[Pw_forum] QHA: There is still a bug in the DOS calculation

Uri Argaman argamanu at post.bgu.ac.il
Fri Mar 28 12:57:02 CET 2014


Dear Paolo Giannozzi
I reported a bug in the QHA DOS calculation a few weeks ago in hexagonal
phases. The reason of this bug is that the ratio c/a in reciprocal lattice
is a/c. I see that you corrected this bug in the hexagonal case  but not in
other cases, for example ibrav=6 (tetragonal).
Thank you
Uri Argaman
Ben-Gurion University
Israel
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