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

[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/
>
>
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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 <lucio.andreani at unipv.it>
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