[Pw_forum] pp.x problem and doubts related to the point keyword

[Giuseppe Mattioli]

Dear Davide
Please remember always to properly sign your post (name, affiliation...)
in the case of Gamma calculations and nspin=2, k_point=1 indicates the first k point printed in pw.x 
output (i.e., Gamma, spin up), k_point=2 is Gamma, spin down instead. If you want to plot the whole 
LUMO orbital (spin up + spin down) you must export both the spin densities and sum them when 
producing the xsf (or cube) file, in this way

export INPFILE=$FILEA-LUMOu.inp
export OUTFILE=$FILEA-LUMOu.out
echo " $FILEA"
echo " $INPFILE"
echo " $OUTFILE"
cat > $INPFILE << EOF
 &inputpp
    prefix  = '$FILEA'
    outdir = '$TMP_DIR/'
    filplot = '$FILEA-LUMOu.dat'
    plot_num= 7
    kpoint=1
    kband=406
 /
EOF
$PARA_PREFIX $ESPRESSO/pp.x $PARA_POSTFIX < $INPFILE >> $OUTFILE

export INPFILE=$FILEA-LUMOd.inp
export OUTFILE=$FILEA-LUMOd.out
echo " $FILEA"
echo " $INPFILE"
echo " $OUTFILE"
cat > $INPFILE << EOF
 &inputpp
    prefix  = '$FILEA'
    outdir = '$TMP_DIR/'
    filplot = '$FILEA-LUMOd.dat'
    plot_num= 7
    kpoint=2
    kband=405
 /
EOF
$PARA_PREFIX $ESPRESSO/pp.x $PARA_POSTFIX < $INPFILE >> $OUTFILE

export INPFILE=$FILEA-LUMO.inp
export OUTFILE=$FILEA-LUMO.out
echo " $FILEA"
echo " $INPFILE"
echo " $OUTFILE"
cat > $INPFILE << EOF
 &inputpp
 /
 &plot
    nfile = 2
    filepp(1) = '$FILEA-LUMOu.dat'
    weight(1) = 1.0
    filepp(2) = '$FILEA-LUMOd.dat'
    weight(2) = 1.0
    iflag = 3
    output_format = 5
    fileout = '$FILEA-LUMO.plot'
    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


HTH

Giuseppe

On Thursday 12 April 2012 12:49:08 Davide Tiana wrote:
> I am trying to write a xsf file with the LUMO electron charge density
> using pp.x. I am in doubt with the meaning of kpoint option. Indeed if
> I don't put that keyword (or if I chose gamma point) the program crash.
> 
> "
>       Calling punch_plot, plot_num =   7
> 
>       Plotting k_point =   0  band = 49
> 
> 
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> %%% from local_dos : error #         1
>       wrong kpoint specified
> 
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> %%%
> 
>       stopping ...
> "
> 
> Everything works fine if I put kpoint=1 or 2
> what is the correct meaning of this keyword?
> What I think is that, using kpoint=X, the properties is calculated at
> a specific point instead of in all the reciprocal space (i.e. all the
> point used during pw.x calc). Is this correct? if yes, how Can I
> calculate a properties over all the reciprocal space?
> 
> Thanks a lot
> 
> _______________________________________________
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> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum

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   Giuseppe Mattioli                            
   CNR - ISTITUTO DI STRUTTURA DELLA MATERIA   
   v. Salaria Km 29,300 - C.P. 10                
   I 00015 - Monterotondo Stazione (RM)          
   Tel + 39 06 90672836 - Fax +39 06 90672316    
   E-mail: <giuseppe.mattioli at ism.cnr.it>