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

[nazari at iasbs.ac.ir]

 No, You mean in this case the kohen-sham orbitals is wriiten in cube
file? 
 If I am right  how can I distinguish the
kohen-sham orbital for different state?
 thank you


> 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/ 
>> >
mail: 23-24/4é16 Boîte courrier 115, 4 place Jussieu 75252
Paris 
>> Cédex 05 
>> > 
>>
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> -- 
> Guido Fratesi 
> 
>
Dipartimento di Scienza dei Materiali 
> Universita` degli Studi
di Milano-Bicocca 
> via Cozzi 53, 20125 Milano, Italy 
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