On Mon, 11 Jan 2010 05:20:52 +0100, Jones Tsz-Kai Wan <jwan at phy.cuhk.edu.hk> wrote:
> Dear PWSCF users, > > I am working on hyperfine tensor and I need very precise description > of charge and spin densities using PAW method. I suppose such > densities are first calculated using radial grid in the code. However, > the charge and spin densities are only given on the regular grid, but > not on the radial grid. Does anyone know how I can obtain the > charge/spin density on radial grid? 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. 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 best regards -- Lorenzo Paulatto *** Note: my affiliation has changed! please send future correspondence to: *** post-doc @ IMPMC/UPMC - Universit? Paris 6 phone: +33 (0)1 44 27 74 89 www: http://www-int.impmc.upmc.fr/~paulatto/ previously: phd student @ SISSA & DEMOCRITOS (Trieste) phone: +39 040 3787 511 www: http://people.sissa.it/~paulatto/
