[Wien] strange(?) LOPW - Error

[Fecher, Gerhard]

Thank you

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."

====================================
Dr. Gerhard H. Fecher
Institut of Physics
Johannes Gutenberg - University
55099 Mainz
________________________________________
Von: Wien [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von Peter Blaha [peter.blaha at tuwien.ac.at]
Gesendet: Montag, 29. Januar 2024 09:38
An: wien at zeus.theochem.tuwien.ac.at
Betreff: Re: [Wien] strange(?) LOPW - Error

I crosschecked   lopw.f again.

It has a remark about an "experimental check", that not only the Overlap
matrix elements including phase factors are orthogonal, but already the
K-vectors are not linear dependent. The latter is a much faster check,
but maybe too restrictive.
When I remove this additional check, it runs through and the eigenvalues
look reasonable (and for k-vectors which run through, the eigenvalues
are identical (although the K attachments are different).

You may want to test this version.

Regards
Peter

Am 28.01.2024 um 12:20 schrieb Fecher, Gerhard:

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