[CP2K-user] [CP2K:19936] Re: .wfn file size

[Muhammad Saleh]

Hi Ho Chang 

The wfn is important since it contains the wavefunction (i.e., Molecular 
Orbital) of your system. Deleting it just made your calculation slower 
since the next SCF cycle will generate a new proper wavefunction. However, 
you can control how often you will dump the MO your system generates (which 
reduce the memory requirement) by setting *EACH *on the following section 
at CP2K documentation: 

CP2K_INPUT <https://manual.cp2k.org/cp2k-2023_1-branch/CP2K_INPUT.html> / 
FORCE_EVAL 
<https://manual.cp2k.org/cp2k-2023_1-branch/CP2K_INPUT/FORCE_EVAL.html> / 
DFT 
<https://manual.cp2k.org/cp2k-2023_1-branch/CP2K_INPUT/FORCE_EVAL/DFT.html>
 / SCF 
<https://manual.cp2k.org/cp2k-2023_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/SCF.html>
 / PRINT 
<https://manual.cp2k.org/cp2k-2023_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/SCF/PRINT.html>
 / RESTART 
<https://manual.cp2k.org/cp2k-2023_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/SCF/PRINT/RESTART.html>

for example 
-----------------------------------
    &EACH
      *MD 50  # or GEO_OPT depend on what type of your calculation *
    &END EACH
------------------------------------

also you can consider to check the RESTART_HYSTORY 

 CP2K_INPUT <https://manual.cp2k.org/cp2k-2023_1-branch/CP2K_INPUT.html> / 
FORCE_EVAL 
<https://manual.cp2k.org/cp2k-2023_1-branch/CP2K_INPUT/FORCE_EVAL.html> / 
DFT 
<https://manual.cp2k.org/cp2k-2023_1-branch/CP2K_INPUT/FORCE_EVAL/DFT.html>
 / SCF 
<https://manual.cp2k.org/cp2k-2023_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/SCF.html>
 / PRINT 
<https://manual.cp2k.org/cp2k-2023_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/SCF/PRINT.html>
 / RESTART_HISTORY 
<https://manual.cp2k.org/cp2k-2023_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/SCF/PRINT/RESTART_HISTORY.html>

The second thing to do is to set how many backup files you want to create. 
By default, cp2k will create 3 backups. You can check BACKUP_COPIES in on 
RESTART SECTION. I hope it will help. 

Best
MuS


 

On Wednesday, February 21, 2024 at 2:16:19 AM UTC+9 Ho Chang Song wrote:

> Hi all,
>
> I am a newcomer to CP2K and am currently working with nanoparticles. 
> However, when I attempt to work with over 500 atoms, I receive an error 
> message stating that I have run out of memory.
> I suspect that this may be due to the .wfn file being too large. Can 
> someone please advise me on how to reduce the size of the .wfn file or 
> prevent it from being generated in the first place?
>
> Thanks,
> Ho Chang
>

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