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Outputting cube-file for specific Molecular Orbital
Date: 2021/12/30 03:09
Name: Kelvin Anggara   <>

Dear OpenMX,

I understand that we can output HOMOs and LUMOs as described in the manual:

I wonder if we can output the cube file for specific band, or specific eigenvalue? (Something like this:

Thank you.

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Re: Outputting cube-file for specific Molecular Orbital ( No.1 )
Date: 2021/12/30 13:37
Name: Naoya Yamaguchi


It is possible by modifying the source code: roughly speaking, it can be done by just changing the content of an array of `HOMOs_Coef` or `LUMOs_Coef` and preparing new input keywords corresponding to `IBAND` of VASP in `Input_std.c` (of course, you need to consider some minor changes around such variables).

Naoya Yamaguchi

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