[Pw_forum] Error in routine pw_readfile (1): error opening xml data file

[Ka Yi Tsang]

Dear Sir/Madam

    Please help!!!!!When I run the files, it got the following error:

*Error in routine pw_readfile (1): error opening xml data file*

My files:

#!/bin/sh

###############################################################################
##
##  HIGH VERBOSITY EXAMPLE
##
###############################################################################

# run from directory where this script is
cd `echo $0 | sed 's/\(.*\)\/.*/\1/'` # extract pathname
EXAMPLE_DIR=`pwd`

# check whether echo has the -e option
if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi

$ECHO
$ECHO "$EXAMPLE_DIR : starting"
$ECHO
$ECHO "This example tests pw.x with USPS and DFT+U in the noncollinear,
spin-orbit case."
$ECHO "It calculates the band structure of LiZnSb."
$ECHO

# set the needed environment variables
. ../../../environment_variables

# required executables and pseudopotentials
BIN_LIST="pw.x"
PSEUDO_LIST="Li.pw91-n-van.UPF,Zn.pw91-n-van.UPF,Sb.pw91-n-van.UPF "

$ECHO
$ECHO "  executables directory: $BIN_DIR"
$ECHO "  pseudo directory:      $PSEUDO_DIR"
$ECHO "  temporary directory:   $TMP_DIR"
$ECHO "  checking that needed directories and files exist...\c"

# check for directories
for DIR in "$BIN_DIR" "$PSEUDO_DIR" ; do
    if test ! -d $DIR ; then
        $ECHO
        $ECHO "ERROR: $DIR not existent or not a directory"
        $ECHO "Aborting"
        exit 1
    fi
done
for DIR in "$TMP_DIR" "$EXAMPLE_DIR/results" ; do
    if test ! -d $DIR ; then
        mkdir $DIR
    fi
done
cd $EXAMPLE_DIR/results

# check for executables
for FILE in $BIN_LIST ; do
    if test ! -x $BIN_DIR/$FILE ; then
        $ECHO
        $ECHO "ERROR: $BIN_DIR/$FILE not existent or not executable"
        $ECHO "Aborting"
        exit 1
    fi
done

# check for pseudopotentials
for FILE in $PSEUDO_LIST ; do
    if test ! -r $PSEUDO_DIR/$FILE ; then
       $ECHO
       $ECHO "Downloading $FILE to $PSEUDO_DIR...\c"
            $WGET $PSEUDO_DIR/$FILE $NETWORK_PSEUDO/$FILE 2> /dev/null
    fi
    if test $? != 0; then
        $ECHO
        $ECHO "ERROR: $PSEUDO_DIR/$FILE not existent or not readable"
        $ECHO "Aborting"
        exit 1
    fi
done
$ECHO " done"

# how to run executables
PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX"
$ECHO
$ECHO "  running pw.x     as: $PW_COMMAND"
$ECHO

# self-consistent calculation for bcc-Fe with fully relativistic US-PP
cat > bands.in << EOF
 &control
    calculation='bands' ,
    restart_mode='from_scratch' ,
    prefix='sample' ,
    pseudo_dir = '$PSEUDO_DIR/',
    outdir='$TMP_DIR/'
 /
 &system
 ibrav= 4
celldm(1) = 4.428346,
celldm(3) = 1.616938,
nat = 6,
ntyp = 3,
    ecutwfc = 20,
    occupations='fixed',
    degauss=0.000
    input_dft='pbe'
    london=.true.
 /
 &electrons
    conv_thr = 1.0e-12
    electron_maxstep = 5,
    mixing_beta=0.3
    diagonalization='cg'
/
ATOMIC_SPECIES
Li    6.94100  Li.pw91-n-van.UPF
Zn   65.38000  Zn.pw91-n-van.UPF
Sb  121.76000  Sb.pw91-n-van.UPF
ATOMIC_POSITIONS {crystal}
Li      0.999990977    0.999983308    0.175222936
Li      0.000007824    0.000015649    0.675222656
Zn      0.333351242    0.666702484    0.394028851
Zn      0.666647559    0.333296472    0.894028572
Sb      0.333362979    0.666725957    0.011748006
Sb      0.666635822    0.333273000    0.511747727
K_POINTS AUTOMATIC
1 1 1 1 1 1

EOF
$ECHO "  running the bands calculation for LiZnSb"
$PW_COMMAND < bands.in > sample.bands.out
check_failure $?
$ECHO " done"

# no self-consistent calculation for LiZnSb
cat > nscf.in << EOF
 &control
    calculation='nscf' ,
    restart_mode='from_scratch' ,
    prefix='sample' ,
    verbosity='high' ,
    pseudo_dir = '$PSEUDO_DIR/',
    outdir='$TMP_DIR/'
 /
  &system
 ibrav= 4
celldm(1) = 4.428346,
celldm(3) = 1.616938,
nat = 6,
ntyp = 3,
    ecutwfc = 20,
    occupations='fixed',
    degauss=0.000
    input_dft='pbe'
    london=.true.
 /
 &electrons
    conv_thr = 1.0e-12
    electron_maxstep = 5,
    mixing_beta=0.3
    diagonalization='cg'
/
ATOMIC_SPECIES
Li    6.94100  Li.pw91-n-van.UPF
Zn   65.38000  Zn.pw91-n-van.UPF
Sb  121.76000  Sb.pw91-n-van.UPF
ATOMIC_POSITIONS {crystal}
Li      0.999990977    0.999983308    0.175222936
Li      0.000007824    0.000015649    0.675222656
Zn      0.333351242    0.666702484    0.394028851
Zn      0.666647559    0.333296472    0.894028572
Sb      0.333362979    0.666725957    0.011748006
Sb      0.666635822    0.333273000    0.511747727
K_POINTS AUTOMATIC
1 1 1 1 1 1

EOF
$ECHO "  running the non-self consistent calculation for LiZnSb"
$PW_COMMAND < nscf.in > sample.nscf.out
check_failure $?
$ECHO " done"

# clean TMP_DIR
$ECHO "  cleaning $TMP_DIR...\c"
#rm -rf $TMP_DIR/Fe*
$ECHO " done"


$ECHO
$ECHO "$EXAMPLE_DIR: done"

   Thank You.

Best Regards,

TKY
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