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Baijianlu / AICON2

AICON2: A program for calculating transport properties quickly and accurately
GNU General Public License v3.0
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two questions #5

Open antonf-ekb opened 2 years ago

antonf-ekb commented 2 years ago

Hi! I really appreciate the idea of AICON2 code but I have 2 questions regarding its use: 1) I see that bandplot.py scripts are used to identify reciprocal coordinates of CBM/VBM, but how these coordinates are found in the case of VSB? 2) How the k-point grid for the bandstructure (KPOINTS) at equilibrium and 0.5per/1.0per is generated?

Best regards, Anton.

Baijianlu commented 2 years ago

Hello Anton,

Thanks for interesting in this program. I use pymatgen to find CBM, VBM and VSB. You can find the code in electron.py. For Kpoint used for band structure calculation, it is also relied on pymatgen.

Regards, Tao

From: antonf-ekb @.***> Sent: 20 February 2022 16:37 To: Baijianlu/AICON2 Cc: Subscribed Subject: [Baijianlu/AICON2] two questions (Issue #5)

Hi! I really appreciate the idea of AICON2 code but I have 2 questions regarding its use:

  1. I see that bandplot.py scripts are used to identify reciprocal coordinates of CBM/VBM, but how these coordinates are found in the case of VSB?
  2. How the k-point grid for the bandstructure (KPOINTS) at equilibrium and 0.5per/1.0per is generated?

Best regards, Anton.

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