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brucefan1983 / GPUMD

Graphics Processing Units Molecular Dynamics
https://gpumd.org/dev
GNU General Public License v3.0
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allow for inputing free-atom energy in nep.in #494

Closed brucefan1983 closed 3 months ago

brucefan1983 commented 1 year ago

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.

brucefan1983 commented 3 months ago

Now this has been solved by using a pre-processing Python code, see #690