[Wien] 'LOPW' - Plane waves exhausted

[Gerhard Fecher]

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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