How can I differentiate atoms...???

[Arles Gil Rebaza]

Hi everybody... I've a question....! I have a structure where "Fe" atoms are in FCC sites and whit a "C" atom  in the middle of this cell surrounded whit Fe atoms. In my particular problem i need to consider that the atoms in  faces of the FCC cube are different from  Fe in the corners; it is due to that the introduction of C atom in the middle of the "Fe" FCC cell destroy the symmetry so atoms nearest neighbors to C atoms are considered different to C atoms second neighbors, so How can I do in order that the program consider this difference in the atoms? Is there some possibility to do this?

Thank..!

Arles V.

[Bultmark]

Hi

Just put them as separate species in the list of atoms, like in this example:

atoms
   3
'Fe.in'
   4
    0.0000    0.0000    0.0000   0.0  0.0  0.0
    0.0000    0.0000    0.5000   0.0  0.0  0.0
    0.5000    0.5000    0.0000   0.0  0.0  0.0
    0.5000    0.5000    0.5000   0.0  0.0  0.0
'As.in'
   4
    0.0000    0.5000    0.3675    0.0  0.0  0.0
    0.0000    0.5000    0.8675    0.0  0.0  0.0
    0.5000    0.0000    0.6325    0.0  0.0  0.0
    0.5000    0.0000    0.1325    0.0  0.0  0.0
'Fe.in'
   4
    0.0000    0.5000    0.1650    0.0  0.0  0.0
    0.0000    0.5000    0.6650    0.0  0.0  0.0
    0.5000    0.0000    0.8350    0.0  0.0  0.0
    0.5000    0.0000    0.3350    0.0  0.0  0.0

good luck!

/fredrik