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Charge disproportionation and XANES in FEFF
Hi all,
I am currently working on analyzing spectra from a material which the
creators believe undergo charge disproportionation at a certain
temperature; i. e. they believe Fe4+ --> Fe3+ + Fe5+. I am hoping to
use FEFF8 to give me a qualitative feel for the kinds of changes that
could be expected in the XANES spectrum if this occurs, but I am not
sure how to do this.
The documentation for FEFF warns against using the ION card with the
SCF card, since the SCF calculation will just redistribute the charge
anyway. This makes sense, so I thought I'd try the calculation
without the SCF card, even though I know that will reduce the
accuracy of the simulation dramatically--after all, I'm just after
some qualitative features. For the first calculation, I tried the
case where all Fe was 4+, and arbitrarily divided all formal valence
states by 10 for purposes of the ion card.
When I try it, however, FEFF gives me an error. I'm using FEFF
8.20x8, and have attached the FEFF.INP file and the output.
Most of my experience is in EXAFS, not XANES, so I really haven't
tried anything like this before. I guess I have three questions:
1) How does one simulate charge disproportionation with FEFF?
2) Do XANES calculations without the SCF card have even qualitative
validity, or are they completely pointless?
3) Why am I getting an error?
I look forward to reading the responses...
--Scott Calvin
Code 6344
Naval Research Lab
* This feff.inp file generated by ATOMS, version 2.50
* ATOMS written by and copyright (c) Bruce Ravel, 1992-1999
* -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- *
* total mu = 1032.8 cm^-1, delta mu = 541.1 cm^-1
* specific gravity = 5.339, cluster contains 119 atoms.
* -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- *
* mcmaster corrections: 0.00065 ang^2 and 0.812E-06 ang^4
* -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- *
TITLE name: SrFeO3
TITLE formula: SrFeO3
TITLE Simplistic based on SrTiO3
HOLE 1 1.0 Fe K edge ( 7.112 keV), second number is S0^2
* mphase,mpath,mfeff,mchi
CONTROL 1 1 1 1
PRINT 1 0 0 0 0 3
RMAX 6.76367
*CRITERIA curved plane
*DEBYE temp debye-temp
*NLEG 8
XANES
POTENTIALS
* ipot z label
0 26 Fe
1 8 O
2 38 Sr
3 26 Fe
ION 0 0.5
ION 3 0.4
ION 1 -0.2
ION 2 0.2
% SCF 3.0
ATOMS
0.00000 0.00000 0.00000 0 Fe1 0.00000
-1.95250 0.00000 0.00000 1 O1 1.95250
0.00000 0.00000 -1.95250 1 O1 1.95250
0.00000 -1.95250 0.00000 1 O1 1.95250
0.00000 0.00000 1.95250 1 O1 1.95250
0.00000 1.95250 0.00000 1 O1 1.95250
1.95250 0.00000 0.00000 1 O1 1.95250
-1.95250 1.95250 -1.95250 2 Sr1 3.38183
-1.95250 -1.95250 1.95250 2 Sr1 3.38183
-1.95250 1.95250 1.95250 2 Sr1 3.38183
-1.95250 -1.95250 -1.95250 2 Sr1 3.38183
1.95250 1.95250 1.95250 2 Sr1 3.38183
1.95250 -1.95250 -1.95250 2 Sr1 3.38183
1.95250 1.95250 -1.95250 2 Sr1 3.38183
1.95250 -1.95250 1.95250 2 Sr1 3.38183
-3.90500 0.00000 0.00000 3 Fe1 3.90500
0.00000 -3.90500 0.00000 3 Fe1 3.90500
0.00000 3.90500 0.00000 3 Fe1 3.90500
0.00000 0.00000 3.90500 3 Fe1 3.90500
0.00000 0.00000 -3.90500 3 Fe1 3.90500
3.90500 0.00000 0.00000 3 Fe1 3.90500
-3.90500 1.95250 0.00000 1 O1 4.36592
-3.90500 -1.95250 0.00000 1 O1 4.36592
-3.90500 0.00000 1.95250 1 O1 4.36592
-3.90500 0.00000 -1.95250 1 O1 4.36592
-1.95250 -3.90500 0.00000 1 O1 4.36592
-1.95250 0.00000 3.90500 1 O1 4.36592
-1.95250 3.90500 0.00000 1 O1 4.36592
-1.95250 0.00000 -3.90500 1 O1 4.36592
0.00000 1.95250 -3.90500 1 O1 4.36592
0.00000 3.90500 -1.95250 1 O1 4.36592
0.00000 -3.90500 1.95250 1 O1 4.36592
0.00000 -3.90500 -1.95250 1 O1 4.36592
0.00000 3.90500 1.95250 1 O1 4.36592
0.00000 -1.95250 -3.90500 1 O1 4.36592
0.00000 1.95250 3.90500 1 O1 4.36592
0.00000 -1.95250 3.90500 1 O1 4.36592
1.95250 3.90500 0.00000 1 O1 4.36592
1.95250 0.00000 -3.90500 1 O1 4.36592
1.95250 0.00000 3.90500 1 O1 4.36592
1.95250 -3.90500 0.00000 1 O1 4.36592
3.90500 1.95250 0.00000 1 O1 4.36592
3.90500 0.00000 -1.95250 1 O1 4.36592
3.90500 -1.95250 0.00000 1 O1 4.36592
3.90500 0.00000 1.95250 1 O1 4.36592
-3.90500 3.90500 0.00000 3 Fe1 5.52250
-3.90500 0.00000 3.90500 3 Fe1 5.52250
-3.90500 -3.90500 0.00000 3 Fe1 5.52250
-3.90500 0.00000 -3.90500 3 Fe1 5.52250
0.00000 3.90500 3.90500 3 Fe1 5.52250
0.00000 -3.90500 3.90500 3 Fe1 5.52250
0.00000 3.90500 -3.90500 3 Fe1 5.52250
0.00000 -3.90500 -3.90500 3 Fe1 5.52250
3.90500 0.00000 -3.90500 3 Fe1 5.52250
3.90500 0.00000 3.90500 3 Fe1 5.52250
3.90500 -3.90500 0.00000 3 Fe1 5.52250
3.90500 3.90500 0.00000 3 Fe1 5.52250
-5.85750 0.00000 0.00000 1 O1 5.85750
-3.90500 1.95250 -3.90500 1 O1 5.85750
-3.90500 -1.95250 -3.90500 1 O1 5.85750
-3.90500 -1.95250 3.90500 1 O1 5.85750
-3.90500 -3.90500 1.95250 1 O1 5.85750
-3.90500 3.90500 -1.95250 1 O1 5.85750
-3.90500 3.90500 1.95250 1 O1 5.85750
-3.90500 -3.90500 -1.95250 1 O1 5.85750
-3.90500 1.95250 3.90500 1 O1 5.85750
-1.95250 -3.90500 -3.90500 1 O1 5.85750
-1.95250 3.90500 -3.90500 1 O1 5.85750
-1.95250 3.90500 3.90500 1 O1 5.85750
-1.95250 -3.90500 3.90500 1 O1 5.85750
0.00000 -5.85750 0.00000 1 O1 5.85750
0.00000 0.00000 -5.85750 1 O1 5.85750
0.00000 5.85750 0.00000 1 O1 5.85750
0.00000 0.00000 5.85750 1 O1 5.85750
1.95250 3.90500 -3.90500 1 O1 5.85750
1.95250 3.90500 3.90500 1 O1 5.85750
1.95250 -3.90500 3.90500 1 O1 5.85750
1.95250 -3.90500 -3.90500 1 O1 5.85750
3.90500 1.95250 -3.90500 1 O1 5.85750
3.90500 1.95250 3.90500 1 O1 5.85750
3.90500 -3.90500 1.95250 1 O1 5.85750
3.90500 -1.95250 -3.90500 1 O1 5.85750
3.90500 3.90500 1.95250 1 O1 5.85750
3.90500 -1.95250 3.90500 1 O1 5.85750
3.90500 -3.90500 -1.95250 1 O1 5.85750
3.90500 3.90500 -1.95250 1 O1 5.85750
5.85750 0.00000 0.00000 1 O1 5.85750
-5.85750 -1.95250 -1.95250 2 Sr1 6.47571
-5.85750 1.95250 -1.95250 2 Sr1 6.47571
-5.85750 -1.95250 1.95250 2 Sr1 6.47571
-5.85750 1.95250 1.95250 2 Sr1 6.47571
-1.95250 -5.85750 -1.95250 2 Sr1 6.47571
-1.95250 -1.95250 5.85750 2 Sr1 6.47571
-1.95250 5.85750 1.95250 2 Sr1 6.47571
-1.95250 -1.95250 -5.85750 2 Sr1 6.47571
-1.95250 -5.85750 1.95250 2 Sr1 6.47571
-1.95250 5.85750 -1.95250 2 Sr1 6.47571
-1.95250 1.95250 -5.85750 2 Sr1 6.47571
-1.95250 1.95250 5.85750 2 Sr1 6.47571
1.95250 -5.85750 1.95250 2 Sr1 6.47571
1.95250 -1.95250 -5.85750 2 Sr1 6.47571
1.95250 1.95250 5.85750 2 Sr1 6.47571
1.95250 -1.95250 5.85750 2 Sr1 6.47571
1.95250 5.85750 -1.95250 2 Sr1 6.47571
1.95250 1.95250 -5.85750 2 Sr1 6.47571
1.95250 5.85750 1.95250 2 Sr1 6.47571
1.95250 -5.85750 -1.95250 2 Sr1 6.47571
5.85750 1.95250 1.95250 2 Sr1 6.47571
5.85750 -1.95250 -1.95250 2 Sr1 6.47571
5.85750 -1.95250 1.95250 2 Sr1 6.47571
5.85750 1.95250 -1.95250 2 Sr1 6.47571
-3.90500 3.90500 -3.90500 3 Fe1 6.76366
-3.90500 3.90500 3.90500 3 Fe1 6.76366
-3.90500 -3.90500 -3.90500 3 Fe1 6.76366
-3.90500 -3.90500 3.90500 3 Fe1 6.76366
3.90500 -3.90500 -3.90500 3 Fe1 6.76366
3.90500 -3.90500 3.90500 3 Fe1 6.76366
3.90500 3.90500 -3.90500 3 Fe1 6.76366
3.90500 3.90500 3.90500 3 Fe1 6.76366
END
Feff 8.20x8
XANES:
ION:
Expert option, please read documentation carefully and check your results.
ION:
Expert option, please read documentation carefully and check your results.
ION:
Expert option, please read documentation carefully and check your results.
ION:
Expert option, please read documentation carefully and check your results.
name: SrFeO3
formula: SrFeO3
Simplistic based on SrTiO3
Calculating potentials ...
free atom potential and density for atom type 0
free atom potential and density for atom type 1
free atom potential and density for atom type 2
free atom potential and density for atom type 3
initial state energy
overlapped potential and density for unique potential 0
overlapped potential and density for unique potential 1
overlapped potential and density for unique potential 2
overlapped potential and density for unique potential 3
free atom potential and density for atom type 0
free atom potential and density for atom type 1
free atom potential and density for atom type 2
free atom potential and density for atom type 3
initial state energy
overlapped potential and density for unique potential 0
overlapped potential and density for unique potential 1
overlapped potential and density for unique potential 2
overlapped potential and density for unique potential 3
muffin tin radii and interstitial parameters
iph, rnrm(iph)*bohr, rmt(iph)*bohr, folp(iph)
0 1.32388E+00 1.22575E+00 1.15000E+00
1 1.10126E+00 1.04775E+00 1.13528E+00
2 1.83921E+00 1.80558E+00 1.04543E+00
3 1.33138E+00 1.22889E+00 1.15000E+00
Core-valence separation
WARNING: fatal error in subroutine corval. Try
to reduce ca1 in SCF card. If does not help,
SEND bug report to AUTHORS
CORVAL-1
Press RETURN to quit the program.