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Outputting cube-file for specific Molecular Orbital
Date: 2021/12/30 03:09
Name: Kelvin Anggara   <k.anggara@fkf.mpg.de>

Dear OpenMX,

I understand that we can output HOMOs and LUMOs as described in the manual: http://www.openmx-square.org/openmx_man3.9/node93.html

I wonder if we can output the cube file for specific band, or specific eigenvalue? (Something like this: https://www.vasp.at/wiki/index.php/Band_decomposed_charge_densities)

Thank you.

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

Hi,

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).

Regards,
Naoya Yamaguchi
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