[QE-users] Enquiry about the Error with both Spin Orbit Coupling and LDA+U included

[Matteo Cococcioni]

Dear Kieran,

no, this means that you cannot compute forces (nr stresses, I suppose) with
LDA+U and non-collinear magnetism. You can still run the calculation and
get the total energy and other quantities pertaining to the ground state.
But you cannot do structural optimization.

Best regards,

Matteo

Il giorno dom 7 lug 2019 alle ore 15:01 Kenan Song <kenan.song at kaust.edu.sa>
ha scritto:

> Dear All,
>
> I would like to make an enquiry. My system is antiferromagnetic and the
> spin orbit coupling coupling effect is quite strong. Furthermore, I also
> have *d*-shell electrons inside the system.
>
> Therefore, I need to use LDA+U correction on the *d* electron in the
> non-collinear calculation and set up the magnetism for the system. However,
> Quantum Espresso code responded to me with an error message below.
>
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      Error in routine force_hub (1):
>       forces in full LDA+U scheme are not yet implemented
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
> Does it mean that Quantum Espresso code cannot work with both spin orbit
> coupling and LDA+U included case?
>
> Any answer would be appreciated.
>
> Kind regards,
>
> Kieran
>
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