?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 & 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 > _______________________________________________ > 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
