[Wien] 'LOPW' - Plane waves exhausted

[Laurence Marks]

http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-August/015142.html

2011/10/2 Gerhard Fecher <fecher at uni-mainz.de>:
> I am calculating alpha-Mn (I -43m, cI58) using the latest Version of Wien2k
> and face a problem that appeared sometime ago to someone else for gamma-brass, too.
>
> The 'LOPW' error appears for more than 2 k-points in the irrep part of the BZ.
> It is interesting to note that it was running with some older Version of Wien2k with much more
> k-points and all other input unchanged (I just did not finish that calculation and don't remember
> which Version of Wien it was).
>
> Peter,
> in about July you were sending a revised lopw.f with relaxed conditions for orthogonality, unfortunatel I don't have it anymore,
> could you  (or anyone else) send it to me that I can test wether it also solves my problem.
> (I have an struct file attached that was created from a P1 cif File, alternative positions for the atoms
> result in the same error)
>
> Ciao
> Gerhard
>
> ====================================
> Dr. Gerhard H. Fecher
> Institut of Inorganic and Analytical Chemistry
> Johannes Gutenberg - University
> 55099 Mainz
>
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>



-- 
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2220 N Campus Drive
Northwestern University
Evanston, IL 60208, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L-marks at northwestern dot edu
Web: www.numis.northwestern.edu
Research is to see what everybody else has seen, and to think what
nobody else has thought
Albert Szent-Gyorgi