Mock Version: 1.4.13 ENTER ['do'](['bash', '--login', '-c', '/usr/bin/rpmbuild -bs --target x86_64 --nodeps /builddir/build/SPECS/openmx.spec'], chrootPath='/var/lib/mock/829489-epel-7-x86_64-1543203891.296254/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.u_5uq0_b:/etc/resolv.conf']unshare_net=TrueprintOutput=True) Executing command: ['/usr/bin/systemd-nspawn', '-q', '-M', '8d93f433908f4942afafa0ea0373873e', '-D', '/var/lib/mock/829489-epel-7-x86_64-1543203891.296254/root', '-a', '--capability=cap_ipc_lock', '--bind=/tmp/mock-resolv.u_5uq0_b:/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 x86_64 --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: x86_64 Building for target x86_64 Wrote: /builddir/build/SRPMS/openmx-3.8.5-3.el7.src.rpm Child return code was: 0 ENTER ['do'](['bash', '--login', '-c', '/usr/bin/rpmbuild -bb --target x86_64 --nodeps /builddir/build/SPECS/openmx.spec'], chrootPath='/var/lib/mock/829489-epel-7-x86_64-1543203891.296254/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.u_5uq0_b:/etc/resolv.conf']unshare_net=TrueprintOutput=True) Executing command: ['/usr/bin/systemd-nspawn', '-q', '-M', 'e093cff530cc429dbac1867d67f9345e', '-D', '/var/lib/mock/829489-epel-7-x86_64-1543203891.296254/root', '-a', '--capability=cap_ipc_lock', '--bind=/tmp/mock-resolv.u_5uq0_b:/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 x86_64 --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: x86_64 Building for target x86_64 Executing(%prep): /bin/sh -e /var/tmp/rpm-tmp.5vyohK + 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 -xf - + 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.quZEzT + umask 022 + cd /builddir/build/BUILD + cd openmx3.8 + for mpi in mpich openmpi + module load mpi/mpich-x86_64 BUILDSTDERR: ++ /usr/share/lmod/lmod/libexec/lmod bash load mpi/mpich-x86_64 + eval 'LMOD_DEFAULT_MODULEPATH="/etc/modulefiles:/usr/share/modulefiles:/usr/share/modulefiles/Linux:/usr/share/modulefiles/Core:/usr/share/lmod/lmod/modulefiles/Core";' export 'LMOD_DEFAULT_MODULEPATH;' 'MODULEPATH="/etc/modulefiles:/usr/share/modulefiles:/usr/share/modulefiles/Linux:/usr/share/modulefiles/Core:/usr/share/lmod/lmod/modulefiles/Core";' export 'MODULEPATH;' 'LD_LIBRARY_PATH="/usr/lib64/mpich/lib";' export 'LD_LIBRARY_PATH;' 'LMOD_DEFAULT_MODULEPATH="/etc/modulefiles:/usr/share/modulefiles:/usr/share/modulefiles/Linux:/usr/share/modulefiles/Core:/usr/share/lmod/lmod/modulefiles/Core";' export 'LMOD_DEFAULT_MODULEPATH;' 'LOADEDMODULES="mpi/mpich-x86_64";' export 'LOADEDMODULES;' 'MANPATH="/usr/share/man/mpich:/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/lib64/mpich/bin";' export 'MPI_BIN;' 'MPI_COMPILER="mpich-x86_64";' export 'MPI_COMPILER;' 'MPI_FORTRAN_MOD_DIR="/usr/lib64/gfortran/modules/mpich-x86_64";' export 'MPI_FORTRAN_MOD_DIR;' 'MPI_HOME="/usr/lib64/mpich";' export 'MPI_HOME;' 'MPI_INCLUDE="/usr/include/mpich-x86_64";' export 'MPI_INCLUDE;' 'MPI_LIB="/usr/lib64/mpich/lib";' export 'MPI_LIB;' 'MPI_MAN="/usr/share/man/mpich";' export 'MPI_MAN;' 'MPI_PYTHON_SITEARCH="/usr/lib64/python2.7/site-packages/mpich";' export 'MPI_PYTHON_SITEARCH;' 'MPI_SUFFIX="_mpich";' export 'MPI_SUFFIX;' 'MPI_SYSCONFIG="/etc/mpich-x86_64";' export 'MPI_SYSCONFIG;' 'PATH="/usr/lib64/mpich/bin:/usr/bin:/bin:/usr/sbin:/sbin:/usr/local/sbin:/builddir/.local/bin:/builddir/bin";' export 'PATH;' 'PKG_CONFIG_PATH="/usr/lib64/mpich/lib/pkgconfig::/usr/lib64/pkgconfig:/usr/share/pkgconfig";' export 'PKG_CONFIG_PATH;' 'PYTHONPATH="/usr/lib64/python2.7/site-packages/mpich";' export 'PYTHONPATH;' '_LMFILES_="/etc/modulefiles/mpi/mpich-x86_64";' export '_LMFILES_;' '_ModuleTable001_="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";' export '_ModuleTable001_;' '_ModuleTable002_="c2hvcnQiXT0ibXBpIixbInN0YXR1cyJdPSJhY3RpdmUiLH0sfSxtcGF0aEE9eyIvZXRjL21vZHVsZWZpbGVzIiwiL3Vzci9zaGFyZS9tb2R1bGVmaWxlcyIsIi91c3Ivc2hhcmUvbW9kdWxlZmlsZXMvTGludXgiLCIvdXNyL3NoYXJlL21vZHVsZWZpbGVzL0NvcmUiLCIvdXNyL3NoYXJlL2xtb2QvbG1vZC9tb2R1bGVmaWxlcy9Db3JlIix9LFsic3lzdGVtQmFzZU1QQVRIIl09Ii9ldGMvbW9kdWxlZmlsZXM6L3Vzci9zaGFyZS9tb2R1bGVmaWxlczovdXNyL3NoYXJlL21vZHVsZWZpbGVzL0xpbnV4Oi91c3Ivc2hhcmUvbW9kdWxlZmlsZXMvQ29yZTovdXNyL3NoYXJlL2xtb2QvbG1vZC9tb2R1bGVmaWxlcy9Db3JlIixbInZlcnNpb24iXT0yLH0=";' export '_ModuleTable002_;' '_ModuleTable_Sz_="2";' export '_ModuleTable_Sz_;' BUILDSTDERR: ++ LMOD_DEFAULT_MODULEPATH=/etc/modulefiles:/usr/share/modulefiles:/usr/share/modulefiles/Linux:/usr/share/modulefiles/Core:/usr/share/lmod/lmod/modulefiles/Core BUILDSTDERR: ++ export LMOD_DEFAULT_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: ++ LD_LIBRARY_PATH=/usr/lib64/mpich/lib BUILDSTDERR: ++ export LD_LIBRARY_PATH BUILDSTDERR: ++ LMOD_DEFAULT_MODULEPATH=/etc/modulefiles:/usr/share/modulefiles:/usr/share/modulefiles/Linux:/usr/share/modulefiles/Core:/usr/share/lmod/lmod/modulefiles/Core BUILDSTDERR: ++ export LMOD_DEFAULT_MODULEPATH BUILDSTDERR: ++ LOADEDMODULES=mpi/mpich-x86_64 BUILDSTDERR: ++ export LOADEDMODULES BUILDSTDERR: ++ MANPATH=/usr/share/man/mpich:/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/lib64/mpich/bin BUILDSTDERR: ++ export MPI_BIN BUILDSTDERR: ++ MPI_COMPILER=mpich-x86_64 BUILDSTDERR: ++ export MPI_COMPILER BUILDSTDERR: ++ MPI_FORTRAN_MOD_DIR=/usr/lib64/gfortran/modules/mpich-x86_64 BUILDSTDERR: ++ export MPI_FORTRAN_MOD_DIR BUILDSTDERR: ++ MPI_HOME=/usr/lib64/mpich BUILDSTDERR: ++ export MPI_HOME BUILDSTDERR: ++ MPI_INCLUDE=/usr/include/mpich-x86_64 BUILDSTDERR: ++ export MPI_INCLUDE BUILDSTDERR: ++ MPI_LIB=/usr/lib64/mpich/lib BUILDSTDERR: ++ export MPI_LIB BUILDSTDERR: ++ MPI_MAN=/usr/share/man/mpich BUILDSTDERR: ++ export MPI_MAN BUILDSTDERR: ++ MPI_PYTHON_SITEARCH=/usr/lib64/python2.7/site-packages/mpich BUILDSTDERR: ++ export MPI_PYTHON_SITEARCH BUILDSTDERR: ++ MPI_SUFFIX=_mpich BUILDSTDERR: ++ export MPI_SUFFIX BUILDSTDERR: ++ MPI_SYSCONFIG=/etc/mpich-x86_64 BUILDSTDERR: ++ export MPI_SYSCONFIG BUILDSTDERR: ++ PATH=/usr/lib64/mpich/bin:/usr/bin:/bin:/usr/sbin:/sbin:/usr/local/sbin:/builddir/.local/bin:/builddir/bin BUILDSTDERR: ++ export PATH BUILDSTDERR: ++ PKG_CONFIG_PATH=/usr/lib64/mpich/lib/pkgconfig::/usr/lib64/pkgconfig:/usr/share/pkgconfig BUILDSTDERR: ++ export PKG_CONFIG_PATH BUILDSTDERR: ++ PYTHONPATH=/usr/lib64/python2.7/site-packages/mpich BUILDSTDERR: ++ export PYTHONPATH BUILDSTDERR: ++ _LMFILES_=/etc/modulefiles/mpi/mpich-x86_64 BUILDSTDERR: ++ export _LMFILES_ BUILDSTDERR: ++ _ModuleTable001_=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 BUILDSTDERR: ++ export _ModuleTable001_ BUILDSTDERR: ++ _ModuleTable002_=c2hvcnQiXT0ibXBpIixbInN0YXR1cyJdPSJhY3RpdmUiLH0sfSxtcGF0aEE9eyIvZXRjL21vZHVsZWZpbGVzIiwiL3Vzci9zaGFyZS9tb2R1bGVmaWxlcyIsIi91c3Ivc2hhcmUvbW9kdWxlZmlsZXMvTGludXgiLCIvdXNyL3NoYXJlL21vZHVsZWZpbGVzL0NvcmUiLCIvdXNyL3NoYXJlL2xtb2QvbG1vZC9tb2R1bGVmaWxlcy9Db3JlIix9LFsic3lzdGVtQmFzZU1QQVRIIl09Ii9ldGMvbW9kdWxlZmlsZXM6L3Vzci9zaGFyZS9tb2R1bGVmaWxlczovdXNyL3NoYXJlL21vZHVsZWZpbGVzL0xpbnV4Oi91c3Ivc2hhcmUvbW9kdWxlZmlsZXMvQ29yZTovdXNyL3NoYXJlL2xtb2QvbG1vZC9tb2R1bGVmaWxlcy9Db3JlIixbInZlcnNpb24iXT0yLH0= BUILDSTDERR: ++ export _ModuleTable002_ BUILDSTDERR: ++ _ModuleTable_Sz_=2 BUILDSTDERR: ++ export _ModuleTable_Sz_ + '[' 0 = 0 ']' BUILDSTDERR: ++ : -s sh + eval + pushd mpich ~/build/BUILD/openmx3.8/mpich ~/build/BUILD/openmx3.8 + CFLAGS='-O2 -g -pipe -Wall -Wp,-D_FORTIFY_SOURCE=2 -fexceptions -fstack-protector-strong --param=ssp-buffer-size=4 -grecord-gcc-switches -m64 -mtune=generic -fopenmp -I./liberi-091216/source' + FCFLAGS='-O2 -g -pipe -Wall -Wp,-D_FORTIFY_SOURCE=2 -fexceptions -fstack-protector-strong --param=ssp-buffer-size=4 -grecord-gcc-switches -m64 -mtune=generic -fopenmp -I/usr/lib64/gfortran/modules/mpich-x86_64 -I/usr/lib64/gfortran/modules/mpich' + LIBS='-lfftw3 -lopenblas -lgfortran' + case $MPI_SUFFIX in + LIBMPI=-lmpich + '[' -r /usr/lib64/mpich/lib/libmpifort.so ']' + make 'CC=mpicc -O2 -g -pipe -Wall -Wp,-D_FORTIFY_SOURCE=2 -fexceptions -fstack-protector-strong --param=ssp-buffer-size=4 -grecord-gcc-switches -m64 -mtune=generic -fopenmp -I./liberi-091216/source' 'FC=mpif90 -O2 -g -pipe -Wall -Wp,-D_FORTIFY_SOURCE=2 -fexceptions -fstack-protector-strong --param=ssp-buffer-size=4 -grecord-gcc-switches -m64 -mtune=generic -fopenmp -I/usr/lib64/gfortran/modules/mpich-x86_64 -I/usr/lib64/gfortran/modules/mpich -I/usr/lib64/gfortran/modules/mpich-x86_64' 'LIB=-lfftw3 -lopenblas -lgfortran -L/usr/lib64/mpich/lib -lmpich' openmx DosMain jx analysis_example esp OpticalConductivityMain polB test_mpi -j2 mpicc -O2 -g -pipe -Wall -Wp,-D_FORTIFY_SOURCE=2 -fexceptions -fstack-protector-strong --param=ssp-buffer-size=4 -grecord-gcc-switches -m64 -mtune=generic -fopenmp -I./liberi-091216/source -c openmx.c mpicc -O2 -g -pipe -Wall -Wp,-D_FORTIFY_SOURCE=2 -fexceptions -fstack-protector-strong --param=ssp-buffer-size=4 -grecord-gcc-switches -m64 -mtune=generic -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:19:0: BUILDSTDERR: openmx_common.c: At top level: 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:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] BUILDSTDERR: static int NfundamentalNum=4; BUILDSTDERR: ^ 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: In file included from openmx_common.c:19:0: 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:67:0: BUILDSTDERR: openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] BUILDSTDERR: static int NfundamentalNum=4; BUILDSTDERR: ^ 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: In file included from openmx.c:67:0: BUILDSTDERR: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] BUILDSTDERR: static int NBLK=128; BUILDSTDERR: ^ mpicc -O2 -g -pipe -Wall -Wp,-D_FORTIFY_SOURCE=2 -fexceptions -fstack-protector-strong --param=ssp-buffer-size=4 -grecord-gcc-switches -m64 -mtune=generic -fopenmp -I./liberi-091216/source -c Input_std.c mpicc -O2 -g -pipe -Wall -Wp,-D_FORTIFY_SOURCE=2 -fexceptions -fstack-protector-strong --param=ssp-buffer-size=4 -grecord-gcc-switches -m64 -mtune=generic -fopenmp -I./liberi-091216/source -c Inputtools.c BUILDSTDERR: Input_std.c: In function 'Input_std': BUILDSTDERR: Input_std.c:206:3: warning: suggest parentheses around assignment used as truth value [-Wparentheses] BUILDSTDERR: if (fp=input_find("FermiEps || (cal_partial_charge && (FermiEpsFermiEps || (cal_partial_charge && (FermiEps= 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:1127:13: 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 -Wp,-D_FORTIFY_SOURCE=2 -fexceptions -fstack-protector-strong --param=ssp-buffer-size=4 -grecord-gcc-switches -m64 -mtune=generic -fopenmp -I./liberi-091216/source -g -c -o exx.o exx.c BUILDSTDERR: exx.c: In function 'EXX_New': BUILDSTDERR: exx.c:161:19: warning: 'nshell_ep' may be used uninitialized in this function [-Wmaybe-uninitialized] BUILDSTDERR: self->nshell_ep = nshell_ep; BUILDSTDERR: ^ BUILDSTDERR: exx.c:136:7: 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: ^ mpicc -O2 -g -pipe -Wall -Wp,-D_FORTIFY_SOURCE=2 -fexceptions -fstack-protector-strong --param=ssp-buffer-size=4 -grecord-gcc-switches -m64 -mtune=generic -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 -Wp,-D_FORTIFY_SOURCE=2 -fexceptions -fstack-protector-strong --param=ssp-buffer-size=4 -grecord-gcc-switches -m64 -mtune=generic -fopenmp -I./liberi-091216/source -g -c -o exx_vector.o exx_vector.c mpicc -O2 -g -pipe -Wall -Wp,-D_FORTIFY_SOURCE=2 -fexceptions -fstack-protector-strong --param=ssp-buffer-size=4 -grecord-gcc-switches -m64 -mtune=generic -fopenmp -I./liberi-091216/source -g -c -o exx_log.o exx_log.c mpicc -O2 -g -pipe -Wall -Wp,-D_FORTIFY_SOURCE=2 -fexceptions -fstack-protector-strong --param=ssp-buffer-size=4 -grecord-gcc-switches -m64 -mtune=generic -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 -Wp,-D_FORTIFY_SOURCE=2 -fexceptions -fstack-protector-strong --param=ssp-buffer-size=4 -grecord-gcc-switches -m64 -mtune=generic -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 -Wp,-D_FORTIFY_SOURCE=2 -fexceptions -fstack-protector-strong --param=ssp-buffer-size=4 -grecord-gcc-switches -m64 -mtune=generic -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 -Wp,-D_FORTIFY_SOURCE=2 -fexceptions -fstack-protector-strong --param=ssp-buffer-size=4 -grecord-gcc-switches -m64 -mtune=generic -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 -Wp,-D_FORTIFY_SOURCE=2 -fexceptions -fstack-protector-strong --param=ssp-buffer-size=4 -grecord-gcc-switches -m64 -mtune=generic -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:10:0: BUILDSTDERR: exx_interface_openmx.c: At top level: 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:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] BUILDSTDERR: static int NfundamentalNum=4; BUILDSTDERR: ^ 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: In file included from exx_interface_openmx.c:10:0: BUILDSTDERR: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] BUILDSTDERR: static int NBLK=128; BUILDSTDERR: ^ BUILDSTDERR: exx_interface_openmx.c: In function 'EXX_on_OpenMX_Init': BUILDSTDERR: exx_interface_openmx.c:256:18: 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: exx_interface_openmx.c:256:18: warning: 'system_type' may be used uninitialized in this function [-Wmaybe-uninitialized] mpicc -O2 -g -pipe -Wall -Wp,-D_FORTIFY_SOURCE=2 -fexceptions -fstack-protector-strong --param=ssp-buffer-size=4 -grecord-gcc-switches -m64 -mtune=generic -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:4:0: BUILDSTDERR: exx_debug.c: At top level: 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:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] BUILDSTDERR: static int NfundamentalNum=4; BUILDSTDERR: ^ 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: In file included from exx_debug.c:4:0: BUILDSTDERR: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] BUILDSTDERR: static int NBLK=128; 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 -Wp,-D_FORTIFY_SOURCE=2 -fexceptions -fstack-protector-strong --param=ssp-buffer-size=4 -grecord-gcc-switches -m64 -mtune=generic -fopenmp -I./liberi-091216/source -g -c -o exx_xc.o exx_xc.c mpicc -O2 -g -pipe -Wall -Wp,-D_FORTIFY_SOURCE=2 -fexceptions -fstack-protector-strong --param=ssp-buffer-size=4 -grecord-gcc-switches -m64 -mtune=generic -fopenmp -I./liberi-091216/source -g -c -o exx_rhox.o exx_rhox.c BUILDSTDERR: In file included from exx_xc.c:11:0: 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:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] BUILDSTDERR: static int NfundamentalNum=4; BUILDSTDERR: ^ 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: In file included from exx_xc.c:11:0: BUILDSTDERR: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] BUILDSTDERR: static int NBLK=128; BUILDSTDERR: ^ 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:7:0: BUILDSTDERR: exx_rhox.c: At top level: 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:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] BUILDSTDERR: static int NfundamentalNum=4; BUILDSTDERR: ^ 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: In file included from exx_rhox.c:7:0: BUILDSTDERR: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] BUILDSTDERR: static int NBLK=128; BUILDSTDERR: ^ BUILDSTDERR: exx_rhox.c: In function 'EXX_Input_DM': BUILDSTDERR: exx_rhox.c:163:16: 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:164:16: 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: ^ mpicc -O2 -g -pipe -Wall -Wp,-D_FORTIFY_SOURCE=2 -fexceptions -fstack-protector-strong --param=ssp-buffer-size=4 -grecord-gcc-switches -m64 -mtune=generic -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:133:5: warning: passing argument 5 of 'ERI_LL_Overlap_d' from incompatible pointer type [enabled by default] BUILDSTDERR: ERI_LL_Overlap_d(solver, p, dp, alp1, dalp1, alp2, dalp2, cx); BUILDSTDERR: ^ BUILDSTDERR: In file included from liberi-091216/source/eri.c:14:0: BUILDSTDERR: liberi-091216/source/eri.h:527:6: note: expected 'const double **' but argument is of type 'double **' BUILDSTDERR: void ERI_LL_Overlap_d( BUILDSTDERR: ^ BUILDSTDERR: liberi-091216/source/eri.c:133:5: warning: passing argument 7 of 'ERI_LL_Overlap_d' from incompatible pointer type [enabled by default] BUILDSTDERR: ERI_LL_Overlap_d(solver, p, dp, alp1, dalp1, alp2, dalp2, cx); BUILDSTDERR: ^ BUILDSTDERR: In file included from liberi-091216/source/eri.c:14:0: BUILDSTDERR: liberi-091216/source/eri.h:527:6: note: expected 'const double **' but argument is of type 'double **' BUILDSTDERR: void ERI_LL_Overlap_d( 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:229:23: warning: passing argument 3 of 'ERI_Integral_GL_d' from incompatible pointer type [enabled by default] BUILDSTDERR: R[0], R[1], R[2], cx12, cx34, 1e-10, scr, lmax_gl); BUILDSTDERR: ^ BUILDSTDERR: In file included from liberi-091216/source/eri.c:14:0: BUILDSTDERR: liberi-091216/source/eri.h:571:6: note: expected 'double (*)[3][2]' but argument is of type 'double *' BUILDSTDERR: void ERI_Integral_GL_d( BUILDSTDERR: ^ BUILDSTDERR: liberi-091216/source/eri.c:229:23: warning: passing argument 6 of 'ERI_Integral_GL_d' from incompatible pointer type [enabled by default] BUILDSTDERR: R[0], R[1], R[2], cx12, cx34, 1e-10, scr, lmax_gl); BUILDSTDERR: ^ BUILDSTDERR: In file included from liberi-091216/source/eri.c:14:0: BUILDSTDERR: liberi-091216/source/eri.h:571:6: note: expected 'const double **' but argument is of type 'double **' BUILDSTDERR: void ERI_Integral_GL_d( BUILDSTDERR: ^ BUILDSTDERR: liberi-091216/source/eri.c:229:23: warning: passing argument 7 of 'ERI_Integral_GL_d' from incompatible pointer type [enabled by default] BUILDSTDERR: R[0], R[1], R[2], cx12, cx34, 1e-10, scr, lmax_gl); BUILDSTDERR: ^ BUILDSTDERR: In file included from liberi-091216/source/eri.c:14:0: BUILDSTDERR: liberi-091216/source/eri.h:571:6: note: expected 'const double **' but argument is of type 'double **' BUILDSTDERR: void ERI_Integral_GL_d( 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: liberi-091216/source/eri.c: 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 -Wp,-D_FORTIFY_SOURCE=2 -fexceptions -fstack-protector-strong --param=ssp-buffer-size=4 -grecord-gcc-switches -m64 -mtune=generic -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: ^ mpicc -O2 -g -pipe -Wall -Wp,-D_FORTIFY_SOURCE=2 -fexceptions -fstack-protector-strong --param=ssp-buffer-size=4 -grecord-gcc-switches -m64 -mtune=generic -fopenmp -I./liberi-091216/source -g -c -o liberi-091216/source/eri_sf.o liberi-091216/source/eri_sf.c BUILDSTDERR: liberi-091216/source/eri_sf.c: In function 'sph_bessel_drec': BUILDSTDERR: liberi-091216/source/eri_sf.c:214:39: warning: variable 'ix2' set but not used [-Wunused-but-set-variable] BUILDSTDERR: double j0, j1, sf, tmp, si, co, ix, ix2, tsb[1024], huge; BUILDSTDERR: ^ BUILDSTDERR: liberi-091216/source/eri_sf.c: In function 'ERI_Gaunt': BUILDSTDERR: liberi-091216/source/eri_sf.c:529:10: warning: unused variable 'result' [-Wunused-variable] BUILDSTDERR: double result, cg1, cg2; BUILDSTDERR: ^ BUILDSTDERR: liberi-091216/source/eri_sf.c:528:28: warning: unused variable 'tmp3' [-Wunused-variable] BUILDSTDERR: double tmp0, tmp1, tmp2, tmp3; BUILDSTDERR: ^ BUILDSTDERR: liberi-091216/source/eri_sf.c:528:22: warning: unused variable 'tmp2' [-Wunused-variable] BUILDSTDERR: double tmp0, tmp1, tmp2, tmp3; BUILDSTDERR: ^ BUILDSTDERR: liberi-091216/source/eri_sf.c:528:16: warning: unused variable 'tmp1' [-Wunused-variable] BUILDSTDERR: double tmp0, tmp1, tmp2, tmp3; BUILDSTDERR: ^ BUILDSTDERR: liberi-091216/source/eri_sf.c:528:10: warning: unused variable 'tmp0' [-Wunused-variable] BUILDSTDERR: double tmp0, tmp1, tmp2, tmp3; BUILDSTDERR: ^ BUILDSTDERR: liberi-091216/source/eri_sf.c: At top level: BUILDSTDERR: liberi-091216/source/eri_sf.c:114:13: warning: 'ERI_RCSH_Coeff_Inverse' defined but not used [-Wunused-function] BUILDSTDERR: static void ERI_RCSH_Coeff_Inverse(int m, double c[2], double d[2]) 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:632:11: warning: 'ndalp' may be used uninitialized in this function [-Wmaybe-uninitialized] BUILDSTDERR: amax = &alp[ndalp]; BUILDSTDERR: ^ mpicc -O2 -g -pipe -Wall -Wp,-D_FORTIFY_SOURCE=2 -fexceptions -fstack-protector-strong --param=ssp-buffer-size=4 -grecord-gcc-switches -m64 -mtune=generic -fopenmp -I./liberi-091216/source -g -c -o liberi-091216/source/eri_interpolate.o liberi-091216/source/eri_interpolate.c BUILDSTDERR: liberi-091216/source/eri_ll.c: In function 'ERI_LL_Alpha_d': BUILDSTDERR: liberi-091216/source/eri_ll.c:798:14: warning: 'ndalp' may be used uninitialized in this function [-Wmaybe-uninitialized] BUILDSTDERR: amax = &alp[ndalp]; BUILDSTDERR: ^ BUILDSTDERR: liberi-091216/source/eri_interpolate.c: In function 'extrapolate': BUILDSTDERR: liberi-091216/source/eri_interpolate.c:297:10: warning: variable 'c' set but not used [-Wunused-but-set-variable] BUILDSTDERR: double c; BUILDSTDERR: ^ BUILDSTDERR: liberi-091216/source/eri_ll.c: In function 'ERI_LL_Overlap': BUILDSTDERR: liberi-091216/source/eri_ll.c:1071:11: warning: 'ndalp' may be used uninitialized in this function [-Wmaybe-uninitialized] BUILDSTDERR: amax1 = &a1[ndalp]; BUILDSTDERR: ^ BUILDSTDERR: liberi-091216/source/eri_ll.c:1073:11: warning: 'ndp' may be used uninitialized in this function [-Wmaybe-uninitialized] BUILDSTDERR: pmax = &p[ndp]; BUILDSTDERR: ^ mpicc -O2 -g -pipe -Wall -Wp,-D_FORTIFY_SOURCE=2 -fexceptions -fstack-protector-strong --param=ssp-buffer-size=4 -grecord-gcc-switches -m64 -mtune=generic -fopenmp -I./liberi-091216/source -g -c -o liberi-091216/source/eri_gtbl.o liberi-091216/source/eri_gtbl.c BUILDSTDERR: liberi-091216/source/eri_ll.c: In function 'ERI_LL_Overlap_d': BUILDSTDERR: liberi-091216/source/eri_ll.c:1220:15: warning: 'ndalp' may be used uninitialized in this function [-Wmaybe-uninitialized] BUILDSTDERR: amax1 = &a1[ndalp]; BUILDSTDERR: ^ BUILDSTDERR: liberi-091216/source/eri_ll.c:1231:3: warning: 'ndp' may be used uninitialized in this function [-Wmaybe-uninitialized] BUILDSTDERR: for (j=0; jM; 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 -Wp,-D_FORTIFY_SOURCE=2 -fexceptions -fstack-protector-strong --param=ssp-buffer-size=4 -grecord-gcc-switches -m64 -mtune=generic -fopenmp -I./liberi-091216/source -g -c -o liberi-091216/source/sbt/log/eri_logfsbt.o liberi-091216/source/sbt/log/eri_logfsbt.c mpicc -O2 -g -pipe -Wall -Wp,-D_FORTIFY_SOURCE=2 -fexceptions -fstack-protector-strong --param=ssp-buffer-size=4 -grecord-gcc-switches -m64 -mtune=generic -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 -Wp,-D_FORTIFY_SOURCE=2 -fexceptions -fstack-protector-strong --param=ssp-buffer-size=4 -grecord-gcc-switches -m64 -mtune=generic -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: liberi-091216/source/sbt/linear/eri_linfsbt.c: At top level: BUILDSTDERR: liberi-091216/source/sbt/linear/eri_linfsbt.c:83:19: warning: 'S0_asymptotic' defined but not used [-Wunused-function] BUILDSTDERR: ERI_INLINE double S0_asymptotic( 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:2699:5: warning: suggest parentheses around assignment used as truth value [-Wparentheses] BUILDSTDERR: if (fp=input_find("FermiEps || (cal_partial_charge && (FermiEpsFermiEps || (cal_partial_charge && (FermiEps= 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:1127:13: 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 -Wp,-D_FORTIFY_SOURCE=2 -fexceptions -fstack-protector-strong --param=ssp-buffer-size=4 -grecord-gcc-switches -m64 -mtune=generic -fopenmp -I./liberi-091216/source -g -c -o exx.o exx.c BUILDSTDERR: exx.c: In function 'EXX_New': BUILDSTDERR: exx.c:161:19: warning: 'nshell_ep' may be used uninitialized in this function [-Wmaybe-uninitialized] BUILDSTDERR: self->nshell_ep = nshell_ep; BUILDSTDERR: ^ BUILDSTDERR: exx.c:136:7: 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: ^ mpicc -O2 -g -pipe -Wall -Wp,-D_FORTIFY_SOURCE=2 -fexceptions -fstack-protector-strong --param=ssp-buffer-size=4 -grecord-gcc-switches -m64 -mtune=generic -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 -Wp,-D_FORTIFY_SOURCE=2 -fexceptions -fstack-protector-strong --param=ssp-buffer-size=4 -grecord-gcc-switches -m64 -mtune=generic -fopenmp -I./liberi-091216/source -g -c -o exx_vector.o exx_vector.c mpicc -O2 -g -pipe -Wall -Wp,-D_FORTIFY_SOURCE=2 -fexceptions -fstack-protector-strong --param=ssp-buffer-size=4 -grecord-gcc-switches -m64 -mtune=generic -fopenmp -I./liberi-091216/source -g -c -o exx_log.o exx_log.c mpicc -O2 -g -pipe -Wall -Wp,-D_FORTIFY_SOURCE=2 -fexceptions -fstack-protector-strong --param=ssp-buffer-size=4 -grecord-gcc-switches -m64 -mtune=generic -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 -Wp,-D_FORTIFY_SOURCE=2 -fexceptions -fstack-protector-strong --param=ssp-buffer-size=4 -grecord-gcc-switches -m64 -mtune=generic -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 -Wp,-D_FORTIFY_SOURCE=2 -fexceptions -fstack-protector-strong --param=ssp-buffer-size=4 -grecord-gcc-switches -m64 -mtune=generic -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 -Wp,-D_FORTIFY_SOURCE=2 -fexceptions -fstack-protector-strong --param=ssp-buffer-size=4 -grecord-gcc-switches -m64 -mtune=generic -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 -Wp,-D_FORTIFY_SOURCE=2 -fexceptions -fstack-protector-strong --param=ssp-buffer-size=4 -grecord-gcc-switches -m64 -mtune=generic -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:10:0: BUILDSTDERR: exx_interface_openmx.c: At top level: 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:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] BUILDSTDERR: static int NfundamentalNum=4; BUILDSTDERR: ^ 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: In file included from exx_interface_openmx.c:10:0: BUILDSTDERR: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] BUILDSTDERR: static int NBLK=128; BUILDSTDERR: ^ BUILDSTDERR: exx_interface_openmx.c: In function 'EXX_on_OpenMX_Init': BUILDSTDERR: exx_interface_openmx.c:256:18: 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: exx_interface_openmx.c:256:18: warning: 'system_type' may be used uninitialized in this function [-Wmaybe-uninitialized] mpicc -O2 -g -pipe -Wall -Wp,-D_FORTIFY_SOURCE=2 -fexceptions -fstack-protector-strong --param=ssp-buffer-size=4 -grecord-gcc-switches -m64 -mtune=generic -fopenmp -I./liberi-091216/source -g -c -o exx_debug.o exx_debug.c mpicc -O2 -g -pipe -Wall -Wp,-D_FORTIFY_SOURCE=2 -fexceptions -fstack-protector-strong --param=ssp-buffer-size=4 -grecord-gcc-switches -m64 -mtune=generic -fopenmp -I./liberi-091216/source -g -c -o exx_xc.o exx_xc.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:4:0: BUILDSTDERR: exx_debug.c: At top level: 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:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] BUILDSTDERR: static int NfundamentalNum=4; BUILDSTDERR: ^ 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: In file included from exx_debug.c:4:0: 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:11:0: 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:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] BUILDSTDERR: static int NfundamentalNum=4; BUILDSTDERR: ^ 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: In file included from exx_xc.c:11:0: BUILDSTDERR: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] BUILDSTDERR: static int NBLK=128; BUILDSTDERR: ^ mpicc -O2 -g -pipe -Wall -Wp,-D_FORTIFY_SOURCE=2 -fexceptions -fstack-protector-strong --param=ssp-buffer-size=4 -grecord-gcc-switches -m64 -mtune=generic -fopenmp -I./liberi-091216/source -g -c -o exx_rhox.o exx_rhox.c 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: ^ 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:7:0: BUILDSTDERR: exx_rhox.c: At top level: 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:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] BUILDSTDERR: static int NfundamentalNum=4; BUILDSTDERR: ^ 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: In file included from exx_rhox.c:7:0: BUILDSTDERR: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] BUILDSTDERR: static int NBLK=128; BUILDSTDERR: ^ BUILDSTDERR: exx_rhox.c: In function 'EXX_Input_DM': BUILDSTDERR: exx_rhox.c:163:16: 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:164:16: 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: ^ mpicc -O2 -g -pipe -Wall -Wp,-D_FORTIFY_SOURCE=2 -fexceptions -fstack-protector-strong --param=ssp-buffer-size=4 -grecord-gcc-switches -m64 -mtune=generic -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:133:5: warning: passing argument 5 of 'ERI_LL_Overlap_d' from incompatible pointer type [enabled by default] BUILDSTDERR: ERI_LL_Overlap_d(solver, p, dp, alp1, dalp1, alp2, dalp2, cx); BUILDSTDERR: ^ BUILDSTDERR: In file included from liberi-091216/source/eri.c:14:0: BUILDSTDERR: liberi-091216/source/eri.h:527:6: note: expected 'const double **' but argument is of type 'double **' BUILDSTDERR: void ERI_LL_Overlap_d( BUILDSTDERR: ^ BUILDSTDERR: liberi-091216/source/eri.c:133:5: warning: passing argument 7 of 'ERI_LL_Overlap_d' from incompatible pointer type [enabled by default] BUILDSTDERR: ERI_LL_Overlap_d(solver, p, dp, alp1, dalp1, alp2, dalp2, cx); BUILDSTDERR: ^ BUILDSTDERR: In file included from liberi-091216/source/eri.c:14:0: BUILDSTDERR: liberi-091216/source/eri.h:527:6: note: expected 'const double **' but argument is of type 'double **' BUILDSTDERR: void ERI_LL_Overlap_d( 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:229:23: warning: passing argument 3 of 'ERI_Integral_GL_d' from incompatible pointer type [enabled by default] BUILDSTDERR: R[0], R[1], R[2], cx12, cx34, 1e-10, scr, lmax_gl); BUILDSTDERR: ^ BUILDSTDERR: In file included from liberi-091216/source/eri.c:14:0: BUILDSTDERR: liberi-091216/source/eri.h:571:6: note: expected 'double (*)[3][2]' but argument is of type 'double *' BUILDSTDERR: void ERI_Integral_GL_d( BUILDSTDERR: ^ BUILDSTDERR: liberi-091216/source/eri.c:229:23: warning: passing argument 6 of 'ERI_Integral_GL_d' from incompatible pointer type [enabled by default] BUILDSTDERR: R[0], R[1], R[2], cx12, cx34, 1e-10, scr, lmax_gl); BUILDSTDERR: ^ BUILDSTDERR: In file included from liberi-091216/source/eri.c:14:0: BUILDSTDERR: liberi-091216/source/eri.h:571:6: note: expected 'const double **' but argument is of type 'double **' BUILDSTDERR: void ERI_Integral_GL_d( BUILDSTDERR: ^ BUILDSTDERR: liberi-091216/source/eri.c:229:23: warning: passing argument 7 of 'ERI_Integral_GL_d' from incompatible pointer type [enabled by default] BUILDSTDERR: R[0], R[1], R[2], cx12, cx34, 1e-10, scr, lmax_gl); BUILDSTDERR: ^ BUILDSTDERR: In file included from liberi-091216/source/eri.c:14:0: BUILDSTDERR: liberi-091216/source/eri.h:571:6: note: expected 'const double **' but argument is of type 'double **' BUILDSTDERR: void ERI_Integral_GL_d( 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: liberi-091216/source/eri.c: 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 -Wp,-D_FORTIFY_SOURCE=2 -fexceptions -fstack-protector-strong --param=ssp-buffer-size=4 -grecord-gcc-switches -m64 -mtune=generic -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: ^ mpicc -O2 -g -pipe -Wall -Wp,-D_FORTIFY_SOURCE=2 -fexceptions -fstack-protector-strong --param=ssp-buffer-size=4 -grecord-gcc-switches -m64 -mtune=generic -fopenmp -I./liberi-091216/source -g -c -o liberi-091216/source/eri_sf.o liberi-091216/source/eri_sf.c BUILDSTDERR: liberi-091216/source/eri_sf.c: In function 'sph_bessel_drec': BUILDSTDERR: liberi-091216/source/eri_sf.c:214:39: warning: variable 'ix2' set but not used [-Wunused-but-set-variable] BUILDSTDERR: double j0, j1, sf, tmp, si, co, ix, ix2, tsb[1024], huge; BUILDSTDERR: ^ BUILDSTDERR: liberi-091216/source/eri_sf.c: In function 'ERI_Gaunt': BUILDSTDERR: liberi-091216/source/eri_sf.c:529:10: warning: unused variable 'result' [-Wunused-variable] BUILDSTDERR: double result, cg1, cg2; BUILDSTDERR: ^ BUILDSTDERR: liberi-091216/source/eri_sf.c:528:28: warning: unused variable 'tmp3' [-Wunused-variable] BUILDSTDERR: double tmp0, tmp1, tmp2, tmp3; BUILDSTDERR: ^ BUILDSTDERR: liberi-091216/source/eri_sf.c:528:22: warning: unused variable 'tmp2' [-Wunused-variable] BUILDSTDERR: double tmp0, tmp1, tmp2, tmp3; BUILDSTDERR: ^ BUILDSTDERR: liberi-091216/source/eri_sf.c:528:16: warning: unused variable 'tmp1' [-Wunused-variable] BUILDSTDERR: double tmp0, tmp1, tmp2, tmp3; BUILDSTDERR: ^ BUILDSTDERR: liberi-091216/source/eri_sf.c:528:10: warning: unused variable 'tmp0' [-Wunused-variable] BUILDSTDERR: double tmp0, tmp1, tmp2, tmp3; BUILDSTDERR: ^ BUILDSTDERR: liberi-091216/source/eri_sf.c: At top level: BUILDSTDERR: liberi-091216/source/eri_sf.c:114:13: warning: 'ERI_RCSH_Coeff_Inverse' defined but not used [-Wunused-function] BUILDSTDERR: static void ERI_RCSH_Coeff_Inverse(int m, double c[2], double d[2]) 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:632:11: warning: 'ndalp' may be used uninitialized in this function [-Wmaybe-uninitialized] BUILDSTDERR: amax = &alp[ndalp]; BUILDSTDERR: ^ mpicc -O2 -g -pipe -Wall -Wp,-D_FORTIFY_SOURCE=2 -fexceptions -fstack-protector-strong --param=ssp-buffer-size=4 -grecord-gcc-switches -m64 -mtune=generic -fopenmp -I./liberi-091216/source -g -c -o liberi-091216/source/eri_interpolate.o liberi-091216/source/eri_interpolate.c BUILDSTDERR: liberi-091216/source/eri_interpolate.c: In function 'extrapolate': BUILDSTDERR: liberi-091216/source/eri_interpolate.c:297:10: warning: variable 'c' set but not used [-Wunused-but-set-variable] BUILDSTDERR: double c; BUILDSTDERR: ^ BUILDSTDERR: liberi-091216/source/eri_ll.c: In function 'ERI_LL_Alpha_d': BUILDSTDERR: liberi-091216/source/eri_ll.c:798:14: 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_Overlap': BUILDSTDERR: liberi-091216/source/eri_ll.c:1071:11: warning: 'ndalp' may be used uninitialized in this function [-Wmaybe-uninitialized] BUILDSTDERR: amax1 = &a1[ndalp]; BUILDSTDERR: ^ BUILDSTDERR: liberi-091216/source/eri_ll.c:1073:11: warning: 'ndp' may be used uninitialized in this function [-Wmaybe-uninitialized] BUILDSTDERR: pmax = &p[ndp]; BUILDSTDERR: ^ mpicc -O2 -g -pipe -Wall -Wp,-D_FORTIFY_SOURCE=2 -fexceptions -fstack-protector-strong --param=ssp-buffer-size=4 -grecord-gcc-switches -m64 -mtune=generic -fopenmp -I./liberi-091216/source -g -c -o liberi-091216/source/eri_gtbl.o liberi-091216/source/eri_gtbl.c BUILDSTDERR: liberi-091216/source/eri_gtbl.c: In function 'gtbl_nmax': BUILDSTDERR: liberi-091216/source/eri_gtbl.c:72:36: warning: unused variable 'j2' [-Wunused-variable] BUILDSTDERR: int l, m, j, l1, m1, j1, l2, m2, j2, lsum, n, jmax; BUILDSTDERR: ^ BUILDSTDERR: liberi-091216/source/eri_gtbl.c:72:24: warning: unused variable 'j1' [-Wunused-variable] BUILDSTDERR: int l, m, j, l1, m1, j1, l2, m2, j2, lsum, n, jmax; BUILDSTDERR: ^ BUILDSTDERR: liberi-091216/source/eri_ll.c: In function 'ERI_LL_Overlap_d': BUILDSTDERR: liberi-091216/source/eri_ll.c:1220:15: warning: 'ndalp' may be used uninitialized in this function [-Wmaybe-uninitialized] BUILDSTDERR: amax1 = &a1[ndalp]; BUILDSTDERR: ^ BUILDSTDERR: liberi-091216/source/eri_ll.c:1231:3: warning: 'ndp' may be used uninitialized in this function [-Wmaybe-uninitialized] BUILDSTDERR: for (j=0; jM; 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: ^ BUILDSTDERR: liberi-091216/source/eri_ll.c: In function 'ERI_Integral_GL_d': BUILDSTDERR: liberi-091216/source/eri_ll.c:1938:11: warning: 'ndglf' may be used uninitialized in this function [-Wmaybe-uninitialized] BUILDSTDERR: fmax1 = &F1[ndglf]; BUILDSTDERR: ^ mpicc -O2 -g -pipe -Wall -Wp,-D_FORTIFY_SOURCE=2 -fexceptions -fstack-protector-strong --param=ssp-buffer-size=4 -grecord-gcc-switches -m64 -mtune=generic -fopenmp -I./liberi-091216/source -g -c -o liberi-091216/source/sbt/log/eri_logfsbt.o liberi-091216/source/sbt/log/eri_logfsbt.c mpicc -O2 -g -pipe -Wall -Wp,-D_FORTIFY_SOURCE=2 -fexceptions -fstack-protector-strong --param=ssp-buffer-size=4 -grecord-gcc-switches -m64 -mtune=generic -fopenmp -I./liberi-091216/source -g -c -o liberi-091216/source/sbt/linear/eri_linfsbt.o liberi-091216/source/sbt/linear/eri_linfsbt.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: liberi-091216/source/sbt/linear/eri_linfsbt.c: At top level: BUILDSTDERR: liberi-091216/source/sbt/linear/eri_linfsbt.c:83:19: warning: 'S0_asymptotic' defined but not used [-Wunused-function] BUILDSTDERR: ERI_INLINE double S0_asymptotic( BUILDSTDERR: ^ mpicc -O2 -g -pipe -Wall -Wp,-D_FORTIFY_SOURCE=2 -fexceptions -fstack-protector-strong --param=ssp-buffer-size=4 -grecord-gcc-switches -m64 -mtune=generic -fopenmp -I./liberi-091216/source -o DosMain.o -c DosMain.c 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:2699:5: 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 = -15.939028795327 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 = 0.000278906364 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 = -15.760906285769 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 = 11.23488 Set_OLP_Kin = 0.58284 Set_Nonlocal = 0.94096 Set_ProExpn_VNA = 1.15781 Set_Hamiltonian = 1.45103 Poisson = 1.20858 diagonalization = 0.01656 Mixing_DM = 0.00203 Force = 1.76337 Total_Energy = 2.76685 Set_Aden_Grid = 0.12636 Set_Orbitals_Grid = 0.19048 Set_Density_Grid = 0.95673 RestartFileDFT = 0.00462 Mulliken_Charge = 0.01991 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 22.218 0 22.218 readfile = 0 8.748 0 8.748 truncation = 0 0.000 0 0.000 MD_pac = 0 0.001 0 0.001 OutData = 0 1.126 0 1.126 DFT = 0 11.235 0 11.235 *** In DFT *** Set_OLP_Kin = 0 0.583 0 0.583 Set_Nonlocal = 0 0.941 0 0.941 Set_ProExpn_VNA = 0 1.158 0 1.158 Set_Hamiltonian = 0 1.451 0 1.451 Poisson = 0 1.209 0 1.209 Diagonalization = 0 0.017 0 0.017 Mixing_DM = 0 0.002 0 0.002 Force = 0 1.763 0 1.763 Total_Energy = 0 2.767 0 2.767 Set_Aden_Grid = 0 0.126 0 0.126 Set_Orbitals_Grid = 0 0.190 0 0.190 Set_Density_Grid = 0 0.957 0 0.957 RestartFileDFT = 0 0.005 0 0.005 Mulliken_Charge = 0 0.020 0 0.020 FFT(2D)_Density = 0 0.000 0 0.000 Others = 0 0.047 0 0.047 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 = -107.726799575835 dUele = 19.673435545956 NormRD = 3.683552051030 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 = -108.342196986097 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 = 11.689143847858 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 = -127.641735312219 dUele = 7.610394478263 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 = -142.115662010512 dUele = 14.473926698293 NormRD = 0.042899586436 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 = -143.865185171716 dUele = 1.749523161204 NormRD = 0.037412018008 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 = -143.926629092462 dUele = 0.061443920747 NormRD = 0.036835161517 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 = -144.247970258807 dUele = 0.321341166344 NormRD = 0.014791948394 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 = -144.303190840028 dUele = 0.055220581221 NormRD = 0.008385292742 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 = -144.319869260406 dUele = 0.016678420378 NormRD = 0.004868411842 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 = -144.321730687451 dUele = 0.001861427045 NormRD = 0.001934047879 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 = -144.322066339204 dUele = 0.000335651753 NormRD = 0.000515124482 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 = -144.322357008426 dUele = 0.000290669222 NormRD = 0.000325732538 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 = -144.322620306567 dUele = 0.000263298140 NormRD = 0.000141748172 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 = -144.322712598286 dUele = 0.000092291720 NormRD = 0.000062670570 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 = -144.322732332140 dUele = 0.000019733853 NormRD = 0.000007285185 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 = -144.322752341793 dUele = 0.000020009653 NormRD = 0.000008914837 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 = -144.322755047082 dUele = 0.000002705289 NormRD = 0.000004656763 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 = -144.322755269289 dUele = 0.000000222207 NormRD = 0.000000890571 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 = -144.322755207567 dUele = 0.000000061722 NormRD = 0.000000389458 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 = -144.322755142203 dUele = 0.000000065364 NormRD = 0.000000210595 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 = -144.322755096204 dUele = 0.000000045999 NormRD = 0.000000059680 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 = -144.322755077469 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 = -144.322755065230 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 = -144.322755062616 dUele = 0.000000002614 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 = 0.000000000411 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 = 219.148217549972 UH0 = -2843.055056298982 UH1 = 4.224145799981 Una = -152.295155346218 Unl = -22.485311765416 Uxc0 = -54.793347615047 Uxc1 = -54.793347615047 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 = 171.37572 Set_OLP_Kin = 7.87778 Set_Nonlocal = 22.69544 Set_ProExpn_VNA = 17.36561 Set_Hamiltonian = 9.34930 Poisson = 0.89975 diagonalization = 49.33982 Mixing_DM = 8.77878 Force = 7.73061 Total_Energy = 35.60335 Set_Aden_Grid = 0.45122 Set_Orbitals_Grid = 0.63710 Set_Density_Grid = 7.98937 RestartFileDFT = 0.01585 Mulliken_Charge = 0.02255 FFT(2D)_Density = 1.11241 ******************************************************* 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 = 0 180.732 0 180.732 readfile = 0 4.778 0 4.778 truncation = 0 0.000 0 0.000 MD_pac = 0 0.001 0 0.001 OutData = 0 1.076 0 1.076 DFT = 0 171.376 0 171.376 *** In DFT *** Set_OLP_Kin = 0 7.878 0 7.878 Set_Nonlocal = 0 22.695 0 22.695 Set_ProExpn_VNA = 0 17.366 0 17.366 Set_Hamiltonian = 0 9.349 0 9.349 Poisson = 0 0.900 0 0.900 Diagonalization = 0 49.340 0 49.340 Mixing_DM = 0 8.779 0 8.779 Force = 0 7.731 0 7.731 Total_Energy = 0 35.603 0 35.603 Set_Aden_Grid = 0 0.451 0 0.451 Set_Orbitals_Grid = 0 0.637 0 0.637 Set_Density_Grid = 0 7.989 0 7.989 RestartFileDFT = 0 0.016 0 0.016 Mulliken_Charge = 0 0.023 0 0.023 FFT(2D)_Density = 0 1.112 0 1.112 Others = 0 1.507 0 1.507 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 = 0.511609255143 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 = 0.317116286413 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 = 0.000051984345 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 = -4.888774880843 dUele = 0.000000676719 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 = 0.000000197377 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 = 0.000000000099 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 = 0.105307929771 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 = -4.863419598390 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 = 0.057325150741 NormRD = 0.171392596421 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 = 16.34492 Set_OLP_Kin = 0.07954 Set_Nonlocal = 0.06685 Set_ProExpn_VNA = 0.11617 Set_Hamiltonian = 12.58447 Poisson = 2.03105 diagonalization = 0.02871 Mixing_DM = 0.00323 Force = 0.19198 Total_Energy = 0.24766 Set_Aden_Grid = 0.02539 Set_Orbitals_Grid = 0.11863 Set_Density_Grid = 0.77385 RestartFileDFT = 0.00507 Mulliken_Charge = 0.01342 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 = 0.072747660232 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 = 3.33128 Set_OLP_Kin = 0.11751 Set_Nonlocal = 0.06766 Set_ProExpn_VNA = 0.14779 Set_Hamiltonian = 2.00175 Poisson = 0.33842 diagonalization = 0.00464 Mixing_DM = 0.00050 Force = 0.17752 Total_Energy = 0.22361 Set_Aden_Grid = 0.02281 Set_Orbitals_Grid = 0.07582 Set_Density_Grid = 0.13605 RestartFileDFT = 0.00733 Mulliken_Charge = 0.00133 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 = -5.221522391325 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 = 1.257343388942 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 = 0.310111482933 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 = -5.747843238146 dUele = 0.000003602632 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 = -5.747839309143 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 = 0.000003125640 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 = 0.002572977569 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 = -5.728467563598 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 = -5.728499825580 dUele = 0.000000005169 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 = 0.379666058344 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -5.728499825684 dUele = 0.000000000104 NormRD = 0.000000000035 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 = -5.709634400512 dUele = 0.018865425172 NormRD = 0.003296564378 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 = -5.711414254413 dUele = 0.001779853901 NormRD = 0.005567110021 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= 0.105216382801 Uele = -5.711397748029 dUele = 0.000016506384 NormRD = 0.005540591332 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= 0.140370899163 Uele = -5.709670591799 dUele = 0.001727156230 NormRD = 0.002772733574 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= 0.160336956424 Uele = -5.708530132653 dUele = 0.001140459145 NormRD = 0.000978447391 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= 0.160336956424 Uele = -5.708111374524 dUele = 0.000418758130 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= 0.160336956424 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= 0.160336956424 Uele = -5.708262492147 dUele = 0.000237496634 NormRD = 0.000305283511 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= 0.160336956424 Uele = -5.708068554444 dUele = 0.000193937703 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= 0.160336956424 Uele = -5.708068204805 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= 0.160336956424 Uele = -5.708068208833 dUele = 0.000000004028 NormRD = 0.000000000563 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 = -5.708068209195 dUele = 0.000000000362 NormRD = 0.000000000011 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 = -5.688391470574 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 = -5.689160380932 dUele = 0.000768910358 NormRD = 0.004711838678 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= 0.105500024480 Uele = -5.689146481359 dUele = 0.000013899573 NormRD = 0.004689454525 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= 0.140983962676 Uele = -5.687688038134 dUele = 0.001458443225 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= 0.162994731747 Uele = -5.686728834953 dUele = 0.000959203181 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= 0.162994731747 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= 0.162994731747 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= 0.162994731747 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= 0.162994731747 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= 0.162994731747 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= 0.162994731747 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 = 0.289250081802 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -5.686372181090 dUele = 0.000000000106 NormRD = 0.000000000002 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 = -5.665789855998 dUele = 0.020582325092 NormRD = 0.003310436804 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 = -5.665245025608 dUele = 0.000544830390 NormRD = 0.003571305272 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= 0.106616827196 Uele = -5.665234617113 dUele = 0.000010408496 NormRD = 0.003554517496 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= 0.143133859037 Uele = -5.664130795755 dUele = 0.001103821358 NormRD = 0.001795383382 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= 0.171221105443 Uele = -5.663413552972 dUele = 0.000717242783 NormRD = 0.000727165281 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= 0.171221105443 Uele = -5.663157647848 dUele = 0.000255905124 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= 0.171221105443 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= 0.171221105443 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= 0.171221105443 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= 0.171221105443 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= 0.171221105443 Uele = -5.663201913169 dUele = 0.000000038911 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= 0.171221105443 Uele = -5.663201914299 dUele = 0.000000001131 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 = 0.246211675794 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= 0.114899454815 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= 0.158203938300 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= 0.227436357553 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= 0.227436357553 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= 0.227436357553 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= 0.227436357553 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= 0.227436357553 Uele = -5.638297244661 dUele = 0.000124775005 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= 0.227436357553 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= 0.227436357553 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= 0.227436357553 Uele = -5.638295458332 dUele = 0.000000000534 NormRD = 0.000000000002 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 = -5.638295458332 Ukin = 14.346850552718 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 = 13.58981 Set_OLP_Kin = 0.04893 Set_Nonlocal = 0.06291 Set_ProExpn_VNA = 0.11501 Set_Hamiltonian = 10.33829 Poisson = 1.72306 diagonalization = 0.02230 Mixing_DM = 0.00176 Force = 0.18555 Total_Energy = 0.22310 Set_Aden_Grid = 0.02204 Set_Orbitals_Grid = 0.12705 Set_Density_Grid = 0.67934 RestartFileDFT = 0.00558 Mulliken_Charge = 0.00619 FFT(2D)_Density = 0.00000 ******************************************************* MD or geometry opt. at MD = 3 ******************************************************* SD_scaling= 1.259817324989 |Maximum force| (Hartree/Bohr) = 0.026365123008 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 44.476 0 44.476 readfile = 0 10.356 0 10.356 truncation = 0 0.000 0 0.000 MD_pac = 0 0.002 0 0.002 OutData = 0 0.413 0 0.413 DFT = 0 33.266 0 33.266 *** In DFT *** Set_OLP_Kin = 0 0.246 0 0.246 Set_Nonlocal = 0 0.197 0 0.197 Set_ProExpn_VNA = 0 0.379 0 0.379 Set_Hamiltonian = 0 24.925 0 24.925 Poisson = 0 4.093 0 4.093 Diagonalization = 0 0.056 0 0.056 Mixing_DM = 0 0.005 0 0.005 Force = 0 0.555 0 0.555 Total_Energy = 0 0.694 0 0.694 Set_Aden_Grid = 0 0.070 0 0.070 Set_Orbitals_Grid = 0 0.321 0 0.321 Set_Density_Grid = 0 1.589 0 1.589 RestartFileDFT = 0 0.018 0 0.018 Mulliken_Charge = 0 0.021 0 0.021 FFT(2D)_Density = 0 0.000 0 0.000 Others = 0 0.096 0 0.096 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_=0x9f23fe0 src_=0x9f23fe0 len_=160 internal ABORT - process 0 =================================================================================== = BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES = EXIT CODE: 1 = CLEANING UP REMAINING PROCESSES = YOU CAN IGNORE THE BELOW CLEANUP MESSAGES =================================================================================== BUILDSTDERR: real 4m16.258s BUILDSTDERR: user 4m10.046s BUILDSTDERR: sys 0m3.283s + '[' -r runtest.result ']' + cat runtest.result 1 input_example/Benzene.dat Elapsed time(s)= 22.22 diff Utot= 0.000000000000 diff Force= 0.000000000000 2 input_example/C60.dat Elapsed time(s)= 180.73 diff Utot= 0.000000000010 diff Force= 0.000000000002 3 input_example/CO.dat Elapsed time(s)= 44.48 diff Utot= 0.000000000000 diff Force= 0.000000000012 + popd ~/build/BUILD/openmx3.8 + module unload mpi/mpich-x86_64 BUILDSTDERR: ++ /usr/share/lmod/lmod/libexec/lmod bash unload mpi/mpich-x86_64 + eval 'LMOD_DEFAULT_MODULEPATH="/etc/modulefiles:/usr/share/modulefiles:/usr/share/modulefiles/Linux:/usr/share/modulefiles/Core:/usr/share/lmod/lmod/modulefiles/Core";' export 'LMOD_DEFAULT_MODULEPATH;' 'MODULEPATH="/etc/modulefiles:/usr/share/modulefiles:/usr/share/modulefiles/Linux:/usr/share/modulefiles/Core:/usr/share/lmod/lmod/modulefiles/Core";' export 'MODULEPATH;' unset 'LD_LIBRARY_PATH;' 'LMOD_DEFAULT_MODULEPATH="/etc/modulefiles:/usr/share/modulefiles:/usr/share/modulefiles/Linux:/usr/share/modulefiles/Core:/usr/share/lmod/lmod/modulefiles/Core";' export 'LMOD_DEFAULT_MODULEPATH;' unset 'LOADEDMODULES;' '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_PYTHON_SITEARCH;' unset 'MPI_SUFFIX;' unset 'MPI_SYSCONFIG;' 'PATH="/usr/bin:/bin:/usr/sbin:/sbin:/usr/local/sbin:/builddir/.local/bin:/builddir/bin";' export 'PATH;' 'PKG_CONFIG_PATH=":/usr/lib64/pkgconfig:/usr/share/pkgconfig";' export 'PKG_CONFIG_PATH;' unset 'PYTHONPATH;' unset '_LMFILES_;' '_ModuleTable001_="X01vZHVsZVRhYmxlXz17WyJhY3RpdmVTaXplIl09MCxiYXNlTXBhdGhBPXsiL2V0Yy9tb2R1bGVmaWxlcyIsIi91c3Ivc2hhcmUvbW9kdWxlZmlsZXMiLCIvdXNyL3NoYXJlL21vZHVsZWZpbGVzL0xpbnV4IiwiL3Vzci9zaGFyZS9tb2R1bGVmaWxlcy9Db3JlIiwiL3Vzci9zaGFyZS9sbW9kL2xtb2QvbW9kdWxlZmlsZXMvQ29yZSIsfSxbImNfcmVidWlsZFRpbWUiXT1mYWxzZSxbImNfc2hvcnRUaW1lIl09ZmFsc2UsZmFtaWx5PXt9LGluYWN0aXZlPXt9LG1UPXt9LG1wYXRoQT17Ii9ldGMvbW9kdWxlZmlsZXMiLCIvdXNyL3NoYXJlL21vZHVsZWZpbGVzIiwiL3Vzci9zaGFyZS9tb2R1bGVmaWxlcy9MaW51eCIsIi91c3Ivc2hhcmUvbW9kdWxlZmlsZXMvQ29yZSIsIi91c3Iv";' export '_ModuleTable001_;' '_ModuleTable002_="c2hhcmUvbG1vZC9sbW9kL21vZHVsZWZpbGVzL0NvcmUiLH0sWyJzeXN0ZW1CYXNlTVBBVEgiXT0iL2V0Yy9tb2R1bGVmaWxlczovdXNyL3NoYXJlL21vZHVsZWZpbGVzOi91c3Ivc2hhcmUvbW9kdWxlZmlsZXMvTGludXg6L3Vzci9zaGFyZS9tb2R1bGVmaWxlcy9Db3JlOi91c3Ivc2hhcmUvbG1vZC9sbW9kL21vZHVsZWZpbGVzL0NvcmUiLFsidmVyc2lvbiJdPTIsfQ==";' export '_ModuleTable002_;' '_ModuleTable_Sz_="2";' export '_ModuleTable_Sz_;' BUILDSTDERR: ++ LMOD_DEFAULT_MODULEPATH=/etc/modulefiles:/usr/share/modulefiles:/usr/share/modulefiles/Linux:/usr/share/modulefiles/Core:/usr/share/lmod/lmod/modulefiles/Core BUILDSTDERR: ++ export LMOD_DEFAULT_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: ++ unset LD_LIBRARY_PATH BUILDSTDERR: ++ LMOD_DEFAULT_MODULEPATH=/etc/modulefiles:/usr/share/modulefiles:/usr/share/modulefiles/Linux:/usr/share/modulefiles/Core:/usr/share/lmod/lmod/modulefiles/Core BUILDSTDERR: ++ export LMOD_DEFAULT_MODULEPATH BUILDSTDERR: ++ unset LOADEDMODULES 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_PYTHON_SITEARCH BUILDSTDERR: ++ unset MPI_SUFFIX BUILDSTDERR: ++ unset MPI_SYSCONFIG BUILDSTDERR: ++ PATH=/usr/bin:/bin:/usr/sbin:/sbin:/usr/local/sbin:/builddir/.local/bin:/builddir/bin BUILDSTDERR: ++ export PATH BUILDSTDERR: ++ PKG_CONFIG_PATH=:/usr/lib64/pkgconfig:/usr/share/pkgconfig BUILDSTDERR: ++ export PKG_CONFIG_PATH BUILDSTDERR: ++ unset PYTHONPATH BUILDSTDERR: ++ unset _LMFILES_ BUILDSTDERR: ++ _ModuleTable001_=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 BUILDSTDERR: ++ export _ModuleTable001_ BUILDSTDERR: ++ _ModuleTable002_=c2hhcmUvbG1vZC9sbW9kL21vZHVsZWZpbGVzL0NvcmUiLH0sWyJzeXN0ZW1CYXNlTVBBVEgiXT0iL2V0Yy9tb2R1bGVmaWxlczovdXNyL3NoYXJlL21vZHVsZWZpbGVzOi91c3Ivc2hhcmUvbW9kdWxlZmlsZXMvTGludXg6L3Vzci9zaGFyZS9tb2R1bGVmaWxlcy9Db3JlOi91c3Ivc2hhcmUvbG1vZC9sbW9kL21vZHVsZWZpbGVzL0NvcmUiLFsidmVyc2lvbiJdPTIsfQ== BUILDSTDERR: ++ export _ModuleTable002_ BUILDSTDERR: ++ _ModuleTable_Sz_=2 BUILDSTDERR: ++ export _ModuleTable_Sz_ + '[' 0 = 0 ']' BUILDSTDERR: ++ : -s sh + eval + for mpi in mpich openmpi + module load mpi/openmpi-x86_64 BUILDSTDERR: ++ /usr/share/lmod/lmod/libexec/lmod bash load mpi/openmpi-x86_64 + eval 'LMOD_DEFAULT_MODULEPATH="/etc/modulefiles:/usr/share/modulefiles:/usr/share/modulefiles/Linux:/usr/share/modulefiles/Core:/usr/share/lmod/lmod/modulefiles/Core";' export 'LMOD_DEFAULT_MODULEPATH;' 'MODULEPATH="/etc/modulefiles:/usr/share/modulefiles:/usr/share/modulefiles/Linux:/usr/share/modulefiles/Core:/usr/share/lmod/lmod/modulefiles/Core";' export 'MODULEPATH;' 'LD_LIBRARY_PATH="/usr/lib64/openmpi/lib";' export 'LD_LIBRARY_PATH;' 'LMOD_DEFAULT_MODULEPATH="/etc/modulefiles:/usr/share/modulefiles:/usr/share/modulefiles/Linux:/usr/share/modulefiles/Core:/usr/share/lmod/lmod/modulefiles/Core";' export 'LMOD_DEFAULT_MODULEPATH;' 'LOADEDMODULES="mpi/openmpi-x86_64";' export 'LOADEDMODULES;' 'MANPATH="/usr/share/man/openmpi-x86_64:/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/lib64/openmpi/bin";' export 'MPI_BIN;' 'MPI_COMPILER="openmpi-x86_64";' export 'MPI_COMPILER;' 'MPI_FORTRAN_MOD_DIR="/usr/lib64/gfortran/modules/openmpi";' export 'MPI_FORTRAN_MOD_DIR;' 'MPI_HOME="/usr/lib64/openmpi";' export 'MPI_HOME;' 'MPI_INCLUDE="/usr/include/openmpi-x86_64";' export 'MPI_INCLUDE;' 'MPI_LIB="/usr/lib64/openmpi/lib";' export 'MPI_LIB;' 'MPI_MAN="/usr/share/man/openmpi-x86_64";' export 'MPI_MAN;' 'MPI_PYTHON2_SITEARCH="/usr/lib64/python2.7/site-packages/openmpi";' export 'MPI_PYTHON2_SITEARCH;' 'MPI_PYTHON3_SITEARCH="/usr/lib64/python3.4/site-packages/openmpi";' export 'MPI_PYTHON3_SITEARCH;' 'MPI_PYTHON_SITEARCH="/usr/lib64/python2.7/site-packages/openmpi";' export 'MPI_PYTHON_SITEARCH;' 'MPI_SUFFIX="_openmpi";' export 'MPI_SUFFIX;' 'MPI_SYSCONFIG="/etc/openmpi-x86_64";' export 'MPI_SYSCONFIG;' 'PATH="/usr/lib64/openmpi/bin:/usr/bin:/bin:/usr/sbin:/sbin:/usr/local/sbin:/builddir/.local/bin:/builddir/bin";' export 'PATH;' 'PKG_CONFIG_PATH="/usr/lib64/openmpi/lib/pkgconfig::/usr/lib64/pkgconfig:/usr/share/pkgconfig";' export 'PKG_CONFIG_PATH;' '_LMFILES_="/usr/share/modulefiles/mpi/openmpi-x86_64";' export '_LMFILES_;' '_ModuleTable001_="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";' export '_ModuleTable001_;' '_ModuleTable002_="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";' export '_ModuleTable002_;' '_ModuleTable_Sz_="2";' export '_ModuleTable_Sz_;' BUILDSTDERR: ++ LMOD_DEFAULT_MODULEPATH=/etc/modulefiles:/usr/share/modulefiles:/usr/share/modulefiles/Linux:/usr/share/modulefiles/Core:/usr/share/lmod/lmod/modulefiles/Core BUILDSTDERR: ++ export LMOD_DEFAULT_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: ++ LD_LIBRARY_PATH=/usr/lib64/openmpi/lib BUILDSTDERR: ++ export LD_LIBRARY_PATH BUILDSTDERR: ++ LMOD_DEFAULT_MODULEPATH=/etc/modulefiles:/usr/share/modulefiles:/usr/share/modulefiles/Linux:/usr/share/modulefiles/Core:/usr/share/lmod/lmod/modulefiles/Core BUILDSTDERR: ++ export LMOD_DEFAULT_MODULEPATH BUILDSTDERR: ++ LOADEDMODULES=mpi/openmpi-x86_64 BUILDSTDERR: ++ export LOADEDMODULES BUILDSTDERR: ++ MANPATH=/usr/share/man/openmpi-x86_64:/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/lib64/openmpi/bin BUILDSTDERR: ++ export MPI_BIN BUILDSTDERR: ++ MPI_COMPILER=openmpi-x86_64 BUILDSTDERR: ++ export MPI_COMPILER BUILDSTDERR: ++ MPI_FORTRAN_MOD_DIR=/usr/lib64/gfortran/modules/openmpi BUILDSTDERR: ++ export MPI_FORTRAN_MOD_DIR BUILDSTDERR: ++ MPI_HOME=/usr/lib64/openmpi BUILDSTDERR: ++ export MPI_HOME BUILDSTDERR: ++ MPI_INCLUDE=/usr/include/openmpi-x86_64 BUILDSTDERR: ++ export MPI_INCLUDE BUILDSTDERR: ++ MPI_LIB=/usr/lib64/openmpi/lib BUILDSTDERR: ++ export MPI_LIB BUILDSTDERR: ++ MPI_MAN=/usr/share/man/openmpi-x86_64 BUILDSTDERR: ++ export MPI_MAN BUILDSTDERR: ++ MPI_PYTHON2_SITEARCH=/usr/lib64/python2.7/site-packages/openmpi BUILDSTDERR: ++ export MPI_PYTHON2_SITEARCH BUILDSTDERR: ++ MPI_PYTHON3_SITEARCH=/usr/lib64/python3.4/site-packages/openmpi BUILDSTDERR: ++ export MPI_PYTHON3_SITEARCH BUILDSTDERR: ++ MPI_PYTHON_SITEARCH=/usr/lib64/python2.7/site-packages/openmpi BUILDSTDERR: ++ export MPI_PYTHON_SITEARCH BUILDSTDERR: ++ MPI_SUFFIX=_openmpi BUILDSTDERR: ++ export MPI_SUFFIX BUILDSTDERR: ++ MPI_SYSCONFIG=/etc/openmpi-x86_64 BUILDSTDERR: ++ export MPI_SYSCONFIG BUILDSTDERR: ++ PATH=/usr/lib64/openmpi/bin:/usr/bin:/bin:/usr/sbin:/sbin:/usr/local/sbin:/builddir/.local/bin:/builddir/bin BUILDSTDERR: ++ export PATH BUILDSTDERR: ++ PKG_CONFIG_PATH=/usr/lib64/openmpi/lib/pkgconfig::/usr/lib64/pkgconfig:/usr/share/pkgconfig BUILDSTDERR: ++ export PKG_CONFIG_PATH BUILDSTDERR: ++ _LMFILES_=/usr/share/modulefiles/mpi/openmpi-x86_64 BUILDSTDERR: ++ export _LMFILES_ BUILDSTDERR: ++ _ModuleTable001_=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 BUILDSTDERR: ++ export _ModuleTable001_ BUILDSTDERR: ++ _ModuleTable002_=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 BUILDSTDERR: ++ export _ModuleTable002_ BUILDSTDERR: ++ _ModuleTable_Sz_=2 BUILDSTDERR: ++ export _ModuleTable_Sz_ + '[' 0 = 0 ']' ~/build/BUILD/openmx3.8/openmpi ~/build/BUILD/openmx3.8 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 ./ + tee work.1.log + mpiexec -np 1 ./openmx -runtest -nt 1 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 = -18.453719725611 dUele = 6.172531469724 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 = -18.212665837340 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 = -16.422350905367 dUele = 1.790314931972 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 = -15.762689363079 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 = -15.760835299660 dUele = 0.000278906364 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 = 0.000069733860 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 = -15.760906658714 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 = -15.760906285769 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 = 11.97731 Set_OLP_Kin = 0.56309 Set_Nonlocal = 0.96212 Set_ProExpn_VNA = 1.20433 Set_Hamiltonian = 1.58696 Poisson = 1.25986 diagonalization = 0.02180 Mixing_DM = 0.00589 Force = 2.25035 Total_Energy = 2.71804 Set_Aden_Grid = 0.13459 Set_Orbitals_Grid = 0.20382 Set_Density_Grid = 1.02857 RestartFileDFT = 0.01068 Mulliken_Charge = 0.00245 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 23.216 0 23.216 readfile = 0 8.974 0 8.974 truncation = 0 0.000 0 0.000 MD_pac = 0 0.000 0 0.000 OutData = 0 1.161 0 1.161 DFT = 0 11.977 0 11.977 *** In DFT *** Set_OLP_Kin = 0 0.563 0 0.563 Set_Nonlocal = 0 0.962 0 0.962 Set_ProExpn_VNA = 0 1.204 0 1.204 Set_Hamiltonian = 0 1.587 0 1.587 Poisson = 0 1.260 0 1.260 Diagonalization = 0 0.022 0 0.022 Mixing_DM = 0 0.006 0 0.006 Force = 0 2.250 0 2.250 Total_Energy = 0 2.718 0 2.718 Set_Aden_Grid = 0 0.135 0 0.135 Set_Orbitals_Grid = 0 0.204 0 0.204 Set_Density_Grid = 0 1.029 0 1.029 RestartFileDFT = 0 0.011 0 0.011 Mulliken_Charge = 0 0.002 0 0.002 FFT(2D)_Density = 0 0.000 0 0.000 Others = 0 0.025 0 0.025 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 = -107.726799575835 dUele = 19.673435545956 NormRD = 3.683552051030 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 = -108.342196986097 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 = -120.031340833955 dUele = 11.689143847858 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 = 7.610394478263 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 = -142.115661997316 dUele = 14.473926685098 NormRD = 0.042899585240 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 = -143.865185244198 dUele = 1.749523246882 NormRD = 0.037412010563 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 = -143.926629183778 dUele = 0.061443939580 NormRD = 0.036835166246 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 = -144.247970287097 dUele = 0.321341103319 NormRD = 0.014791941506 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 = -144.303190837133 dUele = 0.055220550036 NormRD = 0.008385286817 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 = -144.319869260291 dUele = 0.016678423158 NormRD = 0.004868411138 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 = -144.321730689931 dUele = 0.001861429641 NormRD = 0.001934048179 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 = -144.322066341272 dUele = 0.000335651341 NormRD = 0.000515124463 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 = -144.322357009558 dUele = 0.000290668285 NormRD = 0.000325732406 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 = -144.322620306925 dUele = 0.000263297367 NormRD = 0.000141748122 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 = -144.322712598357 dUele = 0.000092291432 NormRD = 0.000062670546 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 = -144.322732332156 dUele = 0.000019733799 NormRD = 0.000007285183 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 = -144.322752341789 dUele = 0.000020009633 NormRD = 0.000008914824 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 = -144.322755047080 dUele = 0.000002705290 NormRD = 0.000004656755 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 = -144.322755269284 dUele = 0.000000222204 NormRD = 0.000000890571 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 = -144.322755207563 dUele = 0.000000061720 NormRD = 0.000000389458 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 = -144.322755142200 dUele = 0.000000065363 NormRD = 0.000000210595 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 = -144.322755096202 dUele = 0.000000045998 NormRD = 0.000000059680 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 = -144.322755077467 dUele = 0.000000018735 NormRD = 0.000000019167 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 = -144.322755065226 dUele = 0.000000012242 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 = -144.322755062612 dUele = 0.000000002614 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 = -144.322755062202 dUele = 0.000000000410 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 = -144.322755062202 Ukin = 219.148217549972 UH0 = -2843.055056298982 UH1 = 4.224145799981 Una = -152.295155346217 Unl = -22.485311765417 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 = 171.91500 Set_OLP_Kin = 8.08551 Set_Nonlocal = 22.67129 Set_ProExpn_VNA = 17.26830 Set_Hamiltonian = 9.48527 Poisson = 0.88431 diagonalization = 49.86788 Mixing_DM = 9.54904 Force = 9.01848 Total_Energy = 33.79376 Set_Aden_Grid = 0.46164 Set_Orbitals_Grid = 0.63265 Set_Density_Grid = 8.04212 RestartFileDFT = 0.02025 Mulliken_Charge = 0.00883 FFT(2D)_Density = 1.16129 ******************************************************* 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 = 0 181.570 0 181.570 readfile = 0 4.885 0 4.885 truncation = 0 0.000 0 0.000 MD_pac = 0 0.000 0 0.000 OutData = 0 1.085 0 1.085 DFT = 0 171.915 0 171.915 *** In DFT *** Set_OLP_Kin = 0 8.086 0 8.086 Set_Nonlocal = 0 22.671 0 22.671 Set_ProExpn_VNA = 0 17.268 0 17.268 Set_Hamiltonian = 0 9.485 0 9.485 Poisson = 0 0.884 0 0.884 Diagonalization = 0 49.868 0 49.868 Mixing_DM = 0 9.549 0 9.549 Force = 0 9.018 0 9.018 Total_Energy = 0 33.794 0 33.794 Set_Aden_Grid = 0 0.462 0 0.462 Set_Orbitals_Grid = 0 0.633 0 0.633 Set_Density_Grid = 0 8.042 0 8.042 RestartFileDFT = 0 0.020 0 0.020 Mulliken_Charge = 0 0.009 0 0.009 FFT(2D)_Density = 0 1.161 0 1.161 Others = 0 0.964 0 0.964 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 = 2.450554261103 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 = -5.004845906704 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 = 0.000000321556 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 = 0.080329588939 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 = 0.236397493503 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 = 0.096815151325 NormRD = 0.301229913903 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 = 0.151678458111 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 = 0.018854016512 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 = -4.922216149139 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 = 0.000051984345 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 = -4.888774880843 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 = -4.869490135022 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 = 0.028394293737 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 = -4.863413053809 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 = 0.000006711891 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 = -4.863419598390 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 = 0.057325150741 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= 0.044928402879 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 = -4.815908099529 dUele = 0.024212543561 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 = -4.833172981323 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 = 14.063275510980 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 = 16.23834 Set_OLP_Kin = 0.12741 Set_Nonlocal = 0.06804 Set_ProExpn_VNA = 0.12941 Set_Hamiltonian = 12.48658 Poisson = 1.96226 diagonalization = 0.02900 Mixing_DM = 0.00215 Force = 0.26034 Total_Energy = 0.23998 Set_Aden_Grid = 0.02396 Set_Orbitals_Grid = 0.14424 Set_Density_Grid = 0.73927 RestartFileDFT = 0.00269 Mulliken_Charge = 0.00329 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 = -5.100921065903 dUele = 0.244110719465 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 = -5.171838634021 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 = -5.285908312149 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 = 0.072747660232 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 = -5.308054936161 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 = -5.308404336604 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 = -5.308405651831 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 = -5.308400959155 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 = -5.308401059033 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 = -5.308401059727 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 = -5.308401059727 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 = 3.36216 Set_OLP_Kin = 0.07331 Set_Nonlocal = 0.06610 Set_ProExpn_VNA = 0.13097 Set_Hamiltonian = 2.00773 Poisson = 0.32848 diagonalization = 0.00486 Mixing_DM = 0.00041 Force = 0.25952 Total_Energy = 0.21355 Set_Aden_Grid = 0.02393 Set_Orbitals_Grid = 0.10733 Set_Density_Grid = 0.13508 RestartFileDFT = 0.00555 Mulliken_Charge = 0.00065 FFT(2D)_Density = 0.00000 ******************************************************* MD or geometry opt. at MD = 2 ******************************************************* SD_scaling= 1.259817324989 |Maximum force| (Hartree/Bohr) = 0.109531763438 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= 0.076432770573 Uele = -5.221522391325 dUele = 0.129874616997 NormRD = 1.710268398876 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 = 0.041160002800 NormRD = 1.257343388946 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 = 0.310111482933 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 = 0.203078889951 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 = -5.731585025741 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 = -5.782504421892 dUele = 0.052489870772 NormRD = 0.054714891145 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 = 0.045351736845 NormRD = 0.017179940859 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 = -5.747846840777 dUele = 0.010694155731 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 = -5.747843238144 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 = -5.747839309145 dUele = 0.000003928999 NormRD = 0.000010903228 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 = -5.747836183502 dUele = 0.000003125643 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 = -5.747836203607 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 = 0.426627733649 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -5.747836200639 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 = -5.729697811769 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 = 0.002572977569 NormRD = 0.006216492362 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= 0.105137343416 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= 0.159171310348 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= 0.159171310348 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= 0.159171310348 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= 0.159171310348 Uele = -5.728638594156 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= 0.159171310348 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= 0.159171310348 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= 0.159171310348 Uele = -5.728499825581 dUele = 0.000000005168 NormRD = 0.000000000139 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 = 0.379666058343 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -5.728499825684 dUele = 0.000000000103 NormRD = 0.000000000035 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 = -5.709634400512 dUele = 0.018865425172 NormRD = 0.003296564378 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 = -5.711414254413 dUele = 0.001779853901 NormRD = 0.005567110021 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= 0.105216382798 Uele = -5.711397748029 dUele = 0.000016506384 NormRD = 0.005540591332 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= 0.140370899163 Uele = -5.709670591799 dUele = 0.001727156230 NormRD = 0.002772733574 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= 0.160336956423 Uele = -5.708530132653 dUele = 0.001140459145 NormRD = 0.000978447391 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= 0.160336956423 Uele = -5.708111374523 dUele = 0.000418758130 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= 0.160336956423 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= 0.160336956423 Uele = -5.708262492147 dUele = 0.000237496634 NormRD = 0.000305283511 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= 0.160336956423 Uele = -5.708068554444 dUele = 0.000193937703 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= 0.160336956423 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= 0.160336956423 Uele = -5.708068208829 dUele = 0.000000004025 NormRD = 0.000000000563 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 = 0.333812737217 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -5.708068209195 dUele = 0.000000000365 NormRD = 0.000000000011 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 = -5.688391470573 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 = -5.689160380931 dUele = 0.000768910358 NormRD = 0.004711838677 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= 0.105500024457 Uele = -5.689146481358 dUele = 0.000013899573 NormRD = 0.004689454524 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= 0.140983962665 Uele = -5.687688038134 dUele = 0.001458443224 NormRD = 0.002352628638 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= 0.162994731740 Uele = -5.686728834953 dUele = 0.000959203181 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= 0.162994731740 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= 0.162994731740 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= 0.162994731740 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= 0.162994731740 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= 0.162994731740 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= 0.162994731740 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 = 0.289250081802 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -5.686372181096 dUele = 0.000000000112 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 = -5.665789856004 dUele = 0.020582325092 NormRD = 0.003310436804 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 = -5.665245025605 dUele = 0.000544830398 NormRD = 0.003571305268 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= 0.106616827299 Uele = -5.665234617110 dUele = 0.000010408496 NormRD = 0.003554517491 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= 0.143133859096 Uele = -5.664130795752 dUele = 0.001103821357 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= 0.171221105544 Uele = -5.663413552971 dUele = 0.000717242782 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= 0.171221105544 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= 0.171221105544 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= 0.171221105544 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= 0.171221105544 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= 0.171221105544 Uele = -5.663201874257 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= 0.171221105544 Uele = -5.663201913169 dUele = 0.000000038911 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= 0.171221105544 Uele = -5.663201914297 dUele = 0.000000001128 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 = 0.246211675793 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -5.663201914299 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= 0.001599040932 Uele = -5.639321181795 dUele = 0.002292937224 NormRD = 0.002053457970 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= 0.114899454780 Uele = -5.639312178662 dUele = 0.000009003134 NormRD = 0.002039119052 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= 0.158203938294 Uele = -5.638670534660 dUele = 0.000641644002 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= 0.227436357555 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= 0.227436357555 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= 0.227436357555 Uele = -5.638218744606 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= 0.227436357555 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= 0.227436357555 Uele = -5.638297244661 dUele = 0.000124775005 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= 0.227436357555 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= 0.227436357555 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= 0.227436357555 Uele = -5.638295458353 dUele = 0.000000000555 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 = -5.638295458353 Ukin = 14.346850552719 UH0 = -28.290711366744 UH1 = 0.109180652486 Una = -16.057280549796 Unl = 3.209219921416 Uxc0 = -2.743262361555 Uxc1 = -2.743262361555 Ucore = 10.215684462451 Uhub = 0.000000000000 Ucs = 0.000000000000 Uzs = 0.000000000000 Uzo = 0.000000000000 Uef = 0.000000000000 UvdW = 0.000000000000 Utot = -21.953581050578 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 = 13.20040 Set_OLP_Kin = 0.04911 Set_Nonlocal = 0.06511 Set_ProExpn_VNA = 0.12536 Set_Hamiltonian = 9.96810 Poisson = 1.66100 diagonalization = 0.02413 Mixing_DM = 0.00156 Force = 0.26068 Total_Energy = 0.20973 Set_Aden_Grid = 0.02263 Set_Orbitals_Grid = 0.14452 Set_Density_Grid = 0.64452 RestartFileDFT = 0.00445 Mulliken_Charge = 0.00256 FFT(2D)_Density = 0.00000 ******************************************************* MD or geometry opt. at MD = 3 ******************************************************* SD_scaling= 1.259817324989 |Maximum force| (Hartree/Bohr) = 0.026365123009 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 43.795 0 43.795 readfile = 0 10.173 0 10.173 truncation = 0 0.000 0 0.000 MD_pac = 0 0.001 0 0.001 OutData = 0 0.400 0 0.400 DFT = 0 32.801 0 32.801 *** In DFT *** Set_OLP_Kin = 0 0.250 0 0.250 Set_Nonlocal = 0 0.199 0 0.199 Set_ProExpn_VNA = 0 0.386 0 0.386 Set_Hamiltonian = 0 24.462 0 24.462 Poisson = 0 3.952 0 3.952 Diagonalization = 0 0.058 0 0.058 Mixing_DM = 0 0.004 0 0.004 Force = 0 0.781 0 0.781 Total_Energy = 0 0.663 0 0.663 Set_Aden_Grid = 0 0.071 0 0.071 Set_Orbitals_Grid = 0 0.396 0 0.396 Set_Density_Grid = 0 1.519 0 1.519 RestartFileDFT = 0 0.013 0 0.013 Mulliken_Charge = 0 0.006 0 0.006 FFT(2D)_Density = 0 0.000 0 0.000 Others = 0 0.041 0 0.041 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) 0.000000005 Angles 76.600701365 169.711896384 Total Orbital Moment (muB) 0.000000004 Angles 66.721677232 -88.658940761 Total Moment (muB) 0.000000006 Angles 63.721642809 209.052410047 Mixing_weight= 0.001000000000 Uele = -36.869452198533 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) 0.000000005 Angles 91.864624401 154.646936971 Total Orbital Moment (muB) 0.000000006 Angles 29.265624961 93.407888201 Total Moment (muB) 0.000000008 Angles 54.315983592 133.270938738 Mixing_weight= 0.012073470643 Uele = -36.820798314998 dUele = 0.048653883535 NormRD = 0.957691899658 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) 0.000000005 Angles 128.450959858 73.282480398 Total Orbital Moment (muB) 0.000000004 Angles 145.704844314 88.642055215 Total Moment (muB) 0.000000009 Angles 135.801699333 78.435761246 Mixing_weight= 0.018473518661 Uele = -32.864301593882 dUele = 3.956496721116 NormRD = 0.563692969806 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 17.55) 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) 0.000000006 Angles 128.496163284 74.894686777 Total Orbital Moment (muB) 0.000000005 Angles 171.893417086 85.673352409 Total Moment (muB) 0.000000010 Angles 148.188211270 76.297933182 Mixing_weight= 0.300000000000 Uele = -32.859868694240 dUele = 0.004432899643 NormRD = 0.553443811865 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) 0.000000003 Angles 38.988403254 -81.754963284 Total Orbital Moment (muB) 0.000000020 Angles 57.530893781 89.774488911 Total Moment (muB) 0.000000020 Angles 48.842589018 88.697626532 Mixing_weight= 0.300000000000 Uele = -32.868051838082 dUele = 0.008183143842 NormRD = 0.457934956249 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) 0.000000003 Angles 124.513750917 74.551395508 Total Orbital Moment (muB) 0.000000020 Angles 151.786113403 -89.867479514 Total Moment (muB) 0.000000020 Angles 159.091418890 -85.151922245 Mixing_weight= 0.300000000000 Uele = -32.861463860499 dUele = 0.006587977583 NormRD = 0.378447968883 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 (110.65 -19.46) 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 ( 69.28 160.47) 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) 0.000000003 Angles 98.387395448 12.913834707 Total Orbital Moment (muB) 0.000000389 Angles 41.545811896 90.010853178 Total Moment (muB) 0.000000389 Angles 41.659347042 89.391568490 Mixing_weight= 0.300000000000 Uele = -32.767242055759 dUele = 0.094221804740 NormRD = 0.071512917157 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 (106.00 -14.68) 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 ( 74.56 165.87) 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) 0.000000007 Angles 79.398880516 184.019406701 Total Orbital Moment (muB) 0.000002949 Angles 138.581633352 -89.995870426 Total Moment (muB) 0.000002948 Angles 138.556648580 269.792238708 Mixing_weight= 0.300000000000 Uele = -32.749465707946 dUele = 0.017776347813 NormRD = 0.021638809574 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 (103.87 -12.61) 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 ( 73.40 164.72) 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 96.745959433 107.236768583 Total Orbital Moment (muB) 0.000014091 Angles 41.476203629 90.003852852 Total Moment (muB) 0.000014095 Angles 41.499573542 90.017013086 Mixing_weight= 0.300000000000 Uele = -32.744410474664 dUele = 0.005055233282 NormRD = 0.004327788870 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 (115.00 -24.35) 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 ( 87.62 177.89) Ml+s 4.75 ( 42.00 79.00) Sum of MulP: up = 18.75381 down = 9.24619 total= 28.00000 ideal(neutral)= 28.00000 Total Spin Moment (muB) 0.000000027 Angles 139.820328483 -72.642102389 Total Orbital Moment (muB) 0.000118380 Angles 138.527786754 -89.996465629 Total Moment (muB) 0.000118407 Angles 138.528360414 -89.992724440 Mixing_weight= 0.300000000000 Uele = -32.743077599055 dUele = 0.001332875609 NormRD = 0.002053612610 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 (103.55 -12.30) 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 ( 73.50 164.82) 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) 0.000000007 Angles 88.705462329 120.363691142 Total Orbital Moment (muB) 0.000015168 Angles 41.475363687 90.003810615 Total Moment (muB) 0.000015173 Angles 41.492642743 90.024681385 Mixing_weight= 0.300000000000 Uele = -32.743010825682 dUele = 0.000066773374 NormRD = 0.000998953828 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 (105.05 -13.74) 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 ( 74.98 166.28) 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) 0.000000003 Angles 94.605305253 151.786603195 Total Orbital Moment (muB) 0.000000124 Angles 140.576885104 -89.973271404 Total Moment (muB) 0.000000124 Angles 141.084271870 268.274960400 Mixing_weight= 0.300000000000 Uele = -32.742732609410 dUele = 0.000278216272 NormRD = 0.000356287231 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 (105.04 -13.74) 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 ( 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) 0.000000002 Angles 119.031458183 107.433882109 Total Orbital Moment (muB) 0.000000102 Angles 141.261567372 -89.955792178 Total Moment (muB) 0.000000101 Angles 142.572204308 269.453212075 Mixing_weight= 0.300000000000 Uele = -32.742563970878 dUele = 0.000168638532 NormRD = 0.000097284814 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) 0.000000001 Angles 109.031565097 110.402836394 Total Orbital Moment (muB) 0.000000009 Angles 155.049459552 -89.588651381 Total Moment (muB) 0.000000009 Angles 161.920794444 262.654448873 Mixing_weight= 0.300000000000 Uele = -32.742528254637 dUele = 0.000035716241 NormRD = 0.000023205738 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) 0.000000003 Angles 75.259077755 178.025164907 Total Orbital Moment (muB) 0.000000004 Angles 79.235441103 89.539380230 Total Moment (muB) 0.000000006 Angles 72.757813010 128.634235229 Mixing_weight= 0.300000000000 Uele = -32.742520263617 dUele = 0.000007991021 NormRD = 0.000006673693 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) 0.000000002 Angles 56.621751872 -32.241755903 Total Orbital Moment (muB) 0.000000004 Angles 96.978329396 90.121149079 Total Moment (muB) 0.000000004 Angles 82.198573549 69.157605318 Mixing_weight= 0.300000000000 Uele = -32.742517025471 dUele = 0.000003238146 NormRD = 0.000000490010 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 89.387763551 166.295626249 Total Orbital Moment (muB) 0.000000005 Angles 82.626205631 89.909446919 Total Moment (muB) 0.000000010 Angles 85.648005399 135.458462246 Mixing_weight= 0.300000000000 Uele = -32.742516776334 dUele = 0.000000249137 NormRD = 0.000000030919 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 103.367746193 15.000783170 Total Orbital Moment (muB) 0.000000003 Angles 64.943244797 90.208023973 Total Moment (muB) 0.000000004 Angles 82.235292725 51.741140292 Mixing_weight= 0.300000000000 Uele = -32.742516764670 dUele = 0.000000011663 NormRD = 0.000000030284 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) 0.000000002 Angles 98.542650994 13.573526679 Total Orbital Moment (muB) 0.000000003 Angles 64.274807091 90.247324172 Total Moment (muB) 0.000000003 Angles 75.996067583 56.259459999 Mixing_weight= 0.300000000000 Uele = -32.742516770925 dUele = 0.000000006254 NormRD = 0.000000018579 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) 0.000000003 Angles 114.865746178 123.026306473 Total Orbital Moment (muB) 0.000000008 Angles 97.882790465 89.858452701 Total Moment (muB) 0.000000010 Angles 102.666896623 97.786130577 Mixing_weight= 0.300000000000 Uele = -32.742516776744 dUele = 0.000000005819 NormRD = 0.000000012646 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) 0.000000003 Angles 116.640383460 119.695906730 Total Orbital Moment (muB) 0.000000008 Angles 97.365942382 89.850031944 Total Moment (muB) 0.000000010 Angles 102.835068349 97.162214701 Mixing_weight= 0.300000000000 Uele = -32.742516776635 dUele = 0.000000000109 NormRD = 0.000000011563 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) 0.000000003 Angles 117.832547356 117.240067953 Total Orbital Moment (muB) 0.000000008 Angles 97.122913953 89.842929611 Total Moment (muB) 0.000000010 Angles 103.022913511 96.636534239 Mixing_weight= 0.300000000000 Uele = -32.742516776816 dUele = 0.000000000181 NormRD = 0.000000010385 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) 0.000000003 Angles 122.739603031 104.529134419 Total Orbital Moment (muB) 0.000000007 Angles 97.096710921 89.803668033 Total Moment (muB) 0.000000010 Angles 104.569318899 93.587940095 Mixing_weight= 0.300000000000 Uele = -32.742516778583 dUele = 0.000000001767 NormRD = 0.000000003063 Criterion = 0.000000000100 ******************* MD= 1 SCF=24 ******************* 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 123.043194180 103.392476156 Total Orbital Moment (muB) 0.000000008 Angles 97.600382222 89.801412117 Total Moment (muB) 0.000000010 Angles 104.948429520 93.262516790 Mixing_weight= 0.300000000000 Uele = -32.742516778717 dUele = 0.000000000134 NormRD = 0.000000002255 Criterion = 0.000000000100 ******************* MD= 1 SCF=25 ******************* 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 123.267722569 102.512706762 Total Orbital Moment (muB) 0.000000008 Angles 97.869597890 89.799888687 Total Moment (muB) 0.000000011 Angles 105.172802881 93.023268498 Mixing_weight= 0.300000000000 Uele = -32.742516778813 dUele = 0.000000000095 NormRD = 0.000000000854 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 = -32.742516778813 Ukin = 82.303682352996 UH0 = -193.568713009044 UH1 = 0.056363065319 Una = -81.177801688637 Unl = -11.651520813447 Uxc0 = -13.947406205876 Uxc1 = -8.433187464582 Ucore = 51.859370402000 Uhub = 0.023954453201 Ucs = 0.000000000007 Uzs = 0.000000000000 Uzo = 0.000000000000 Uef = 0.000000000000 UvdW = 0.000000000000 Utot = -174.535258908063 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 = 23.22682 Set_OLP_Kin = 0.17630 Set_Nonlocal = 0.18815 Set_ProExpn_VNA = 0.17759 Set_Hamiltonian = 14.09081 Poisson = 1.63566 diagonalization = 0.04619 Mixing_DM = 0.01609 Force = 1.11640 Total_Energy = 0.22576 Set_Aden_Grid = 0.11071 Set_Orbitals_Grid = 0.13013 Set_Density_Grid = 3.83522 RestartFileDFT = 0.03056 Mulliken_Charge = 0.00170 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 31.943 0 31.943 readfile = 0 6.438 0 6.438 truncation = 0 0.000 0 0.000 MD_pac = 0 0.000 0 0.000 OutData = 0 1.761 0 1.761 DFT = 0 23.227 0 23.227 *** In DFT *** Set_OLP_Kin = 0 0.176 0 0.176 Set_Nonlocal = 0 0.188 0 0.188 Set_ProExpn_VNA = 0 0.178 0 0.178 Set_Hamiltonian = 0 14.091 0 14.091 Poisson = 0 1.636 0 1.636 Diagonalization = 0 0.046 0 0.046 Mixing_DM = 0 0.016 0 0.016 Force = 0 1.116 0 1.116 Total_Energy = 0 0.226 0 0.226 Set_Aden_Grid = 0 0.111 0 0.111 Set_Orbitals_Grid = 0 0.130 0 0.130 Set_Density_Grid = 0 3.835 0 3.835 RestartFileDFT = 0 0.031 0 0.031 Mulliken_Charge = 0 0.002 0 0.002 FFT(2D)_Density = 0 0.000 0 0.000 Others = 0 1.446 0 1.446 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=0.277226 DM, time=0.994395 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=0.273066 DM, time=1.029832 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=0.277570 DM, time=1.011857 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) = -0.000000000011 Mixing_weight= 0.010000000000 Uele = -42.080880472722 dUele = 5.308065767116 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=0.267623 DM, time=0.988124 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) = -0.000000000013 Mixing_weight= 0.200000000000 Uele = -42.071166409719 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=0.272481 DM, time=1.024198 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) = 0.000000000098 Mixing_weight= 0.200000000000 Uele = -42.388524951165 dUele = 0.317358541445 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=0.277991 DM, time=1.004367 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) = -0.000000000580 Mixing_weight= 0.200000000000 Uele = -43.087402053615 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=0.271917 DM, time=0.981971 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) = 0.000000029018 Mixing_weight= 0.200000000000 Uele = -44.410595020852 dUele = 1.323192967237 NormRD = 0.653325188343 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=0.267013 DM, time=0.994343 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) = -0.000000208877 Mixing_weight= 0.200000000000 Uele = -44.108449058900 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=0.277707 DM, time=0.982595 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) = 0.000003365635 Mixing_weight= 0.200000000000 Uele = -44.260698992629 dUele = 0.152249933729 NormRD = 0.222909556959 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=0.285188 DM, time=0.987276 1 Mn MulP 7.5561 6.5028 sum 14.0588 diff 1.0533 2 Mn MulP 6.5027 7.5561 sum 14.0588 diff -1.0534 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 = 20.99997 down = 21.00003 total= 42.00000 ideal(neutral)= 42.00000 Total Spin Moment (muB) = -0.000067606011 Mixing_weight= 0.200000000000 Uele = -44.189309184741 dUele = 0.071389807888 NormRD = 0.042997330015 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=0.276624 DM, time=0.974002 1 Mn MulP 7.5595 6.5171 sum 14.0766 diff 1.0424 2 Mn MulP 6.5186 7.5596 sum 14.0782 diff -1.0410 3 O MulP 3.4614 3.4613 sum 6.9226 diff 0.0001 4 O MulP 3.4614 3.4613 sum 6.9226 diff 0.0001 Sum of MulP: up = 21.00077 down = 20.99923 total= 42.00000 ideal(neutral)= 42.00000 Total Spin Moment (muB) = 0.001532189191 Mixing_weight= 0.200000000000 Uele = -44.203584061386 dUele = 0.014274876645 NormRD = 0.039971343679 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=0.266805 DM, time=0.981415 1 Mn MulP 7.5582 6.5283 sum 14.0865 diff 1.0298 2 Mn MulP 6.5043 7.5566 sum 14.0609 diff -1.0523 3 O MulP 3.4626 3.4637 sum 6.9263 diff -0.0011 4 O MulP 3.4626 3.4637 sum 6.9263 diff -0.0011 Sum of MulP: up = 20.98769 down = 21.01231 total= 42.00000 ideal(neutral)= 42.00000 Total Spin Moment (muB) = -0.024611564838 Mixing_weight= 0.200000000000 Uele = -44.193848221655 dUele = 0.009735839732 NormRD = 0.028897799786 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=0.270938 DM, time=0.995184 1 Mn MulP 7.5533 6.4600 sum 14.0133 diff 1.0934 2 Mn MulP 6.5735 7.5608 sum 14.1343 diff -0.9874 3 O MulP 3.4656 3.4605 sum 6.9262 diff 0.0051 4 O MulP 3.4656 3.4605 sum 6.9262 diff 0.0051 Sum of MulP: up = 21.05810 down = 20.94190 total= 42.00000 ideal(neutral)= 42.00000 Total Spin Moment (muB) = 0.116194527708 Mixing_weight= 0.200000000000 Uele = -44.193783433401 dUele = 0.000064788254 NormRD = 0.105826859302 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=0.278604 DM, time=0.998060 1 Mn MulP 7.5558 6.5142 sum 14.0700 diff 1.0416 2 Mn MulP 6.5132 7.5557 sum 14.0690 diff -1.0425 3 O MulP 3.4653 3.4653 sum 6.9305 diff -0.0000 4 O MulP 3.4653 3.4653 sum 6.9305 diff -0.0000 Sum of MulP: up = 20.99954 down = 21.00046 total= 42.00000 ideal(neutral)= 42.00000 Total Spin Moment (muB) = -0.000929006336 Mixing_weight= 0.200000000000 Uele = -44.188483339395 dUele = 0.005300094006 NormRD = 0.004076296794 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=0.276005 DM, time=0.995956 1 Mn MulP 7.5551 6.5118 sum 14.0670 diff 1.0433 2 Mn MulP 6.5141 7.5553 sum 14.0694 diff -1.0411 3 O MulP 3.4660 3.4658 sum 6.9318 diff 0.0001 4 O MulP 3.4660 3.4658 sum 6.9318 diff 0.0001 Sum of MulP: up = 21.00119 down = 20.99881 total= 42.00000 ideal(neutral)= 42.00000 Total Spin Moment (muB) = 0.002384476544 Mixing_weight= 0.200000000000 Uele = -44.187877957832 dUele = 0.000605381563 NormRD = 0.003310545805 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=0.274613 DM, time=1.009737 1 Mn MulP 7.5553 6.5131 sum 14.0684 diff 1.0422 2 Mn MulP 6.5129 7.5553 sum 14.0682 diff -1.0424 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 = 20.99988 down = 21.00012 total= 42.00000 ideal(neutral)= 42.00000 Total Spin Moment (muB) = -0.000244003407 Mixing_weight= 0.200000000000 Uele = -44.187204042718 dUele = 0.000673915114 NormRD = 0.001266959391 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=0.276782 DM, time=0.987486 1 Mn MulP 7.5553 6.5130 sum 14.0683 diff 1.0423 2 Mn MulP 6.5129 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 = 20.99997 down = 21.00003 total= 42.00000 ideal(neutral)= 42.00000 Total Spin Moment (muB) = -0.000055089681 Mixing_weight= 0.200000000000 Uele = -44.187413458817 dUele = 0.000209416099 NormRD = 0.000717626347 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=0.268251 DM, time=0.997745 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 = 21.00001 down = 20.99999 total= 42.00000 ideal(neutral)= 42.00000 Total Spin Moment (muB) = 0.000026515197 Mixing_weight= 0.200000000000 Uele = -44.187641589028 dUele = 0.000228130211 NormRD = 0.000111256264 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=0.276769 DM, time=1.004295 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 = 21.00001 down = 20.99999 total= 42.00000 ideal(neutral)= 42.00000 Total Spin Moment (muB) = 0.000015762648 Mixing_weight= 0.200000000000 Uele = -44.187677619334 dUele = 0.000036030306 NormRD = 0.000085890276 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=0.268358 DM, time=0.983290 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 = 21.00001 down = 20.99999 total= 42.00000 ideal(neutral)= 42.00000 Total Spin Moment (muB) = 0.000018831517 Mixing_weight= 0.200000000000 Uele = -44.187680434770 dUele = 0.000002815437 NormRD = 0.000104444475 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=0.270930 DM, time=1.004929 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 = 21.00001 down = 20.99999 total= 42.00000 ideal(neutral)= 42.00000 Total Spin Moment (muB) = 0.000028321886 Mixing_weight= 0.200000000000 Uele = -44.187716590497 dUele = 0.000036155726 NormRD = 0.000199473000 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=0.270510 DM, time=0.999633 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 = 21.00001 down = 20.99999 total= 42.00000 ideal(neutral)= 42.00000 Total Spin Moment (muB) = 0.000027653991 Mixing_weight= 0.200000000000 Uele = -44.187706215113 dUele = 0.000010375383 NormRD = 0.000159205078 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=0.267261 DM, time=0.976735 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) = 0.000004015455 Mixing_weight= 0.200000000000 Uele = -44.187674289352 dUele = 0.000031925761 NormRD = 0.000043210250 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=0.269580 DM, time=0.999606 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) = 0.000000740903 Mixing_weight= 0.200000000000 Uele = -44.187660980998 dUele = 0.000013308354 NormRD = 0.000003548674 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=0.279757 DM, time=1.007359 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) = 0.000000572289 Mixing_weight= 0.200000000000 Uele = -44.187661218940 dUele = 0.000000237941 NormRD = 0.000002358867 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=0.266573 DM, time=0.988986 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) = 0.000000986704 Mixing_weight= 0.200000000000 Uele = -44.187661152903 dUele = 0.000000066037 NormRD = 0.000003209749 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=0.272613 DM, time=1.012994 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) = 0.000000733060 Mixing_weight= 0.200000000000 Uele = -44.187661332464 dUele = 0.000000179561 NormRD = 0.000002877616 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=0.275749 DM, time=1.013000 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) = -0.000000206746 Mixing_weight= 0.200000000000 Uele = -44.187661711378 dUele = 0.000000378915 NormRD = 0.000000446232 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=0.265941 DM, time=0.978548 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) = -0.000000096193 Mixing_weight= 0.200000000000 Uele = -44.187661626644 dUele = 0.000000084734 NormRD = 0.000000223305 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=0.267904 DM, time=0.994583 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) = -0.000000025107 Mixing_weight= 0.200000000000 Uele = -44.187661589588 dUele = 0.000000037056 NormRD = 0.000000029463 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=0.269437 DM, time=0.983899 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) = 0.000000000400 Mixing_weight= 0.200000000000 Uele = -44.187661591755 dUele = 0.000000002167 NormRD = 0.000000005754 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=0.268788 DM, time=0.993426 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) = 0.000000000815 Mixing_weight= 0.200000000000 Uele = -44.187661590112 dUele = 0.000000001643 NormRD = 0.000000001406 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=0.284676 DM, time=1.002960 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) = -0.000000000580 Mixing_weight= 0.200000000000 Uele = -44.187661589677 dUele = 0.000000000435 NormRD = 0.000000000637 Criterion = 0.000000000100 ******************* MD= 1 SCF=34 ******************* 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=0.268820 DM, time=0.992724 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) = -0.000000000112 Mixing_weight= 0.200000000000 Uele = -44.187661589627 dUele = 0.000000000050 NormRD = 0.000000000208 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 = -44.187661589627 Ukin = 133.166815543195 UH0 = -2588.591039340980 UH1 = 0.198260503948 Una = -135.548901047256 Unl = -4.734453863171 Uxc0 = -16.912293531322 Uxc1 = -16.912293531312 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 = 219.04407 Set_OLP_Kin = 4.84700 Set_Nonlocal = 8.82425 Set_ProExpn_VNA = 24.56974 Set_Hamiltonian = 10.59096 Poisson = 0.04245 diagonalization = 52.60784 Mixing_DM = 1.07682 Force = 106.03546 Total_Energy = 5.52414 Set_Aden_Grid = 0.02179 Set_Orbitals_Grid = 0.03997 Set_Density_Grid = 4.84509 RestartFileDFT = 0.00307 Mulliken_Charge = 0.00749 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 = 0 230.113 0 230.113 readfile = 0 10.212 0 10.212 truncation = 0 0.000 0 0.000 MD_pac = 0 0.000 0 0.000 OutData = 0 0.185 0 0.185 DFT = 0 219.044 0 219.044 *** In DFT *** Set_OLP_Kin = 0 4.847 0 4.847 Set_Nonlocal = 0 8.824 0 8.824 Set_ProExpn_VNA = 0 24.570 0 24.570 Set_Hamiltonian = 0 10.591 0 10.591 Poisson = 0 0.042 0 0.042 Diagonalization = 0 52.608 0 52.608 Mixing_DM = 0 1.077 0 1.077 Force = 0 106.035 0 106.035 Total_Energy = 0 5.524 0 5.524 Set_Aden_Grid = 0 0.022 0 0.022 Set_Orbitals_Grid = 0 0.040 0 0.040 Set_Density_Grid = 0 4.845 0 4.845 RestartFileDFT = 0 0.003 0 0.003 Mulliken_Charge = 0 0.007 0 0.007 FFT(2D)_Density = 0 0.000 0 0.000 Others = 0 0.008 0 0.008 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=1.004873 DM, time=3.385601 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 143.297153353 26.572469842 Total Orbital Moment (muB) 0.000000001 Angles 143.300159858 26.565015985 Total Moment (muB) 0.000000001 Angles 143.300048172 26.565292919 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=1.010452 DM, time=3.356708 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 27.37) 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 143.222259976 26.544586712 Total Orbital Moment (muB) 0.000000001 Angles 143.280453400 26.560512895 Total Moment (muB) 0.000000001 Angles 143.278113301 26.559871616 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=0.968120 DM, time=3.249457 1 Ga MulP 6.44 6.44 sum 12.88 diff 0.00 ( 30.89 201.25) Ml 0.00 (143.27 26.55) Ml+s 0.00 (141.16 28.09) 2 As MulP 7.56 7.56 sum 15.12 diff 0.00 (147.71 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 143.181664537 26.515277539 Total Orbital Moment (muB) 0.000000002 Angles 143.265944824 26.557327769 Total Moment (muB) 0.000000002 Angles 143.262330910 26.555521115 Mixing_weight= 0.385300982983 Uele = -24.791645405958 dUele = 0.018705311281 NormRD = 0.231404122542 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=1.011474 DM, time=3.378103 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 17.98) 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 143.116975657 26.479602495 Total Orbital Moment (muB) 0.000000002 Angles 143.235699523 26.553726834 Total Moment (muB) 0.000000003 Angles 143.229522414 26.549859360 Mixing_weight= 0.050000000000 Uele = -24.857567150406 dUele = 0.065921744448 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=0.982864 DM, time=3.285783 1 Ga MulP 6.53 6.53 sum 13.06 diff 0.00 ( 15.72 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 22.54) Sum of MulP: up = 14.00000 down = 14.00000 total= 28.00000 ideal(neutral)= 28.00000 Total Spin Moment (muB) 0.000000000 Angles 142.550116481 26.260252916 Total Orbital Moment (muB) 0.000000003 Angles 143.088708879 26.539982083 Total Moment (muB) 0.000000003 Angles 143.058006478 26.523839258 Mixing_weight= 0.050000000000 Uele = -25.013260823150 dUele = 0.155693672743 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=0.975709 DM, time=3.333345 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 142.613262522 26.358302496 Total Orbital Moment (muB) 0.000000003 Angles 143.103649447 26.541395514 Total Moment (muB) 0.000000003 Angles 143.075681339 26.530838419 Mixing_weight= 0.050000000000 Uele = -25.008449228873 dUele = 0.004811594277 NormRD = 0.000419145624 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=1.007814 DM, time=3.395221 1 Ga MulP 6.53 6.53 sum 13.06 diff 0.00 ( 15.50 82.13) 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 142.651822948 26.402591741 Total Orbital Moment (muB) 0.000000003 Angles 143.112947090 26.541026663 Total Moment (muB) 0.000000003 Angles 143.086679823 26.533060073 Mixing_weight= 0.050000000000 Uele = -25.006828614999 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=0.979335 DM, time=3.321663 1 Ga MulP 6.53 6.53 sum 13.06 diff 0.00 ( 15.65 83.44) 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 142.660400860 26.407655732 Total Orbital Moment (muB) 0.000000003 Angles 143.115778887 26.540824167 Total Moment (muB) 0.000000003 Angles 143.089852027 26.533165537 Mixing_weight= 0.050000000000 Uele = -25.006834211005 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=0.993036 DM, time=3.391762 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 33.56) 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 142.659788786 26.407317795 Total Orbital Moment (muB) 0.000000003 Angles 143.115698836 26.540764494 Total Moment (muB) 0.000000003 Angles 143.089741632 26.533089753 Mixing_weight= 0.050000000000 Uele = -25.006831906775 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=1.007507 DM, time=3.374921 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 142.658304829 26.407165053 Total Orbital Moment (muB) 0.000000003 Angles 143.115740536 26.540755977 Total Moment (muB) 0.000000003 Angles 143.089697888 26.533073108 Mixing_weight= 0.050000000000 Uele = -25.006831994243 dUele = 0.000000087468 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=1.001468 DM, time=3.376809 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 142.666925062 26.407546127 Total Orbital Moment (muB) 0.000000003 Angles 143.115728685 26.540761644 Total Moment (muB) 0.000000003 Angles 143.090172696 26.533100345 Mixing_weight= 0.050000000000 Uele = -25.006832071153 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=0.990909 DM, time=3.383713 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 142.663730946 26.407195541 Total Orbital Moment (muB) 0.000000003 Angles 143.115728854 26.540743346 Total Moment (muB) 0.000000003 Angles 143.089992831 26.533062963 Mixing_weight= 0.050000000000 Uele = -25.006832075147 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=0.997643 DM, time=3.380862 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 -33.37) 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 142.666412389 26.407170124 Total Orbital Moment (muB) 0.000000003 Angles 143.115739813 26.540761461 Total Moment (muB) 0.000000003 Angles 143.090154385 26.533078573 Mixing_weight= 0.050000000000 Uele = -25.006832076284 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=0.987168 DM, time=3.418923 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 (124.87 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 142.667999591 26.407252184 Total Orbital Moment (muB) 0.000000003 Angles 143.115735382 26.540744340 Total Moment (muB) 0.000000003 Angles 143.090239759 26.533067168 Mixing_weight= 0.050000000000 Uele = -25.006832076275 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 = -25.006832076275 Ukin = 188.308711806913 UH0 = -1800.873200360718 UH1 = 0.005892510372 Una = -121.370569259000 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 = 144.97436 Set_OLP_Kin = 3.15391 Set_Nonlocal = 10.12474 Set_ProExpn_VNA = 10.52426 Set_Hamiltonian = 13.81671 Poisson = 0.01298 diagonalization = 61.14785 Mixing_DM = 0.47433 Force = 34.93531 Total_Energy = 3.71609 Set_Aden_Grid = 0.04821 Set_Orbitals_Grid = 0.06791 Set_Density_Grid = 6.69198 RestartFileDFT = 0.00595 Mulliken_Charge = 0.00399 FFT(2D)_Density = 0.06177 ******************************************************* 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 = 0 158.657 0 158.657 readfile = 0 12.576 0 12.576 truncation = 0 0.000 0 0.000 MD_pac = 0 0.000 0 0.000 OutData = 0 0.198 0 0.198 DFT = 0 144.974 0 144.974 *** In DFT *** Set_OLP_Kin = 0 3.154 0 3.154 Set_Nonlocal = 0 10.125 0 10.125 Set_ProExpn_VNA = 0 10.524 0 10.524 Set_Hamiltonian = 0 13.817 0 13.817 Poisson = 0 0.013 0 0.013 Diagonalization = 0 61.148 0 61.148 Mixing_DM = 0 0.474 0 0.474 Force = 0 34.935 0 34.935 Total_Energy = 0 3.716 0 3.716 Set_Aden_Grid = 0 0.048 0 0.048 Set_Orbitals_Grid = 0 0.068 0 0.068 Set_Density_Grid = 0 6.692 0 6.692 RestartFileDFT = 0 0.006 0 0.006 Mulliken_Charge = 0 0.004 0 0.004 FFT(2D)_Density = 0 0.062 0 0.062 Others = 0 0.188 0 0.188 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 = 0.061252906302 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 = -16.177409830010 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 = -16.073154107681 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 = -16.605760164759 dUele = 0.532606057079 NormRD = 0.385112130568 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 = -16.609798370511 dUele = 0.004038205752 NormRD = 0.370678459218 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 = -16.586752944427 dUele = 0.023045426084 NormRD = 0.077763229868 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 = -16.585488977765 dUele = 0.001263966662 NormRD = 0.018552749923 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 = -16.591890611638 dUele = 0.006401633872 NormRD = 0.002305892224 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 = -16.592453744186 dUele = 0.000563132548 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 = -16.592673678182 dUele = 0.000219933996 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 = -16.592653320765 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 = -16.592675743027 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 = -16.592673058192 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 = -16.592673347289 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 = -16.592673289205 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 = -16.592673269484 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 = -16.592673281902 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 = -16.592673281403 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 = -16.592673281476 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 = -16.592673281476 Ukin = 40.401553344527 UH0 = -144.142599850952 UH1 = 0.336294152990 Una = -43.586120737268 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 = 17.74092 Set_OLP_Kin = 0.40017 Set_Nonlocal = 0.56493 Set_ProExpn_VNA = 0.63120 Set_Hamiltonian = 8.26420 Poisson = 0.51830 diagonalization = 0.01896 Mixing_DM = 2.59312 Force = 0.91253 Total_Energy = 2.18588 Set_Aden_Grid = 0.07436 Set_Orbitals_Grid = 0.13012 Set_Density_Grid = 0.75925 RestartFileDFT = 0.00529 Mulliken_Charge = 0.00185 FFT(2D)_Density = 0.44902 ******************************************************* 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 36.935 0 36.935 readfile = 0 17.751 0 17.751 truncation = 0 0.000 0 0.000 MD_pac = 0 0.000 0 0.000 OutData = 0 0.841 0 0.841 DFT = 0 17.741 0 17.741 *** In DFT *** Set_OLP_Kin = 0 0.400 0 0.400 Set_Nonlocal = 0 0.565 0 0.565 Set_ProExpn_VNA = 0 0.631 0 0.631 Set_Hamiltonian = 0 8.264 0 8.264 Poisson = 0 0.518 0 0.518 Diagonalization = 0 0.019 0 0.019 Mixing_DM = 0 2.593 0 2.593 Force = 0 0.913 0 0.913 Total_Energy = 0 2.186 0 2.186 Set_Aden_Grid = 0 0.074 0 0.074 Set_Orbitals_Grid = 0 0.130 0 0.130 Set_Density_Grid = 0 0.759 0 0.759 RestartFileDFT = 0 0.005 0 0.005 Mulliken_Charge = 0 0.002 0 0.002 FFT(2D)_Density = 0 0.449 0 0.449 Others = 0 0.232 0 0.232 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=0.021039 DM, time=0.024701 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=0.021345 DM, time=0.033322 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 = 0.825378479221 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=0.020041 DM, time=0.023920 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 = -7.961858684594 dUele = 1.814557773373 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=0.021652 DM, time=0.023939 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 = -7.961938002217 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=0.021059 DM, time=0.023889 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 = -7.960369177592 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=0.021679 DM, time=0.023850 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 = -7.958804688379 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=0.029348 DM, time=0.024065 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 = -7.394319351808 dUele = 0.564485336571 NormRD = 0.002281732146 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=0.020042 DM, time=0.023948 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 = -7.397202529019 dUele = 0.002883177211 NormRD = 0.000508819734 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=0.020001 DM, time=0.023925 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 = -7.395840219308 dUele = 0.001362309711 NormRD = 0.000137288269 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=0.021472 DM, time=0.024016 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 = -7.395619470797 dUele = 0.000220748511 NormRD = 0.000031718083 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=0.021638 DM, time=0.023859 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 = -7.395545817310 dUele = 0.000073653488 NormRD = 0.000000207281 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=0.020563 DM, time=0.023988 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 = -7.395546285878 dUele = 0.000000468569 NormRD = 0.000000002099 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=0.020019 DM, time=0.023936 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 = -7.395546281041 dUele = 0.000000004838 NormRD = 0.000000001556 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=0.021333 DM, time=0.024099 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 = -7.395546281122 dUele = 0.000000000081 NormRD = 0.000000000062 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 = -7.395546281122 Ukin = 16.946666857952 UH0 = -205.149225762336 UH1 = 0.050889696412 Una = -11.516265701443 Unl = -2.244592973847 Uxc0 = -3.886833893789 Uxc1 = -3.886833893789 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 = 34.71001 Set_OLP_Kin = 1.22183 Set_Nonlocal = 3.14107 Set_ProExpn_VNA = 5.26472 Set_Hamiltonian = 1.57566 Poisson = 0.05400 diagonalization = 0.65794 Mixing_DM = 0.00987 Force = 19.40808 Total_Energy = 2.65224 Set_Aden_Grid = 0.03013 Set_Orbitals_Grid = 0.05435 Set_Density_Grid = 0.63317 RestartFileDFT = 0.00150 Mulliken_Charge = 0.00123 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 40.220 0 40.220 readfile = 0 4.938 0 4.938 truncation = 0 0.000 0 0.000 MD_pac = 0 0.000 0 0.000 OutData = 0 0.158 0 0.158 DFT = 0 34.710 0 34.710 *** In DFT *** Set_OLP_Kin = 0 1.222 0 1.222 Set_Nonlocal = 0 3.141 0 3.141 Set_ProExpn_VNA = 0 5.265 0 5.265 Set_Hamiltonian = 0 1.576 0 1.576 Poisson = 0 0.054 0 0.054 Diagonalization = 0 0.658 0 0.658 Mixing_DM = 0 0.010 0 0.010 Force = 0 19.408 0 19.408 Total_Energy = 0 2.652 0 2.652 Set_Aden_Grid = 0 0.030 0 0.030 Set_Orbitals_Grid = 0 0.054 0 0.054 Set_Density_Grid = 0 0.633 0 0.633 RestartFileDFT = 0 0.002 0 0.002 Mulliken_Charge = 0 0.001 0 0.001 FFT(2D)_Density = 0 0.000 0 0.000 Others = 0 0.004 0 0.004 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 = 0.922886475235 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 = -4.290762500440 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 = -4.290741973435 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 = -4.290741981163 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 = -4.290741981282 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 = -4.290741981282 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 = 8.96050 Set_OLP_Kin = 0.15110 Set_Nonlocal = 0.04373 Set_ProExpn_VNA = 0.13463 Set_Hamiltonian = 5.00927 Poisson = 0.32125 diagonalization = 0.00726 Mixing_DM = 1.48781 Force = 0.41290 Total_Energy = 0.37587 Set_Aden_Grid = 0.06433 Set_Orbitals_Grid = 0.06164 Set_Density_Grid = 0.24461 RestartFileDFT = 0.00629 Mulliken_Charge = 0.00103 FFT(2D)_Density = 0.41064 ******************************************************* 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 19.347 0 19.347 readfile = 0 9.267 0 9.267 truncation = 0 0.000 0 0.000 MD_pac = 0 0.000 0 0.000 OutData = 0 0.778 0 0.778 DFT = 0 8.961 0 8.961 *** In DFT *** Set_OLP_Kin = 0 0.151 0 0.151 Set_Nonlocal = 0 0.044 0 0.044 Set_ProExpn_VNA = 0 0.135 0 0.135 Set_Hamiltonian = 0 5.009 0 5.009 Poisson = 0 0.321 0 0.321 Diagonalization = 0 0.007 0 0.007 Mixing_DM = 0 1.488 0 1.488 Force = 0 0.413 0 0.413 Total_Energy = 0 0.376 0 0.376 Set_Aden_Grid = 0 0.064 0 0.064 Set_Orbitals_Grid = 0 0.062 0 0.062 Set_Density_Grid = 0 0.245 0 0.245 RestartFileDFT = 0 0.006 0 0.006 Mulliken_Charge = 0 0.001 0 0.001 FFT(2D)_Density = 0 0.411 0 0.411 Others = 0 0.228 0 0.228 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 = -4.478565347767 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 = 0.476362545274 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 = -3.781376356590 dUele = 0.220826445903 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 = 0.636102268670 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 = -4.294873051397 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 = 1.94466 Set_OLP_Kin = 0.13216 Set_Nonlocal = 0.04577 Set_ProExpn_VNA = 0.15508 Set_Hamiltonian = 0.36210 Poisson = 0.28019 diagonalization = 0.00613 Mixing_DM = 0.00059 Force = 0.39567 Total_Energy = 0.24427 Set_Aden_Grid = 0.03714 Set_Orbitals_Grid = 0.05680 Set_Density_Grid = 0.21862 RestartFileDFT = 0.00340 Mulliken_Charge = 0.00080 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 = -4.433873440822 dUele = 0.476667279135 NormRD = 0.203676157684 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 = 0.374529751768 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 = -4.128771379687 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 = -4.110212700800 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 = -4.111556447413 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 = -4.111747755382 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 = -4.111745698950 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 = -4.111745591429 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 = -4.111745591429 Ukin = 12.244505522645 UH0 = -19.813198680550 UH1 = 0.046092839486 Una = -15.159152078736 Unl = 3.336295797663 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 = 1.67900 Set_OLP_Kin = 0.05399 Set_Nonlocal = 0.04378 Set_ProExpn_VNA = 0.14869 Set_Hamiltonian = 0.28943 Poisson = 0.25692 diagonalization = 0.00503 Mixing_DM = 0.00047 Force = 0.37104 Total_Energy = 0.21815 Set_Aden_Grid = 0.03967 Set_Orbitals_Grid = 0.05885 Set_Density_Grid = 0.18326 RestartFileDFT = 0.00637 Mulliken_Charge = 0.00059 FFT(2D)_Density = 0.00000 ******************************************************* MD or geometry opt. at MD = 2 ******************************************************* SD_scaling= 1.259817324332 |Maximum force| (Hartree/Bohr) = 0.015503107047 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 13.488 0 13.488 readfile = 0 9.119 0 9.119 truncation = 0 0.000 0 0.000 MD_pac = 0 0.001 0 0.001 OutData = 0 0.391 0 0.391 DFT = 0 3.624 0 3.624 *** In DFT *** Set_OLP_Kin = 0 0.186 0 0.186 Set_Nonlocal = 0 0.090 0 0.090 Set_ProExpn_VNA = 0 0.304 0 0.304 Set_Hamiltonian = 0 0.652 0 0.652 Poisson = 0 0.537 0 0.537 Diagonalization = 0 0.011 0 0.011 Mixing_DM = 0 0.001 0 0.001 Force = 0 0.767 0 0.767 Total_Energy = 0 0.462 0 0.462 Set_Aden_Grid = 0 0.077 0 0.077 Set_Orbitals_Grid = 0 0.116 0 0.116 Set_Density_Grid = 0 0.402 0 0.402 RestartFileDFT = 0 0.010 0 0.010 Mulliken_Charge = 0 0.001 0 0.001 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 ******************************************************* 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) = 3.167486307032 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 = -20.322132688163 dUele = 0.247430685404 NormRD = 5.996124409979 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 = -16.982007024823 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 = 2.886710223227 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 = -18.859609829167 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 = -18.862952492907 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) = 4.000000006439 Mixing_weight= 0.060000000000 Uele = -18.863237780082 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 = 0.000000127030 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 = 0.000000000019 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 = 0.000000000185 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 = 64.92707 Set_OLP_Kin = 0.18342 Set_Nonlocal = 0.06977 Set_ProExpn_VNA = 0.28049 Set_Hamiltonian = 24.09115 Poisson = 1.27029 diagonalization = 0.02037 Mixing_DM = 18.69809 Force = 1.09210 Total_Energy = 0.63842 Set_Aden_Grid = 0.12635 Set_Orbitals_Grid = 0.12584 Set_Density_Grid = 2.53845 RestartFileDFT = 0.01497 Mulliken_Charge = 0.00176 FFT(2D)_Density = 2.88489 ******************************************************* 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 78.397 0 78.397 readfile = 0 10.339 0 10.339 truncation = 0 0.000 0 0.000 MD_pac = 0 0.000 0 0.000 OutData = 0 2.557 0 2.557 DFT = 0 64.927 0 64.927 *** In DFT *** Set_OLP_Kin = 0 0.183 0 0.183 Set_Nonlocal = 0 0.070 0 0.070 Set_ProExpn_VNA = 0 0.280 0 0.280 Set_Hamiltonian = 0 24.091 0 24.091 Poisson = 0 1.270 0 1.270 Diagonalization = 0 0.020 0 0.020 Mixing_DM = 0 18.698 0 18.698 Force = 0 1.092 0 1.092 Total_Energy = 0 0.638 0 0.638 Set_Aden_Grid = 0 0.126 0 0.126 Set_Orbitals_Grid = 0 0.126 0 0.126 Set_Density_Grid = 0 2.538 0 2.538 RestartFileDFT = 0 0.015 0 0.015 Mulliken_Charge = 0 0.002 0 0.002 FFT(2D)_Density = 0 2.885 0 2.885 Others = 0 12.891 0 12.891 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 = 0.298484534474 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 = -3.889316051626 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 = 0.000000037430 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 = -5.040606545163 Unl = -0.134650846424 Uxc0 = -1.564720263877 Uxc1 = -1.564720263877 Ucore = 9.551521413583 Uhub = 0.000000000000 Ucs = 0.000000000000 Uzs = 0.000000000000 Uzo = 0.000000000000 Uef = 0.000000000000 UvdW = 0.000000000000 Utot = -8.033540955192 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 = 2.68447 Set_OLP_Kin = 0.14443 Set_Nonlocal = 0.09305 Set_ProExpn_VNA = 0.18348 Set_Hamiltonian = 0.99885 Poisson = 0.25672 diagonalization = 0.00425 Mixing_DM = 0.00035 Force = 0.25555 Total_Energy = 0.58438 Set_Aden_Grid = 0.02606 Set_Orbitals_Grid = 0.03441 Set_Density_Grid = 0.09405 RestartFileDFT = 0.00451 Mulliken_Charge = 0.00067 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 12.222 0 12.222 readfile = 0 8.831 0 8.831 truncation = 0 0.000 0 0.000 MD_pac = 0 0.000 0 0.000 OutData = 0 0.476 0 0.476 DFT = 0 2.684 0 2.684 *** In DFT *** Set_OLP_Kin = 0 0.144 0 0.144 Set_Nonlocal = 0 0.093 0 0.093 Set_ProExpn_VNA = 0 0.183 0 0.183 Set_Hamiltonian = 0 0.999 0 0.999 Poisson = 0 0.257 0 0.257 Diagonalization = 0 0.004 0 0.004 Mixing_DM = 0 0.000 0 0.000 Force = 0 0.256 0 0.256 Total_Energy = 0 0.584 0 0.584 Set_Aden_Grid = 0 0.026 0 0.026 Set_Orbitals_Grid = 0 0.034 0 0.034 Set_Density_Grid = 0 0.094 0 0.094 RestartFileDFT = 0 0.005 0 0.005 Mulliken_Charge = 0 0.001 0 0.001 FFT(2D)_Density = 0 0.000 0 0.000 Others = 0 0.004 0 0.004 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= 0.356343665801 Uele = -22.957439609984 dUele = 1.011313301729 NormRD = 2.059139601044 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 = -21.703664515818 dUele = 1.253775094166 NormRD = 1.393161677100 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 = -22.516319353160 dUele = 0.812654837342 NormRD = 8.135412458115 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) = 2.282275974572 Mixing_weight= 0.027347697178 Uele = -22.207819865974 dUele = 0.308499487186 NormRD = 4.981503975457 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) = 4.999773126367 Mixing_weight= 0.029236756681 Uele = -21.998972179952 dUele = 0.208847686022 NormRD = 1.266247799053 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= 0.088831030977 Uele = -21.951367552517 dUele = 0.047604627435 NormRD = 1.037142950995 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 = -21.846757894771 dUele = 0.104609657746 NormRD = 0.462698716081 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 = -21.820315916682 dUele = 0.026441978089 NormRD = 0.332743326354 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 = -21.827672879010 dUele = 0.007356962328 NormRD = 0.064730112751 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) = 5.000000000008 Mixing_weight= 0.060000000000 Uele = -21.755909772803 dUele = 0.071763106206 NormRD = 0.031353504712 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 = -21.786650215846 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 = -21.792312547815 dUele = 0.002935923961 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 = -21.792909593497 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 = -21.793012987788 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 = -21.793039204006 dUele = 0.000026216217 NormRD = 0.000064061878 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 = -21.793006372326 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 = -21.793005480382 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 = -21.793005646344 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 = -21.793005641326 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 = -21.793005639984 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 = -21.793005639932 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 = -21.793005639932 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 = 26.33100 Set_OLP_Kin = 0.20017 Set_Nonlocal = 0.10883 Set_ProExpn_VNA = 0.23598 Set_Hamiltonian = 13.81927 Poisson = 0.46875 diagonalization = 0.04965 Mixing_DM = 6.85224 Force = 0.66007 Total_Energy = 0.39949 Set_Aden_Grid = 0.04683 Set_Orbitals_Grid = 0.06528 Set_Density_Grid = 1.83576 RestartFileDFT = 0.01293 Mulliken_Charge = 0.00181 FFT(2D)_Density = 0.89605 ******************************************************* 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 38.949 0 38.949 readfile = 0 11.032 0 11.032 truncation = 0 0.000 0 0.000 MD_pac = 0 0.000 0 0.000 OutData = 0 1.247 0 1.247 DFT = 0 26.331 0 26.331 *** In DFT *** Set_OLP_Kin = 0 0.200 0 0.200 Set_Nonlocal = 0 0.109 0 0.109 Set_ProExpn_VNA = 0 0.236 0 0.236 Set_Hamiltonian = 0 13.819 0 13.819 Poisson = 0 0.469 0 0.469 Diagonalization = 0 0.050 0 0.050 Mixing_DM = 0 6.852 0 6.852 Force = 0 0.660 0 0.660 Total_Energy = 0 0.399 0 0.399 Set_Aden_Grid = 0 0.047 0 0.047 Set_Orbitals_Grid = 0 0.065 0 0.065 Set_Density_Grid = 0 1.836 0 1.836 RestartFileDFT = 0 0.013 0 0.013 Mulliken_Charge = 0 0.002 0 0.002 FFT(2D)_Density = 0 0.896 0 0.896 Others = 0 0.678 0 0.678 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=0.024207 DM, time=0.039680 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=0.025107 DM, time=0.040008 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=0.024949 DM, time=0.039362 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 = -3.132669394093 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=0.024822 DM, time=0.039637 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=0.024546 DM, time=0.038776 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=0.024406 DM, time=0.039643 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 = -3.297164674911 dUele = 0.020561682653 NormRD = 0.000048918029 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=0.024712 DM, time=0.038846 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 = -3.297183940509 dUele = 0.000019265597 NormRD = 0.000004964814 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=0.023713 DM, time=0.038031 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 = 0.000004421579 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=0.023662 DM, time=0.037937 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=0.023543 DM, time=0.039432 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=0.024854 DM, time=0.041244 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 = 0.071892262109 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 = 14.72682 Set_OLP_Kin = 1.11880 Set_Nonlocal = 2.80952 Set_ProExpn_VNA = 2.81682 Set_Hamiltonian = 0.10929 Poisson = 0.00226 diagonalization = 0.73269 Mixing_DM = 0.00577 Force = 2.95653 Total_Energy = 4.05170 Set_Aden_Grid = 0.00618 Set_Orbitals_Grid = 0.00896 Set_Density_Grid = 0.09983 RestartFileDFT = 0.00065 Mulliken_Charge = 0.00065 FFT(2D)_Density = 0.00417 ******************************************************* 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 19.872 0 19.872 readfile = 0 4.836 0 4.836 truncation = 0 0.000 0 0.000 MD_pac = 0 0.000 0 0.000 OutData = 0 0.080 0 0.080 DFT = 0 14.727 0 14.727 *** In DFT *** Set_OLP_Kin = 0 1.119 0 1.119 Set_Nonlocal = 0 2.810 0 2.810 Set_ProExpn_VNA = 0 2.817 0 2.817 Set_Hamiltonian = 0 0.109 0 0.109 Poisson = 0 0.002 0 0.002 Diagonalization = 0 0.733 0 0.733 Mixing_DM = 0 0.006 0 0.006 Force = 0 2.957 0 2.957 Total_Energy = 0 4.052 0 4.052 Set_Aden_Grid = 0 0.006 0 0.006 Set_Orbitals_Grid = 0 0.009 0 0.009 Set_Density_Grid = 0 0.100 0 0.100 RestartFileDFT = 0 0.001 0 0.001 Mulliken_Charge = 0 0.001 0 0.001 FFT(2D)_Density = 0 0.004 0 0.004 Others = 0 0.003 0 0.003 The calculation was normally finished. The comparison can be found in a file 'runtest.result'. BUILDSTDERR: real 15m30.711s BUILDSTDERR: user 14m56.524s BUILDSTDERR: sys 0m10.836s + '[' -r runtest.result ']' + cat runtest.result 1 input_example/Benzene.dat Elapsed time(s)= 23.22 diff Utot= 0.000000000000 diff Force= 0.000000000000 2 input_example/C60.dat Elapsed time(s)= 181.57 diff Utot= 0.000000000010 diff Force= 0.000000000005 3 input_example/CO.dat Elapsed time(s)= 43.80 diff Utot= 0.000000000000 diff Force= 0.000000000007 4 input_example/Cr2.dat Elapsed time(s)= 31.94 diff Utot= 0.000000000001 diff Force= 0.000000000001 5 input_example/Crys-MnO.dat Elapsed time(s)= 230.11 diff Utot= 0.000000000002 diff Force= 0.000000000000 6 input_example/GaAs.dat Elapsed time(s)= 158.66 diff Utot= 0.000000000002 diff Force= 0.000000000001 7 input_example/Glycine.dat Elapsed time(s)= 36.94 diff Utot= 0.000000000000 diff Force= 0.000000000001 8 input_example/Graphite4.dat Elapsed time(s)= 40.22 diff Utot= 0.000000000000 diff Force= 0.000000000000 9 input_example/H2O-EF.dat Elapsed time(s)= 19.35 diff Utot= 0.000000000000 diff Force= 0.000000000001 10 input_example/H2O.dat Elapsed time(s)= 13.49 diff Utot= 0.000000000000 diff Force= 0.000000000000 11 input_example/HMn.dat Elapsed time(s)= 78.40 diff Utot= 0.000000000000 diff Force= 0.000000000000 12 input_example/Methane.dat Elapsed time(s)= 12.22 diff Utot= 0.000000000003 diff Force= 0.000000000002 13 input_example/Mol_MnO.dat Elapsed time(s)= 38.95 diff Utot= 0.000000000001 diff Force= 0.000000000001 14 input_example/Ndia2.dat Elapsed time(s)= 19.87 diff Utot= 0.000000000000 diff Force= 0.000000000000 Total elapsed time (s) 928.72 ~/build/BUILD/openmx3.8 + popd + module unload mpi/openmpi-x86_64 BUILDSTDERR: ++ /usr/share/lmod/lmod/libexec/lmod bash unload mpi/openmpi-x86_64 + eval 'LMOD_DEFAULT_MODULEPATH="/etc/modulefiles:/usr/share/modulefiles:/usr/share/modulefiles/Linux:/usr/share/modulefiles/Core:/usr/share/lmod/lmod/modulefiles/Core";' export 'LMOD_DEFAULT_MODULEPATH;' 'MODULEPATH="/etc/modulefiles:/usr/share/modulefiles:/usr/share/modulefiles/Linux:/usr/share/modulefiles/Core:/usr/share/lmod/lmod/modulefiles/Core";' export 'MODULEPATH;' unset 'LD_LIBRARY_PATH;' 'LMOD_DEFAULT_MODULEPATH="/etc/modulefiles:/usr/share/modulefiles:/usr/share/modulefiles/Linux:/usr/share/modulefiles/Core:/usr/share/lmod/lmod/modulefiles/Core";' export 'LMOD_DEFAULT_MODULEPATH;' unset 'LOADEDMODULES;' '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;' 'PATH="/usr/bin:/bin:/usr/sbin:/sbin:/usr/local/sbin:/builddir/.local/bin:/builddir/bin";' export 'PATH;' 'PKG_CONFIG_PATH=":/usr/lib64/pkgconfig:/usr/share/pkgconfig";' export 'PKG_CONFIG_PATH;' unset '_LMFILES_;' '_ModuleTable001_="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";' export '_ModuleTable001_;' '_ModuleTable002_="c2hhcmUvbG1vZC9sbW9kL21vZHVsZWZpbGVzL0NvcmUiLH0sWyJzeXN0ZW1CYXNlTVBBVEgiXT0iL2V0Yy9tb2R1bGVmaWxlczovdXNyL3NoYXJlL21vZHVsZWZpbGVzOi91c3Ivc2hhcmUvbW9kdWxlZmlsZXMvTGludXg6L3Vzci9zaGFyZS9tb2R1bGVmaWxlcy9Db3JlOi91c3Ivc2hhcmUvbG1vZC9sbW9kL21vZHVsZWZpbGVzL0NvcmUiLFsidmVyc2lvbiJdPTIsfQ==";' export '_ModuleTable002_;' '_ModuleTable_Sz_="2";' export '_ModuleTable_Sz_;' BUILDSTDERR: ++ LMOD_DEFAULT_MODULEPATH=/etc/modulefiles:/usr/share/modulefiles:/usr/share/modulefiles/Linux:/usr/share/modulefiles/Core:/usr/share/lmod/lmod/modulefiles/Core BUILDSTDERR: ++ export LMOD_DEFAULT_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: ++ unset LD_LIBRARY_PATH BUILDSTDERR: ++ LMOD_DEFAULT_MODULEPATH=/etc/modulefiles:/usr/share/modulefiles:/usr/share/modulefiles/Linux:/usr/share/modulefiles/Core:/usr/share/lmod/lmod/modulefiles/Core BUILDSTDERR: ++ export LMOD_DEFAULT_MODULEPATH BUILDSTDERR: ++ unset LOADEDMODULES 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: ++ PATH=/usr/bin:/bin:/usr/sbin:/sbin:/usr/local/sbin:/builddir/.local/bin:/builddir/bin BUILDSTDERR: ++ export PATH BUILDSTDERR: ++ PKG_CONFIG_PATH=:/usr/lib64/pkgconfig:/usr/share/pkgconfig BUILDSTDERR: ++ export PKG_CONFIG_PATH BUILDSTDERR: ++ unset _LMFILES_ BUILDSTDERR: ++ _ModuleTable001_=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 BUILDSTDERR: ++ export _ModuleTable001_ BUILDSTDERR: ++ _ModuleTable002_=c2hhcmUvbG1vZC9sbW9kL21vZHVsZWZpbGVzL0NvcmUiLH0sWyJzeXN0ZW1CYXNlTVBBVEgiXT0iL2V0Yy9tb2R1bGVmaWxlczovdXNyL3NoYXJlL21vZHVsZWZpbGVzOi91c3Ivc2hhcmUvbW9kdWxlZmlsZXMvTGludXg6L3Vzci9zaGFyZS9tb2R1bGVmaWxlcy9Db3JlOi91c3Ivc2hhcmUvbG1vZC9sbW9kL21vZHVsZWZpbGVzL0NvcmUiLFsidmVyc2lvbiJdPTIsfQ== BUILDSTDERR: ++ export _ModuleTable002_ BUILDSTDERR: ++ _ModuleTable_Sz_=2 BUILDSTDERR: ++ export _ModuleTable_Sz_ + '[' 0 = 0 ']' BUILDSTDERR: ++ : -s sh + eval + exit 0 Processing files: openmx-openmpi-3.8.5-3.el7.x86_64 BUILDSTDERR: /usr/lib/rpm/mpi.prov: line 53: mpi_compiler_for_dir[${MPI_PYTHON2_SITEARCH}]: bad array subscript BUILDSTDERR: /usr/lib/rpm/mpi.req: line 55: mpi_compiler_for_dir[${MPI_PYTHON2_SITEARCH}]: bad array subscript BUILDSTDERR: /usr/lib/rpm/mpi.prov: line 53: mpi_compiler_for_dir[${MPI_PYTHON2_SITEARCH}]: bad array subscript BUILDSTDERR: /usr/lib/rpm/mpi.req: line 55: mpi_compiler_for_dir[${MPI_PYTHON2_SITEARCH}]: bad array subscript BUILDSTDERR: /usr/lib/rpm/mpi.prov: line 53: mpi_compiler_for_dir[${MPI_PYTHON2_SITEARCH}]: bad array subscript BUILDSTDERR: /usr/lib/rpm/mpi.req: line 55: mpi_compiler_for_dir[${MPI_PYTHON2_SITEARCH}]: bad array subscript BUILDSTDERR: /usr/lib/rpm/mpi.prov: line 53: mpi_compiler_for_dir[${MPI_PYTHON2_SITEARCH}]: bad array subscript BUILDSTDERR: /usr/lib/rpm/mpi.req: line 55: mpi_compiler_for_dir[${MPI_PYTHON2_SITEARCH}]: bad array subscript BUILDSTDERR: /usr/lib/rpm/mpi.prov: line 53: mpi_compiler_for_dir[${MPI_PYTHON2_SITEARCH}]: bad array subscript BUILDSTDERR: /usr/lib/rpm/mpi.req: line 55: mpi_compiler_for_dir[${MPI_PYTHON2_SITEARCH}]: bad array subscript BUILDSTDERR: /usr/lib/rpm/mpi.prov: line 53: mpi_compiler_for_dir[${MPI_PYTHON2_SITEARCH}]: bad array subscript BUILDSTDERR: /usr/lib/rpm/mpi.req: line 55: mpi_compiler_for_dir[${MPI_PYTHON2_SITEARCH}]: bad array subscript BUILDSTDERR: /usr/lib/rpm/mpi.prov: line 53: mpi_compiler_for_dir[${MPI_PYTHON2_SITEARCH}]: bad array subscript BUILDSTDERR: /usr/lib/rpm/mpi.req: line 55: mpi_compiler_for_dir[${MPI_PYTHON2_SITEARCH}]: bad array subscript BUILDSTDERR: /usr/lib/rpm/mpi.prov: line 53: mpi_compiler_for_dir[${MPI_PYTHON2_SITEARCH}]: bad array subscript BUILDSTDERR: /usr/lib/rpm/mpi.req: line 55: mpi_compiler_for_dir[${MPI_PYTHON2_SITEARCH}]: bad array subscript Provides: openmx-openmpi = 3.8.5-3.el7 openmx-openmpi(x86-64) = 3.8.5-3.el7 Requires(rpmlib): rpmlib(CompressedFileNames) <= 3.0.4-1 rpmlib(FileDigests) <= 4.6.0-1 rpmlib(PayloadFilesHavePrefix) <= 4.0-1 Requires: libc.so.6()(64bit) libc.so.6(GLIBC_2.14)(64bit) libc.so.6(GLIBC_2.2.5)(64bit) libc.so.6(GLIBC_2.3)(64bit) libc.so.6(GLIBC_2.3.4)(64bit) libc.so.6(GLIBC_2.4)(64bit) libc.so.6(GLIBC_2.7)(64bit) libfftw3.so.3()(64bit) libgcc_s.so.1()(64bit) libgcc_s.so.1(GCC_3.3.1)(64bit) libgfortran.so.3()(64bit) libgfortran.so.3(GFORTRAN_1.0)(64bit) libgfortran.so.3(GFORTRAN_1.4)(64bit) libgomp.so.1()(64bit) libgomp.so.1(GOMP_1.0)(64bit) libgomp.so.1(OMP_1.0)(64bit) libgomp.so.1(OMP_2.0)(64bit) libm.so.6()(64bit) libm.so.6(GLIBC_2.2.5)(64bit) libmpi.so.40()(64bit) libmpi_mpifh.so.40()(64bit) libmpi_usempi.so.40()(64bit) libopenblas.so.0()(64bit) libpthread.so.0()(64bit) libpthread.so.0(GLIBC_2.2.5)(64bit) rtld(GNU_HASH) Processing files: openmx-mpich-3.8.5-3.el7.x86_64 BUILDSTDERR: /usr/lib/rpm/mpi.prov: line 53: mpi_compiler_for_dir[${MPI_PYTHON2_SITEARCH}]: bad array subscript BUILDSTDERR: /usr/lib/rpm/mpi.req: line 55: mpi_compiler_for_dir[${MPI_PYTHON2_SITEARCH}]: bad array subscript BUILDSTDERR: /usr/lib/rpm/mpi.prov: line 53: mpi_compiler_for_dir[${MPI_PYTHON2_SITEARCH}]: bad array subscript BUILDSTDERR: /usr/lib/rpm/mpi.req: line 55: mpi_compiler_for_dir[${MPI_PYTHON2_SITEARCH}]: bad array subscript BUILDSTDERR: /usr/lib/rpm/mpi.prov: line 53: mpi_compiler_for_dir[${MPI_PYTHON2_SITEARCH}]: bad array subscript BUILDSTDERR: /usr/lib/rpm/mpi.req: line 55: mpi_compiler_for_dir[${MPI_PYTHON2_SITEARCH}]: bad array subscript BUILDSTDERR: /usr/lib/rpm/mpi.prov: line 53: mpi_compiler_for_dir[${MPI_PYTHON2_SITEARCH}]: bad array subscript BUILDSTDERR: /usr/lib/rpm/mpi.req: line 55: mpi_compiler_for_dir[${MPI_PYTHON2_SITEARCH}]: bad array subscript BUILDSTDERR: /usr/lib/rpm/mpi.prov: line 53: mpi_compiler_for_dir[${MPI_PYTHON2_SITEARCH}]: bad array subscript BUILDSTDERR: /usr/lib/rpm/mpi.req: line 55: mpi_compiler_for_dir[${MPI_PYTHON2_SITEARCH}]: bad array subscript BUILDSTDERR: /usr/lib/rpm/mpi.prov: line 53: mpi_compiler_for_dir[${MPI_PYTHON2_SITEARCH}]: bad array subscript BUILDSTDERR: /usr/lib/rpm/mpi.req: line 55: mpi_compiler_for_dir[${MPI_PYTHON2_SITEARCH}]: bad array subscript BUILDSTDERR: /usr/lib/rpm/mpi.prov: line 53: mpi_compiler_for_dir[${MPI_PYTHON2_SITEARCH}]: bad array subscript BUILDSTDERR: /usr/lib/rpm/mpi.req: line 55: mpi_compiler_for_dir[${MPI_PYTHON2_SITEARCH}]: bad array subscript BUILDSTDERR: /usr/lib/rpm/mpi.prov: line 53: mpi_compiler_for_dir[${MPI_PYTHON2_SITEARCH}]: bad array subscript BUILDSTDERR: /usr/lib/rpm/mpi.req: line 55: mpi_compiler_for_dir[${MPI_PYTHON2_SITEARCH}]: bad array subscript Provides: openmx-mpich = 3.8.5-3.el7 openmx-mpich(x86-64) = 3.8.5-3.el7 Requires(rpmlib): rpmlib(CompressedFileNames) <= 3.0.4-1 rpmlib(FileDigests) <= 4.6.0-1 rpmlib(PayloadFilesHavePrefix) <= 4.0-1 Requires: libc.so.6()(64bit) libc.so.6(GLIBC_2.14)(64bit) libc.so.6(GLIBC_2.2.5)(64bit) libc.so.6(GLIBC_2.3)(64bit) libc.so.6(GLIBC_2.3.4)(64bit) libc.so.6(GLIBC_2.4)(64bit) libc.so.6(GLIBC_2.7)(64bit) libfftw3.so.3()(64bit) libgcc_s.so.1()(64bit) libgcc_s.so.1(GCC_3.3.1)(64bit) libgfortran.so.3()(64bit) libgfortran.so.3(GFORTRAN_1.0)(64bit) libgfortran.so.3(GFORTRAN_1.4)(64bit) libgomp.so.1()(64bit) libgomp.so.1(GOMP_1.0)(64bit) libgomp.so.1(OMP_1.0)(64bit) libgomp.so.1(OMP_2.0)(64bit) libm.so.6()(64bit) libm.so.6(GLIBC_2.2.5)(64bit) libmpich.so.10()(64bit) libmpl.so.1()(64bit) libopa.so.1()(64bit) libopenblas.so.0()(64bit) libpthread.so.0()(64bit) libpthread.so.0(GLIBC_2.2.5)(64bit) librt.so.1()(64bit) rtld(GNU_HASH) Processing files: openmx-data-3.8.5-3.el7.noarch Executing(%license): /bin/sh -e /var/tmp/rpm-tmp.eqjmh9 + umask 022 + cd /builddir/build/BUILD + cd openmx3.8 + LICENSEDIR=/builddir/build/BUILDROOT/openmx-3.8.5-3.el7.x86_64/usr/share/licenses/openmx-data-3.8.5 + export LICENSEDIR + /usr/bin/mkdir -p /builddir/build/BUILDROOT/openmx-3.8.5-3.el7.x86_64/usr/share/licenses/openmx-data-3.8.5 + cp -pr COPYING /builddir/build/BUILDROOT/openmx-3.8.5-3.el7.x86_64/usr/share/licenses/openmx-data-3.8.5 + cp -pr LICENSE /builddir/build/BUILDROOT/openmx-3.8.5-3.el7.x86_64/usr/share/licenses/openmx-data-3.8.5 + exit 0 Provides: openmx-data = 3.8.5-3.el7 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.el7.noarch Executing(%license): /bin/sh -e /var/tmp/rpm-tmp.0cUOEX + umask 022 + cd /builddir/build/BUILD + cd openmx3.8 + LICENSEDIR=/builddir/build/BUILDROOT/openmx-3.8.5-3.el7.x86_64/usr/share/licenses/openmx-common-3.8.5 + export LICENSEDIR + /usr/bin/mkdir -p /builddir/build/BUILDROOT/openmx-3.8.5-3.el7.x86_64/usr/share/licenses/openmx-common-3.8.5 + cp -pr COPYING /builddir/build/BUILDROOT/openmx-3.8.5-3.el7.x86_64/usr/share/licenses/openmx-common-3.8.5 + cp -pr LICENSE /builddir/build/BUILDROOT/openmx-3.8.5-3.el7.x86_64/usr/share/licenses/openmx-common-3.8.5 + exit 0 Provides: openmx-common = 3.8.5-3.el7 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.el7.x86_64 Provides: openmx-debuginfo = 3.8.5-3.el7 openmx-debuginfo(x86-64) = 3.8.5-3.el7 Requires(rpmlib): rpmlib(FileDigests) <= 4.6.0-1 rpmlib(PayloadFilesHavePrefix) <= 4.0-1 rpmlib(CompressedFileNames) <= 3.0.4-1 Checking for unpackaged file(s): /usr/lib/rpm/check-files /builddir/build/BUILDROOT/openmx-3.8.5-3.el7.x86_64 Wrote: /builddir/build/RPMS/openmx-openmpi-3.8.5-3.el7.x86_64.rpm Wrote: /builddir/build/RPMS/openmx-mpich-3.8.5-3.el7.x86_64.rpm Wrote: /builddir/build/RPMS/openmx-data-3.8.5-3.el7.noarch.rpm Wrote: /builddir/build/RPMS/openmx-common-3.8.5-3.el7.noarch.rpm Wrote: /builddir/build/RPMS/openmx-debuginfo-3.8.5-3.el7.x86_64.rpm Executing(%clean): /bin/sh -e /var/tmp/rpm-tmp.Xyw3Eu + umask 022 + cd /builddir/build/BUILD + cd openmx3.8 + /usr/bin/rm -rf /builddir/build/BUILDROOT/openmx-3.8.5-3.el7.x86_64 + exit 0 Child return code was: 0