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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 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

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