[Pw_forum] General pseudopotential generation questions (using ld1)

Paolo Giannozzi giannozz at nest.sns.it
Wed Oct 3 17:39:53 CEST 2007

On Oct 2, 2007, at 23:28 , Tyler Grassman wrote:

> Finally... rcore values for non-linear core correction...  I find  
> that the
> core charge calculation depends upon what I set rcore to (as well it
> should).  If rcore is set in the input file, the local potential  
> and core
> charge radii are equal.

are you sure? the following is the correct and expected behavior:

       rcloc = matching radius (a.u.) for local pseudo-potential (no  
               Must be specified only if lloc=-1, otherwise the
               corresponding value of rcut is used.
       rcore= matching radius (a.u.) for the smoothing of the core  
              If not specified, the matching radius is determined
              by the condition  rho_core(rcore) = 2*rho_valence(rcore)

Paolo Giannozzi, Dept of Physics, University of Udine
via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222

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