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

[Barmparis, Georgios D.]

Dear Prof. Giannozzi,
 
> What you describe looks exactly the same as the "PAW reconstruction".
Yes, that is. I want to use the full wave function including the PAW correction on my post-processing calculation.

> PAW invariably uses more than one projector per angular momentum l.

Thank you for making this clear to me.

How can I get the all electron KS wave function using QE?

Thank you again,
Georgios
-------------------------------
Dr. Georgios D. Barmparis
Department of Physics and Astronomy, Vanderbilt University, Nashville, TN, 37235, USA and
Center for Nanophase Materials Sciences, Oak Ridge National Laboratory, Oak Ridge, TN, 37831, USA.
>
> 
> On Mon, 2013-06-17 at 16:42 -0400, Barmparis, Georgios D. wrote:
> > 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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> 
> -- 
> Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222