[Wien] Error: 'LOPW plane waves exhausted'

2011-07-28 Thread Laurence Marks
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,

[Wien] Error: 'LOPW plane waves exhausted'

2011-07-28 Thread pascal boulet
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

[Wien] Error: 'LOPW plane waves exhausted'

2011-07-28 Thread Laurence Marks
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.

[Wien] Error: 'LOPW plane waves exhausted'

2011-07-26 Thread pascal boulet
-BEGIN PGP SIGNED MESSAGE- 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