The ABINIT Users Mailing List ( CLOSED )

[Natalie Holzwarth <natalie@wfu.edu>]

Some groups are working on relaxed core implementations of PAW, but the
code in abinit (as far as I know) assumes that the core states are
"frozen" at the values in the self-consistent atomic calculation that
created them.    You can therefore retrieve the core state information
from the generator codes.    The information is not stored however in the
input information the abinit uses.

Natalie Holzwarth


 On Fri, 23 Jun 2006
alain.allouche@up.univ-mrs.fr wrote:

> Is it possible to get the core energy levels from a PAW calculation ?
>

N. A. W. Holzwarth                      email: natalie@wfu.edu
Department of Physics                   www: http://www.wfu.edu/~natalie
Wake Forest University                  voice: 336-758-5510
Winston-Salem, NC 27109-7507            fax: 336-758-6142
U. S. A.