Dear Sir,<br><br> as suggested by Prasenjit Sir, when i removed the lies from<br><br>    Program POST-PROC v.4.0.2 starts ...<br>    Today is 11Sep2009 at 12:54:29 <br> <br>not upto<br><br>Reading data from file  yvocharge<br>
 <br>but upto <br>BEGIN_BLOCK_DATAGRID_3D.<br><br>and then open with XCrysden, the Data grid option is ok. and i can visualize iso surface. and one more doubt sir,<br>the xcrysden terminal on import of .xsf file is showing the mssg .<br>
<br>Number of Atoms:Â 0<br>Number of Frames: 0<br>Estimated number of bonds = 0<br>sInfo(dim) = 0; periodic(dim) = 0<br><br>Is it ok ??? <br>Â Thanks a lot 2 all of you.<br>Dev sharma,<br><br><br><br><br><div class="gmail_quote">
On Fri, Sep 11, 2009 at 2:44 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;">
<div class="im"><br>
Prasenjit Ghosh wrote:<br>
> You remove the following lines & try seeing it in xcrysden:<br>
><br>
> Program POST-PROC v.4.0.2 Â starts ...<br>
> Â Â Â Today is 11Sep2009 at 12:54:29<br>
><br>
> Â Â Â Check: negative/imaginary core charge= Â -0.000009 Â Â 0.000000<br>
><br>
> Â Â Â negative rho (up, down): Â 0.188E+00 0.000E+00<br>
><br>
> Â Â Â Calling punch_plot, plot_num = Â 0<br>
>    Writing data to file  yvocharge<br>
>    Reading data from file  yvocharge<br>
<br>
</div>I think these lines are not the problem. In my version of Xcrysden (1.5.17) I could read<br>
successfully an XSF file including the pp.x information shown here above.<br>
I could also visualize the 3D data contained in a file produced with the same options of Dev,<br>
<div class="im">Â > Â Â Â Â Â > Â &plot<br>
 >      >  nfile = 1<br>
 >      >  filepp(1) = 'yvocharge'<br>
 >      >  weight(1) = 1.0<br>
 >      >   iflag = 3<br>
 >      >  output_format = 5,<br>
 >      >  /<br>
<br>
</div>so I think he has a problem with his installation of pw.x or xcrysden.<br>
<br>
GS<br>
<br>
<br>
><br>
> 2009/9/11 shypirate <<a href="mailto:shypirate@gmail.com">shypirate@gmail.com</a> <mailto:<a href="mailto:shypirate@gmail.com">shypirate@gmail.com</a>>><br>
<div><div></div><div class="h5">><br>
>   it definitely can not be used as input file for  xcrysden.<br>
> Â Â try to use the data included in "BLOCK_DATAGRID_3D" section<br>
><br>
><br>
> Â Â 2009-09-11<br>
> Â Â ------------------------------------------------------------------------<br>
> Â Â shypirate<br>
> Â Â ------------------------------------------------------------------------<br>
>   *å‘件人：* dev sharma<br>
>   *å‘é€æ—¶é—´ï¼š* 2009-09-11  16:53:38<br>
>   *收件人：* PWSCF Forum<br>
>   *抄é€ï¼š*<br>
>   *主题：* Re: [Pw_forum] problem with charge density with xcrysden<br>
> Â Â Dear sir, my.xsf file is below<br>
><br>
> Â Â Program POST-PROC v.4.0.2 Â starts ...<br>
> Â Â Â Â Â Today is 11Sep2009 at 12:54:29<br>
><br>
> Â Â Â Â Â Check: negative/imaginary core charge= Â -0.000009 Â Â 0.000000<br>
><br>
> Â Â Â Â Â negative rho (up, down): Â 0.188E+00 0.000E+00<br>
><br>
> Â Â Â Â Â Calling punch_plot, plot_num = Â 0<br>
>      Writing data to file  yvocharge<br>
>      Reading data from file  yvocharge<br>
> Â Â Â CRYSTAL<br>
> Â Â Â PRIMVEC<br>
> Â Â Â Â 7.118300514 Â Â 0.000000000 Â Â 0.000000000<br>
> Â Â Â Â 0.000000000 Â Â 7.118300514 Â Â 0.000000000<br>
> Â Â Â Â 0.000000000 Â Â 0.000000000 Â Â 6.289300454<br>
> Â Â Â PRIMCOORD<br>
> Â Â Â Â Â Â Â 24 Â Â Â Â Â 1<br>
> Â Â Y Â Â Â Â 0.000000000 Â Â 5.338725356 Â Â 0.786162553<br>
> Â Â /<br>
> Â Â /<br>
> Â Â O Â Â Â Â 1.311190868 Â Â 5.338725356 Â Â 2.835216639<br>
> Â Â BEGIN_BLOCK_DATAGRID_3D<br>
> Â Â 3D_PWSCF<br>
> Â Â DATAGRID_3D_UNKNOWN<br>
> Â Â Â Â Â Â Â 61 Â Â Â Â Â 61 Â Â Â Â Â 49<br>
> Â Â Â 0.000000 Â 0.000000 Â 0.000000<br>
> Â Â Â 7.118301 Â 0.000000 Â 0.000000<br>
> Â Â Â 0.000000 Â 7.118301 Â 0.000000<br>
> Â Â Â 0.000000 Â 0.000000 Â 6.289300<br>
> Â Â Â 0.19131E-01 Â 0.18756E-01 Â 0.17478E-01 Â 0.15613E-01 Â 0.13484E-01<br>
> Â Â 0.11234E-01<br>
> Â Â /<br>
> Â Â /<br>
> Â Â Â 0.93736E-02 Â 0.11234E-01 Â 0.13484E-01 Â 0.15613E-01 Â 0.17478E-01<br>
> Â Â 0.18756E-01<br>
> Â Â Â 0.19131E-01<br>
> Â Â END_DATAGRID_3D<br>
> Â Â END_BLOCK_DATAGRID_3D<br>
> Â Â Â Â Â Plot Type: 3D Â Â Â Â Â Â Â Â Â Â Output format: XCrySDen<br>
><br>
> Â Â thanks.<br>
><br>
> Â Â On Fri, Sep 11, 2009 at 2:14 PM, Gabriele Sclauzero<br>
</div></div><div><div></div><div class="h5">> Â Â <<a href="mailto:sclauzer@sissa.it">sclauzer@sissa.it</a> <mailto:<a href="mailto:sclauzer@sissa.it">sclauzer@sissa.it</a>>> wrote:<br>
><br>
> Â Â Â Â Dear Dev,<br>
><br>
> Â Â Â Â dev sharma wrote:<br>
> Â Â Â Â Â > hi 2 all,<br>
> Â Â Â Â Â > Â I am trying to plot the charge density with the XCrysden,<br>
> Â Â Â Â but when i am<br>
> Â Â Â Â Â > opening's XSF(file--> open structure--> open XSF(xcryden<br>
> Â Â Â Â structure<br>
> Â Â Â Â Â > file)) file , generated by my calculations, it is showing the<br>
> Â Â Â Â structure<br>
>      > of my system. And i am not getting the  option tools--> DATA<br>
> Â Â Â Â GRID as<br>
> Â Â Â Â Â > ready. Please help or advice ?? Thankful to all of you. What<br>
> Â Â Â Â i did is<br>
> Â Â Â Â Â > listed below.<br>
><br>
> Â Â Â Â Have you had a look inside your .xsf file? How does it look?<br>
> Â Â Â Â Does it actually contain the<br>
> Â Â Â Â DATAGRID block? Is it complete? Please supply more information!<br>
><br>
> Â Â Â Â Regards,<br>
><br>
> Â Â Â Â GS<br>
><br>
><br>
> Â Â Â Â Â > I run my input file with command<br>
>      > /home/physics/espresso-4.0.2/bin/pp.x  <density.inp> density.xsf<br>
> Â Â Â Â Â > and inputs of <a href="http://density.in" target="_blank">density.in</a> <<a href="http://density.in" target="_blank">http://density.in</a>><br>
> Â Â Â Â <<a href="http://density.in" target="_blank">http://density.in</a>> are<br>
> Â Â Â Â Â > Â &inputpp<br>
>      >  prefix  = 'yvo'<br>
>      >  outdir  = '/home/physics/work/yvo/temp/',<br>
> Â Â Â Â Â > filplot = 'yvocharge'<br>
> Â Â Â Â Â > Â plot_num= 0<br>
> Â Â Â Â Â > Â /<br>
> Â Â Â Â Â > Â &plot<br>
> Â Â Â Â Â > Â nfile = 1<br>
> Â Â Â Â Â > Â filepp(1) = 'yvocharge'<br>
> Â Â Â Â Â > Â weight(1) = 1.0<br>
> Â Â Â Â Â > Â Â iflag = 3<br>
> Â Â Â Â Â > Â output_format = 5,<br>
> Â Â Â Â Â > Â /<br>
> Â Â Â Â Â ><br>
> Â Â Â Â Â > with regards,<br>
> Â Â Â Â Â > Dev Sharma,<br>
> Â Â Â Â Â > University of Delhi,<br>
> Â Â Â Â Â ><br>
> Â Â Â Â Â ><br>
> Â Â Â Â Â ><br>
> Â Â Â Â ------------------------------------------------------------------------<br>
> Â Â Â Â Â ><br>
> Â Â Â Â Â > _______________________________________________<br>
> Â Â Â Â Â > Pw_forum mailing list<br>
</div></div>> Â Â Â Â Â > <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a> <mailto:<a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a>><br>
<div class="im">> Â Â Â Â Â > <a href="http://www.democritos.it/mailman/listinfo/pw_forum" target="_blank">http://www.democritos.it/mailman/listinfo/pw_forum</a><br>
><br>
> Â Â Â Â --<br>
><br>
><br>
> Â Â Â Â o ------------------------------------------------ o<br>
>     | Gabriele Sclauzero, PhD Student          |<br>
> Â Â Â Â | c/o: Â SISSA & CNR-INFM Democritos, Â Â Â Â Â Â Â |<br>
> Â Â Â Â | Â Â Â Â via Beirut 2-4, 34014 Trieste (Italy) Â Â |<br>
</div>> Â Â Â Â | email: <a href="mailto:sclauzer@sissa.it">sclauzer@sissa.it</a> <mailto:<a href="mailto:sclauzer@sissa.it">sclauzer@sissa.it</a>><br>
<div class="im">> Â Â Â Â Â Â Â Â Â Â Â |<br>
> Â Â Â Â | phone: +39 040 3787 511 Â Â Â Â Â Â Â Â Â Â Â Â Â |<br>
>     | skype: gurlonotturno               |<br>
> Â Â Â Â o ------------------------------------------------ o<br>
> Â Â Â Â _______________________________________________<br>
> Â Â Â Â Pw_forum mailing list<br>
</div>> Â Â Â Â <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a> <mailto:<a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a>><br>
<div class="im">> Â Â Â Â <a href="http://www.democritos.it/mailman/listinfo/pw_forum" target="_blank">http://www.democritos.it/mailman/listinfo/pw_forum</a><br>
><br>
><br>
><br>
> Â Â _______________________________________________<br>
> Â Â Pw_forum mailing list<br>
</div>> Â Â <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a> <mailto:<a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a>><br>
<div class="im">> Â Â <a href="http://www.democritos.it/mailman/listinfo/pw_forum" target="_blank">http://www.democritos.it/mailman/listinfo/pw_forum</a><br>
><br>
><br>
><br>
><br>
> --<br>
> PRASENJIT GHOSH,<br>
> POST-DOC,<br>
> ROOM NO: 265, MAIN BUILDING,<br>
> CM SECTION, ICTP,<br>
> STRADA COSTERIA 11,<br>
> TRIESTE, 34104,<br>
> ITALY<br>
> PHONE: +39 040 2240 369 (O)<br>
> Â Â Â Â Â Â Â +39 3807528672 (M)<br>
><br>
><br>
</div><div><div></div><div class="h5">> ------------------------------------------------------------------------<br>
><br>
> _______________________________________________<br>
> Pw_forum mailing list<br>
> <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
> <a href="http://www.democritos.it/mailman/listinfo/pw_forum" target="_blank">http://www.democritos.it/mailman/listinfo/pw_forum</a><br>
<br>
--<br>
<br>
<br>
o ------------------------------------------------ o<br>
| Gabriele Sclauzero, PhD Student          |<br>
| c/o: Â SISSA & CNR-INFM Democritos, Â Â Â Â Â Â Â |<br>
| Â Â Â Â via Beirut 2-4, 34014 Trieste (Italy) Â Â |<br>
| email: <a href="mailto:sclauzer@sissa.it">sclauzer@sissa.it</a> Â Â Â Â Â Â Â Â Â Â Â Â |<br>
| phone: +39 040 3787 511 Â Â Â Â Â Â Â Â Â Â Â Â Â |<br>
| skype: gurlonotturno               |<br>
o ------------------------------------------------ o<br>
_______________________________________________<br>
Pw_forum mailing list<br>
<a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
<a href="http://www.democritos.it/mailman/listinfo/pw_forum" target="_blank">http://www.democritos.it/mailman/listinfo/pw_forum</a><br>
</div></div></blockquote></div><br>