[Wien] [EXTERNAL] Re: nn distance limit

[Laurence Marks]

line 153-155 in nn.f is (19.1)
      iix=5
      iiy=5
      iiz=5

Change these to something larger (e.g. 10), or use similar to the lines
below

        iix=max(1,nint(dstmax/a(1)))+1
        iiy=max(1,nint(dstmax/a(2)))+1
        iiz=max(1,nint(dstmax/a(3)))+1
        iix=min(nint(dfac+1),nint(dstmax/a(1)))+1
        iiy=min(nint(dfac+1),nint(dstmax/a(2)))+1
        iiz=min(nint(dfac+1),nint(dstmax/a(3)))+1


On Wed, Nov 11, 2020 at 3:04 PM Parker, David S. <parkerds at ornl.gov> wrote:

> Thanks – I do that but it doesn’t change anything – i.e. the following
> inputs
>
>
>
> [dp3 at or-slurm-login03 CuInCr4S8_FI3]$ x nn
>
>  specify nn-bondlength factor: (usually=2) [and optionally dlimit, dstmax
> (about
>
>   1.d-5, 20)]
>
> *6 1.d-5 40*
>
>
>
> Still yield a maximum output distance of 7.63 A; the actual nn distance is
> 2.38 A.
>
> I think the problem may be related to an OS/library update done recently.
>
>
>
> David Parker
>
>
>
>
>
>
>
> *From: *Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of
> Laurence Marks <laurence.marks at gmail.com>
> *Reply-To: *A users <wien at zeus.theochem.tuwien.ac.at>
> *Date: *Wednesday, November 11, 2020 at 3:59 PM
> *To: *A users <wien at zeus.theochem.tuwien.ac.at>
> *Subject: *Re: [Wien] [EXTERNAL] Re: nn distance limit
>
>
>
> 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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-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
Corrosion in 4D: www.numis.northwestern.edu/MURI
Co-Editor, Acta Cryst A
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
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