dear Michal
In the past I sometimes faced with the same problem. I've found (very
empirically...) that if you break the calculation in two steps the
problem can be solved. Something like this
export FILEA="yourprefix"
export INPFILE=$FILEA-pol.inp
export OUTFILE=$FILEA-pol.out
echo " $FILEA"
echo " $INPFILE"
echo " $OUTFILE"
cat > $INPFILE << EOF
&inputpp
prefix = '$FILEA'
outdir = '$TMP_DIR/'
filplot = '$FILEA-pol.dat'
plot_num= 6
/
EOF
$PARA_PREFIX $ESPRESSO/pp.x $PARA_POSTFIX < $INPFILE >> $OUTFILE
export FILE="rho-pol-$FILEA"
export INPFILE=$FILE.inp
export OUTFILE=$FILE.out
echo " $FILE"
echo " $INPFILE"
echo " $OUTFILE"
cat > $INPFILE << EOF
&inputpp
/
&plot
nfile = 1
filepp(1) = '$FILEA-pol.dat'
weight(1) = 1.0
iflag = 3
output_format = 6
fileout = '$FILE.cube'
e1(1) =1.0, e1(2)=1.0, e1(3) = 0.0,
e2(1) =0.0, e2(2)=0.0, e2(3) = 1.0,
nx=56, ny=40
/
EOF
$PARA_PREFIX $ESPRESSO/pp.x $PARA_POSTFIX < $INPFILE >> $OUTFILE
You may give it a try
HTH
Giuseppe
Quoting Michal Krompiec <[email protected]>:
Hello,
I'm struggling with plotting of spin density with pp.x, from a PAW SCF
calculation. This is my input to pp.x:
&INPUTPP
prefix='Si_slab_mo_40',
plot_num=6,
/
&PLOT
iflag = 3 ,
output_format = 6,
fileout = 'spin.cube'
nx=64
ny=64
nz=64
/
And this is the error I'm getting:
Calling punch_plot, plot_num = 6
Writing data to file tmp.pp
Message from routine chdens:
namelist plot not found or invalid, exiting
I'd be very grateful for any advice.
Best regards,
Michal Krompiec
Merck KGaA and University of Southampton
GIUSEPPE MATTIOLI
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
Via Salaria Km 29,300 - C.P. 10
I-00015 - Monterotondo Scalo (RM)
Mob (*preferred*) +39 373 7305625
Tel + 39 06 90672342 - Fax +39 06 90672316
E-mail: <[email protected]>
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