I have CIF file and I need to optimize the structure of MgAl2O4(DFT studies) ?
Is there a way simplifying calculations?
Can anybody help me?
why don't use TOPASS ? we can optimize the structure by using CIF files in TOPASS
What do you mean with optimize? Structure refinement? Lattice parameter refinement?
If you are talking about the crystal structure, in space group 227 you only have the opportunity to play with the O -positions. Everything else has no degree of freedom. However, you can change the space group to a lower symmetry (which is for spinel not common, as far as I know).
Simplified calculations are usually never a good guide if everybody is using more complex and typically better simulations. You can play a bit with PowderCell. It is already a bit old but easy to use and there are fundamental opportunities for lattice parameter refinement available. But any other program like MAUD or Fullprof are OK as well but certainly a bit more advanved.
TOPAS is commercial (Bruker AXS) and therefore onöy helpful if you have this software. in so far a not very helpful advice.
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