[Wien] Berrypi & w2w

[Rubel, Oleg]

P.S.: I tested spontaneous polarization in BaTiO3. With 1x1x1 k mesh we have Ps = 0.297 C/m2 vs the "good" result from 6x6x6 mesh of 0.305 C/m2. The difference is not that huge.

Oleg

________________________________________
From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of Rubel, Oleg <rubelo at mcmaster.ca>
Sent: Monday, August 24, 2020 16:17
To: wien at zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] Berrypi & w2w

Technically, it should work even with 1x1x1 mesh. The loop is closed in k space through periodic boundary conditions. For a surface, x1 mesh in the perpendicular direction should be sufficient.

Oleg

________________________________________
From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of Peter Blaha <pblaha at theochem.tuwien.ac.at>
Sent: Monday, August 24, 2020 14:47
To: wien at zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] Berrypi & w2w

I'd guess that for an insulator this is not a problem.

It would be problematic for metals, but berrypi is not for metals anyway.

Am 24.08.2020 um 19:52 schrieb Laurence Marks:
> Does anyone know if berrypi /w2w require a 3D k-mesh, e.g. what will
> happen with a surface calculation where along the long direction there
> is only one k-point?
>
> --
> Professor Laurence Marks
> Department of Materials Science and Engineering
> Northwestern University
> www.numis.northwestern.edu <http://www.numis.northwestern.edu/>
> Corrosion in 4D: www.numis.northwestern.edu/MURI
> <http://www.numis.northwestern.edu/MURI>
> 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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