[QE-users] plotting spin polarization with pp.x

[Michal Krompiec]

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.mattioli at 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.krompiec at 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.mattioli at ism.cnr.it>
>
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