[Wien] Berrypi & w2w

Peter Blaha pblaha at theochem.tuwien.ac.at
Mon Aug 24 20:47:47 CEST 2020


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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