Hi,
> Yes, WIEN2k is ready to accept any k-grid when using smearing
> methods,
> however, you need to supply the proper weights.
Great :-)
>
> I do not know what symmetry your cell has, but I can see only weights
> of
> 1, 2 and 4 ? Is this correct ?
> It means you have only 4 symmetry
Also, are your differences from one scf or did you converge? Often when
converged the differences in meshes are much less in my experience.
N.B., you can check forces at the bottom of case.scf2 to ensure that you
have the appropriate symmetry.
--
Professor Laurence Marks
Department of Materials
Hi,
Yes, WIEN2k is ready to accept any k-grid when using smearing methods,
however, you need to supply the proper weights.
I do not know what symmetry your cell has, but I can see only weights of
1, 2 and 4 ? Is this correct ?
It means you have only 4 symmetry operations for this cell ??
Dear Wien2k mailing list,
Is Wien2k ready for a general k-point grid or is some part of the code
assuming regular grid?
I was reading some papers about how the generalized regular k-point
grids have better efficiency over the standard Monkhorst-Pack ones...
For example this paper has also an
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