[CP2K-user] [CP2K:16714] wfn saving interval

Krack Matthias (PSI) matthias.krack at psi.ch
Tue Mar 15 09:15:59 UTC 2022


Check this print key<https://manual.cp2k.org/cp2k-9_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/SCF/PRINT/RESTART/EACH.html#QS_SCF> in the &SCF section

&SCF
..
&PRINT
  &RESTART
   LOG_PRINT_KEY # optional: print notification to stdout
   &EACH
    QS_SCF 5
   &END EACH
  &END RESTART
&END PRINT
..
&END SCF

HTH

Matthias

From: cp2k at googlegroups.com <cp2k at googlegroups.com> On Behalf Of Peng Gao
Sent: Tuesday, March 15, 2022 2:06 AM
To: cp2k <cp2k at googlegroups.com>
Subject: [CP2K:16713] wfn saving interval

CP2K saves the wavefunction to *-RESTART.wfn file every 20 SCF cycles. I want to decrease the interval from 20 to 10 or 5, but failed to get the control item. Could any one advise the keyword?
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