[CP2K-user] [CP2K:11835] Wave-function update

[Fabio Ribeiro]

Thank you very much, that is exactly what I was looking for! 

All the best
Fabio

Em segunda-feira, 3 de junho de 2019 05:25:31 UTC-3, Matthias Krack 
escreveu:
>
> Hi Fabio
>
>  
>
> The wfn restart file printing is controlled by 
> https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/SCF/PRINT/RESTART/EACH.html#QS_SCF 
> and setting QS_SCF to 0 might have the effect you are looking for.
>
>  
>
> HTH
>
>  
>
> Matthias
>
>  
>
> *From:* c... at googlegroups.com <javascript:> <c... at googlegroups.com 
> <javascript:>> *On Behalf Of *Fabio Ribeiro
> *Sent:* Freitag, 31. Mai 2019 18:11
> *To:* cp2k <c... at googlegroups.com <javascript:>>
> *Subject:* [CP2K:11835] Wave-function update
>
>  
>
> Dear Community,
>
> I have a simple question. I need to do a geometry optimization large 
> system at the DFt level. The size of the Kohn-sham wave function (WFN) file 
> generated is 2GB, and it takes some time to write it on disk. In order to 
> speed up the calculation, I chose to write the wave function without backup 
> copies, with the option "&SCF &PRINT &RESTART BACKUP_COPIES=0". That worked 
> flawlessly. But I noticed that still the code updates the *RESTART.wfn file 
> every 20 SCF iterations. Since convergence is a bit tricky (it usually 
> takes 100-200 SCF steps to converge), I would like to know if it is 
> possible to write only the converged SCF wavefunction at each optimization 
> step, i.e., is there a option that makes the code update the wavefunction 
> only once every geometry optimization step?
>
> Thank you very much for your attention,
> All the best
> Fabio
>
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