No subject

>
+-------------------------------------------------------------------- 
> Variable: output_format 
> 
> Type: INTEGER 
> Description: (ignored on 1D plot) 
> 0 format suitable for
gnuplot (1D) 
> 1 format suitable for contour.x (2D) 
> 2
format suitable for plotrho (2D) 
> 3 format suitable for XCRYSDEN
(2D or user-supplied 
> 3D 
> region) 
> 4 format
suitable for gOpenMol (3D) 
> (formatted: convert to unformatted
*.plt) 
> 5 format suitable for XCRYSDEN (3D, using entire FFT 
> grid) 
> 6 format as gaussian cube file (3D) 
>
(can be read by many programs) 
>
+-------------------------------------------------------------------- 
> 
> 
> -- 
> Lorenzo Paulatto IdR @
IMPMC/CNRS & Université Paris 6 
> phone: +33 (0)1
44275 084 / skype: paulatz 
> www:
http://www-int.impmc.upmc.fr/~paulatto/ 
> mail: 23-24/4é16
Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05 
> 
> -- 
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> Pw_forum at pwscf.org 
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------=_20120706160810_31749
Content-Type: text/html; charset="utf-8"
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Dear All,<br />I wish to have a kohn-sham orbitals for different states in
cube format.&nbsp; In&nbsp; pp.x if&nbsp; the output format 6 is chosen
the cube file will be produced but&nbsp; the density is written in cube
format ( header of output: <span lang="EN">Cubfile created from PWScf
calculation, Total SCF Density). How can I obtain the kohen-sham orbitals
in cube file format.<br /></span>Regards<br />Fariba Nazari<br />IASBS<br
/><br /><br /><br /><br />&gt; On Fri, Jun 29, 2012 at 11:14 AM,
&lt;nazari at iasbs.ac.ir&gt; wrote: <br />&gt; <br />&gt;&gt; Dear All, <br
/>&gt;&gt; Would you please let me know if it is possible that the
kohn-Sham <br />&gt;&gt; orbitals is written in cube format. I mean I need
the PSI(r) in cube <br />&gt;&gt; format&nbsp;&nbsp; not density. <br
/>&gt;&gt; regards <br />&gt;&gt; Fariba Nazari <br />&gt;&gt; IASBS&nbsp;
<br />&gt; <br />&gt; <br />From INPUT_PP.txt: <br />&gt;
+-------------------------------------------------------------------- <br
/>&gt; Variable: output_format <br />&gt; <br />&gt; Type: INTEGER <br
/>&gt; Description: (ignored on 1D plot) <br />&gt; 0 format suitable for
gnuplot (1D) <br />&gt; 1 format suitable for contour.x (2D) <br />&gt; 2
format suitable for plotrho (2D) <br />&gt; 3 format suitable for XCRYSDEN
(2D or user-supplied <br />&gt; 3D <br />&gt; region) <br />&gt; 4 format
suitable for gOpenMol (3D) <br />&gt; (formatted: convert to unformatted
*.plt) <br />&gt; 5 format suitable for XCRYSDEN (3D, using entire FFT <br
/>&gt; grid) <br />&gt; 6 format as gaussian cube file (3D) <br />&gt;
(can be read by many programs) <br />&gt;
+-------------------------------------------------------------------- <br
/>&gt; <br />&gt; <br />&gt; -- <br />&gt; Lorenzo Paulatto IdR @
IMPMC/CNRS &amp; Universit&eacute; Paris 6 <br />&gt; phone: +33 (0)1
44275 084 / skype: paulatz <br />&gt; www:
http://www-int.impmc.upmc.fr/~paulatto/ <br />&gt; mail: 23-24/4&eacute;16
Bo&icirc;te courrier 115, 4 place Jussieu 75252 Paris C&eacute;dex 05 <br
/>&gt; <br />&gt; -- <br />&gt; This message has been scanned for viruses
and <br />&gt; dangerous content by MailScanner, and is <br />&gt;
believed to be clean. <br />&gt; <br />&gt;
_______________________________________________ <br />&gt; Pw_forum
mailing list <br />&gt; Pw_forum at pwscf.org <br />&gt;
http://www.democritos.it/mailman/listinfo/pw_forum <br />&gt; <br /><br />-- 
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------=_20120706160810_31749--