This thread is locked.Only browsing is available.
 Top Page > Browsing
 Unit of x-axis (k-points) in BANDDAT1 file? Date: 2021/06/13 03:40 Name: Simba   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 inBADNDAT1 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' factorfor normalization or not like in VASP?Thank you,Simba
 Page: [1]

 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 Re: Unit of x-axis (k-points) in BANDDAT1 file? ( No.2 ) Date: 2021/06/13 14:12 Name: Simba  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 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 Re: Unit of x-axis (k-points) in BANDDAT1 file? ( No.4 ) Date: 2021/06/13 17:10 Name: Simba  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? 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

 Page: [1]