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Unfolding in openmx
Date: 2025/01/08 00:01
Name: Md Aktar Hossain   <mdhossainbhu@gmail.com>

Dear OpenMX Community,

I am a new user of OpenMX and have recently started learning it for my research. As part of this process, I am exploring the unfolding technique in OpenMX. Currently, I am working with a 4-layer Cu(111) slab and a 2x2 supercell. I have successfully plotted both the primitive and unfolded band structures, similar to the example shown for SiC.

However, I am encountering an issue. Specifically, I would like to generate a line band structure plot from the .unfold_totup file, but I am unable to do so. I would greatly appreciate any guidance on how to resolve this issue.

Thank you in advance for your time and assistance!

Best regards,
Md Aktar Hossain
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Re: Unfolding in openmx ( No.1 )
Date: 2025/01/18 17:26
Name: Naoya Yamaguchi

Hi,

If the band structure is unfolded when the supercell system is comprised of a perfect crystal, the unfolded band structure can be made to perfectly match the band structure of the primitive cell if the reference system is a primitive cell, so in a strict sense the band structure can be expressed as a line, but this is not the case for non-perfect crystals.

If you really want to draw them as lines, you can do this by drawing lines between the points you draw for lines.

Regards,
Naoya Yamaguchi
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