Dear sir, my.xsf file is below <br><br>Program POST-PROC v.4.0.2  starts ...<br>     Today is 11Sep2009 at 12:54:29 <br><br>     Check: negative/imaginary core charge=   -0.000009    0.000000<br><br>     negative rho (up, down):  0.188E+00 0.000E+00<br>
<br>     Calling punch_plot, plot_num =   0<br>     Writing data to file  yvocharge<br>     Reading data from file  yvocharge<br> CRYSTAL<br> PRIMVEC<br>    7.118300514    0.000000000    0.000000000<br>    0.000000000    7.118300514    0.000000000<br>
    0.000000000    0.000000000    6.289300454<br> PRIMCOORD<br>          24           1<br>Y         0.000000000    5.338725356    0.786162553<br>/<br>/<br>O         1.311190868    5.338725356    2.835216639<br>BEGIN_BLOCK_DATAGRID_3D<br>
3D_PWSCF<br>DATAGRID_3D_UNKNOWN<br>          61          61          49<br>  0.000000  0.000000  0.000000<br>  7.118301  0.000000  0.000000<br>  0.000000  7.118301  0.000000<br>  0.000000  0.000000  6.289300<br>  0.19131E-01  0.18756E-01  0.17478E-01  0.15613E-01  0.13484E-01  0.11234E-01<br>
/<br>/<br> 0.93736E-02  0.11234E-01  0.13484E-01  0.15613E-01  0.17478E-01  0.18756E-01<br>  0.19131E-01<br>END_DATAGRID_3D<br>END_BLOCK_DATAGRID_3D<br>     Plot Type: 3D                     Output format: XCrySDen     <br>
<br>thanks.<br><br><div class="gmail_quote">On Fri, Sep 11, 2009 at 2:14 PM, Gabriele Sclauzero <span dir="ltr"><<a href="mailto:sclauzer@sissa.it">sclauzer@sissa.it</a>></span> wrote:<br><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
Dear Dev,<br>
<div class="im"><br>
dev sharma wrote:<br>
> hi 2 all,<br>
>  I am trying to plot the charge density with the XCrysden, but when i am<br>
> opening's XSF(file--> open structure--> open XSF(xcryden structure<br>
> file)) file , generated by my calculations, it is showing the structure<br>
> of my system. And i am not getting the   option tools--> DATA GRID as<br>
> ready. Please help or advice ?? Thankful to all of you. What i did is<br>
> listed below.<br>
<br>
</div>Have you had a look inside your .xsf file? How does it look? Does it actually contain the<br>
DATAGRID block? Is it complete? Please supply more information!<br>
<br>
Regards,<br>
<br>
GS<br>
<div class="im"><br>
<br>
> I run my input file with command<br>
> /home/physics/espresso-4.0.2/bin/pp.x  <density.inp> density.xsf<br>
</div>> and inputs of <a href="http://density.in" target="_blank">density.in</a> <<a href="http://density.in" target="_blank">http://density.in</a>> are<br>
<div class="im">>  &inputpp<br>
>   prefix  = 'yvo'<br>
>  outdir  = '/home/physics/work/yvo/temp/',<br>
> filplot = 'yvocharge'<br>
>   plot_num= 0<br>
>  /<br>
>  &plot<br>
>   nfile = 1<br>
>  filepp(1) = 'yvocharge'<br>
>   weight(1) = 1.0<br>
>    iflag = 3<br>
>   output_format = 5,<br>
>  /<br>
><br>
> with regards,<br>
> Dev Sharma,<br>
> University of Delhi,<br>
><br>
><br>
</div>> ------------------------------------------------------------------------<br>
><br>
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--<br>
<br>
<br>
o ------------------------------------------------ o<br>
| Gabriele Sclauzero, PhD Student                  |<br>
| c/o:   SISSA & CNR-INFM Democritos,              |<br>
|        via Beirut 2-4, 34014 Trieste (Italy)     |<br>
| email: <a href="mailto:sclauzer@sissa.it">sclauzer@sissa.it</a>                         |<br>
| phone: +39 040 3787 511                          |<br>
| skype: gurlonotturno                             |<br>
o ------------------------------------------------ o<br>
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</blockquote></div><br>