[Pw_forum] pp.x with gamma-only calculations

[Juan J. Meléndez]

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. Meléndez <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. Meléndez 
  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



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-- 

_________________________________________
Filipe Camargo Dalmatti Alves Lima
PhD Student
University of São Paulo, Physics Institute, Materials Physics Department, Nanomol Group, Brazil.
Phones:    (11) 3091-6881  (USP)
                (11) 97408-2755 (Vivo)



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