Re: [Wien] Structure optimization of spinel

The spinel structure has AB2O4 There are many issues; If you dope, then you would replace some atoms by others, there you break the symmetry, no longer Fd-3m This new atoms have a different size the position of the atoms and the cell parameters would also change. Pablo __

[Wien] Density of States decomposition

Dear Prof. Blaha and Wien2k users, Greetings! I have a short question on the density of states decomposition for CrO2 with spin polarized calculation. It has rutile TiO2 structure, but with a small distortion along the apex oxygen atom. My case.qtlup file has the following heading LATTICE CONS

[Wien] Structure optimization of spinel

Dear Wien2k users, We are trying to simulate two spinel materials viz, ABCO4 and AECO4. Both the spinels are cubic having Fd3m space group symmetry. Our query is, if we form a material AB(1-x)ExCO4, whether that *would also be cubic* or we have to optimize the geometry by suc