[Pw_forum] QHA for hexagonal phases

Uri Argaman argamanu at post.bgu.ac.il
Mon Mar 17 16:36:37 CET 2014


Dear QE users
I want to calculate thermodynamic properties of hexagonal phases (not HCP,
c/a not equal to (8/3)^0.5) using QHA package of the QE. I need the
tetrahedra file for hexagonal Brave lattice with a arbitrary c/a. Where can
I found this file or where can I find instruction how to write these files.
Thank you
Uri Argaman
Ben-Gurion University
Israel
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