* Sample input file TITLE Cu crystal, 4 shells XANES DEBYE 190 315 Cu at 190K, Debye temp 315K (Ashcroft & Mermin) * Cu is fcc, lattice parameter a=3.61 (Kittel) POTENTIALS 0 29 1 29 ATOMS .0000 .0000 .0000 0 shell 0 .0000 -1.8050 -1.8050 .0000 1 shell 1 2.5527 -1.8050 1.8050 .0000 1 1.8050 -1.8050 .0000 1 1.8050 1.8050 .0000 1 -1.8050 .0000 -1.8050 1 -1.8050 .0000 1.8050 1 1.8050 .0000 -1.8050 1 1.8050 .0000 1.8050 1 .0000 -1.8050 -1.8050 1 .0000 -1.8050 1.8050 1 .0000 1.8050 -1.8050 1 .0000 1.8050 1.8050 1 -3.6100 .0000 .0000 1 shell 2 3.6100 3.6100 .0000 .0000 1 .0000 -3.6100 .0000 1 .0000 3.6100 .0000 1 .0000 .0000 -3.6100 1 .0000 .0000 3.6100 1 -3.6100 -1.8050 -1.8050 1 shell 3 4.4213 -3.6100 -1.8050 1.8050 1 -3.6100 1.8050 -1.8050 1 -3.6100 1.8050 1.8050 1 3.6100 -1.8050 -1.8050 1 3.6100 -1.8050 1.8050 1 3.6100 1.8050 -1.8050 1 3.6100 1.8050 1.8050 1 -1.8050 -3.6100 -1.8050 1 -1.8050 -3.6100 1.8050 1 -1.8050 3.6100 -1.8050 1 -1.8050 3.6100 1.8050 1 1.8050 -3.6100 -1.8050 1 1.8050 -3.6100 1.8050 1 1.8050 3.6100 -1.8050 1 1.8050 3.6100 1.8050 1 -1.8050 -1.8050 -3.6100 1 -1.8050 -1.8050 3.6100 1 -1.8050 1.8050 -3.6100 1 -1.8050 1.8050 3.6100 1 1.8050 -1.8050 -3.6100 1 1.8050 -1.8050 3.6100 1 1.8050 1.8050 -3.6100 1 1.8050 1.8050 3.6100 1 -3.6100 -3.6100 .0000 1 shell 4 5.1053 -3.6100 3.6100 .0000 1 3.6100 -3.6100 .0000 1 3.6100 3.6100 .0000 1 -3.6100 .0000 -3.6100 1 -3.6100 .0000 3.6100 1 3.6100 .0000 -3.6100 1 3.6100 .0000 3.6100 1 .0000 -3.6100 -3.6100 1 .0000 -3.6100 3.6100 1 .0000 3.6100 -3.6100 1 .0000 3.6100 3.6100 1