# Feff84 GeH4 log.dat

### From FEFF

This is an example of the information printed out on the screen during a FEFF84 run on GeH4.

Feff 8.40 NOHOLE: Expert option, please read documentation carefully and check your results. RPHASES: Expert option, please read documentation carefully and check your results. Real phase shifts only will be used. FEFF results will be unreliable. XANES: GeH_4 r=1.00 /AA Calculating potentials ... free atom potential and density for atom type 0 free atom potential and density for atom type 1 initial state energy overlapped potential and density for unique potential 0 overlapped potential and density for unique potential 1 muffin tin radii and interstitial parameters iph, rnrm(iph)*bohr, rmt(iph)*bohr, folp(iph) 0 1.71506E+00 1.35613E+00 1.15000E+00 1 1.09134E+00 8.62944E-01 1.15000E+00 Core-valence separation mu_old= -0.215 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 5 atoms around iph = 0 0 FMS matrix (LUD) at point 1, number of state kets = 45 point # 20 energy = -28.802 point # 40 energy = -9.564 point # 60 energy = -7.473 point # 80 energy = -6.280 Electronic configuration iph il N_el 0 0 1.723 0 1 1.824 0 2 10.259 0 3 0.000 1 0 0.978 1 1 0.071 1 2 0.000 1 3 0.000 mu_new= -6.126 Charge transfer: iph charge(iph) 0 0.039 1 -0.010 negative dens 10 1 negative dens 20 1 negative dens 30 1 negative dens 40 1 SCF ITERATION NUMBER 2 OUT OF 30 Calculating energy and space dependent l-DOS. It takes time ... point # 1 energy = -40.000 Doing FMS for a cluster of 5 atoms around iph = 0 0 FMS matrix (LUD) at point 1, number of state kets = 45 point # 20 energy = -28.709 point # 40 energy = -8.179 point # 60 energy = -6.151 Electronic configuration iph il N_el 0 0 1.734 0 1 1.853 0 2 10.255 0 3 0.000 1 0 0.968 1 1 0.071 1 2 0.000 1 3 0.000 mu_new= -6.195 Charge transfer: iph charge(iph) 0 0.151 1 -0.038 negative dens 10 1 negative dens 20 1 negative dens 30 1 negative dens 40 1 negative dens 50 1 negative dens 60 1 SCF ITERATION NUMBER 3 OUT OF 30 Calculating energy and space dependent l-DOS. It takes time ... point # 1 energy = -40.000 Doing FMS for a cluster of 5 atoms around iph = 0 0 FMS matrix (LUD) at point 1, number of state kets = 45 point # 20 energy = -28.732 point # 40 energy = -8.244 point # 60 energy = -6.207 point # 80 energy = -6.567 Electronic configuration iph il N_el 0 0 1.758 0 1 1.927 0 2 10.244 0 3 0.000 1 0 0.947 1 1 0.071 1 2 0.000 1 3 0.000 mu_new= -6.409 Charge transfer: iph charge(iph) 0 0.136 1 -0.034 negative dens 10 1 negative dens 20 1 negative dens 30 1 negative dens 40 1 negative dens 50 1 negative dens 60 1 SCF ITERATION NUMBER 4 OUT OF 30 Calculating energy and space dependent l-DOS. It takes time ... point # 1 energy = -40.000 Doing FMS for a cluster of 5 atoms around iph = 0 0 FMS matrix (LUD) at point 1, number of state kets = 45 point # 20 energy = -28.803 point # 40 energy = -8.445 point # 60 energy = -6.384 Electronic configuration iph il N_el 0 0 1.752 0 1 1.905 0 2 10.247 0 3 0.000 1 0 0.953 1 1 0.071 1 2 0.000 1 3 0.000 mu_new= -6.378 Charge transfer: iph charge(iph) 0 0.121 1 -0.030 negative dens 10 1 negative dens 20 1 negative dens 30 1 negative dens 40 1 negative dens 50 1 negative dens 60 1 SCF ITERATION NUMBER 5 OUT OF 30 Calculating energy and space dependent l-DOS. It takes time ... point # 1 energy = -40.000 Doing FMS for a cluster of 5 atoms around iph = 0 0 FMS matrix (LUD) at point 1, number of state kets = 45 point # 20 energy = -28.793 point # 40 energy = -8.416 point # 60 energy = -6.353 Electronic configuration iph il N_el 0 0 1.746 0 1 1.882 0 2 10.250 0 3 0.000 1 0 0.960 1 1 0.071 1 2 0.000 1 3 0.000 mu_new= -6.343 Charge transfer: iph charge(iph) 0 0.121 1 -0.030 Done with module 1: potentials. Calculating LDOS ... LDOS calculation for specified grid Calculating energy and space dependent l-DOS. It takes time ... potential type 0 potential type 1 Number of energy points = 401 Doing FMS for a cluster of 5 atoms around iph = 0 Please, wait (updates every 20 points) ... 0 FMS matrix (LUD) at point 20, number of state kets = 52 0 FMS matrix (LUD) at point 40, number of state kets = 52 0 FMS matrix (LUD) at point 60, number of state kets = 52 0 FMS matrix (LUD) at point 80, number of state kets = 52 0 FMS matrix (LUD) at point 100, number of state kets = 52 0 FMS matrix (LUD) at point 120, number of state kets = 52 0 FMS matrix (LUD) at point 140, number of state kets = 52 0 FMS matrix (LUD) at point 160, number of state kets = 52 0 FMS matrix (LUD) at point 180, number of state kets = 52 0 FMS matrix (LUD) at point 200, number of state kets = 52 0 FMS matrix (LUD) at point 220, number of state kets = 52 0 FMS matrix (LUD) at point 240, number of state kets = 52 0 FMS matrix (LUD) at point 260, number of state kets = 52 0 FMS matrix (LUD) at point 280, number of state kets = 52 0 FMS matrix (LUD) at point 300, number of state kets = 52 0 FMS matrix (LUD) at point 320, number of state kets = 52 0 FMS matrix (LUD) at point 340, number of state kets = 52 0 FMS matrix (LUD) at point 360, number of state kets = 52 0 FMS matrix (LUD) at point 380, number of state kets = 52 0 FMS matrix (LUD) at point 400, number of state kets = 52 Calculating chi and rho... 0 Calculating chi and rho... 1 Done with LDOS. Calculating cross-section and phases... absorption cross section phase shifts for unique potential 0 phase shifts for unique potential 1 Done with module 2: cross-section and phases... Number of energy points = 90 Doing FMS for a cluster of 5 atoms around iph = 0 Please, wait (updates every 20 points) ... 0 FMS matrix (LUD) at point 20, number of state kets = 52 0 FMS matrix (LUD) at point 40, number of state kets = 52 0 FMS matrix (LUD) at point 60, number of state kets = 52 0 FMS matrix (LUD) at point 80, number of state kets = 52 Done with module 3: FMS. Preparing plane wave scattering amplitudes... Searching for paths... WARNING: rmax > distance to most distant atom. Some paths may be missing. rmax, ratx 1.00000E+00 0.00000E+00 Rmax 1.0000 keep and heap limits 0.0000000 0.0000000 Preparing neighbor table Internal path finder limit exceeded -- path list may be incomplete. Paths found 0 (maxheap, maxscatt 1 0) Eliminating path degeneracies... Plane wave chi amplitude filter 2.50% Unique paths 0, total paths 0 Done with module 4: pathfinder. Calculating EXAFS parameters... Curved wave chi amplitude ratio 4.00% Discard feff.dat for paths with cw ratio < 2.67% path cw ratio deg nleg reff 0 paths kept, 0 examined. Done with module 5: F_eff. Calculating chi... Use all paths with cw amplitude ratio 4.00% S02 1.000 Global sig2 0.00000 Done with module 6: DW + final sum over paths.