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Unit of x-axis (k-points) in BANDDAT1 file?
Date: 2021/06/13 03:40
Name: Simba   <pshubham2805@gmail.com>

Dear Developers,

I want to find out the Rashba parameter which is, alpha = 2E_R/k_R. Where E_R is the y-axis (energy axis) and k_R is the k-point axis in
BADNDAT1 file. Could you please tell me what is the unit of x-axis? Is it Angstroms inverse? Do I have to divide the alpha by '2 pi' factor
for normalization or not like in VASP?

Thank you,
Simba
メンテ
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Re: Unit of x-axis (k-points) in BANDDAT1 file? ( No.1 )
Date: 2021/06/13 04:01
Name: Naoya Yamaguchi

Dear Simba,

The unit of the k-vector is Bohr^{-1}.

Regards,
Naoya Yamaguchi
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Re: Unit of x-axis (k-points) in BANDDAT1 file? ( No.2 )
Date: 2021/06/13 14:12
Name: Simba  <pshubham2805@gmail.com>

Thank you so much for your quick response.
Would you please tell me what is the process of finding the Rashba parameter in OpenMX? I am getting wrong result. Maybe I am missing some factor. I known the formula is 2E_k/k_R. Is there any factor I have to multiply or divide?

Regards,
Simba
メンテ
Re: Unit of x-axis (k-points) in BANDDAT1 file? ( No.3 )
Date: 2021/06/13 14:48
Name: Naoya Yamaguchi

Dear Simba,

The process with 2E_R/k_R is to get a doubled value of the slope of a line through the degenerate point (time reversal invariant momentum point) and extreme point. You must convert the unit from eV・Bohr to eV・Å.

Regards,
Naoya Yamaguchi
メンテ
Re: Unit of x-axis (k-points) in BANDDAT1 file? ( No.4 )
Date: 2021/06/13 17:10
Name: Simba  <pshubham2805@gmail.com>

Yes Sir,
This is what I did. But with this, I am not getting the right result.
If you know is there any factor I have to multiply or divide?
メンテ
Re: Unit of x-axis (k-points) in BANDDAT1 file? ( No.5 )
Date: 2021/06/13 18:59
Name: Naoya Yamaguchi

Dear Simba,

>This is what I did. But with this, I am not getting the right result.
>If you know is there any factor I have to multiply or divide?

If you have done the unit conversion, there are no longer factors. The magnitude of spin splitting is sensitive to the calculation condition (e.g. computational models).

Regards,
Naoya Yamaguchi
メンテ

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