[Wien] 'LOPW' - Plane waves exhausted

[Gerhard Fecher]

Thank you,
it works

Ciao
Gerhard

====================================
Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
________________________________________
Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at]" im Auftrag von "Laurence Marks [L-marks at northwestern.edu]
Gesendet: Sonntag, 2. Oktober 2011 16:20
Bis: A Mailing list for WIEN2k users
Betreff: Re: [Wien] 'LOPW' - Plane waves exhausted

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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> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>



--
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
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