Thanks Filipe. It seems that 2D plotting for xcrysden requires to define a 3D region anyway. It worked when I did that.
Regards Juanjo From: Filipe Camargo Dalmatti Alves Lima Sent: Thursday, April 10, 2014 2:49 PM To: PWSCF Forum Subject: Re: [Pw_forum] pp.x with gamma-only calculations Have you tried to run a NSCF (this calculations uses the restart wavefunction you made previously with the SCF) calculation with the K-point you want to plot? Usually this is the method I use to plot charge density. Run SCF with a M.H. grid good enough to ensure that my result is reliable. Run a NSCF with specific K-points I want to plot the charge density. (Since Monkhorst grid does not always include the k-points I want to analyze) I hope it will help you Regards, Filipe On Thu, Apr 10, 2014 at 9:19 AM, Juan J. Mel?ndez <melendez at unex.es> wrote: Dear all: I want to get the charge density for a defective supercell, and it seems to me that pp.x does not implement any ?gamma-only? tricks. Is this right? If so, is there any way to overcome this (without recalculating, of course)? Thanks in advance Juanjo Juan J. Mel?ndez Associate Professor Department of Physics ? University of Extremadura Avda. de Elvas, s/n 06006 Badajoz (Spain) Phone: +34 924 28 96 55 Fax: +34 924 28 96 51 Email: melendez at unex.es Web: http://materiales.unex.es/miembros/personal/jj-melendez/Index.html ------------------------------------------------------------------------------ Este mensaje no contiene virus ni malware porque la protecci?n de avast! Antivirus est? activa. _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://pwscf.org/mailman/listinfo/pw_forum -- _________________________________________ Filipe Camargo Dalmatti Alves Lima PhD Student University of S?o Paulo, Physics Institute, Materials Physics Department, Nanomol Group, Brazil. Phones: (11) 3091-6881 (USP) (11) 97408-2755 (Vivo) -------------------------------------------------------------------------------- _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://pwscf.org/mailman/listinfo/pw_forum --- Este mensaje no contiene virus ni malware porque la protecci?n de avast! Antivirus est? activa. http://www.avast.com -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140410/0eabf0d0/attachment.html
