[Wien] Single k-points HSE

[tran at theochem.tuwien.ac.at]

why?

On Fri, 26 Jun 2015, Laurence Marks wrote:

> 
> The first one to establish (I believe) weights or similar. By default this is not -p, so will crash for a large system.
> 
> ---
> 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
> 
> On Jun 26, 2015 19:58, "tran at theochem.tuwien.ac.at" <tran at theochem.tuwien.ac.at> wrote:
>       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
>       >
>       >
>       >
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> 
>