[CP2K-user] [CP2K:12081] Printing wfn in MD

[Patrick Gono]

Dear Brandon,

the printing of the wavefunction file is controlled in the sub-section:
FORCE_EVAL / DFT / SCF / PRINT / RESTART

You want something like this:
&FORCE_EVAL
    &DFT
        &SCF
            &PRINT
                &RESTART
                    &EACH
                        MD 1
                    &END EACH
                &RESTART
                ...
            &END PRINT
            ...
        &END SCF
        ...
    &END DFT
    ...
$END FORCE_EVAL

On Sat, 10 Aug 2019 at 18:16, Brandon Meza Gonzalez <bran... at gmail.com>
wrote:

> Dear, CP2K users,
>
> I am calculating AIMD, and I wonder:
>
> Is it possible to print a wfn/wfx file in each step of trajectory?
> How could I do it?
>
> Thanks for your value time
>
> Best regards
>
> Brandon Meza
>
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