[CP2K-user] [CP2K:18816] energy from GEO_OPT job does not equal ENERGY job?

[Aaron Ledray]

Thanks for the response,

I have attached the relevant (I think) files for my geo_opt and energy jobs.

I did a test for the energy on a more simple system that resulted in equal
energies between *geo_opt* and *energy*, but I'm not sure why that is not
the case for the files I have provided.

Best,
Aaron

On Mon, May 15, 2023 at 3:58 AM Jürg Hutter <hutter at chem.uzh.ch> wrote:

> Hi
>
> energies at the end of a converged geometry optimization should be the
> same as the
> energy from a restart from the converged geometry using a energy only run.
> If this is not the case, there must be an error in your setup or you have
> to send us
> the full input for further investigation.
>
> regards
>
> JH
>
> ________________________________________
> From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Aaron
> Ledray <aaronledray at gmail.com>
> Sent: Friday, May 12, 2023 5:09 PM
> To: cp2k
> Subject: [CP2K:18807] energy from GEO_OPT job does not equal ENERGY job?
>
> Hello!
>
> I'm trying to run a DFT calculation for a porphyrin bound to a small
> molecule and compare energy to that of the unbound porphyrin state and the
> small molecule alone:
>
> One thing I am wondering is if it is necessary to perform an energy  job
> after the geo_opt job, or if I can use the total force_eval energy from the
> final optimized structure of geo_opt as my energy evaluation?
>
> I am finding that the energy I am getting at the end of geo_opt jobs are
> consistently different by about ~0.05 a.u. from energy jobs of the same
> molecule (the small-molecule bound state), with the geo_opt being lower in
> energy. Is this expected, is there something I'm not considering?
>
> I've attached my input files. Energy.inp runs from the restart file made
> by geo_opt.inp.
>
> Thank you kindly,
> Aaron
>
>
>
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