> +-------------------------------------------------------------------- > 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. ------=_20120706160810_31749 Content-Type: text/html; charset="utf-8" Content-Transfer-Encoding: 8bit Dear All,<br />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: <span lang="EN">Cubfile created from PWScf calculation, Total SCF Density). How can I obtain the kohen-sham orbitals in cube file format.<br /></span>Regards<br />Fariba Nazari<br />IASBS<br /><br /><br /><br /><br />> On Fri, Jun 29, 2012 at 11:14 AM, <nazari at 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 />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 />> mail: 23-24/4é16 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05 <br />> <br />> -- <br />> This message has been scanned for viruses and <br />> dangerous content by MailScanner, and is <br />> believed to be clean. <br />> <br />> _______________________________________________ <br />> Pw_forum mailing list <br />> Pw_forum at pwscf.org <br />> http://www.democritos.it/mailman/listinfo/pw_forum <br />> <br /><br />-- <br />This message has been scanned for viruses and <br />dangerous content by <a href="http://www.mailscanner.info/";><b>MailScanner</b></a>, and is <br />believed to be clean. ------=_20120706160810_31749--
