vpasumarthi/PyCD

Compute Fe0 charge internally

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vpasumarthi commented

https://github.com/vpasumarthi/KineticModel/blob/2a0a0057f36d32befc003d04c2eee6fba2426d3c/MaterialScripts/HematiteScripts/hematiteParameters.py#L23

For a partial charge of species (electron/hole), it is stable to compute Fe0 and O0 charges internally to avoid any conflicts.