Re: [Wien] [EXTERNAL] Re: nn distance limit
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 on behalf of Laurence Marks Reply-To: A users Date: Wednesday, November 11, 2020 at 3:59 PM To: A users 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 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 mailto:wien-boun...@zeus.theochem.tuwien.ac.at>> on behalf of Parker, David S. 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$<https://urldefense.com/v3/__http:/www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!FEbHL7o5pbyc2FhcDUbrda6NEa9rw0675SxzBMmssR2YiiMAbEPFukBcVrKubjTlP0CVNw$> ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
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 http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] [EXTERNAL] Re: nn distance limit
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. wrote: > 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 on behalf of > Laurence Marks > *Reply-To: *A users > *Date: *Wednesday, November 11, 2020 at 3:59 PM > *To: *A users > *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 wrote: > > In nn.f there is twice > > dstmax=max(20.d0, ... > > Replacing 20.d0 by something larger should help. > > > -------------- > > *From:* Wien on behalf of > Parker, David S. > *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 > > 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$> > > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > > https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!HifuawwTOpfUCDqkuWFwKc8YL2INhlcIdUGxoBeO-dOFWqaer18ebbrbDKuNxTutLgRHuQ$ > SEARCH the MAILING-LIST at: > https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!HifuawwTOpfUCDqkuWFwKc8YL2INhlcIdUGxoBeO-dOFWqaer18ebbrbDKuNxTvumDjSuw$ > -- 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 ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
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 wrote: > In nn.f there is twice > > dstmax=max(20.d0, ... > > Replacing 20.d0 by something larger should help. > > > -- > *From:* Wien on behalf of > Parker, David S. > *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 > > 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$ > ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] [EXTERNAL] Re: nn distance limit
In nn.f there is twice dstmax=max(20.d0??, ... Replacing 20.d0 by something larger should help. From: Wien on behalf of Parker, David S. 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 http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] [EXTERNAL] Re: nn distance limit
x nn specify nn-bondlength factor: (usually=2) [and optionally dlimit, dstmax (about 1.d-5, 20)] Then just enter whatever you want, e.g. 4 instead of the default 2. Too large a number can take a while, particularly for a large cell. On Wed, Nov 11, 2020 at 1:58 PM Parker, David S. wrote: > 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 > > https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!D_A5HAA8nhDXRMgxDwPeFzHjulvGjd9lT1kLQJ5_YrVk62_C8uNlNelypqgRQ6KgfCHpew$ > SEARCH the MAILING-LIST at: > https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!D_A5HAA8nhDXRMgxDwPeFzHjulvGjd9lT1kLQJ5_YrVk62_C8uNlNelypqgRQ6IAKoNNuQ$ > -- 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 ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
