Core level calculation

Queries about input and output files, running specific calculations, etc.


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gVallverdu
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Core level calculation

#1 Post by gVallverdu » 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

support_vasp
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Re: Core level calculation

#2 Post by support_vasp » Thu Sep 12, 2024 7:44 am

Hi,

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