Hi Lisa,

I'm not very familiar with PbSO4, so I'm not sure if I can help, but your email immediately brought some questions to mind.

First, did you import the same information into atoms and the crystal structure program? The way you worded your message made me think that the crystal structure program already "knew" the structure of PbSO4, in which case perhaps it is using a structure that is slightly different from the one you import into atoms.

Second, what is the source of the structure data you are feeding into atoms? In my experience, errors and inconsistencies in the reporting of structure data in the literature can lead to unusual results in atoms.

Best,
George



On Wed, May 11, 2011 at 3:07 PM, Gudrun Lisa Bovenkamp <bovenkamp@physik.uni-bonn.de> wrote:
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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