[Wien] symmetry in optimization

Stefaan Cottenier Stefaan.Cottenier at fys.kuleuven.ac.be
Thu Jan 20 23:03:34 CET 2005


> It seems that the symmetry changes during the mini_lapw process. Here
> I only want to optimize the internal parameters, why does the
> symmetry change? Doesn't WIEN keep the symmetry during minimization
> or did I do something wrong? (The command line I used is: min -j
> "run_lapw -i 50 -p -fc 1" with version WIEN2k_03)

In principle, symmetry is conserved. In practice, very small numerical 
deviations might occur in the optimized positions, such that strictly 
spoken the symmetry is broken. You can ignore this.

Stefaan




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