[CP2K-user] [CP2K:18743] Got more than one wavefunction backupcopies for one MD step
wk li
13545373270 at 163.com
Sat Apr 29 14:17:20 UTC 2023
Dear all,
I want to print the wavefunction each MD step by using the
keywords below:
&SCF
......
&PRINT
&RESTART
BACKUP_COPIES 10000
&EACH
MD 1
&END EACH
&END RESTART
&END PRINT
&END SCF
However, I got 33 backupcopies(wfn.bak) and one restart wfn for 9 MD steps
and 36 backupcopies for 10 MD steps. Furthermore, I got 3276 backupcopies
of wavefunction for 3273 MD steps.
My question is why the wavefunction not print each MD step and according to
which factor it prints(computing time? MD step?) How can I only get one
wavefunction for one MD step?
Thank you!
Best regards,
WK Li
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