[Pw_forum] Kohn-Sham orbitals cube file, pp.x, output: 6

[nazari at iasbs.ac.ir]

Dear All,
I wish to have a kohn-sham orbitals for different states in
cube format.  In  pp.x if  the output format 6 is chosen
the cube file will be produced but  the density is written in cube
format ( header of output: Cubfile created from PWScf
calculation, Total SCF Density). How can I obtain the kohen-sham orbitals
in cube file format.
Regards
Fariba Nazari
IASBS




> On Fri, Jun 29, 2012 at 11:14 AM,
<nazari at iasbs.ac.ir> wrote: 
> 
>> Dear All, 
>> Would you please let me know if it is possible that the
kohn-Sham 
>> orbitals is written in cube format. I mean I need
the PSI(r) in cube 
>> format   not density. 
>> regards 
>> Fariba Nazari 
>> IASBS 

> 
> 
>From INPUT_PP.txt: 
>
+-------------------------------------------------------------------- 
> 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 
> 
> -- 
> This message has been scanned for viruses
and 
> dangerous content by MailScanner, and is 
>
believed to be clean. 
> 
>
_______________________________________________ 
> Pw_forum
mailing list 
> Pw_forum at pwscf.org 
>
http://www.democritos.it/mailman/listinfo/pw_forum 
> 


-- 
This message has been scanned for viruses and
dangerous content by MailScanner, and is
believed to be clean.

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20120706/d127f704/attachment.html>