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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
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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?
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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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