NaNs in wave function cube files

Matthias Krack matthia... at
Fri Nov 20 10:04:47 UTC 2009

On Nov 20, 10:56 am, Claudio <marg... at> wrote:
> First of all, thank you all for your help!
> Yes, my previous dft calculations were with GPW not GAWP and were with
> the GTH basis set.
> Matthias, should I change MULTIGRID_CUTOFF for each grid or CUTOFF for
> the finest grid level?

Just increase the value for CUTOFF. I would try this first with a
smaller cell and check if you get then less or even no NaNs in the
cube file.


> Cheers,
> Claudio

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