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Sat Aug 27 08:05:33 CEST 2011


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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