Wave-function update

[Fabio Ribeiro]

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

[Krack Matthias (PSI)]

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

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[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: cp...@googlegroups.com <cp...@googlegroups.com> On Behalf Of Fabio Ribeiro
Sent: Freitag, 31. Mai 2019 18:11
To: cp2k <cp...@googlegroups.com>
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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