[QE-users] Adding a new element for LDA+U jobs

[Timrov Iurii]

Dear Reinaldo,


set_hubbard_n is the principal quantum number

set_hubbard_l is the orbital quantum number

hubbard_occ is the occupation of the shell corresponding to set_hubbard_n and set_hubbard_l


For example, let's take Fe: [Ar] 3d6 4s2. We want to apply Hubbard U to 3d6 states. Therefore,

set_hubbard_n = 3

set_hubbard_l  = 2 -> d

hubbard_occ = 6.0


Another example, Gd: [Xe] 4f7 5d1 6s2. Here we need to choose to which states do we want to apply Hubbard U, 4f7 or 5d1. In Quantum ESPRESSO, 4f7 is chosen, hence:

set_hubbard_n = 4

set_hubbard_l  = 3 -> f

hubbard_occ = 7.0


> 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?



Yes, apparently there is a mistake for As. It seems that 4p3 is considered here, hence it must be:

set_hubbard_n = 4

set_hubbard_l  = 1 -> p

hubbard_occ = 3.0


Thank you for reporting this problem.

Greetings,
Iurii


--
Dr. Iurii Timrov
Postdoctoral Researcher
STI - IMX - THEOS and NCCR - MARVEL
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334
________________________________
From: users <users-bounces at lists.quantum-espresso.org> on behalf of Reinaldo Pis Diez <reinaldo.pisdiez at gmail.com>
Sent: Thursday, February 27, 2020 11:12:18 PM
To: users at lists.quantum-espresso.org
Subject: [QE-users] Adding a new element for LDA+U jobs

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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