[CP2K-user] [CP2K:19873] wfn file every N MD steps

Léon Luntadila Lufungula Leon.luntadilalufungula at uantwerpen.be
Fri Feb 2 09:56:26 UTC 2024


Dear all,

I am trying to print the wavefunction file only every N MD steps to reduce 
the I/O load during an AIMD run, but I'm unable to get FORCE_EVAL / DFT / 
SCF / PRINT / RESTART_HISTORY to work as expected. I'm getting my .restart 
history just as expected, but I'm only getting the .wfn file for the last 
step at which it should be written according to FORCE_EVAL / DFT / SCF / 
PRINT / RESTART...

I've attached the input and output files, so if someone could point me in 
the right direction, I would greatly appreciate the help! I've tried 
fiddling with the settings of both the RESTART and RESTART_HISTORY section 
but nothing seems to work...

Kind regards,
Léon

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