I forgot to remove the PGP signature. That's probably the reason why the
filter was triggered.
Regarding the plane waves exhaust, I guess that it is a more difficult
problem than just a too low RKmax value, because I have increased RKmax
up to 12 and I still observe Wien2K crashing.
For now, I
Please send me the struct (off the listserver) -- I will play around.
Peter is the one who will eventually solve this, but I guess he is on
travel.
A hack -- reduce the symmetry keeping the same cell, or perhaps switch
to the primitive. This can be done but needs some experience with
Wien2k. Alter
This is tricky, particularly as something in your email triggered
gmail's spam filter.
More information than you want to know. A change was made in Wien2k 11
was made to improve the orthogonality of the orbitals, to get rid of
what I call "ghost forces" that showed up with MSR1a. These are
sudden,
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Hash: SHA1
Dear all,
I am trying to set up calculations on a Gamma brass structure. The
problem is that W2K (version 11) stops with the error 'LOPW plane waves
exhausted' in lapw1. The topic has already been reported on the list
(Feb. 2011) but the answers the
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