[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
More information about the users
mailing list