Why discrepancy in two software results namely Materials Studio (MS) and Medea ?

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Viorel Chihaia

I suppose that you have cut the cluster with the builders of the Materials Studio and MedeA (VASP is just a quantum solid state calculator). Are you sure that you use the same units in the two packages?

Shilendra Kumar Sharma

Dear Dr. Viorel Chihai thank you for correcting me, I was not using same parameter, MedeA builder asks for diameter in Angs. and material studio (MS) asks for radius in Angs. I was giving same value in both builder and I was comparing number of atoms. If I am giving 10 Angs. diameter in MedeA then I should give 5 Angs. radius in MS but I was not doing same.

Now again I compared the results of both software as..

Radius Number of atoms in LaVO4 cluster

Radius (Angs.) La V O

4 4 4 14 (MedeA)

4 4 16 (MS)

6 10 10 40 (MedeA)

10 12 46 (MS)

8 26 26 112 (MedeA)

26 26 112 (MS)

10 48 56 198 (MedeA)

48 56 198 (MS)

Here both software are giving number of atoms same for 8 and 10 Angs. radius cluster but not same for 4 and 6 Angs. radius but almost same number of atoms not much difference. Why difference for lower radius ?

Again I want to ask here one thing, how does build stoichiometric cluster ?

Thank you again for help and support !

Shilendra

Dear Shilendra,

The resulted cut cluster from the bulk depends where the center of the cluster is located. Therefore, to obtain the same cluster you must have the same bulk structure and the same center of the cluster. If you want a stoichiometric cluster then you have to cut some atoms in such a way to have the given ratio of the number of atoms of different atom-types. Another way to assure the stoichiometry is to create an (almost) cubic supercell and to heat the cluster in Molecular Dynamics simulations in order to rearrange the surface atoms.

Best regards,

Viorel