Dear Prof. Peter Blaha,
I am deeply grateful for your assistance. I have finally understood the
'klist' by examining the 'klist_band' generated by xcrysden. It turns out that
the coordinates within the 'klist' are referenced to the conventional
reciprocal basis rather than the primitive recipr
Dear Prof. Peter Blaha,
Thank you very much for your reply. I apologize if I may have been a bit
persistent, but unfortunately, the issue still persists. Your recent emails
have been explaining concepts that I already understand, or at least, I believe
I fully comprehend the explanations of int
Dear Prof. Peter Blaha,
I hope this message finds you well.
I wanted to express my gratitude for your prompt reply. I truly appreciate the
time and effort you have taken to assist me with my query.
However, I apologize for any misunderstanding. While I do have a grasp of the
concepts surrou
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
Dear Prof. Peter Blaha,
Thank you very much for your new fix.
I have another question. When we generate an fbz 10x10x10 non-shifted kmesh for
CaFe2As2, the klist file contains 1000 points. However, many of these points
fall outside the 10x10x10 range. For example, the 560th point is listed as
Dear Prof. Peter Blaha,
I think I found another issue with kgen -1 mode especially concerned with
I4/mmm symmetry.
As previously mentioned, the '-1' mode of kgen generates uneven k divisions, as
you rightly pointed out. However, I've observed potential issues with the
weight of the uneven k
Dear Prof. Peter Blaha,
Thank you so much! It works!
best regards
-- Original --
From:
"A Mailing list for WIEN2k users"
Dear Prof. Peter Blaha
Thank you so much for your reply! But I can not find your attachment of
bravai.f.gz
best regards
-- Original --
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