Dear folks
According to the user guide, LDA+U works for a few elements, the
list of them can be found in set_hubbard_l.f90 and set_hubbard_n.f90
(both in Modules) and in tabd.f90 in PW/src. QE 6.5 is being used.
Looking at set_hubbard_l, I guess that hubbard_l is the l_max
quantum number (l = 0 for H, l = 1 for C, N, O, etc). Looking at
tabd, it is clear that hubbard_occ is the occupation of the above
l_max.
I'm confused about the meaning of hubbard_n. I first guessed that it
is related to the n quantum number because the following examples:
Element hubbard_n hubbard_l hubbard_occ
======= ========== ========= ===========
H 1 0 1.0
C,N,O 2 1 2.0,3.0,4.0
Ga, In 3,4 2 10.0
but the following is not clear to me:
Element hubbard_n hubbard_l hubbard_occ
======= ========== ========= ===========
As 3 1 3.0
Arsenic has 3d^{10} 4s^{2} 4p^{3} electronic configuration. Could it
be a mistake for Arsenic in set_hubbard_n.f90 or am I missing
something about the nomenclature?
Thanks in advance, regards
Reinaldo
Center of Inorganic Chemistry
Natl Univ of La Plata
Argentina
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