[Re:02] New publication using AkaiKKR

Posted on : December 29, 2016 (Thu) 06:24:19

by prashant singh

Dear Hitoshi,

Very nice publication indeed with good science.
May I ask how did you plot BSF along the cross section using AKAI-CPA code. I mean, we can calculate along the path with respect to energy. But how to plot as Fig.5 and Fig.6 in your publication. That is very interesting.

Is this script in their in the code?

Thanks a lot for the help.
Prashant.

[Re:06] [Re:02] New publication using AkaiKKR

Posted on : January 10, 2017 (Tue) 16:42:32

by Hitoshi GOMI

Hello Prashant,

> NOTE: It can be helpful if you can explain how to chose the wedge in different plane.

Thank you for your comments.
I will add some texts and sample projects.

Hitoshi

[Re:05] [Re:02] New publication using AkaiKKR

Posted on : January 06, 2017 (Fri) 07:58:32

by prashant singh

Dear Hitoshi,

First of all many-many thanks for the script. Its very well written and working fine.

I'm testing on BCC/FCC will update in any issue.
NOTE: It can be helpful if you can explain how to chose the wedge in different plane. As I see in the script its not simple choice of symmetry points.

Thank you very much.
Prashant

[Re:04] [Re:02] New publication using AkaiKKR

Posted on : January 05, 2017 (Thu) 23:02:16

by Hitoshi GOMI

Hello Prashant,

Here is the tentative verstion of the script with a sample project of NaWO3.
Please follow the instruction written in NaWO3-FS.sh.
ttps://www.dropbox.com/s/mz7g0puhn84ikr0/FermiSurface.tar.gz?dl=0

If it works fine, I would like to upload to my website (or somewhere).
Could you comment on the script?

Hitoshi

[Re:03] [Re:02] New publication using AkaiKKR

Posted on : January 05, 2017 (Thu) 07:39:25

by prashant singh

Dear Hitoshi,

I want to plot BSF for BCC brillouin zone in 100-plane, i.e. G-H-N-G cross section, can you help me extract this data from AKAI-BSF program.

Thanks again

[Re:02] [Re:02] New publication using AkaiKKR

Posted on : January 04, 2017 (Wed) 04:09:44

by prashant singh

Dear Hitoshi,

Thanks for the reply. This will be great if you can share the script.
I have couple of questions:

(1) How you choose the cross section e.g. say in BCC/FCC, is it different than choosing regular BSF directions?
(2) How you chose BSF at E_{F} only?

In AKAI-KKR code input file, what are the seetings we should do?

It will be great if you can share the ideas to follow to generate the plot.
Thanks a lot.

Best Regards.
Prashant

[Re:01] [Re:02] New publication using AkaiKKR

Posted on : January 03, 2017 (Tue) 00:35:20

by Hitoshi GOMI

Hello Prashant,

Thank you for interested in our study.
I wrote a shell script.
1. Run spc calculation for k-point mesh at the cross section
2. Pick the BSF at the Fermi energy
3. Plot

I am now preparing to share the files.
If you want, I can send you the tentative verstion.

Hitoshi