Hi All, This question concerns the Feff8 program. So this may not be the appropriate site, however I would greatly appreciate if I could get some feedback. I calculate the DOS of TiO_2 anatase system using FEFF8 and then compare the results with benchmark calculations done using VASP. Apparently, the FEFF results are no where near the VASP results. I was wondering if somebody could take a look at my input file and suggest some improvements. I am absolutely new to EXAFS, and anybody's help would be greatly appreciated. Thanks, Rajdeep Saha. The input file is as follows; TITLE anatase HOLE 1 1.0 CONTROL 1 1 1 0 0 0 PRINT 0 0 0 0 0 0 RPATH 5.5 LDOS -18 0 0.01 SCF 6.21 POTENTIALS 0 8 O 1 22 Ti 2 8 O ATOMS 5.67630000 5.67630000 14.27190000 1 Ti 5.67630000 5.67630000 4.75730000 1 Ti 5.67630000 3.78420000 16.65055000 1 Ti 5.67630000 3.78420000 7.13595000 1 Ti 5.67630000 1.89210000 14.27190000 1 Ti 5.67630000 1.89210000 4.75730000 1 Ti 5.67630000 0.00000000 16.65055000 1 Ti 5.67630000 0.00000000 7.13595000 1 Ti 3.78420000 5.67630000 11.89325000 1 Ti 3.78420000 5.67630000 2.37865000 1 Ti 3.78420000 3.78420000 9.51460000 1 Ti 3.78420000 3.78420000 0.00000000 1 Ti 3.78420000 1.89210000 11.89325000 1 Ti 3.78420000 1.89210000 2.37865000 1 Ti 3.78420000 0.00000000 9.51460000 1 Ti 3.78420000 0.00000000 0.00000000 1 Ti 1.89210000 5.67630000 14.27190000 1 Ti 1.89210000 5.67630000 4.75730000 1 Ti 1.89210000 3.78420000 16.65055000 1 Ti 1.89210000 3.78420000 7.13595000 1 Ti 1.89210000 1.89210000 14.27190000 1 Ti 1.89210000 1.89210000 4.75730000 1 Ti 1.89210000 0.00000000 16.65055000 1 Ti 1.89210000 0.00000000 7.13595000 1 Ti 0.00000000 5.67630000 11.89325000 1 Ti 0.00000000 5.67630000 2.37865000 1 Ti 0.00000000 3.78420000 9.51460000 1 Ti 0.00000000 3.78420000 0.00000000 1 Ti 0.00000000 1.89210000 11.89325000 1 Ti 0.00000000 1.89210000 2.37865000 1 Ti 0.00000000 0.00000000 9.51460000 1 Ti 0.00000000 0.00000000 0.00000000 1 Ti 5.67630000 5.67630000 16.25188826 2 O 5.67630000 5.67630000 12.29191174 2 O 5.67630000 5.67630000 6.73728826 2 O 5.67630000 5.67630000 2.77731174 2 O 5.67630000 3.78420000 18.63053826 2 O 5.67630000 3.78420000 14.67056174 2 O 5.67630000 3.78420000 9.11593826 2 O 5.67630000 3.78420000 5.15596174 2 O 5.67630000 1.89210000 16.25188826 2 O 5.67630000 1.89210000 12.29191174 2 O 5.67630000 1.89210000 6.73728826 2 O 5.67630000 1.89210000 2.77731174 2 O 5.67630000 0.00000000 18.63053826 2 O 5.67630000 0.00000000 14.67056174 2 O 5.67630000 0.00000000 9.11593826 2 O 5.67630000 0.00000000 5.15596174 2 O 3.78420000 5.67630000 13.87323826 2 O 3.78420000 5.67630000 9.91326174 2 O 3.78420000 5.67630000 4.35863826 2 O 3.78420000 5.67630000 0.39866174 2 O 3.78420000 3.78420000 17.04921174 2 O 3.78420000 3.78420000 11.49458826 2 O 3.78420000 3.78420000 7.53461174 2 O 3.78420000 3.78420000 1.97998826 2 O 3.78420000 1.89210000 13.87323826 2 O 3.78420000 1.89210000 9.91326174 2 O 3.78420000 1.89210000 4.35863826 2 O 3.78420000 1.89210000 0.39866174 2 O 3.78420000 0.00000000 17.04921174 2 O 3.78420000 0.00000000 11.49458826 2 O 3.78420000 0.00000000 7.53461174 2 O 3.78420000 0.00000000 1.97998826 2 O 1.89210000 5.67630000 16.25188826 2 O 1.89210000 5.67630000 12.29191174 2 O 1.89210000 5.67630000 6.73728826 2 O 1.89210000 5.67630000 2.77731174 2 O 1.89210000 3.78420000 18.63053826 2 O 1.89210000 3.78420000 14.67056174 2 O 1.89210000 3.78420000 9.11593826 2 O 1.89210000 3.78420000 5.15596174 2 O 1.89210000 1.89210000 16.25188826 2 O 1.89210000 1.89210000 12.29191174 2 O 1.89210000 1.89210000 6.73728826 2 O 1.89210000 1.89210000 2.77731174 2 O 1.89210000 0.00000000 18.63053826 2 O 1.89210000 0.00000000 14.67056174 2 O 1.89210000 0.00000000 9.11593826 2 O 1.89210000 0.00000000 5.15596174 2 O 0.00000000 5.67630000 13.87323826 2 O 0.00000000 5.67630000 9.91326174 2 O 0.00000000 5.67630000 4.35863826 2 O 0.00000000 5.67630000 0.39866174 2 O 0.00000000 3.78420000 17.04921174 2 O 0.00000000 3.78420000 11.49458826 2 O 0.00000000 3.78420000 7.53461174 2 O 0.00000000 3.78420000 1.97998826 2 O 0.00000000 1.89210000 13.87323826 2 O 0.00000000 1.89210000 9.91326174 2 O 0.00000000 1.89210000 4.35863826 2 O 0.00000000 1.89210000 0.39866174 2 O 0.00000000 0.00000000 17.04921174 2 O 0.00000000 0.00000000 11.49458826 2 O 0.00000000 0.00000000 7.53461174 2 O 0.00000000 0.00000000 1.97998826 0 O