./Run.sh: line 3: module: command not found ./FEFF/CdTe_layer_Te_2 FEFF 9.6.4 Resetting lmaxsc to 2 for iph = 0. Use UNFREEZE to prevent this. Resetting lmaxsc to 2 for iph = 1. Use UNFREEZE to prevent this. Resetting lmaxsc to 2 for iph = 2. Use UNFREEZE to prevent this. Core hole lifetime set to 12.0613327274689 eV. CdSe Calculating potentials ... 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 Calculating potentials ... muffin tin radii and interstitial parameters iph, rnrm(iph)*bohr, rmt(iph)*bohr, folp(iph) 0 1.79578E+00 1.66824E+00 1.15000E+00 1 2.05325E+00 1.77580E+00 1.15000E+00 2 1.67772E+00 1.46641E+00 1.15000E+00 Core-valence separation ecv= -14.206 mu_old= -1.698 SCF ITERATION NUMBER 1 OUT OF 100 Calculating energy and space dependent l-DOS .... point # 1 energy = -14.206 Doing FMS for a cluster of 17 atoms around iph = 0 in fmsie 0 FMS matrix (LUD) at point 1, number of state kets = 153 Doing FMS for a cluster of 7 atoms around iph = 1 in fmsie 0 FMS matrix (LUD) at point 1, number of state kets = 63 Doing FMS for a cluster of 8 atoms around iph = 2 in fmsie 0 FMS matrix (LUD) at point 1, number of state kets = 72 point # 20 energy = -3.843 point # 40 energy = -2.983 Electronic configuration iph il N_el 0 0 0.243 0 1 4.923 0 2 0.638 0 3 0.000 1 0 0.234 1 1 5.069 1 2 0.619 1 3 0.000 2 0 1.181 2 1 0.912 2 2 9.997 2 3 0.000 mu_new= -2.558 Charge transfer: iph charge(iph) 0 0.239 1 0.016 2 -0.018 SCF ITERATION NUMBER 2 OUT OF 100 Calculating energy and space dependent l-DOS .... point # 1 energy = -14.206 Doing FMS for a cluster of 17 atoms around iph = 0 in fmsie 0 FMS matrix (LUD) at point 1, number of state kets = 153 Doing FMS for a cluster of 7 atoms around iph = 1 in fmsie 0 FMS matrix (LUD) at point 1, number of state kets = 63 Doing FMS for a cluster of 8 atoms around iph = 2 in fmsie 0 FMS matrix (LUD) at point 1, number of state kets = 72 point # 20 energy = -3.528 point # 40 energy = -2.598 Electronic configuration iph il N_el 0 0 0.231 0 1 5.078 0 2 0.640 0 3 0.000 1 0 0.224 1 1 5.132 1 2 0.575 1 3 0.000 2 0 1.193 2 1 0.862 2 2 10.025 2 3 0.000 mu_new= -2.809 Charge transfer: iph charge(iph) 0 1.081 1 0.070 2 -0.081 SCF ITERATION NUMBER 3 OUT OF 100 Calculating energy and space dependent l-DOS .... point # 1 energy = -14.206 Doing FMS for a cluster of 17 atoms around iph = 0 in fmsie 0 FMS matrix (LUD) at point 1, number of state kets = 153 Doing FMS for a cluster of 7 atoms around iph = 1 in fmsie 0 FMS matrix (LUD) at point 1, number of state kets = 63 Doing FMS for a cluster of 8 atoms around iph = 2 in fmsie 0 FMS matrix (LUD) at point 1, number of state kets = 72 point # 20 energy = -2.809 point # 40 energy = -2.769 Electronic configuration iph il N_el 0 0 0.239 0 1 3.664 0 2 1.219 0 3 0.000 1 0 0.255 1 1 5.527 1 2 0.831 1 3 0.000 2 0 1.340 2 1 0.938 2 2 9.128 2 3 0.000 mu_new= -2.309 Charge transfer: iph charge(iph) 0 1.184 1 -0.052 2 0.040 SCF ITERATION NUMBER 4 OUT OF 100 Calculating energy and space dependent l-DOS .... point # 1 energy = -14.206 Doing FMS for a cluster of 17 atoms around iph = 0 in fmsie 0 FMS matrix (LUD) at point 1, number of state kets = 153 Doing FMS for a cluster of 7 atoms around iph = 1 in fmsie 0 FMS matrix (LUD) at point 1, number of state kets = 63 Doing FMS for a cluster of 8 atoms around iph = 2 in fmsie 0 FMS matrix (LUD) at point 1, number of state kets = 72 point # 20 energy = -3.301 point # 40 energy = -2.269 point # 60 energy = 0.247 point # 80 energy = 5.331 Electronic configuration iph il N_el 0 0 0.442 0 1 5.190 0 2 5.351 0 3 0.000 1 0 0.599 1 1 6.357 1 2 4.798 1 3 0.000 2 0 1.631 2 1 3.266 2 2 1.309 2 3 0.000 mu_new= 5.426 Charge transfer: iph charge(iph) 0 1.213 1 -0.034 2 0.022 SCF ITERATION NUMBER 5 OUT OF 100 Calculating energy and space dependent l-DOS .... point # 1 energy = -14.206 Doing FMS for a cluster of 17 atoms around iph = 0 in fmsie 0 FMS matrix (LUD) at point 1, number of state kets = 153 Doing FMS for a cluster of 7 atoms around iph = 1 in fmsie 0 FMS matrix (LUD) at point 1, number of state kets = 63 Doing FMS for a cluster of 8 atoms around iph = 2 in fmsie 0 FMS matrix (LUD) at point 1, number of state kets = 72 point # 20 energy = -2.840 point # 40 energy = 5.426 Electronic configuration iph il N_el 0 0 0.443 0 1 4.948 0 2 5.392 0 3 0.000 1 0 0.599 1 1 6.355 1 2 4.808 1 3 0.000 2 0 1.622 2 1 3.232 2 2 1.345 2 3 0.000 FRNRM Could not integrate enough charge to reach required z. FRNRM-1 forrtl: No such file or directory forrtl: severe (29): file not found, unit 99, file /scs/people/gentle2/FEFF/CdTe_layer_Te_2/pot.bin Image PC Routine Line Source xsph 000000000061096D Unknown Unknown Unknown xsph 000000000060F475 Unknown Unknown Unknown xsph 00000000005A5FE0 Unknown Unknown Unknown xsph 000000000055F2EF Unknown Unknown Unknown xsph 000000000055EB22 Unknown Unknown Unknown xsph 000000000056F71D Unknown Unknown Unknown xsph 0000000000414B75 Unknown Unknown Unknown xsph 000000000045D23F Unknown Unknown Unknown xsph 000000000045C872 Unknown Unknown Unknown xsph 000000000040380C Unknown Unknown Unknown libc.so.6 0000003F8B01ED5D Unknown Unknown Unknown xsph 0000000000403709 Unknown Unknown Unknown Error opening file, phase.bin in module rdxsph Fatal error CHOPEN Error opening file, phase.bin in module rdxsph Fatal error CHOPEN forrtl: No such file or directory forrtl: severe (29): file not found, unit 99, file /scs/people/gentle2/FEFF/CdTe_layer_Te_2/pot.bin Image PC Routine Line Source path 00000000004BA2DD Unknown Unknown Unknown path 00000000004B8DE5 Unknown Unknown Unknown path 0000000000461670 Unknown Unknown Unknown path 00000000004236AF Unknown Unknown Unknown path 0000000000422EE2 Unknown Unknown Unknown path 000000000043229D Unknown Unknown Unknown path 0000000000413615 Unknown Unknown Unknown path 0000000000418B8F Unknown Unknown Unknown path 00000000004140A6 Unknown Unknown Unknown path 000000000040331C Unknown Unknown Unknown libc.so.6 0000003F8B01ED5D Unknown Unknown Unknown path 0000000000403219 Unknown Unknown Unknown Calculating EXAFS parameters... Error opening file, phase.bin in module rdxsph Fatal error CHOPEN Calculating chi... forrtl: No such file or directory forrtl: severe (29): file not found, unit 8, file /scs/people/gentle2/FEFF/CdTe_layer_Te_2/fort.8 Image PC Routine Line Source ff2x 000000000050B34D Unknown Unknown Unknown ff2x 0000000000509E55 Unknown Unknown Unknown ff2x 00000000004AD3E0 Unknown Unknown Unknown ff2x 000000000046538F Unknown Unknown Unknown ff2x 0000000000464BC2 Unknown Unknown Unknown ff2x 00000000004877B3 Unknown Unknown Unknown ff2x 000000000043CE86 Unknown Unknown Unknown ff2x 000000000043EE20 Unknown Unknown Unknown ff2x 000000000043370F Unknown Unknown Unknown ff2x 0000000000426290 Unknown Unknown Unknown ff2x 00000000004032BC Unknown Unknown Unknown libc.so.6 0000003F8B01ED5D Unknown Unknown Unknown ff2x 00000000004031B9 Unknown Unknown Unknown ./FEFF/ZnTe_layer_Te_2 FEFF 9.6.4 Resetting lmaxsc to 2 for iph = 0. Use UNFREEZE to prevent this. Resetting lmaxsc to 2 for iph = 1. Use UNFREEZE to prevent this. Resetting lmaxsc to 2 for iph = 2. Use UNFREEZE to prevent this. Core hole lifetime set to 12.0613327274689 eV. CdSe Calculating potentials ... 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 Calculating potentials ... muffin tin radii and interstitial parameters iph, rnrm(iph)*bohr, rmt(iph)*bohr, folp(iph) 0 1.76952E+00 1.60346E+00 1.15000E+00 1 2.03506E+00 1.70872E+00 1.15000E+00 2 1.58265E+00 1.34419E+00 1.15000E+00 Core-valence separation ecv= -15.328 mu_old= -2.576 SCF ITERATION NUMBER 1 OUT OF 100 Calculating energy and space dependent l-DOS .... point # 1 energy = -15.328 Doing FMS for a cluster of 17 atoms around iph = 0 in fmsie 0 FMS matrix (LUD) at point 1, number of state kets = 153 Doing FMS for a cluster of 7 atoms around iph = 1 in fmsie 0 FMS matrix (LUD) at point 1, number of state kets = 63 Doing FMS for a cluster of 8 atoms around iph = 2 in fmsie 0 FMS matrix (LUD) at point 1, number of state kets = 72 point # 20 energy = -4.443 point # 40 energy = -4.078 point # 60 energy = -3.668 Electronic configuration iph il N_el 0 0 0.207 0 1 4.841 0 2 0.648 0 3 0.000 1 0 0.201 1 1 4.882 1 2 0.562 1 3 0.000 2 0 1.175 2 1 1.082 2 2 10.110 2 3 0.000 mu_new= -3.659 Charge transfer: iph charge(iph) 0 0.260 1 0.071 2 -0.074 SCF ITERATION NUMBER 2 OUT OF 100 Calculating energy and space dependent l-DOS .... point # 1 energy = -15.328 Doing FMS for a cluster of 17 atoms around iph = 0 in fmsie 0 FMS matrix (LUD) at point 1, number of state kets = 153 Doing FMS for a cluster of 7 atoms around iph = 1 in fmsie 0 FMS matrix (LUD) at point 1, number of state kets = 63 Doing FMS for a cluster of 8 atoms around iph = 2 in fmsie 0 FMS matrix (LUD) at point 1, number of state kets = 72 point # 20 energy = -4.632 point # 40 energy = -3.700 point # 60 energy = -3.987 Electronic configuration iph il N_el 0 0 0.199 0 1 5.001 0 2 0.636 0 3 0.000 1 0 0.188 1 1 4.992 1 2 0.506 1 3 0.000 2 0 1.187 2 1 1.008 2 2 10.130 2 3 0.000 mu_new= -3.972 Charge transfer: iph charge(iph) 0 1.174 1 0.316 2 -0.327 SCF ITERATION NUMBER 3 OUT OF 100 Calculating energy and space dependent l-DOS .... point # 1 energy = -15.328 Doing FMS for a cluster of 17 atoms around iph = 0 in fmsie 0 FMS matrix (LUD) at point 1, number of state kets = 153 Doing FMS for a cluster of 7 atoms around iph = 1 in fmsie 0 FMS matrix (LUD) at point 1, number of state kets = 63 Doing FMS for a cluster of 8 atoms around iph = 2 in fmsie 0 FMS matrix (LUD) at point 1, number of state kets = 72 point # 20 energy = -3.972 point # 40 energy = -3.922 Electronic configuration iph il N_el 0 0 0.228 0 1 1.804 0 2 1.215 0 3 0.000 1 0 0.197 1 1 5.445 1 2 0.577 1 3 0.000 2 0 1.287 2 1 0.849 2 2 9.683 2 3 0.000 mu_new= -3.897 Charge transfer: iph charge(iph) 0 1.712 1 0.239 2 -0.256 SCF ITERATION NUMBER 4 OUT OF 100 Calculating energy and space dependent l-DOS .... point # 1 energy = -15.328 Doing FMS for a cluster of 17 atoms around iph = 0 in fmsie 0 FMS matrix (LUD) at point 1, number of state kets = 153 Doing FMS for a cluster of 7 atoms around iph = 1 in fmsie 0 FMS matrix (LUD) at point 1, number of state kets = 63 Doing FMS for a cluster of 8 atoms around iph = 2 in fmsie 0 FMS matrix (LUD) at point 1, number of state kets = 72 point # 20 energy = -3.897 point # 40 energy = -3.937 point # 60 energy = -4.512 Electronic configuration iph il N_el 0 0 0.233 0 1 1.056 0 2 1.452 0 3 0.000 1 0 0.166 1 1 5.333 1 2 0.418 1 3 0.000 2 0 1.259 2 1 0.820 2 2 10.047 2 3 0.000 FRNRM Could not integrate enough charge to reach required z. FRNRM-1 forrtl: No such file or directory forrtl: severe (29): file not found, unit 99, file /scs/people/gentle2/FEFF/ZnTe_layer_Te_2/pot.bin Image PC Routine Line Source xsph 000000000061096D Unknown Unknown Unknown xsph 000000000060F475 Unknown Unknown Unknown xsph 00000000005A5FE0 Unknown Unknown Unknown xsph 000000000055F2EF Unknown Unknown Unknown xsph 000000000055EB22 Unknown Unknown Unknown xsph 000000000056F71D Unknown Unknown Unknown xsph 0000000000414B75 Unknown Unknown Unknown xsph 000000000045D23F Unknown Unknown Unknown xsph 000000000045C872 Unknown Unknown Unknown xsph 000000000040380C Unknown Unknown Unknown libc.so.6 0000003F8B01ED5D Unknown Unknown Unknown xsph 0000000000403709 Unknown Unknown Unknown Error opening file, phase.bin in module rdxsph Fatal error CHOPEN Error opening file, phase.bin in module rdxsph Fatal error CHOPEN forrtl: No such file or directory forrtl: severe (29): file not found, unit 99, file /scs/people/gentle2/FEFF/ZnTe_layer_Te_2/pot.bin Image PC Routine Line Source path 00000000004BA2DD Unknown Unknown Unknown path 00000000004B8DE5 Unknown Unknown Unknown path 0000000000461670 Unknown Unknown Unknown path 00000000004236AF Unknown Unknown Unknown path 0000000000422EE2 Unknown Unknown Unknown path 000000000043229D Unknown Unknown Unknown path 0000000000413615 Unknown Unknown Unknown path 0000000000418B8F Unknown Unknown Unknown path 00000000004140A6 Unknown Unknown Unknown path 000000000040331C Unknown Unknown Unknown libc.so.6 0000003F8B01ED5D Unknown Unknown Unknown path 0000000000403219 Unknown Unknown Unknown Calculating EXAFS parameters... Error opening file, phase.bin in module rdxsph Fatal error CHOPEN Calculating chi... forrtl: No such file or directory forrtl: severe (29): file not found, unit 8, file /scs/people/gentle2/FEFF/ZnTe_layer_Te_2/fort.8 Image PC Routine Line Source ff2x 000000000050B34D Unknown Unknown Unknown ff2x 0000000000509E55 Unknown Unknown Unknown ff2x 00000000004AD3E0 Unknown Unknown Unknown ff2x 000000000046538F Unknown Unknown Unknown ff2x 0000000000464BC2 Unknown Unknown Unknown ff2x 00000000004877B3 Unknown Unknown Unknown ff2x 000000000043CE86 Unknown Unknown Unknown ff2x 000000000043EE20 Unknown Unknown Unknown ff2x 000000000043370F Unknown Unknown Unknown ff2x 0000000000426290 Unknown Unknown Unknown ff2x 00000000004032BC Unknown Unknown Unknown libc.so.6 0000003F8B01ED5D Unknown Unknown Unknown ff2x 00000000004031B9 Unknown Unknown Unknown Done!