I have a question about the way to calculate the enthalpy in the section ‘Calculate reaction’. How is it calculate by mp?
I have this reaction:
Li2SO4 + 2MnSO4 → Li2Mn2(SO4)3
and, while doing DFT I got the same final energies per atom that I found in mp for each compound. But…If I calculate the enthalpy of the reaction using these energies I get an enthalpy 12 units bigger than the one that I got in the section ‘Calculate reaction’.
Can you help me to understand how do I get such a different result?
Thanks in advanced,