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
-- Original --
From: "A Mailing list for WIEN2k users" ;
Date: Fri, Mar 22, 2024 04:36 PM
To: "wien";
Subject: Re: [Wien] Inconsistency in kgen
In outputkgen the direct and reciprocal bravais matrices are printed.
They can be used to multiply the cor
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
istance with this matter.
Thank you very much for your time and consideration.
best regards
-- Original --
From: "A Mailing list for WIEN2k users" ;
Date: Fri, Mar 22, 2024 03:17 PM
To:
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
umns is just 2nd,3rd,4th column of klist divided by 4,
but what is the meaning of the right 3 columns?
best regards
-- Original --
*From:* "A Mailing list for WIEN2k users" ;
*Date:* Thu, Mar 21, 2024 03:48 PM
*To:* "wien";
*Subject:* Re:
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
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
t;10 10 10" really refers? Please help. Thank you very much.
Best regards,
-- Original --
*From:* "A Mailing list for WIEN2k users" ;
*Date:* Wed, Mar 20, 2024 05:48 AM
*To:* "wien";
*Subject:* Re: [Wien] Inconsistency in kgen
Hi,
Yes, my fix was
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
* Mon, Mar 11, 2024 08:33 PM
*To:* "wien";
*Subject:* Re: [Wien] Inconsistency in kgen
Ups.
Here it comes.
Am 11.03.2024 um 13:26 schrieb balabi via Wien:
> Dear Prof. Peter Blaha
>
> Thank you so much for your reply! But I can not find your attachment of
>
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"
-- Original --
*From:* "A Mailing list for WIEN2k users" ;
*Date:* Mon, Mar 11, 2024 04:03 PM
*To:* "wien";
*Subject:* Re: [Wien] Inconsistency in kgen
Hi,
Thank you very much for your report. I can confirm the problem.
Both, for bct and bco lattices (body
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:
Hi,
Thank you very much for your report. I can confirm the problem.
Both, for bct and bco lattices (body-centered tetragonal or
orthorhombic) kgen enforced in default modes equal divisions of the
reciprocal lattice vectors (as it should be for bcc). This was not a
good choice and the
Dear wien2k developers and users,
I am using wien2k 23.2 and working with CaFe2As2 structure which has I4/mmm
symmetry. I am trying to generate klist using kgen. The kgen has several
mode:
the 1st mode is to specify k-mesh density
NUMBER OF K-POINTS IN WHOLE CELL: (0 for 3 divisions of K,
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