CELL_OPT references

saner zhuqua... at gmail.com
Sun Apr 28 11:19:31 CEST 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?
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20130428/131acede/attachment.html>


More information about the CP2K-user mailing list