Dear Lorenzo, > Dear Jones, > the PAW method does actually compute the one-center charges on radial > grids, but our implementation does not store it longer than necessary; > i.e. it is discarded right after computing the one-center contributions to > total energy. Nevertheless, you can alway reconstruct it from the "becsum" > terms: > ?becsum_ij = \sum_n f_n <psi_n|beta_i><beta_j|psi_n> . > They are always stored and saved to file at the end of calculation.
How can I get this file? Is it the '$prefix.paw' in the '$tmp_dir' I suppose? > You can find a prototype function that computes the all-electron valence > charge density on the real-space grid in recent enough (maybe only CVS) > versions of QE. Have a look at file PP/paw_postproc.f90 and at how it's > called in PP/punchplot.f90 How can I get the CVS version? Regards, Jones
