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

[Giuseppe Mattioli]

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
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E-mail: <giuseppe.mattioli at ism.cnr.it>