[QE-users] Fw: Can we do LDA+U with SOC for FM/AFM systems in QE

[Lorenzo Paulatto]

> 
> I wanted to structure optimization for my system considering both Hub-U 
> and SOC. But I am getting the following error with vc-relax.
> 
> Error in routine force_hub (1):
>        forces in full LDA+U scheme are not yet implemented

Dear David,
if it is not implemented, you have to implement it, or pay someone to do it.

Regarding the relax converging in one step, you provide no proof that 
you are not starting from the optimum structure already, and you're not 
providing the example to test it. If the problem is that you are 
doubtful, try to run with a different geometry, and see if it moves from 
there.

kind regards


-- 
Lorenzo Paulatto - Paris