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eigen value Date: 2021/12/27 15:03 Name: maedeh   <mashhadbani.m@gmail.com> hi does it possible calculating eigenvalue from *.out file in NEGF calculation? or from kohn-sham matrix elements?

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Re: eigen value ( No.1 ) Date: 2021/12/28 12:30 Name: Naoya Yamaguchi Hi, You can extract the Hamiltonian and overlap matrices from hks files of the NEGF calculation through "openmx-hks" provided by Dr. Artem Pulkin. https://github.com/pulkin/openmx-hks http://www.openmx-square.org/forum/patio.cgi?mode=view&no=2110 Regards, Naoya Yamaguchi Re: eigen value ( No.2 ) Date: 2021/12/28 15:50 Name: maedeh  <mashhadbani.m@gmail.com> I extracted hks file and there are kohn-sham matrix elements. the KS matrix is not orthogonal and not square how can I calculate eigenvalues from the KS hamiltonian? Re: eigen value ( No.3 ) Date: 2021/12/28 20:28 Name: Naoya Yamaguchi Hi, >the KS matrix is not orthogonal and not square how can I calculate eigenvalues from the KS hamiltonian? You can get eigenvalues by solving the generalized eigenvalue problems of eq. (27) in http://www.openmx-square.org/tech_notes/tech1-1_2.pdf . Regards, Naoya Yamaguchi

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