[Pw_forum] Increasing FFT grid for charge density analyses

[Tone Kokalj]

On Tue, 2011-08-02 at 10:38 +0200, Sven Heiles wrote:
> In order to check for the convergence of the Bader charge I have to 
> change the grid which is
> plotted to the cube file.
> 
> As far as I understand the input I do that by changing nx,ny,nz. If I do
> so no matter if I use 40,40,40; 60,60,60 or 120,120,120 the cube file always
> consists of a 240x240x240 grid.
> 
> So is it possible to change the FFT grid which is used when
> the cube file is plotted?

Increase the ecutrho in the pw.x input file (you may go over 1000 ry as
to get a very dense mesh), do a new pw.x calculation, and the rest will
follow.

Regards, Tone
-- 
Anton Kokalj
J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia 
(tel: +386-1-477-3523 // fax:+386-1-477-3822)

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