[CP2K:463] Re: Annealing with NPT_F

Teodoro Laino teodor... at gmail.com
Thu Dec 6 22:56:11 CET 2007


On 6 Dec 2007, at 22:52, Rad wrote:

> How far are you in implemnting the actual cell optimization module?

Is there a clean way of doing that?
What CPMD does is (i.e. alternatively optimize particles and cells)  
is not, in my opinion, strong enough..

I think that Axel suggestion is anyway the proper way to go.

teo
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