Hi Josh, thanks for your helpful hints. I will test my feff-files with these cards... By the way, i think you meant SCF rfms1 0 not rscf. cheers, Eckhard
Hi Eckhard, you need to add the following two cards to your feff.inp files:
* Self consistent potentials. This can be important for XANES calculatoins. SCF rscf 0
* Full multiple scattering (sums all paths within rfms). This is essential for * most XANES calculations. FMS rfms 0
calculations should be converged w.r.t. rscf and rfms, but for your files, you can just include the whole cluster of atoms. Also, I ran both files and the first one (gypsum) complains that atoms are very close together. FEFF does not crash, but I would check your structure to be sure that it is correct. Cheers, Josh Kas