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Fwd: question: feff 8.10 - CFAVERAGE
Ettore
I don't quite understand your question. How you say your are using
ff2chi isn't clear to me, I don't understand what you mean by
"optimize" and I don't understand how your results are inconsistent.
Also, I am also not very familiar or experienced with the use of the
CFAVERAGE keyword.
I have taken the liberty of forwarding your question and your feff.inp
file to the feffusers mailing list. Perhaps someone on the list will
be better able to answer your question.
Regards,
B
P.S. You can subscribe to the feffusers mailing list at
http://feff.phys.washington.edu/feff/Notes_comments/feffusers.html
---------- Forwarded Message ----------
Subject: question: feff 8.10 - CFAVERAGE
Date: Thu, 03 Jul 2003 14:49:59 +0200
From: Ettore Carpene <ecarpen@gwdg.de>
To: ravel@phys.washington.edu
Dear Dr. Ravel,
my name is Ettore Carpene form the II. Physics Institut, University of
Goettingen (Germany). I have a question concerning the feff code. I am
trying to simulate the EXAFS pattern of some amorphous materials and I am
using the CFAVERAGE card to consider many atomic configurations. Once the
full calculation is done, I use only module 6 (FF2CHI) to optimize the
pattern, but the results are inconsistent: I cannot reproduce the chi(k)
obtained with the full calculation, even if I do not change anything in the
feff parameters. Is that normal or (most probably) am I making some
mistakes? I sent you in attachment my feff.inp file, if you wish to check.
I would really appreciate any comment or suggestion.
Thanks in advance for your time.
Best Regards.
Ettore Carpene
~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Dr. Ettore Carpene
II. Physikalisches Institut
Universitaet Goettingen
Bunsenstrasse 7/9
D-37073 Goettingen
Germany
TEL: +49 (0)551 397630
FAX: +49 (0)551 394493
Email: ecarpen@gwdg.de
~~~~~~~~~~~~~~~~~~~~~~~~~~~~
-------------------------------------------------------
--
Bruce Ravel ----------------------------------- ravel@phys.washington.edu
Code 6134, Building 3, Room 222
Naval Research Laboratory phone: (1) 202 767 5947
Washington DC 20375, USA fax: (1) 202 767 1697
NRL Synchrotron Radiation Consortium (NRL-SRC)
Beamlines X11a, X11b, X23b, X24c, U4b
National Synchrotron Light Source
Brookhaven National Laboratory, Upton, NY 11973
My homepage: http://feff.phys.washington.edu/~ravel
EXAFS software: http://feff.phys.washington.edu/~ravel/software/exafs/
* This feff.inp file generated by ATOMS, version 2.50
* ATOMS written by and copyright (c) Bruce Ravel, 1992-1999
TITLE a-Fe
EDGE K
S02 1.0
* pot xsph fms paths genfmt ff2chi
CONTROL 1 1 1 1 1 1
PRINT 0 0 0 0 0 3
* r_scf [ l_scf n_scf ca ]
*SCF 5.59251 0 15 0.1
* ixc [ Vr Vi ]
EXCHANGE 0 0.0 0.0
EXAFS
RPATH 6.0
RMULTIPLIER 1.00
CFAVERAGE 1 0 0.0
DEBYE 300 300
* kmax [ delta_k delta_e ]
*XANES 4.0 0.07 0.5
* r_fms [ l_fms ]
*FMS 5.59251 ********
*
*RPATH 0.10000
* emin emax resolution
*LDOS -20 20 0.1
POTENTIALS
* ipot z [ label l_scmt l_fms stoichiometry ]
1 26 Fe -1 -1 1
2 26 Fe -1 -1 1
ATOMS
0.0000000E+00 0.0000000E+00 0.0000000E+00 1 Fe 0.0000000E+00
1.683428 0.7011852 -1.832192 1 Fe 2.585057
6.6698074E-02 -1.168951 -2.266397 1 Fe 2.550971
-0.7565594 1.236761 -2.140596 1 Fe 2.585365
0.5819168 0.4442492 -4.148553 1 Fe 4.212656
0.6222544 2.487709 -0.3840609 1 Fe 2.592952
-1.813813 1.785347 0.1543112 1 Fe 2.549744
-2.166192 -0.6845512 -1.249201 1 Fe 2.592586
-1.765429 -0.4128609 -3.866614 1 Fe 4.270586
-1.303919 3.641322 -1.518821 1 Fe 4.155267
-3.156931 2.000056 -2.048355 1 Fe 4.261713
-1.870632 -2.693462 -2.752303 1 Fe 4.281259
-4.090985 -0.2599564 -2.911668 1 Fe 5.028076
0.9711266 2.752216 -3.127477 1 Fe 4.277720
0.9876022 4.716188 -1.551170 1 Fe 5.062007
-1.398675 2.943549 -3.945438 1 Fe 5.117349
2.895467 3.021420 -1.451056 1 Fe 4.429252
-0.8885612 3.993469 0.9594955 1 Fe 4.202139
1.931263 -1.542351 -0.5611992 1 Fe 2.534476
0.1052418 4.987419 -3.912970 2 Fe 6.340091
2.447618 -1.380230 -3.064075 1 Fe 4.157454
0.4713831 -2.037682 -4.601748 1 Fe 5.054743
3.224857 1.714174 -3.662052 1 Fe 5.171917
-1.055554 5.974306 -0.6391754 2 Fe 6.100416
4.149590 6.3907623E-02 -1.938123 1 Fe 4.580338
-0.7051563 -0.4029341 -6.219107 2 Fe 6.271913
-0.7165365 -2.405712 -0.1196260 1 Fe 2.513003
-3.194993 -2.919061 -0.5797920 1 Fe 4.366355
-1.948235 -2.584391 -5.271214 2 Fe 6.185499
2.732407 4.630913 -3.464047 2 Fe 6.396173
4.143532 -2.400867 -1.448360 1 Fe 5.003076
-4.589972 -0.7405996 -0.4749718 1 Fe 4.673534
-3.302373 4.412935 -2.972679 2 Fe 6.262307
0.4559364 3.097342 -5.620089 2 Fe 6.433258
-1.809575 6.474177 -3.040541 2 Fe 7.377969
-3.376777 1.475790 -4.632344 1 Fe 5.919391
-2.068900 -0.8142395 1.314739 1 Fe 2.582997
-1.317011 -4.608743 -1.194417 1 Fe 4.939804
-3.299603 3.819949 8.1226349E-02 1 Fe 5.048365
-3.930201 0.9933434 1.288416 1 Fe 4.253613
1.561899 6.841580 -2.865196 2 Fe 7.579980
1.836995 -0.5826950 -6.147824 2 Fe 6.442812
-3.503886 6.138309 -1.117536 2 Fe 7.155762
1.024313 -3.676579 -1.552001 1 Fe 4.120091
2.426799 0.6287127 0.6062813 1 Fe 2.579188
-5.321224 4.377978 -1.359502 2 Fe 7.023558
-0.5617418 1.067255 2.266318 1 Fe 2.567253
3.278430 5.895303 -1.290093 2 Fe 6.867826
-5.617299 2.772424 0.5363598 2 Fe 6.287135
4.918884 -1.567183 -3.688206 2 Fe 6.344631
-3.983680 3.251971 2.447707 1 Fe 5.695287
1.263066 6.775368 -8.9249611E-02 2 Fe 6.892671
-0.1851530 -4.303229 -3.687808 1 Fe 5.670273
-5.134036 5.280066 0.9687586 2 Fe 7.428050
1.843797 5.207926 -5.770588 2 Fe 7.988853
-5.217930 2.810822 -3.326355 2 Fe 6.796481
-0.4743328 6.335487 1.782781 2 Fe 6.598613
4.537827 -0.8112402 0.4606638 1 Fe 4.632730
5.663218 0.8508043 -3.766731 2 Fe 6.854500
1.050761 -0.9270430 2.092360 1 Fe 2.518229
3.398065 -3.065444 0.8774338 1 Fe 4.659794
-7.061656 2.507845 -1.600731 2 Fe 7.662807
0.5558767 -6.123762 -2.081580 2 Fe 6.491721
6.331043 -1.123533 -1.268052 2 Fe 6.553807
-7.404242 4.498226 2.1381378E-02 2 Fe 8.663561
3.436047 -3.649504 -3.509076 2 Fe 6.118734
-1.933101 2.685222 -6.394229 2 Fe 7.199546
0.9796000 -4.010353 0.9624205 1 Fe 4.238962
-6.832299 3.946696 2.409718 2 Fe 8.250058
4.610834 1.711214 -0.1009016 1 Fe 4.919169
2.468409 -5.426233 -0.4683676 1 Fe 5.979667
1.756561 -4.067200 -5.376427 2 Fe 6.966605
1.467818 4.785728 1.422280 1 Fe 5.203898
-2.187543 -3.354534 1.716873 1 Fe 4.357281
-4.498016 -1.429267 2.001547 1 Fe 5.126514
-2.492472 7.476361 0.7979126 2 Fe 7.921178
4.927992 3.475669 -2.970218 2 Fe 6.722170
-5.007982 7.676270 0.2610254 2 Fe 9.169140
-2.531755 -1.796412 3.657494 1 Fe 4.797306
5.117957 4.204946 -0.5700512 2 Fe 6.648309
-4.422517 -2.809289 -2.779175 1 Fe 5.930816
5.883452 -3.769025 -2.739469 2 Fe 7.505015
-4.041352 3.845583 -5.389484 2 Fe 7.756776
-7.510101 4.854239 -2.512604 2 Fe 9.288619
3.706634 -2.471815 -5.733971 2 Fe 7.261365
0.9848938 -6.324409 -4.602945 2 Fe 7.883862
5.846631 -2.979278 0.3397980 2 Fe 6.570742
-4.352773 -1.644342 -5.083692 2 Fe 6.891619
-4.368637 6.664358 -3.435602 2 Fe 8.677673
5.061832 -0.2877989 -5.939524 2 Fe 7.809156
-3.047917 -4.581912 -4.051607 2 Fe 6.833684
-6.315306 0.1658792 1.156857 2 Fe 6.422532
4.667828 2.237679 -5.705086 2 Fe 7.703495
4.170365 -4.979914 -5.595818 2 Fe 8.573486
-1.307065 -5.629697 -5.509330 2 Fe 7.984649
1.834327 7.152996 2.332692 2 Fe 7.744131
7.849263 -3.216974 -1.150542 2 Fe 8.560584
-5.442267 -3.928663 -4.820920 2 Fe 8.264014
-7.134332 6.849253 -0.9242973 2 Fe 9.933040
-7.311090 6.362357 1.699050 2 Fe 9.839634
3.598936 -1.055523 -7.906554 2 Fe 8.751004
6.271489 -2.485480 -5.632998 2 Fe 8.788620
0.2608881 3.325184 3.133869 1 Fe 4.576685
-0.2048216 -2.794377 3.184566 1 Fe 4.241693
7.668821 -2.160441 -3.496600 2 Fe 8.700835
-3.248539 -5.315027 0.3886604 2 Fe 6.241280
-5.700084 -3.080754 -0.6166000 2 Fe 6.508625
4.564161 -5.898612 -3.198268 2 Fe 8.115054
-6.453134 0.5466547 -3.060641 2 Fe 7.163050
-8.4831238E-02 -3.194355 -6.850420 2 Fe 7.559058
6.340482 -5.205240 -0.7133293 2 Fe 8.234384
7.939425 0.2260523 -2.758501 2 Fe 8.408026
7.067500 1.226127 -0.5918751 2 Fe 7.197448
4.503013 -5.374784 1.073221 2 Fe 7.093464
-2.912585 -1.317513 -7.212012 2 Fe 7.888733
2.359869 1.841076 -6.718821 2 Fe 7.355344
-1.910140 4.585605 3.191315 1 Fe 5.904312
6.946027 -4.852166 1.765533 2 Fe 8.654936
-2.736500 0.7279024 3.524657 1 Fe 4.521225
-6.078021 5.229486 -4.572816 2 Fe 9.230412
4.592113 4.695983 -5.152740 2 Fe 8.348083
-6.901899 -3.282787 -2.836841 2 Fe 8.152335
-7.817804 0.1209087 -0.9312744 2 Fe 7.874005
1.731851 1.227806 3.359761 1 Fe 3.974268
0.1877203 5.681104 4.184057 2 Fe 7.058082
3.232748 2.705958 1.845098 1 Fe 4.601875
6.858574 2.906476 -4.554972 2 Fe 8.731289
2.8753281E-02 1.976808 -7.859545 2 Fe 8.104383
4.943664 -2.084603 2.589841 1 Fe 5.957572
4.006433 0.4028816 2.667050 1 Fe 4.829801
-2.074047 -4.317711 4.062209 2 Fe 6.280592
-6.811773 -2.309090 1.538203 2 Fe 7.355149
4.287519 6.658334 -3.495889 2 Fe 8.656643
-2.522056 -3.854109 -7.413639 2 Fe 8.727942
-5.114087 7.171535 2.743210 2 Fe 9.225508
6.226871 3.777455 -6.913119 2 Fe 10.04163
-5.236579 -5.260865 -2.683854 2 Fe 7.893132
5.788624 6.493427 -1.437726 2 Fe 8.817019
-4.831400 -3.926946 1.834961 2 Fe 6.490794
7.232239 3.501631 -1.836427 2 Fe 8.242521
6.360023 0.4614763 1.721481 2 Fe 6.605024
4.539359 -6.994990 -0.9330826 2 Fe 8.390847
-6.857500 7.358621 -3.384709 2 Fe 10.61277
7.481907 -0.1420784 -5.206553 2 Fe 9.116322
-1.585855 2.619362 4.733301 1 Fe 5.637387
6.530590 5.366870 -3.639179 2 Fe 9.203017
6.432103 2.963315 1.237107 2 Fe 7.189132
6.167533 1.360384 -7.605953 2 Fe 9.886335
5.070362 -3.103097 -7.779109 2 Fe 9.790420
-0.5262499 4.491167 -7.546240 2 Fe 8.797343
-5.228155 0.5631962 3.399427 2 Fe 6.261541
-4.628971 -6.392288 -4.938287 2 Fe 9.309962
6.461106 6.159550 -6.032560 2 Fe 10.77394
-3.071181 4.620659 -7.664082 2 Fe 9.461543
3.779232 3.827948 -7.462399 2 Fe 9.199086
-7.643566 2.562247 -4.096816 2 Fe 9.042849
2.566655 -3.649796 -7.718353 2 Fe 8.915251
0.5729275 3.550154 5.612391 2 Fe 6.665641
-3.232577 -6.822206 -2.862711 2 Fe 8.073856
2.592477 3.836453 4.052926 2 Fe 6.153497
-6.768104 5.876154 4.121404 2 Fe 9.865211
-1.903874 5.303370 -5.450833 2 Fe 7.839774
-4.847601 -2.927497 -7.266330 2 Fe 9.212439
-4.209266 6.284643 -5.968834 2 Fe 9.635436
-2.584212 7.054327 3.328540 2 Fe 8.217108
-2.043092 5.732085 5.441954 2 Fe 8.163693
4.673215 6.301884 0.8491011 2 Fe 7.891366
1.682868 -5.935038 -7.075321 2 Fe 9.387059
-6.872916 -1.426582 -4.584004 2 Fe 8.383628
2.215409 -7.848403 -1.295816 2 Fe 8.257397
3.801208 1.676306 4.817578 2 Fe 6.361466
-4.185652 5.231930 4.200621 2 Fe 7.908096
-0.9074945 -7.701103 -3.476287 2 Fe 8.497948
-4.291102 1.851032 -7.025763 2 Fe 8.438082
2.630968 6.349427 4.591967 2 Fe 8.265796
7.420717 -2.415639 2.261684 2 Fe 8.125120
6.213093 -3.832401 3.941390 2 Fe 8.296046
2.202696 -5.950658 2.036749 2 Fe 6.664124
0.1699562 -5.272593 3.362918 2 Fe 6.256064
3.875706 -4.824574 3.517098 2 Fe 7.118117
-5.828918 -5.531857 0.1558266 2 Fe 8.037539
-4.087708 2.093054 5.140313 2 Fe 6.892972
-7.475896 -0.5908976 3.309028 2 Fe 8.196819
-3.934622 -0.3902559 5.427458 2 Fe 6.714972
1.836487 -3.656570 4.370360 1 Fe 5.986922
2.700816 -1.302525 3.962611 1 Fe 4.969232
-7.402763 -5.422579 -4.048084 2 Fe 10.02957
4.619216 4.634709 2.768708 2 Fe 7.105169
-5.186472 -0.4087477 -7.775275 2 Fe 9.355291
2.928900 -7.814155 -3.791243 2 Fe 9.165860
0.3319721 1.031395 5.428423 1 Fe 5.535500
3.711884 -7.828211 1.337011 2 Fe 8.766217
7.365000 5.230944 6.1628342E-02 2 Fe 9.033813
5.862787 -7.088993 2.375813 2 Fe 9.501083
-1.533643 -7.151818 -0.9320936 2 Fe 7.373559
2.774103 4.556696 6.463397 2 Fe 8.380610
4.190220 6.313814 -7.113213 2 Fe 10.39327
-0.8620653 -5.932138 1.181084 2 Fe 6.109696
-6.498996 0.8637505 -5.592360 2 Fe 8.617279
5.966203 -0.3015518 4.165539 2 Fe 7.282734
0.3865166 -7.663026 2.498541 2 Fe 8.069328
2.255398 2.109525 6.810961 2 Fe 7.478375
4.268767 7.530137 3.097206 2 Fe 9.193369
6.518853 -5.280816 -4.649426 2 Fe 9.591643
-5.913891 -2.491597 3.881883 2 Fe 7.500078
-7.675879 -5.273127 -1.519019 2 Fe 9.435699
-1.844052 -6.797096 3.395991 2 Fe 7.818811
-5.516744 4.065855 -7.399499 2 Fe 10.08555
2.249803 -0.3404388 6.265076 2 Fe 6.665484
-0.3883762 7.286786 -4.963019 2 Fe 8.824944
7.172726 5.031758 2.549596 2 Fe 9.125076
4.683822 2.882318 6.909767 2 Fe 8.831242
-6.178974 -7.539176 -3.314358 2 Fe 10.29582
-4.150599 -5.696282 3.483920 2 Fe 7.862112
-6.189047 0.7728748 5.754821 2 Fe 8.486436
6.985815 7.322089 1.417736 2 Fe 10.21883
6.770720 -1.145634 -7.715446 2 Fe 10.32876
-7.981417 -4.469953 0.8980265 2 Fe 9.191841
4.816748 -4.1604042E-02 6.466629 2 Fe 8.063503
7.619640 -7.026937 0.5804291 2 Fe 10.38141
2.100300 -6.386823 4.543928 2 Fe 8.114804
0.1263332 5.773107 6.724016 2 Fe 8.863245
-4.453365 -5.474516 -7.323260 2 Fe 10.17020
6.217241 -5.328341 -7.132025 2 Fe 10.85869
-3.926091 -3.130937 5.351020 2 Fe 7.338281
-7.360034 1.859760 3.805984 2 Fe 8.492016
-0.9715176 2.287671 7.187907 2 Fe 7.605478
6.336649 2.040701 5.231275 2 Fe 8.466629
3.381624 -2.572181 6.053063 2 Fe 7.395341
-0.5894423 7.819966 5.294663 2 Fe 9.462176
-1.801920 7.197780 7.470811 2 Fe 10.52939
5.044124 -7.383764 -5.205922 2 Fe 10.34721
-5.947049 -4.735828 5.068778 2 Fe 9.137176
4.511328 -7.063944 4.522312 2 Fe 9.523796
0.4327307 0.3248901 7.860267 2 Fe 7.878870
6.942747 -7.390433 -1.836331 2 Fe 10.30497
-0.3822765 -3.455940 5.690125 2 Fe 6.668372
-3.392900 7.887845 5.582146 2 Fe 10.24159
-6.630960 6.317757 -6.840273 2 Fe 11.43123
7.496399 -7.215134 -6.052322 2 Fe 12.03681
-6.725424 -6.295015 -6.400285 2 Fe 11.21705
-1.615331 -1.259640 5.972645 2 Fe 6.314148
-7.655243 -3.970149 -6.183663 2 Fe 10.61143
6.060921 -2.239067 5.895055 2 Fe 8.746419
-1.858018 4.616017 7.752713 2 Fe 9.212188
-0.1536970 -7.666631 -6.459486 2 Fe 10.02626
-7.839872 -4.117805 3.404133 2 Fe 9.487256
-6.775229 -6.209177 2.401999 2 Fe 9.498800
-5.976346 3.782498 5.397730 2 Fe 8.897162
-4.631301 -7.260891 1.548223 2 Fe 8.750227
-7.515050 -0.9514990 -7.023979 2 Fe 10.33042
3.721653 -5.140743 6.058883 2 Fe 8.774281
-4.159964 3.535583 7.215977 2 Fe 9.048533
3.157312 -7.545287 6.572324 2 Fe 10.49264
-0.7981253 -5.681392 -7.998118 2 Fe 9.843023
-3.993601 6.008944 7.727992 2 Fe 10.57252
1.220774 -2.355799 7.343520 2 Fe 7.808160
-6.796796 -7.845135 0.4250031 2 Fe 10.38861
-7.780450 4.125873 -6.087581 2 Fe 10.70593
-7.452511 -1.453537 5.697050 2 Fe 9.492579
-5.337067 -1.815823 6.983485 2 Fe 8.974997
-2.303368 -3.248124 7.351511 2 Fe 8.360654
-2.578868 -7.795415 -5.453993 2 Fe 9.857236
-3.807057 -5.622812 6.036881 2 Fe 9.085903
5.075589 5.900721 4.903801 2 Fe 9.199314
-5.725420 7.000625 6.164739 2 Fe 10.94501
-1.307810 6.935103 -7.305079 2 Fe 10.15727
4.096676 -6.689768 -7.534117 2 Fe 10.87652
2.379867 7.006198 7.085041 2 Fe 10.24443
-3.472685 1.131962 7.471890 2 Fe 8.316852
-7.228219 2.204756 -7.683194 2 Fe 10.77681
6.723820 7.533161 3.927430 2 Fe 10.83434
-1.342970 -5.577860 6.824609 2 Fe 8.915793
2.510989 7.569168 -5.064810 2 Fe 9.447205
1.153721 6.378202 -7.876349 2 Fe 10.20046
-4.733932 -7.967553 -6.884770 2 Fe 11.54522
1.351377 -5.728665 6.861699 2 Fe 9.040284
6.600260 1.374969 7.708001 2 Fe 10.24047
-4.784199 -7.799522 -1.154746 2 Fe 9.222502
7.581895 -6.041671 3.878418 2 Fe 10.44170
7.868075 0.1564493 5.836278 2 Fe 9.797613
-7.106173 -0.2028141 7.891699 2 Fe 10.62157
-5.412433 -7.271729 4.965142 2 Fe 10.33562
-6.312959 2.261041 7.873539 2 Fe 10.34207
6.196616 -5.872534 5.972353 2 Fe 10.41891
7.582293 5.367690 5.026971 2 Fe 10.56285
-7.806316 -6.445429 4.692375 2 Fe 11.15798
7.900679 -3.983643 5.799777 2 Fe 10.57958
-7.619666 5.326941 6.478300 2 Fe 11.33155
-6.669596 -6.266791 6.996916 2 Fe 11.52011
0.6619463 -7.983119 6.002436 2 Fe 10.00988
-7.985723 2.079329 1.146066 2 Fe 8.331198
7.129782 -1.086103 7.952168 2 Fe 10.73547
5.003306 5.400620 7.421652 2 Fe 10.45374
4.770067 7.772727 6.535039 2 Fe 11.21943
6.430090 7.901835 -4.110646 2 Fe 10.98556
7.019356 3.923831 7.090607 2 Fe 10.72122
-4.600033 -7.636315 7.341558 2 Fe 11.54868
7.985769 1.130514 3.527788 2 Fe 8.803173
5.036069 -3.724628 7.683748 2 Fe 9.913366
-2.291848 -7.661358 5.699370 2 Fe 9.819969
-7.169231 -3.643559 7.005579 2 Fe 10.66544
-2.484814 -7.589048 -7.981146 2 Fe 11.29011
7.077775 6.875544 6.967090 2 Fe 12.07925
-4.864530 -4.153414 7.886012 2 Fe 10.15400
-1.054829 -7.907109 7.894411 2 Fe 11.22305
7.855051 -3.457289 -7.431870 2 Fe 11.35286
7.996981 7.516876 -0.8642197 2 Fe 11.00918
END