[Wien] Single k-points HSE

Laurence Marks L-marks at northwestern.edu
Fri Jun 26 13:55:59 CEST 2015


Dear All,

Has anyone tried to do a single k-point HSE calculation for a surface, I.e.
gamma point, and can share information? ( I know that there is a small
issue with the non parallel lapw1/lapw2 in the first iteration, but I think
I know how to work around that.)

If not, perhaps comments on how good (or bad) using the reduced k-mesh is
would be informative.

---
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 has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
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