[Wien] [EXTERNAL] Re: nn distance limit

[Parker, David S.]

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<http://www.numis.northwestern.edu>

On Wed, Nov 11, 2020, 14:46 Tran, Fabien <fabien.tran at tuwien.ac.at<mailto: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<mailto:wien-bounces at zeus.theochem.tuwien.ac.at>> on behalf of Parker, David S. <parkerds at ornl.gov<mailto: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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