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How to use the results of unfolding to draw band dispersion Date: 2023/08/22 22:54 Name: Ye Zhang   <lzddyouxiang@gmail.com> Dear developers, I used the band unfolding method to calculate the superlattice 4H-SiC(3*3*1). And I get .unfold_totup and .unfold_orbup and .unfold_plotexample. I want to draw a line graph like conventional calculations，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.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 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 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 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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