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

[Reinaldo Pis Diez]

Dear Iurii

Thank you very much for your answer!

Reinaldo

On 28/2/20 06:21, Timrov Iurii wrote:
>
> 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 - THEOSand 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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