Your struct file is certainly not ok ! First, I wonder why you have quite small sphere-radii. Does it come from setrmt ?
Second: In WIEN2k you should give atomic positions with full precision: ATOM -1: X=0.33334000 Y=0.66667000 Z=0.43957000 MULT= 1 ISPLIT= 8 Cu NPT= 781 R0=0.00005000 RMT= 1.78 Z: 29.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.16667000 Y=0.33334000 Z=0.18958000 MULT= 1 ISPLIT= 8 Ga NPT= 781 R0=0.00005000 RMT= 1.68 Z: 31.0 The x,y positions are "exact" numbers as 1/3, 1/6, ... and you really have to put x=0.33333333 or Y=0.66666667 For sure your structure has then a lot of symmetry and "equivalent" atoms. -- ----------------------------------------- Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pblaha at theochem.tuwien.ac.at -----------------------------------------