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
