[Pw_forum] General pseudopotential generation questions (using ld1)

[Tyler Grassman]

Paolo,

Thank you for your answers to some of my questions.  With regard to the
issue concerning the non-linear core correction and rcore values...  My
apologies, I think I see where I went wrong.  I was slightly confusing the
meanings of rcore and rcloc (due to slightly different definitions in
different PP generation codes I was looking at).  Thanks again.

Regards,

Tyler Grassman
Dept. of Chemistry, Materials Science and Engineering
University of California, San Diego 


> -----Original Message-----
> From: pw_forum-bounces at pwscf.org 
> [mailto:pw_forum-bounces at pwscf.org] On Behalf Of Paolo Giannozzi
> Sent: Wednesday, October 03, 2007 8:40 AM
> To: PWSCF Forum
> Subject: Re: [Pw_forum] General pseudopotential generation 
> questions (usingld1)
> 
> 
> 
> 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  
> default)
>                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  
> charge
>               If not specified, the matching radius is determined
>               by the condition  rho_core(rcore) = 2*rho_valence(rcore)
> 
> P.
> ---
> 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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