[QE-users] Am with DFT+U+SOC

[Matteo Cococcioni]

Dear Malte,

unfortunately I don't know how to answer to your question. I don't know
this specific implementation very well.
My best guess is that the first 7 entries are for the spin-up component of
the wfc and the other 7 for spin-down, with non trivial off diagonal terms
(your L+1/2, L-1/2 scheme). Maybe you can reconstruct what has been done by
comparing a spin-collinear calculation (nspin = 2) with a non collinear one
with all the spin along z. They should give the same result (put J = 0 of
course).
Perhaps people who contributed the implementation of the DFT+U with
non-collinear spin can tell you more about this.

Best regards,

Matteo

Il giorno sab 13 mar 2021 alle ore 09:53 Malte Sachs <
malte.sachs at chemie.uni-marburg.de> ha scritto:

> Dear Matteo,
>
> thank you for your reply. I should reformulate my issue. I am not sure how
> to interpret the 14x14 occupation matrix that results from SOC. In scalar
> relativistic calculations the two 7x7 matrices refer to the 7 spatial
> orbitals of spin up and down. How it is done with SOC? Do the entries now
> refer to the L+1/2 and L-1/2 levels? In this case, I would interpret the
> occupation matrix as having 7 entries with L+1/2 and 7 entries with L-1/2.
> However, in case of j-j splitting the f-orbitals split into 6 j_5/2 and 8
> j_7/2 states.
> This is the point, where I am confused. In one case I have 7 L+1/2 and 7
> L-1/2 states and in the other case 6 and 8, so that I do not know how to
> set up a starting occupation where all j_5/2 levels are occupied. Where is
> my mistake in thinking?
>
> Best regards,
> Malte
>
> Am 12.03.21 um 22:07 schrieb Matteo Cococcioni:
>
> Dear Malte,
>
> I'm not sure what you mean by "struggling to set initial conditions".
> I'm not even sure that starting_ns_eigenvalue works in the non_colin case.
> However keep in mind that the occupation matrix 14x14 now (the two spin
> are treated together).
> You need to check the eigenvalues of the occupation matrix after the first
> iteration
> to see how the eigenstates are ordered and whether (and how) you need to
> adjust it
> using starting_ns_eigenvalue.
>
> HTH
>
> Best,
>
> Matteo
>
>
> Il giorno ven 12 mar 2021 alle ore 20:05 Malte Sachs <
> malte.sachs at chemie.uni-marburg.de> ha scritto:
>
>> Dear DFT+U experts,
>>
>> I want to study metallic Am with DFT+U+SOC. It should be non-magnetic
>> with the 5f_j5/2 level fully occupied. However, I am struggling to set
>> this as initial configuration using the starting_ns_eigenvalue option in
>> QE. Is this possible at all with this option or do I misunderstand
>> something?
>>
>> Best regards,
>>
>> Malte
>>
>> --
>> Malte Sachs
>> Anorganische Chemie, Fluorchemie
>> Philipps-Universität Marburg
>> Hans-Meerwein-Straße 4
>> 35032 Marburg (Paketpost: 35043 Marburg)
>> Tel.: +49 (0)6421 28 - 25 68 0
>> http://www.uni-marburg.de/fb15/ag-kraus/
>>
>>
>> _______________________________________________
>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
>> users mailing list users at lists.quantum-espresso.org
>> https://lists.quantum-espresso.org/mailman/listinfo/users
>
>
>
> --
> Matteo Cococcioni
> Department of Physics
> University of Pavia
> Via Bassi 6, I-27100 Pavia, Italy
> tel +39-0382-987485
> e-mail matteo.cococcioni at unipv.it <lucio.andreani at unipv.it>
>
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users at lists.quantum-espresso.orghttps://lists.quantum-espresso.org/mailman/listinfo/users
>
>
> --
> Malte Sachs
> Anorganische Chemie, Fluorchemie
> Philipps-Universität Marburg
> Hans-Meerwein-Straße 4
> 35032 Marburg (Paketpost: 35043 Marburg)
> Tel.: +49 (0)6421 28 - 25 68 0http://www.uni-marburg.de/fb15/ag-kraus/
>
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users



-- 
Matteo Cococcioni
Department of Physics
University of Pavia
Via Bassi 6, I-27100 Pavia, Italy
tel +39-0382-987485
e-mail matteo.cococcioni at unipv.it <lucio.andreani at unipv.it>
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