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 How to get overlap matrix at each k-point Date: 2017/08/21 14:01 Name: Shogo Nakamura   Dear Professor Ozaki and DevelopersI 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 athttps://github.com/pulkin/openmx-hkshttp://www.openmx-square.org/forum/patio.cgi?mode=view&no=2110Regards, TO Re: How to get overlap matrix at each k-point ( No.2 ) Date: 2017/12/21 13:47 Name: S. Nakamura  Dear Pro. OzakiThank 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.96.245416Thank you very much.Shogo Nakamura

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