[Ifeffit] more bugs in atoms?
Gudrun Lisa Bovenkamp
bovenkamp at physik.uni-bonn.de
Wed May 11 14:07:16 CDT 2011
Hey everybody,
For a while I was wondering why I could not get a proper XANES
simulation using FEFF (8 or 9). Recently I realized that the xyz list
which is created in atoms from the crystal structure is not the same
as from a crystal structure program for PbSO4. Can somebody please
check this. I attached my feff.imp file including the atoms.imp (which
was created by arthemis).
Thanks,
Lisa
* input file was generated by Artemis 0.8.014
* Atoms written by and copyright (c) Bruce Ravel, 1998-2001
* -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- *
* total mu*x=1: 13.94 microns, unit edge step: 24.69
microns
* specific gravity = 5.382
* -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- *
* Normalization correction: 0.00039 ang^2
* -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- *
* -----------------------------------------------------------------
* The following crystallographic data were used:
*
* title *-PbSO4 -[PNMA] Anglesite - orthorhombic
* title 'James, R W'
* title Proceedings of the Royal Society of London, Series A:
Mathematical and Physical Sciences (76,1906-)
* space = P n m a
* a = 8.450 b = 5.380 c = 6.930
* alpha = 90.0 beta = 90.0 gamma = 90.0
* core = Pb edge = L3
* atoms
* ! elem x y z tag occ
* Pb 0.31530 0.25000 0.33750 1.00000
* S 0.44300 0.25000 -0.19470 1.00000
* O -1.00000 -1.00000 -1.00000 1.00000
* -----------------------------------------------------------------
EDGE L3
S02 1.0
CONTROL 1 1 1 1 1 1
PRINT 1 0 0 0 0 0
SCF 5.16556 0 15 0.1
EXCHANGE 0 0 0
XANES 6.0 0.07 0.5
FMS 6
*LDOS -20 20 0.1
POTENTIALS
* ipot z [ label l_scmt l_fms stoichiometry ]
0 82 Pb -1 -1 0
1 8 O -1 -1 1
2 16 S -1 -1 1
3 82 Pb -1 -1 1
ATOMS * this list contains 156 atoms
* x y z ipot tag distance
0.00000 0.00000 0.00000 0 Pb 0.00000
1.56072 1.34500 1.12613 3 O_1 2.34799
1.56072 -1.34500 1.12613 3 O_1 2.34799
1.07906 0.00000 3.24185 2 S_1 3.41672
-2.18263 2.69000 -0.22315 2 S_2 3.47128
-2.18263 -2.69000 -0.22315 2 S_2 3.47128
2.04237 2.69000 -0.98960 2 S_3 3.51947
2.04237 -2.69000 -0.98960 2 S_3 3.51947
-2.66429 1.34500 -2.33887 3 O_2 3.79180
-2.66429 -1.34500 -2.33887 3 O_2 3.79180
1.07906 0.00000 -3.68815 2 S_4 3.84276
-3.14594 0.00000 2.47540 2 S_5 4.00307
4.22500 0.00000 -1.21275 1 Pb_1 4.39561
-4.22500 0.00000 -1.21275 1 Pb_1 4.39561
1.56072 4.03500 1.12613 3 O_3 4.47049
1.56072 -4.03500 1.12613 3 O_3 4.47049
-1.10357 2.69000 3.46500 1 Pb_2 4.52329
-1.10357 -2.69000 3.46500 1 Pb_2 4.52329
-1.10357 2.69000 -3.46500 1 Pb_2 4.52329
-1.10357 -2.69000 -3.46500 1 Pb_2 4.52329
3.12143 2.69000 2.25225 1 Pb_3 4.69596
3.12143 -2.69000 2.25225 1 Pb_3 4.69596
-2.66429 4.03500 -2.33887 3 O_4 5.37122
-2.66429 -4.03500 -2.33887 3 O_4 5.37122
0.00000 5.38000 0.00000 1 Pb_4 5.38000
0.00000 -5.38000 0.00000 1 Pb_4 5.38000
-3.14594 0.00000 -4.45460 2 S_6 5.45348
-2.66429 1.34500 4.59112 3 O_5 5.47593
-2.66429 -1.34500 4.59112 3 O_5 5.47593
5.30406 0.00000 2.47540 2 S_7 5.85326
1.56072 1.34500 -5.80387 3 O_6 6.15872
1.56072 -1.34500 -5.80387 3 O_6 6.15872
3.12143 2.69000 -4.67775 1 Pb_5 6.23384
3.12143 -2.69000 -4.67775 1 Pb_5 6.23384
1.07906 5.38000 3.24185 2 S_8 6.37325
1.07906 -5.38000 3.24185 2 S_8 6.37325
-5.32857 2.69000 2.25225 1 Pb_6 6.37984
-5.32857 -2.69000 2.25225 1 Pb_6 6.37984
5.78571 1.34500 -2.33887 3 O_7 6.38387
5.78571 -1.34500 -2.33887 3 O_7 6.38387
1.07906 5.38000 -3.68815 2 S_9 6.61145
1.07906 -5.38000 -3.68815 2 S_9 6.61145
-2.66429 4.03500 4.59112 3 O_8 6.66769
-2.66429 -4.03500 4.59112 3 O_8 6.66769
-3.14594 5.38000 2.47540 2 S_10 6.70589
-3.14594 -5.38000 2.47540 2 S_10 6.70589
6.26736 2.69000 -0.22315 2 S_11 6.82391
6.26736 -2.69000 -0.22315 2 S_11 6.82391
2.04237 2.69000 5.94040 2 S_12 6.83343
2.04237 -2.69000 5.94040 2 S_12 6.83343
5.30406 0.00000 -4.45460 2 S_13 6.92651
0.00000 0.00000 6.93000 1 Pb_7 6.93000
0.00000 0.00000 -6.93000 1 Pb_7 6.93000
4.22500 5.38000 -1.21275 1 Pb_8 6.94736
-4.22500 5.38000 -1.21275 1 Pb_8 6.94736
4.22500 -5.38000 -1.21275 1 Pb_8 6.94736
-4.22500 -5.38000 -1.21275 1 Pb_8 6.94736
1.56072 6.72500 1.12613 3 O_9 6.99497
1.56072 -6.72500 1.12613 3 O_9 6.99497
-6.40764 2.69000 -0.98960 2 S_14 7.01949
-6.40764 -2.69000 -0.98960 2 S_14 7.01949
4.22500 0.00000 5.71725 1 Pb_9 7.10898
-4.22500 0.00000 5.71725 1 Pb_9 7.1089
END
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