[Wien] Single k-points HSE

[tran at theochem.tuwien.ac.at]

Hi,

what is the issue with non parallel lapw1/lapw2?

F. Tran

On Fri, 26 Jun 2015, Laurence Marks wrote:

> 
> 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
> 
> 
>