Dear Poonam, Hi.
Maybe using atomic code and looking at the pseudo-tot-energy helps. Bests, Mahmoud --------------------------------------- Mahmoud Payami NSTRI, AEOI, Tehran, Iran Email: mpay...@aeoi.org.ir Phone: +98 (0)21 82066504 -------------------------------------------------------- From: poonamsharma <poonamkaushi...@gmail.com> To: Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org> Date: Sat, 1 Jan 2022 20:53:42 +0530 Subject: [QE-users] About confirmation of ground state energy of isolated atom Dear all, I have one question about finding the ground state energy of an isolated atom. I considered a cubic unit cell with a vacuum of 15 angstrom. How do I know after computation, the ground state energy that I got is correct? Thanks and regards, Poonam S. ------------------------------------------------------------------------------------------------- Poonam Sharma Research Scholar Department of Physics Indian Institute of Technology Bombay Mumbai - 400076 India.
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