = 0.000000258683 NormRD = 0.000000012263 Criterion = 0.000000000100 ******************* MD= 1 SCF=13 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.3002 3.3002 sum 6.6005 2 H MulP 0.3499 0.3499 sum 0.6998 3 H MulP 0.3499 0.3499 sum 0.6998 Sum of MulP: up = 4.00000 down = 4.00000 total= 8.00000 ideal(neutral)= 8.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.400000000000 Uele = -4.294945308717 dUele = 0.000000024482 NormRD = 0.000000000085 Criterion = 0.000000000100 ******************* MD= 1 SCF=14 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.3002 3.3002 sum 6.6005 2 H MulP 0.3499 0.3499 sum 0.6998 3 H MulP 0.3499 0.3499 sum 0.6998 Sum of MulP: up = 4.00000 down = 4.00000 total= 8.00000 ideal(neutral)= 8.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.400000000000 Uele = -4.294945308584 dUele = 0.000000000133 NormRD = 0.000000000001 Criterion = 0.000000000100 ******************* MD= 1 SCF=15 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.3002 3.3002 sum 6.6005 2 H MulP 0.3499 0.3499 sum 0.6998 3 H MulP 0.3499 0.3499 sum 0.6998 Sum of MulP: up = 4.00000 down = 4.00000 total= 8.00000 ideal(neutral)= 8.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.400000000000 Uele = -4.294945308585 dUele = 0.000000000001 NormRD = 0.000000000000 Criterion = 0.000000000100 Force calculation Force calculation #1 Force calculation #2 Force calculation #3 Force calculation #4 Force calculation #5 Total Energy Force calculation #6 Force calculation #7 ******************************************************* Dipole moment (Debye) ******************************************************* Absolute D 1.94275568 Dx Dy Dz Total -0.00000000 1.94275568 0.00000000 Core 0.00000000 5.62935837 0.00000000 Electron -0.00000000 -3.68660269 0.00000000 Back ground -0.00000000 -0.00000000 0.00000000 ******************************************************* Total Energy (Hartree) at MD = 1 ******************************************************* Uele = -4.294945308585 Ukin = 12.539346497161 UH0 = -20.135991826795 UH1 = 0.048769426940 Una = -15.707493896776 Unl = 3.365929069121 Uxc0 = -2.214126112615 Uxc1 = -2.214126112615 Ucore = 6.982816022051 Uhub = 0.000000000000 Ucs = 0.000000000000 Uzs = 0.000000000000 Uzo = 0.000000000000 Uef = 0.000000000000 UvdW = 0.000000000000 Utot = -17.334876933527 Note: Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW Uele: band energy Ukin: kinetic energy UH0: electric part of screened Coulomb energy UH1: difference electron-electron Coulomb energy Una: neutral atom potential energy Unl: non-local potential energy Uxc0: exchange-correlation energy for alpha spin Uxc1: exchange-correlation energy for beta spin Ucore: core-core Coulomb energy Uhub: LDA+U energy Ucs: constraint energy for spin orientation Uzs: Zeeman term for spin magnetic moment Uzo: Zeeman term for orbital magnetic moment Uef: electric energy by electric field UvdW: semi-empirical vdW energy (see also PRB 72, 045121(2005) for the energy contributions) ******************************************************* Computational times (s) at MD = 1 ******************************************************* DFT in total = 2.72184 Set_OLP_Kin = 0.09531 Set_Nonlocal = 0.04986 Set_ProExpn_VNA = 0.20630 Set_Hamiltonian = 0.45307 Poisson = 0.48163 diagonalization = 0.00921 Mixing_DM = 0.00119 Force = 0.44116 Total_Energy = 0.54052 Set_Aden_Grid = 0.06210 Set_Orbitals_Grid = 0.06487 Set_Density_Grid = 0.30664 RestartFileDFT = 0.00234 Mulliken_Charge = 0.00168 FFT(2D)_Density = 0.00000 ******************************************************* MD or geometry opt. at MD = 1 ******************************************************* SD_scaling= 1.259817324332 |Maximum force| (Hartree/Bohr) = 0.090802720388 Criterion (Hartree/Bohr) = 0.000000000000 atom= 1, XYZ(ang) Fxyz(a.u.)= 0.0000 -0.0585 0.0000 -0.0000 0.0877 -0.0000 atom= 2, XYZ(ang) Fxyz(a.u.)= 0.8102 0.6149 0.0000 -0.0798 -0.0433 -0.0000 atom= 3, XYZ(ang) Fxyz(a.u.)= -0.8102 0.6149 -0.0000 0.0798 -0.0433 0.0000 ******************************************************* Analysis of neighbors and setting of grids ******************************************************* ******************************************************* Allocation of atoms to proccesors at MD_iter= 2 ******************************************************* proc = 0 # of atoms= 3 estimated weight= 3.00000 TFNAN= 6 Average FNAN= 2.00000 TSNAN= 0 Average SNAN= 0.00000 CpyCell= 2 ct_AN= 1 FNAN SNAN 2 0 CpyCell= 2 ct_AN= 2 FNAN SNAN 2 0 CpyCell= 2 ct_AN= 3 FNAN SNAN 2 0 Info. of cutoff energy and num. of grids lattice vectors (bohr) A = 16.416583104219, 0.000000000000, 0.000000000000 B = 0.000000000000, 15.390546660206, 0.000000000000 C = 0.000000000000, 0.000000000000, 13.851491994185 reciprocal lattice vectors (bohr^-1) RA = 0.382734048084, 0.000000000000, 0.000000000000 RB = 0.000000000000, 0.408249651289, 0.000000000000 RC = 0.000000000000, 0.000000000000, 0.453610723655 Required cutoff energy (Ryd) for 3D-grids = 150.0000 Used cutoff energy (Ryd) for 3D-grids = 150.0010, 150.0010, 150.0010 Num. of grids of a-, b-, and c-axes = 64, 60, 54 Cell_Volume = 3499.720575024560 (Bohr^3) GridVol = 0.016877510489 (Bohr^3) Cell vectors (bohr) of the grid cell (gtv) gtv_a = 0.256509111003, 0.000000000000, 0.000000000000 gtv_b = 0.000000000000, 0.256509111003, 0.000000000000 gtv_c = 0.000000000000, 0.000000000000, 0.256509111003 |gtv_a| = 0.256509111003 |gtv_b| = 0.256509111003 |gtv_c| = 0.256509111003 Num. of grids overlapping with atom 1 = 53616 Num. of grids overlapping with atom 2 = 53606 Num. of grids overlapping with atom 3 = 53606 ******************************************************* SCF calculation at MD = 2 ******************************************************* Calculation of the overlap matrix Calculation of the nonlocal matrix Calculation of the VNA projector matrix ******************* MD= 2 SCF= 1 ******************* Found restart files Poisson's equation using FFT... Solving the eigenvalue problem... 1 O MulP 3.1993 3.1993 sum 6.3986 2 H MulP 0.4003 0.4003 sum 0.8007 3 H MulP 0.4003 0.4003 sum 0.8007 Sum of MulP: up = 4.00000 down = 4.00000 total= 8.00000 ideal(neutral)= 8.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.400000000000 Uele = -3.957206161686 dUele = 1.000000000000 NormRD = 1.000000000000 Criterion = 0.000000000100 ******************* MD= 2 SCF= 2 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.4029 3.4029 sum 6.8059 2 H MulP 0.2985 0.2985 sum 0.5971 3 H MulP 0.2985 0.2985 sum 0.5971 Sum of MulP: up = 4.00000 down = 4.00000 total= 8.00000 ideal(neutral)= 8.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.400000000000 Uele = -4.433873440824 dUele = 0.476667279138 NormRD = 0.203676157685 Criterion = 0.000000000100 ******************* MD= 2 SCF= 3 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.2422 3.2422 sum 6.4844 2 H MulP 0.3789 0.3789 sum 0.7578 3 H MulP 0.3789 0.3789 sum 0.7578 Sum of MulP: up = 4.00000 down = 4.00000 total= 8.00000 ideal(neutral)= 8.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.400000000000 Uele = -4.059343689054 dUele = 0.374529751770 NormRD = 0.044943400423 Criterion = 0.000000000100 ******************* MD= 2 SCF= 4 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.2755 3.2755 sum 6.5509 2 H MulP 0.3623 0.3623 sum 0.7245 3 H MulP 0.3623 0.3623 sum 0.7245 Sum of MulP: up = 4.00000 down = 4.00000 total= 8.00000 ideal(neutral)= 8.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.400000000000 Uele = -4.128771379688 dUele = 0.069427690633 NormRD = 0.008896903716 Criterion = 0.000000000100 ******************* MD= 2 SCF= 5 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.2676 3.2676 sum 6.5352 2 H MulP 0.3662 0.3662 sum 0.7324 3 H MulP 0.3662 0.3662 sum 0.7324 Sum of MulP: up = 4.00000 down = 4.00000 total= 8.00000 ideal(neutral)= 8.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.400000000000 Uele = -4.110212700801 dUele = 0.018558678887 NormRD = 0.004278494523 Criterion = 0.000000000100 ******************* MD= 2 SCF= 6 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.2680 3.2680 sum 6.5360 2 H MulP 0.3660 0.3660 sum 0.7320 3 H MulP 0.3660 0.3660 sum 0.7320 Sum of MulP: up = 4.00000 down = 4.00000 total= 8.00000 ideal(neutral)= 8.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.400000000000 Uele = -4.109226148178 dUele = 0.000986552622 NormRD = 0.001503526955 Criterion = 0.000000000100 ******************* MD= 2 SCF= 7 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.2690 3.2690 sum 6.5379 2 H MulP 0.3655 0.3655 sum 0.7310 3 H MulP 0.3655 0.3655 sum 0.7310 Sum of MulP: up = 4.00000 down = 4.00000 total= 8.00000 ideal(neutral)= 8.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.400000000000 Uele = -4.111556447414 dUele = 0.002330299235 NormRD = 0.000140650748 Criterion = 0.000000000100 ******************* MD= 2 SCF= 8 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.2691 3.2691 sum 6.5381 2 H MulP 0.3655 0.3655 sum 0.7309 3 H MulP 0.3655 0.3655 sum 0.7309 Sum of MulP: up = 4.00000 down = 4.00000 total= 8.00000 ideal(neutral)= 8.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.400000000000 Uele = -4.111747755383 dUele = 0.000191307969 NormRD = 0.000002202727 Criterion = 0.000000000100 ******************* MD= 2 SCF= 9 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.2690 3.2690 sum 6.5381 2 H MulP 0.3655 0.3655 sum 0.7310 3 H MulP 0.3655 0.3655 sum 0.7310 Sum of MulP: up = 4.00000 down = 4.00000 total= 8.00000 ideal(neutral)= 8.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.400000000000 Uele = -4.111745698951 dUele = 0.000002056432 NormRD = 0.000000082959 Criterion = 0.000000000100 ******************* MD= 2 SCF=10 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.2690 3.2690 sum 6.5381 2 H MulP 0.3655 0.3655 sum 0.7310 3 H MulP 0.3655 0.3655 sum 0.7310 Sum of MulP: up = 4.00000 down = 4.00000 total= 8.00000 ideal(neutral)= 8.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.400000000000 Uele = -4.111745581555 dUele = 0.000000117396 NormRD = 0.000000006815 Criterion = 0.000000000100 ******************* MD= 2 SCF=11 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.2690 3.2690 sum 6.5381 2 H MulP 0.3655 0.3655 sum 0.7310 3 H MulP 0.3655 0.3655 sum 0.7310 Sum of MulP: up = 4.00000 down = 4.00000 total= 8.00000 ideal(neutral)= 8.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.400000000000 Uele = -4.111745590846 dUele = 0.000000009291 NormRD = 0.000000000380 Criterion = 0.000000000100 ******************* MD= 2 SCF=12 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.2690 3.2690 sum 6.5381 2 H MulP 0.3655 0.3655 sum 0.7310 3 H MulP 0.3655 0.3655 sum 0.7310 Sum of MulP: up = 4.00000 down = 4.00000 total= 8.00000 ideal(neutral)= 8.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.400000000000 Uele = -4.111745591436 dUele = 0.000000000590 NormRD = 0.000000000004 Criterion = 0.000000000100 ******************* MD= 2 SCF=13 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.2690 3.2690 sum 6.5381 2 H MulP 0.3655 0.3655 sum 0.7310 3 H MulP 0.3655 0.3655 sum 0.7310 Sum of MulP: up = 4.00000 down = 4.00000 total= 8.00000 ideal(neutral)= 8.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.400000000000 Uele = -4.111745591430 dUele = 0.000000000006 NormRD = 0.000000000000 Criterion = 0.000000000100 Force calculation Force calculation #1 Force calculation #2 Force calculation #3 Force calculation #4 Force calculation #5 Total Energy Force calculation #6 Force calculation #7 ******************************************************* Dipole moment (Debye) ******************************************************* Absolute D 1.97377856 Dx Dy Dz Total -0.00000000 1.97377856 0.00000000 Core 0.00000000 4.22092276 0.00000000 Electron -0.00000000 -2.24714420 0.00000000 Back ground -0.00000000 -0.00000000 0.00000000 ******************************************************* Total Energy (Hartree) at MD = 2 ******************************************************* Uele = -4.111745591430 Ukin = 12.244505522644 UH0 = -19.813198680550 UH1 = 0.046092839486 Una = -15.159152078735 Unl = 3.336295797662 Uxc0 = -2.178548677656 Uxc1 = -2.178548677656 Ucore = 6.354236414148 Uhub = 0.000000000000 Ucs = 0.000000000000 Uzs = 0.000000000000 Uzo = 0.000000000000 Uef = 0.000000000000 UvdW = 0.000000000000 Utot = -17.348317540656 Note: Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW Uele: band energy Ukin: kinetic energy UH0: electric part of screened Coulomb energy UH1: difference electron-electron Coulomb energy Una: neutral atom potential energy Unl: non-local potential energy Uxc0: exchange-correlation energy for alpha spin Uxc1: exchange-correlation energy for beta spin Ucore: core-core Coulomb energy Uhub: LDA+U energy Ucs: constraint energy for spin orientation Uzs: Zeeman term for spin magnetic moment Uzo: Zeeman term for orbital magnetic moment Uef: electric energy by electric field UvdW: semi-empirical vdW energy (see also PRB 72, 045121(2005) for the energy contributions) ******************************************************* Computational times (s) at MD = 2 ******************************************************* DFT in total = 2.47013 Set_OLP_Kin = 0.07716 Set_Nonlocal = 0.04869 Set_ProExpn_VNA = 0.18846 Set_Hamiltonian = 0.38900 Poisson = 0.43951 diagonalization = 0.00794 Mixing_DM = 0.00110 Force = 0.42659 Total_Energy = 0.49390 Set_Aden_Grid = 0.05938 Set_Orbitals_Grid = 0.06476 Set_Density_Grid = 0.26210 RestartFileDFT = 0.00575 Mulliken_Charge = 0.00137 FFT(2D)_Density = 0.00000 ******************************************************* MD or geometry opt. at MD = 2 ******************************************************* SD_scaling= 1.259817324332 |Maximum force| (Hartree/Bohr) = 0.015503107049 Criterion (Hartree/Bohr) = 0.000000000000 atom= 1, XYZ(ang) Fxyz(a.u.)= 0.0000 -0.0585 0.0000 0.0000 -0.0155 0.0000 atom= 2, XYZ(ang) Fxyz(a.u.)= 0.8102 0.6149 0.0000 -0.0082 0.0074 -0.0000 atom= 3, XYZ(ang) Fxyz(a.u.)= -0.8102 0.6149 -0.0000 0.0082 0.0074 0.0000 outputting data on grids to files... *********************************************************** *********************************************************** Computational Time (second) *********************************************************** *********************************************************** Min_ID Min_Time Max_ID Max_Time Total Computational Time = 0 13.531 0 13.531 readfile = 0 7.515 0 7.515 truncation = 0 0.000 0 0.000 MD_pac = 0 0.001 0 0.001 OutData = 0 0.436 0 0.436 DFT = 0 5.192 0 5.192 *** In DFT *** Set_OLP_Kin = 0 0.172 0 0.172 Set_Nonlocal = 0 0.099 0 0.099 Set_ProExpn_VNA = 0 0.395 0 0.395 Set_Hamiltonian = 0 0.842 0 0.842 Poisson = 0 0.921 0 0.921 Diagonalization = 0 0.017 0 0.017 Mixing_DM = 0 0.002 0 0.002 Force = 0 0.868 0 0.868 Total_Energy = 0 1.034 0 1.034 Set_Aden_Grid = 0 0.121 0 0.121 Set_Orbitals_Grid = 0 0.130 0 0.130 Set_Density_Grid = 0 0.569 0 0.569 RestartFileDFT = 0 0.008 0 0.008 Mulliken_Charge = 0 0.003 0 0.003 FFT(2D)_Density = 0 0.000 0 0.000 Others = 0 0.010 0 0.010 The calculation was normally finished. ******************************************************* ******************************************************* Welcome to OpenMX Ver. 3.8.5 Copyright (C), 2002-2009, T.Ozaki OpenMX comes with ABSOLUTELY NO WARRANTY. This is free software, and you are welcome to redistribute it under the constitution of the GNU-GPL. ******************************************************* ******************************************************* ******************************************************* read the input file and initializing ******************************************************* automatically determied UnitCell(Ang.) from atomic positions and Rc of PAOs (margin= 10.00%) 9.313520 0.000000 0.000000 0.000000 9.313520 0.000000 0.000000 0.000000 9.313520 widened unit cell to fit energy cutoff (Ang.) A = 9.865718 0.000000 0.000000 (90) B = 0.000000 9.865718 0.000000 (90) C = 0.000000 0.000000 9.865718 (90) Automatic determination of Kerker_factor: 1.483602839920 Your input file was normally read. The system includes 2 species and 2 atoms. ******************************************************* PAO and VPS ******************************************************* PAOs of species Mn were normally found. PAOs of species H were normally found. VPSs of species Mn were normally found. Mn_PBE13.vps is j-dependent. In case of scf.SpinOrbit.Coupling=off, j-dependent pseudo potentials are averaged by j-degeneracy, which corresponds to a scalar relativistic treatment. VPSs of species H were normally found. H_PBE13.vps is j-dependent. In case of scf.SpinOrbit.Coupling=off, j-dependent pseudo potentials are averaged by j-degeneracy, which corresponds to a scalar relativistic treatment. ******************************************************* Fourier transform of PAO and projectors of VNL ******************************************************* Fourier transform of pseudo atomic orbitals Fourier transform of non-local projectors Fourier transform of VNA separable projectors Fourier transform of VNA potentials Fourier transform of product of PAOs ******************************************************* Allocation of atoms to proccesors at MD_iter= 1 ******************************************************* proc = 0 # of atoms= 2 estimated weight= 2.00000 ******************************************************* Analysis of neighbors and setting of grids ******************************************************* TFNAN= 2 Average FNAN= 1.00000 TSNAN= 0 Average SNAN= 0.00000 CpyCell= 1 ct_AN= 1 FNAN SNAN 1 0 CpyCell= 1 ct_AN= 2 FNAN SNAN 1 0 TFNAN= 2 Average FNAN= 1.00000 TSNAN= 0 Average SNAN= 0.00000 CpyCell= 2 ct_AN= 1 FNAN SNAN 1 0 CpyCell= 2 ct_AN= 2 FNAN SNAN 1 0 TFNAN= 2 Average FNAN= 1.00000 TSNAN= 0 Average SNAN= 0.00000 CpyCell= 2 ct_AN= 1 FNAN SNAN 1 0 CpyCell= 2 ct_AN= 2 FNAN SNAN 1 0 The system is molecule. lattice vectors (bohr) A = 18.643503130956, 0.000000000000, 0.000000000000 B = 0.000000000000, 18.643503130956, 0.000000000000 C = 0.000000000000, 0.000000000000, 18.643503130956 reciprocal lattice vectors (bohr^-1) RA = 0.337017419046, 0.000000000000, 0.000000000000 RB = 0.000000000000, 0.337017419046, 0.000000000000 RC = 0.000000000000, 0.000000000000, 0.337017419046 Grid_Origin -7.800882056650 -9.123690248655 -9.407149146942 Cell_Volume = 6480.112714637663 (Bohr^3) GridVol = 0.008889043504 (Bohr^3) Grid_Origin -7.800882056650 -9.123690248655 -9.407149146942 Cell_Volume = 6480.112714637663 (Bohr^3) GridVol = 0.008889043504 (Bohr^3) Info. of cutoff energy and num. of grids lattice vectors (bohr) A = 18.643503130956, 0.000000000000, 0.000000000000 B = 0.000000000000, 18.643503130956, 0.000000000000 C = 0.000000000000, 0.000000000000, 18.643503130956 reciprocal lattice vectors (bohr^-1) RA = 0.337017419046, 0.000000000000, 0.000000000000 RB = 0.000000000000, 0.337017419046, 0.000000000000 RC = 0.000000000000, 0.000000000000, 0.337017419046 Required cutoff energy (Ryd) for 3D-grids = 230.0000 Used cutoff energy (Ryd) for 3D-grids = 230.0010, 230.0010, 230.0010 Num. of grids of a-, b-, and c-axes = 90, 90, 90 Grid_Origin -7.800882056650 -9.123690248655 -9.407149146942 Cell_Volume = 6480.112714637663 (Bohr^3) GridVol = 0.008889043504 (Bohr^3) Cell vectors (bohr) of the grid cell (gtv) gtv_a = 0.207150034788, 0.000000000000, 0.000000000000 gtv_b = 0.000000000000, 0.207150034788, 0.000000000000 gtv_c = 0.000000000000, 0.000000000000, 0.207150034788 |gtv_a| = 0.207150034788 |gtv_b| = 0.207150034788 |gtv_c| = 0.207150034788 Num. of grids overlapping with atom 1 = 241229 Num. of grids overlapping with atom 2 = 58928 ******************************************************* SCF calculation at MD = 1 ******************************************************* Calculation of the overlap matrix Calculation of the nonlocal matrix Calculation of the VNA projector matrix ******************* MD= 1 SCF= 1 ******************* Solving the eigenvalue problem... 1 Mn MulP 8.9258 5.7646 sum 14.6903 diff 3.1612 2 H MulP 0.6580 0.6517 sum 1.3097 diff 0.0063 Sum of MulP: up = 9.58374 down = 6.41626 total= 16.00000 ideal(neutral)= 16.00000 Total Spin Moment (muB) = 3.167486307033 Mixing_weight= 0.030000000000 Uele = -20.569563373567 dUele = 1.000000000000 NormRD = 1.000000000000 Criterion = 0.000000000100 ******************* MD= 1 SCF= 2 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 Mn MulP 9.1778 5.4687 sum 14.6464 diff 3.7091 2 H MulP 0.6859 0.6677 sum 1.3536 diff 0.0182 Sum of MulP: up = 9.86366 down = 6.13634 total= 16.00000 ideal(neutral)= 16.00000 Total Spin Moment (muB) = 3.727316202456 Mixing_weight= 0.030000000000 Uele = -20.322132688164 dUele = 0.247430685404 NormRD = 5.996124409980 Criterion = 0.000000000100 ******************* MD= 1 SCF= 3 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 Mn MulP 9.2738 5.3574 sum 14.6312 diff 3.9164 2 H MulP 0.6901 0.6787 sum 1.3688 diff 0.0114 Sum of MulP: up = 9.96389 down = 6.03611 total= 16.00000 ideal(neutral)= 16.00000 Total Spin Moment (muB) = 3.927788771751 Mixing_weight= 0.030000000000 Uele = -20.137247887765 dUele = 0.184884800399 NormRD = 6.080677713902 Criterion = 0.000000000100 ******************* MD= 1 SCF= 4 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 Mn MulP 9.3041 5.3212 sum 14.6253 diff 3.9829 2 H MulP 0.6873 0.6874 sum 1.3747 diff -0.0000 Sum of MulP: up = 9.99143 down = 6.00857 total= 16.00000 ideal(neutral)= 16.00000 Total Spin Moment (muB) = 3.982866370753 Mixing_weight= 0.600000000000 Uele = -19.969818754166 dUele = 0.167429133599 NormRD = 5.973779742553 Criterion = 0.000000000100 ******************* MD= 1 SCF= 5 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 Mn MulP 9.2899 5.1810 sum 14.4709 diff 4.1089 2 H MulP 0.7101 0.8190 sum 1.5291 diff -0.1089 Sum of MulP: up = 9.99998 down = 6.00002 total= 16.00000 ideal(neutral)= 16.00000 Total Spin Moment (muB) = 3.999962590220 Mixing_weight= 0.600000000000 Uele = -16.982007024824 dUele = 2.987811729342 NormRD = 4.549231037580 Criterion = 0.000000000100 ******************* MD= 1 SCF= 6 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 Mn MulP 9.5760 5.5047 sum 15.0807 diff 4.0713 2 H MulP 0.4240 0.4953 sum 0.9193 diff -0.0713 Sum of MulP: up = 10.00000 down = 6.00000 total= 16.00000 ideal(neutral)= 16.00000 Total Spin Moment (muB) = 3.999998962803 Mixing_weight= 0.600000000000 Uele = -20.091650289752 dUele = 3.109643264928 NormRD = 2.886710223226 Criterion = 0.000000000100 ******************* MD= 1 SCF= 7 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 Mn MulP 9.3315 5.2013 sum 14.5327 diff 4.1302 2 H MulP 0.6685 0.7987 sum 1.4673 diff -0.1302 Sum of MulP: up = 10.00000 down = 6.00000 total= 16.00000 ideal(neutral)= 16.00000 Total Spin Moment (muB) = 4.000000013929 Mixing_weight= 0.600000000000 Uele = -17.710689234063 dUele = 2.380961055689 NormRD = 1.956507193515 Criterion = 0.000000000100 ******************* MD= 1 SCF= 8 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 Mn MulP 9.5436 5.4302 sum 14.9737 diff 4.1134 2 H MulP 0.4564 0.5698 sum 1.0263 diff -0.1134 Sum of MulP: up = 10.00000 down = 6.00000 total= 16.00000 ideal(neutral)= 16.00000 Total Spin Moment (muB) = 3.999999999499 Mixing_weight= 0.060000000000 Uele = -19.631034219121 dUele = 1.920344985058 NormRD = 1.153312756532 Criterion = 0.000000000100 ******************* MD= 1 SCF= 9 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 Mn MulP 9.4711 5.3235 sum 14.7946 diff 4.1476 2 H MulP 0.5289 0.6765 sum 1.2054 diff -0.1476 Sum of MulP: up = 10.00000 down = 6.00000 total= 16.00000 ideal(neutral)= 16.00000 Total Spin Moment (muB) = 4.000000000377 Mixing_weight= 0.060000000000 Uele = -18.837101839450 dUele = 0.793932379671 NormRD = 0.387505553247 Criterion = 0.000000000100 ******************* MD= 1 SCF=10 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 Mn MulP 9.4821 5.3015 sum 14.7836 diff 4.1806 2 H MulP 0.5179 0.6985 sum 1.2164 diff -0.1806 Sum of MulP: up = 10.00000 down = 6.00000 total= 16.00000 ideal(neutral)= 16.00000 Total Spin Moment (muB) = 4.000000007656 Mixing_weight= 0.060000000000 Uele = -18.795005023820 dUele = 0.042096815630 NormRD = 0.115534489515 Criterion = 0.000000000100 ******************* MD= 1 SCF=11 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 Mn MulP 9.4869 5.3061 sum 14.7930 diff 4.1808 2 H MulP 0.5131 0.6939 sum 1.2070 diff -0.1808 Sum of MulP: up = 10.00000 down = 6.00000 total= 16.00000 ideal(neutral)= 16.00000 Total Spin Moment (muB) = 4.000000005432 Mixing_weight= 0.060000000000 Uele = -18.859609829168 dUele = 0.064604805348 NormRD = 0.032683295992 Criterion = 0.000000000100 ******************* MD= 1 SCF=12 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 Mn MulP 9.4904 5.3040 sum 14.7944 diff 4.1864 2 H MulP 0.5096 0.6960 sum 1.2056 diff -0.1864 Sum of MulP: up = 10.00000 down = 6.00000 total= 16.00000 ideal(neutral)= 16.00000 Total Spin Moment (muB) = 4.000000006334 Mixing_weight= 0.060000000000 Uele = -18.865807794185 dUele = 0.006197965017 NormRD = 0.008765502290 Criterion = 0.000000000100 ******************* MD= 1 SCF=13 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 Mn MulP 9.4906 5.3027 sum 14.7933 diff 4.1879 2 H MulP 0.5094 0.6973 sum 1.2067 diff -0.1879 Sum of MulP: up = 10.00000 down = 6.00000 total= 16.00000 ideal(neutral)= 16.00000 Total Spin Moment (muB) = 4.000000006584 Mixing_weight= 0.060000000000 Uele = -18.862952492908 dUele = 0.002855301277 NormRD = 0.002154831276 Criterion = 0.000000000100 ******************* MD= 1 SCF=14 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 Mn MulP 9.4909 5.3026 sum 14.7935 diff 4.1884 2 H MulP 0.5091 0.6974 sum 1.2065 diff -0.1884 Sum of MulP: up = 10.00000 down = 6.00000 total= 16.00000 ideal(neutral)= 16.00000 Total Spin Moment (muB) = 4.000000006440 Mixing_weight= 0.060000000000 Uele = -18.863237780083 dUele = 0.000285287175 NormRD = 0.000730394074 Criterion = 0.000000000100 ******************* MD= 1 SCF=15 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 Mn MulP 9.4910 5.3025 sum 14.7935 diff 4.1885 2 H MulP 0.5090 0.6975 sum 1.2065 diff -0.1885 Sum of MulP: up = 10.00000 down = 6.00000 total= 16.00000 ideal(neutral)= 16.00000 Total Spin Moment (muB) = 4.000000006423 Mixing_weight= 0.060000000000 Uele = -18.863273605474 dUele = 0.000035825391 NormRD = 0.000300290780 Criterion = 0.000000000100 ******************* MD= 1 SCF=16 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 Mn MulP 9.4910 5.3025 sum 14.7935 diff 4.1885 2 H MulP 0.5090 0.6975 sum 1.2065 diff -0.1885 Sum of MulP: up = 10.00000 down = 6.00000 total= 16.00000 ideal(neutral)= 16.00000 Total Spin Moment (muB) = 4.000000006419 Mixing_weight= 0.060000000000 Uele = -18.863316632368 dUele = 0.000043026895 NormRD = 0.000146128615 Criterion = 0.000000000100 ******************* MD= 1 SCF=17 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 Mn MulP 9.4910 5.3025 sum 14.7935 diff 4.1885 2 H MulP 0.5090 0.6975 sum 1.2065 diff -0.1885 Sum of MulP: up = 10.00000 down = 6.00000 total= 16.00000 ideal(neutral)= 16.00000 Total Spin Moment (muB) = 4.000000006421 Mixing_weight= 0.060000000000 Uele = -18.863285401023 dUele = 0.000031231345 NormRD = 0.000052578150 Criterion = 0.000000000100 ******************* MD= 1 SCF=18 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 Mn MulP 9.4910 5.3025 sum 14.7935 diff 4.1885 2 H MulP 0.5090 0.6975 sum 1.2065 diff -0.1885 Sum of MulP: up = 10.00000 down = 6.00000 total= 16.00000 ideal(neutral)= 16.00000 Total Spin Moment (muB) = 4.000000006422 Mixing_weight= 0.060000000000 Uele = -18.863274716784 dUele = 0.000010684239 NormRD = 0.000006063147 Criterion = 0.000000000100 ******************* MD= 1 SCF=19 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 Mn MulP 9.4910 5.3025 sum 14.7935 diff 4.1885 2 H MulP 0.5090 0.6975 sum 1.2065 diff -0.1885 Sum of MulP: up = 10.00000 down = 6.00000 total= 16.00000 ideal(neutral)= 16.00000 Total Spin Moment (muB) = 4.000000006422 Mixing_weight= 0.060000000000 Uele = -18.863272833551 dUele = 0.000001883233 NormRD = 0.000001481589 Criterion = 0.000000000100 ******************* MD= 1 SCF=20 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 Mn MulP 9.4910 5.3025 sum 14.7935 diff 4.1885 2 H MulP 0.5090 0.6975 sum 1.2065 diff -0.1885 Sum of MulP: up = 10.00000 down = 6.00000 total= 16.00000 ideal(neutral)= 16.00000 Total Spin Moment (muB) = 4.000000006422 Mixing_weight= 0.060000000000 Uele = -18.863273000778 dUele = 0.000000167227 NormRD = 0.000000502782 Criterion = 0.000000000100 ******************* MD= 1 SCF=21 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 Mn MulP 9.4910 5.3025 sum 14.7935 diff 4.1885 2 H MulP 0.5090 0.6975 sum 1.2065 diff -0.1885 Sum of MulP: up = 10.00000 down = 6.00000 total= 16.00000 ideal(neutral)= 16.00000 Total Spin Moment (muB) = 4.000000006422 Mixing_weight= 0.060000000000 Uele = -18.863273087877 dUele = 0.000000087099 NormRD = 0.000000127029 Criterion = 0.000000000100 ******************* MD= 1 SCF=22 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 Mn MulP 9.4910 5.3025 sum 14.7935 diff 4.1885 2 H MulP 0.5090 0.6975 sum 1.2065 diff -0.1885 Sum of MulP: up = 10.00000 down = 6.00000 total= 16.00000 ideal(neutral)= 16.00000 Total Spin Moment (muB) = 4.000000006422 Mixing_weight= 0.060000000000 Uele = -18.863273117573 dUele = 0.000000029696 NormRD = 0.000000025232 Criterion = 0.000000000100 ******************* MD= 1 SCF=23 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 Mn MulP 9.4910 5.3025 sum 14.7935 diff 4.1885 2 H MulP 0.5090 0.6975 sum 1.2065 diff -0.1885 Sum of MulP: up = 10.00000 down = 6.00000 total= 16.00000 ideal(neutral)= 16.00000 Total Spin Moment (muB) = 4.000000006422 Mixing_weight= 0.060000000000 Uele = -18.863273124395 dUele = 0.000000006822 NormRD = 0.000000003840 Criterion = 0.000000000100 ******************* MD= 1 SCF=24 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 Mn MulP 9.4910 5.3025 sum 14.7935 diff 4.1885 2 H MulP 0.5090 0.6975 sum 1.2065 diff -0.1885 Sum of MulP: up = 10.00000 down = 6.00000 total= 16.00000 ideal(neutral)= 16.00000 Total Spin Moment (muB) = 4.000000006422 Mixing_weight= 0.060000000000 Uele = -18.863273125359 dUele = 0.000000000964 NormRD = 0.000000000020 Criterion = 0.000000000100 ******************* MD= 1 SCF=25 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 Mn MulP 9.4910 5.3025 sum 14.7935 diff 4.1885 2 H MulP 0.5090 0.6975 sum 1.2065 diff -0.1885 Sum of MulP: up = 10.00000 down = 6.00000 total= 16.00000 ideal(neutral)= 16.00000 Total Spin Moment (muB) = 4.000000006422 Mixing_weight= 0.060000000000 Uele = -18.863273125315 dUele = 0.000000000044 NormRD = 0.000000000186 Criterion = 0.000000000100 Force calculation Force calculation #1 Force calculation #2 Force calculation #3 Force calculation #4 Force calculation #5 Total Energy Force calculation #6 Force calculation #7 ******************************************************* Dipole moment (Debye) ******************************************************* Absolute D 2.30243206 Dx Dy Dz Total -2.27693208 -0.15251331 0.30579959 Core 7.20481020 0.48032068 -0.96064136 Electron -9.48174228 -0.63283399 1.26644095 Back ground -0.00000000 -0.00000000 0.00000000 ******************************************************* Total Energy (Hartree) at MD = 1 ******************************************************* Uele = -18.863273125315 Ukin = 56.962796847850 UH0 = -92.616830894566 UH1 = 0.035947335156 Una = -55.934932230322 Unl = -5.920011155045 Uxc0 = -8.191279150747 Uxc1 = -4.952484374236 Ucore = 5.233937174339 Uhub = 0.000000000000 Ucs = 0.000000000000 Uzs = 0.000000000000 Uzo = 0.000000000000 Uef = 0.000000000000 UvdW = 0.000000000000 Utot = -105.382856447571 Note: Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW Uele: band energy Ukin: kinetic energy UH0: electric part of screened Coulomb energy UH1: difference electron-electron Coulomb energy Una: neutral atom potential energy Unl: non-local potential energy Uxc0: exchange-correlation energy for alpha spin Uxc1: exchange-correlation energy for beta spin Ucore: core-core Coulomb energy Uhub: LDA+U energy Ucs: constraint energy for spin orientation Uzs: Zeeman term for spin magnetic moment Uzo: Zeeman term for orbital magnetic moment Uef: electric energy by electric field UvdW: semi-empirical vdW energy (see also PRB 72, 045121(2005) for the energy contributions) ******************************************************* Computational times (s) at MD = 1 ******************************************************* DFT in total = 76.23528 Set_OLP_Kin = 0.29742 Set_Nonlocal = 0.07978 Set_ProExpn_VNA = 0.35959 Set_Hamiltonian = 30.28508 Poisson = 1.84036 diagonalization = 0.03209 Mixing_DM = 26.34778 Force = 1.31129 Total_Energy = 0.93311 Set_Aden_Grid = 0.17070 Set_Orbitals_Grid = 0.13892 Set_Density_Grid = 2.94145 RestartFileDFT = 0.01873 Mulliken_Charge = 0.00196 FFT(2D)_Density = 3.97326 ******************************************************* MD or geometry opt. at MD = 1 ******************************************************* outputting data on grids to files... *********************************************************** *********************************************************** Computational Time (second) *********************************************************** *********************************************************** Min_ID Min_Time Max_ID Max_Time Total Computational Time = 0 88.920 0 88.920 readfile = 0 8.953 0 8.953 truncation = 0 0.000 0 0.000 MD_pac = 0 0.000 0 0.000 OutData = 0 3.094 0 3.094 DFT = 0 76.235 0 76.235 *** In DFT *** Set_OLP_Kin = 0 0.297 0 0.297 Set_Nonlocal = 0 0.080 0 0.080 Set_ProExpn_VNA = 0 0.360 0 0.360 Set_Hamiltonian = 0 30.285 0 30.285 Poisson = 0 1.840 0 1.840 Diagonalization = 0 0.032 0 0.032 Mixing_DM = 0 26.348 0 26.348 Force = 0 1.311 0 1.311 Total_Energy = 0 0.933 0 0.933 Set_Aden_Grid = 0 0.171 0 0.171 Set_Orbitals_Grid = 0 0.139 0 0.139 Set_Density_Grid = 0 2.941 0 2.941 RestartFileDFT = 0 0.019 0 0.019 Mulliken_Charge = 0 0.002 0 0.002 FFT(2D)_Density = 0 3.973 0 3.973 Others = 0 7.504 0 7.504 The calculation was normally finished. ******************************************************* ******************************************************* Welcome to OpenMX Ver. 3.8.5 Copyright (C), 2002-2009, T.Ozaki OpenMX comes with ABSOLUTELY NO WARRANTY. This is free software, and you are welcome to redistribute it under the constitution of the GNU-GPL. ******************************************************* ******************************************************* ******************************************************* read the input file and initializing ******************************************************* Your input file was normally read. The system includes 2 species and 5 atoms. ******************************************************* PAO and VPS ******************************************************* PAOs of species H were normally found. PAOs of species C were normally found. VPSs of species H were normally found. H_PBE13.vps is j-dependent. In case of scf.SpinOrbit.Coupling=off, j-dependent pseudo potentials are averaged by j-degeneracy, which corresponds to a scalar relativistic treatment. VPSs of species C were normally found. C_PBE13.vps is j-dependent. In case of scf.SpinOrbit.Coupling=off, j-dependent pseudo potentials are averaged by j-degeneracy, which corresponds to a scalar relativistic treatment. ******************************************************* Fourier transform of PAO and projectors of VNL ******************************************************* Fourier transform of pseudo atomic orbitals Fourier transform of non-local projectors Fourier transform of VNA separable projectors Fourier transform of VNA potentials Fourier transform of product of PAOs ******************************************************* Allocation of atoms to proccesors at MD_iter= 1 ******************************************************* proc = 0 # of atoms= 5 estimated weight= 5.00000 ******************************************************* Analysis of neighbors and setting of grids ******************************************************* TFNAN= 20 Average FNAN= 4.00000 TSNAN= 0 Average SNAN= 0.00000 CpyCell= 1 ct_AN= 1 FNAN SNAN 4 0 CpyCell= 1 ct_AN= 2 FNAN SNAN 4 0 CpyCell= 1 ct_AN= 3 FNAN SNAN 4 0 CpyCell= 1 ct_AN= 4 FNAN SNAN 4 0 CpyCell= 1 ct_AN= 5 FNAN SNAN 4 0 TFNAN= 20 Average FNAN= 4.00000 TSNAN= 0 Average SNAN= 0.00000 CpyCell= 2 ct_AN= 1 FNAN SNAN 4 0 CpyCell= 2 ct_AN= 2 FNAN SNAN 4 0 CpyCell= 2 ct_AN= 3 FNAN SNAN 4 0 CpyCell= 2 ct_AN= 4 FNAN SNAN 4 0 CpyCell= 2 ct_AN= 5 FNAN SNAN 4 0 TFNAN= 20 Average FNAN= 4.00000 TSNAN= 0 Average SNAN= 0.00000 CpyCell= 2 ct_AN= 1 FNAN SNAN 4 0 CpyCell= 2 ct_AN= 2 FNAN SNAN 4 0 CpyCell= 2 ct_AN= 3 FNAN SNAN 4 0 CpyCell= 2 ct_AN= 4 FNAN SNAN 4 0 CpyCell= 2 ct_AN= 5 FNAN SNAN 4 0 The system is molecule. lattice vectors (bohr) A = 18.897259885789, 0.000000000000, 0.000000000000 B = 0.000000000000, 18.897259885789, 0.000000000000 C = 0.000000000000, 0.000000000000, 18.897259885789 reciprocal lattice vectors (bohr^-1) RA = 0.332491871581, 0.000000000000, 0.000000000000 RB = 0.000000000000, 0.332491871581, 0.000000000000 RC = 0.000000000000, 0.000000000000, 0.332491871581 Grid_Origin -9.300995100037 -9.300995100037 -9.300995100037 Cell_Volume = 6748.333037104149 (Bohr^3) GridVol = 0.025742847584 (Bohr^3) Grid_Origin -9.300995100037 -9.300995100037 -9.300995100037 Cell_Volume = 6748.333037104149 (Bohr^3) GridVol = 0.025742847584 (Bohr^3) Info. of cutoff energy and num. of grids lattice vectors (bohr) A = 18.897259885789, 0.000000000000, 0.000000000000 B = 0.000000000000, 18.897259885789, 0.000000000000 C = 0.000000000000, 0.000000000000, 18.897259885789 reciprocal lattice vectors (bohr^-1) RA = 0.332491871581, 0.000000000000, 0.000000000000 RB = 0.000000000000, 0.332491871581, 0.000000000000 RC = 0.000000000000, 0.000000000000, 0.332491871581 Required cutoff energy (Ryd) for 3D-grids = 120.0000 Used cutoff energy (Ryd) for 3D-grids = 113.2041, 113.2041, 113.2041 Num. of grids of a-, b-, and c-axes = 64, 64, 64 Grid_Origin -9.300995100037 -9.300995100037 -9.300995100037 Cell_Volume = 6748.333037104149 (Bohr^3) GridVol = 0.025742847584 (Bohr^3) Cell vectors (bohr) of the grid cell (gtv) gtv_a = 0.295269685715, 0.000000000000, 0.000000000000 gtv_b = 0.000000000000, 0.295269685715, 0.000000000000 gtv_c = 0.000000000000, 0.000000000000, 0.295269685715 |gtv_a| = 0.295269685715 |gtv_b| = 0.295269685715 |gtv_c| = 0.295269685715 Num. of grids overlapping with atom 1 = 20336 Num. of grids overlapping with atom 2 = 20346 Num. of grids overlapping with atom 3 = 20346 Num. of grids overlapping with atom 4 = 20346 Num. of grids overlapping with atom 5 = 20346 ******************************************************* SCF calculation at MD = 1 ******************************************************* Calculation of the overlap matrix Calculation of the nonlocal matrix Calculation of the VNA projector matrix ******************* MD= 1 SCF= 1 ******************* Solving the eigenvalue problem... 1 C MulP 2.1581 2.1581 sum 4.3161 2 H MulP 0.4605 0.4605 sum 0.9210 3 H MulP 0.4605 0.4605 sum 0.9210 4 H MulP 0.4605 0.4605 sum 0.9210 5 H MulP 0.4605 0.4605 sum 0.9210 Sum of MulP: up = 4.00000 down = 4.00000 total= 8.00000 ideal(neutral)= 8.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.300000000000 Uele = -3.523169099737 dUele = 1.000000000000 NormRD = 1.000000000000 Criterion = 0.000000000100 ******************* MD= 1 SCF= 2 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.4152 2.4152 sum 4.8304 2 H MulP 0.3962 0.3962 sum 0.7924 3 H MulP 0.3962 0.3962 sum 0.7924 4 H MulP 0.3962 0.3962 sum 0.7924 5 H MulP 0.3962 0.3962 sum 0.7924 Sum of MulP: up = 4.00000 down = 4.00000 total= 8.00000 ideal(neutral)= 8.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.359170821342 Uele = -3.821653634211 dUele = 0.298484534473 NormRD = 0.405885255370 Criterion = 0.000000000100 ******************* MD= 1 SCF= 3 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.6088 2.6088 sum 5.2177 2 H MulP 0.3478 0.3478 sum 0.6956 3 H MulP 0.3478 0.3478 sum 0.6956 4 H MulP 0.3478 0.3478 sum 0.6956 5 H MulP 0.3478 0.3478 sum 0.6956 Sum of MulP: up = 4.00000 down = 4.00000 total= 8.00000 ideal(neutral)= 8.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.400000000000 Uele = -4.025870411638 dUele = 0.204216777427 NormRD = 0.353978312886 Criterion = 0.000000000100 ******************* MD= 1 SCF= 4 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.6864 2.6864 sum 5.3728 2 H MulP 0.3284 0.3284 sum 0.6568 3 H MulP 0.3284 0.3284 sum 0.6568 4 H MulP 0.3284 0.3284 sum 0.6568 5 H MulP 0.3284 0.3284 sum 0.6568 Sum of MulP: up = 4.00000 down = 4.00000 total= 8.00000 ideal(neutral)= 8.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.400000000000 Uele = -4.136402321036 dUele = 0.110531909398 NormRD = 0.274975654611 Criterion = 0.000000000100 ******************* MD= 1 SCF= 5 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.5415 2.5415 sum 5.0830 2 H MulP 0.3646 0.3646 sum 0.7293 3 H MulP 0.3646 0.3646 sum 0.7293 4 H MulP 0.3646 0.3646 sum 0.7293 5 H MulP 0.3646 0.3646 sum 0.7293 Sum of MulP: up = 4.00000 down = 4.00000 total= 8.00000 ideal(neutral)= 8.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.400000000000 Uele = -3.933807675400 dUele = 0.202594645636 NormRD = 0.049594489014 Criterion = 0.000000000100 ******************* MD= 1 SCF= 6 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.5154 2.5154 sum 5.0308 2 H MulP 0.3711 0.3711 sum 0.7423 3 H MulP 0.3711 0.3711 sum 0.7423 4 H MulP 0.3711 0.3711 sum 0.7423 5 H MulP 0.3711 0.3711 sum 0.7423 Sum of MulP: up = 4.00000 down = 4.00000 total= 8.00000 ideal(neutral)= 8.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.400000000000 Uele = -3.897749974768 dUele = 0.036057700632 NormRD = 0.011397089683 Criterion = 0.000000000100 ******************* MD= 1 SCF= 7 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.5098 2.5098 sum 5.0196 2 H MulP 0.3726 0.3726 sum 0.7451 3 H MulP 0.3726 0.3726 sum 0.7451 4 H MulP 0.3726 0.3726 sum 0.7451 5 H MulP 0.3726 0.3726 sum 0.7451 Sum of MulP: up = 4.00000 down = 4.00000 total= 8.00000 ideal(neutral)= 8.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.400000000000 Uele = -3.889481762569 dUele = 0.008268212199 NormRD = 0.001393372045 Criterion = 0.000000000100 ******************* MD= 1 SCF= 8 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.5097 2.5097 sum 5.0195 2 H MulP 0.3726 0.3726 sum 0.7451 3 H MulP 0.3726 0.3726 sum 0.7451 4 H MulP 0.3726 0.3726 sum 0.7451 5 H MulP 0.3726 0.3726 sum 0.7451 Sum of MulP: up = 4.00000 down = 4.00000 total= 8.00000 ideal(neutral)= 8.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.400000000000 Uele = -3.889316103737 dUele = 0.000165658832 NormRD = 0.000009816453 Criterion = 0.000000000100 ******************* MD= 1 SCF= 9 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.5097 2.5097 sum 5.0195 2 H MulP 0.3726 0.3726 sum 0.7451 3 H MulP 0.3726 0.3726 sum 0.7451 4 H MulP 0.3726 0.3726 sum 0.7451 5 H MulP 0.3726 0.3726 sum 0.7451 Sum of MulP: up = 4.00000 down = 4.00000 total= 8.00000 ideal(neutral)= 8.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.400000000000 Uele = -3.889316051627 dUele = 0.000000052110 NormRD = 0.000000420019 Criterion = 0.000000000100 ******************* MD= 1 SCF=10 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.5097 2.5097 sum 5.0195 2 H MulP 0.3726 0.3726 sum 0.7451 3 H MulP 0.3726 0.3726 sum 0.7451 4 H MulP 0.3726 0.3726 sum 0.7451 5 H MulP 0.3726 0.3726 sum 0.7451 Sum of MulP: up = 4.00000 down = 4.00000 total= 8.00000 ideal(neutral)= 8.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.400000000000 Uele = -3.889316014196 dUele = 0.000000037431 NormRD = 0.000000000625 Criterion = 0.000000000100 ******************* MD= 1 SCF=11 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.5097 2.5097 sum 5.0195 2 H MulP 0.3726 0.3726 sum 0.7451 3 H MulP 0.3726 0.3726 sum 0.7451 4 H MulP 0.3726 0.3726 sum 0.7451 5 H MulP 0.3726 0.3726 sum 0.7451 Sum of MulP: up = 4.00000 down = 4.00000 total= 8.00000 ideal(neutral)= 8.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.400000000000 Uele = -3.889316014153 dUele = 0.000000000043 NormRD = 0.000000000010 Criterion = 0.000000000100 Force calculation Force calculation #1 Force calculation #2 Force calculation #3 Force calculation #4 Force calculation #5 Total Energy Force calculation #6 Force calculation #7 ******************************************************* Dipole moment (Debye) ******************************************************* Absolute D 0.00000000 Dx Dy Dz Total 0.00000000 0.00000000 -0.00000000 Core 0.00000000 0.00000000 0.00000000 Electron 0.00000000 0.00000000 -0.00000000 Back ground -0.00000000 -0.00000000 -0.00000000 ******************************************************* Total Energy (Hartree) at MD = 1 ******************************************************* Uele = -3.889316014153 Ukin = 5.533759381321 UH0 = -14.855519969177 UH1 = 0.041396138421 Una = -5.040606545162 Unl = -0.134650846424 Uxc0 = -1.564720263876 Uxc1 = -1.564720263876 Ucore = 9.551521413583 Uhub = 0.000000000000 Ucs = 0.000000000000 Uzs = 0.000000000000 Uzo = 0.000000000000 Uef = 0.000000000000 UvdW = 0.000000000000 Utot = -8.033540955191 Note: Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW Uele: band energy Ukin: kinetic energy UH0: electric part of screened Coulomb energy UH1: difference electron-electron Coulomb energy Una: neutral atom potential energy Unl: non-local potential energy Uxc0: exchange-correlation energy for alpha spin Uxc1: exchange-correlation energy for beta spin Ucore: core-core Coulomb energy Uhub: LDA+U energy Ucs: constraint energy for spin orientation Uzs: Zeeman term for spin magnetic moment Uzo: Zeeman term for orbital magnetic moment Uef: electric energy by electric field UvdW: semi-empirical vdW energy (see also PRB 72, 045121(2005) for the energy contributions) ******************************************************* Computational times (s) at MD = 1 ******************************************************* DFT in total = 4.26342 Set_OLP_Kin = 0.11830 Set_Nonlocal = 0.09727 Set_ProExpn_VNA = 0.23950 Set_Hamiltonian = 1.43079 Poisson = 0.49460 diagonalization = 0.00446 Mixing_DM = 0.00059 Force = 0.28544 Total_Energy = 1.34706 Set_Aden_Grid = 0.05241 Set_Orbitals_Grid = 0.03995 Set_Density_Grid = 0.14294 RestartFileDFT = 0.00287 Mulliken_Charge = 0.00115 FFT(2D)_Density = 0.00000 ******************************************************* MD or geometry opt. at MD = 1 ******************************************************* outputting data on grids to files... *********************************************************** *********************************************************** Computational Time (second) *********************************************************** *********************************************************** Min_ID Min_Time Max_ID Max_Time Total Computational Time = 0 12.602 0 12.602 readfile = 0 7.584 0 7.584 truncation = 0 0.000 0 0.000 MD_pac = 0 0.000 0 0.000 OutData = 0 0.535 0 0.535 DFT = 0 4.263 0 4.263 *** In DFT *** Set_OLP_Kin = 0 0.118 0 0.118 Set_Nonlocal = 0 0.097 0 0.097 Set_ProExpn_VNA = 0 0.239 0 0.239 Set_Hamiltonian = 0 1.431 0 1.431 Poisson = 0 0.495 0 0.495 Diagonalization = 0 0.004 0 0.004 Mixing_DM = 0 0.001 0 0.001 Force = 0 0.285 0 0.285 Total_Energy = 0 1.347 0 1.347 Set_Aden_Grid = 0 0.052 0 0.052 Set_Orbitals_Grid = 0 0.040 0 0.040 Set_Density_Grid = 0 0.143 0 0.143 RestartFileDFT = 0 0.003 0 0.003 Mulliken_Charge = 0 0.001 0 0.001 FFT(2D)_Density = 0 0.000 0 0.000 Others = 0 0.006 0 0.006 The calculation was normally finished. ******************************************************* ******************************************************* Welcome to OpenMX Ver. 3.8.5 Copyright (C), 2002-2009, T.Ozaki OpenMX comes with ABSOLUTELY NO WARRANTY. This is free software, and you are welcome to redistribute it under the constitution of the GNU-GPL. ******************************************************* ******************************************************* ******************************************************* read the input file and initializing ******************************************************* automatically determied UnitCell(Ang.) from atomic positions and Rc of PAOs (margin= 10.00%) 9.437235 0.000000 0.000000 0.000000 9.313520 0.000000 0.000000 0.000000 9.313520 widened unit cell to fit energy cutoff (Ang.) A = 9.501715 0.000000 0.000000 (70) B = 0.000000 9.501715 0.000000 (70) C = 0.000000 0.000000 9.501715 (70) Automatic determination of Kerker_factor: 1.428864253751 Your input file was normally read. The system includes 2 species and 2 atoms. ******************************************************* PAO and VPS ******************************************************* PAOs of species Mn were normally found. PAOs of species O were normally found. VPSs of species Mn were normally found. Mn_PBE13.vps is j-dependent. In case of scf.SpinOrbit.Coupling=off, j-dependent pseudo potentials are averaged by j-degeneracy, which corresponds to a scalar relativistic treatment. VPSs of species O were normally found. O_PBE13.vps is j-dependent. In case of scf.SpinOrbit.Coupling=off, j-dependent pseudo potentials are averaged by j-degeneracy, which corresponds to a scalar relativistic treatment. ******************************************************* Fourier transform of PAO and projectors of VNL ******************************************************* Fourier transform of pseudo atomic orbitals Fourier transform of non-local projectors Fourier transform of VNA separable projectors Fourier transform of VNA potentials Fourier transform of product of PAOs ******************************************************* Allocation of atoms to proccesors at MD_iter= 1 ******************************************************* proc = 0 # of atoms= 2 estimated weight= 2.00000 ******************************************************* Analysis of neighbors and setting of grids ******************************************************* TFNAN= 2 Average FNAN= 1.00000 TSNAN= 0 Average SNAN= 0.00000 CpyCell= 1 ct_AN= 1 FNAN SNAN 1 0 CpyCell= 1 ct_AN= 2 FNAN SNAN 1 0 TFNAN= 2 Average FNAN= 1.00000 TSNAN= 0 Average SNAN= 0.00000 CpyCell= 2 ct_AN= 1 FNAN SNAN 1 0 CpyCell= 2 ct_AN= 2 FNAN SNAN 1 0 TFNAN= 2 Average FNAN= 1.00000 TSNAN= 0 Average SNAN= 0.00000 CpyCell= 2 ct_AN= 1 FNAN SNAN 1 0 CpyCell= 2 ct_AN= 2 FNAN SNAN 1 0 The system is molecule. lattice vectors (bohr) A = 17.955637770240, 0.000000000000, 0.000000000000 B = 0.000000000000, 17.955637770240, 0.000000000000 C = 0.000000000000, 0.000000000000, 17.955637770240 reciprocal lattice vectors (bohr^-1) RA = 0.349928272534, 0.000000000000, 0.000000000000 RB = 0.000000000000, 0.349928272534, 0.000000000000 RC = 0.000000000000, 0.000000000000, 0.349928272534 Grid_Origin -7.243297239326 -8.849564329618 -8.849564329618 Cell_Volume = 5788.986097769214 (Bohr^3) GridVol = 0.016877510489 (Bohr^3) Grid_Origin -7.243297239326 -8.849564329618 -8.849564329618 Cell_Volume = 5788.986097769214 (Bohr^3) GridVol = 0.016877510489 (Bohr^3) Info. of cutoff energy and num. of grids lattice vectors (bohr) A = 17.955637770240, 0.000000000000, 0.000000000000 B = 0.000000000000, 17.955637770240, 0.000000000000 C = 0.000000000000, 0.000000000000, 17.955637770240 reciprocal lattice vectors (bohr^-1) RA = 0.349928272534, 0.000000000000, 0.000000000000 RB = 0.000000000000, 0.349928272534, 0.000000000000 RC = 0.000000000000, 0.000000000000, 0.349928272534 Required cutoff energy (Ryd) for 3D-grids = 150.0000 Used cutoff energy (Ryd) for 3D-grids = 150.0010, 150.0010, 150.0010 Num. of grids of a-, b-, and c-axes = 70, 70, 70 Grid_Origin -7.243297239326 -8.849564329618 -8.849564329618 Cell_Volume = 5788.986097769214 (Bohr^3) GridVol = 0.016877510489 (Bohr^3) Cell vectors (bohr) of the grid cell (gtv) gtv_a = 0.256509111003, 0.000000000000, 0.000000000000 gtv_b = 0.000000000000, 0.256509111003, 0.000000000000 gtv_c = 0.000000000000, 0.000000000000, 0.256509111003 |gtv_a| = 0.256509111003 |gtv_b| = 0.256509111003 |gtv_c| = 0.256509111003 Num. of grids overlapping with atom 1 = 127120 Num. of grids overlapping with atom 2 = 30988 ******************************************************* SCF calculation at MD = 1 ******************************************************* Calculation of the overlap matrix Calculation of the nonlocal matrix Calculation of the VNA projector matrix ******************* MD= 1 SCF= 1 ******************* Solving the eigenvalue problem... 1 Mn MulP 9.2099 4.4184 sum 13.6282 diff 4.7915 2 O MulP 3.7901 3.5816 sum 7.3718 diff 0.2085 Sum of MulP: up = 13.00000 down = 8.00000 total= 21.00000 ideal(neutral)= 21.00000 Total Spin Moment (muB) = 5.000000000024 Mixing_weight= 0.001000000000 Uele = -23.978392233594 dUele = 1.000000000000 NormRD = 1.000000000000 Criterion = 0.000000000100 ******************* MD= 1 SCF= 2 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 Mn MulP 9.2106 4.4201 sum 13.6307 diff 4.7905 2 O MulP 3.7894 3.5799 sum 7.3693 diff 0.2095 Sum of MulP: up = 13.00000 down = 8.00000 total= 21.00000 ideal(neutral)= 21.00000 Total Spin Moment (muB) = 5.000000000024 Mixing_weight= 0.001000000000 Uele = -23.973208902972 dUele = 0.005183330623 NormRD = 3.626058932217 Criterion = 0.000000000100 ******************* MD= 1 SCF= 3 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 Mn MulP 9.2113 4.4216 sum 13.6329 diff 4.7897 2 O MulP 3.7887 3.5784 sum 7.3671 diff 0.2103 Sum of MulP: up = 13.00000 down = 8.00000 total= 21.00000 ideal(neutral)= 21.00000 Total Spin Moment (muB) = 5.000000000024 Mixing_weight= 0.240951300488 Uele = -23.968752911713 dUele = 0.004455991258 NormRD = 3.618526644604 Criterion = 0.000000000100 ******************* MD= 1 SCF= 4 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 Mn MulP 9.4811 5.0763 sum 14.5573 diff 4.4048 2 O MulP 3.5189 2.9238 sum 6.4427 diff 0.5951 Sum of MulP: up = 12.99993 down = 8.00007 total= 21.00000 ideal(neutral)= 21.00000 Total Spin Moment (muB) = 4.999867012034 Mixing_weight= 0.356343665800 Uele = -22.957439609985 dUele = 1.011313301729 NormRD = 2.059139601043 Criterion = 0.000000000100 ******************* MD= 1 SCF= 5 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 Mn MulP 9.4725 4.7431 sum 14.2156 diff 4.7295 2 O MulP 3.5275 3.2569 sum 6.7844 diff 0.2705 Sum of MulP: up = 13.00000 down = 8.00000 total= 21.00000 ideal(neutral)= 21.00000 Total Spin Moment (muB) = 4.999999466067 Mixing_weight= 0.600000000000 Uele = -21.703664515820 dUele = 1.253775094165 NormRD = 1.393161677098 Criterion = 0.000000000100 ******************* MD= 1 SCF= 6 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 Mn MulP 9.5157 7.9833 sum 17.4990 diff 1.5324 2 O MulP 1.4843 2.0167 sum 3.5010 diff -0.5324 Sum of MulP: up = 11.00000 down = 10.00000 total= 21.00000 ideal(neutral)= 21.00000 Total Spin Moment (muB) = 1.000000000072 Mixing_weight= 0.017093950769 Uele = -22.516319353152 dUele = 0.812654837333 NormRD = 8.135412458089 Criterion = 0.000000000100 ******************* MD= 1 SCF= 7 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 Mn MulP 9.4794 6.9439 sum 16.4233 diff 2.5355 2 O MulP 2.1618 2.4150 sum 4.5767 diff -0.2532 Sum of MulP: up = 11.64114 down = 9.35886 total= 21.00000 ideal(neutral)= 21.00000 Total Spin Moment (muB) = 2.282275974831 Mixing_weight= 0.027347697175 Uele = -22.207819865968 dUele = 0.308499487185 NormRD = 4.981503975095 Criterion = 0.000000000100 ******************* MD= 1 SCF= 8 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 Mn MulP 9.6744 5.2302 sum 14.9046 diff 4.4442 2 O MulP 3.3255 2.7699 sum 6.0954 diff 0.5556 Sum of MulP: up = 12.99989 down = 8.00011 total= 21.00000 ideal(neutral)= 21.00000 Total Spin Moment (muB) = 4.999773126366 Mixing_weight= 0.029236756679 Uele = -21.998972179975 dUele = 0.208847685992 NormRD = 1.266247799162 Criterion = 0.000000000100 ******************* MD= 1 SCF= 9 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 Mn MulP 9.6489 5.1561 sum 14.8050 diff 4.4929 2 O MulP 3.3510 2.8439 sum 6.1950 diff 0.5071 Sum of MulP: up = 12.99999 down = 8.00001 total= 21.00000 ideal(neutral)= 21.00000 Total Spin Moment (muB) = 4.999971362101 Mixing_weight= 0.088831030968 Uele = -21.951367552537 dUele = 0.047604627439 NormRD = 1.037142951073 Criterion = 0.000000000100 ******************* MD= 1 SCF=10 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 Mn MulP 9.5955 5.0067 sum 14.6021 diff 4.5888 2 O MulP 3.4045 2.9933 sum 6.3979 diff 0.4112 Sum of MulP: up = 13.00000 down = 8.00000 total= 21.00000 ideal(neutral)= 21.00000 Total Spin Moment (muB) = 4.999999608036 Mixing_weight= 0.060000000000 Uele = -21.846757894785 dUele = 0.104609657751 NormRD = 0.462698716098 Criterion = 0.000000000100 ******************* MD= 1 SCF=11 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 Mn MulP 9.6304 5.0511 sum 14.6816 diff 4.5793 2 O MulP 3.3696 2.9489 sum 6.3184 diff 0.4207 Sum of MulP: up = 13.00000 down = 8.00000 total= 21.00000 ideal(neutral)= 21.00000 Total Spin Moment (muB) = 4.999999941175 Mixing_weight= 0.060000000000 Uele = -21.820315916673 dUele = 0.026441978112 NormRD = 0.332743326327 Criterion = 0.000000000100 ******************* MD= 1 SCF=12 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 Mn MulP 9.5851 4.9376 sum 14.5228 diff 4.6475 2 O MulP 3.4149 3.0624 sum 6.4772 diff 0.3525 Sum of MulP: up = 13.00000 down = 8.00000 total= 21.00000 ideal(neutral)= 21.00000 Total Spin Moment (muB) = 5.000000000011 Mixing_weight= 0.060000000000 Uele = -21.827672879011 dUele = 0.007356962337 NormRD = 0.064730112747 Criterion = 0.000000000100 ******************* MD= 1 SCF=13 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 Mn MulP 9.6008 4.9502 sum 14.5510 diff 4.6506 2 O MulP 3.3992 3.0498 sum 6.4490 diff 0.3494 Sum of MulP: up = 13.00000 down = 8.00000 total= 21.00000 ideal(neutral)= 21.00000 Total Spin Moment (muB) = 5.000000000009 Mixing_weight= 0.060000000000 Uele = -21.755909772804 dUele = 0.071763106207 NormRD = 0.031353504711 Criterion = 0.000000000100 ******************* MD= 1 SCF=14 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 Mn MulP 9.6039 4.9568 sum 14.5607 diff 4.6471 2 O MulP 3.3961 3.0432 sum 6.4393 diff 0.3529 Sum of MulP: up = 13.00000 down = 8.00000 total= 21.00000 ideal(neutral)= 21.00000 Total Spin Moment (muB) = 5.000000000023 Mixing_weight= 0.060000000000 Uele = -21.786650215845 dUele = 0.030740443042 NormRD = 0.016670903473 Criterion = 0.000000000100 ******************* MD= 1 SCF=15 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 Mn MulP 9.6023 4.9522 sum 14.5545 diff 4.6501 2 O MulP 3.3977 3.0478 sum 6.4455 diff 0.3499 Sum of MulP: up = 13.00000 down = 8.00000 total= 21.00000 ideal(neutral)= 21.00000 Total Spin Moment (muB) = 5.000000000024 Mixing_weight= 0.060000000000 Uele = -21.789376623854 dUele = 0.002726408009 NormRD = 0.005550432422 Criterion = 0.000000000100 ******************* MD= 1 SCF=16 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 Mn MulP 9.6017 4.9492 sum 14.5509 diff 4.6525 2 O MulP 3.3983 3.0508 sum 6.4491 diff 0.3475 Sum of MulP: up = 13.00000 down = 8.00000 total= 21.00000 ideal(neutral)= 21.00000 Total Spin Moment (muB) = 5.000000000024 Mixing_weight= 0.060000000000 Uele = -21.792312547814 dUele = 0.002935923960 NormRD = 0.003679184287 Criterion = 0.000000000100 ******************* MD= 1 SCF=17 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 Mn MulP 9.6021 4.9498 sum 14.5519 diff 4.6523 2 O MulP 3.3979 3.0502 sum 6.4481 diff 0.3477 Sum of MulP: up = 13.00000 down = 8.00000 total= 21.00000 ideal(neutral)= 21.00000 Total Spin Moment (muB) = 5.000000000023 Mixing_weight= 0.060000000000 Uele = -21.792909593496 dUele = 0.000597045682 NormRD = 0.001433221215 Criterion = 0.000000000100 ******************* MD= 1 SCF=18 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 Mn MulP 9.6024 4.9502 sum 14.5526 diff 4.6522 2 O MulP 3.3976 3.0498 sum 6.4474 diff 0.3478 Sum of MulP: up = 13.00000 down = 8.00000 total= 21.00000 ideal(neutral)= 21.00000 Total Spin Moment (muB) = 5.000000000023 Mixing_weight= 0.060000000000 Uele = -21.793012987787 dUele = 0.000103394291 NormRD = 0.000099482678 Criterion = 0.000000000100 ******************* MD= 1 SCF=19 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 Mn MulP 9.6024 4.9502 sum 14.5526 diff 4.6522 2 O MulP 3.3976 3.0498 sum 6.4474 diff 0.3478 Sum of MulP: up = 13.00000 down = 8.00000 total= 21.00000 ideal(neutral)= 21.00000 Total Spin Moment (muB) = 5.000000000023 Mixing_weight= 0.060000000000 Uele = -21.793039204005 dUele = 0.000026216218 NormRD = 0.000064061879 Criterion = 0.000000000100 ******************* MD= 1 SCF=20 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 Mn MulP 9.6024 4.9502 sum 14.5525 diff 4.6522 2 O MulP 3.3976 3.0498 sum 6.4475 diff 0.3478 Sum of MulP: up = 13.00000 down = 8.00000 total= 21.00000 ideal(neutral)= 21.00000 Total Spin Moment (muB) = 5.000000000023 Mixing_weight= 0.060000000000 Uele = -21.793006372325 dUele = 0.000032831679 NormRD = 0.000001189421 Criterion = 0.000000000100 ******************* MD= 1 SCF=21 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 Mn MulP 9.6024 4.9502 sum 14.5525 diff 4.6522 2 O MulP 3.3976 3.0498 sum 6.4475 diff 0.3478 Sum of MulP: up = 13.00000 down = 8.00000 total= 21.00000 ideal(neutral)= 21.00000 Total Spin Moment (muB) = 5.000000000023 Mixing_weight= 0.060000000000 Uele = -21.793005480381 dUele = 0.000000891944 NormRD = 0.000000167620 Criterion = 0.000000000100 ******************* MD= 1 SCF=22 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 Mn MulP 9.6024 4.9502 sum 14.5525 diff 4.6522 2 O MulP 3.3976 3.0498 sum 6.4475 diff 0.3478 Sum of MulP: up = 13.00000 down = 8.00000 total= 21.00000 ideal(neutral)= 21.00000 Total Spin Moment (muB) = 5.000000000023 Mixing_weight= 0.060000000000 Uele = -21.793005637138 dUele = 0.000000156756 NormRD = 0.000000096258 Criterion = 0.000000000100 ******************* MD= 1 SCF=23 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 Mn MulP 9.6024 4.9502 sum 14.5525 diff 4.6522 2 O MulP 3.3976 3.0498 sum 6.4475 diff 0.3478 Sum of MulP: up = 13.00000 down = 8.00000 total= 21.00000 ideal(neutral)= 21.00000 Total Spin Moment (muB) = 5.000000000023 Mixing_weight= 0.060000000000 Uele = -21.793005646343 dUele = 0.000000009206 NormRD = 0.000000032443 Criterion = 0.000000000100 ******************* MD= 1 SCF=24 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 Mn MulP 9.6024 4.9502 sum 14.5525 diff 4.6522 2 O MulP 3.3976 3.0498 sum 6.4475 diff 0.3478 Sum of MulP: up = 13.00000 down = 8.00000 total= 21.00000 ideal(neutral)= 21.00000 Total Spin Moment (muB) = 5.000000000023 Mixing_weight= 0.060000000000 Uele = -21.793005641325 dUele = 0.000000005018 NormRD = 0.000000009590 Criterion = 0.000000000100 ******************* MD= 1 SCF=25 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 Mn MulP 9.6024 4.9502 sum 14.5525 diff 4.6522 2 O MulP 3.3976 3.0498 sum 6.4475 diff 0.3478 Sum of MulP: up = 13.00000 down = 8.00000 total= 21.00000 ideal(neutral)= 21.00000 Total Spin Moment (muB) = 5.000000000023 Mixing_weight= 0.060000000000 Uele = -21.793005639983 dUele = 0.000000001343 NormRD = 0.000000000955 Criterion = 0.000000000100 ******************* MD= 1 SCF=26 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 Mn MulP 9.6024 4.9502 sum 14.5525 diff 4.6522 2 O MulP 3.3976 3.0498 sum 6.4475 diff 0.3478 Sum of MulP: up = 13.00000 down = 8.00000 total= 21.00000 ideal(neutral)= 21.00000 Total Spin Moment (muB) = 5.000000000023 Mixing_weight= 0.060000000000 Uele = -21.793005639931 dUele = 0.000000000052 NormRD = 0.000000000190 Criterion = 0.000000000100 Force calculation Force calculation #1 Force calculation #2 Force calculation #3 Force calculation #4 Force calculation #5 Total Energy Force calculation #6 Force calculation #7 ******************************************************* Dipole moment (Debye) ******************************************************* Absolute D 5.10031102 Dx Dy Dz Total -5.10031102 -0.00000000 -0.00000000 Core 48.99270934 0.00000000 0.00000000 Electron -54.09302036 -0.00000000 -0.00000000 Back ground -0.00000000 -0.00000000 0.00000000 ******************************************************* Total Energy (Hartree) at MD = 1 ******************************************************* Uele = -21.793005639931 Ukin = 67.314444541057 UH0 = -128.484096555298 UH1 = 0.054688233010 Una = -68.840970465843 Unl = -2.553260757694 Uxc0 = -10.034377737977 Uxc1 = -6.573058047965 Ucore = 28.015266123529 Uhub = 0.000000000000 Ucs = 0.000000000000 Uzs = 0.000000000000 Uzo = 0.000000000000 Uef = 0.000000000000 UvdW = 0.000000000000 Utot = -121.101364667180 Note: Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW Uele: band energy Ukin: kinetic energy UH0: electric part of screened Coulomb energy UH1: difference electron-electron Coulomb energy Una: neutral atom potential energy Unl: non-local potential energy Uxc0: exchange-correlation energy for alpha spin Uxc1: exchange-correlation energy for beta spin Ucore: core-core Coulomb energy Uhub: LDA+U energy Ucs: constraint energy for spin orientation Uzs: Zeeman term for spin magnetic moment Uzo: Zeeman term for orbital magnetic moment Uef: electric energy by electric field UvdW: semi-empirical vdW energy (see also PRB 72, 045121(2005) for the energy contributions) ******************************************************* Computational times (s) at MD = 1 ******************************************************* DFT in total = 34.16022 Set_OLP_Kin = 0.18398 Set_Nonlocal = 0.13505 Set_ProExpn_VNA = 0.34330 Set_Hamiltonian = 17.17771 Poisson = 0.81709 diagonalization = 0.06406 Mixing_DM = 9.78591 Force = 0.63603 Total_Energy = 0.60492 Set_Aden_Grid = 0.07071 Set_Orbitals_Grid = 0.07386 Set_Density_Grid = 2.16072 RestartFileDFT = 0.00620 Mulliken_Charge = 0.00207 FFT(2D)_Density = 1.78827 ******************************************************* MD or geometry opt. at MD = 1 ******************************************************* outputting data on grids to files... *********************************************************** *********************************************************** Computational Time (second) *********************************************************** *********************************************************** Min_ID Min_Time Max_ID Max_Time Total Computational Time = 0 45.126 0 45.126 readfile = 0 9.147 0 9.147 truncation = 0 0.000 0 0.000 MD_pac = 0 0.000 0 0.000 OutData = 0 1.514 0 1.514 DFT = 0 34.160 0 34.160 *** In DFT *** Set_OLP_Kin = 0 0.184 0 0.184 Set_Nonlocal = 0 0.135 0 0.135 Set_ProExpn_VNA = 0 0.343 0 0.343 Set_Hamiltonian = 0 17.178 0 17.178 Poisson = 0 0.817 0 0.817 Diagonalization = 0 0.064 0 0.064 Mixing_DM = 0 9.786 0 9.786 Force = 0 0.636 0 0.636 Total_Energy = 0 0.605 0 0.605 Set_Aden_Grid = 0 0.071 0 0.071 Set_Orbitals_Grid = 0 0.074 0 0.074 Set_Density_Grid = 0 2.161 0 2.161 RestartFileDFT = 0 0.006 0 0.006 Mulliken_Charge = 0 0.002 0 0.002 FFT(2D)_Density = 0 1.788 0 1.788 Others = 0 0.310 0 0.310 The calculation was normally finished. ******************************************************* ******************************************************* Welcome to OpenMX Ver. 3.8.5 Copyright (C), 2002-2009, T.Ozaki OpenMX comes with ABSOLUTELY NO WARRANTY. This is free software, and you are welcome to redistribute it under the constitution of the GNU-GPL. ******************************************************* ******************************************************* ******************************************************* read the input file and initializing ******************************************************* Automatic determination of Kerker_factor: 0.309085294107 Your input file was normally read. The system includes 1 species and 2 atoms. ******************************************************* PAO and VPS ******************************************************* PAOs of species C were normally found. VPSs of species C were normally found. C_CA13.vps is j-dependent. In case of scf.SpinOrbit.Coupling=off, j-dependent pseudo potentials are averaged by j-degeneracy, which corresponds to a scalar relativistic treatment. ******************************************************* Fourier transform of PAO and projectors of VNL ******************************************************* Fourier transform of pseudo atomic orbitals Fourier transform of non-local projectors Fourier transform of VNA separable projectors Fourier transform of VNA potentials Fourier transform of product of PAOs ******************************************************* Allocation of atoms to proccesors at MD_iter= 1 ******************************************************* proc = 0 # of atoms= 2 estimated weight= 2.00000 ******************************************************* Analysis of neighbors and setting of grids ******************************************************* TFNAN= 94 Average FNAN= 47.00000 TSNAN= 0 Average SNAN= 0.00000 CpyCell= 1 ct_AN= 1 FNAN SNAN 47 0 CpyCell= 1 ct_AN= 2 FNAN SNAN 47 0 TFNAN= 226 Average FNAN= 113.00000 TSNAN= 0 Average SNAN= 0.00000 CpyCell= 2 ct_AN= 1 FNAN SNAN 113 0 CpyCell= 2 ct_AN= 2 FNAN SNAN 113 0 TFNAN= 226 Average FNAN= 113.00000 TSNAN= 0 Average SNAN= 0.00000 CpyCell= 3 ct_AN= 1 FNAN SNAN 113 0 CpyCell= 3 ct_AN= 2 FNAN SNAN 113 0 TFNAN= 226 Average FNAN= 113.00000 TSNAN= 0 Average SNAN= 0.00000 CpyCell= 3 ct_AN= 1 FNAN SNAN 113 0 CpyCell= 3 ct_AN= 2 FNAN SNAN 113 0 The system is bulk. lattice vectors (bohr) A = 3.363712259670, 3.363712259670, 0.000000000000 B = 3.363712259670, 0.000000000000, 3.363712259670 C = 0.000000000000, 3.363712259670, 3.363712259670 reciprocal lattice vectors (bohr^-1) RA = 0.933965931407, 0.933965931407, -0.933965931407 RB = 0.933965931407, -0.933965931407, 0.933965931407 RC = -0.933965931407, 0.933965931407, 0.933965931407 Grid_Origin -2.147988540351 -2.261372099666 -2.233026209837 Cell_Volume = 76.117849485348 (Bohr^3) GridVol = 0.044049681415 (Bohr^3) Grid_Origin -2.147988540351 -2.261372099666 -2.233026209837 Cell_Volume = 76.117849485348 (Bohr^3) GridVol = 0.044049681415 (Bohr^3) Info. of cutoff energy and num. of grids lattice vectors (bohr) A = 3.363712259670, 3.363712259670, 0.000000000000 B = 3.363712259670, 0.000000000000, 3.363712259670 C = 0.000000000000, 3.363712259670, 3.363712259670 reciprocal lattice vectors (bohr^-1) RA = 0.933965931407, 0.933965931407, -0.933965931407 RB = 0.933965931407, -0.933965931407, 0.933965931407 RC = -0.933965931407, 0.933965931407, 0.933965931407 Required cutoff energy (Ryd) for 3D-grids = 100.0000 Used cutoff energy (Ryd) for 3D-grids = 94.2076, 94.2076, 94.2076 Num. of grids of a-, b-, and c-axes = 12, 12, 12 Grid_Origin -2.147988540351 -2.261372099666 -2.233026209837 Cell_Volume = 76.117849485348 (Bohr^3) GridVol = 0.044049681415 (Bohr^3) Cell vectors (bohr) of the grid cell (gtv) gtv_a = 0.280309354973, 0.280309354973, 0.000000000000 gtv_b = 0.280309354973, 0.000000000000, 0.280309354973 gtv_c = 0.000000000000, 0.280309354973, 0.280309354973 |gtv_a| = 0.396417291462 |gtv_b| = 0.396417291462 |gtv_c| = 0.396417291462 Num. of grids overlapping with atom 1 = 11914 Num. of grids overlapping with atom 2 = 11914 ******************************************************* SCF calculation at MD = 1 ******************************************************* Calculation of the overlap matrix Calculation of the nonlocal matrix Calculation of the VNA projector matrix ******************* MD= 1 SCF= 1 ******************* Solving the eigenvalue problem... KGrids1: -0.42857 -0.28571 -0.14286 0.00000 0.14286 0.28572 0.42857 KGrids2: -0.42857 -0.28572 -0.14286 -0.00000 0.14286 0.28571 0.42857 KGrids3: -0.42857 -0.28571 -0.14286 0.00000 0.14286 0.28572 0.42857 Eigen, time=0.047903 DM, time=0.065910 1 C MulP 2.0000 2.0000 sum 4.0000 2 C MulP 2.0000 2.0000 sum 4.0000 Sum of MulP: up = 4.00000 down = 4.00000 total= 8.00000 ideal(neutral)= 8.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.300000000000 Uele = -2.927911640158 dUele = 1.000000000000 NormRD = 1.000000000000 Criterion = 0.000000000100 ******************* MD= 1 SCF= 2 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... KGrids1: -0.42857 -0.28571 -0.14286 0.00000 0.14286 0.28572 0.42857 KGrids2: -0.42857 -0.28572 -0.14286 -0.00000 0.14286 0.28571 0.42857 KGrids3: -0.42857 -0.28571 -0.14286 0.00000 0.14286 0.28572 0.42857 Eigen, time=0.047752 DM, time=0.065713 1 C MulP 2.0000 2.0000 sum 4.0000 2 C MulP 2.0000 2.0000 sum 4.0000 Sum of MulP: up = 4.00000 down = 4.00000 total= 8.00000 ideal(neutral)= 8.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.354412827684 Uele = -3.043566546201 dUele = 0.115654906043 NormRD = 0.391828418766 Criterion = 0.000000000100 ******************* MD= 1 SCF= 3 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... KGrids1: -0.42857 -0.28571 -0.14286 0.00000 0.14286 0.28572 0.42857 KGrids2: -0.42857 -0.28572 -0.14286 -0.00000 0.14286 0.28571 0.42857 KGrids3: -0.42857 -0.28571 -0.14286 0.00000 0.14286 0.28572 0.42857 Eigen, time=0.047714 DM, time=0.065783 1 C MulP 2.0000 2.0000 sum 4.0000 2 C MulP 2.0000 2.0000 sum 4.0000 Sum of MulP: up = 4.00000 down = 4.00000 total= 8.00000 ideal(neutral)= 8.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.617874603307 Uele = -3.132669394092 dUele = 0.089102847892 NormRD = 0.255861278984 Criterion = 0.000000000100 ******************* MD= 1 SCF= 4 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... KGrids1: -0.42857 -0.28571 -0.14286 0.00000 0.14286 0.28572 0.42857 KGrids2: -0.42857 -0.28572 -0.14286 -0.00000 0.14286 0.28571 0.42857 KGrids3: -0.42857 -0.28571 -0.14286 0.00000 0.14286 0.28572 0.42857 Eigen, time=0.047593 DM, time=0.065839 1 C MulP 2.0000 2.0000 sum 4.0000 2 C MulP 2.0000 2.0000 sum 4.0000 Sum of MulP: up = 4.00000 down = 4.00000 total= 8.00000 ideal(neutral)= 8.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.700000000000 Uele = -3.232312838821 dUele = 0.099643444729 NormRD = 0.101040787511 Criterion = 0.000000000100 ******************* MD= 1 SCF= 5 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... KGrids1: -0.42857 -0.28571 -0.14286 0.00000 0.14286 0.28572 0.42857 KGrids2: -0.42857 -0.28572 -0.14286 -0.00000 0.14286 0.28571 0.42857 KGrids3: -0.42857 -0.28571 -0.14286 0.00000 0.14286 0.28572 0.42857 Eigen, time=0.047473 DM, time=0.065620 1 C MulP 2.0000 2.0000 sum 4.0000 2 C MulP 2.0000 2.0000 sum 4.0000 Sum of MulP: up = 4.00000 down = 4.00000 total= 8.00000 ideal(neutral)= 8.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.070000000000 Uele = -3.276602992258 dUele = 0.044290153437 NormRD = 0.031773981686 Criterion = 0.000000000100 ******************* MD= 1 SCF= 6 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... KGrids1: -0.42857 -0.28571 -0.14286 0.00000 0.14286 0.28572 0.42857 KGrids2: -0.42857 -0.28572 -0.14286 -0.00000 0.14286 0.28571 0.42857 KGrids3: -0.42857 -0.28571 -0.14286 0.00000 0.14286 0.28572 0.42857 Eigen, time=0.047382 DM, time=0.065487 1 C MulP 2.0000 2.0000 sum 4.0000 2 C MulP 2.0000 2.0000 sum 4.0000 Sum of MulP: up = 4.00000 down = 4.00000 total= 8.00000 ideal(neutral)= 8.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.070000000000 Uele = -3.297164674912 dUele = 0.020561682654 NormRD = 0.000048918028 Criterion = 0.000000000100 ******************* MD= 1 SCF= 7 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... KGrids1: -0.42857 -0.28571 -0.14286 0.00000 0.14286 0.28572 0.42857 KGrids2: -0.42857 -0.28572 -0.14286 -0.00000 0.14286 0.28571 0.42857 KGrids3: -0.42857 -0.28571 -0.14286 0.00000 0.14286 0.28572 0.42857 Eigen, time=0.047243 DM, time=0.065394 1 C MulP 2.0000 2.0000 sum 4.0000 2 C MulP 2.0000 2.0000 sum 4.0000 Sum of MulP: up = 4.00000 down = 4.00000 total= 8.00000 ideal(neutral)= 8.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.070000000000 Uele = -3.297183940511 dUele = 0.000019265599 NormRD = 0.000004964811 Criterion = 0.000000000100 ******************* MD= 1 SCF= 8 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... KGrids1: -0.42857 -0.28571 -0.14286 0.00000 0.14286 0.28572 0.42857 KGrids2: -0.42857 -0.28572 -0.14286 -0.00000 0.14286 0.28571 0.42857 KGrids3: -0.42857 -0.28571 -0.14286 0.00000 0.14286 0.28572 0.42857 Eigen, time=0.047287 DM, time=0.065399 1 C MulP 2.0000 2.0000 sum 4.0000 2 C MulP 2.0000 2.0000 sum 4.0000 Sum of MulP: up = 4.00000 down = 4.00000 total= 8.00000 ideal(neutral)= 8.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.070000000000 Uele = -3.297188362088 dUele = 0.000004421576 NormRD = 0.000000190473 Criterion = 0.000000000100 ******************* MD= 1 SCF= 9 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... KGrids1: -0.42857 -0.28571 -0.14286 0.00000 0.14286 0.28572 0.42857 KGrids2: -0.42857 -0.28572 -0.14286 -0.00000 0.14286 0.28571 0.42857 KGrids3: -0.42857 -0.28571 -0.14286 0.00000 0.14286 0.28572 0.42857 Eigen, time=0.047331 DM, time=0.065273 1 C MulP 2.0000 2.0000 sum 4.0000 2 C MulP 2.0000 2.0000 sum 4.0000 Sum of MulP: up = 4.00000 down = 4.00000 total= 8.00000 ideal(neutral)= 8.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.070000000000 Uele = -3.297188338968 dUele = 0.000000023120 NormRD = 0.000000008008 Criterion = 0.000000000100 ******************* MD= 1 SCF=10 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... KGrids1: -0.42857 -0.28571 -0.14286 0.00000 0.14286 0.28572 0.42857 KGrids2: -0.42857 -0.28572 -0.14286 -0.00000 0.14286 0.28571 0.42857 KGrids3: -0.42857 -0.28571 -0.14286 0.00000 0.14286 0.28572 0.42857 Eigen, time=0.047330 DM, time=0.065420 1 C MulP 2.0000 2.0000 sum 4.0000 2 C MulP 2.0000 2.0000 sum 4.0000 Sum of MulP: up = 4.00000 down = 4.00000 total= 8.00000 ideal(neutral)= 8.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.070000000000 Uele = -3.297188339469 dUele = 0.000000000501 NormRD = 0.000000000315 Criterion = 0.000000000100 ******************* MD= 1 SCF=11 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... KGrids1: -0.42857 -0.28571 -0.14286 0.00000 0.14286 0.28572 0.42857 KGrids2: -0.42857 -0.28572 -0.14286 -0.00000 0.14286 0.28571 0.42857 KGrids3: -0.42857 -0.28571 -0.14286 0.00000 0.14286 0.28572 0.42857 Eigen, time=0.047303 DM, time=0.065465 1 C MulP 2.0000 2.0000 sum 4.0000 2 C MulP 2.0000 2.0000 sum 4.0000 Sum of MulP: up = 4.00000 down = 4.00000 total= 8.00000 ideal(neutral)= 8.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.070000000000 Uele = -3.297188339521 dUele = 0.000000000052 NormRD = 0.000000000005 Criterion = 0.000000000100 Force calculation Force calculation #1 Force calculation #2 Force calculation #3 Force calculation #4 Force calculation #5 Total Energy Force calculation #6 Force calculation #7 ******************************************************* Dipole moment (Debye) ******************************************************* Absolute D 0.00030219 Dx Dy Dz Total 0.00018746 0.00016473 0.00017041 Core 19.02069892 16.71515966 17.29154447 Electron -19.02051147 -16.71499493 -17.29137406 Back ground -0.00000000 -0.00000000 -0.00000000 ******************************************************* Total Energy (Hartree) at MD = 1 ******************************************************* Uele = -3.297188339521 Ukin = 7.708092539789 UH0 = -267.084357403855 UH1 = 0.071892262108 Una = -5.252376733805 Unl = -0.788716356599 Uxc0 = -1.905513137826 Uxc1 = -1.905513137826 Ucore = 257.584823537260 Uhub = 0.000000000000 Ucs = 0.000000000000 Uzs = 0.000000000000 Uzo = 0.000000000000 Uef = 0.000000000000 UvdW = 0.000000000000 Utot = -11.571668430754 Note: Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW Uele: band energy Ukin: kinetic energy UH0: electric part of screened Coulomb energy UH1: difference electron-electron Coulomb energy Una: neutral atom potential energy Unl: non-local potential energy Uxc0: exchange-correlation energy for alpha spin Uxc1: exchange-correlation energy for beta spin Ucore: core-core Coulomb energy Uhub: LDA+U energy Ucs: constraint energy for spin orientation Uzs: Zeeman term for spin magnetic moment Uzo: Zeeman term for orbital magnetic moment Uef: electric energy by electric field UvdW: semi-empirical vdW energy (see also PRB 72, 045121(2005) for the energy contributions) ******************************************************* Computational times (s) at MD = 1 ******************************************************* DFT in total = 21.70928 Set_OLP_Kin = 0.93635 Set_Nonlocal = 2.81081 Set_ProExpn_VNA = 2.57032 Set_Hamiltonian = 0.14093 Poisson = 0.00245 diagonalization = 1.27304 Mixing_DM = 0.00661 Force = 3.24172 Total_Energy = 10.56749 Set_Aden_Grid = 0.01009 Set_Orbitals_Grid = 0.00996 Set_Density_Grid = 0.13010 RestartFileDFT = 0.00045 Mulliken_Charge = 0.00103 FFT(2D)_Density = 0.00378 ******************************************************* MD or geometry opt. at MD = 1 ******************************************************* outputting data on grids to files... *********************************************************** *********************************************************** Computational Time (second) *********************************************************** *********************************************************** Min_ID Min_Time Max_ID Max_Time Total Computational Time = 0 26.177 0 26.177 readfile = 0 4.140 0 4.140 truncation = 0 0.000 0 0.000 MD_pac = 0 0.000 0 0.000 OutData = 0 0.061 0 0.061 DFT = 0 21.709 0 21.709 *** In DFT *** Set_OLP_Kin = 0 0.936 0 0.936 Set_Nonlocal = 0 2.811 0 2.811 Set_ProExpn_VNA = 0 2.570 0 2.570 Set_Hamiltonian = 0 0.141 0 0.141 Poisson = 0 0.002 0 0.002 Diagonalization = 0 1.273 0 1.273 Mixing_DM = 0 0.007 0 0.007 Force = 0 3.242 0 3.242 Total_Energy = 0 10.567 0 10.567 Set_Aden_Grid = 0 0.010 0 0.010 Set_Orbitals_Grid = 0 0.010 0 0.010 Set_Density_Grid = 0 0.130 0 0.130 RestartFileDFT = 0 0.000 0 0.000 Mulliken_Charge = 0 0.001 0 0.001 FFT(2D)_Density = 0 0.004 0 0.004 Others = 0 0.004 0 0.004 The calculation was normally finished. The comparison can be found in a file 'runtest.result'. BUILDSTDERR: real 19m19.841s BUILDSTDERR: user 18m51.147s BUILDSTDERR: sys 0m12.087s + '[' -r runtest.result ']' + cat runtest.result 1 input_example/Benzene.dat Elapsed time(s)= 28.21 diff Utot= 0.000000000000 diff Force= 0.000000000000 2 input_example/C60.dat Elapsed time(s)= 258.86 diff Utot= 0.000000000010 diff Force= 0.000000000002 3 input_example/CO.dat Elapsed time(s)= 58.04 diff Utot= 0.000000000000 diff Force= 0.000000000013 4 input_example/Cr2.dat Elapsed time(s)= 30.45 diff Utot= 0.000000000215 diff Force= 0.000000000011 5 input_example/Crys-MnO.dat Elapsed time(s)= 284.45 diff Utot= 0.000000000002 diff Force= 0.000000000001 6 input_example/GaAs.dat Elapsed time(s)= 194.23 diff Utot= 0.000000000002 diff Force= 0.000000000001 7 input_example/Glycine.dat Elapsed time(s)= 44.88 diff Utot= 0.000000000000 diff Force= 0.000000000001 8 input_example/Graphite4.dat Elapsed time(s)= 50.56 diff Utot= 0.000000000000 diff Force= 0.000000000000 9 input_example/H2O-EF.dat Elapsed time(s)= 22.71 diff Utot= 0.000000000000 diff Force= 0.000000000001 10 input_example/H2O.dat Elapsed time(s)= 13.53 diff Utot= 0.000000000000 diff Force= 0.000000000001 11 input_example/HMn.dat Elapsed time(s)= 88.92 diff Utot= 0.000000000000 diff Force= 0.000000000000 12 input_example/Methane.dat Elapsed time(s)= 12.60 diff Utot= 0.000000000002 diff Force= 0.000000000002 13 input_example/Mol_MnO.dat Elapsed time(s)= 45.13 diff Utot= 0.000000000001 diff Force= 0.000000000001 14 input_example/Ndia2.dat Elapsed time(s)= 26.18 diff Utot= 0.000000000000 diff Force= 0.000000000000 Total elapsed time (s) 1158.74 ~/build/BUILD/openmx3.8 + popd + module unload mpi/openmpi-i386 BUILDSTDERR: ++ /usr/share/lmod/lmod/libexec/lmod bash unload mpi/openmpi-i386 + eval unset '__LMOD_REF_COUNT_LD_LIBRARY_PATH;' unset 'LD_LIBRARY_PATH;' unset '__LMOD_REF_COUNT_LOADEDMODULES;' unset 'LOADEDMODULES;' '__LMOD_REF_COUNT_MANPATH=/usr/share/lmod/lmod/share/man:1;' export '__LMOD_REF_COUNT_MANPATH;' 'MANPATH=/usr/share/lmod/lmod/share/man;' export 'MANPATH;' 'MODULEPATH=/etc/modulefiles:/usr/share/modulefiles:/usr/share/modulefiles/Linux:/usr/share/modulefiles/Core:/usr/share/lmod/lmod/modulefiles/Core;' export 'MODULEPATH;' unset 'MPI_BIN;' unset 'MPI_COMPILER;' unset 'MPI_FORTRAN_MOD_DIR;' unset 'MPI_HOME;' unset 'MPI_INCLUDE;' unset 'MPI_LIB;' unset 'MPI_MAN;' unset 'MPI_PYTHON2_SITEARCH;' unset 'MPI_PYTHON3_SITEARCH;' unset 'MPI_PYTHON_SITEARCH;' unset 'MPI_SUFFIX;' unset 'MPI_SYSCONFIG;' '__LMOD_REF_COUNT_PATH=/builddir/.local/bin:1\;/builddir/bin:1\;/usr/bin:1\;/bin:1\;/usr/sbin:1\;/sbin:1\;/usr/local/sbin:1;' export '__LMOD_REF_COUNT_PATH;' 'PATH=/builddir/.local/bin:/builddir/bin:/usr/bin:/bin:/usr/sbin:/sbin:/usr/local/sbin;' export 'PATH;' '__LMOD_REF_COUNT_PKG_CONFIG_PATH=/usr/lib/pkgconfig:1\;/usr/share/pkgconfig:1;' export '__LMOD_REF_COUNT_PKG_CONFIG_PATH;' 'PKG_CONFIG_PATH=:/usr/lib/pkgconfig:/usr/share/pkgconfig;' export 'PKG_CONFIG_PATH;' unset '__LMOD_REF_COUNT__LMFILES_;' unset '_LMFILES_;' '_ModuleTable001_=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;' export '_ModuleTable001_;' '_ModuleTable002_=cmUvbG1vZC9sbW9kL21vZHVsZWZpbGVzL0NvcmUiLH0=;' export '_ModuleTable002_;' '_ModuleTable_Sz_=2;' export '_ModuleTable_Sz_;' BUILDSTDERR: ++ unset __LMOD_REF_COUNT_LD_LIBRARY_PATH BUILDSTDERR: ++ unset LD_LIBRARY_PATH BUILDSTDERR: ++ unset __LMOD_REF_COUNT_LOADEDMODULES BUILDSTDERR: ++ unset LOADEDMODULES BUILDSTDERR: ++ __LMOD_REF_COUNT_MANPATH=/usr/share/lmod/lmod/share/man:1 BUILDSTDERR: ++ export __LMOD_REF_COUNT_MANPATH BUILDSTDERR: ++ MANPATH=/usr/share/lmod/lmod/share/man BUILDSTDERR: ++ export MANPATH BUILDSTDERR: ++ MODULEPATH=/etc/modulefiles:/usr/share/modulefiles:/usr/share/modulefiles/Linux:/usr/share/modulefiles/Core:/usr/share/lmod/lmod/modulefiles/Core BUILDSTDERR: ++ export MODULEPATH BUILDSTDERR: ++ unset MPI_BIN BUILDSTDERR: ++ unset MPI_COMPILER BUILDSTDERR: ++ unset MPI_FORTRAN_MOD_DIR BUILDSTDERR: ++ unset MPI_HOME BUILDSTDERR: ++ unset MPI_INCLUDE BUILDSTDERR: ++ unset MPI_LIB BUILDSTDERR: ++ unset MPI_MAN BUILDSTDERR: ++ unset MPI_PYTHON2_SITEARCH BUILDSTDERR: ++ unset MPI_PYTHON3_SITEARCH BUILDSTDERR: ++ unset MPI_PYTHON_SITEARCH BUILDSTDERR: ++ unset MPI_SUFFIX BUILDSTDERR: ++ unset MPI_SYSCONFIG BUILDSTDERR: ++ __LMOD_REF_COUNT_PATH='/builddir/.local/bin:1;/builddir/bin:1;/usr/bin:1;/bin:1;/usr/sbin:1;/sbin:1;/usr/local/sbin:1' BUILDSTDERR: ++ export __LMOD_REF_COUNT_PATH BUILDSTDERR: ++ PATH=/builddir/.local/bin:/builddir/bin:/usr/bin:/bin:/usr/sbin:/sbin:/usr/local/sbin BUILDSTDERR: ++ export PATH BUILDSTDERR: ++ __LMOD_REF_COUNT_PKG_CONFIG_PATH='/usr/lib/pkgconfig:1;/usr/share/pkgconfig:1' BUILDSTDERR: ++ export __LMOD_REF_COUNT_PKG_CONFIG_PATH BUILDSTDERR: ++ PKG_CONFIG_PATH=:/usr/lib/pkgconfig:/usr/share/pkgconfig BUILDSTDERR: ++ export PKG_CONFIG_PATH BUILDSTDERR: ++ unset __LMOD_REF_COUNT__LMFILES_ BUILDSTDERR: ++ unset _LMFILES_ BUILDSTDERR: ++ _ModuleTable001_=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 BUILDSTDERR: ++ export _ModuleTable001_ BUILDSTDERR: ++ _ModuleTable002_=cmUvbG1vZC9sbW9kL21vZHVsZWZpbGVzL0NvcmUiLH0= BUILDSTDERR: ++ export _ModuleTable002_ BUILDSTDERR: ++ _ModuleTable_Sz_=2 BUILDSTDERR: ++ export _ModuleTable_Sz_ Processing files: openmx-openmpi-3.8.5-3.fc30.i686 BUILDSTDERR: ++ : -s sh + eval + exit 0 Provides: openmx-openmpi = 3.8.5-3.fc30 openmx-openmpi(x86-32) = 3.8.5-3.fc30 Requires(rpmlib): rpmlib(CompressedFileNames) <= 3.0.4-1 rpmlib(FileDigests) <= 4.6.0-1 rpmlib(PayloadFilesHavePrefix) <= 4.0-1 Requires: libc.so.6 libc.so.6(GLIBC_2.0) libc.so.6(GLIBC_2.1) libc.so.6(GLIBC_2.3) libc.so.6(GLIBC_2.3.4) libc.so.6(GLIBC_2.4) libc.so.6(GLIBC_2.7) libfftw3.so.3 libgcc_s.so.1 libgcc_s.so.1(GCC_3.3.1) libgfortran.so.5 libgfortran.so.5(GFORTRAN_8) libgomp.so.1 libgomp.so.1(GOMP_1.0) libgomp.so.1(GOMP_4.0) libgomp.so.1(OMP_1.0) libgomp.so.1(OMP_2.0) libm.so.6 libm.so.6(GLIBC_2.0) libm.so.6(GLIBC_2.1) libmpi.so.40(openmpi-i386) libmpi_mpifh.so.40(openmpi-i386) libmpi_usempif08.so.40(openmpi-i386) libopenblas.so.0 libpthread.so.0 libpthread.so.0(GLIBC_2.0) rtld(GNU_HASH) Processing files: openmx-mpich-3.8.5-3.fc30.i686 Provides: openmx-mpich = 3.8.5-3.fc30 openmx-mpich(x86-32) = 3.8.5-3.fc30 Requires(rpmlib): rpmlib(CompressedFileNames) <= 3.0.4-1 rpmlib(FileDigests) <= 4.6.0-1 rpmlib(PayloadFilesHavePrefix) <= 4.0-1 Requires: libc.so.6 libc.so.6(GLIBC_2.0) libc.so.6(GLIBC_2.1) libc.so.6(GLIBC_2.3) libc.so.6(GLIBC_2.3.4) libc.so.6(GLIBC_2.4) libc.so.6(GLIBC_2.7) libfftw3.so.3 libgcc_s.so.1 libgcc_s.so.1(GCC_3.3.1) libgfortran.so.5 libgfortran.so.5(GFORTRAN_8) libgomp.so.1 libgomp.so.1(GOMP_1.0) libgomp.so.1(GOMP_4.0) libgomp.so.1(OMP_1.0) libgomp.so.1(OMP_2.0) libm.so.6 libm.so.6(GLIBC_2.0) libm.so.6(GLIBC_2.1) libmpi.so.12(mpich-i386) libmpifort.so.12(mpich-i386) libopenblas.so.0 libpthread.so.0 libpthread.so.0(GLIBC_2.0) rtld(GNU_HASH) Processing files: openmx-data-3.8.5-3.fc30.noarch Executing(%license): /bin/sh -e /var/tmp/rpm-tmp.42VQsb + umask 022 + cd /builddir/build/BUILD + cd openmx3.8 + LICENSEDIR=/builddir/build/BUILDROOT/openmx-3.8.5-3.fc30.i386/usr/share/licenses/openmx-data + export LC_ALL=C + LC_ALL=C + export LICENSEDIR + /usr/bin/mkdir -p /builddir/build/BUILDROOT/openmx-3.8.5-3.fc30.i386/usr/share/licenses/openmx-data + cp -pr COPYING /builddir/build/BUILDROOT/openmx-3.8.5-3.fc30.i386/usr/share/licenses/openmx-data + cp -pr LICENSE /builddir/build/BUILDROOT/openmx-3.8.5-3.fc30.i386/usr/share/licenses/openmx-data + exit 0 Provides: openmx-data = 3.8.5-3.fc30 Requires(rpmlib): rpmlib(CompressedFileNames) <= 3.0.4-1 rpmlib(FileDigests) <= 4.6.0-1 rpmlib(PayloadFilesHavePrefix) <= 4.0-1 Processing files: openmx-common-3.8.5-3.fc30.noarch Executing(%license): /bin/sh -e /var/tmp/rpm-tmp.WwY42Q + umask 022 + cd /builddir/build/BUILD + cd openmx3.8 + LICENSEDIR=/builddir/build/BUILDROOT/openmx-3.8.5-3.fc30.i386/usr/share/licenses/openmx-common + export LC_ALL=C + LC_ALL=C + export LICENSEDIR + /usr/bin/mkdir -p /builddir/build/BUILDROOT/openmx-3.8.5-3.fc30.i386/usr/share/licenses/openmx-common + cp -pr COPYING /builddir/build/BUILDROOT/openmx-3.8.5-3.fc30.i386/usr/share/licenses/openmx-common + cp -pr LICENSE /builddir/build/BUILDROOT/openmx-3.8.5-3.fc30.i386/usr/share/licenses/openmx-common + exit 0 Provides: openmx-common = 3.8.5-3.fc30 Requires(rpmlib): rpmlib(CompressedFileNames) <= 3.0.4-1 rpmlib(FileDigests) <= 4.6.0-1 rpmlib(PayloadFilesHavePrefix) <= 4.0-1 Processing files: openmx-debugsource-3.8.5-3.fc30.i686 Provides: openmx-debugsource = 3.8.5-3.fc30 openmx-debugsource(x86-32) = 3.8.5-3.fc30 Requires(rpmlib): rpmlib(CompressedFileNames) <= 3.0.4-1 rpmlib(FileDigests) <= 4.6.0-1 rpmlib(PayloadFilesHavePrefix) <= 4.0-1 Processing files: openmx-debuginfo-3.8.5-3.fc30.i686 Provides: openmx-debuginfo = 3.8.5-3.fc30 openmx-debuginfo(x86-32) = 3.8.5-3.fc30 Requires(rpmlib): rpmlib(CompressedFileNames) <= 3.0.4-1 rpmlib(FileDigests) <= 4.6.0-1 rpmlib(PayloadFilesHavePrefix) <= 4.0-1 Recommends: openmx-debugsource(x86-32) = 3.8.5-3.fc30 Processing files: openmx-openmpi-debuginfo-3.8.5-3.fc30.i686 Provides: debuginfo(build-id) = 00d43b0045ac166d94f77f896dbf0d55794626ad debuginfo(build-id) = 24989ac39d0c3fa249e30bb475ce54e941bfb47a debuginfo(build-id) = 273a67e576c3b1ed9b2b03075e2298914c624178 debuginfo(build-id) = 6ce7d635f89b61ac2554dcf5ca3be4f58f2dad6f debuginfo(build-id) = 88cd6e02ef8842b7df744f65d48e3d8250b94e87 debuginfo(build-id) = 92aa4e3cf7d0071faaf1abd28c785e1349ced51e debuginfo(build-id) = 9a4a8d21f5d0200f93121dca329198a8e49b86db debuginfo(build-id) = c6219a51675a99292ad0aa1802a57c4f352b87c9 openmx-openmpi-debuginfo = 3.8.5-3.fc30 openmx-openmpi-debuginfo(x86-32) = 3.8.5-3.fc30 Requires(rpmlib): rpmlib(CompressedFileNames) <= 3.0.4-1 rpmlib(FileDigests) <= 4.6.0-1 rpmlib(PayloadFilesHavePrefix) <= 4.0-1 Recommends: openmx-debugsource(x86-32) = 3.8.5-3.fc30 Processing files: openmx-mpich-debuginfo-3.8.5-3.fc30.i686 Provides: debuginfo(build-id) = 3d73fd3169c940b3dea631af41375643ace0df56 debuginfo(build-id) = 4ab2eac6c4b5ee9818209aa50bcb7d2900073ad6 debuginfo(build-id) = 58a37dd6d90310b0cc28b5d5875d5761ffae739a debuginfo(build-id) = 6fba8f8c6a2136d231901e1a7c0b2df4d6fac8d9 debuginfo(build-id) = 8f3aa6fe47a4cf2acbebcaf3508571c5303940dd debuginfo(build-id) = bc5434ee98ce2a032b623f15833be5ce178c5bc2 debuginfo(build-id) = ddc4efda9c2634c7c3bd3617fa8b6a6e6732494d debuginfo(build-id) = e4f12980b6344d614e6ec0c99a7169e7ce626b90 openmx-mpich-debuginfo = 3.8.5-3.fc30 openmx-mpich-debuginfo(x86-32) = 3.8.5-3.fc30 Requires(rpmlib): rpmlib(CompressedFileNames) <= 3.0.4-1 rpmlib(FileDigests) <= 4.6.0-1 rpmlib(PayloadFilesHavePrefix) <= 4.0-1 Recommends: openmx-debugsource(x86-32) = 3.8.5-3.fc30 Checking for unpackaged file(s): /usr/lib/rpm/check-files /builddir/build/BUILDROOT/openmx-3.8.5-3.fc30.i386 Wrote: /builddir/build/RPMS/openmx-openmpi-3.8.5-3.fc30.i686.rpm Wrote: /builddir/build/RPMS/openmx-mpich-3.8.5-3.fc30.i686.rpm Wrote: /builddir/build/RPMS/openmx-data-3.8.5-3.fc30.noarch.rpm Wrote: /builddir/build/RPMS/openmx-common-3.8.5-3.fc30.noarch.rpm Wrote: /builddir/build/RPMS/openmx-debugsource-3.8.5-3.fc30.i686.rpm Wrote: /builddir/build/RPMS/openmx-debuginfo-3.8.5-3.fc30.i686.rpm Wrote: /builddir/build/RPMS/openmx-openmpi-debuginfo-3.8.5-3.fc30.i686.rpm Wrote: /builddir/build/RPMS/openmx-mpich-debuginfo-3.8.5-3.fc30.i686.rpm Executing(%clean): /bin/sh -e /var/tmp/rpm-tmp.qjc0Bf + umask 022 + cd /builddir/build/BUILD + cd openmx3.8 + /usr/bin/rm -rf /builddir/build/BUILDROOT/openmx-3.8.5-3.fc30.i386 + exit 0 Child return code was: 0