Atomic hydrogen in precursors

[MShirazAhmad]

Hi,

I want to set atomic hydrogen in precursors and se how it reacts. but in reaction, it appears as H2 instead of H. Any solutions?

[mattmcdermott]

Hi @MShirazAhmad,

This is due to functionality we are using from pymatgen. For example, running:

from pymatgen.core import Composition
Composition(H).reduced_formula

would returnH2. Because we use the reduced formula to index phases in a consistent way, this is unfortunately not easily changeable.

That being said, because we're working with formation energies, the formation energy of H and H2 are effectively both equal to zero. You can modify the energy of H by enforcing a chemical potential and setting it as an open element, and that might be the most effective way to model what is going on. I hope this helps !