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>
<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>
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</blockquote></div><br>