Hi Benedikt, Alberto is right, SIESTA does not need projections, but YOU might need them; exactly for the sake of comparing the charges with those from "muffin-tin"-type codes I wrote some time ago a primitive tool http://www.home.uni-osnabrueck.de/apostnik/Software/grdint.f which "integrates" grid properties, e.g. charge (spin) densities, over given (atom-centered) spheres. Some remarks: 1. It integrates functions defined on the grid, which are not (l,m) resolved. That means, you can produce spin-up and spin-down charges, but not partial s,p,d-charges. Of course you can first generate LDOS within some energy interval, if you find it useful, and then integrate it over a sphere. 2. The "integration" is in fact merely a counting of grid points which either fall within, or not, of a given sphere. So the result is not very accurate and prone to "noise". But it is usually OK for the sake of comparison, and anyway becomes "better" as the mesh density is increased. 3. The tool as not fast as you may expect it to be, for the task it performs, because the algorithm used is very straightforward; please feel free to improve.
Best regards Andrei Postnikov > Hi Benedikt, > > SIESTA does not need projections, as the basis orbitals are localized on > the atoms. You get naturally the "chemical" information one is used to. > Plane-wave codes such as vasp do need projections to get some kind of > "local" information from the delocalized basis. > > Alberto > > > On Mon, Jun 17, 2013 at 4:28 PM, Benedikt Ziebarth < > [email protected]> wrote: > >> Hello, >> >> I have a question about PDOS calculations with siesta. Is there a way to >> specify the radius around the atoms in which the projection is carried >> out? >> This option exists in different other dft codes like vasp ( >> http://cms.mpi.univie.ac.at/**vasp/vasp/RWIGS.html<http://cms.mpi.univie.ac.at/vasp/vasp/RWIGS.html> >> ). >> Any help would be very welcome. >> Thanks >> >> Benedikt Ziebarth >> >
