Dear All, <br>As Dear Prof. Paolo has assist me alot but due to my bad luck till i haven't find solution.<br>Here i am giving my input script which is the modification of example1 in CPV module according to my need. Please your valuable time and attention is required to get me off from this mess.<br>
<br>#!/bin/sh<br><br># run from directory where this script is<br>cd `echo $0 | sed 's/\(.*\)\/.*/\1/'` # extract pathname<br>EXAMPLE_DIR=`pwd`<br><br># check whether echo has the -e option<br>if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi<br>
<br>$ECHO<br>$ECHO "$EXAMPLE_DIR : starting"<br>$ECHO<br>$ECHO "This example shows how to use cp.x to perform molecular dynamics"<br>$ECHO "simulation of $sys."<br><br># set the needed environment variables<br>
PREFIX=`cd ../../.. ; pwd`<br>BIN_DIR=/home/bramha/espresso-5.0.1/bin<br>PSEUDO_DIR=/home/bramha/espresso-5.0.1/pseudo<br>NETWORK_PSEUDO=<a href="http://www.quantum-espresso.org/wp-content/uploads/upf_files/">http://www.quantum-espresso.org/wp-content/uploads/upf_files/</a><br>
<br># Beware: everything in $TMP_DIR will be destroyed !<br>TMP_DIR=/home/bramha/temp<br><br># check for directories<br>for DIR in "$BIN_DIR" "$PSEUDO_DIR" ; do<br> if test ! -d $DIR ; then<br> $ECHO<br>
$ECHO "ERROR: $DIR not existent or not a directory"<br> $ECHO "Aborting"<br> exit 1<br> fi<br>done<br>for DIR in "$TMP_DIR" "$EXAMPLE_DIR/results" ; do<br> if test ! -d $DIR ; then<br>
mkdir $DIR<br> fi<br>done<br>cd $EXAMPLE_DIR/results<br><br># check for executables<br>for FILE in $BIN_LIST ; do<br> if test ! -x $BIN_DIR/$FILE ; then<br> $ECHO<br> $ECHO "ERROR: $BIN_DIR/$FILE not existent or not executable"<br>
$ECHO "Aborting"<br> exit 1<br> fi<br>done<br><br># check for pseudopotentials<br>for FILE in $PSEUDO_LIST ; do<br> if test ! -r $PSEUDO_DIR/$FILE ; then<br> $ECHO<br> $ECHO "Downloading $FILE to $PSEUDO_DIR...\c"<br>
$WGET $PSEUDO_DIR/$FILE $NETWORK_PSEUDO/$FILE 2> /dev/null <br> fi<br> if test $? != 0; then<br> $ECHO<br> $ECHO "ERROR: $PSEUDO_DIR/$FILE not existent or not readable"<br> $ECHO "Aborting"<br>
exit 1<br> fi<br>done<br>$ECHO " done"<br><br># how to run executables<br>CP_COMMAND="$PARA_PREFIX $BIN_DIR/cp.x $PARA_POSTFIX"<br>$ECHO<br>$ECHO " running cp.x as: $CP_COMMAND"<br>
$ECHO<br><br># clean TMP_DIR<br>$ECHO " cleaning $TMP_DIR...\c"<br>rm -rf $TMP_DIR/*<br>$ECHO " done"<br>sys='lis'<br># molecular dynamics calculation<br>cat > $<a href="http://sys.cp.start.in">sys.cp.start.in</a> << EOF<br>
&control<br> calculation='cp',<br> prefix='bpp'<br> restart_mode='from_scratch',<br> nstep=10, iprint=10, isave=10,<br> dt=8.0,<br>ndr=50, ndw=51, <br>tprnfor=.true.,<br> pseudo_dir='$PSEUDO_DIR/',<br>
outdir= '$TMP_DIR/'<br> /<br>&system <br> ibrav= 8, nat= 8, celldm(1) =12.90, celldm(2) =1.21,celldm(3) =0.9562,<br> ecutwfc = 80, ntyp= 3, nbnd=48, nspin=1,<br> ecutrho= 720,<br> nr1b=16, nr2b=16, nr3b=16,<br>
qcutz=150., q2sigma=2.0, ecfixed=16.0,<br> <br> /<br>&electrons<br> electron_dynamics='damp', electron_damping=0.2,<br> startingwfc='random', ampre=0.01,<br> emass=700., emass_cutoff=3.,<br>
/<br> &ions<br> ion_dynamics='none',<br> ion_radius(1)=1.0, ion_radius(2)=1.0,<br> /<br>ATOMIC_SPECIES<br> Li 6.94 Li.pz-s-rrkjus.UPF<br> In 114.82 In.pz-dn-rrkjus.UPF<br> S 32.06 S.pz-n-rrkjus.UPF<br>
ATOMIC_POSITIONS <br> Li 0.00 0.00 0.00 <br> Li 0.5 0 0.5 <br> In 0 0.5 0.5 <br> In 0.5 0.5 0 <br> S 0.25 0.25 0.25 <br> S 0.75 0.25 0.75 <br> S 0.25 0.75 0.75 <br> S 0.75 0.75 0.25 <br>EOF<br>$ECHO " running the calculation with fixed ions...\c"<br>
$CP_COMMAND < $<a href="http://sys.cp.start.in">sys.cp.start.in</a> > $sys.cp.start.out<br>$ECHO " done"<br><br># molecular dynamics calculation<br>cat > $<a href="http://sys.cp.restart.in">sys.cp.restart.in</a> << EOF<br>
&control<br> calculation='cp',<br> prefix='bpp'<br> restart_mode='reset_counters',<br> nstep=15, iprint=15, isave=15,<br> dt=10.0,<br> ndr=51, ndw=52, <br>tprnfor=.true.,<br> pseudo_dir='$PSEUDO_DIR/',<br>
outdir='$TMP_DIR/',<br> /<br>&system <br> ibrav= 8, nat= 8, celldm(1) =12.90, celldm(2) =1.21,celldm(3) =0.9562,<br> ecutwfc = 80, ntyp= 3, nbnd=48, nspin=1,<br> ecutrho= 720,<br> nr1b=16, nr2b=16, nr3b=16,<br>
qcutz=150., q2sigma=2.0, ecfixed=16.0,<br> /<br>&electrons<br> electron_dynamics='damp', electron_damping=0.2,<br> startingwfc='random', ampre=0.01,<br> emass=700., emass_cutoff=3.,<br> /<br>
&ions<br> ion_dynamics='none',<br> ion_radius(1)=1.0, ion_radius(2)=1.0,<br>/<br>ATOMIC_SPECIES<br> Li 6.94 Li.pz-s-rrkjus.UPF<br> In 114.82 In.pz-dn-rrkjus.UPF<br> S 32.06 S.pz-n-rrkjus.UPF<br>
ATOMIC_POSITIONS <br> Li 0.00 0.00 0.00 <br> Li 0.5 0 0.5 <br> In 0 0.5 0.5 <br> In 0.5 0.5 0 <br> S 0.25 0.25 0.25 <br> S 0.75 0.25 0.75 <br> S 0.25 0.75 0.75 <br> S 0.75 0.75 0.25 <br><br>EOF<br>$ECHO " running the calculation with fixed ions, restart...\c"<br>
$CP_COMMAND < $<a href="http://sys.cp.restart.in">sys.cp.restart.in</a> > $sys.cp.restart.out<br>$ECHO " done"<br>$ECHO<br>$ECHO "$EXAMPLE_DIR : done"<br><br>After running this script, got the error>><br>
%%%%%%%<br> Error in routine cp_read_cell (1):<br> cannot open restart file for reading: /home/bramha/temp//bpp_51.save/data-file.xml<br> %%%%%%%<br><br>Sorry for such long messages. Your any type of comment is heartily appreciated.<br>
<br><div class="gmail_quote">On Sun, Dec 2, 2012 at 8:05 PM, Bramha Pandey <span dir="ltr"><<a href="mailto:pandey.bramha@gmail.com" target="_blank">pandey.bramha@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Yes, Absolutely Sir. :(.<br>and also i have checked the 'cp_91.save' folder in which 'data-file.xml' is not there?<div class="HOEnZb"><div class="h5"><br><br><div class="gmail_quote">On Sun, Dec 2, 2012 at 8:00 PM, Paolo Giannozzi <span dir="ltr"><<a href="mailto:giannozz@democritos.it" target="_blank">giannozz@democritos.it</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><br>
On Dec 2, 2012, at 15:16 , Bramha Pandey wrote:<br>
<br>
> I can assume that you are talking about '//' in /home/bramha/temp//<br>
> cp_91.save/data-file.xml<br>
<br>
</div>NO. The double '//' is irrelevant. I am talking about the content of<br>
this message:<br>
<div><br>
> > cannot open restart file for reading: /home/bramha/temp//<br>
> cp_91.save/data-file.xml<br>
<br>
</div>what does command "ls -l /home/bramha/temp//cp_91.save/data-file.xml"<br>
says?<br>
><br>
<br>
I guess it will say that the file is not there.<br>
<div><div><br>
---<br>
Paolo Giannozzi, Dept of Chemistry&Physics&Environment,<br>
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
Phone +39-0432-558216, fax +39-0432-558222<br>
<br>
<br>
<br>
<br>
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</div></div></blockquote></div><br><br clear="all"><br></div></div><div class="HOEnZb"><div class="h5">-- <br>Thanks and Regards<br>Bramha Prasad Pandey<br>Indian School of Mines(ISM)<br>Dhanbad, INDIA.<br><br>
</div></div></blockquote></div><br><br clear="all"><br>-- <br>Thanks and Regards<br>Bramha Prasad Pandey<br>Indian School of Mines(ISM)<br>Dhanbad, INDIA.<br><br>