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 <[email protected]> on behalf
of Reinaldo Pis Diez <[email protected]>
*Sent:* Thursday, February 27, 2020 11:12:18 PM
*To:* [email protected]
*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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Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
users mailing list [email protected]
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