Here is an example of P 4 M M
. The data was taken in
fluorescence at the titanium K-edge. Since the edge energy is around
5 KeV and the sample was very thick, the I0 and self-absorption
corrections are expected to be significant. That titanium is the
central atom is indicated by the keyword core
. edge
keyword. The I0 chamber was filled with
92% helium and 8% nitrogen by pressure. This is
indicated by the nitrogen
keyword. The indexing feature is
engaged with the index
keyword. The size of the cluster to be
printed in feff.inp
is chosen with the rmax
keyword.
title PbTiO3 10K,a=3.885,c=4.139
space P 4 m m
a=3.885 c=4.139 nitrogen = 0.08
index=true rmax=4.2 core=ti
atom
! At.type x y z tag
Pb 0.0 0.0 0.0
Ti 0.5 0.5 0.5377
O 0.5 0.5 0.1118 axial
O 0.0 0.5 0.6174 planar
-------------------------------------------------
CONTROL
cards are set to 1 and the PRINT
cards are set to 0.
This will run all four modules of *
). The unique potential list is
constructed in a simple fashion -- the core atom is potential 0 and
each different atomic species has a single potential. The atom list
is printed in the format required by feff.inp
and are
ignored by
feff.inp
. Several assumptions are made by CONTROL
cards are such that all four modules of
feff.inp
file to be sure it is just
what you want.
* This feff.inp file generated by ATOMS, version 2.44a
* ATOMS written by Bruce Ravel and copyright of The Univ. of Washington, 1994
* -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- *
* total mu = 5269.6 cm^-1, delta mu = 772.6 cm^-1
* specific gravity = 8.057, cluster contains 123 atoms.
* -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- *
* mcmaster corrections: .00093 ang^2 and .165E-05 ang^4
* self-abs. corrections: amplitude factor = 1.087
* .00004 ang^2 and .461E-07 ang^4
* i0 corrections: .00118 ang^2 and .122E-05 ang^4
* -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- *
* sum of corrections: .00216 ang^2 and .292E-05 ang^4
* -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- *
TITLE PbTiO3 10K a=3.885 c=4.139
HOLE 1 1.0 Ti K edge ( 4.965 keV), s0^2=1.0
* mphase,mpath,mfeff,mchi
CONTROL 1 1 1 1
PRINT 0 0 0 0
RMAX 4.139
*CRITERIA curved plane
*DEBYE temp debye-temp
*NLEG 8
*XANES
POTENTIALS
* ipot z label
0 22 Ti
1 8 O
2 82 Pb
3 22 Ti
ATOMS
.00000 .00000 .00000 0 Ti_00 .00000
.00000 .00000 -1.76280 1 axial_01 1.76280
1.94250 .00000 .32988 1 planar_01 1.97031
.00000 1.94250 .32988 1 planar_01 1.97031
-1.94250 .00000 .32988 1 planar_01 1.97031
.00000 -1.94250 .32988 1 planar_01 1.97031
.00000 .00000 2.37620 1 axial_02 2.37620
1.94250 -1.94250 1.91346 2 Pb_01 3.34783
-1.94250 -1.94250 1.91346 2 Pb_01 3.34783
-1.94250 1.94250 1.91346 2 Pb_01 3.34783
1.94250 1.94250 1.91346 2 Pb_01 3.34783
1.94250 1.94250 -2.22554 2 Pb_02 3.53548
-1.94250 -1.94250 -2.22554 2 Pb_02 3.53548
-1.94250 1.94250 -2.22554 2 Pb_02 3.53548
1.94250 -1.94250 -2.22554 2 Pb_02 3.53548
.00000 3.88500 .00000 3 Ti_01 3.88500
-3.88500 .00000 .00000 3 Ti_01 3.88500
.00000 -3.88500 .00000 3 Ti_01 3.88500
3.88500 .00000 .00000 3 Ti_01 3.88500
.00000 .00000 4.13900 3 Ti_02 4.13900
.00000 .00000 -4.13900 3 Ti_02 4.13900
END