Optical Conductivity with SOC

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Optical Conductivity with SOC

Date: 2025/07/22 03:39
Name: Xueheng Kuang <xueheng.kuang@austin.utexas.edu>: Dear Developers,

I hope this letter could touch you. I'm Xueheng kuang, a postdoctor from UT autin. I'm trying to reprodue the optical conductivity of Fe bcc with SOC using OpenMX 3.9.9, which has been shown in your code example (https://sites.google.com/site/ytl821/home/codes) and the paper(PHYSICAL REVIEW B 98, 115115 (2018)
Tight-binding).
But I always encounter the error after SCF as below,

Intel MKL ERROR: Parameter 10 was incorrect on entry to ZHEEVX.
Intel MKL ERROR: Parameter 10 was incorrect on entry to ZHEEVX.
Intel MKL ERROR: Parameter 10 was incorrect on entry to ZHEEVX.
Intel MKL ERROR: Parameter 10 was incorrect on entry to ZHEEVX.
Intel MKL ERROR: Parameter 10 was incorrect on entry to ZHEEVX.

But it works well without SOC.
Could you please give me some supports or guidance to solve this problem?
Thank you very much!

Best,
Xueheng

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Re: Optical Conductivity with SOC ( No.1 )

Date: 2025/07/24 13:52
Name: Yung-Ting Lee

Dear Xueheng,

Upon reviewing the optical code with SOC, I notice that several parameters - such as MaxN (maximum number of orbitals) - have been updated in the patch file.

Therefore, the ZHEEVX subroutine can't be used for solving eigenvalues and eigenvectors in the "Band_DFT_NonCol_Optical.c".

After the patch released, I was not verified the optical code with SOC.

I’ll examine the optical code "Band_DFT_NonCol_Optical.c" for optical calculations of materials with SOC.

Thank you very much for your question.

Best regards,
Yung-Ting Lee

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