[Pw_forum] inhomogenious k-points distribution

Stefano Baroni baroni at sissa.it
Thu Apr 23 07:34:43 CEST 2009

Hi! I think that would be useful, and not difficult to implement.
At the very least, I think that it would be enough to pass "manually"  
custom-defined sets of k points (with the associated weights) to bands.x

Just a word of warning for the younger members of this forum.
NO transition (direct or indirect) ever occurs at a specific point of  
the BZ. What Karoly meant is that in order to resolve the contribution  
of "critical points" to the absorption intensity (which give rise to  
Van Hove singularities in the spectrum), it would be useful to  
increase the k-point resulution in specific regions of the BZ.


On Apr 23, 2009, at 2:25 AM, Karoly Nemeth wrote:

> Hi,
> I was wondering whether it would be possible to define sub-regions  
> in the
> Brillouin-zone where PWSCF would calculate bands at an increased
> resolution as compared to the rest of the Brillouin zone. This might  
> be
> useful in spectroscopy, when one wants to study direct transitions
> happening at a specific k-points region.
> Thanks:
> Karoly
> ***********************************************************************
> Karoly Nemeth, Ph.D.
> Argonne National Laboratory
> 9700 S. Cass Ave. Argonne, IL 60439.
> Advanced Photon Source
> X-Ray Science Division
> Building 401, Room B4198
> Tel. 630-252-5813
> Fax: 630-252-3222
> ***********************************************************************
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