 Re: How to use the results of unfolding to draw band dispersion ( No.1 ) |
- Date: 2023/08/23 16:33
- Name: Naoya Yamaguchi
- Hi,
You can find information of the data format from https://www.openmx-square.org/openmx_man3.9/node168.html .
You can also refer to pp.24-46 of https://t-ozaki.issp.u-tokyo.ac.jp/ISS18/slides-1st/Summer_School_2018_CCLee.pdf .
Regards,
Naoya Yamaguchi
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| Re: How to use the results of unfolding to draw band dispersion ( No.2 ) |
- Date: 2023/08/24 11:56
- Name: Ye Zhang <lzddyouxiang@gmail.com>
- Dear Naoya Yamaguchi,
Thank you very much for your reply.
I have read what you said, but the graph produced using the band unfolding method is a scatter plot.
I used the first and second columns of data in .unfold_totup.
The data in .unfold_totup is not as well organized as the data in .BANDDAT1 obtained from conventional calculations.
If I use the data in .unfold_totup to draw the band structure diagram in the form of a line, it will be a mess.
So how should I handle the data in .unfold_totup.
Best regards,
Ye Zhang
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| Re: How to use the results of unfolding to draw band dispersion ( No.3 ) |
- Date: 2023/08/24 18:03
- Name: Naoya Yamaguchi
- Dear Ye Zhang,
Although it is not always possible to connect points in the unfolding, you can process data through a spreadsheet or make a Python code to reorganize the three columns of data, for example.
One way is as follows.
1. Store only the points with the large weight (the third column) in the E-k space
2. Give a "band index" to each point manually (this is not simple in most cases.)
3. Extract points with the same band index n in an order such that they form a line
Regards,
Naoya Yamaguchi
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| Re: How to use the results of unfolding to draw band dispersion ( No.4 ) |
- Date: 2023/08/24 22:43
- Name: Ye Zhang <lzddyouxiang@gmail.com>
- Dear Naoya Yamaguchi,
Thank you for your prompt reply.
I will try the way you mentioned.
Best regards,
Ye Zhang
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How to use the results of unfolding to draw band dispersion