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

[Barmparis, Georgios D.]

Dear Prof. Giannozzi,

I am using projwfc.x in order to get the projections <Pi|KS> . But I found that there only the atomic states for the occupied ps-wavefunctions  are considered.
Is there any way to get two projections per lm channel as described by B. Adolph et al [Phys. Rev. B, 63, 125108, (2001)].

Please let me know if there is something that I misunderstood on projwfc.f90 .

Thank you again for your help.
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.
________________________________________
From: Barmparis, Georgios D.
Sent: Thursday, June 20, 2013 10:16 AM
To: pw_forum at pwscf.org; paolo.giannozzi at uniud.it
Subject: How can I get more than one projetions for an all electron KS wave function calculation

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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> > Pw_forum at pwscf.org
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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