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

[Sifuna James]

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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