Hi, I think structure is correct because it has run successfully in quantum espresso. In the initialization I am getting this warning: Commandline: *x symmetry * Program input is: *""*
alpha(2) .gt. 91.0; reset to 90.1 0.0u 0.0s 0:00.00 0.0% 0+0k 0+48io 0pf+0w Is it reason for the error? How can I find alpha(2)? In which file? Regards wasim On Wed, Apr 8, 2015 at 1:05 PM, Lyudmila Dobysheva <lyuk...@mail.ru> wrote: > On 08.04.2015 09:55, wasim raja Mondal wrote: > >> SECLR4 - Error >> > > Such an error in older versions of WIEN had appeared sometimes because of > (IMHO) unexpected orthogonality of basis which, maybe occasionally, > appeared when one reduced interatomic distances. > I would make the following: > 1) take the earliest version of WIEN > 2) make a fresh directory and copy there the last struct and > initialization files, reproduce the error under fresh WIEN, > play with parameters in order to clear the problem, > 3) meanwhile, search the mailing list with the words SECLR4 - Error and > see how it was solved earlier > 4) send us more information if you fail. > > You may also try slightly different lattice parameters, with a hope that > this will help. > By the way, make "x nn" and check if there is no overlapping for this > struct file. > > 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 >
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