<div dir="ltr">Dear Sir/Madam<div><br></div><div> Please help!!!!!When I run the files, it got the following error:</div><div><br></div><div><b>Error in routine pw_readfile (1): error opening xml data file</b><br></div><div><br></div><div>My files:</div><div><br></div><div><div>#!/bin/sh</div><div><br></div><div>###############################################################################</div><div>##</div><div>## HIGH VERBOSITY EXAMPLE</div><div>##</div><div>###############################################################################</div><div><br></div><div># run from directory where this script is</div><div>cd `echo $0 | sed 's/\(.*\)\/.*/\1/'` # extract pathname</div><div>EXAMPLE_DIR=`pwd`</div><div><br></div><div># check whether echo has the -e option</div><div>if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi</div><div><br></div><div>$ECHO</div><div>$ECHO "$EXAMPLE_DIR : starting"</div><div>$ECHO</div><div>$ECHO "This example tests pw.x with USPS and DFT+U in the noncollinear, spin-orbit case."</div><div>$ECHO "It calculates the band structure of LiZnSb."</div><div>$ECHO</div><div><br></div><div># set the needed environment variables</div><div>. ../../../environment_variables</div><div><br></div><div># required executables and pseudopotentials</div><div>BIN_LIST="pw.x"</div><div>PSEUDO_LIST="Li.pw91-n-van.UPF,Zn.pw91-n-van.UPF,Sb.pw91-n-van.UPF "</div><div><br></div><div>$ECHO</div><div>$ECHO " executables directory: $BIN_DIR"</div><div>$ECHO " pseudo directory: $PSEUDO_DIR"</div><div>$ECHO " temporary directory: $TMP_DIR"</div><div>$ECHO " checking that needed directories and files exist...\c"</div><div><br></div><div># check for directories</div><div>for DIR in "$BIN_DIR" "$PSEUDO_DIR" ; do</div><div> if test ! -d $DIR ; then</div><div> $ECHO</div><div> $ECHO "ERROR: $DIR not existent or not a directory"</div><div> $ECHO "Aborting"</div><div> exit 1</div><div> fi</div><div>done</div><div>for DIR in "$TMP_DIR" "$EXAMPLE_DIR/results" ; do</div><div> if test ! -d $DIR ; then</div><div> mkdir $DIR</div><div> fi</div><div>done</div><div>cd $EXAMPLE_DIR/results</div><div><br></div><div># check for executables</div><div>for FILE in $BIN_LIST ; do</div><div> if test ! -x $BIN_DIR/$FILE ; then</div><div> $ECHO</div><div> $ECHO "ERROR: $BIN_DIR/$FILE not existent or not executable"</div><div> $ECHO "Aborting"</div><div> exit 1</div><div> fi</div><div>done</div><div><br></div><div># check for pseudopotentials</div><div>for FILE in $PSEUDO_LIST ; do</div><div> if test ! -r $PSEUDO_DIR/$FILE ; then</div><div> $ECHO</div><div> $ECHO "Downloading $FILE to $PSEUDO_DIR...\c"</div><div> $WGET $PSEUDO_DIR/$FILE $NETWORK_PSEUDO/$FILE 2> /dev/null</div><div> fi</div><div> if test $? != 0; then</div><div> $ECHO</div><div> $ECHO "ERROR: $PSEUDO_DIR/$FILE not existent or not readable"</div><div> $ECHO "Aborting"</div><div> exit 1</div><div> fi</div><div>done</div><div>$ECHO " done"</div><div><br></div><div># how to run executables</div><div>PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX"</div><div>$ECHO</div><div>$ECHO " running pw.x as: $PW_COMMAND"</div><div>$ECHO</div><div><br></div><div># self-consistent calculation for bcc-Fe with fully relativistic US-PP</div><div>cat > <a href="http://bands.in">bands.in</a> << EOF</div><div> &control</div><div> calculation='bands' , </div><div> restart_mode='from_scratch' ,</div><div> prefix='sample' ,</div><div> pseudo_dir = '$PSEUDO_DIR/',</div><div> outdir='$TMP_DIR/'</div><div> /</div><div> &system</div><div> ibrav= 4</div><div>celldm(1) = 4.428346,</div><div>celldm(3) = 1.616938, </div><div>nat = 6,</div><div>ntyp = 3,</div><div> ecutwfc = 20,</div><div> occupations='fixed',</div><div> degauss=0.000</div><div> input_dft='pbe'</div><div> london=.true.</div><div> /</div><div> &electrons</div><div> conv_thr = 1.0e-12</div><div> electron_maxstep = 5,</div><div> mixing_beta=0.3</div><div> diagonalization='cg'</div><div>/</div><div>ATOMIC_SPECIES</div><div>Li 6.94100 Li.pw91-n-van.UPF </div><div>Zn 65.38000 Zn.pw91-n-van.UPF </div><div>Sb 121.76000 Sb.pw91-n-van.UPF </div><div>ATOMIC_POSITIONS {crystal}</div><div>Li 0.999990977 0.999983308 0.175222936 </div><div>Li 0.000007824 0.000015649 0.675222656 </div><div>Zn 0.333351242 0.666702484 0.394028851 </div><div>Zn 0.666647559 0.333296472 0.894028572 </div><div>Sb 0.333362979 0.666725957 0.011748006 </div><div>Sb 0.666635822 0.333273000 0.511747727 </div><div>K_POINTS AUTOMATIC</div><div>1 1 1 1 1 1</div><div> </div><div>EOF</div><div>$ECHO " running the bands calculation for LiZnSb"</div><div>$PW_COMMAND < <a href="http://bands.in">bands.in</a> > sample.bands.out</div><div>check_failure $?</div><div>$ECHO " done"</div><div><br></div><div># no self-consistent calculation for LiZnSb</div><div>cat > <a href="http://nscf.in">nscf.in</a> << EOF</div><div> &control</div><div> calculation='nscf' , </div><div> restart_mode='from_scratch' ,</div><div> prefix='sample' ,</div><div> verbosity='high' ,</div><div> pseudo_dir = '$PSEUDO_DIR/',</div><div> outdir='$TMP_DIR/'</div><div> /</div><div> &system</div><div> ibrav= 4</div><div>celldm(1) = 4.428346,</div><div>celldm(3) = 1.616938, </div><div>nat = 6,</div><div>ntyp = 3,</div><div> ecutwfc = 20,</div><div> occupations='fixed',</div><div> degauss=0.000</div><div> input_dft='pbe'</div><div> london=.true.</div><div> /</div><div> &electrons</div><div> conv_thr = 1.0e-12</div><div> electron_maxstep = 5,</div><div> mixing_beta=0.3</div><div> diagonalization='cg'</div><div>/</div><div>ATOMIC_SPECIES</div><div>Li 6.94100 Li.pw91-n-van.UPF </div><div>Zn 65.38000 Zn.pw91-n-van.UPF </div><div>Sb 121.76000 Sb.pw91-n-van.UPF </div><div>ATOMIC_POSITIONS {crystal}</div><div>Li 0.999990977 0.999983308 0.175222936 </div><div>Li 0.000007824 0.000015649 0.675222656 </div><div>Zn 0.333351242 0.666702484 0.394028851 </div><div>Zn 0.666647559 0.333296472 0.894028572 </div><div>Sb 0.333362979 0.666725957 0.011748006 </div><div>Sb 0.666635822 0.333273000 0.511747727 </div><div>K_POINTS AUTOMATIC</div><div>1 1 1 1 1 1</div><div> </div><div>EOF</div><div>$ECHO " running the non-self consistent calculation for LiZnSb"</div><div>$PW_COMMAND < <a href="http://nscf.in">nscf.in</a> > sample.nscf.out</div><div>check_failure $?</div><div>$ECHO " done"</div><div><br></div><div># clean TMP_DIR</div><div>$ECHO " cleaning $TMP_DIR...\c"</div><div>#rm -rf $TMP_DIR/Fe*</div><div>$ECHO " done"</div><div><br></div><div><br></div><div>$ECHO</div><div>$ECHO "$EXAMPLE_DIR: done"</div></div><div><br></div><div><div><div class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><font size="2"> Thank You.</font><div><font size="2"><br></font></div><div><font size="2">Best Regards,</font></div><div><font size="2"><br></font></div><div><font size="2">TKY</font></div></div></div></div></div></div>
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