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Changes From FEFF 7


 

FEFF8 potentials can now be calculated self-consistently (SCF card) which also gives a more accurate Fermi level position and accounts for the charge transfer. Full multiple scattering capability was also added (FMS card). This is essential for SCF potentials, L-projected density of states (LDOS also is a new card) and often XANES. All these new cards are not essential for EXAFS calculations, but the SCF potential can be used to reduce number of EXAFS fitting parameters by calculating the Fermi level and non-integral charge counts on each site. The possibility of calculating multiple-scattering Debye-Waller factors from force constants and/or dynamical matrices has also been added. The possibility of configurational averages (CFAVERAGE card) of EXAFS (or XANES) over different absorbers of the same type has been added. The CONTROL structure has been changed to accommodate the new cards, but backward compatibility has been maintained. Also several cards (e.g. EXAFS, XANES and POTENTIALS) now have additional optional fields.




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