[CP2K-user] [CP2K:21278] Re: Print SCF to file

[Joan Clark Nicolas]

Not sure why it pasted all in one line, here's the SCF section in an easier 
to read way

    &SCF

      IGNORE_CONVERGENCE_FAILURE

      EPS_SCF 1.0E-7

      MAX_SCF 100 

      SCF_GUESS RESTART

      &PRINT

        &RESTART ON

        &END RESTART

        &ITERATION_INFO ON

           FILENAME ./SCF.O

           &EACH

              QS_SCF 1

           &END EACH

        &END ITERATION_INFO

      &END PRINT

      &OUTER_SCF 

        EPS_SCF 1.0E-7

        MAX_SCF 3

      &END OUTER_SCF

      &OT

        PRECONDITIONER FULL_ALL

        MINIMIZER DIIS

      &END OT

    &END SCF

On Tuesday, 11 March 2025 at 17:46:36 UTC Joan Clark Nicolas wrote:

> Dear all,
> I want to export the SCF steps that get printed to the screen into a text 
> file. I have this input, but the file SCF.O is not being created. I'm not 
> sure what I'm doing wrong. Any ideas?
>
> [...]
> &SCF
> IGNORE_CONVERGENCE_FAILURE EPS_SCF 1.0E-7 MAX_SCF 100 SCF_GUESS RESTART 
> &PRINT &RESTART ON &END RESTART &ITERATION_INFO ON FILENAME ./SCF.O &EACH 
> QS_SCF 1 &END EACH &END ITERATION_INFO
>   &END PRINT
> &END SCF
> [...]
>

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