I'm pretty sure forces and stresses were tested in all +U flavors, at least for the version of the code where they were originally implemented. It is true that +U typically leads to the creation of several local minima and maybe this makes the convergence harder. However, I have never seen a total force staying so constant (and big) as you show. Are the ions moving at all? How big is your trust radius? Does the relaxation converge if you set Hubbard_J0 = 0? Also, is "exxdiv_treatment = 'gygi-baldereschi' " needed?
Matteo On Fri, May 5, 2017 at 10:37 AM, Lorenzo Paulatto < [email protected]> wrote: > 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 > www: http://www-int.impmc.upmc.fr/~paulatto/ > mail: 23-24/423 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05 > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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