I realize this problem might be a bit out of scope for this mailing list, but I was wondering if anyone in the community has any insight into the matter. I was playing around with random clusters of atoms and I noticed that FEFF6 spits out the following error: At line 90 of file istprm.f Fortran runtime error: End of file For a few specific geometries. For most of the structures I have tried FEFF runs fine. I have also tested this on 2 other computers with the same results (all computers are linux machines though, and all with the same FEFF 6L.02 distribution from Artemis 0.8.011). At the end of this email is a sample feff.inp file that produces this error. The second atom, `Se_2' at position (-3.70, -2.63, -3.38) causes the problem. If we move `Se_2' to a new position of (-3.71, -2.63, -3.38) then FEFF runs fine. `Se_2' is over 2.2 angstroms from all other atoms in the cluster. If anyone out there is willing to help me out: 1. Has anyone run into this sort of thing before? 2. Does anyone know why it happens? 3. Do you get the same results as I do with the attached feff.inp? 4. Do the later versions of FEFF have the same problem, or is it native to FEFF6? 5. Is the problem related to my probably outdated version of Artemis? Thanks in advance, John McLeod Department of Physics and Engineering Physics University of Saskatchewan ----------------------------------------------- TITLE Selenium Cluster HOLE 1 1.0 * mphase,mpath,mfeff,mchi CONTROL 1 1 1 1 PRINT 1 0 0 3 RMAX 6.0 NLEG 4 POTENTIALS * ipot Z element 0 34 Se 1 34 Se ATOMS * x y z ipot tag distance 0.0 0.0 0.0 0 Se_1 0.0 -3.70 -2.63 -3.38 1 Se_2 5.66 * this atom causes problems * -3.71 -2.63 -3.38 1 Se_2 5.66 * this one does not -2.86 -0.69 -2.42 1 Se_3 3.81 -3.75 0.32 3.27 1 Se_4 4.99 -3.49 -2.06 0.33 1 Se_5 4.07 -1.57 -1.57 4.15 1 Se_6 4.71 0.44 -4.00 -2.28 1 Se_7 4.62 -1.06 0.84 4.08 1 Se_8 4.29 -2.92 1.59 -3.13 1 Se_9 4.56 -3.46 3.66 -1.11 1 Se_10 5.16 -4.87 2.90 1.37 1 Se_11 5.83 -2.64 -3.53 -1.52 1 Se_12 4.66 1.34 -4.46 1.72 1 Se_13 4.97 -0.26 -0.45 -4.18 1 Se_14 4.21 -1.52 -3.36 -3.14 1 Se_15 4.84 -4.85 -0.91 0.69 1 Se_16 4.99 -0.93 -4.90 0.37 1 Se_17 5.00 -0.41 1.95 -3.19 1 Se_18 3.76 0.20 -3.09 2.43 1 Se_19 3.94 -3.19 1.28 -1.23 1 Se_20 3.65 -1.02 1.69 -5.66 1 Se_21 5.99 0.07 3.30 3.46 1 Se_22 4.78 -1.67 4.62 -3.18 1 Se_23 5.85 2.23 -3.69 -3.68 1 Se_24 5.67 1.94 -0.35 -4.32 1 Se_25 4.75 1.23 3.89 -3.49 1 Se_26 5.37 -2.89 3.59 1.53 1 Se_27 4.86 3.71 -1.40 -2.73 1 Se_28 4.82 -1.06 4.39 -0.12 1 Se_29 4.51 3.77 -3.51 -0.02 1 Se_30 5.15 2.74 3.06 2.59 1 Se_31 4.86 2.90 -1.96 4.77 1 Se_32 5.92 2.44 1.72 3.98 1 Se_33 4.97 2.61 4.96 -0.31 1 Se_34 5.61 END -----------------------------------------------