[Wien] Structure optimization of spinel

[shamik chakrabarti]

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 successively
operating volume, c/a and b/a and force optimization?

Waiting for your response eagerly.

with regards,

-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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