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

[naz...@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,  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 & Universit? Paris 6 
>> > phone: +33 (0)1 44275 084 / skype: paulatz 
>>
> www: http://www-int.impmc.upmc.fr/~paulatto/ 
>> >
mail: 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252
Paris 
>> C?dex 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. 
>> 
>> 
>> ___ 
>>
Pw_forum mailing list 
>> Pw_forum at pwscf.org 
>>
http://www.democritos.it/mailman/listinfo/pw_forum 
>> 
> 
> -- 
> Guido Fratesi 
> 
>
Dipartimento di Scienza dei Materiali 
> Universita` degli Studi
di Milano-Bicocca 
> via Cozzi 53, 20125 Milano, Italy 
>
___ 
> 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.

> 
> 


-- 
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://www.democritos.it/pipermail/pw_forum/attachments/20120706/bc5e2188/attachment.htm
 

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

[naz...@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,
 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?

> 
> 

[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,  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 & Universit? Paris 6
>  > phone: +33 (0)1 44275 084 / skype: paulatz
>  > www: http://www-int.impmc.upmc.fr/~paulatto/
>  > mail: 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris
> C?dex 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.
>
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>

-- 
Guido Fratesi

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

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

[naz...@iasbs.ac.ir]

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



> 
> 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 
> 
> 
> 
> 
> 
> 
> 
> . 
> 
> -- 
> 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://www.democritos.it/pipermail/pw_forum/attachments/20120629/2bc202b7/attachment.htm
 

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

[Lorenzo Paulatto]

On Fri, Jun 29, 2012 at 11:14 AM,  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
>
>
>