[Pw_forum] convergence can't achieved with QE6.0.2 and 5.4.0

[Lorenzo Paulatto]

On Friday, 5 May 2017 09:26:53 CEST Q.J.Wang wrote:
>              lda_plus_u_kind = 0 ,
>                 Hubbard_U(3) = 4.5,
>                Hubbard_J0(3) = 0.5,
>...
> The total force seems nearly invariable. I also use QE5.4.0 to run the input
> file, the total force still can't  converge after 300 scf cycles and  2 bfgs
> steps. 

My guess is that there is an inconsistency between LDA+U energy and forces, 
which prevents the BFGS calculation from converging. 

kind regards

-- 
Dr. Lorenzo Paulatto 
IdR @ IMPMC -- CNRS & Université Paris 6
phone: +33 (0)1 442 79822 / skype: paulatz
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