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

[Guido Fratesi]

Have you specified plot_num=7?

On 07/06/2012 01:38 PM, nazari at iasbs.ac.ir wrote:
> 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/
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-- 
Guido Fratesi

Dipartimento di Scienza dei Materiali
Universita` degli Studi di Milano-Bicocca
via Cozzi 53, 20125 Milano, Italy