There is no evidence that this matters. In principle one can increase
CLUSTERSIZE and I once added something to dynamically do this but it
did not seem to matter. Ignore it.
2011/6/3 David Tompsett dat36 at cam.ac.uk:
Dear All,
I have recently compiled the latest Wien2k 11 release, but have
lapw2 -up (17:59:01) Segmentation fault
0.084u 0.004s 0:00.08 100.0% 0+0k 0+0io 0pf+0w
Search the mailing list archive for 'segmentation fault' : this has been
discussed many times before.
Stefaan
I have calculated LS coupling with dm, but have not found where
calculated orbital moments are.
With values '1 3' in the last line of case.indmc, you find the orbital
moments of the orbitals that are specified in case.indmc in case.scfdmup.
Stefaan
I am really wondering if we have to relax structure everytime when
calculating magnetic materials.
When relaxed, the magnetic properties, especially K value, become too
far from experimental data; K value calculated from not relaxed
structure is also far from the experimental one.
Hard to
To find the magntic anisotropy is a brute force job (see chapter 4.6.4 of the
textbook of J K?bler, Theory of itinerant electron magnetism),
that means you need really many k-points
(The question is what is many ? As answer from experience I would say: If you
think you have enough then just take
El 03/06/11 08:06, Peter Blaha escribi?:
If it gives a small U for a 5d system, it gives the expected result.
The method is reliable if a) most of the considered electrons (5d)
are localized
within the atomic sphere and b) is only reliable when LDA+U is
appicable, that means
if atomic
several times to fit experimental one, but still question myself if
that is okay.
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