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Re: POLARIZATION+CFAVERAGE
Dear Alex,
thank you for the ready answer. Below I have attached my input file.
I have just one last question about the average absorption: once I have
collected all the different xmu.dat files, which is the easier way to sum
them up? I'm using the same kmax, delta_k and delta_e in the XANES flag
but the obtained xmu.dat files are always different in the energy meshing.
In this case the average in not so straightforwad.
Maurizio
On Friday 11 October 2002 21:36, you wrote:
> Dear Maurizio,
>
> I attached few comments to your letter. Please, send me your feff.inp
> file, so it will be easier for me to debug the problem.
>
> Best wishes
> Alex Ankudinov
>
> On Tue, 8 Oct 2002, Maurizio Mattesini wrote:
> > I'd like to ask you few questions about the correct use of the
> > POLARIZATION and the CFAVERAGE cards. In particular, how should one
> > employ the POLARIZATION card in systems where more than one atom sites
> > are present? Should one calculate the XANES spectra by first running
> > feff8.20 with the CFAVERAGE card and then plug the POLARIZATION card? or
> > is it possible to
>
> The CFAVERAGE card was designed for EXAFS calculations. I.e. it assumes
> phase transferability for atoms at different sites. While this
> approximation is well justified for EXAFS region, it might fail for XANES.
> For XANES region I usually do not use CFAVERAGE card, but calculate
> absorption for inequivalent sites, and then sum them up with appropriate
> weights. I never checked whether I would get the same result with
> CFAVERAGE card.
>
> > specify the two cards at the same time in the datafile? Which is the
> > correct procedure to follow in order to get a XANES spectra that accounts
> > for the configurational average around the different atom sites and the
> > effects of the polarization?
>
> It is O'k to use XANES and POLARIZATION in the same input file,
> but as I said above the use of CFAVERAGE and XANES has never been
> seriously tested.
>
> > One last question: I tried to use the CFAVERAGE without the potential
> > index 0 in the input file but I always got the same errorr (No atoms or
> > overlap cards for unique pot 0 Cannot calculate potentials).
> > Please note that the user guide clearly says that it it not necessary to
> > have the potential index 0 when using the CFAVERAGE card (top of p.10 of
> > the manual). On the other
>
> This sound as a bug. I need feff.inp file to address this question.
>
> > hand when specifying the configurational average for all the atoms with
> > potential index 2 (i.e. CFAVERAGE 2 0 0) the calculation ends without
> > writing the xmu.dat file. I guess I'm doing something wrong, any
> > comments or suggestions will be highly appreciated!!
>
> This might be connected with the fact that CFAVERAGE was designed for
> EXAFS, and not for XANES. Did you get chi.dat file? This also sounds as
> a bug and it will be better if I use your feff.inp file.
>
> I would suggest not to use CFAVERAGE and XANES cards together, until
> it has been tested. Thus to get average absorption, I would get
> xmu.dat file for each absorption sight and average them.
>
> Alex Ankudinov
TITLE Monoclinic Cu2S (Chalcocite)
EDGE L3
* S02 estimated by overlap integrals
S02 0.0
* hole-code index
HOLE 4
* simulate the effect of core-hole screening
NOHOLE
* pot xsph fms paths genfmt ff2chi
CONTROL 1 1 1 1 1 1
PRINT 1 2 0 3
* Polarization by 15 degree
*POLARIZATION 0.0 0.96593 0.25882
* r_scf [ l_scf n_scf ca ]
SCF 5.0 0 15 0.1
* ixc [ vr vi ]
EXCHANGE 0 0 0
* Reduce Eo by 0.0 ev and add 1 ev broadening
CORRECTIONS 0.0 0.0
* kmax [ delta_k delta_e ]
XANES 6.0 0.05 0.2
* r_fms [ l_fms ]
FMS 7.0 0 2
*Average sites phabs nabs rclabs
CFAVERAGE 0 24 0
POTENTIALS
* ipot z [ label l_scmt l_fms stoichiometry ]
0 29 Cu -1 -1 0
1 16 S -1 -1 1
2 29 Cu -1 -1 2
ATOMS
0.00000 0.00000 0.00000 0 Cu1 0.00000
-2.30204 0.02733 0.18621 1 S9 2.30972
1.04924 -2.05356 0.20222 1 S2 2.31493
1.27056 1.99057 0.03862 1 S1 2.36182
2.20777 0.54548 -1.37017 0 Cu15 2.65502
-1.40718 0.00951 2.29199 0 Cu9 2.68951
-1.11345 -2.22468 -1.14334 0 Cu14 2.73792
0.95634 1.51046 2.21971 0 Cu7 2.85012
-0.59566 2.55031 -1.18525 0 Cu13 2.87466
1.05060 -1.28823 2.41051 0 Cu8 2.92812
-2.19684 0.66550 -1.97231 0 Cu22 3.02638
1.85392 -1.94898 -1.94517 0 Cu20 3.31952
3.30619 -2.03573 0.38919 0 Cu6 3.90212
-3.47423 -1.87767 0.03410 0 Cu3 3.94931
-3.37996 2.09634 0.10615 0 Cu2 3.97870
-0.96317 -1.98700 3.36614 1 S3 4.02576
-0.96317 1.99651 -3.38086 1 S3 4.04277
-0.99459 -1.99532 -3.37609 1 S4 4.04580
-0.99459 2.00483 3.37091 1 S4 4.04618
3.59445 1.96680 0.27609 0 Cu5 4.10666
0.06421 -4.11424 0.34873 0 Cu24 4.12949
2.51106 0.21391 3.35093 1 S12 4.19285
2.51106 -0.20441 -3.39607 1 S12 4.22853
-2.03290 3.96450 -0.06720 1 S8 4.45583
-2.24602 -3.89439 0.03972 1 S7 4.49582
1.84846 3.99302 -1.04107 2 Cu20 4.52160
4.54259 -0.13310 0.23152 1 S11 4.55044
1.05060 1.29773 -4.33649 2 Cu8 4.64682
-1.40718 0.00000 -4.45501 2 Cu9 4.67197
-2.31570 3.48795 2.13746 0 Cu18 4.70075
-2.27744 -3.48201 2.26560 0 Cu17 4.73752
-3.30346 -1.73982 -2.94630 0 Cu21 4.75610
0.95634 -1.50095 -4.52729 2 Cu7 4.86454
-4.64779 0.50151 1.78396 0 Cu19 5.00360
0.10793 -3.97520 -3.26233 2 Cu5 5.14360
0.39620 -3.89676 3.37157 2 Cu6 5.16810
0.39620 3.90627 -3.37543 2 Cu6 5.17778
4.62183 0.51695 2.39450 0 Cu23 5.23089
-4.32537 0.31730 -2.93132 1 S10 5.23470
3.63817 1.82776 -3.33497 2 Cu24 5.26299
0.10793 3.98471 3.48467 2 Cu5 5.29457
-2.19684 -0.65600 4.77469 2 Cu22 5.29661
3.63817 -1.81825 3.41203 2 Cu24 5.30889
-3.30346 1.74932 3.80070 2 Cu21 5.33088
2.74605 4.44105 1.54105 2 Cu7 5.44413
1.85392 1.95848 4.80183 2 Cu20 5.50729
2.65178 -4.64427 1.35024 2 Cu8 5.51582
2.43182 -3.95143 -3.02486 1 S1 5.53872
-0.91945 5.43455 1.36626 2 Cu23 5.67859
2.65315 3.88844 -3.18847 1 S2 5.68555
5.37324 0.17469 -1.87881 0 Cu12 5.69492
4.29804 -3.39169 -1.80099 2 Cu13 5.76371
-4.32537 -0.30780 3.81568 1 S10 5.77607
-4.94425 -2.02147 2.32348 0 Cu16 5.82499
1.49462 -5.39652 -1.61607 2 Cu15 5.82821
2.20777 -0.53597 5.37683 2 Cu15 5.83710
1.19132 5.73760 0.40982 1 S12 5.87428
2.65315 -3.87894 3.55853 1 S2 5.89479
2.43182 3.96094 3.72213 1 S1 5.95459
-5.67517 1.92640 0.39018 1 S5 6.00589
-3.96059 4.43630 -1.16211 0 Cu11 6.05950
-1.67085 -5.76731 -1.10744 2 Cu12 6.10573
-5.73938 -2.10347 0.18449 1 S6 6.11548
-2.27744 3.49152 -4.48140 2 Cu17 6.12049
4.66555 -3.94549 0.39462 1 S3 6.12290
-1.11345 2.23419 5.60366 2 Cu14 6.13453
-0.59566 -2.54080 5.56175 2 Cu13 6.14358
4.69697 3.94668 0.38985 1 S4 6.14734
-5.75987 -1.21098 -1.97654 0 Cu10 6.20881
-2.31570 -3.47845 -4.60954 2 Cu18 6.22173
1.19132 -6.14641 0.40982 1 S12 6.27419
4.81583 3.71731 -1.84290 2 Cu14 6.35665
4.62183 -0.50745 -4.35250 2 Cu23 6.36892
-4.19968 -4.72151 -0.98971 2 Cu10 6.39605
-1.67085 6.11670 -1.10744 2 Cu12 6.43678
-5.99895 1.51521 -1.80414 2 Cu11 6.44502
-4.22017 -3.82902 -3.15075 1 S6 6.51141
-5.01530 3.92053 1.45727 2 Cu16 6.53050
5.97983 -2.45048 1.49516 2 Cu17 6.63315
-0.91945 -6.44945 1.36626 2 Cu23 6.65638
-0.84021 5.80890 -3.21776 1 S11 6.69352
6.01808 2.46355 1.62329 2 Cu18 6.70235
5.73528 -1.97750 -2.91905 1 S8 6.73237
-4.22017 3.83853 3.59625 1 S6 6.74368
0.00000 0.00951 -6.74700 2 Cu1 6.74701
0.00000 0.00951 6.74700 2 Cu1 6.74701
-4.28438 4.02511 -3.35644 1 S5 6.76928
-4.28438 -4.01560 3.39056 1 S5 6.78063
-4.64779 -0.49200 -4.96304 2 Cu19 6.81732
6.80774 0.12359 0.41173 0 Cu4 6.82130
-0.84021 -5.79939 3.52924 1 S11 6.84064
1.49462 6.48748 -1.61607 2 Cu15 6.85076
-6.85419 -0.11409 0.43172 2 Cu4 6.86872
-0.84021 -6.07510 -3.21776 1 S11 6.92581
-4.94425 2.03098 -4.42352 2 Cu16 6.93816
1.04924 2.06306 -6.54478 1 S2 6.94199
-2.30204 -0.01783 -6.56079 1 S9 6.95296
5.94840 2.04761 -3.02596 1 S7 6.98088
-0.84021 6.08461 3.52924 1 S11 7.08406
1.27056 -1.98106 -6.70838 1 S1 7.10924
5.73528 1.98700 3.82795 1 S8 7.17599
1.27056 -1.98106 6.78562 1 S1 7.18217
1.84846 -3.98352 5.70593 2 Cu20 7.20020
5.37324 -0.16519 4.86819 2 Cu12 7.25247
-2.30204 -0.01783 6.93321 1 S9 7.30542
5.94840 -2.03811 3.72104 1 S7 7.30640
1.04924 2.06306 6.94922 1 S2 7.32454
2.74605 -4.43154 -5.20595 2 Cu7 7.36759
4.29804 3.40120 4.94601 2 Cu13 7.38271
-3.10536 5.82791 3.34903 2 Cu4 7.40431
-3.10536 -5.81841 -3.39797 2 Cu4 7.41912
3.30619 2.04524 -6.35781 2 Cu6 7.45222
-5.75987 1.22049 4.77046 2 Cu10 7.57780
-3.10536 -6.05609 3.34903 2 Cu4 7.58521
1.49462 5.40603 5.13093 2 Cu15 7.60168
2.65178 4.65377 -5.39676 2 Cu8 7.60359
3.70238 5.94200 -2.98624 2 Cu1 7.61135
3.70238 -5.94200 -2.98624 2 Cu1 7.61135
0.06421 4.12375 -6.39827 2 Cu24 7.61231
-3.10536 6.06559 -3.39797 2 Cu4 7.61452
3.59445 -1.95729 -6.47091 2 Cu5 7.65662
-0.91945 -5.42505 -5.38074 2 Cu23 7.69603
-3.37996 -2.08683 -6.64085 2 Cu2 7.73821
0.06421 7.76976 0.34873 2 Cu24 7.77785
-3.47423 1.88718 -6.71290 2 Cu3 7.79069
4.81583 -3.70781 4.90410 2 Cu14 7.80962
2.65178 7.23973 1.35024 2 Cu8 7.82744
-3.47423 1.88718 6.78110 2 Cu3 7.84952
-5.31176 -5.44049 1.99679 2 Cu19 7.86136
-6.65609 -4.19267 -0.01995 2 Cu21 7.86654
-5.99895 -1.50570 4.94286 2 Cu11 7.91748
-3.37996 -2.08683 6.85315 2 Cu2 7.92115
3.70238 -5.93249 3.76076 2 Cu1 7.94012
4.54259 0.14261 -6.51548 1 S11 7.94399
3.70238 5.95151 3.76076 2 Cu1 7.95433
-5.63418 5.63420 -0.03494 1 S10 7.96803
5.10956 5.94200 1.46877 2 Cu9 7.97322
5.10956 -5.94200 1.46877 2 Cu9 7.97322
5.89922 -5.27650 -1.01393 2 Cu22 7.97937
7.66298 -1.50570 -1.82413 2 Cu11 8.01972
-2.03290 -3.95500 6.67980 1 S8 8.02461
-2.24602 3.90390 -6.70728 1 S7 8.07915
2.74605 -7.44295 1.54105 2 Cu7 8.08165
3.30619 2.04524 7.13619 2 Cu6 8.12644
3.59445 -1.95730 7.02309 2 Cu5 8.12865
-2.03290 -3.95499 -6.81420 1 S8 8.13682
-2.24602 3.90389 6.78672 1 S7 8.14522
-3.96059 -4.42679 5.58489 2 Cu11 8.15314
7.00584 4.20218 -0.03994 2 Cu21 8.16956
1.84846 -7.89098 -1.04107 2 Cu20 8.17118
-2.03290 -7.91950 -0.06720 1 S8 8.17653
-7.64385 -2.45405 1.64328 2 Cu18 8.19458
7.92255 2.11297 0.16451 1 S6 8.20113
0.06421 4.12375 7.09573 2 Cu24 8.20724
-7.68210 2.45999 1.51515 2 Cu17 8.20743
-6.48532 -4.05482 -3.00035 2 Cu3 8.21602
-6.57959 3.85517 -3.07240 2 Cu2 8.22149
7.98676 -1.91689 0.37020 1 S5 8.22192
7.90206 1.22049 -1.99653 2 Cu10 8.24125
-1.67085 5.77681 5.63956 2 Cu12 8.24427
-5.01530 -3.91102 -5.28973 2 Cu16 8.27228
-1.11345 2.23419 -7.89034 2 Cu14 8.27580
6.01808 -2.45405 -5.12371 2 Cu18 8.27599
-2.24602 7.98961 0.03972 1 S7 8.29940
4.54259 0.14261 6.97852 1 S11 8.32798
5.97983 2.45999 -5.25184 2 Cu17 8.33017
-0.59566 -2.54080 -7.93225 2 Cu13 8.35051
-4.19968 7.16249 -0.98971 2 Cu10 8.36170
1.49462 -6.47797 5.13093 2 Cu15 8.39788
-5.63418 -6.24979 -0.03494 1 S10 8.41458
2.20777 -0.53597 -8.11717 2 Cu15 8.42912
-0.91945 6.45895 -5.38074 2 Cu23 8.45670
-6.57959 -3.84566 3.67460 2 Cu2 8.46066
-1.67085 -6.10719 5.63956 2 Cu12 8.47904
-8.28869 -0.16519 -1.85882 2 Cu12 8.49617
-3.96059 -7.44770 -1.16211 2 Cu11 8.51499
-6.48532 4.06433 3.74665 2 Cu3 8.52147
-7.71353 -2.03810 -3.00597 1 S7 8.52574
-4.19968 4.73102 5.75729 2 Cu10 8.55372
0.10793 7.90880 -3.26233 2 Cu5 8.55591
-5.31176 6.44351 1.99679 2 Cu19 8.58607
1.19132 -5.72809 -6.33718 1 S12 8.62497
7.08235 -3.84566 -3.09239 2 Cu2 8.63201
0.10793 -7.89929 3.48467 2 Cu5 8.63443
-7.92665 1.98701 -2.89906 1 S8 8.67090
0.39620 -7.97773 -3.37543 2 Cu6 8.67148
0.39620 7.98724 3.37157 2 Cu6 8.67873
-5.67517 -1.91689 -6.35682 1 S5 8.73448
7.17661 4.06433 -3.02034 2 Cu3 8.78322
-7.71353 2.04761 3.74103 1 S7 8.81399
4.66555 3.95500 -6.35238 1 S3 8.81828
4.69697 -3.93717 -6.35715 1 S4 8.83041
2.43182 7.93257 -3.02486 1 S1 8.83115
7.08235 3.85517 3.65461 2 Cu2 8.85314
1.19132 6.15591 -6.33718 1 S12 8.91483
5.89922 6.60750 -1.01393 2 Cu22 8.91560
1.84846 -3.98352 -7.78807 2 Cu20 8.94087
-2.31570 -8.39605 2.13746 2 Cu18 8.96799
-5.73938 2.11298 -6.56251 1 S6 8.97060
-5.31176 5.45000 -4.75021 2 Cu19 8.97117
-2.27744 8.40199 2.26560 2 Cu17 8.99517
6.00442 -5.91467 -3.17245 1 S9 9.00560
2.65315 -7.99555 -3.18847 1 S2 9.00746
-2.19684 -0.65600 -8.71931 2 Cu22 9.01569
-7.92665 -1.97750 3.84794 1 S8 9.03045
6.00442 5.96933 -3.17245 1 S9 9.04160
7.17661 -4.05482 3.72666 2 Cu3 9.04618
2.43182 -7.92306 3.72213 1 S1 9.08532
1.85392 1.95848 -8.69217 2 Cu20 9.10091
-9.11934 0.14261 0.25151 1 S11 9.12392
0.95634 -1.50095 8.96671 2 Cu7 9.14163
-1.40718 0.00000 9.03899 2 Cu9 9.14787
2.65315 8.00506 3.55853 1 S2 9.15333
6.00442 5.92417 3.57455 1 S9 9.16113
6.00442 -5.95983 3.57455 1 S9 9.18422
9.01414 -0.49200 1.76397 2 Cu19 9.19828
4.66555 7.93851 0.39462 1 S3 9.21646
4.69697 -7.93732 0.38985 1 S4 9.23118
7.66298 1.51521 4.92287 2 Cu11 9.23319
8.71768 2.03097 2.30349 2 Cu16 9.24277
1.19132 -5.72809 7.15683 1 S12 9.24394
-5.73938 2.11298 6.93149 1 S6 9.24396
7.90206 -1.21098 4.75047 2 Cu10 9.29925
6.80774 -0.11409 -6.33527 2 Cu4 9.30022
1.05060 1.29773 9.15752 2 Cu8 9.30849
-5.67517 -1.91689 7.13719 1 S5 9.31780
-6.85419 0.12359 -6.31528 2 Cu4 9.32084
-9.04010 -0.50745 2.41448 2 Cu23 9.37073
4.66555 3.95499 7.14162 1 S3 9.40277
2.65178 -7.23023 -5.39676 2 Cu8 9.40389
4.69697 -3.93717 7.13685 1 S4 9.40731
-0.59566 -9.33369 -1.18525 2 Cu13 9.42748
5.10956 -5.93249 -5.27823 2 Cu9 9.44255
-7.76271 5.28601 -0.99395 2 Cu22 9.44402
5.10956 5.95151 -5.27823 2 Cu9 9.45451
2.74605 7.45246 -5.20595 2 Cu7 9.49641
1.19132 6.15591 7.15683 1 S12 9.51497
-7.64385 2.46355 -5.10372 2 Cu18 9.51554
-5.01530 -7.96347 1.45727 2 Cu16 9.52332
-4.28438 -7.85889 -3.35644 1 S5 9.55948
-4.28438 7.86840 3.39056 1 S5 9.57933
8.64664 -3.91103 1.43728 2 Cu16 9.59824
-5.31176 -6.43400 -4.75021 2 Cu19 9.60081
-7.68210 -2.45048 -5.23185 2 Cu17 9.61207
-4.22017 8.05498 -3.15075 1 S6 9.62391
-8.28869 0.17470 4.88818 2 Cu12 9.62431
4.81583 -8.16669 -1.84290 2 Cu14 9.65833
4.29804 8.49231 -1.80099 2 Cu13 9.68690
2.65178 4.65377 8.09724 2 Cu8 9.70850
-4.64779 -0.49200 8.53096 2 Cu19 9.72735
-8.84610 -3.70781 -1.82292 2 Cu14 9.76342
-4.22017 -8.04547 3.59625 1 S6 9.77100
5.89922 5.28600 5.73307 2 Cu22 9.77807
-2.27744 -8.39248 -4.48140 2 Cu17 9.78281
-1.11345 9.65932 -1.14334 2 Cu14 9.79027
2.74605 -4.43154 8.28804 2 Cu7 9.79138
9.33656 -0.30780 -2.95130 1 S10 9.79675
-8.96496 -3.93717 0.40984 1 S4 9.79999
8.02775 -5.62470 -0.05493 1 S10 9.80230
-0.91945 -5.42505 8.11326 2 Cu23 9.80314
-2.31570 -3.47845 8.88446 2 Cu18 9.81813
-8.99638 3.95500 0.41461 1 S3 9.83610
-2.31570 8.40555 -4.60954 2 Cu18 9.86223
6.80774 -0.11409 7.15873 2 Cu4 9.87956
1.04924 9.83045 0.20222 1 S2 9.88835
-3.96059 -4.42679 -7.90911 2 Cu11 9.89125
-1.67085 5.77681 -7.85444 2 Cu12 9.89219
1.84846 7.90048 5.70593 2 Cu20 9.91928
-6.85419 0.12359 7.17872 2 Cu4 9.92619
-2.27744 3.49152 9.01260 2 Cu17 9.92998
1.27056 -9.89343 0.03862 1 S1 9.97476
8.71768 -2.02147 -4.44351 2 Cu16 9.99145
-4.19968 4.73102 -7.73671 2 Cu10 9.99383
END