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 > > _______________________________________________ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://pwscf.org/mailman/listinfo/pw_forum > > -- > Paolo Giannozzi, Dept. Chemistry&Physics&Environment, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222
