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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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About CBM,VBM, CSB and VSB KPOINTS #16

Open yjhao11 opened 4 months ago

yjhao11 commented 4 months ago

Dear Tao, For CBM, VBM, CSB and VSB calculation, KPOINTS generated by difference method, How to take out that document separately from program. I want to calculate CBM ,VBM, CSB and VSB by hse method. How to generate KPOINTS file. Thank you very much! Best wishes, Y.J.Hao

Baijianlu commented 4 months ago

Hi，

For effective mass, I don't suggest you use HSE method to do the calculation, since it highly possible cannot be converged. If you insist doing so, it almost the same as band structure calculation using HSE. If you want generate KPOINTS file for effective mass calculation, please check emc.py file, also the related part in AICON2 paper.

From: yjhao11 @.***> Sent: 16 May 2024 05:22:20 To: Baijianlu/AICON2 Cc: Subscribed Subject: [Baijianlu/AICON2] About CBM,VBM, CSB and VSB KPOINTS (Issue #16)

Dear Tao, For CBM, VBM, CSB and VSB calculation, KPOINTS generated by difference method, How to take out that document separately from program. I want to calculate CBM ,VBM, CSB and VSB by hse method. How to generate KPOINTS file. Thank you very much! Best wishes, Y.J.Hao

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yjhao11 commented 4 months ago

Okay, Thank you very much!