[Pw_forum] Increasing FFT grid for charge density analyses

Sven Heiles Heiles at cluster.pc.chemie.tu-darmstadt.de
Tue Aug 2 11:40:56 CEST 2011

Thanks for the help! I'll give it a try.



Am 02.08.2011 10:42, schrieb 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

Dipl. Ing. Sven Heiles
Technische Universität Darmstadt
AK Schäfer
Petersenstraße 20
D-64287 Darmstadt – Germany

Phone: ++49-(0)6151-164397
Fax: ++49-(0)6151-166024
Web: http://www.tu-darmstadt.de/fb/ch/cluster/schaefer.tud

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