Dear Prof. Paolo Sir thank you very much.<br>Sir some what i have at the edge of the solution.<br>Sir it's seems in my out dirctory problem. As previous outdir='$TMP_DIR', and at present i have given direct path to this outdir='/home/bramha/temp', now it run but given another error <br>
>>><br> Error in routine ortho (1):<br> ortho went bananas.....>>>><br>i have searched it at forum but not get sufficient help.<br><br>Sir the first run is not running successfully :(.<br>Dear Sir i am very much glad that you are so kind that helping me out to solve the problem.<br>
<br><div class="gmail_quote">On Mon, Dec 3, 2012 at 10:11 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">
Verify if your first run is successfully completed<br>
<br>
P.<br>
<div><div class="h5"><br>
On Mon, 2012-12-03 at 19:43 +0530, Bramha Pandey wrote:<br>
> Dear All,<br>
> As Dear Prof. Paolo has assist me alot but due to my bad luck till i<br>
> haven't find solution.<br>
> Here i am giving my input script which is the modification of example1<br>
> in CPV module according to my need. Please your valuable time and<br>
> 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<br>
> 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/" target="_blank">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<br>
> 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 > $<a href="http://sys.cp.start.in" target="_blank">sys.cp.start.in</a> << EOF<br>
> &control<br>
> calculation='cp',<br>
> prefix='bpp'<br>
> restart_mode='from_scratch',<br>
> nstep=10, iprint=10, isave=10,<br>
> dt=8.0,<br>
> ndr=50, ndw=51,<br>
> tprnfor=.true.,<br>
> pseudo_dir='$PSEUDO_DIR/',<br>
> outdir= '$TMP_DIR/'<br>
> /<br>
> &system<br>
> ibrav= 8, nat= 8, celldm(1) =12.90, celldm(2) =1.21,celldm(3)<br>
> =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" target="_blank">sys.cp.start.in</a> > $sys.cp.start.out<br>
> $ECHO " done"<br>
><br>
> # molecular dynamics calculation<br>
> cat > $<a href="http://sys.cp.restart.in" target="_blank">sys.cp.restart.in</a> << EOF<br>
> &control<br>
> calculation='cp',<br>
> prefix='bpp'<br>
> restart_mode='reset_counters',<br>
> nstep=15, iprint=15, isave=15,<br>
> dt=10.0,<br>
> ndr=51, ndw=52,<br>
> tprnfor=.true.,<br>
> pseudo_dir='$PSEUDO_DIR/',<br>
> outdir='$TMP_DIR/',<br>
> /<br>
> &system<br>
> ibrav= 8, nat= 8, celldm(1) =12.90, celldm(2) =1.21,celldm(3)<br>
> =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" target="_blank">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<br>
> 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<br>
> appreciated.<br>
><br>
> On Sun, Dec 2, 2012 at 8:05 PM, Bramha Pandey<br>
> <<a href="mailto:pandey.bramha@gmail.com">pandey.bramha@gmail.com</a>> wrote:<br>
> Yes, Absolutely Sir. :(.<br>
> and also i have checked the 'cp_91.save' folder in which<br>
> 'data-file.xml' is not there?<br>
><br>
><br>
> On Sun, Dec 2, 2012 at 8:00 PM, Paolo Giannozzi<br>
> <<a href="mailto:giannozz@democritos.it">giannozz@democritos.it</a>> wrote:<br>
><br>
> On Dec 2, 2012, at 15:16 , Bramha Pandey wrote:<br>
><br>
> > I can assume that you are talking about '//' in<br>
> /home/bramha/temp//<br>
> > cp_91.save/data-file.xml<br>
><br>
><br>
> NO. The double '//' is irrelevant. I am talking about<br>
> the content of<br>
> this message:<br>
><br>
> > > cannot open restart file for<br>
> reading: /home/bramha/temp//<br>
> > cp_91.save/data-file.xml<br>
><br>
><br>
> what does command "ls<br>
> -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>
><br>
> ---<br>
> Paolo Giannozzi, Dept of<br>
> 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>
> _______________________________________________<br>
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><br>
><br>
><br>
><br>
><br>
> --<br>
> Thanks and Regards<br>
> Bramha Prasad Pandey<br>
> Indian School of Mines(ISM)<br>
> Dhanbad, INDIA.<br>
><br>
><br>
><br>
><br>
><br>
> --<br>
> Thanks and Regards<br>
> Bramha Prasad Pandey<br>
> Indian School of Mines(ISM)<br>
> Dhanbad, INDIA.<br>
><br>
> _______________________________________________<br>
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<br>
--<br>
</div></div>Paolo Giannozzi, IOM-Democritos and University of Udine, Italy<br>
<div class="HOEnZb"><div class="h5"><br>
<br>
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</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>