The ABINIT Users Mailing List ( CLOSED )

[Paul Fons <paul-fons@aist.go.jp>]

  I just finished getting abinit (serial and parallel versions) up  
and running on my mac and I have been working through the tutorials.   
As I have been to this point using CASTEP and ultrasoft  
pseudopotentials, I was very interested in getting the equivalent  
(PAW) under abinit.  I am an XAFS person primarily and am using  
abinit (and CASTEP) to relax lattice geometry around impurity sites  
to compare with experimental near-edge data.  I was curious if anyone  
had any example input files for GaN that I might try out.  PAW would  
be great, but norm-conserving pseudopotentials would be fine too.  I  
would also very much like to learn more about core hole calculations  
(it would be neat if there were example files for this).  I noticed  
there were core-hole pseudopotentials on the abinit site, but only a  
few species were available (C and N only) and there were no  
references or links to indicate how the potentials were generated.   
For XAFS the presence of a core is, of course, essential.  If anyone  
has any hints on this, they would be gratefully received.  For the  
moment though, any example files would be most appreciated.

                    Paul