[Pw_forum] Error in routine cp_read_cell (1)
Bramha Pandey
pandey.bramha at gmail.com
Mon Dec 3 15:13:36 CET 2012
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.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20121203/ac3d501b/attachment.html>
More information about the users
mailing list