[Wien] [Wien2k Users] Lattice Stability using Structure Optimization

Stefaan Cottenier Stefaan.Cottenier at UGent.be
Tue Mar 9 08:39:04 CET 2010


 > But then how to tackle with the point you raised
> (point no.2)
> One thing would be to vary c/a with constant volume (option 2), but then I
> do not have a priori information on the optimized parameters. 

So what? The total energy tells you in which direction you have to 
change the volume (smaller or larger). Keep on going, until you find the 
minimum.

Stefaan



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