[QE-users] (no subject)

[Nirmal Barman]

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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