[CP2K-user] [CP2K:17833] Wavefunction restart_history not working

[Krack Matthias (PSI)]

Hi Tjeerd

Try to add the keyword COMMON_ITERATION_LEVELS and set it to 1, e.g.

   &PRINT
    &RESTART
     BACKUP_COPIES 0
     COMMON_ITERATION_LEVELS 1
     &EACH
      MD 5
     &END EACH
     LOG_PRINT_KEY TRUE
    &END RESTART
    &RESTART_HISTORY off
     &EACH
      MD 5
     &END EACH
     LOG_PRINT_KEY TRUE
    &END RESTART_HISTORY
   &END PRINT

I think you can disable or delete the RESTART_HISTORY section, because that section is for something else.

HTH

Matthias

From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Tjeerd de Jong <t.f.d.j99 at gmail.com>
Date: Monday, 10 October 2022 at 10:15
To: cp2k <cp2k at googlegroups.com>
Subject: [CP2K:17831] Wavefunction restart_history not working
Dear all,

I want to perform a restart including the wavefunction on MD simulations. To this purpose, I aim to print the general and the wavefunction restart files every n steps. I tried RESTART_HISTORY with the EACH keyword in the corresponding DFT->SCF->PRINT and MD->PRINT sections. However, the RESTART_HISTORY subsection seems to have no effect in the DFT->SCF->PRINT section. Creating backups for the wavefunction for each MD step with RESTART does work fine.
Attached to this post you'll find my input files.

Thank you in advance for your time,
Kind regards,
Tjeerd
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