I guess one first needs to know why the nn problem occurs, then the solution of the problem is much simpler. I would NEVER compare calculations with different RMT settings !
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 and Max Planck Institute for Chemical Physics of Solids 01187 Dresden ________________________________________ Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Lyudmila Dobysheva [lyuk...@mail.ru] Gesendet: Donnerstag, 12. Januar 2017 08:31 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] problem in 2Doptimize.job or in my method ... 12.01.2017 01:15, Dr. K. C. Bhamu wrote: > _In the new test, I did not encounter the nn problem for "-6 -4 -2 0 > 2 4 6" volume changes and -4, -2, 0 2 4 for c/a._ > _Should I take this small value only? __I wanted to optimise it for > some more parameters but it giving nn error beyod these range._ Yes, first you optimize in the range which works, then you look at the results and if the minimum that you are searching is inside this range - you have it, if it is at closer distance (where now you have the nn problem) you decrease Rmt and calculate again. Best wishes Lyudmila Dobysheva ------------------------------------------------------------------ Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. 426001 Izhevsk, ul.Kirova 132 RUSSIA ------------------------------------------------------------------ Tel.:7(3412) 432045(office), 722529(Fax) E-mail: l...@ftiudm.ru, lyuk...@mail.ru (office) lyuk...@gmail.com (home) Skype: lyuka17 (home), lyuka18 (office) http://ftiudm.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 _______________________________________________ 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