Core level calculation
Posted: Tue Jan 20, 2015 11:02 am
Dear all
I would like some precisions on core level calculations. Reading Phys. Rev. B 70, 165405, page 3 there is these sentences :
The core-level binding energies were calculated in the
initial state and final state approximation using a modified
projector-augmented wave method. For the initial state cal-
culations, the Kohn-Sham equation is solved inside the PAW
sphere for core electrons, after self-consistency with frozen
core electrons has been attained.
I would like to know, how this is done in practice ? These are questions I ask :
* What is the basis set used to solve kohn sham equatio in the PAW spheres ?
* If I understand, you keep the core density of the pseudo, frozen, and solve Kohn sham equation in order to get this core density ? As if I did a single point calculation with ICHARG = 11 ?
Thanks for your help
I would like some precisions on core level calculations. Reading Phys. Rev. B 70, 165405, page 3 there is these sentences :
The core-level binding energies were calculated in the
initial state and final state approximation using a modified
projector-augmented wave method. For the initial state cal-
culations, the Kohn-Sham equation is solved inside the PAW
sphere for core electrons, after self-consistency with frozen
core electrons has been attained.
I would like to know, how this is done in practice ? These are questions I ask :
* What is the basis set used to solve kohn sham equatio in the PAW spheres ?
* If I understand, you keep the core density of the pseudo, frozen, and solve Kohn sham equation in order to get this core density ? As if I did a single point calculation with ICHARG = 11 ?
Thanks for your help