feff.inp1: this works well TITLE Fe CONTROL 1 1 1 1 1 1 PRINT 0 0 0 0 0 0 LDOS -30 20 0.2 EDGE K S02 1.0 SCF 4 0 30 0.2 1 XANES 4 0.07 0.0 FMS 6 0 POTENTIALS 0 26 Fe 1 26 Fe ATOMS 0.00000 0.00000 0.00000 0 Fe 0.00000 1.43325 1.43325 1.43325 1 Fe_1 2.48246 -1.43325 1.43325 1.43325 1 Fe_1 2.48246 1.43325 -1.43325 1.43325 1 Fe_1 2.48246 -1.43325 -1.43325 1.43325 1 Fe_1 2.48246 1.43325 1.43325 -1.43325 1 Fe_1 2.48246 -1.43325 1.43325 -1.43325 1 Fe_1 2.48246 1.43325 -1.43325 -1.43325 1 Fe_1 2.48246 -1.43325 -1.43325 -1.43325 1 Fe_1 2.48246 *... END feff.inp2: this does not work, the only difference is the atom of Cu in first shell. TITLE Fe CONTROL 1 1 1 1 1 1 PRINT 0 0 0 0 0 0 LDOS -30 20 0.2 EDGE K S02 1.0 SCF 4 0 30 0.2 1 XANES 4 0.07 0.0 FMS 6 0 POTENTIALS 0 26 Fe 1 26 Fe 2 29 Cu ATOMS 0.00000 0.00000 0.00000 0 Fe 0.00000 1.43325 1.43325 1.43325 1 Fe_1 2.48246 -1.43325 1.43325 1.43325 1 Fe_1 2.48246 1.43325 -1.43325 1.43325 1 Fe_1 2.48246 -1.43325 -1.43325 1.43325 2 Cu_1 2.48246 1.43325 1.43325 -1.43325 1 Fe_1 2.48246 -1.43325 1.43325 -1.43325 1 Fe_1 2.48246 1.43325 -1.43325 -1.43325 1 Fe_1 2.48246 -1.43325 -1.43325 -1.43325 1 Fe_1 2.48246 *.... END in this second case the message is: [cammelli@llc5 2]$ ./feff Feff 8.40 XANES: Fe in Fe 7 Calculating potentials ... free atom potential and density for atom type 0 free atom potential and density for atom type 1 free atom potential and density for atom type 2 initial state energy overlapped potential and density for unique potential 0 overlapped potential and density for unique potential 1 overlapped potential and density for unique potential 2 muffin tin radii and interstitial parameters iph, rnrm(iph)*bohr, rmt(iph)*bohr, folp(iph) 0 1.40339E+00 1.35427E+00 1.09245E+00 1 1.41347E+00 1.36196E+00 1.09680E+00 2 1.27400E+00 1.24500E+00 1.05748E+00 Core-valence separation mu_old= -11.483 SCF ITERATION NUMBER 1 OUT OF 30 Calculating energy and space dependent l-DOS. It takes time ... point # 1 energy = -40.000 Doing FMS for a cluster of 15 atoms around iph = 0 0 FMS matrix (LUD) at point 1, number of state kets = 135 Doing FMS for a cluster of 15 atoms around iph = 1 0 FMS matrix (LUD) at point 1, number of state kets = 135 Doing FMS for a cluster of 15 atoms around iph = 2 0 FMS matrix (LUD) at point 1, number of state kets = 135 point # 20 energy = -28.815 point # 40 energy = -16.459 point # 60 energy = -15.827 Electronic configuration iph il N_el 0 0 0.669 0 1 0.939 0 2 8.180 0 3 0.000 1 0 0.670 1 1 0.946 1 2 6.522 1 3 0.000 2 0 0.430 2 1 0.522 2 2 0.557 Found bad counts. Occupation number in getorb is 10.000 Will repeat this iteration 2 3 0.000 ./feff: line 4: 12214 Segmentation fault $FeffPath/ffmod1 Calculating LDOS ... open: No such file or directory apparent state: unit 3 named pot.bin lately writing sequential formatted external IO ./feff: line 5: 12217 Aborted $FeffPath/ldos Calculating cross-section and phases... open: No such file or directory apparent state: unit 3 named pot.bin lately writing sequential formatted external IO ./feff: line 7: 12218 Aborted $FeffPath/ffmod2 Error opening file, phase.bin in module rdxsph Fatal error CHOPEN STOP statement executed Preparing plane wave scattering amplitudes... Error opening file, phase.bin in module rdxsph Fatal error CHOPEN STOP statement executed Calculating EXAFS parameters... Error opening file, phase.bin in module rdxsph Fatal error CHOPEN STOP statement executed Calculating chi... fmt: end of file apparent state: unit 8 named fort.8 last format: (A) lately reading sequential formatted external IO ./feff: line 11: 12222 Aborted $FeffPath/ffmod6 [cammelli@llc5 2]$