[QE-users] To Dr. Iurii Timrov

[Mpayami]

Hi.
I found the answer, and no need for help.

MP

----- Original Message -----
From: Mpayami via users (users at lists.quantum-espresso.org)
Date: 28/12/1401 09:40
To: Quantum ESPRESSO users Forum (users at lists.quantum-espresso.org)
Subject: [QE-users] To Dr. Iurii Timrov


Dear Dr. Iurii Timrov,

Hi.
Kindly, in the handson of Advanced School 2022, the MnO example of DFT+U+V, although the value of the onsite O-2p was calculated to be about 8 eV, you kept it at 1.d-5  during the scf iterations. Could you please give a short explanation?
Secondly: is, in HUBBARD CARD, the point group symmetry of each atom in the unit cell used to take into account all intersite interactions between the atom and its 1st nearest neighbors or one has to write down all corresponding terms (onsite and all intersite) of all atoms in the unit cell?

Thank you in advance.
Best regards,
Mahmoud Payami

NSTRI, AEOI
Tehran, Iran
Email: mpayami at aeoi.org.ir
Phone: +98(0)2182066504
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