[Pw_forum] Increasing FFT grid for charge density analyses

Sven Heiles Heiles at cluster.pc.chemie.tu-darmstadt.de
Tue Aug 2 10:38:49 CEST 2011

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?


Am 02.08.2011 09:14, schrieb Paolo Giannozzi:
> On Aug 1, 2011, at 14:08 , Sven Heiles wrote:
>> For this purpose I have generated a cube file with pp.x and
>> nx,y,z=120.
>> Unfortunately I am not able to increase the FFT grid for the output
>> file
> what aren't you able? what happens?
> P.
> ---
> Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
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Dipl. Ing. Sven Heiles
Technische Universität Darmstadt
AK Schäfer
Petersenstraße 20
D-64287 Darmstadt – Germany

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

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