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

[Malte Sachs]

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 
> <mailto: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/
>
>
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>
> -- 
> 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 <mailto:lucio.andreani at unipv.it>
>
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-- 
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/

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