Dear Giuseppe, Thanks! But it turned out that my problem had a simpler explanation: missing end-of-line character after the final /. Best, Michal
On Fri, 24 May 2019 at 10:02, Giuseppe Mattioli < giuseppe.matti...@ism.cnr.it> wrote: > > 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 <michal.kromp...@gmail.com>: > > > 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: <giuseppe.matti...@ism.cnr.it> > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users >
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