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What's the units of physical quantities in *.scfout files?
Date: 2026/03/16 16:15
Name: lzx   <171830553@smail.nju.edu.cn>

Hello team,

I am trying to extract the Hamiltonian matrix, overlap matrix, position matrix, and other related matrices from the *.scfout files generated by OpenMX. However, I cannot find clear documentation on the units used for these matrices, and I would greatly appreciate it if you could clarify this for me.

Regards,
LZX
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Re: What's the units of physical quantities in *.scfout files? ( No.1 )
Date: 2026/03/16 17:39
Name: Naoya Yamaguchi

Hi,

Those matrix elements are stored in Hartree atomic units.

Regards,
Naoya Yamaguchi
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