I wrote "2 1D-5 20". On Wed, Aug 2, 2017 at 7:07 AM, afiq radzwan <afiqradzwan1...@gmail.com> wrote:
> but sir even I change dlimit & dstmax with different value such as > 0.5,1 and 20, the result is still the same > > Afiq Radzwan, > Master of philosophy(Physics) candidate > Department of Physics, > Faculty of Science, > Universiti Teknologi Malaysia, > 81310 UTM Johor Bahru, JOHOR, > MALAYSIA. > af...@live.utm.my afiqradzwan1...@gmail.com > +601112108576 > > On Wed, Aug 2, 2017 at 7:41 PM, Laurence Marks <l-ma...@northwestern.edu> > wrote: > >> As the code suggests, change dlimit & dstmax, e.g. enter >> >> 2 1.d-5 20 >> >> (not "2"). >> >> I am 98% certain this will remove the issue. >> >> --- >> Professor Laurence Marks >> "Research is to see what everybody else has seen, and to think what >> nobody else has thought", Albert Szent-Gyorgi >> http://www.numis.northwestern.edu >> Corrosion in 4D http://MURI4D.numis.northwestern.edu >> Partner of the CFW 100% gender equity project, www.cfw.org/100-percent >> <https://urldefense.proofpoint.com/v2/url?u=http-3A__www.cfw.org_100-2Dpercent&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=ngZkWbqI6K59nCpluX4xlir-OyGyv_h5Ol4p9VhbIZc&s=oHzkP1gnfiW--MORLKUOah_r9ypDHxoNURymNVH73d8&e=> >> Co-Editor, Acta Cryst A >> >> >> On Aug 2, 2017 06:35, "afiq radzwan" <afiqradzwan1...@gmail.com> wrote: >> >> Dear WIEN2K users,I am running wien2K version 13 on a 32-core machine.I >> have problem with initialization after constructing supercell. I am trying >> to increase the unit cell up to 6 unit in z direction and I got these on >> my terminal for x nn: >> >> specify nn-bondlength factor: (usually=2) [and optionally dlimit, dstmax >> (about >> 1.d-5, 20)] >> 2 >> DSTMAX: 236.739035100000 >> iix,iiy,iiz 12 33 2 264.097296000000 >> 246.526698000000 426.556820000000 >> nnn too small >> 0.0u 0.0s 0:01.32 0.0% 0+0k 0+40io 0pf+0w >> >> >> But everything is okay with 5 unit cell. Is it an error? and how to fix >> it? >> >> >> I have SEARCHED the archives AND READ THE USERS GUIDE and the FAQ pages, >> but I couldn't solve my problem. >> >> >> Thanks and regards >> >> >> Afiq Radzwan, >> Doctor of philosophy(Physics) candidate >> Department of Physics, >> Faculty of Science, >> Universiti Teknologi Malaysia, >> 81310 UTM Johor Bahru, JOHOR, >> Malaysia <+60%2011-1210%208576> >> >> >> >> _______________________________________________ >> Wien mailing list >> Wien@zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> <https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=ngZkWbqI6K59nCpluX4xlir-OyGyv_h5Ol4p9VhbIZc&s=X4807IvgF5nJTmO9KuQAqTVt0CTLSuaPpNJ9cU3hkHY&e=> >> SEARCH the MAILING-LIST at: http://www.mail-archive.com/wi >> e...@zeus.theochem.tuwien.ac.at/index.html >> <https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=ngZkWbqI6K59nCpluX4xlir-OyGyv_h5Ol4p9VhbIZc&s=VqYT43eolMtyTb4sbesYwg5AmvlGzYB3eWUXXVTNY3E&e=> >> >> > -- Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi www.numis.northwestern.edu ; Corrosion in 4D: MURI4D.numis.northwestern.edu Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent Co-Editor, Acta Cryst A
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