[Wien] Inverse spinel to normal spinel structure transformation in wien2k

[shamik chakrabarti]

Dear Wien2k users,

                        We have simulated an *inverse spinel* material
(ABCO4) in which A and B are distributed over octahedral and tetrahedral
sites with 1:1 occupancy. C is distributed at octahedral lattice site only.
We are using a primitive cell with 56 inequivalent atoms for the inverse
spinel structure which is generated by using 1x1x1 supercell with target
lattice primitive from Fd3m symmetry..
We are doping an element E by continuous substitution of B in ABCO4. Now,
AECO4 is an *normal spinel *material in which E and C are distributed at
octahedral lattice with 1:1 occupancy while A is distributed over
tetrahedral lattice site only. In this case also we are using a primitive
cell with 56 inequivalent atoms for the normal spinel structure which is
generated by using 1x1x1 supercell with target lattice primitive from Fd3m
symmetry..

Now my question is whether it is possible to get a transformation from
inverse spinel to normal spinel if we will continue to replace B by E in
ABCO4?
 As we have remove the symmetry constraint by generating primitive lattice
whether the atoms of ABCO4 will rearrange themselves to form AECO4 after
force optimization?

Looking forward to your reply eagerly.

with regards,

-- 
Dr. Shamik Chakrabarti
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