On Thursday, March 23, 2017 2:22:37 PM CET eugenia wetrowa wrote: > Can QE help to know something about core electrons after relaxation?
No > Does core density changes to fit "solution" after > system converged? No, it does not. PAW is frozen-core method. > Is it possible to know core wfcs, core energies? Yes, they are exactly the same as in the isolated-atom reference configuration used to generate the PAW datase (aka pseudopotential). 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
