Thanks – I do that but it doesn’t change anything – i.e. the following inputs
[dp3@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-boun...@zeus.theochem.tuwien.ac.at> on behalf of Laurence Marks <laurence.ma...@gmail.com> Reply-To: A users <wien@zeus.theochem.tuwien.ac.at> Date: Wednesday, November 11, 2020 at 3:59 PM To: A users <wien@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.t...@tuwien.ac.at<mailto:fabien.t...@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-boun...@zeus.theochem.tuwien.ac.at<mailto:wien-boun...@zeus.theochem.tuwien.ac.at>> on behalf of Parker, David S. <parke...@ornl.gov<mailto:parke...@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 _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at<mailto:Wien@zeus.theochem.tuwien.ac.at> https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!FEbHL7o5pbyc2FhcDUbrda6NEa9rw0675SxzBMmssR2YiiMAbEPFukBcVrKubjS8CI5DnQ$<https://urldefense.com/v3/__http:/zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!FEbHL7o5pbyc2FhcDUbrda6NEa9rw0675SxzBMmssR2YiiMAbEPFukBcVrKubjS8CI5DnQ$> SEARCH the MAILING-LIST at: https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!FEbHL7o5pbyc2FhcDUbrda6NEa9rw0675SxzBMmssR2YiiMAbEPFukBcVrKubjTlP0CVNw$<https://urldefense.com/v3/__http:/www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!FEbHL7o5pbyc2FhcDUbrda6NEa9rw0675SxzBMmssR2YiiMAbEPFukBcVrKubjTlP0CVNw$>
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