In the other words, does the .wfc obtained by PAW procedure includes all electrons?
2017-03-23 16:22 GMT+03:00 eugenia wetrowa <[email protected]>: > Hello! > Can QE help to know something about core electrons after relaxation? I > read that when using PAW pseudopotentials it's possible to extract > all-electronic (core and valence both?) charge density, but it is not clear > for me how it works. Does core density changes to fit "solution" after > system converged? Is it possible to know core wfcs, core energies? > > Sincerely, > Eugenia W. > NRNU Moscow. > > >
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