[Ifeffit] Problems with atoms

[Dominik Samuelis]

Hi,

we are trying to create a feff.inp file for the octahedral core of the 
monoclinic beta-Ga2O3 structure. If we enter '12' as space group, there 
are some atoms missing. However, if we use the symbolic 'c 2/m', 
everything is fine. This occurs with TkAtoms, as well as with the Atoms 
implementation in Artemis 0.8.007. I haven't tried Webatoms yet, but I 
assume it'll be the same. The .cif-file for b-Ga2O3 is included. Any clues ?

Cheers,
dominik

First octahedron with 'c 2/m' as space group index:
[...]
  ATOMS                          * this list contains 16 atoms
  *   x          y          z      ipot  tag           distance
     0.00000    0.00000    0.00000  0    Ga2           0.00000     0
    -1.93032    0.00000    0.14228  2    O3            1.93556     1
     0.06926    1.51855   -1.20114  2    O1            1.93740     2
     0.06926   -1.51855   -1.20114  2    O1            1.93740     3
     1.99294    0.00000    0.22127  2    O2            2.00519     4
     0.17363    1.51855    1.40203  2    O2            2.07409     5
     0.17363   -1.51855    1.40203  2    O2            2.07409     6
     0.00000    3.03710    0.00000  1    Ga2           3.03710     7
[...]
  END


The same, with '12' as space group index. Please note the missing O2 in 
the first octahedron. There are also some other missing atoms:
[...]
  ATOMS                          * this list contains 12 atoms
  *   x          y          z      ipot  tag           distance
     0.00000    0.00000    0.00000  0    Ga2           0.00000     0
    -1.93032    0.00000    0.14228  2    O3            1.93556     1
     0.06926    1.51855   -1.20114  2    O1            1.93740     2
     0.06926   -1.51855   -1.20114  2    O1            1.93740     3
     0.17363    1.51855    1.40203  2    O2            2.07409     4
     0.17363   -1.51855    1.40203  2    O2            2.07409     5
     0.00000    3.03710    0.00000  1    Ga2           3.03710     6
[...]
  END




-- 
Dipl.-Ing. Dominik Samuelis
samuelis at pc.rwth-aachen.de
Physikalische Chemie I
RWTH Aachen University
Phone: +49-241-80-94840
Fax:   +49-241-80-92128
Landoltweg 2
52056 Aachen
Germany
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