Hi Leonardo, thanks for your quick reply. I have read about the problem with the shift vector and tried therefore several configurations, but none of them work out. The data for the input file was taken from the "American Mineralogist Crystal Structure Database": GeO2 Smith G S, Isaacs P B Acta Crystallographica 17 (1964) 842-846 The crystal structure of quartz-like GeO2 Note: polymorph of argutite 4.987 4.987 5.652 90 90 120 *P3_221 0 0 .6666666666666 atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) Ge .4513 0 0 .0076 .0067 .0042 .0034 0 0 O .3969 .3021 .0909 .0192 .0142 .0083 .0118 -.004 -.003 The input file for FEFF was than created with webatoms and I allready visualized the calculated coordinates and the results look like a quartz-structure so I am not quite sure if this is the problem. The FEFF-calculation itself was done with more than 100 atoms and as far I can tell the calculated DOS doesn't look so bad compared to other DFT-calculations of alpha-quartz GeO2. So if someone has an idea what to try next... Thanks again. Regards Andreas