[Pw_forum] How can I get more than one projetions for an all electron KS wave function calculation

Barmparis, Georgios D. barmparisgd at ornl.gov
Mon Jun 17 22:42:17 CEST 2013


Dear All,

I want to do a calculation using the all electron Kohn-Sham wave function |psi>, where |psi> = |KS> + \sum_i (|phiAE> - |phiPS>)<Pi|KS>.
In order to get an accurate enough result, I need more than one projection <Pi|KS> for each atomic state, i. Is there any way to obtain that information using QE codes?

Thank you in advance for your time,
Georgios Barmparis



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