You have asked enough questions on this list, so you should know:
a) Nobody can do more than make a wild guess without specific information
from the error & output files.
b) Ignoring the symmetry of Imma that Wien2k finds, and using instead P1
can be expected to lead to problems.
c) Bad models
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
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.
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
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