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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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Dear All,<br><br>There have been several discussions over the past year reg=
arding 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?<br>
<br>From the discussions it seems the problem arises due to additional cons=
traints on orthogonality imposed to accommodate the new MRS1a mixer. Since =
it is unlikely that someone will need to use this new mixer procedure for h=
igh symmetry cells, can I suggest that the orthogonality condition is autom=
atically relaxed when the new mixer is not used. Maybe this has already bee=
n incorporated for a new release. Good treatment of high symmetry is one of=
 the strengths of Wien2k.<br>
<br>Best,<br>David.<br>

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