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Determination of atomic energy and stress
Date: 2021/12/15 18:04
Name: S.Sato   <htst.1126@gmail.com>

Hello.

I am a student at university doing research using OpenMX.
I heard that OpenMX can calculate atomic energy and stress, unlike other first principles software.
How can I set up an input file to get them?

Best regard.
S.Sato
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Re: Determination of atomic energy and stress ( No.1 )
Date: 2021/12/15 19:07
Name: Naoya Yamaguchi

Hi,

If you mean the orbital decomposition of the total energy, you can find it in
http://www.openmx-square.org/openmx_man3.9/node72.html
For the stress, I don't know that there is such a decomposition method in OpenMX.

Regards,
Naoya Yamaguchi
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