Hi,
No, you should not modify the kmesh.
The k-vectors are generated in the primitive (non-orthogonal) basis, but
transformed afterwards to carthesian coordinates.
By this operation, some of the k-points may obtain values larger than one.
Note, that in carthesian coordinates, the BZ does not go
Hello experts,
This is regarding Chern Number calculation of a material. As mentioned in the
article "https://doi.org/10.48550/arXiv.2303.16306; I have done the procedures
smoothly for calculating wcc but whenever I try to calculate the Chern Number
using Chern.py script I got the following
Dear Prof. Peter Blaha,
Thank you so much for your reply. But I think you might have misunderstood me.
I understand the difference between internal and cartesian coordinates.
Let me take for example, Let us generate 4x4x4 mesh by 'x kgen -fbz' for
CaFe2As2 I4/mmm structure. The klist is as
Hi,
after an optical calculation of a narrow gap semiconductor with PBEsol
functional, I obtained a zero imaginary part and a constant real part
(equal to 1) of the dielectric function.
More details :
23.2 version
init -prec 2 -numk 1500 -nohdlo -sp -b
runsp -p -ec 0.1
input files are in
Dear Prof. Peter Blaha,
Sorry for the wrong format of previous email. I hope this email is fine.
Thank you so much for your reply. But I think you might have misunderstood me.
I understand the difference between internal and cartesian coordinates.
Let me take for example, Let us generate
Dear Prof. Peter Blaha,
Sorry again, the format of the file content looks really weird when it appears
in the mail archive. I don't know what's going on. I've attached two files here.
best regards
I4mmm.klist
Description: Binary data
I4mmm.outputkgen
Description: Binary data
6 matches
Mail list logo
