[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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