[QE-users] LDA+U with Spin Orbit coupling in VC-RELAX. Are forces computed?

[Matteo Cococcioni]

Dear James,

as the error message says forces are not implemented with lda_plus_u_kind =
1.
perform the relaxation using lda_plus_u_kind = 0 (switching off spin-orbit)
and then you use ldau_kind = 1 on the relaxed structure. Hopefully
spin-orbit does not give a large contribution to forces and stresses, so
your equilibrium structure will be a reasonable one.

HTH,

Matteo



Il giorno mer 9 nov 2022 alle ore 17:47 Sifuna James <sifunajames at gmail.com>
ha scritto:

> Dear ALL,
>
> How do I go about this?
> I am having the flags below and I am performing a relaxation on monoclinic
> SrIrO3:
>
>
>
> *lda_plus_u=.true.  lda_plus_u_kind=1,Hubbard_U(1)=3.0  noncolin = .true.
> lspinorb = .true.*
> Unfortunately, the code is not happy. I am using versing 6.4.1 of the
> code.
> Below is the error
>
> *Error in routine force_hub (1):      forces in full LDA+U scheme are not
> yet implemented*
>
> Any help? Is there a way I can compute forces in Quantum espresso when
> Spin Orbit & LDA+U are both activated?
>
> James Sifuna
> The Technical University of Kenya
> J.
>
>
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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
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