[Wien] symmetry in optimization

[stargmoon]

Dear Prof.Plaha,
 
Yes, I am optimizing an H lattice. Thanks.
 
Best,
 
Stargmoon

Peter Blaha <pblaha at zeus.theochem.tuwien.ac.at> wrote:
Does it happen in an H lattice ?
We are aware of this problem and the next release will fix it. It is 
simply due to conversons between karthesian and hexagonal coordinate 
systems, where the forces have only few significant digits printed out.

> 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)
> 


P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671 FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at WWW: http://info.tuwien.ac.at/theochem/
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