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
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 4x4
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 be
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 attach
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 err
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
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