NaNs in wave function cube files

[Matthias Krack]

On Nov 20, 10:56 am, Claudio <marg... at gmail.com> 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.

Matthias

>
> Cheers,
>
> Claudio