[Wien] Optimization of hexagonal lattice
Souheyla Mamoun
mamoun_souheyla at yahoo.fr
Mon Apr 2 16:28:17 CEST 2012
Dear all
I try to get the optimized lattice parameters a and c of hexagonal structure with space group 161 R3c using both of the volume and c/a optimizations. My obtained results are not comparable (too great) to the experimental and theoretical data.
Can you show me the procedure of optimization with relaxation, please?
Souheyla
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