[Wien] Single k-points HSE

[Laurence Marks]

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" <
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" <
> 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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> >
> >
> >
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