[Ifeffit] 1. Re xanes feff8 sulfur

joshua jason kas hebhop at u.washington.edu
Wed Oct 17 12:38:35 CDT 2007


Hi Eckhard,
Try the attatched feff.inp files (gypsum.inp and pyrite.inp).
I find that these produce different spectra with edges at
 	~2468.5 - gypsum
 	~2469.0 - pyrite

If you use do not get the same results, then there is something wrong with 
the code and we will have some debugging to do.

Also, if there are multiple sulfur sites in the material which have 
different local structure, you will
need to do a configurational average by running with each site as the 
absorbing atom and averaging the signals.
Cheers,
Josh

P.S.
I am also sending the result (gypsum.dat and pyrite.dat) so that you can 
compare.


On Tue, 16 Oct 2007, ifeffit-request at millenia.cars.aps.anl.gov wrote:

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> Today's Topics:
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>   1. Re xanes feff8 sulfur (Kelly, Shelly D.)
>   2. Re: Re xanes feff8 sulfur (s440697 at stud.uni-goettingen.de)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Mon, 15 Oct 2007 15:18:14 -0500
> From: "Kelly, Shelly D." <SKelly at anl.gov>
> Subject: [Ifeffit] Re xanes feff8 sulfur
> To: "XAFS Analysis using Ifeffit" <ifeffit at millenia.cars.aps.anl.gov>
> Cc: "John J. Rehr" <jjr at leonardo.phys.washington.edu>,	John Katsoudas
> 	<katsoudas at agni.phys.iit.edu>
> Message-ID:
> 	<0BC5625B1BD9494886EBA2F3CF10E957012C1C90 at BIOPOST.bio.anl.gov>
> Content-Type: text/plain; charset="us-ascii"
>
> Hi Eckard,
>
>
>
> I realize that you have posted a message every month for about 3 months
> in a row without any reply:  Shame on us... I will try to answer some of
> your questions and maybe that will help to get some discussion going.
> The energy scale in feff8 is NOT defined as you would expect it to be
> for determining the absolute energy of an edge.  The energy scale in
> FEFF8 is related to the difference between the energy level of the
> intersist (potential level inbetween the muffin tins that represent
> atoms) and the threshold energy level for the excitation of the
> electron.
>
>
>
> I realize that this doesn't solve your problem, but hopefully it will
> spark some discussion.
>
>
>
> Cheers,
>
> Shelly
>
>
>
>
> Mon Aug 13 06:00:19 CDT 2007
> Does anybody know a person, who has experience respective the topics
> xanes+feff8 and sulfur K-Edges?
> I would be very thankful for an answer :-)
>
> sincerely yours,
> Eckhard Bosman
>
>
>
>
> Tue Jul 10 10:07:38 CDT 2007
>
> Hello,
>
> i have problems with feff-xanes calculations related to pyrite. I try to
> get the k-edge of sulfur (as absorber) in FeS2. I get the edge at ~2472
> eV
> and i think this is wrong because i get the same energy with gypsum and
> i
> think there should be an energyshift related to 2472 eV. My proceeding
> is
> as follows:
>
> calculate the atomic positions with the asymetric unit from the
> http://rruff.geo.arizona.edu/AMS/amcsd.php database (Pyrite spacegroup
> Pa3) respectively
> http://rruff.geo.arizona.edu/AMS/xtal_data/CIFfiles/00596.cif
> with "powdercell 2.4"
>
> feffrun with the feff.inp-file like in the attachment
> (thanks to Josh Kas for his feff-hints)
>
> I started the feff-run on the one hand with 12 atoms (unitcell) and on
> the
> other hand with 22 atoms (14x Fe and 8x S in the cube)
>
> After this i plotted from xmu.dat the absorbtion mu (column 4) as a
> function of the energy (column 1). The result is in the attachment too.
>
> I don't know why i get everytime the Sulfur-k-edge at the same position
> (for pyrite or gypsum) respectively without energyshift related to 2472
> eV.
>
> many thanks for your help :-)
> Ciao,
> Eckhard
>
>
>
> Fri Jun 15 08:48:21 CDT 2007
>
> Hallo @all,
>
> (first at all, sorry for my bad english)
>
> i'm a student working on my diploma thesis (nexafs/xanes) and my job is
> to
> simulate with FEFF 8.4 spectra, for example absorption as a function of
> energy (mu_(E)). I'm a newbie in this topic and i tried to get the
> k-edge
> of Sulfur for the substance gypsum (CaSO4 * 2(H2O)) and pyrite (FeS2).
> I'm
> interested in the XANES-range of the spectra not the EXAFS. I get
> everytime my peaks at ~2472 eV for Sulfur as absorber whatever substance
> i
> use (gypsum, pyrite,...). There are no differences with the peak
> position
> on the energy-scale or shifts. I'm really confused :-( I think, there
> should be differences in the spectra... I send you two feff.inp files
> from
> my feff-runs. My source is the mineralogy database
> (http://rruff.geo.arizona.edu/AMS/amcsd.php) where i get the data for
> the
> unitcell. Then i put the data in the XtalDraw program to get the
> positions
> of the Atoms in Angstrom, by the way i get i nice 3D-View of the
> unitcell
> :-). Then i put the values of the positions into feff...
> I simulated pyrite with 12 atoms and gypsum with 48.
> I'm appreciative for every help :-)
>
> ciao,
> Eckhard
>
>
>
> -------------- next part --------------
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> URL: http://millenia.cars.aps.anl.gov/pipermail/ifeffit/attachments/20071015/d1d34403/attachment-0001.html
>
> ------------------------------
>
> Message: 2
> Date: Tue, 16 Oct 2007 11:17:11 +0200 (CEST)
> From: s440697 at stud.uni-goettingen.de
> Subject: Re: [Ifeffit] Re xanes feff8 sulfur
> To: "XAFS Analysis using Ifeffit" <ifeffit at millenia.cars.aps.anl.gov>
> Message-ID:
> 	<45622.134.76.41.165.1192526231.squirrel at webmail.stud.uni-goettingen.de>
>
> Content-Type: text/plain;charset=iso-8859-1
>
> Hi Shelly,
>
> this is no problem with the late answer. Thanks for your hint. I will talk
> about this with my boss for further proceeding.
>
> cheers,
> Eckhard
>
>
>> Hi Eckard,
>>
>>
>>
>> I realize that you have posted a message every month for about 3 months
>> in a row without any reply:  Shame on us... I will try to answer some of
>> your questions and maybe that will help to get some discussion going.
>> The energy scale in feff8 is NOT defined as you would expect it to be
>> for determining the absolute energy of an edge.  The energy scale in
>> FEFF8 is related to the difference between the energy level of the
>> intersist (potential level inbetween the muffin tins that represent
>> atoms) and the threshold energy level for the excitation of the
>> electron.
>>
>>
>>
>> I realize that this doesn't solve your problem, but hopefully it will
>> spark some discussion.
>>
>>
>>
>> Cheers,
>>
>> Shelly
>>
>>
>>
>>
>> Mon Aug 13 06:00:19 CDT 2007
>> Does anybody know a person, who has experience respective the topics
>> xanes+feff8 and sulfur K-Edges?
>> I would be very thankful for an answer :-)
>>
>> sincerely yours,
>> Eckhard Bosman
>>
>>
>>
>>
>> Tue Jul 10 10:07:38 CDT 2007
>>
>> Hello,
>>
>> i have problems with feff-xanes calculations related to pyrite. I try to
>> get the k-edge of sulfur (as absorber) in FeS2. I get the edge at ~2472
>> eV
>> and i think this is wrong because i get the same energy with gypsum and
>> i
>> think there should be an energyshift related to 2472 eV. My proceeding
>> is
>> as follows:
>>
>> calculate the atomic positions with the asymetric unit from the
>> http://rruff.geo.arizona.edu/AMS/amcsd.php database (Pyrite spacegroup
>> Pa3) respectively
>> http://rruff.geo.arizona.edu/AMS/xtal_data/CIFfiles/00596.cif
>> with "powdercell 2.4"
>>
>> feffrun with the feff.inp-file like in the attachment
>> (thanks to Josh Kas for his feff-hints)
>>
>> I started the feff-run on the one hand with 12 atoms (unitcell) and on
>> the
>> other hand with 22 atoms (14x Fe and 8x S in the cube)
>>
>> After this i plotted from xmu.dat the absorbtion mu (column 4) as a
>> function of the energy (column 1). The result is in the attachment too.
>>
>> I don't know why i get everytime the Sulfur-k-edge at the same position
>> (for pyrite or gypsum) respectively without energyshift related to 2472
>> eV.
>>
>> many thanks for your help :-)
>> Ciao,
>> Eckhard
>>
>>
>>
>> Fri Jun 15 08:48:21 CDT 2007
>>
>> Hallo @all,
>>
>> (first at all, sorry for my bad english)
>>
>> i'm a student working on my diploma thesis (nexafs/xanes) and my job is
>> to
>> simulate with FEFF 8.4 spectra, for example absorption as a function of
>> energy (mu_(E)). I'm a newbie in this topic and i tried to get the
>> k-edge
>> of Sulfur for the substance gypsum (CaSO4 * 2(H2O)) and pyrite (FeS2).
>> I'm
>> interested in the XANES-range of the spectra not the EXAFS. I get
>> everytime my peaks at ~2472 eV for Sulfur as absorber whatever substance
>> i
>> use (gypsum, pyrite,...). There are no differences with the peak
>> position
>> on the energy-scale or shifts. I'm really confused :-( I think, there
>> should be differences in the spectra... I send you two feff.inp files
>> from
>> my feff-runs. My source is the mineralogy database
>> (http://rruff.geo.arizona.edu/AMS/amcsd.php) where i get the data for
>> the
>> unitcell. Then i put the data in the XtalDraw program to get the
>> positions
>> of the Atoms in Angstrom, by the way i get i nice 3D-View of the
>> unitcell
>> :-). Then i put the values of the positions into feff...
>> I simulated pyrite with 12 atoms and gypsum with 48.
>> I'm appreciative for every help :-)
>>
>> ciao,
>> Eckhard
>>
>>
>>
>> _______________________________________________
>> Ifeffit mailing list
>> Ifeffit at millenia.cars.aps.anl.gov
>> http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit
>>
>
>
> ---------------------------------
> Eckhard Bosman
> e.bosman at stud.uni-goettingen.de
> +49 (0)551-39-14441
> Raum: E0.104
> Institut f?r R?ntgenphysik
> Friedrich-Hund-Platz 1
> 37077 G?ttingen
> Germany
>
>
>
> ------------------------------
>
> _______________________________________________
> Ifeffit mailing list
> Ifeffit at millenia.cars.aps.anl.gov
> http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit
>
>
> End of Ifeffit Digest, Vol 56, Issue 11
> ***************************************
>
-------------- next part --------------
# Molecular FeS2 (Pyrite)                                        Feff 8.20   
# POT  SCF  30  5.0000   1, core-hole, AFOLP (folp(0)= 1.150)
# Abs   Z=16 Rmt= 1.228 Rnm= 1.397 K  shell
# Pot 1 Z=16 Rmt= 1.275 Rnm= 1.480
# Pot 2 Z=26 Rmt= 1.325 Rnm= 1.520
# Gam_ch=5.057E-01 H-L exch
# Mu=-7.113E+00 kf=1.881E+00 Vint=-1.261E+01 Rs_int= 1.928
# FMS rfms= 5.0000
# PATH  Rmax=-1.000,  Keep_limit= 0.00, Heap_limit 0.00  Pwcrit= 2.50%
#  S02=1.000                                        Global_sig2= 0.00000
#  Curved wave amplitude ratio filter   4.000%
#     file         sig2 tot  cw amp ratio   deg  nlegs   reff  inp sig2
#     0/   0 paths used
#  xsedge+ 50, used to normalize mu           1.0122E-03
#  -----------------------------------------------------------------------
#  omega    e    k    mu    mu0     chi     @#
    2464.372    -11.723  -1.100  2.52191E-02  1.82413E-02  6.97784E-03
    2465.172    -10.923  -1.000  3.17318E-02  2.22312E-02  9.50064E-03
    2465.896    -10.199  -0.900  4.09134E-02  2.76704E-02  1.32430E-02
    2466.544     -9.552  -0.800  5.42983E-02  3.53352E-02  1.89631E-02
    2467.116     -8.980  -0.700  7.45962E-02  4.65810E-02  2.80152E-02
    2467.611     -8.485  -0.600  1.06857E-01  6.39198E-02  4.29376E-02
    2468.030     -8.066  -0.500  1.61055E-01  9.23160E-02  6.87386E-02
    2468.373     -7.723  -0.400  2.57706E-01  1.42063E-01  1.15643E-01
    2468.640     -7.456  -0.300  4.35926E-01  2.33030E-01  2.02896E-01
    2468.682     -7.413  -0.281  4.83987E-01  2.57519E-01  2.26469E-01
    2468.982     -7.113   0.000  1.13763E+00  5.86606E-01  5.51025E-01
    2469.282     -6.813   0.281  1.81950E+00  9.09186E-01  9.10314E-01
    2469.582     -6.513   0.397  2.00315E+00  1.00973E+00  9.93419E-01
    2469.882     -6.213   0.486  2.00284E+00  1.04217E+00  9.60669E-01
    2470.182     -5.913   0.561  2.01607E+00  1.05257E+00  9.63506E-01
    2470.482     -5.613   0.627  2.02467E+00  1.05397E+00  9.70697E-01
    2470.782     -5.313   0.687  1.95345E+00  1.05110E+00  9.02341E-01
    2471.082     -5.013   0.742  1.79694E+00  1.04616E+00  7.50786E-01
    2471.126     -4.970   0.750  1.77021E+00  1.04536E+00  7.24847E-01
    2471.421     -4.675   0.800  1.58095E+00  1.03935E+00  5.41597E-01
    2471.735     -4.360   0.850  1.39624E+00  1.03251E+00  3.63731E-01
    2472.069     -4.027   0.900  1.23949E+00  1.02504E+00  2.14455E-01
    2472.421     -3.675   0.950  1.11760E+00  1.01728E+00  1.00323E-01
    2472.792     -3.303   1.000  1.02781E+00  1.00925E+00  1.85579E-02
    2473.183     -2.913   1.050  9.64405E-01  1.00126E+00 -3.68559E-02
    2473.593     -2.503   1.100  9.21217E-01  9.93378E-01 -7.21603E-02
    2474.021     -2.074   1.150  8.92864E-01  9.85569E-01 -9.27043E-02
    2474.469     -1.627   1.200  8.75425E-01  9.78086E-01 -1.02662E-01
    2474.936     -1.160   1.250  8.65969E-01  9.70976E-01 -1.05007E-01
    2475.421     -0.674   1.300  8.62593E-01  9.64080E-01 -1.01486E-01
    2475.926     -0.169   1.350  8.65241E-01  9.57677E-01 -9.24354E-02
    2476.450      0.354   1.400  8.75360E-01  9.51658E-01 -7.62986E-02
    2476.993      0.897   1.450  8.97142E-01  9.46069E-01 -4.89266E-02
    2477.555      1.459   1.500  9.36701E-01  9.40940E-01 -4.23876E-03
    2478.136      2.040   1.550  9.97134E-01  9.36271E-01  6.08627E-02
    2478.736      2.640   1.600  1.07101E+00  9.32079E-01  1.38928E-01
    2479.355      3.260   1.650  1.13764E+00  9.28349E-01  2.09294E-01
    2479.993      3.898   1.700  1.17234E+00  9.25084E-01  2.47258E-01
    2480.651      4.555   1.750  1.16384E+00  9.22295E-01  2.41547E-01
    2481.327      5.231   1.800  1.12108E+00  9.19963E-01  2.01114E-01
    2482.022      5.927   1.850  1.06361E+00  9.18087E-01  1.45526E-01
    2482.737      6.641   1.900  1.00935E+00  9.16656E-01  9.26911E-02
    2483.470      7.374   1.950  9.68543E-01  9.15655E-01  5.28879E-02
    2484.222      8.127   2.000  9.43962E-01  9.15073E-01  2.88892E-02
    2484.994      8.898   2.050  9.33323E-01  9.14904E-01  1.84196E-02
    2485.785      9.689   2.100  9.31889E-01  9.15124E-01  1.67650E-02
    2486.594     10.498   2.150  9.35836E-01  9.15728E-01  2.01089E-02
    2487.423     11.327   2.200  9.45176E-01  9.16689E-01  2.84869E-02
    2488.271     12.175   2.250  9.60705E-01  9.18002E-01  4.27025E-02
    2489.137     13.042   2.300  9.75041E-01  9.19630E-01  5.54106E-02
    2490.023     13.927   2.350  9.78403E-01  9.21577E-01  5.68268E-02
    2490.928     14.832   2.400  9.74626E-01  9.23794E-01  5.08315E-02
    2491.852     15.756   2.450  9.64808E-01  9.26285E-01  3.85227E-02
    2492.795     16.699   2.500  9.50462E-01  9.29012E-01  2.14503E-02
    2493.757     17.661   2.550  9.33783E-01  9.31967E-01  1.81597E-03
    2494.738     18.642   2.600  9.17183E-01  9.35102E-01 -1.79192E-02
    2495.738     19.642   2.650  9.02960E-01  9.38419E-01 -3.54586E-02
    2496.757     20.662   2.700  8.92249E-01  9.41869E-01 -4.96206E-02
    2497.795     21.700   2.750  8.85434E-01  9.45435E-01 -6.00016E-02
    2498.853     22.757   2.800  8.82056E-01  9.49097E-01 -6.70411E-02
    2499.929     23.833   2.850  8.81375E-01  9.52808E-01 -7.14331E-02
    2501.024     24.929   2.900  8.82763E-01  9.56567E-01 -7.38040E-02
    2502.139     26.043   2.950  8.86516E-01  9.60318E-01 -7.38016E-02
    2503.272     27.177   3.000  8.93391E-01  9.64049E-01 -7.06582E-02
    2504.425     28.329   3.050  9.04609E-01  9.67733E-01 -6.31242E-02
    2505.596     29.501   3.100  9.20415E-01  9.71331E-01 -5.09161E-02
    2506.787     30.691   3.150  9.40807E-01  9.74823E-01 -3.40165E-02
    2507.997     31.901   3.200  9.64335E-01  9.78181E-01 -1.38454E-02
    2509.225     33.130   3.250  9.88913E-01  9.81374E-01  7.53829E-03
    2510.473     34.378   3.300  1.01179E+00  9.84385E-01  2.74006E-02
    2511.740     35.644   3.350  1.03034E+00  9.87202E-01  4.31403E-02
    2513.026     36.930   3.400  1.04267E+00  9.89749E-01  5.29250E-02
    2514.331     38.235   3.450  1.04832E+00  9.92093E-01  5.62289E-02
    2515.655     39.559   3.500  1.04800E+00  9.94137E-01  5.38675E-02
    2516.998     40.902   3.550  1.04321E+00  9.95882E-01  4.73287E-02
    2518.360     42.264   3.600  1.03579E+00  9.97425E-01  3.83686E-02
    2519.741     43.645   3.650  1.02722E+00  9.98569E-01  2.86513E-02
    2521.141     45.046   3.700  1.01856E+00  9.99414E-01  1.91417E-02
    2522.560     46.465   3.750  1.01009E+00  9.99961E-01  1.01299E-02
    2523.999     47.903   3.800  1.00152E+00  1.00021E+00  1.31251E-03
    2525.456     49.360   3.850  9.92266E-01  1.00016E+00 -7.89018E-03
    2526.932     50.837   3.900  9.81941E-01  9.99707E-01 -1.77660E-02
    2528.428     52.332   3.950  9.70869E-01  9.98959E-01 -2.80902E-02
    2529.942     53.847   4.000  9.59868E-01  9.97913E-01 -3.80450E-02
    2531.476     55.380   4.050  9.50074E-01  9.96568E-01 -4.64946E-02
    2533.028     56.933   4.100  9.42485E-01  9.94926E-01 -5.24410E-02
    2534.600     58.504   4.150  9.37822E-01  9.93084E-01 -5.52623E-02
    2536.191     60.095   4.200  9.36037E-01  9.90944E-01 -5.49070E-02
    2537.800     61.705   4.250  9.36863E-01  9.88605E-01 -5.17423E-02
    2539.429     63.333   4.300  9.39654E-01  9.85988E-01 -4.63341E-02
    2541.077     64.981   4.350  9.43944E-01  9.83202E-01 -3.92577E-02
    2542.744     66.648   4.400  9.49377E-01  9.80237E-01 -3.08602E-02
    2544.430     68.334   4.450  9.55918E-01  9.77122E-01 -2.12040E-02
    2546.135     70.039   4.500  9.63693E-01  9.73868E-01 -1.01748E-02
    2547.859     71.763   4.550  9.72836E-01  9.70514E-01  2.32204E-03
    2549.602     73.506   4.600  9.83176E-01  9.67061E-01  1.61154E-02
    2551.364     75.268   4.650  9.94106E-01  9.63537E-01  3.05694E-02
    2553.145     77.049   4.700  1.00442E+00  9.59963E-01  4.44615E-02
    2554.945     78.850   4.750  1.01238E+00  9.56358E-01  5.60178E-02
    2556.765     80.669   4.800  1.01606E+00  9.52743E-01  6.33195E-02
-------------- next part --------------
# Molecular CaSO4*2(H2O)                                         Feff 8.20   
# POT  SCF  30  5.0000   1, core-hole, AFOLP (folp(0)= 1.150)
# Abs   Z=16 Rmt= 0.977 Rnm= 1.160 K  shell
# Pot 1 Z= 8 Rmt= 0.846 Rnm= 1.040
# Pot 2 Z= 1 Rmt= 0.627 Rnm= 0.759
# Pot 3 Z=16 Rmt= 1.032 Rnm= 1.277
# Pot 4 Z=20 Rmt= 1.587 Rnm= 1.786
# Gam_ch=5.057E-01 H-L exch
# Mu=-5.879E+00 kf=2.306E+00 Vint=-1.537E+01 Rs_int= 1.573
# FMS rfms= 5.0000
# PATH  Rmax=-1.000,  Keep_limit= 0.00, Heap_limit 0.00  Pwcrit= 2.50%
#  S02=1.000                                        Global_sig2= 0.00000
#  Curved wave amplitude ratio filter   4.000%
#     file         sig2 tot  cw amp ratio   deg  nlegs   reff  inp sig2
#     0/   0 paths used
#  xsedge+ 50, used to normalize mu           9.0690E-04
#  -----------------------------------------------------------------------
#  omega    e    k    mu    mu0     chi     @#
    2463.874    -10.489  -1.100  4.28428E-02  2.19389E-02  2.09040E-02
    2464.675     -9.689  -1.000  5.40310E-02  2.69467E-02  2.70843E-02
    2465.398     -8.965  -0.900  6.96093E-02  3.38073E-02  3.58020E-02
    2466.046     -8.318  -0.800  9.20458E-02  4.35200E-02  4.85258E-02
    2466.618     -7.746  -0.700  1.25746E-01  5.78312E-02  6.79152E-02
    2467.113     -7.251  -0.600  1.79092E-01  7.99803E-02  9.91116E-02
    2467.532     -6.832  -0.500  2.69131E-01  1.16374E-01  1.52758E-01
    2467.875     -6.489  -0.400  4.32246E-01  1.80302E-01  2.51944E-01
    2468.142     -6.222  -0.300  7.40475E-01  2.97431E-01  4.43044E-01
    2468.185     -6.179  -0.281  8.24735E-01  3.28988E-01  4.95747E-01
    2468.485     -5.879   0.000  1.96618E+00  7.53214E-01  1.21297E+00
    2468.785     -5.579   0.281  2.97191E+00  1.16808E+00  1.80383E+00
    2469.085     -5.279   0.397  3.03741E+00  1.29524E+00  1.74217E+00
    2469.385     -4.979   0.486  2.82852E+00  1.33408E+00  1.49444E+00
    2469.685     -4.679   0.561  2.61772E+00  1.34419E+00  1.27352E+00
    2469.985     -4.379   0.627  2.51113E+00  1.34262E+00  1.16850E+00
    2470.285     -4.079   0.687  2.55870E+00  1.33542E+00  1.22328E+00
    2470.585     -3.779   0.742  2.79147E+00  1.32549E+00  1.46598E+00
    2470.628     -3.736   0.750  2.84035E+00  1.32391E+00  1.51644E+00
    2470.923     -3.441   0.800  3.24094E+00  1.31254E+00  1.92840E+00
    2471.237     -3.127   0.850  3.57217E+00  1.29973E+00  2.27244E+00
    2471.571     -2.793   0.900  3.43283E+00  1.28606E+00  2.14678E+00
    2471.923     -2.441   0.950  2.90176E+00  1.27162E+00  1.63014E+00
    2472.294     -2.069   1.000  2.42206E+00  1.25678E+00  1.16528E+00
    2472.685     -1.679   1.050  2.17872E+00  1.24166E+00  9.37068E-01
    2473.095     -1.269   1.100  2.17920E+00  1.22646E+00  9.52738E-01
    2473.523     -0.841   1.150  2.42998E+00  1.21126E+00  1.21872E+00
    2473.971     -0.393   1.200  2.95126E+00  1.19634E+00  1.75491E+00
    2474.438      0.074   1.250  3.58560E+00  1.18154E+00  2.40406E+00
    2474.923      0.560   1.300  3.78072E+00  1.16711E+00  2.61361E+00
    2475.428      1.064   1.350  3.35505E+00  1.15298E+00  2.20207E+00
    2475.952      1.588   1.400  2.81160E+00  1.13941E+00  1.67219E+00
    2476.495      2.131   1.450  2.37964E+00  1.12619E+00  1.25345E+00
    2477.057      2.693   1.500  1.99820E+00  1.11346E+00  8.84741E-01
    2477.638      3.274   1.550  1.68907E+00  1.10124E+00  5.87822E-01
    2478.238      3.874   1.600  1.49095E+00  1.08955E+00  4.01403E-01
    2478.857      4.493   1.650  1.36868E+00  1.07832E+00  2.90356E-01
    2479.495      5.132   1.700  1.28410E+00  1.06769E+00  2.16413E-01
    2480.153      5.789   1.750  1.21967E+00  1.05759E+00  1.62086E-01
    2480.829      6.465   1.800  1.17370E+00  1.04804E+00  1.25660E-01
    2481.524      7.160   1.850  1.14920E+00  1.03902E+00  1.10179E-01
    2482.239      7.875   1.900  1.14727E+00  1.03055E+00  1.16721E-01
    2482.972      8.608   1.950  1.16545E+00  1.02260E+00  1.42849E-01
    2483.724      9.361   2.000  1.19523E+00  1.01517E+00  1.80060E-01
    2484.496     10.132   2.050  1.22048E+00  1.00827E+00  2.12204E-01
    2485.287     10.923   2.100  1.22423E+00  1.00187E+00  2.22358E-01
    2486.096     11.732   2.150  1.19950E+00  9.95983E-01  2.03519E-01
    2486.925     12.561   2.200  1.15261E+00  9.90573E-01  1.62038E-01
    2487.773     13.409   2.250  1.09424E+00  9.85657E-01  1.08584E-01
    2488.639     14.276   2.300  1.03066E+00  9.81206E-01  4.94512E-02
    2489.525     15.161   2.350  9.63775E-01  9.77221E-01 -1.34464E-02
    2490.430     16.066   2.400  8.93528E-01  9.73684E-01 -8.01560E-02
    2491.354     16.990   2.450  8.24135E-01  9.70596E-01 -1.46461E-01
    2492.297     17.933   2.500  7.64916E-01  9.67939E-01 -2.03023E-01
    2493.259     18.895   2.550  7.21622E-01  9.65702E-01 -2.44080E-01
    2494.240     19.876   2.600  6.94976E-01  9.63888E-01 -2.68913E-01
    2495.240     20.876   2.650  6.82645E-01  9.62465E-01 -2.79820E-01
    2496.259     21.896   2.700  6.84618E-01  9.61434E-01 -2.76816E-01
    2497.298     22.934   2.750  7.00757E-01  9.60797E-01 -2.60040E-01
    2498.355     23.991   2.800  7.16884E-01  9.60521E-01 -2.43637E-01
    2499.431     25.067   2.850  7.32390E-01  9.60609E-01 -2.28219E-01
    2500.526     26.163   2.900  7.47393E-01  9.61037E-01 -2.13645E-01
    2501.641     27.277   2.950  7.62430E-01  9.61809E-01 -1.99379E-01
    2502.774     28.411   3.000  7.78125E-01  9.62912E-01 -1.84787E-01
    2503.927     29.563   3.050  7.94419E-01  9.64327E-01 -1.69908E-01
    2505.098     30.735   3.100  8.11385E-01  9.66053E-01 -1.54668E-01
    2506.289     31.925   3.150  8.28393E-01  9.68058E-01 -1.39665E-01
    2507.499     33.135   3.200  8.44714E-01  9.70354E-01 -1.25640E-01
    2508.727     34.364   3.250  8.59875E-01  9.72908E-01 -1.13033E-01
    2509.975     35.611   3.300  8.73388E-01  9.75721E-01 -1.02333E-01
    2511.242     36.878   3.350  8.85259E-01  9.78771E-01 -9.35118E-02
    2512.528     38.164   3.400  8.95707E-01  9.82035E-01 -8.63283E-02
    2513.833     39.469   3.450  9.04998E-01  9.85516E-01 -8.05180E-02
    2515.157     40.793   3.500  9.13644E-01  9.89191E-01 -7.55471E-02
    2516.500     42.136   3.550  9.22187E-01  9.93037E-01 -7.08505E-02
    2517.862     43.498   3.600  9.31114E-01  9.97046E-01 -6.59318E-02
    2519.243     44.879   3.650  9.40880E-01  1.00119E+00 -6.03133E-02
    2520.643     46.279   3.700  9.51695E-01  1.00546E+00 -5.37641E-02
    2522.062     47.699   3.750  9.63592E-01  1.00984E+00 -4.62509E-02
    2523.501     49.137   3.800  9.76462E-01  1.01430E+00 -3.78393E-02
    2524.958     50.594   3.850  9.90119E-01  1.01882E+00 -2.87027E-02
    2526.434     52.071   3.900  1.00440E+00  1.02338E+00 -1.89832E-02
    2527.930     53.566   3.950  1.01934E+00  1.02798E+00 -8.63880E-03
    2529.444     55.080   4.000  1.03502E+00  1.03257E+00  2.44705E-03
    2530.978     56.614   4.050  1.05163E+00  1.03714E+00  1.44961E-02
    2532.530     58.167   4.100  1.06926E+00  1.04166E+00  2.76058E-02
    2534.102     59.738   4.150  1.08772E+00  1.04611E+00  4.16121E-02
    2535.693     61.329   4.200  1.10638E+00  1.05047E+00  5.59117E-02
    2537.302     62.939   4.250  1.12423E+00  1.05473E+00  6.94940E-02
    2538.931     64.567   4.300  1.14026E+00  1.05885E+00  8.14158E-02
    2540.579     66.215   4.350  1.15359E+00  1.06281E+00  9.07802E-02
    2542.246     67.882   4.400  1.16352E+00  1.06659E+00  9.69319E-02
    2543.932     69.568   4.450  1.16994E+00  1.07017E+00  9.97666E-02
    2545.637     71.273   4.500  1.17299E+00  1.07353E+00  9.94570E-02
    2547.361     72.997   4.550  1.17340E+00  1.07666E+00  9.67345E-02
    2549.104     74.740   4.600  1.17214E+00  1.07952E+00  9.26175E-02
    2550.866     76.502   4.650  1.17003E+00  1.08211E+00  8.79204E-02
    2552.647     78.283   4.700  1.16784E+00  1.08441E+00  8.34282E-02
    2554.447     80.084   4.750  1.16578E+00  1.08640E+00  7.93849E-02
    2556.267     81.903   4.800  1.16378E+00  1.08807E+00  7.57097E-02
-------------- next part --------------
TITLE Molecular FeS2 (Pyrite)
CONTROL 1 1 1 1 1 1 
EDGE K 1.0
XANES 6. .05 .3
*AFOLP 1.0
*FOLP 1 1.0
SCF 5.0 1
FMS 5.0 1
POTENTIALS
*	ipot	z	tag
	0	16	S
	1	16	S
	2	26	Fe

ATOMS
	0.000000	0.000000	0.000000	0		0.000000	1
	1.242568	1.245818	1.244193	1		2.155007	2
	0.600701	-2.075099	0.647825	2		2.255340	3
	0.619659	0.643492	-2.074016	2		2.258230	4
	0.000000	-1.446774	2.709383	1		3.071467	5
	2.706675	-0.007583	-1.457607	1		3.074210	6
	-1.467899	2.721300	0.000542	1		3.091957	7
	2.706675	-1.448940	1.247443	1		3.313855	8
	-1.466815	1.236068	2.711550	1		3.321433	9
	1.243651	2.726175	-1.461940	1		3.334062	10
	3.324167	0.639700	0.648909	2		3.446794	11
	-2.083766	-2.064808	-2.063725	2		3.586708	12
END
-------------- next part --------------
TITLE Molecular CaSO4*2(H2O)
FMS 5.0 1
SCF 5.0 1
EDGE K 1.0
XANES 6. .05 .3

*AFOLP 1.0
*FOLP 1 1.0

POTENTIALS
*jedes Element bekommt die gleiche ipot Nummer
*	ipot	z	tag
	0	16	S
	1	8	O
	2	1	H
	3	16	S
	4	20	Ca

ATOMS
	0.000000	0.000000	0.000000	0		0.000000	1
	-0.217990	0.819680	-1.297710	1		1.550305	2
	0.217990	0.819680	1.297710	1		1.550305	3
	-1.378920	-0.869860	-0.552900	1		1.721562	4
	1.378920	-0.869860	0.552900	1		1.721562	5
	-1.459530	-1.523780	0.552900	1		2.181245	6
	1.459530	-1.523780	-0.552900	1		2.181245	7
	-1.421500	1.259170	1.626050	2		2.500042	8
	1.421500	1.259170	-1.626050	2		2.500042	9
	-2.148140	1.578530	1.923060	1		3.287008	10
	-2.838450	-2.393640	0.000000	3		3.712992	11
	-2.283250	2.506180	1.697200	2		3.791392	12
	-2.283250	2.703880	-1.566650	2		3.870218	13
	2.283250	2.703880	1.566650	2		3.870218	14
	0.000000	-2.392120	3.263850	4		4.046598	15
	-1.416950	-3.652820	-1.626050	2		4.242037	16
	1.416950	-3.652820	1.626050	2		4.242037	17
	-2.838450	-0.001520	3.263850	4		4.325450	18
	-2.620460	-3.213320	1.297710	1		4.344685	19
	2.620460	-3.213320	-1.297710	1		4.344685	20
	-2.148140	3.631530	-1.340790	1		4.427215	21
	2.148140	3.631530	1.340790	1		4.427215	22
	0.690310	-3.972170	1.923060	1		4.466858	23
	1.421500	3.950880	1.637800	2		4.506940	24
	-0.217990	4.390380	1.966140	1		4.815461	25
	0.555200	-4.899820	1.697200	2		5.215072	26
	2.148140	1.578530	4.604640	1		5.320618	27
	-0.555200	-5.097520	1.566650	2		5.361655	28
	0.555200	-5.097520	-1.566650	2		5.361655	29
	2.283250	2.506180	4.830500	2		5.901517	30
	-2.838450	5.211580	0.000000	4		5.934422	31
	-0.690310	-3.972170	4.604640	1		6.120243	32
	0.000000	5.210060	3.263850	3		6.147962	33
	-0.690310	-6.025170	1.340790	1		6.211032	34
	0.690310	-6.025170	-1.340790	1		6.211032	35
	0.217990	4.390380	4.561560	1		6.334886	36
	-1.421500	3.950880	4.889900	2		6.445249	37
	-1.416950	-6.344530	1.637800	2		6.703969	38
	-1.378920	6.079920	2.710950	1		6.798242	39
	-0.555200	-4.899820	4.830500	2		6.902913	40
	1.378920	6.079920	3.816750	1		7.309886	41
	2.620460	-6.784020	1.966140	1		7.533621	42
	0.000000	-7.605220	0.000000	4		7.605220	43
	1.416950	-6.344530	4.889900	2		8.134613	44
	-2.620460	-6.784020	4.561560	1		8.584729	45
	-2.838450	-7.603700	3.263850	3		8.747901	46
	1.459530	-8.473560	2.710950	1		9.015581	47
	-1.459530	-8.473560	3.816750	1		9.407392	48
END


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