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(a)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
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