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: 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> 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 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>
<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"> > > &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>
> try to use the data included in "BLOCK_DATAGRID_3D" section<br>
><br>
><br>
> 2009-09-11<br>
> ------------------------------------------------------------------------<br>
> shypirate<br>
> ------------------------------------------------------------------------<br>
> *发件人：* dev sharma<br>
> *发送时间：* 2009-09-11 16:53:38<br>
> *收件人：* PWSCF Forum<br>
> *抄送：*<br>
> *主题：* Re: [Pw_forum] problem with charge density with xcrysden<br>
> 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<br>
> 0.11234E-01<br>
> /<br>
> /<br>
> 0.93736E-02 0.11234E-01 0.13484E-01 0.15613E-01 0.17478E-01<br>
> 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>
> On Fri, Sep 11, 2009 at 2:14 PM, Gabriele Sclauzero<br>
</div></div><div><div></div><div class="h5">> <<a href="mailto:sclauzer@sissa.it">sclauzer@sissa.it</a> <mailto:<a href="mailto:sclauzer@sissa.it">sclauzer@sissa.it</a>>> wrote:<br>
><br>
> Dear Dev,<br>
><br>
> dev sharma wrote:<br>
> > hi 2 all,<br>
> > I am trying to plot the charge density with the XCrysden,<br>
> but when i am<br>
> > opening's XSF(file--> open structure--> open XSF(xcryden<br>
> structure<br>
> > file)) file , generated by my calculations, it is showing the<br>
> structure<br>
> > of my system. And i am not getting the option tools--> DATA<br>
> GRID as<br>
> > ready. Please help or advice ?? Thankful to all of you. What<br>
> i did is<br>
> > listed below.<br>
><br>
> Have you had a look inside your .xsf file? How does it look?<br>
> Does it actually contain the<br>
> DATAGRID block? Is it complete? Please supply more information!<br>
><br>
> Regards,<br>
><br>
> GS<br>
><br>
><br>
> > I run my input file with command<br>
> > /home/physics/espresso-4.0.2/bin/pp.x <density.inp> density.xsf<br>
> > 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>
> <<a href="http://density.in" target="_blank">http://density.in</a>> are<br>
> > &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>
> ><br>
> ------------------------------------------------------------------------<br>
> ><br>
> > _______________________________________________<br>
> > Pw_forum mailing list<br>
</div></div>> > <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>
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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>
</div>> | 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">> |<br>
> | phone: +39 040 3787 511 |<br>
> | skype: gurlonotturno |<br>
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><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>
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><br>
><br>
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<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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