CELL_OPT references
saner
zhuqua... at gmail.com
Sun Apr 28 09:19:31 UTC 2013
As I know ,it changes the cell volume ,and according to the change of
forces on atoms and geometry displacement ,when it reaches to the *Convergence
criterium ,then we assume that the corresponding lattice parameter
reaches equilibrium.*
在 2013年3月6日星期三UTC+8下午2时34分20秒,rmrmg写道:
>
> Hello all,
>
> I wonder how cell optimization works. I know how to use this option but I
> couldn't found explanation how it works. Is there any paper or other
> reference which describes theoretical basis of this method?
>
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