[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:
> Send Ifeffit mailing list submissions to
> ifeffit at millenia.cars.aps.anl.gov
>
> To subscribe or unsubscribe via the World Wide Web, visit
> http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit
> or, via email, send a message with subject or body 'help' to
> ifeffit-request at millenia.cars.aps.anl.gov
>
> You can reach the person managing the list at
> ifeffit-owner at millenia.cars.aps.anl.gov
>
> When replying, please edit your Subject line so it is more specific
> than "Re: Contents of Ifeffit digest..."
>
>
> Today's Topics:
>
> 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 --------------
> An HTML attachment was scrubbed...
> 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
More information about the Ifeffit
mailing list