[QE-users] qe-6.4.1: modifying quantum numbers for Hubbard orbitals

[Mpayami]

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 at lists.quantum-espresso.org)
Date: 25/11/1401 07:47
To: Quantum ESPRESSO users Forum (users at 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: mpayami at aeoi.org.ir
Phone: +98(0)2182066504
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