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
. 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
,
SCF 10.0 1
For details see SCF and FMS cards in Sections 2.3 and 2.5.