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

[Lorenzo Paulatto]

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
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