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

Lorenzo Paulatto lorenzo.paulatto at impmc.upmc.fr
Fri May 5 10:40:03 CEST 2017


On Friday, 5 May 2017 10:30:41 CEST ashkan shekaari wrote:
> Change mixing beta to 0.7
> increase ecutwfc
> Use rrkjus pseudopotential

Dear Ashkan,
I'm a bit surprised, in which way do you think that changing the mixing beta 
or changing pseudopotential could help the convergence of the BFGS relaxation 
algorithm?

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




More information about the users mailing list