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

[Peter Blaha]

No, of course force minimization will not interchange atoms.

You have to use the total energy as argument.

Calculate a certain composition in both structures (always with force 
minimization) and compare E-tot.

You can probably also check if a certain short range order is favorable 
or not.

Am 18.01.2020 um 16:05 schrieb 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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-- 
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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