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."
Add two spaces before the 496 and run again.
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Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
http://www.numis.northwestern.edu
Corrosion in 4D http://MURI4D.numis.northwestern.edu
Co-Editor, Acta Cryst A
"Research is to see what everybody else h
Boy you are boring,
No one knows what you did in particular, so how can anyone answer ?
and not everyone likes to work for you at Sunday
Do what Laurence suggested: Why do you have in the first cycle of your
attached file 496 electrons and later only 96 ? Did you check that ?
Ciao
Gerha
This would be better that you send the whole file case.scf, not only
a part of it. This would help us to understand the problem.
F. Tran
On Sun, 27 Sep 2015, Marzieh Gh wrote:
Dear Prof.Blaha & Tran & Laurence Marks
I'm calculating electronic band structure of KTiOPO4 & isostructural
cry
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