[CP2K:4803] kohn-sham energy

leila salimi leila... at gmail.com
Thu Dec 5 17:45:46 CET 2013


My problem is that I have the trajectories from constraint and I want to
compare the potential energies without lagrangian terms.
Is there any way to calculate the Kohn-sham energy in these case and
separate the constrained term?

Thanks.


On Wed, Dec 4, 2013 at 5:30 PM, leila <leila... at gmail.com> wrote:

> Hi all,
>
> I am looking for the kohn-sham energy in Ab initio MD simulation. I didn't
> find it in the output.
> I also tried the Medium and high type for printing output, but I couldn't
> find i.
>
> Thanks very much,
> Leila
>
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