[CP2K-user] Wave-function update

Fabio Ribeiro elbu... at gmail.com
Fri May 31 16:10:51 UTC 2019

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
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