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