[QE-users] Query regarding MD simulation in quantum espreeso

[Jyotirmoy Deb]

Dear Sir/Madam,
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
Jyotirmoy



Jyotirmoy Deb

DST-INSPIRE Senior Research Fellow

Department of Physics

Assam University, Silchar

Assam, India-788011

Ph. No: +919435589869

Email: deb.jyotirmoy11 at gmail.com

           jyotirmoy.deb at aus.ac.in
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