Hi. I found the answer, and no need for help. MP
----- Original Message ----- From: Mpayami via users (users@lists.quantum-espresso.org) Date: 28/12/1401 09:40 To: Quantum ESPRESSO users Forum (users@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: mpay...@aeoi.org.ir Phone: +98(0)2182066504 ------------------------------------ _______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
_______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
