No, You mean in this case the kohen-sham orbitals is wriiten in cube
file? <br /> If I am right how can I distinguish the
kohen-sham orbital for different state?<br /> thank you<br /><br
/><br />> Have you specified plot_num=7? <br />> <br />> On
07/06/2012 01:38 PM, nazari@iasbs.ac.ir wrote: <br />>> Dear All,
<br />>> I wish to have a kohn-sham orbitals for different states in
cube <br />>> format. In pp.x if the output format 6 is chosen the
cube file will <br />>> be produced but the density is written in
cube format ( header of <br />>> output: Cubfile created from PWScf
calculation, Total SCF Density). How <br />>> can I obtain the
kohen-sham orbitals in cube file format. <br />>> Regards <br
/>>> Fariba Nazari <br />>> IASBS <br />>> <br
/>>> <br />>> <br />>> <br />>> > On Fri, Jun
29, 2012 at 11:14 AM, <nazari@iasbs.ac.ir> wrote: <br />>>
> <br />>> >> Dear All, <br />>> >> Would you
please let me know if it is possible that the kohn-Sham <br />>>
>> orbitals is written in cube format. I mean I need the PSI(r) in
cube <br />>> >> format not density. <br />>> >>
regards <br />>> >> Fariba Nazari <br />>> >>
IASBS <br />>> > <br />>> > <br />>> <br />From
INPUT_PP.txt: <br />>> >
+-------------------------------------------------------------------- <br
/>>> > Variable: output_format <br />>> > <br />>>
> Type: INTEGER <br />>> > Description: (ignored on 1D plot)
<br />>> > 0 format suitable for gnuplot (1D) <br />>> >
1 format suitable for contour.x (2D) <br />>> > 2 format suitable
for plotrho (2D) <br />>> > 3 format suitable for XCRYSDEN (2D or
user-supplied <br />>> > 3D <br />>> > region) <br
/>>> > 4 format suitable for gOpenMol (3D) <br />>> >
(formatted: convert to unformatted *.plt) <br />>> > 5 format
suitable for XCRYSDEN (3D, using entire FFT <br />>> > grid) <br
/>>> > 6 format as gaussian cube file (3D) <br />>> >
(can be read by many programs) <br />>> >
+-------------------------------------------------------------------- <br
/>>> > <br />>> > <br />>> > -- <br />>>
> Lorenzo Paulatto IdR @ IMPMC/CNRS & Université Paris 6 <br
/>>> > phone: +33 (0)1 44275 084 / skype: paulatz <br />>>
> www: http://www-int.impmc.upmc.fr/~paulatto/ <br />>> >
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Paris <br />>> Cédex 05 <br />>> > <br />>>
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