#PBS -l nodes=4:ppn=24 #PBS -V #!/bin/sh # run from directory where this script is cd `echo $0 | sed 's/\(.*\)\/.*/\1/'` # extract pathname EXAMPLE_DIR=/home2/amitp/espresso/test/12442/RbSm2/spin # check whether echo has the -e option if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi # set the needed environment variables . /home2/amitp/espresso/environment_variables # required executables and pseudopotentials BIN_LIST="pw.x fermi_velocity.x projwfc.x fermi_proj.x bands.x dos.x fs.x" #PSEUDO_LIST="Mg.pbe-n-kjpaw_psl.0.3.0.upf B.pbe-n-kjpaw_psl.0.1.upf" for DIR in "$TMP_DIR" "$EXAMPLE_DIR/safm_BS" ; do if test ! -d $DIR ; then mkdir $DIR fi done cd $EXAMPLE_DIR/safm_BS # how to run executables PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX" PROJWFC_COMMAND="$PARA_PREFIX $BIN_DIR/projwfc.x $PARA_POSTFIX" FERMI_PROJ_COMMAND="$BIN_DIR/fermi_proj.x " FERMI_VELOCITY_COMMAND="$BIN_DIR/fermi_velocity.x " BANDS_COMMAND="$PARA_PREFIX $BIN_DIR/bands.x $PARA_POSTFIX" DOS_COMMAND="$PARA_PREFIX $BIN_DIR/dos.x $PARA_POSTFIX" FS_COMMAND="$PARA_PREFIX $BIN_DIR/fs.x $PARA_POSTFIX" PP_COMMAND="$PARA_PREFIX $BIN_DIR/pp.x $PARA_POSTFIX" $ECHO $ECHO " running pw.x as: $PW_COMMAND" $ECHO " running projwfc.x as: $PROJWFC_COMMAND" $ECHO " running fermi_velocity.x as: $FERMI_VELOCITY_COMMAND" $ECHO " running fermi_proj.x as: $FERMI_PROJ_COMMAND" $ECHO " running bands.x as: $BANDS_COMMAND" $ECHO " running dos.x as: $DOS_COMMAND" $ECHO " running fs.x as: $FS_COMMAND" $ECHO " running pp.x as: $PP_COMMAND" $ECHO ## =================================================== NAME='RbSm2' ## =================================================== #***************************************************** # running self-consistent calculation #***************************************************** cat > $NAME.scf << EOF &control calculation='scf' restart_mode='from_scratch', pseudo_dir ='/home2/amitp/espresso/pseudo' outdir='./' prefix='12442' tprnfor = .true. tstress = .true. max_seconds = 777600 / &system ibrav = 0, nat= 52, ntyp= 6, occupations='smearing', degauss=0.01 nspin=2 ecutwfc = 60, starting_magnetization(1)= 0.67, starting_magnetization(2)= -0.67, starting_magnetization(3)= 0.0, starting_magnetization(4)= 0.0, starting_magnetization(5)= 0.0, starting_magnetization(6)= 0.0, / &electrons electron_maxstep = 1000 mixing_beta = 0.1, conv_thr = 1.0D-8, diagonalization='david', / ATOMIC_SPECIES Fe1 55.845 Fe.pbe-spn-kjpaw_psl.1.0.0.UPF Fe2 55.845 Fe.pbe-spn-kjpaw_psl.1.0.0.UPF As 74.922 As.pbe-n-kjpaw_psl.1.0.0.UPF Rb 85.468 Rb.pbe-spn-kjpaw_psl.1.0.0.UPF O 15.999 O.pbe-n-kjpaw_psl.1.0.0.UPF Sm 150.36 Sm.pbe-spdn-kjpaw_psl.1.0.0.UPF CELL_PARAMETERS {angstrom} 5.5449000000 0.0000000000 0.0000000000 0.0000000000 5.5449000000 0.0000000000 0.0000000000 0.0000000000 31.381000000 ATOMIC_POSITIONS (crystal) Rb 0.000000000 0.000000000 0.000000000 Rb 0.000000000 0.500000008 0.500000000 Rb 0.500000019 0.500000000 0.000000000 Rb 0.500000010 0.000000000 0.500000000 Sm 0.000000000 0.000000000 0.712699984 Sm -0.000000000 0.500000016 0.212700014 Sm 0.499999998 0.499999980 0.712699984 Sm 0.500000012 -0.000000000 0.212700014 Sm 0.000000000 0.000000000 0.287299986 Sm -0.000000000 0.500000000 0.787300016 Sm 0.500000018 0.499999992 0.287299986 Sm 0.500000009 -0.000000000 0.787300016 As -0.000000000 -0.000000000 0.570700068 As -0.000000000 0.499999992 0.070700053 As 0.500000019 0.499999999 0.570700068 As 0.499999990 -0.000000000 0.070700053 As -0.000000000 -0.000000000 0.429300023 As 0.000000000 0.499999981 0.929299993 As 0.500000040 0.500000016 0.429300023 As 0.499999988 0.000000000 0.929299993 As -0.000000000 0.000000000 0.157500003 As -0.000000000 0.500000016 0.657500033 As 0.500000030 0.500000009 0.157500003 As 0.500000020 -0.000000000 0.657500033 As 0.000000000 -0.000000000 0.842499967 As -0.000000000 0.499999999 0.342499967 As 0.500000029 0.500000007 0.842499967 As 0.500000000 0.000000000 0.342499967 Fe1 0.250000008 0.750000025 0.113099980 Fe1 0.249999999 0.249999990 0.613100003 Fe2 0.749999989 0.250000004 0.113099980 Fe2 0.749999976 0.750000033 0.613100003 Fe1 0.250000010 0.250000004 0.113099995 Fe1 0.249999997 0.750000033 0.613100003 Fe2 0.750000008 0.750000025 0.113099995 Fe2 0.749999956 0.249999990 0.613100003 Fe2 0.250000019 0.250000004 0.386899997 Fe2 0.250000006 0.750000033 0.886899997 Fe1 0.749999974 0.750000026 0.386899997 Fe1 0.750000008 0.249999990 0.886899997 Fe2 0.250000039 0.750000026 0.386899997 Fe2 0.250000029 0.249999990 0.886899997 Fe1 0.749999955 0.250000004 0.386899997 Fe1 0.750000027 0.750000033 0.886899997 O 0.250000013 0.750000025 0.250000000 O 0.250000003 0.249999990 0.750000030 O 0.749999972 0.250000004 0.250000000 O 0.750000044 0.750000033 0.750000030 O 0.249999993 0.249999982 0.249999970 O 0.249999980 0.750000033 0.750000030 O 0.749999991 0.750000025 0.249999970 O 0.750000025 0.249999969 0.750000030 K_POINTS (automatic) 10 10 2 0 0 0 EOF $ECHO " running scf calculation ..\c" $PW_COMMAND < $NAME.scf > scf.out check_failure $? $ECHO " done" $ECHO #------------------------------------------------------------------------------------------ # end of self-consistent calculation #----------------------------------------------------------------------------- #***************************************************** # running non self-consistent calculation #***************************************************** cat > $NAME.nscf << EOF &control calculation='nscf' restart_mode='from_scratch', pseudo_dir ='/home2/amitp/espresso/pseudo' outdir='./' prefix='12442' / &system ibrav = 0, nat= 52, ntyp= 6, occupations='smearing', degauss=0.01 nspin=2 ecutwfc = 60, starting_magnetization(1)= 0.67, starting_magnetization(2)= -0.67, starting_magnetization(3)= 0.0, starting_magnetization(4)= 0.0, starting_magnetization(5)= 0.0, starting_magnetization(6)= 0.0, / &electrons electron_maxstep = 1000 mixing_beta = 0.1, conv_thr = 1.0D-8, diagonalization='david', / ATOMIC_SPECIES Fe1 55.845 Fe.pbe-spn-kjpaw_psl.1.0.0.UPF Fe2 55.845 Fe.pbe-spn-kjpaw_psl.1.0.0.UPF As 74.922 As.pbe-n-kjpaw_psl.1.0.0.UPF Rb 85.468 Rb.pbe-spn-kjpaw_psl.1.0.0.UPF O 15.999 O.pbe-n-kjpaw_psl.1.0.0.UPF Sm 150.36 Sm.pbe-spdn-kjpaw_psl.1.0.0.UPF CELL_PARAMETERS {angstrom} 5.5449000000 0.0000000000 0.0000000000 0.0000000000 5.5449000000 0.0000000000 0.0000000000 0.0000000000 31.381000000 ATOMIC_POSITIONS (crystal) Rb 0.000000000 0.000000000 0.000000000 Rb 0.000000000 0.500000008 0.500000000 Rb 0.500000019 0.500000000 0.000000000 Rb 0.500000010 0.000000000 0.500000000 Sm 0.000000000 0.000000000 0.712699984 Sm -0.000000000 0.500000016 0.212700014 Sm 0.499999998 0.499999980 0.712699984 Sm 0.500000012 -0.000000000 0.212700014 Sm 0.000000000 0.000000000 0.287299986 Sm -0.000000000 0.500000000 0.787300016 Sm 0.500000018 0.499999992 0.287299986 Sm 0.500000009 -0.000000000 0.787300016 As -0.000000000 -0.000000000 0.570700068 As -0.000000000 0.499999992 0.070700053 As 0.500000019 0.499999999 0.570700068 As 0.499999990 -0.000000000 0.070700053 As -0.000000000 -0.000000000 0.429300023 As 0.000000000 0.499999981 0.929299993 As 0.500000040 0.500000016 0.429300023 As 0.499999988 0.000000000 0.929299993 As -0.000000000 0.000000000 0.157500003 As -0.000000000 0.500000016 0.657500033 As 0.500000030 0.500000009 0.157500003 As 0.500000020 -0.000000000 0.657500033 As 0.000000000 -0.000000000 0.842499967 As -0.000000000 0.499999999 0.342499967 As 0.500000029 0.500000007 0.842499967 As 0.500000000 0.000000000 0.342499967 Fe1 0.250000008 0.750000025 0.113099980 Fe1 0.249999999 0.249999990 0.613100003 Fe2 0.749999989 0.250000004 0.113099980 Fe2 0.749999976 0.750000033 0.613100003 Fe1 0.250000010 0.250000004 0.113099995 Fe1 0.249999997 0.750000033 0.613100003 Fe2 0.750000008 0.750000025 0.113099995 Fe2 0.749999956 0.249999990 0.613100003 Fe2 0.250000019 0.250000004 0.386899997 Fe2 0.250000006 0.750000033 0.886899997 Fe1 0.749999974 0.750000026 0.386899997 Fe1 0.750000008 0.249999990 0.886899997 Fe2 0.250000039 0.750000026 0.386899997 Fe2 0.250000029 0.249999990 0.886899997 Fe1 0.749999955 0.250000004 0.386899997 Fe1 0.750000027 0.750000033 0.886899997 O 0.250000013 0.750000025 0.250000000 O 0.250000003 0.249999990 0.750000030 O 0.749999972 0.250000004 0.250000000 O 0.750000044 0.750000033 0.750000030 O 0.249999993 0.249999982 0.249999970 O 0.249999980 0.750000033 0.750000030 O 0.749999991 0.750000025 0.249999970 O 0.750000025 0.249999969 0.750000030 K_POINTS (automatic) 15 15 3 0 0 0 EOF $ECHO " running nscf calculation ..\c" $PW_COMMAND < $NAME.nscf > nscf.out check_failure $? $ECHO " done" $ECHO #***************************************************** # band structure calculation along IBZ #***************************************************** cat > bands.in << EOF &control calculation='bands' restart_mode='from_scratch' pseudo_dir ='/home2/amitp/espresso/pseudo' outdir='./' prefix='12442' / &system ibrav = 0, nat= 52, ntyp= 6, occupations='smearing', degauss=0.01 nspin=2 ecutwfc = 60, starting_magnetization(1)= 0.67, starting_magnetization(2)= -0.67, starting_magnetization(3)= 0.0, starting_magnetization(4)= 0.0, starting_magnetization(5)= 0.0, starting_magnetization(6)= 0.0, / &electrons electron_maxstep = 1000 mixing_beta = 0.1, conv_thr = 1.0D-8, diagonalization='david', / ATOMIC_SPECIES Fe1 55.845 Fe.pbe-spn-kjpaw_psl.1.0.0.UPF Fe2 55.845 Fe.pbe-spn-kjpaw_psl.1.0.0.UPF As 74.922 As.pbe-n-kjpaw_psl.1.0.0.UPF Rb 85.468 Rb.pbe-spn-kjpaw_psl.1.0.0.UPF O 15.999 O.pbe-n-kjpaw_psl.1.0.0.UPF Sm 150.36 Sm.pbe-spdn-kjpaw_psl.1.0.0.UPF CELL_PARAMETERS {angstrom} 5.5449000000 0.0000000000 0.0000000000 0.0000000000 5.5449000000 0.0000000000 0.0000000000 0.0000000000 31.381000000 ATOMIC_POSITIONS (crystal) Rb 0.000000000 0.000000000 0.000000000 Rb 0.000000000 0.500000008 0.500000000 Rb 0.500000019 0.500000000 0.000000000 Rb 0.500000010 0.000000000 0.500000000 Sm 0.000000000 0.000000000 0.712699984 Sm -0.000000000 0.500000016 0.212700014 Sm 0.499999998 0.499999980 0.712699984 Sm 0.500000012 -0.000000000 0.212700014 Sm 0.000000000 0.000000000 0.287299986 Sm -0.000000000 0.500000000 0.787300016 Sm 0.500000018 0.499999992 0.287299986 Sm 0.500000009 -0.000000000 0.787300016 As -0.000000000 -0.000000000 0.570700068 As -0.000000000 0.499999992 0.070700053 As 0.500000019 0.499999999 0.570700068 As 0.499999990 -0.000000000 0.070700053 As -0.000000000 -0.000000000 0.429300023 As 0.000000000 0.499999981 0.929299993 As 0.500000040 0.500000016 0.429300023 As 0.499999988 0.000000000 0.929299993 As -0.000000000 0.000000000 0.157500003 As -0.000000000 0.500000016 0.657500033 As 0.500000030 0.500000009 0.157500003 As 0.500000020 -0.000000000 0.657500033 As 0.000000000 -0.000000000 0.842499967 As -0.000000000 0.499999999 0.342499967 As 0.500000029 0.500000007 0.842499967 As 0.500000000 0.000000000 0.342499967 Fe1 0.250000008 0.750000025 0.113099980 Fe1 0.249999999 0.249999990 0.613100003 Fe2 0.749999989 0.250000004 0.113099980 Fe2 0.749999976 0.750000033 0.613100003 Fe1 0.250000010 0.250000004 0.113099995 Fe1 0.249999997 0.750000033 0.613100003 Fe2 0.750000008 0.750000025 0.113099995 Fe2 0.749999956 0.249999990 0.613100003 Fe2 0.250000019 0.250000004 0.386899997 Fe2 0.250000006 0.750000033 0.886899997 Fe1 0.749999974 0.750000026 0.386899997 Fe1 0.750000008 0.249999990 0.886899997 Fe2 0.250000039 0.750000026 0.386899997 Fe2 0.250000029 0.249999990 0.886899997 Fe1 0.749999955 0.250000004 0.386899997 Fe1 0.750000027 0.750000033 0.886899997 O 0.250000013 0.750000025 0.250000000 O 0.250000003 0.249999990 0.750000030 O 0.749999972 0.250000004 0.250000000 O 0.750000044 0.750000033 0.750000030 O 0.249999993 0.249999982 0.249999970 O 0.249999980 0.750000033 0.750000030 O 0.749999991 0.750000025 0.249999970 O 0.750000025 0.249999969 0.750000030 K_POINTS crystal 300 0.0000000000 0.0000000000 0.0000000000 1.0 0.0054347826 0.0054347826 0.0000000000 1.0 0.0108695652 0.0108695652 0.0000000000 1.0 0.0163043478 0.0163043478 0.0000000000 1.0 0.0217391304 0.0217391304 0.0000000000 1.0 0.0271739130 0.0271739130 0.0000000000 1.0 0.0326086957 0.0326086957 0.0000000000 1.0 0.0380434783 0.0380434783 0.0000000000 1.0 0.0434782609 0.0434782609 0.0000000000 1.0 0.0489130435 0.0489130435 0.0000000000 1.0 0.0543478261 0.0543478261 0.0000000000 1.0 0.0597826087 0.0597826087 0.0000000000 1.0 0.0652173913 0.0652173913 0.0000000000 1.0 0.0706521739 0.0706521739 0.0000000000 1.0 0.0760869565 0.0760869565 0.0000000000 1.0 0.0815217391 0.0815217391 0.0000000000 1.0 0.0869565217 0.0869565217 0.0000000000 1.0 0.0923913043 0.0923913043 0.0000000000 1.0 0.0978260870 0.0978260870 0.0000000000 1.0 0.1032608696 0.1032608696 0.0000000000 1.0 0.1086956522 0.1086956522 0.0000000000 1.0 0.1141304348 0.1141304348 0.0000000000 1.0 0.1195652174 0.1195652174 0.0000000000 1.0 0.1250000000 0.1250000000 0.0000000000 1.0 0.1304347826 0.1304347826 0.0000000000 1.0 0.1358695652 0.1358695652 0.0000000000 1.0 0.1413043478 0.1413043478 0.0000000000 1.0 0.1467391304 0.1467391304 0.0000000000 1.0 0.1521739130 0.1521739130 0.0000000000 1.0 0.1576086957 0.1576086957 0.0000000000 1.0 0.1630434783 0.1630434783 0.0000000000 1.0 0.1684782609 0.1684782609 0.0000000000 1.0 0.1739130435 0.1739130435 0.0000000000 1.0 0.1793478261 0.1793478261 0.0000000000 1.0 0.1847826087 0.1847826087 0.0000000000 1.0 0.1902173913 0.1902173913 0.0000000000 1.0 0.1956521739 0.1956521739 0.0000000000 1.0 0.2010869565 0.2010869565 0.0000000000 1.0 0.2065217391 0.2065217391 0.0000000000 1.0 0.2119565217 0.2119565217 0.0000000000 1.0 0.2173913043 0.2173913043 0.0000000000 1.0 0.2228260870 0.2228260870 0.0000000000 1.0 0.2282608696 0.2282608696 0.0000000000 1.0 0.2336956522 0.2336956522 0.0000000000 1.0 0.2391304348 0.2391304348 0.0000000000 1.0 0.2445652174 0.2445652174 0.0000000000 1.0 0.2500000000 0.2500000000 0.0000000000 1.0 0.2554347826 0.2554347826 0.0000000000 1.0 0.2608695652 0.2608695652 0.0000000000 1.0 0.2663043478 0.2663043478 0.0000000000 1.0 0.2717391304 0.2717391304 0.0000000000 1.0 0.2771739130 0.2771739130 0.0000000000 1.0 0.2826086957 0.2826086957 0.0000000000 1.0 0.2880434783 0.2880434783 0.0000000000 1.0 0.2934782609 0.2934782609 0.0000000000 1.0 0.2989130435 0.2989130435 0.0000000000 1.0 0.3043478261 0.3043478261 0.0000000000 1.0 0.3097826087 0.3097826087 0.0000000000 1.0 0.3152173913 0.3152173913 0.0000000000 1.0 0.3206521739 0.3206521739 0.0000000000 1.0 0.3260869565 0.3260869565 0.0000000000 1.0 0.3315217391 0.3315217391 0.0000000000 1.0 0.3369565217 0.3369565217 0.0000000000 1.0 0.3423913043 0.3423913043 0.0000000000 1.0 0.3478260870 0.3478260870 0.0000000000 1.0 0.3532608696 0.3532608696 0.0000000000 1.0 0.3586956522 0.3586956522 0.0000000000 1.0 0.3641304348 0.3641304348 0.0000000000 1.0 0.3695652174 0.3695652174 0.0000000000 1.0 0.3750000000 0.3750000000 0.0000000000 1.0 0.3804347826 0.3804347826 0.0000000000 1.0 0.3858695652 0.3858695652 0.0000000000 1.0 0.3913043478 0.3913043478 0.0000000000 1.0 0.3967391304 0.3967391304 0.0000000000 1.0 0.4021739130 0.4021739130 0.0000000000 1.0 0.4076086957 0.4076086957 0.0000000000 1.0 0.4130434783 0.4130434783 0.0000000000 1.0 0.4184782609 0.4184782609 0.0000000000 1.0 0.4239130435 0.4239130435 0.0000000000 1.0 0.4293478261 0.4293478261 0.0000000000 1.0 0.4347826087 0.4347826087 0.0000000000 1.0 0.4402173913 0.4402173913 0.0000000000 1.0 0.4456521739 0.4456521739 0.0000000000 1.0 0.4510869565 0.4510869565 0.0000000000 1.0 0.4565217391 0.4565217391 0.0000000000 1.0 0.4619565217 0.4619565217 0.0000000000 1.0 0.4673913043 0.4673913043 0.0000000000 1.0 0.4728260870 0.4728260870 0.0000000000 1.0 0.4782608696 0.4782608696 0.0000000000 1.0 0.4836956522 0.4836956522 0.0000000000 1.0 0.4891304348 0.4891304348 0.0000000000 1.0 0.4945652174 0.4945652174 0.0000000000 1.0 0.5000000000 0.5000000000 0.0000000000 1.0 0.5000000000 0.4923076923 0.0000000000 1.0 0.5000000000 0.4846153846 0.0000000000 1.0 0.5000000000 0.4769230769 0.0000000000 1.0 0.5000000000 0.4692307692 0.0000000000 1.0 0.5000000000 0.4615384615 0.0000000000 1.0 0.5000000000 0.4538461538 0.0000000000 1.0 0.5000000000 0.4461538462 0.0000000000 1.0 0.5000000000 0.4384615385 0.0000000000 1.0 0.5000000000 0.4307692308 0.0000000000 1.0 0.5000000000 0.4230769231 0.0000000000 1.0 0.5000000000 0.4153846154 0.0000000000 1.0 0.5000000000 0.4076923077 0.0000000000 1.0 0.5000000000 0.4000000000 0.0000000000 1.0 0.5000000000 0.3923076923 0.0000000000 1.0 0.5000000000 0.3846153846 0.0000000000 1.0 0.5000000000 0.3769230769 0.0000000000 1.0 0.5000000000 0.3692307692 0.0000000000 1.0 0.5000000000 0.3615384615 0.0000000000 1.0 0.5000000000 0.3538461538 0.0000000000 1.0 0.5000000000 0.3461538462 0.0000000000 1.0 0.5000000000 0.3384615385 0.0000000000 1.0 0.5000000000 0.3307692308 0.0000000000 1.0 0.5000000000 0.3230769231 0.0000000000 1.0 0.5000000000 0.3153846154 0.0000000000 1.0 0.5000000000 0.3076923077 0.0000000000 1.0 0.5000000000 0.3000000000 0.0000000000 1.0 0.5000000000 0.2923076923 0.0000000000 1.0 0.5000000000 0.2846153846 0.0000000000 1.0 0.5000000000 0.2769230769 0.0000000000 1.0 0.5000000000 0.2692307692 0.0000000000 1.0 0.5000000000 0.2615384615 0.0000000000 1.0 0.5000000000 0.2538461538 0.0000000000 1.0 0.5000000000 0.2461538462 0.0000000000 1.0 0.5000000000 0.2384615385 0.0000000000 1.0 0.5000000000 0.2307692308 0.0000000000 1.0 0.5000000000 0.2230769231 0.0000000000 1.0 0.5000000000 0.2153846154 0.0000000000 1.0 0.5000000000 0.2076923077 0.0000000000 1.0 0.5000000000 0.2000000000 0.0000000000 1.0 0.5000000000 0.1923076923 0.0000000000 1.0 0.5000000000 0.1846153846 0.0000000000 1.0 0.5000000000 0.1769230769 0.0000000000 1.0 0.5000000000 0.1692307692 0.0000000000 1.0 0.5000000000 0.1615384615 0.0000000000 1.0 0.5000000000 0.1538461538 0.0000000000 1.0 0.5000000000 0.1461538462 0.0000000000 1.0 0.5000000000 0.1384615385 0.0000000000 1.0 0.5000000000 0.1307692308 0.0000000000 1.0 0.5000000000 0.1230769231 0.0000000000 1.0 0.5000000000 0.1153846154 0.0000000000 1.0 0.5000000000 0.1076923077 0.0000000000 1.0 0.5000000000 0.1000000000 0.0000000000 1.0 0.5000000000 0.0923076923 0.0000000000 1.0 0.5000000000 0.0846153846 0.0000000000 1.0 0.5000000000 0.0769230769 0.0000000000 1.0 0.5000000000 0.0692307692 0.0000000000 1.0 0.5000000000 0.0615384615 0.0000000000 1.0 0.5000000000 0.0538461538 0.0000000000 1.0 0.5000000000 0.0461538462 0.0000000000 1.0 0.5000000000 0.0384615385 0.0000000000 1.0 0.5000000000 0.0307692308 0.0000000000 1.0 0.5000000000 0.0230769231 0.0000000000 1.0 0.5000000000 0.0153846154 0.0000000000 1.0 0.5000000000 0.0076923077 0.0000000000 1.0 0.5000000000 0.0000000000 0.0000000000 1.0 0.4923076923 0.0000000000 0.0000000000 1.0 0.4846153846 0.0000000000 0.0000000000 1.0 0.4769230769 0.0000000000 0.0000000000 1.0 0.4692307692 0.0000000000 0.0000000000 1.0 0.4615384615 0.0000000000 0.0000000000 1.0 0.4538461538 0.0000000000 0.0000000000 1.0 0.4461538462 0.0000000000 0.0000000000 1.0 0.4384615385 0.0000000000 0.0000000000 1.0 0.4307692308 0.0000000000 0.0000000000 1.0 0.4230769231 0.0000000000 0.0000000000 1.0 0.4153846154 0.0000000000 0.0000000000 1.0 0.4076923077 0.0000000000 0.0000000000 1.0 0.4000000000 0.0000000000 0.0000000000 1.0 0.3923076923 0.0000000000 0.0000000000 1.0 0.3846153846 0.0000000000 0.0000000000 1.0 0.3769230769 0.0000000000 0.0000000000 1.0 0.3692307692 0.0000000000 0.0000000000 1.0 0.3615384615 0.0000000000 0.0000000000 1.0 0.3538461538 0.0000000000 0.0000000000 1.0 0.3461538462 0.0000000000 0.0000000000 1.0 0.3384615385 0.0000000000 0.0000000000 1.0 0.3307692308 0.0000000000 0.0000000000 1.0 0.3230769231 0.0000000000 0.0000000000 1.0 0.3153846154 0.0000000000 0.0000000000 1.0 0.3076923077 0.0000000000 0.0000000000 1.0 0.3000000000 0.0000000000 0.0000000000 1.0 0.2923076923 0.0000000000 0.0000000000 1.0 0.2846153846 0.0000000000 0.0000000000 1.0 0.2769230769 0.0000000000 0.0000000000 1.0 0.2692307692 0.0000000000 0.0000000000 1.0 0.2615384615 0.0000000000 0.0000000000 1.0 0.2538461538 0.0000000000 0.0000000000 1.0 0.2461538462 0.0000000000 0.0000000000 1.0 0.2384615385 0.0000000000 0.0000000000 1.0 0.2307692308 0.0000000000 0.0000000000 1.0 0.2230769231 0.0000000000 0.0000000000 1.0 0.2153846154 0.0000000000 0.0000000000 1.0 0.2076923077 0.0000000000 0.0000000000 1.0 0.2000000000 0.0000000000 0.0000000000 1.0 0.1923076923 0.0000000000 0.0000000000 1.0 0.1846153846 0.0000000000 0.0000000000 1.0 0.1769230769 0.0000000000 0.0000000000 1.0 0.1692307692 0.0000000000 0.0000000000 1.0 0.1615384615 0.0000000000 0.0000000000 1.0 0.1538461538 0.0000000000 0.0000000000 1.0 0.1461538462 0.0000000000 0.0000000000 1.0 0.1384615385 0.0000000000 0.0000000000 1.0 0.1307692308 0.0000000000 0.0000000000 1.0 0.1230769231 0.0000000000 0.0000000000 1.0 0.1153846154 0.0000000000 0.0000000000 1.0 0.1076923077 0.0000000000 0.0000000000 1.0 0.1000000000 0.0000000000 0.0000000000 1.0 0.0923076923 0.0000000000 0.0000000000 1.0 0.0846153846 0.0000000000 0.0000000000 1.0 0.0769230769 0.0000000000 0.0000000000 1.0 0.0692307692 0.0000000000 0.0000000000 1.0 0.0615384615 0.0000000000 0.0000000000 1.0 0.0538461538 0.0000000000 0.0000000000 1.0 0.0461538462 0.0000000000 0.0000000000 1.0 0.0384615385 0.0000000000 0.0000000000 1.0 0.0307692308 0.0000000000 0.0000000000 1.0 0.0230769231 0.0000000000 0.0000000000 1.0 0.0153846154 0.0000000000 0.0000000000 1.0 0.0076923077 0.0000000000 0.0000000000 1.0 0.0000000000 0.0000000000 0.0000000000 1.0 0.0000000000 0.0000000000 0.0454545455 1.0 0.0000000000 0.0000000000 0.0909090909 1.0 0.0000000000 0.0000000000 0.1363636364 1.0 0.0000000000 0.0000000000 0.1818181818 1.0 0.0000000000 0.0000000000 0.2272727273 1.0 0.0000000000 0.0000000000 0.2727272727 1.0 0.0000000000 0.0000000000 0.3181818182 1.0 0.0000000000 0.0000000000 0.3636363636 1.0 0.0000000000 0.0000000000 0.4090909091 1.0 0.0000000000 0.0000000000 0.4545454545 1.0 0.0000000000 0.0000000000 0.5000000000 1.0 0.0075757576 0.0000000000 0.4924242424 1.0 0.0151515152 0.0000000000 0.4848484848 1.0 0.0227272727 0.0000000000 0.4772727273 1.0 0.0303030303 0.0000000000 0.4696969697 1.0 0.0378787879 0.0000000000 0.4621212121 1.0 0.0454545455 0.0000000000 0.4545454545 1.0 0.0530303030 0.0000000000 0.4469696970 1.0 0.0606060606 0.0000000000 0.4393939394 1.0 0.0681818182 0.0000000000 0.4318181818 1.0 0.0757575758 0.0000000000 0.4242424242 1.0 0.0833333333 0.0000000000 0.4166666667 1.0 0.0909090909 0.0000000000 0.4090909091 1.0 0.0984848485 0.0000000000 0.4015151515 1.0 0.1060606061 0.0000000000 0.3939393939 1.0 0.1136363636 0.0000000000 0.3863636364 1.0 0.1212121212 0.0000000000 0.3787878788 1.0 0.1287878788 0.0000000000 0.3712121212 1.0 0.1363636364 0.0000000000 0.3636363636 1.0 0.1439393939 0.0000000000 0.3560606061 1.0 0.1515151515 0.0000000000 0.3484848485 1.0 0.1590909091 0.0000000000 0.3409090909 1.0 0.1666666667 0.0000000000 0.3333333333 1.0 0.1742424242 0.0000000000 0.3257575758 1.0 0.1818181818 0.0000000000 0.3181818182 1.0 0.1893939394 0.0000000000 0.3106060606 1.0 0.1969696970 0.0000000000 0.3030303030 1.0 0.2045454545 0.0000000000 0.2954545455 1.0 0.2121212121 0.0000000000 0.2878787879 1.0 0.2196969697 0.0000000000 0.2803030303 1.0 0.2272727273 0.0000000000 0.2727272727 1.0 0.2348484848 0.0000000000 0.2651515152 1.0 0.2424242424 0.0000000000 0.2575757576 1.0 0.2500000000 0.0000000000 0.2500000000 1.0 0.2575757576 0.0000000000 0.2424242424 1.0 0.2651515152 0.0000000000 0.2348484848 1.0 0.2727272727 0.0000000000 0.2272727273 1.0 0.2803030303 0.0000000000 0.2196969697 1.0 0.2878787879 0.0000000000 0.2121212121 1.0 0.2954545455 0.0000000000 0.2045454545 1.0 0.3030303030 0.0000000000 0.1969696970 1.0 0.3106060606 0.0000000000 0.1893939394 1.0 0.3181818182 0.0000000000 0.1818181818 1.0 0.3257575758 0.0000000000 0.1742424242 1.0 0.3333333333 0.0000000000 0.1666666667 1.0 0.3409090909 0.0000000000 0.1590909091 1.0 0.3484848485 0.0000000000 0.1515151515 1.0 0.3560606061 0.0000000000 0.1439393939 1.0 0.3636363636 0.0000000000 0.1363636364 1.0 0.3712121212 0.0000000000 0.1287878788 1.0 0.3787878788 0.0000000000 0.1212121212 1.0 0.3863636364 0.0000000000 0.1136363636 1.0 0.3939393939 0.0000000000 0.1060606061 1.0 0.4015151515 0.0000000000 0.0984848485 1.0 0.4090909091 0.0000000000 0.0909090909 1.0 0.4166666667 0.0000000000 0.0833333333 1.0 0.4242424242 0.0000000000 0.0757575758 1.0 0.4318181818 0.0000000000 0.0681818182 1.0 0.4393939394 0.0000000000 0.0606060606 1.0 0.4469696970 0.0000000000 0.0530303030 1.0 0.4545454545 0.0000000000 0.0454545455 1.0 0.4621212121 0.0000000000 0.0378787879 1.0 0.4696969697 0.0000000000 0.0303030303 1.0 0.4772727273 0.0000000000 0.0227272727 1.0 0.4848484848 0.0000000000 0.0151515152 1.0 0.4924242424 0.0000000000 0.0075757576 1.0 0.5000000000 0.0000000000 0.0000000000 1.0 EOF $ECHO " running bands calculation ..\c" $PW_COMMAND < bands.in > bands.out check_failure $? $ECHO " done" #------------------------------------------------------------------------------------------ # end of band calculation #------------------------------------------------------------------------------------------ #***************************************************** # band structure data extraction #***************************************************** cat > $NAME.bandup << EOF &BANDS filband= 'RbSm2.bandup.dat' prefix = '12442' outdir = './' spin_component = 1 / EOF $ECHO "performing symmetry analysis of bands ..\c" $BANDS_COMMAND < $NAME.bandup > bandup.out check_failure $? $ECHO " done" #------------------------------------------------------------------------------------------ # end of data extraction #------------------------------------------------------------------------------------------ #***************************************************** # band structure data extraction #***************************************************** cat > $NAME.banddn << EOF &BANDS filband= 'RbSm2.banddn.dat' prefix = '12442' outdir = './' spin_component = 2 / EOF $ECHO "performing symmetry analysis of bands ..\c" $BANDS_COMMAND < $NAME.banddn > banddn.out check_failure $? $ECHO " done" #------------------------------------------------------------------------------------------ # end of data extraction #------------------------------------------------------------------------------------------