On 21/08/17 06:50, Mahmoud Payami Shabestari wrote: > a) for HSE and PBE inputs they generate the same potentials and ae orbitals
Dear Mahmoud, I'm relatively sure that exact-exchange and hybrid functionals are not implemented in the atomic code (it would be nice if someone implemented them). I'm not sure what you get when setting HSE as functional, probably just PBE. 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
