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allow for inputing free-atom energy in nep.in #494

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brucefan1983 opened this issue Sep 12, 2023 · 0 comments
Open

allow for inputing free-atom energy in nep.in #494

brucefan1983 opened this issue Sep 12, 2023 · 0 comments
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@brucefan1983
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brucefan1983 commented Sep 12, 2023 •
edited

Someting like

type         3 C H O
e0           -200 -100 -300 # isolated-atom energies for the above species from your DFT calculations

This will be good for data sets generated from many DFT codes such as CP2K and FHI-aims, which give very large absolute values and desparately different values for different species.
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