[QE-users] About confirmation of ground state energy of isolated atom

[Mahmoud Payami Shabestari]

Dear Poonam,

Hi.

Maybe using atomic code and looking at the pseudo-tot-energy helps.



Bests,

Mahmoud



---------------------------------------

Mahmoud Payami

NSTRI, AEOI, Tehran, Iran



Email: mpayami at aeoi.org.ir
Phone: +98 (0)21 82066504
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From: poonamsharma <poonamkaushik40 at gmail.com>
To: Quantum ESPRESSO users Forum <users at 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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