[CPMD-list] Slow geometry optimization

[Audrius Alkauskas]

Hello

I thank /Salomon Billeter/ for nice explanation. I just recently tried 
LBFGS and found a Comp. Mat. Sci. publication on that.
It looks promising - no unexpected jumps, everything's runs smoothly.
However, I think it's always good (but that I understood too late) to 
save all the geometry files in the process of optimization.
It's especially important when one tries to beat the third decimal digit 
in the total energy (as in my case).

Audrius