[Pw_forum] Increasing FFT grid for charge density analyses

[Sven Heiles]

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

Regards

Sven

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
Eduard-Zintl-Institut
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