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I would like to ask a question about energy units in JDFTx programs

Open OTTHao opened this issue 8 months ago • 2 comments

Dear developers: Sorry to bother you. I'm using JDFTx to simulate the adsorption of oxygen molecules under constant potential conditions, and for the same model I calculated the energy of a single point in vasp to be -437.29 eV, whereas in JDFTx I got G = -1418.96, which is a very big difference between them, so I'd like to know what is the unit of G in JDFTx? I'm guessing it's probably kcal/mol, however after converting to eV it's still very different from what I'm getting! Thank you very much for your answer!

OTTHao avatar Jun 19 '24 08:06 OTTHao