Dear Quantum Espresso Users and Developers, I have calculated scf energy for a graphene sheet and obtained the value -205.39676576 Ry. But this scf energy is not matching or close to the energy obtained at different steps of MD simulation. There is a significant deviation in magnitude as well as energy is positive in case of MD simulation. Could you please tell me the reason? Ideally this scf energy should mimic the MD simulated result.
Thanking you Best regards Nirmal
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