**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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