[QE-users] SiteMagnetization: not enough elements
pokhriyalamit at rrcat.gov.in
pokhriyalamit at rrcat.gov.in
Wed Mar 15 06:25:25 CET 2023
Dear QE users,
I am getting an error at the beginning of bands.out file (scf.out and
nscf.out completed correctly). All the calculations (including
bands.out) run without any problem in QE-6.4; but in QE-7.1 for an
anti-ferromagnetic system with explicitly defined magnetic order, I am
getting following error in bands.out file:
Message from routine qes_read:scalmagsType:
SiteMagnetization: not enough elements
Message from routine qexsd_readschema :
error reading output_obj of xsd data file
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine read_conf_from_file (4):
fatal error reading xml file
Throughout the calculations I have used the same version 7.1 and got
none error while running the same file in 6.4. Moreover, i could not
find any error such as mismatched prefix name. What does it mean by
SiteMagnetization: not enough elements, although I have defined the
starting_magnetization for each element. I am getting the same error
using QE 7.1 in wan.out file while doing wannierisation for the same
system. There also nscf runs without a problem after scf. The input file
is attached herewith.
Thanks for your time.
with regards,
Amit Pokhriyal
Senior research fellow
RRCAT, Indore
-------------- next part --------------
#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
#------------------------------------------------------------------------------------------
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