[Ifeffit] feff doesn't like cluster
Juraj Majzlan
juraj.majzlan at minpet.uni-freiburg.de
Thu Jul 21 09:51:03 CDT 2005
Hello,
thank you for the fast response. According to Norbert's
suggestion, I looked in the feff file. The problem seems to
be with the potential 1, assigned to As. Removing this line
and rewriting all potentials in the list makes feff like
the input. However, I don't understand why ATOMS has
generated these ipot values. The atoms.inp is below.
Juro
----------------------------------part of feff.inp
POTENTIALS
* ipot Z element
0 33 As
1 33 As
2 8 O
3 26 Fe
ATOMS * this list contains 24
atoms
* x y z ipot tag
distance
0.00000 0.00000 0.00000 0 As
0.00000
-1.40201 0.76410 -0.53997 2 O3_1
1.68554
0.00000 -1.59002 -0.56202 2 O4_1
1.68643
0.00000 -0.00003 1.68705 2 O1_1
1.68705
1.37801 0.79495 -0.56207 2 O2_1
1.68724
-2.86303 -0.03582 -1.71095 3 Fe2_1
3.33550
-1.39501 -2.50095 -1.71100 3 Fe3_1
3.33591
-1.46101 -0.86989 -2.91804 2 O13_1
3.37731
-2.86203 -1.70487 -0.55592 2 O12_1
3.37740
0.00000 -0.69408 3.59511 3 Fe1_1
3.66150
0.00000 -2.60210 2.90109 2 O7_1
3.89708
2.03002 -0.69418 3.59504 2 O9_1
4.18655
-2.03002 -0.69397 3.59518 2 O8_1
4.18663
-2.86503 1.63323 -2.86599 2 O11_1
4.36918
0.07200 -3.29702 -2.86609 2 O15_1
4.36921
-4.26604 0.79825 -0.50387 2 O10_1
4.36923
-1.32901 -4.13200 -0.50397 2 O14_1
4.36963
0.00000 1.21295 4.28913 2 O6_1
4.45734
0.00000 -1.38895 -4.49813 2 O5_1
4.70769
-2.79603 -3.41087 -2.86399 2 O17_1
5.25873
-4.33104 -0.83474 -2.86393 2 O16_1
5.25897
0.00000 -1.38912 5.50217 2 O5_2
5.67482
5.73406 0.79772 -0.50422 2 O10_2
5.81120
0.00000 1.21312 -5.71117 2 O6_2
5.83859
END
----------------------------------atoms.inp
title model6
space P 1
rmax=6.0 a=10.0001 b=10.0002 c=10.0003 alpha=90.001
beta=90.002 gamma=90.003
core=As
atom
! At.type x y z tag
As 0.00000 0.00000 0.00000 As
Fe 0.00000 -0.06940 0.35950 Fe1
Fe -0.28630 -0.00360 -0.17110 Fe2
Fe -0.13950 -0.25010 -0.17110 Fe3
O 0.00000 0.00000 0.16870 O1
O 0.13780 0.07950 -0.05620 O2
O -0.14020 0.07640 -0.05400 O3
O 0.00000 -0.15900 -0.05620 O4
O 0.00000 -0.13890 0.55020 O5
O 0.00000 0.12130 0.42890 O6
O 0.00000 -0.26020 0.29010 O7
O -0.20300 -0.06940 0.35950 O8
O 0.20300 -0.06940 0.35950 O9
O -0.42660 0.07980 -0.05040 O10
O -0.28650 0.16330 -0.28660 O11
O -0.28620 -0.17050 -0.05560 O12
O -0.14610 -0.08700 -0.29180 O13
O -0.13290 -0.41320 -0.05040 O14
O 0.00720 -0.32970 -0.28660 O15
O -0.43310 -0.08350 -0.28640 O16
O -0.27960 -0.34110 -0.28640 O17
On Thu, 21 Jul 2005 08:53:27 -0500 (CDT)
Matt Newville <newville at cars.uchicago.edu> wrote:
> Juraj,
>
> Please post the feff.inp file. You might also
> send the atoms.inp file.
>
> -Matt
>
> On Thu, 21 Jul 2005, Juraj Majzlan wrote:
>
> > Hello,
> >
> > I collected As K EXAFS data and created a cluster which
> > could represent the "probable geometry". I have an
> ATOMS
> > file with coordinates of the atoms in a triclinic unit
> > cell. ATOMS did its thing but FEFF refused to process
> the
> > data and generated an error:
> > Feff 6L.02
> > No atoms or overlap cards for unique pot 1
> > Cannot calculate potentials, etc.
> > Fatal Error: at RDINP
> >
> > Then I filled the empty space around the cluster with
> > hydrogen atoms on a grid, hoping that FEFF would like
> it
> > more, but the same error came.
> >
> > Short of creating a complete structure (of some sort)
> with
> > the cluster embedded in it, what can I do to make this
> > work?
>
>
> _______________________________________________
> Ifeffit mailing list
> Ifeffit at millenia.cars.aps.anl.gov
> http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit
----------------------------------
Juraj Majzlan
Institute of Mineralogy and Petrology
Albert-Ludwig-University of Freiburg
Albertstrasse 23b
Freiburg, D-79104, Germany
telephone +49-761-203-6416
fax +49-761-203-6407
http://www.minpet.uni-freiburg.de
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