Hello all, I am working with a colleague who is working on some High-Tc materials. He has data taken at the F K-edge and is trying to simulate these spectra using feff8 (the same problem occurs from feff8.1 to feff8.5). To make a short story short, the SCF routine never terminates (converges). A bit of the output is attached below. The problem is a little nasty in that while the data is being taken from the F K-edge, the material contains heavy atoms (Ba). I am pretty much at a loss of what to try to improve the situation. I have attempted to change the augmentation sphere overlap using both the AFOLP and FOLP cards to no avail (same problem). I have also tried to use smaller steps and change the amount of mixing in the initial SCF step (using the options on the SCF card). I am running out of ideas of what to try next and was wondering if anyone had any suggestions. The SCF radius is set to the second coordination shell, but moving it around doesn't help with the lack of convergence. The calculation does run to completion without the SCF step, but this leaves a lot to be desired. Thanks for any help out there. I submitted this to the feff mailing list last week, but all is quiet, so I am trying here (sorry for the duplication if that counts). Paul Number of processors = 4 Feff 8.50 XANES: 0234F2.0 (0234f_j2) Executing pot on 4 Number of processors = 4 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 free atom potential and density for atom type 3 free atom potential and density for atom type 4 free atom potential and density for atom type 5 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 overlapped potential and density for unique potential 3 atomic xmu,vint,rhoint -0.209299551987679 -0.698008117675781 0.410117955794590 atomic xmu,vint,rhoint -0.209299551987679 -0.698008117675781 0.410117955794590 atomic xmu,vint,rhoint -0.209299551987679 -0.698008117675781 0.410117955794590 overlapped potential and density for unique potential 4 overlapped potential and density for unique potential 5 muffin tin radii and interstitial parameters atomic xmu,vint,rhoint -0.209299551987679 -0.698008117675781 0.410117955794590 iph, rnrm(iph)*bohr, rmt(iph)*bohr, folp(iph) 0 1.10153E+00 1.07171E+00 1.06941E+00 1 1.97019E+00 1.91470E+00 1.07252E+00 2 1.69963E+00 1.64348E+00 1.08663E+00 3 1.27604E+00 1.18970E+00 1.15000E+00 4 1.10566E+00 1.05671E+00 1.12119E+00 5 1.14759E+00 1.11204E+00 1.08060E+00 Core-valence separation mu_old= -3.671 SCF ITERATION NUMBER 1 OUT OF 30 Calculating energy and space dependent l-DOS. It takes time ... point # 1 energy = -42.000 Doing FMS for a cluster of 19 atoms around iph = 0 0 FMS matrix (LUD) at point 1, number of state kets = 106 Doing FMS for a cluster of 19 atoms around iph = 1 0 FMS matrix (LUD) at point 1, number of state kets = 126 Doing FMS for a cluster of 23 atoms around iph = 2 0 FMS matrix (LUD) at point 1, number of state kets = 167 Doing FMS for a cluster of 23 atoms around iph = 3 0 FMS matrix (LUD) at point 1, number of state kets = 162 Doing FMS for a cluster of 20 atoms around iph = 4 0 FMS matrix (LUD) at point 1, number of state kets = 120 Doing FMS for a cluster of 19 atoms around iph = 5 0 FMS matrix (LUD) at point 1, number of state kets = 106 point # 20 energy = -30.938 point # 40 energy = -10.825 point # 60 energy = -6.803 point # 80 energy = -6.553 Electronic configuration iph il N_el 0 0 2.047 0 1 5.690 0 2 0.000 0 3 0.000 0 4 0.000 1 0 2.330 1 1 6.314 1 2 2.163 1 3 0.000 1 4 0.000 2 0 0.370 2 1 6.565 2 2 2.462 2 3 0.000 2 4 0.000 3 0 0.489 3 1 0.602 3 2 6.195 3 3 0.000 3 4 0.000 4 0 1.898 4 1 5.097 4 2 0.000 4 3 0.000 4 4 0.000 5 0 2.052 5 1 5.493 5 2 0.000 5 3 0.000 5 4 0.000 mu_new= -6.564 Charge transfer: iph charge(iph) 0 0.053 1 -0.161 2 -0.280 3 0.741 4 -0.198 5 -0.108 SCF ITERATION NUMBER 2 OUT OF 30 Calculating energy and space dependent l-DOS. It takes time ... point # 1 energy = -42.000 Doing FMS for a cluster of 19 atoms around iph = 0 0 FMS matrix (LUD) at point 1, number of state kets = 106 Doing FMS for a cluster of 19 atoms around iph = 1 0 FMS matrix (LUD) at point 1, number of state kets = 126 Doing FMS for a cluster of 23 atoms around iph = 2 0 FMS matrix (LUD) at point 1, number of state kets = 167 Doing FMS for a cluster of 23 atoms around iph = 3 0 FMS matrix (LUD) at point 1, number of state kets = 162 Doing FMS for a cluster of 20 atoms around iph = 4 0 FMS matrix (LUD) at point 1, number of state kets = 120 Doing FMS for a cluster of 19 atoms around iph = 5 0 FMS matrix (LUD) at point 1, number of state kets = 106 point # 20 energy = -30.863 point # 40 energy = -10.614 point # 60 energy = -6.564 point # 80 energy = -6.814 point # 100 energy = -7.064 point # 120 energy = -7.314 point # 140 energy = -7.564 point # 160 energy = -7.814 point # 180 energy = -8.064 point # 200 energy = -8.314 point # 220 energy = -8.564 point # 240 energy = -8.814 point # 260 energy = -9.064 point # 280 energy = -9.314 point # 300 energy = -9.564 point # 320 energy = -9.814 point # 340 energy = -10.064 point # 360 energy = -10.314 point # 380 energy = -10.564 point # 400 energy = -10.814 point # 420 energy = -11.064 point # 440 energy = -11.314 point # 460 energy = -11.564 point # 480 energy = -11.814 point # 500 energy = -12.064 Electronic configuration iph il N_el 0 0 1.953 0 1 5.525 0 2 0.000 0 3 0.000 0 4 0.000 1 0 2.185 1 1 6.138 1 2 0.633 1 3 0.000 1 4 0.000 2 0 0.296 2 1 6.452 2 2 0.726 2 3 0.000 2 4 0.000 3 0 0.511 3 1 0.579 3 2 10.062 3 3 0.000 3 4 0.000 4 0 1.853 4 1 4.537 4 2 0.000 4 3 0.000 4 4 0.000 5 0 1.941 5 1 5.032 5 2 0.000 5 3 0.000 5 4 0.000 mu_new= -12.053 Charge transfer: iph charge(iph) 0 0.137 1 0.054 2 -0.136 3 0.582 4 -0.233 5 -0.084 SCF ITERATION NUMBER 3 OUT OF 30 Calculating energy and space dependent l-DOS. It takes time ... point # 1 energy = -42.000 Doing FMS for a cluster of 19 atoms around iph = 0 0 FMS matrix (LUD) at point 1, number of state kets = 106 Doing FMS for a cluster of 19 atoms around iph = 1 0 FMS matrix (LUD) at point 1, number of state kets = 126 Doing FMS for a cluster of 23 atoms around iph = 2 0 FMS matrix (LUD) at point 1, number of state kets = 167 Doing FMS for a cluster of 23 atoms around iph = 3 0 FMS matrix (LUD) at point 1, number of state kets = 162 Doing FMS for a cluster of 20 atoms around iph = 4 0 FMS matrix (LUD) at point 1, number of state kets = 120 Doing FMS for a cluster of 19 atoms around iph = 5 0 FMS matrix (LUD) at point 1, number of state kets = 106 point # 20 energy = -31.019 point # 40 energy = -12.053 point # 60 energy = -11.990 point # 80 energy = -11.740 point # 100 energy = -11.490 point # 120 energy = -11.240 point # 140 energy = -10.990 point # 160 energy = -10.740 Electronic configuration iph il N_el 0 0 1.960 0 1 5.591 0 2 0.000 0 3 0.000 0 4 0.000 1 0 2.194 1 1 6.168 1 2 0.690 1 3 0.000 1 4 0.000 2 0 0.311 2 1 6.485 2 2 0.838 2 3 0.000 2 4 0.000 3 0 0.493 3 1 0.564 3 2 9.770 3 3 0.000 3 4 0.000 4 0 1.858 4 1 4.581 4 2 0.000 4 3 0.000 4 4 0.000 5 0 1.947 5 1 5.142 5 2 0.000 5 3 0.000 5 4 0.000 mu_new= -10.658 Charge transfer: iph charge(iph) 0 0.419 1 0.862 2 0.317 3 0.212 4 -0.419 5 -0.088 SCF ITERATION NUMBER 4 OUT OF 30 Calculating energy and space dependent l-DOS. It takes time ... point # 1 energy = -42.000 Doing FMS for a cluster of 19 atoms around iph = 0 0 FMS matrix (LUD) at point 1, number of state kets = 106 Doing FMS for a cluster of 19 atoms around iph = 1 0 FMS matrix (LUD) at point 1, number of state kets = 126 Doing FMS for a cluster of 23 atoms around iph = 2 0 FMS matrix (LUD) at point 1, number of state kets = 167 Doing FMS for a cluster of 23 atoms around iph = 3 0 FMS matrix (LUD) at point 1, number of state kets = 162 Doing FMS for a cluster of 20 atoms around iph = 4 0 FMS matrix (LUD) at point 1, number of state kets = 120 Doing FMS for a cluster of 19 atoms around iph = 5 0 FMS matrix (LUD) at point 1, number of state kets = 106 point # 20 energy = -30.879 point # 40 energy = -10.658 point # 60 energy = -10.608 point # 80 energy = -10.358 dot ... dot ... dot point # **** energy = 371.142 point # **** energy = 371.392 point # **** energy = 371.642 point # **** energy = 371.892 point # **** energy = 372.142 point # **** energy = 372.392 point # **** energy = 372.642 point # **** energy = 372.892 point # **** energy = 373.142 crash! bang!
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Paul Fons