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How to get overlap matrix at each k-point
Date: 2017/08/21 14:01
Name: Shogo Nakamura   <nakamura.s.bh@m.titech.ac.jp>

Dear Professor Ozaki and Developers

I am making an analysis using eigenvalues, LCAO coefficients and overlap integral obtained from OpenMX.
However, I am confused about output data calculated from OpenMX.
Which formula in the technical note
(Total Energy and Forces: Ver. 1.2: http://www.openmx-square.org/tech_notes/tech1 -1_2.pdf)
does correspond to the results obtained using 'analysis_example.c (example 3)’?
I suppose it is s^{Rn} on the right side of equation(29).

Besides, since the value of overlap integral for each k-point is needed for the analysis, I would be pleased if you could tell me how to get k-resolved overlap integrals from output data, or how to convert.

Best regards,

Shogo Nakamura
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Re: How to get overlap matrix at each k-point ( No.1 )
Date: 2017/08/22 11:21
Name: T. Ozaki

Hi,

> I suppose it is s^{Rn} on the right side of equation(29).

Your guess is right.

> I would be pleased if you could tell me how to get k-resolved overlap
> integrals from output data, or how to convert.

Please follow Eq. (29).
Also, please be informed that there is a tool to analyze them at
https://github.com/pulkin/openmx-hks
http://www.openmx-square.org/forum/patio.cgi?mode=view&no=2110

Regards,

TO
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Re: How to get overlap matrix at each k-point ( No.2 )
Date: 2017/12/21 13:47
Name: S. Nakamura  <nakamura.s.bh@m.titech.ac.jp>

Dear Pro. Ozaki

Thank you for your reply.

Thanks to your help, I have developed the method with using overlap integrals.
And, let me inform you that our paper was published in Physical Review B.

https://journals.aps.org/prb/abstract/10.1103/PhysRevB.96.245416

Thank you very much.

Shogo Nakamura
メンテ

Page: [1]

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