[Pw_forum] Charge and spin densities on radial grid given by PAW calculations

[Jones Tsz-Kai Wan]

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