[Wien] Single k-points HSE

[delamora]

One k point are for large cells, such as surfaces, and I have done calculations and I did not have a problem.

               Pablo
________________________________
De: wien-bounces at zeus.theochem.tuwien.ac.at <wien-bounces at zeus.theochem.tuwien.ac.at> en nombre de Laurence Marks <L-marks at northwestern.edu>
Enviado: sábado, 27 de junio de 2015 06:36 a. m.
Para: A Mailing list for WIEN2k users
Asunto: Re: [Wien] Single k-points HSE


Memory & time

---
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 20:50, "tran at theochem.tuwien.ac.at<mailto:tran at theochem.tuwien.ac.at>" <tran at theochem.tuwien.ac.at<mailto:tran at theochem.tuwien.ac.at>> wrote:
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<mailto:tran at theochem.tuwien.ac.at>" <tran at theochem.tuwien.ac.at<mailto: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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