The Te (prototype Se,hP3,152) structure has the Pearsonsymbol hP3 but the structure file contains 6 atoms, the Wyckoff position is 3a and that has a multiplicity of 3 and not of 6. I guess the z-parameter or anything else is wrong with the structure that is most probably not a bug in the program
Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with you, is that you have never actually known what the question is." ==================================== Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz ________________________________________ Von: wien-boun...@zeus.theochem.tuwien.ac.at [wien-boun...@zeus.theochem.tuwien.ac.at]" im Auftrag von "Laurence Marks [l-ma...@northwestern.edu] Gesendet: Mittwoch, 5. Februar 2014 17:00 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] Persisting LOPW and LAPW1 errors - bug of nn? You are right, there seems to be a nn bug. This may explain everything including the LOPW exhausted error. On Wed, Feb 5, 2014 at 8:48 AM, Lyudmila Dobysheva <lyuk...@mail.ru> wrote: > On 05.02.2014 14:29, Muhammad Sajjad wrote: >> I am running SCF calculations for Se (structure is attached) with WCGGA >> and LSDA using Wien2k 12 version. With WCGGA, an error LOPW (plan waves >> exhausted) appear... >> Then I used LSDA and tis time the error arises in LAPW 1 and its > > It is rather strange that program cannot find the error at the stage of > initialization, because let's see: atoms 1 and 5, 2 and 4, 3 and 6 are > very-very close > ATOM -1: X=0.26900000 Y=0.00000000 Z=0.83330000 > MULT= 6 ISPLIT= 8 > -1: X=0.00000000 Y=0.26900000 Z=0.16663333 > -1: X=0.73100000 Y=0.73100000 Z=0.49996667 > -1: X=0.00000000 Y=0.26900000 Z=0.16670000 > -1: X=0.26900000 Y=0.00000000 Z=0.83336667 > -1: X=0.73100000 Y=0.73100000 Z=0.50003333 > > I'd say this is almost bug of nn. > > Best wishes > Lyudmila Dobysheva > ------------------------------------------------------------------ > Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. > 426001 Izhevsk, ul.Kirova 132 > RUSSIA > ------------------------------------------------------------------ > Tel.:7(3412) 218988(office), 722529(Fax) > E-mail: l...@ftiudm.ru, lyuk...@mail.ru (office) > lyuk...@gmail.com (home) > Skype: lyuka17 (home), lyuka18 (office) > http://fti.udm.ru/content/view/25/103/lang,english/ > ------------------------------------------------------------------ > _______________________________________________ > 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 -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu 1-847-491-3996 "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 _______________________________________________ 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