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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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