[Wien] Problem in Gap value??(semiconductor not mettalic)

[Fecher, Gerhard]

Does the structure have inversion symmetry or is it a complex calculation ?

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 Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden
________________________________________
Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von Martin Kroeker [martin at ruby.chemie.uni-freiburg.de]
Gesendet: Sonntag, 27. September 2015 12:48
An: wien at zeus.theochem.tuwien.ac.at
Betreff: [Wien] Problem in Gap value??(semiconductor not mettalic)

@Gerhard: I must say I have seen much worse here on this mailing list, and I
suspect Sunday may be a perfectly regular workday for her.

That said, there is something strange with this calculation, as people
more knowledgeable than me already noted. Did you change something
fundamental between calculations, or might two different jobs have
run in the same work directory ? It might help to see your case.in1
and/or case.struct as well.
--
Dr. Martin Kroeker            martin at ruby.chemie.uni-freiburg.de
c/o Prof.Dr. Caroline Roehr
Institut fuer Anorganische und Analytische Chemie der Universitaet Freiburg

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