I checked modified-qe-6.4.1 results with results from QE-7.1, and the values are similar.
Mahmoud ----- Original Message ----- From: Mpayami via users (users@lists.quantum-espresso.org) Date: 25/11/1401 07:47 To: Quantum ESPRESSO users Forum (users@lists.quantum-espresso.org) Subject: [QE-users] qe-6.4.1: modifying quantum numbers for Hubbard orbitals Dear QE Developers, Hi. Kindly, using QE-6.4.1, I would like to consider Hubbard correction on 6d orbital of U atom. Is it enough to change n=5 --> n=6 and l=3 --> l=2 in aet_hubbard_n.f90 and set_hubbard_l.f90, respectively? Does the structure of code (QE-6.4.1) let me to add 6d with CASE format without modifying those for 5f, or the structure is restircted to consider only one Hubbard orbital per specie? Thanks 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
