Hello, this is a more intelligent input file which still gives the same error: Stefano TITLE Ni(H2O)6 HOLE 1 1.0 * Ni K edge (8333.0 eV), second number is S0^2 * mphase,mpath,mfeff,mchi CONTROL 1 1 1 1 PRINT 1 0 0 0 RMAX 6.0 POTENTIALS * ipot Z element 0 28 Ni 1 8 O ATOMS * this list contains 7 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 Ni1 0.00000 1.91860 0.00000 0.00000 1 O1_1 1.91860 0.00000 1.91860 0.00000 1 O1_1 1.91860 0.00000 0.00000 1.91860 1 O1_1 1.91860 -1.91860 0.00000 0.00000 1 O1_1 1.91860 0.00000 -1.91860 0.00000 1 O1_1 1.91860 0.00000 0.00000 -1.91860 1 O1_1 1.91860 END