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Re: comparing results of LDOS and XANES calculations
Hi John,
Thanks for your detailed reply. I am attaching the feff.inp file as
well as a plot of mu, mu_o, and pDOS vs. energy. Please have a look.
Faisal
Faisal M. Alamgir, Ph.D.
Dept. Physics and Astronomy
Hunter College
of the City University of New York
695 Park Ave.
New York, NY 10021
* This feff.inp file generated by ATOMS, version 2.46
* ATOMS written by Bruce Ravel and copyright of The Univ. of Washington, 1994
* -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- *
* total mu = 28411.0 cm^-1, delta mu = 28096.1 cm^-1
* specific gravity = 5.049, cluster contains 102 atoms.
* -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- *
* mcmaster corrections: 0.00766 ang^2 and 0.365E-04 ang^4
* -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- *
TITLE name: Lithium cobalt(III) oxide
TITLE formula: Li Co O2
TITLE refer1: Journal of the American Chemical Society JACSA 7 (1958
TITLE notes1: Alkali Metal Oxides of the Type M Ni O2
TITLE notes2: obtained by Faisal
HOLE 1 1.0 O K edge ( 0.537 keV), s0^2=1.0
* pot xsph fms paths genfmt ff2chi
CONTROL 1 1 1 1 1 1
PRINT 1 3 0 0 0 0
RPATH
*CRITERIA curved plane
*DEBYE temp debye-temp
*NLEG 8
SCF 5.95 0 25 0.05 10
LDOS -20 100 0.2
POTENTIALS
* ipot z label
0 8 O
1 27 Co
2 3 Li
3 8 O
FMS 6 0
XANES
ATOMS
0.00000 0.00000 0.00000 0 O1 0.00000
0.81320 -1.40850 -1.03048 1 Co 1.92537
-1.62640 0.00000 -1.03048 1 Co 1.92537
0.81320 1.40850 -1.03048 1 Co 1.92537
-0.81320 -1.40850 1.31152 2 Li 2.08932
-0.81320 1.40850 1.31152 2 Li 2.08932
1.62640 0.00000 1.31152 2 Li 2.08932
-0.81320 -1.40850 -2.06096 3 O1 2.62540
-0.81320 1.40850 -2.06096 3 O1 2.62540
1.62640 0.00000 -2.06096 3 O1 2.62540
0.00000 2.81700 0.00000 3 O1 2.81700
0.00000 -2.81700 0.00000 3 O1 2.81700
-2.43959 -1.40850 0.00000 3 O1 2.81700
2.43959 1.40850 0.00000 3 O1 2.81700
2.43959 -1.40850 0.00000 3 O1 2.81700
-2.43959 1.40850 0.00000 3 O1 2.81700
-1.62640 0.00000 2.62304 3 O1 3.08634
0.81320 -1.40850 2.62304 3 O1 3.08634
0.81320 1.40850 2.62304 3 O1 3.08634
0.00000 0.00000 -3.37248 2 Li 3.37248
-1.62640 -2.81700 -1.03048 1 Co 3.41212
-1.62640 2.81700 -1.03048 1 Co 3.41212
3.25279 0.00000 -1.03048 1 Co 3.41212
1.62640 -2.81700 1.31152 2 Li 3.50724
1.62640 2.81700 1.31152 2 Li 3.50724
-3.25279 0.00000 1.31152 2 Li 3.50724
0.00000 0.00000 3.65352 1 Co 3.65352
1.62640 2.81700 -2.06096 3 O1 3.85074
1.62640 -2.81700 -2.06096 3 O1 3.85074
-3.25279 0.00000 -2.06096 3 O1 3.85074
-1.62640 -2.81700 2.62304 3 O1 4.17864
-1.62640 2.81700 2.62304 3 O1 4.17864
3.25279 0.00000 2.62304 3 O1 4.17864
-2.43959 1.40850 -3.37248 2 Li 4.39421
2.43959 1.40850 -3.37248 2 Li 4.39421
2.43959 -1.40850 -3.37248 2 Li 4.39421
-2.43959 -1.40850 -3.37248 2 Li 4.39421
0.00000 2.81700 -3.37248 2 Li 4.39421
0.00000 -2.81700 -3.37248 2 Li 4.39421
0.81320 4.22550 -1.03048 1 Co 4.42471
0.81320 -4.22550 -1.03048 1 Co 4.42471
-4.06599 1.40850 -1.03048 1 Co 4.42471
-4.06599 -1.40850 -1.03048 1 Co 4.42471
3.25279 -2.81700 -1.03048 1 Co 4.42471
3.25279 2.81700 -1.03048 1 Co 4.42471
4.06599 -1.40850 1.31152 2 Li 4.49847
4.06599 1.40850 1.31152 2 Li 4.49847
-3.25279 -2.81700 1.31152 2 Li 4.49847
-3.25279 2.81700 1.31152 2 Li 4.49847
-0.81320 4.22550 1.31152 2 Li 4.49847
-0.81320 -4.22550 1.31152 2 Li 4.49847
2.43959 1.40850 3.65352 1 Co 4.61343
2.43959 -1.40850 3.65352 1 Co 4.61343
-2.43959 1.40850 3.65352 1 Co 4.61343
-2.43959 -1.40850 3.65352 1 Co 4.61343
0.00000 2.81700 3.65352 1 Co 4.61343
0.00000 -2.81700 3.65352 1 Co 4.61343
-3.25279 2.81700 -2.06096 3 O1 4.77113
-3.25279 -2.81700 -2.06096 3 O1 4.77113
4.06599 -1.40850 -2.06096 3 O1 4.77113
4.06599 1.40850 -2.06096 3 O1 4.77113
-0.81320 4.22550 -2.06096 3 O1 4.77113
-0.81320 -4.22550 -2.06096 3 O1 4.77113
-4.87919 0.00000 0.00000 3 O1 4.87919
4.87919 0.00000 0.00000 3 O1 4.87919
2.43959 -4.22550 0.00000 3 O1 4.87919
-2.43959 -4.22550 0.00000 3 O1 4.87919
2.43959 4.22550 0.00000 3 O1 4.87919
-2.43959 4.22550 0.00000 3 O1 4.87919
-0.81320 -1.40850 4.68400 3 O1 4.95833
0.81320 1.40850 -4.68400 3 O1 4.95833
-0.81320 1.40850 4.68400 3 O1 4.95833
0.81320 -1.40850 -4.68400 3 O1 4.95833
1.62640 0.00000 4.68400 3 O1 4.95833
-1.62640 0.00000 -4.68400 3 O1 4.95833
3.25279 -2.81700 2.62304 3 O1 5.03949
3.25279 2.81700 2.62304 3 O1 5.03949
-4.06599 -1.40850 2.62304 3 O1 5.03949
-4.06599 1.40850 2.62304 3 O1 5.03949
0.81320 4.22550 2.62304 3 O1 5.03949
0.81320 -4.22550 2.62304 3 O1 5.03949
0.00000 -5.63400 0.00000 3 O1 5.63400
0.00000 5.63400 0.00000 3 O1 5.63400
4.87919 2.81700 0.00000 3 O1 5.63400
4.87919 -2.81700 0.00000 3 O1 5.63400
-4.87919 -2.81700 0.00000 3 O1 5.63400
-4.87919 2.81700 0.00000 3 O1 5.63400
1.62640 2.81700 4.68400 3 O1 5.70268
-1.62640 2.81700 -4.68400 3 O1 5.70267
1.62640 -2.81700 4.68400 3 O1 5.70268
-1.62640 -2.81700 -4.68400 3 O1 5.70267
-3.25279 0.00000 4.68400 3 O1 5.70268
3.25279 0.00000 -4.68400 3 O1 5.70267
-2.43959 -4.22550 -3.37248 2 Li 5.93128
2.43959 4.22550 -3.37248 2 Li 5.93128
-2.43959 4.22550 -3.37248 2 Li 5.93128
2.43959 -4.22550 -3.37248 2 Li 5.93128
4.87919 0.00000 -3.37248 2 Li 5.93128
-4.87919 0.00000 -3.37248 2 Li 5.93128
1.62640 0.00000 -5.71448 1 Co 5.94142
-0.81320 -1.40850 -5.71448 1 Co 5.94142
-0.81320 1.40850 -5.71448 1 Co 5.94142
END
