next up previous contents
Next: XANES calculations Up: EXAFS calculation Previous: Configuration averaging over absorbers

Adding self-consistency

 

Self-consistency is expected to be more important for the XANES calculations, but even for EXAFS one may want to have more reliable determination of Fermi level or to account for the charge transfers in order to do fits with single energy shift tex2html_wrap_inline3347. Our experience shows that reliable self-consistent results are best achieved by using both SCF and FMS cards.

       SCF   3.8

The above example works for solids or large molecules, but for molecules with less than 30 atoms calculations can be done faster if you set tex2html_wrap_inline3261,

       SCF   10.0  1

For details see SCF and FMS cards in Sections 2.3 and 2.5.




John J. Rehr
Thu Jul 1 14:31:17 PDT 1999