[Pw_forum] projwfc.f90

Andrea Floris afloris at physik.fu-berlin.de
Tue Oct 11 16:52:53 CEST 2005


Dear all,

I'd like to have a clearer (or a less confused) idea about what EXACTLY
projwfc.f90 does (how exactly the projections are done, necessity of
orthogonalize the atomic wf present in the pseudopotentials,
overcompletness of this atomic "basis", if the projection of psi(n,k) is
done onto some Block superposition atomic states phi(atom,l,m) at that k..
ecc ecc).  Relative to this, I ask: does it exists some documentation
(papers, some notes or whatever) on which the program projwfc.f90 (and the
routines that it calls) is based?  I tried to go through the code, but in
that part is really not the best way to understand what's going on..


Thank you ,
Andrea




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