[CP2K-user] [CP2K:17054] Re: How to print information only once in GEO_OPT?

[Matt Watkins]

See
https://manual.cp2k.org/cp2k-9_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/SCF/PRINT/RESTART.html
You can set the ADD_LAST keyword to tell CP2K to print out the restart at 
the end of the simulation.
You can also setup an  &EACH section that will decide how often the 
relevant quantities are printed - so set QS_SCF and GEO_OPT to 0 to stop 
writing.

So in the DFT section
&SCF
     &PRINT
          &RESTART
                  ADD_LAST SYMBOLIC 
                  &EACH
                      QS_SCF 0
                      GEO_OPT 0
                  &END EACH
        &END RESTART
    &END PRINT
&END SCF
This type of setup works for other PRINT sections too.
You might want to set a RESTART_HISTORY section and/or a BACK_COPIES 
keyword too.
Matt

On Thursday, 26 May 2022 at 13:23:14 UTC+1 shucheng... at gmail.com wrote:

> Hello everyone,
>
> I'm trying to do a GEO_OPT task with CP2K and print the CBM and VBM 
> wavefunctions. CP2K prints the wavefunction at the end of every geo_opt 
> step and produces a lot of useless files. Is there a way to make it print 
> the wavefunction only once, by the end of the entire geo_opt loop? 
>

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