[Pw_forum] Kohn-Sham orbitals cube file

[Guido Fratesi]

Dear Fariba,

after a pw.x (SCF) run, just execute pp.x with the proper option for 
output_format, see Doc/INPUT_PP.txt : Namely, output_format=6

It should be not much different than the charge density plot you find in 
espresso-5.0/PP/examples/example01
Notice: your file will contain one orbital at a time.

Regards,
Guido

On 06/27/2012 04:59 PM, nazari at iasbs.ac.ir wrote:
> Dear All,
> I need to have a cube file including the Kohn-Sham orbitals . How I can
> produce it from the pwscf output.
> Regards
> Fariba Nazari
> IASBS

-- 
Guido Fratesi

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