[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
Thu Jun 20 16:16:37 CEST 2013
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,
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
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