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Outputting core electron density?
Date: 2020/06/22 03:59
Name: Kelvin

Dear OpenMX,

Thank you for the help in the past threads.
May I ask if there any way to output core electron density in OpenMX?
Core electron density are useful for electron scattering simulation to intrepret electron microscopy results.

Thank you again.

Regards,
Kelvin
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Re: Outputting core electron density? ( No.1 )
Date: 2020/06/26 16:27
Name: Naoya Yamaguchi

Hi,

For visualizing core electron density, the following page in the manual of ADPACK may be useful:
http://www.openmx-square.org/adpack_man2.2/node10.html

Regards,
Naoya Yamaguchi
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Re: Outputting core electron density? ( No.2 )
Date: 2020/06/27 22:40
Name: T. Ozaki

Hi,

If you do not hesitate to make program codes, this can be possible.
All the information you need to construct all electron density can be available.
The total and valence elecron densities are stored in the vden file as mentioned at
http://www.openmx-square.org/adpack_man2.2/node25.html
The vden file can be obtained by ADPACK.

So, once you get the cube file of charge density by OpenMX, you can add core density
to the valence density.

Regards,

TO
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