[Pw_forum] pp.x with gamma-only calculations

Filipe Camargo Dalmatti Alves Lima flima at if.usp.br
Thu Apr 10 14:49:00 CEST 2014

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



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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