[Wien] where can i find the energy to eliminate semicore states

[翠玉 耿]

Dear Kevin:
        thanks.

Jorissen Kevin <Kevin.Jorissen at ua.ac.be> wrote:
Dear all:

For the calculation of electron density, we should eliminate the semicore states. 

Should? Depends on what you want to see, I'd say.

but where can i find the energy to eliminate semicore states? 

First make sure your calculation is converged, then check out the energy of the semicore states (e.g., in DOS, by looking at the eigenenergies printed in case.scf1, ...). Then go to case.in1 and raise the lower energy value (last line of the file) to an energy above the energy of the states you want to eliminate. Run lapw1 and lapw2 and you can plot the charge density for valence states only.
Hope that works!

Kevin.




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