Re: [Wien] Inconsistency in kgen

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

Re: [Wien] Inconsistency in kgen

Dear Prof. Peter Blaha, Thank you so much! It works! best regards --Original-- From: "A Mailing list for WIEN2k users"

Re: [Wien] Inconsistency in kgen

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

Re: [Wien] Inconsistency in kgen

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

Re: [Wien] Inconsistency in kgen

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

Re: [Wien] Inconsistency in kgen

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

Re: [Wien] Inconsistency in kgen

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

Re: [Wien] Inconsistency in kgen

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

Re: [Wien] Inconsistency in kgen

DearProf. Peter Blaha Thank you so much for your reply! But I can not find your attachment of bravai.f.gz best regards --Original-- From:

Re: [Wien] Inconsistency in kgen

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