[Wien] Suggestion for LOPW error

[Laurence Marks]

You are right in part that the issue with orthogonality only became
apparent with MSR1a, and was hidden before. However, rather than
turning it off there is a different patch (from Peter) which may
already be in the web version and/or was sent by email to the list.
What it does it first try the more precise orthogonalization, and if
this fails goes back to an older, less exact orthogonalization.

2012/2/9 David Tompsett <dat36 at cam.ac.uk>:
> Dear All,
>
> There have been several discussions over the past year regarding errors of
> LOPW plane waves exhausted in high symmetry cells. I have recently come
> across the same problems in a cubic (space group 212) cell. I could only
> avoid them by taking RKmax up to 9.5. This however, seems to be nearing the
> point of overcompleteness in the basis set?
>
> From the discussions it seems the problem arises due to additional
> constraints on orthogonality imposed to accommodate the new MRS1a mixer.
> Since it is unlikely that someone will need to use this new mixer procedure
> for high symmetry cells, can I suggest that the orthogonality condition is
> automatically relaxed when the new mixer is not used. Maybe this has already
> been incorporated for a new release. Good treatment of high symmetry is one
> of the strengths of Wien2k.
>
> Best,
> David.
>
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-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu 1-847-491-3996
"Research is to see what everybody else has seen, and to think what
nobody else has thought"
Albert Szent-Gyorgi