Dear IFEFFIT mailing list, I have been trying to reproduce the XANES spectrum of a titanium compound (titanium phthalocyanine dichloride) using FEFF 8.4. The overall shape is reproduced reasonably well, but I wanted to ask the mailing list users if they have any ideas as to how to improve the details such as the pre-edge (to give two distinct peaks) and peak positions over the absorption edge. I have attached a file showing the experimental spectrum, two FEFF input files and the corresponding XMU output files. These two files have the same atomic co-ordinates for the molecule, but one has 'standard' broadening and the Fermi level has been shifted by -1eV (geom1) where the other has reduced experimental broadening (-3) a shifted Fermi level, and smaller step size (geom1acc). I have tried changing the geometry of the molecule by moving one or both of the Cl atoms, and by trying a flat molecular geometry rather than the 'umbrella' shape in the attached files, but the spectra attached are the best match to experiment. Any help or suggestions on improvements would be greatly appreciated. Best regards and thanks in advance, Janine Grattage -- Dr Janine GRATTAGE Postdoctoral Fellow, ID26 European Synchrotron Radiation Facility (ESRF) Sector 26, BP 220 6, rue Jules Horowitz, 38043 Grenoble, Cedex 9, FRANCE Tel: +33(0)4 38 88 19 30 Email: janine.grattage@esrf.fr TITLE TiPcCl2 molecule Geom1acc CONTROL 1 1 1 1 1 1 PRINT 5 0 0 0 0 0 FMS 8.0 1 *1 appropriate for molecules (wiki) MULTIPOLE 2 *Dipole and quadrupole EXCHANGE 0 1. -3. *Dirac Hara, -1eV Fermi level shift, -3 broadening SCF 4 *includes second coordination shell XANES 6.0 0.03 0.001 AFOLP 1.2 CRITERION 0 0 RPATH 0.1 * emin emax eimag LDOS -20 20 0.2 POTENTIALS *absorbing atom is the Ti *ipot z tag 0 22 Ti 1 6 C 2 7 N 3 1 H 4 17 Cl ATOMS *xmod ymod zmod ipot 0 0 0 0 2.11844236 -0.00045764 -0.28362660 2 0.00049691 2.11838749 -0.28403609 2 -2.11834820 0.00044201 -0.28432911 2 -0.00040276 -2.11840312 -0.28391961 2 2.50033703 2.49920371 -0.37080272 2 -2.49915235 2.50026531 -0.37163159 2 -2.50021397 -2.49922414 -0.37149421 2 2.49927541 -2.50028574 -0.37066535 2 2.92077159 1.14863904 -0.35919200 1 -1.14858929 2.92070211 -0.35991542 1 -2.92065235 -1.14865884 -0.36009724 1 1.14870854 -2.92072190 -0.35937383 1 2.92028351 -1.14989912 -0.35912883 1 1.14994884 2.92021403 -0.35953433 1 -2.92016426 1.14987932 -0.36016040 1 -1.14982959 -2.92023383 -0.35975490 1 4.24012097 0.69267038 -0.46786156 1 -0.69260556 4.24003046 -0.46877686 1 -4.23996562 -0.69269616 -0.46922925 1 0.69276092 -4.24005624 -0.46831395 1 4.23982641 -0.69449678 -0.46782344 1 0.69456158 4.23973590 -0.46854687 1 -4.23967106 0.69447100 -0.46926736 1 -0.69440621 -4.23976169 -0.46854393 1 5.42180506 1.42299661 -0.58110099 1 -1.42291609 5.42169266 -0.58234553 1 -5.42161213 -1.42302863 -0.58282014 1 1.42310907 -5.42172466 -0.58157559 1 5.42120023 -1.42533102 -0.58102274 1 1.42541150 5.42108783 -0.58187330 1 -5.42100730 1.42529900 -0.58289838 1 -1.42521852 -5.42111985 -0.58204782 1 6.62671213 0.70509648 -0.69117255 1 -0.70500071 6.62657845 -0.69255053 1 -6.62648265 -0.70513457 -0.69333050 1 0.70523027 -6.62661650 -0.69195251 1 6.62641208 -0.70794872 -0.69113373 1 0.70804448 6.62627840 -0.69231626 1 -6.62618259 0.70791063 -0.69336932 1 -0.70781492 -6.62631646 -0.69218678 1 5.41276801 2.50322415 -0.58475924 3 -2.50314311 5.41265491 -0.58615139 3 -5.41257388 -2.50325637 -0.58641595 3 2.50333729 -5.41268710 -0.58502379 3 5.41170441 -2.50555482 -0.58462164 3 2.50563579 5.41159131 -0.58532097 3 -5.41151028 2.50552260 -0.58655354 3 -2.50544161 -5.41162354 -0.58585421 3 7.56137780 1.23956000 -0.77936602 3 7.56085067 -1.24281398 -0.77929784 3 -7.56059192 1.24277103 -0.78187250 3 -7.56111904 -1.23960294 -0.78180432 3 -1.23945199 7.56122707 -0.78099842 3 1.24292195 7.56069994 -0.78058687 3 1.23971085 -7.56126996 -0.78017192 3 -1.24266309 -7.56074286 -0.78058347 3 0.00040523 -0.00006766 -2.45005490 4 -0.00040584 0.00006782 2.45002706 4 END # TiPcCl2 molecule Geom1acc Feff 8.40 # POT SCF 30 4.0000 0, core-hole, AFOLP (folp(0)= 1.200) # Abs Z=22 Rmt= 1.437 Rnm= 1.537 K shell # Pot 1 Z= 6 Rmt= 0.840 Rnm= 0.996 # Pot 2 Z= 7 Rmt= 0.885 Rnm= 1.008 # Pot 3 Z= 1 Rmt= 0.789 Rnm= 0.909 # Pot 4 Z=17 Rmt= 1.538 Rnm= 1.686 # Gam_ch=9.030E-01 H-L exch Vi=-3.000E+00 Vr= 1.000E+00 # Mu=-1.040E+01 kf=2.632E+00 Vint=-1.880E+01 Rs_int= 1.378 # FMS rfms= 8.0000 # PATH Rmax= 0.100, Keep_limit= 0.00, Heap_limit 0.00 Pwcrit= 0.00% # S02=1.000 Global_sig2= 0.00000 # file sig2 tot cw amp ratio deg nlegs reff inp sig2 # 0/ 0 paths used # xsedge+ 50, used to normalize mu 4.8609E-04 # ----------------------------------------------------------------------- # omega e k mu mu0 chi @# 4966.250 -12.512 -0.540 9.13165E-04 3.37112E-03 -2.45795E-03 4966.484 -12.279 -0.480 1.06274E-03 4.18380E-03 -3.12106E-03 4966.689 -12.074 -0.420 1.27282E-03 5.35021E-03 -4.07739E-03 4966.868 -11.895 -0.360 1.58625E-03 7.11910E-03 -5.53285E-03 4967.019 -11.744 -0.300 2.09217E-03 1.00069E-02 -7.91471E-03 4967.142 -11.621 -0.240 3.00252E-03 1.52351E-02 -1.22326E-02 4967.238 -11.525 -0.180 4.92381E-03 2.62777E-02 -2.13539E-02 4967.307 -11.456 -0.120 1.00982E-02 5.59015E-02 -4.58033E-02 4967.348 -11.415 -0.060 2.70590E-02 1.52513E-01 -1.25454E-01 4967.351 -11.412 -0.051 3.08226E-02 1.73905E-01 -1.43082E-01 4967.361 -11.402 0.000 4.35361E-02 2.46060E-01 -2.02524E-01 4967.365 -11.398 0.030 4.81925E-02 2.72502E-01 -2.24310E-01 4967.375 -11.388 0.060 5.99908E-02 3.39822E-01 -2.79831E-01 4967.392 -11.371 0.090 7.06798E-02 4.01939E-01 -3.31259E-01 4967.416 -11.347 0.120 7.66663E-02 4.38394E-01 -3.61727E-01 4967.447 -11.316 0.150 7.97483E-02 4.59111E-01 -3.79362E-01 4967.485 -11.278 0.180 8.14520E-02 4.72336E-01 -3.90884E-01 4967.529 -11.233 0.210 8.25377E-02 4.81982E-01 -3.99444E-01 4967.581 -11.182 0.240 8.33826E-02 4.89861E-01 -4.06478E-01 4967.639 -11.124 0.270 8.41397E-02 4.96841E-01 -4.12701E-01 4967.704 -11.059 0.300 8.48985E-02 5.03368E-01 -4.18469E-01 4967.776 -10.987 0.330 8.56237E-02 5.09640E-01 -4.24016E-01 4967.855 -10.908 0.360 8.62149E-02 5.15699E-01 -4.29484E-01 4967.941 -10.822 0.390 8.67731E-02 5.21557E-01 -4.34784E-01 4968.034 -10.729 0.420 8.78023E-02 5.27174E-01 -4.39371E-01 4968.133 -10.630 0.450 9.10340E-02 5.32553E-01 -4.41519E-01 4968.239 -10.524 0.480 1.04529E-01 5.37749E-01 -4.33220E-01 4968.352 -10.411 0.510 1.23575E-01 5.42866E-01 -4.19290E-01 4968.472 -10.291 0.540 1.10145E-01 5.48027E-01 -4.37883E-01 4968.599 -10.164 0.570 1.15424E-01 5.53380E-01 -4.37956E-01 4968.733 -10.030 0.600 1.29776E-01 5.59004E-01 -4.29228E-01 4968.874 -9.889 0.630 1.40253E-01 5.64967E-01 -4.24714E-01 4969.021 -9.742 0.660 1.30116E-01 5.71309E-01 -4.41194E-01 4969.175 -9.588 0.690 1.02880E-01 5.78006E-01 -4.75126E-01 4969.337 -9.426 0.720 7.82317E-02 5.85054E-01 -5.06823E-01 4969.505 -9.258 0.750 6.27424E-02 5.92438E-01 -5.29696E-01 4969.679 -9.084 0.780 5.40260E-02 6.00135E-01 -5.46109E-01 4969.861 -8.902 0.810 4.93417E-02 6.08094E-01 -5.58753E-01 4970.050 -8.713 0.840 4.72836E-02 6.16308E-01 -5.69025E-01 4970.245 -8.518 0.870 4.73852E-02 6.24726E-01 -5.77341E-01 4970.448 -8.315 0.900 5.02215E-02 6.33358E-01 -5.83136E-01 4970.657 -8.106 0.930 5.67812E-02 6.42152E-01 -5.85370E-01 4970.873 -7.890 0.960 6.13993E-02 6.51085E-01 -5.89686E-01 4971.096 -7.667 0.990 5.66943E-02 6.60139E-01 -6.03445E-01 4971.325 -7.438 1.020 6.16275E-02 6.69310E-01 -6.07683E-01 4971.562 -7.201 1.050 7.15826E-02 6.78561E-01 -6.06979E-01 4971.805 -6.958 1.080 6.00972E-02 6.87872E-01 -6.27775E-01 4972.056 -6.707 1.110 6.50374E-02 6.97223E-01 -6.32185E-01 4972.313 -6.450 1.140 7.38111E-02 7.06611E-01 -6.32800E-01 4972.577 -6.186 1.170 8.62661E-02 7.16016E-01 -6.29750E-01 4972.848 -5.915 1.200 1.03456E-01 7.25401E-01 -6.21944E-01 4973.126 -5.637 1.230 1.26524E-01 7.34746E-01 -6.08222E-01 4973.410 -5.353 1.260 1.54971E-01 7.44066E-01 -5.89095E-01 4973.702 -5.061 1.290 1.82740E-01 7.53341E-01 -5.70601E-01 4974.000 -4.763 1.320 2.00380E-01 7.62518E-01 -5.62138E-01 4974.305 -4.458 1.350 2.11141E-01 7.71629E-01 -5.60487E-01 4974.617 -4.146 1.380 2.30273E-01 7.80636E-01 -5.50363E-01 4974.936 -3.827 1.410 2.66899E-01 7.89521E-01 -5.22623E-01 4975.262 -3.501 1.440 3.21552E-01 7.98299E-01 -4.76747E-01 4975.594 -3.169 1.470 3.88177E-01 8.06915E-01 -4.18738E-01 4975.934 -2.829 1.500 4.53793E-01 8.15386E-01 -3.61592E-01 4976.280 -2.483 1.530 5.03101E-01 8.23710E-01 -3.20609E-01 4976.633 -2.130 1.560 5.32723E-01 8.31850E-01 -2.99127E-01 4976.993 -1.769 1.590 5.66560E-01 8.39805E-01 -2.73245E-01 4977.360 -1.403 1.620 6.34775E-01 8.47573E-01 -2.12798E-01 4977.734 -1.029 1.650 6.84473E-01 8.55136E-01 -1.70663E-01 4978.115 -0.648 1.680 6.71745E-01 8.62493E-01 -1.90748E-01 4978.502 -0.261 1.710 7.03172E-01 8.69644E-01 -1.66472E-01 4978.897 0.134 1.740 7.94749E-01 8.76587E-01 -8.18378E-02 4979.298 0.535 1.770 8.38553E-01 8.83285E-01 -4.47320E-02 4979.706 0.943 1.800 8.11564E-01 8.89757E-01 -7.81934E-02 4980.121 1.358 1.830 8.36275E-01 8.96019E-01 -5.97439E-02 4980.542 1.780 1.860 9.16563E-01 9.02018E-01 1.45451E-02 4980.971 2.208 1.890 1.00872E+00 9.07788E-01 1.00932E-01 4981.407 2.644 1.920 1.08114E+00 9.13312E-01 1.67828E-01 4981.849 3.086 1.950 1.11955E+00 9.18608E-01 2.00945E-01 4982.298 3.535 1.980 1.13308E+00 9.23657E-01 2.09423E-01 4982.754 3.991 2.010 1.14273E+00 9.28461E-01 2.14271E-01 4983.217 4.454 2.040 1.15283E+00 9.33035E-01 2.19790E-01 4983.687 4.924 2.070 1.15849E+00 9.37346E-01 2.21143E-01 4984.163 5.401 2.100 1.16452E+00 9.41447E-01 2.23068E-01 4984.647 5.884 2.130 1.18412E+00 9.45303E-01 2.38817E-01 4985.137 6.374 2.160 1.21498E+00 9.48932E-01 2.66044E-01 4985.634 6.872 2.190 1.24240E+00 9.52334E-01 2.90069E-01 4986.139 7.376 2.220 1.25155E+00 9.55511E-01 2.96036E-01 4986.649 7.887 2.250 1.23876E+00 9.58461E-01 2.80303E-01 4987.167 8.404 2.280 1.21617E+00 9.61204E-01 2.54969E-01 4987.692 8.929 2.310 1.20218E+00 9.63742E-01 2.38437E-01 4988.223 9.460 2.340 1.21246E+00 9.66074E-01 2.46388E-01 4988.762 9.999 2.370 1.25770E+00 9.68220E-01 2.89477E-01 4989.307 10.544 2.400 1.32791E+00 9.70161E-01 3.57749E-01 4989.859 11.096 2.430 1.38130E+00 9.71917E-01 4.09379E-01 4990.418 11.655 2.460 1.38220E+00 9.73507E-01 4.08696E-01 4990.984 12.221 2.490 1.34139E+00 9.74933E-01 3.66459E-01 4991.556 12.793 2.520 1.29626E+00 9.76174E-01 3.20089E-01 4992.136 13.373 2.550 1.27334E+00 9.77270E-01 2.96074E-01 4992.722 13.959 2.580 1.27044E+00 9.78222E-01 2.92220E-01 4993.315 14.552 2.610 1.26795E+00 9.79029E-01 2.88916E-01 4993.915 15.153 2.640 1.25051E+00 9.79692E-01 2.70818E-01 4994.522 15.759 2.670 1.21688E+00 9.80191E-01 2.36689E-01 TITLE TiPcCl2 molecule Geom1 CONTROL 1 1 1 1 1 1 PRINT 5 0 0 0 0 0 FMS 8.0 1 *1 appropriate for molecules (wiki) MULTIPOLE 2 *Dipole and quadrupole EXCHANGE 0 1 *Dirac Hara, -1eV Fermi level shift SCF 4 *includes second coordination shell XANES 6.0 0.05 0.01 AFOLP 1.2 CRITERION 0 0 *use all paths *RPATH 0.1 * emin emax eimag LDOS -20 20 0.2 POTENTIALS *absorbing atom is the Ti *ipot z tag 0 22 Ti 1 6 C 2 7 N 3 1 H 4 17 Cl ATOMS *xmod ymod zmod ipot 0 0 0 0 2.11844236 -0.00045764 -0.28362660 2 0.00049691 2.11838749 -0.28403609 2 -2.11834820 0.00044201 -0.28432911 2 -0.00040276 -2.11840312 -0.28391961 2 2.50033703 2.49920371 -0.37080272 2 -2.49915235 2.50026531 -0.37163159 2 -2.50021397 -2.49922414 -0.37149421 2 2.49927541 -2.50028574 -0.37066535 2 2.92077159 1.14863904 -0.35919200 1 -1.14858929 2.92070211 -0.35991542 1 -2.92065235 -1.14865884 -0.36009724 1 1.14870854 -2.92072190 -0.35937383 1 2.92028351 -1.14989912 -0.35912883 1 1.14994884 2.92021403 -0.35953433 1 -2.92016426 1.14987932 -0.36016040 1 -1.14982959 -2.92023383 -0.35975490 1 4.24012097 0.69267038 -0.46786156 1 -0.69260556 4.24003046 -0.46877686 1 -4.23996562 -0.69269616 -0.46922925 1 0.69276092 -4.24005624 -0.46831395 1 4.23982641 -0.69449678 -0.46782344 1 0.69456158 4.23973590 -0.46854687 1 -4.23967106 0.69447100 -0.46926736 1 -0.69440621 -4.23976169 -0.46854393 1 5.42180506 1.42299661 -0.58110099 1 -1.42291609 5.42169266 -0.58234553 1 -5.42161213 -1.42302863 -0.58282014 1 1.42310907 -5.42172466 -0.58157559 1 5.42120023 -1.42533102 -0.58102274 1 1.42541150 5.42108783 -0.58187330 1 -5.42100730 1.42529900 -0.58289838 1 -1.42521852 -5.42111985 -0.58204782 1 6.62671213 0.70509648 -0.69117255 1 -0.70500071 6.62657845 -0.69255053 1 -6.62648265 -0.70513457 -0.69333050 1 0.70523027 -6.62661650 -0.69195251 1 6.62641208 -0.70794872 -0.69113373 1 0.70804448 6.62627840 -0.69231626 1 -6.62618259 0.70791063 -0.69336932 1 -0.70781492 -6.62631646 -0.69218678 1 5.41276801 2.50322415 -0.58475924 3 -2.50314311 5.41265491 -0.58615139 3 -5.41257388 -2.50325637 -0.58641595 3 2.50333729 -5.41268710 -0.58502379 3 5.41170441 -2.50555482 -0.58462164 3 2.50563579 5.41159131 -0.58532097 3 -5.41151028 2.50552260 -0.58655354 3 -2.50544161 -5.41162354 -0.58585421 3 7.56137780 1.23956000 -0.77936602 3 7.56085067 -1.24281398 -0.77929784 3 -7.56059192 1.24277103 -0.78187250 3 -7.56111904 -1.23960294 -0.78180432 3 -1.23945199 7.56122707 -0.78099842 3 1.24292195 7.56069994 -0.78058687 3 1.23971085 -7.56126996 -0.78017192 3 -1.24266309 -7.56074286 -0.78058347 3 0.00040523 -0.00006766 -2.45005490 4 -0.00040584 0.00006782 2.45002706 4 END # TiPcCl2 molecule (positions calculated from ADF) Feff 8.40 # POT SCF 30 4.0000 0, core-hole, AFOLP (folp(0)= 1.200) # Abs Z=22 Rmt= 1.437 Rnm= 1.537 K shell # Pot 1 Z= 6 Rmt= 0.840 Rnm= 0.996 # Pot 2 Z= 7 Rmt= 0.885 Rnm= 1.008 # Pot 3 Z= 1 Rmt= 0.789 Rnm= 0.909 # Pot 4 Z=17 Rmt= 1.538 Rnm= 1.686 # Gam_ch=9.030E-01 H-L exch Vi= 0.000E+00 Vr= 1.000E+00 # Mu=-1.040E+01 kf=2.632E+00 Vint=-1.880E+01 Rs_int= 1.378 # FMS rfms= 8.0000 # PATH Rmax=-1.000, Keep_limit= 0.00, Heap_limit 0.00 Pwcrit= 0.00% # S02=1.000 Global_sig2= 0.00000 # file sig2 tot cw amp ratio deg nlegs reff inp sig2 # 0/ 0 paths used # xsedge+ 50, used to normalize mu 4.6992E-04 # ----------------------------------------------------------------------- # omega e k mu mu0 chi @# 4964.275 -14.488 -0.900 1.44077E-02 3.21565E-02 -1.77488E-02 4964.923 -13.840 -0.800 1.61993E-02 3.95010E-02 -2.33017E-02 4965.495 -13.268 -0.700 1.84771E-02 4.97434E-02 -3.12663E-02 4965.990 -12.773 -0.600 2.15278E-02 6.45932E-02 -4.30654E-02 4966.409 -12.354 -0.500 2.58451E-02 8.69527E-02 -6.11076E-02 4966.752 -12.011 -0.400 3.21686E-02 1.21157E-01 -8.89880E-02 4967.019 -11.744 -0.300 4.10037E-02 1.70217E-01 -1.29214E-01 4967.209 -11.554 -0.200 5.09103E-02 2.25913E-01 -1.75002E-01 4967.323 -11.440 -0.100 5.83015E-02 2.67539E-01 -2.09238E-01 4967.351 -11.412 -0.051 6.02274E-02 2.78296E-01 -2.18069E-01 4967.361 -11.402 0.000 6.09319E-02 2.82145E-01 -2.21213E-01 4967.371 -11.392 0.050 6.15821E-02 2.85805E-01 -2.24223E-01 4967.400 -11.363 0.100 6.35112E-02 2.96793E-01 -2.33281E-01 4967.447 -11.316 0.150 6.67307E-02 3.14931E-01 -2.48200E-01 4967.514 -11.249 0.200 7.10829E-02 3.39349E-01 -2.68267E-01 4967.600 -11.163 0.250 7.62645E-02 3.68148E-01 -2.91884E-01 4967.704 -11.059 0.300 8.19260E-02 3.98629E-01 -3.16703E-01 4967.828 -10.935 0.350 8.77714E-02 4.28185E-01 -3.40413E-01 4967.971 -10.792 0.400 9.37945E-02 4.55258E-01 -3.61463E-01 4968.133 -10.630 0.450 1.00145E-01 4.79354E-01 -3.79209E-01 4968.314 -10.449 0.500 1.06691E-01 5.00709E-01 -3.94018E-01 4968.514 -10.249 0.550 1.12394E-01 5.19879E-01 -4.07485E-01 4968.733 -10.030 0.600 1.15591E-01 5.37511E-01 -4.21920E-01 4968.971 -9.792 0.650 1.13910E-01 5.54177E-01 -4.40267E-01 4969.228 -9.535 0.700 1.06198E-01 5.70351E-01 -4.64152E-01 4969.505 -9.258 0.750 9.61631E-02 5.86343E-01 -4.90179E-01 4969.800 -8.963 0.800 8.86382E-02 6.02345E-01 -5.13707E-01 4970.114 -8.649 0.850 8.55330E-02 6.18458E-01 -5.32925E-01 4970.448 -8.315 0.900 8.67318E-02 6.34730E-01 -5.47998E-01 4970.800 -7.963 0.950 9.08250E-02 6.51152E-01 -5.60327E-01 4971.171 -7.592 1.000 9.64994E-02 6.67694E-01 -5.71195E-01 4971.562 -7.201 1.050 1.03277E-01 6.84334E-01 -5.81056E-01 4971.972 -6.791 1.100 1.11508E-01 7.01012E-01 -5.89504E-01 4972.400 -6.363 1.150 1.27017E-01 7.17678E-01 -5.90661E-01 4972.848 -5.915 1.200 1.51783E-01 7.34259E-01 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