[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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