[Wien] [EXTERNAL] Re: nn distance limit

[Laurence Marks]

Dstmax can also be set in the command line (3rd number), e.g. 10 2e-5 40

---
Prof Laurence Marks
"Research is to see what everyone else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu

On Wed, Nov 11, 2020, 14:46 Tran, Fabien <fabien.tran at tuwien.ac.at> wrote:

> In nn.f there is twice
>
> dstmax=max(20.d0​​, ...
>
> Replacing 20.d0 by something larger should help.
>
>
> ------------------------------
> *From:* Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of
> Parker, David S. <parkerds at ornl.gov>
> *Sent:* Wednesday, November 11, 2020 8:57 PM
> *To:* A Mailing list for WIEN2k users
> *Subject:* Re: [Wien] [EXTERNAL] Re: nn distance limit
>
>
> Does anyone know how to extend the distance limit that nn
>
> Causes atomic distances to be written to case.outputnn? Above
>
> A certain value (about 3.5) input at the prompt following ‘x nn’,
>
> The case.outputnn file does not continue to increase the maximum
>
> Distance. I am using the WIEN2K_19 version. Presumably there is a
>
> Parameter somewhere in the software that can be changed.
>
>
>
> Thanks,
>
> David Parker
>
>
>
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