[Pw_forum] Error in routine cp_read_cell (1)
Bramha Pandey
pandey.bramha at gmail.com
Mon Dec 3 17:56:07 CET 2012
Dear Prof. Paolo Sir thank you very much.
Sir some what i have at the edge of the solution.
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
>>>
Error in routine ortho (1):
ortho went bananas.....>>>>
i have searched it at forum but not get sufficient help.
Sir the first run is not running successfully :(.
Dear Sir i am very much glad that you are so kind that helping me out to
solve the problem.
On Mon, Dec 3, 2012 at 10:11 PM, Paolo Giannozzi <giannozz at democritos.it>wrote:
> Verify if your first run is successfully completed
>
> P.
>
> On Mon, 2012-12-03 at 19:43 +0530, Bramha Pandey wrote:
> > Dear All,
> > As Dear Prof. Paolo has assist me alot but due to my bad luck till i
> > haven't find solution.
> > 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.
> >
> > #!/bin/sh
> >
> > # 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 shows how to use cp.x to perform molecular
> > dynamics"
> > $ECHO "simulation of $sys."
> >
> > # set the needed environment variables
> > PREFIX=`cd ../../.. ; pwd`
> > BIN_DIR=/home/bramha/espresso-5.0.1/bin
> > PSEUDO_DIR=/home/bramha/espresso-5.0.1/pseudo
> > NETWORK_PSEUDO=
> http://www.quantum-espresso.org/wp-content/uploads/upf_files/
> >
> > # Beware: everything in $TMP_DIR will be destroyed !
> > TMP_DIR=/home/bramha/temp
> >
> > # check for directories
> > for DIR in "$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
> > $ECHO " done"
> >
> > # how to run executables
> > CP_COMMAND="$PARA_PREFIX $BIN_DIR/cp.x $PARA_POSTFIX"
> > $ECHO
> > $ECHO " running cp.x as: $CP_COMMAND"
> > $ECHO
> >
> > # clean TMP_DIR
> > $ECHO " cleaning $TMP_DIR...\c"
> > rm -rf $TMP_DIR/*
> > $ECHO " done"
> > sys='lis'
> > # molecular dynamics calculation
> > cat > $sys.cp.start.in << EOF
> > &control
> > calculation='cp',
> > prefix='bpp'
> > restart_mode='from_scratch',
> > nstep=10, iprint=10, isave=10,
> > dt=8.0,
> > ndr=50, ndw=51,
> > tprnfor=.true.,
> > pseudo_dir='$PSEUDO_DIR/',
> > outdir= '$TMP_DIR/'
> > /
> > &system
> > ibrav= 8, nat= 8, celldm(1) =12.90, celldm(2) =1.21,celldm(3)
> > =0.9562,
> > ecutwfc = 80, ntyp= 3, nbnd=48, nspin=1,
> > ecutrho= 720,
> > nr1b=16, nr2b=16, nr3b=16,
> > qcutz=150., q2sigma=2.0, ecfixed=16.0,
> >
> > /
> > &electrons
> > electron_dynamics='damp', electron_damping=0.2,
> > startingwfc='random', ampre=0.01,
> > emass=700., emass_cutoff=3.,
> > /
> > &ions
> > ion_dynamics='none',
> > ion_radius(1)=1.0, ion_radius(2)=1.0,
> > /
> > ATOMIC_SPECIES
> > Li 6.94 Li.pz-s-rrkjus.UPF
> > In 114.82 In.pz-dn-rrkjus.UPF
> > S 32.06 S.pz-n-rrkjus.UPF
> > ATOMIC_POSITIONS
> > Li 0.00 0.00 0.00
> > Li 0.5 0 0.5
> > In 0 0.5 0.5
> > In 0.5 0.5 0
> > S 0.25 0.25 0.25
> > S 0.75 0.25 0.75
> > S 0.25 0.75 0.75
> > S 0.75 0.75 0.25
> > EOF
> > $ECHO " running the calculation with fixed ions...\c"
> > $CP_COMMAND < $sys.cp.start.in > $sys.cp.start.out
> > $ECHO " done"
> >
> > # molecular dynamics calculation
> > cat > $sys.cp.restart.in << EOF
> > &control
> > calculation='cp',
> > prefix='bpp'
> > restart_mode='reset_counters',
> > nstep=15, iprint=15, isave=15,
> > dt=10.0,
> > ndr=51, ndw=52,
> > tprnfor=.true.,
> > pseudo_dir='$PSEUDO_DIR/',
> > outdir='$TMP_DIR/',
> > /
> > &system
> > ibrav= 8, nat= 8, celldm(1) =12.90, celldm(2) =1.21,celldm(3)
> > =0.9562,
> > ecutwfc = 80, ntyp= 3, nbnd=48, nspin=1,
> > ecutrho= 720,
> > nr1b=16, nr2b=16, nr3b=16,
> > qcutz=150., q2sigma=2.0, ecfixed=16.0,
> > /
> > &electrons
> > electron_dynamics='damp', electron_damping=0.2,
> > startingwfc='random', ampre=0.01,
> > emass=700., emass_cutoff=3.,
> > /
> > &ions
> > ion_dynamics='none',
> > ion_radius(1)=1.0, ion_radius(2)=1.0,
> > /
> > ATOMIC_SPECIES
> > Li 6.94 Li.pz-s-rrkjus.UPF
> > In 114.82 In.pz-dn-rrkjus.UPF
> > S 32.06 S.pz-n-rrkjus.UPF
> > ATOMIC_POSITIONS
> > Li 0.00 0.00 0.00
> > Li 0.5 0 0.5
> > In 0 0.5 0.5
> > In 0.5 0.5 0
> > S 0.25 0.25 0.25
> > S 0.75 0.25 0.75
> > S 0.25 0.75 0.75
> > S 0.75 0.75 0.25
> >
> > EOF
> > $ECHO " running the calculation with fixed ions, restart...\c"
> > $CP_COMMAND < $sys.cp.restart.in > $sys.cp.restart.out
> > $ECHO " done"
> > $ECHO
> > $ECHO "$EXAMPLE_DIR : done"
> >
> > After running this script, got the error>>
> > %%%%%%%
> > Error in routine cp_read_cell (1):
> > cannot open restart file for
> > reading: /home/bramha/temp//bpp_51.save/data-file.xml
> > %%%%%%%
> >
> > Sorry for such long messages. Your any type of comment is heartily
> > appreciated.
> >
> > On Sun, Dec 2, 2012 at 8:05 PM, Bramha Pandey
> > <pandey.bramha at gmail.com> wrote:
> > Yes, Absolutely Sir. :(.
> > and also i have checked the 'cp_91.save' folder in which
> > 'data-file.xml' is not there?
> >
> >
> > On Sun, Dec 2, 2012 at 8:00 PM, Paolo Giannozzi
> > <giannozz at democritos.it> wrote:
> >
> > On Dec 2, 2012, at 15:16 , Bramha Pandey wrote:
> >
> > > I can assume that you are talking about '//' in
> > /home/bramha/temp//
> > > cp_91.save/data-file.xml
> >
> >
> > NO. The double '//' is irrelevant. I am talking about
> > the content of
> > this message:
> >
> > > > cannot open restart file for
> > reading: /home/bramha/temp//
> > > cp_91.save/data-file.xml
> >
> >
> > what does command "ls
> > -l /home/bramha/temp//cp_91.save/data-file.xml"
> > says?
> > >
> >
> > I guess it will say that the file is not there.
> >
> > ---
> > Paolo Giannozzi, Dept of
> > Chemistry&Physics&Environment,
> > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> > Phone +39-0432-558216, fax +39-0432-558222
> >
> >
> >
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://pwscf.org/mailman/listinfo/pw_forum
> >
> >
> >
> >
> >
> > --
> > Thanks and Regards
> > Bramha Prasad Pandey
> > Indian School of Mines(ISM)
> > Dhanbad, INDIA.
> >
> >
> >
> >
> >
> > --
> > Thanks and Regards
> > Bramha Prasad Pandey
> > Indian School of Mines(ISM)
> > Dhanbad, INDIA.
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://pwscf.org/mailman/listinfo/pw_forum
>
> --
> Paolo Giannozzi, IOM-Democritos and University of Udine, Italy
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
--
Thanks and Regards
Bramha Prasad Pandey
Indian School of Mines(ISM)
Dhanbad, INDIA.
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