[Pw_forum] inhomogeneous K-point sampling

[Nicola Marzari]

> On May 28, 2009, at 6:00 AM, Aritz Leonardo Liceranzu wrote:
>> For this purpose, I need to be able to construct nonuniform reciprocal 
>> grids in the IBZ with their corresponding wafunctions and weights. I 
>> am trying to figure out how to do this so I guess that first I will 
>> need to understand how Monkhorst-Pack grids are generated and more 
>> precisely the corresponding the weights of each kpoint.


Dear Aritz,


would Wannier interpolation work for this ? I.e. you calculate
Bloch states on a Monkhorst-Pack mesh, transform them into
(maximally-localized) Wannier functions, and then interpolate
back at any arbitrary k-point ?

There is a detailed 2007 PRB on this, by Yates/Souza/Vanderbilt.

			nicola


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