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 & 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* <http://www.mailscanner.info/>, 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
