Angelika,
As you can see, I am responding to this email via the Ifeffit mailing
list, which is the appropriate venue for questions about the software.
It seems as though you took the crystal data from Matt's Atoms.inp
database. It was not our intention to vouch for all the data you find
there. Caveat lector, and all that. That particular file was
something I converted from a public database from American
Mineralogist. The citation for those data are included in the
atoms.inp file.
There are several CIF files for Mn3O4 available from
http://www.crystallography.net/.
I'm afraid that I am not clear what is wrong with the feff.inp file
you attached. It looks like a plausible structure to me, although I
am not particularly familiar with what Mn3O4 should look like.
Perhaps someone else on the list is familiar with this material and
can help Angelika better than I can ....
Regards,
B
---------- Forwarded Message ----------
Subject: atoms.inp Mn3O4
Date: Wednesday, April 20, 2011, 12:33:37 pm
From: "Frau Dr. A. Chasse"
To: bravel@bnl.gov
Dear prof. Ravel,
I have used atoms.f to produce a file for calculations af O K-edge XAS
of Mn3O4 with the attached input file.
I my opinion the constructed structure is not correct. I have also tried
the file with shift, but no improvement. Look for the first two Mn atoms!
If you look in feff.inp, you do not see the tetraeder of Mn atoms around
O, which we should see in the spinel-like structure.
May be you can help me.
With best regards,
Angelika Chasse
--
,
PD Dr. Angelika Chasse
Martin-Luther-Universität Halle-Wittenberg
Naturwissenschaftliche Fakultät II
Institut für Physik
D-06099 Halle (Saale)
Telefon: +49 (0)345 55 25436
Telefax: +49 (0)345 55 25446
Email : angelika.chasse@physik.uni-halle.de
-----------------------------------------
--
Bruce Ravel ------------------------------------ bravel@bnl.gov
National Institute of Standards and Technology
Synchrotron Methods Group at NSLS --- Beamlines U7A, X24A, X23A2
Building 535A
Upton NY, 11973
My homepage: http://xafs.org/BruceRavel
EXAFS software: http://cars9.uchicago.edu/~ravel/software/exafs/
title name: Mn3O4 hausmannite
title formula: Mn3O4
title sites: Mn1--2,O1
title refer1: Baron V, Gutzmer J, Rundlof H, Tellgren R
title refer2: American Mineralogist 83 (1998) 786-793
title schoen: D_4h^19
space I 41/a m d
a = 5.7691 b = 5.7691 c = 9.4605
rmax = 6.00
core = O1
atom
Mn 0.00000 0.75000 0.12500 Mn1
Mn 0.00000 0.00000 0.50000 Mn2
O 0.00000 0.47230 0.25920 O1
------
* This feff.inp file generated by ATOMS, version 2.50
* ATOMS written by and copyright (c) Bruce Ravel, 1992-1999
* Space group "I 41/A M D" may be referenced to a different origin.
* If the atom list seems incorrect, put this line in your input file
* shift 0 0.25 -0.125
* and run atoms again.-
* -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- *
* total mu = 22991.6 cm^-1, delta mu = 22978.8 cm^-1
* specific gravity = 4.827, cluster contains 77 atoms.
* -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- *
* mcmaster corrections: 0.00766 ang^2 and 0.365E-04 ang^4
* -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- *
TITLE name: Mn3O4 hausmannite
TITLE formula: Mn3O4
TITLE sites: Mn1--2,O1
TITLE refer1: Baron V, Gutzmer J, Rundlof H, Tellgren R
TITLE refer2: American Mineralogist 83 (1998) 786-793
TITLE schoen: D_4h^19
EDGE K
S02 1.0
* pot xsph fms paths genfmt ff2chi
CONTROL 1 1 1 1 1 1
PRINT 1 0 0 0 0 0
* r_scf [ l_scf n_scf ca ]
SCF 4.25031 0 15 0.1
* ixc [ Vr Vi ]
EXCHANGE 0 0 0
EXAFS
RPATH 8.50062
* kmax [ delta_k delta_e ]
*XANES 4.0 0.07 0.5
* r_fms [ l_fms ]
*FMS 4.25031 0
*
*RPATH 0.10000
* emin emax resolution
*LDOS -20 20 0.1
POTENTIALS
* ipot z [ label l_scmt l_fms stoichiometry ]
0 8 O -1 -1 0
1 25 Mn -1 -1 3
2 8 O -1 -1 4
ATOMS
0.00000 0.00000 0.00000 0 O1 0.00000
1.44228 -1.28247 -0.08704 1 Mn2 1.93196
-1.44228 -1.28247 -0.08704 1 Mn2 1.93196
0.00000 1.60208 -1.26960 1 Mn1 2.04415
0.00000 0.15980 2.27809 1 Mn2 2.28369
0.00000 -2.56494 0.00000 2 O1 2.56494
-1.28247 -1.28247 2.19105 2 O1 2.84432
1.28247 -1.28247 2.19105 2 O1 2.84432
2.88455 0.00000 -0.17407 2 O1 2.88980
-2.88455 0.00000 -0.17407 2 O1 2.88980
1.28247 1.60208 2.36512 2 O1 3.13133
-1.60208 -1.28247 -2.36513 2 O1 3.13133
1.60208 -1.28247 -2.36513 2 O1 3.13133
-1.28247 1.60208 2.36512 2 O1 3.13133
0.00000 3.20416 0.00000 2 O1 3.20416
1.60208 1.60208 -2.53920 2 O1 3.40306
-1.60208 1.60208 -2.53920 2 O1 3.40306
2.88455 1.60208 1.09553 1 Mn1 3.47670
-2.88455 1.60208 1.09553 1 Mn1 3.47670
0.00000 -2.72475 2.27809 1 Mn2 3.55161
2.88455 0.15980 -2.45216 1 Mn2 3.78936
-2.88455 0.15980 -2.45216 1 Mn2 3.78936
0.00000 3.04435 2.27809 1 Mn2 3.80234
0.00000 -1.28247 -3.63472 1 Mn1 3.85434
2.88455 -2.56494 -0.17407 2 O1 3.86392
-2.88455 -2.56494 -0.17407 2 O1 3.86392
-2.88455 3.20416 -0.17407 2 O1 4.31481
2.88455 3.20416 -0.17407 2 O1 4.31481
0.00000 -4.16702 -1.26960 1 Mn1 4.35614
-4.32683 -1.28247 -0.08704 1 Mn2 4.51373
4.32683 -1.28247 -0.08704 1 Mn2 4.51373
0.00000 0.31961 4.55618 2 O1 4.56737
-2.88455 -2.72475 -2.45216 1 Mn2 4.66454
2.88455 -2.72475 -2.45216 1 Mn2 4.66454
2.88455 -1.28247 3.46065 1 Mn1 4.68417
-2.88455 -1.28247 3.46065 1 Mn1 4.68417
-1.44228 4.48663 -0.08704 1 Mn2 4.71355
1.44228 4.48663 -0.08704 1 Mn2 4.71355
-2.88455 3.04435 -2.45216 1 Mn2 4.85817
2.88455 3.04435 -2.45216 1 Mn2 4.85817
0.00000 0.31961 -4.90432 2 O1 4.91473
-4.16702 -1.28247 -2.36513 2 O1 4.96010
1.28247 -4.16702 2.36512 2 O1 4.96010
4.16702 -1.28247 -2.36513 2 O1 4.96010
-1.28247 -4.16702 2.36512 2 O1 4.96010
-1.44228 1.60208 4.64321 1 Mn2 5.11920
1.44228 1.60208 4.64321 1 Mn2 5.11920
-4.16702 1.60208 -2.53920 2 O1 5.13598
4.16702 1.60208 -2.53920 2 O1 5.13598
-1.60208 -4.16702 -2.53920 2 O1 5.13598
1.60208 -4.16702 -2.53920 2 O1 5.13598
1.28247 4.48663 2.19105 2 O1 5.15512
-4.48663 -1.28247 2.19105 2 O1 5.15512
4.48663 -1.28247 2.19105 2 O1 5.15512
-1.28247 4.48663 2.19105 2 O1 5.15512
-2.88455 -4.16702 1.09553 1 Mn1 5.18506
2.88455 -4.16702 1.09553 1 Mn1 5.18506
1.44228 1.60208 -4.81729 1 Mn2 5.27760
-1.44228 1.60208 -4.81729 1 Mn2 5.27760
4.48663 1.60208 2.36512 2 O1 5.31886
-1.60208 4.48663 -2.36513 2 O1 5.31886
1.60208 4.48663 -2.36513 2 O1 5.31886
-4.48663 1.60208 2.36512 2 O1 5.31886
0.00000 -2.88455 4.55618 2 O1 5.39253
0.00000 2.88455 4.55618 2 O1 5.39253
-2.88455 0.31961 4.73025 2 O1 5.54960
-2.88455 0.31961 -4.73025 2 O1 5.54960
2.88455 0.31961 -4.73025 2 O1 5.54960
2.88455 0.31961 4.73025 2 O1 5.54960
0.00000 -2.88455 -4.90432 2 O1 5.68973
0.00000 2.88455 -4.90432 2 O1 5.68973
5.76910 0.00000 0.00000 2 O1 5.76910
0.00000 -5.76910 0.00000 2 O1 5.76910
0.00000 5.76910 0.00000 2 O1 5.76910
-5.76910 0.00000 0.00000 2 O1 5.76910
0.00000 4.48663 -3.63472 1 Mn1 5.77417
0.00000 -1.28247 5.82578 1 Mn1 5.96527
END
