Got more than one wavefunction backupcopies for one MD step

wk li

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Apr 29, 2023, 10:17:20 AM4/29/23

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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

Krack Matthias

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May 2, 2023, 4:03:40 AM5/2/23

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Hi

The following should print the wfn restart file of the converged wavefunction after each MD step

...

&SCF

…

&PRINT

&RESTART

BACKUP_COPIES 0

COMMON_ITERATION_LEVELS 1

LOG_PRINT_KEY yes

&END RESTART

&END PRINT

&END SCF

…

M.

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wk li

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May 3, 2023, 5:40:32 AM5/3/23

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Dear Matthias,

Thanks for your help! I will modify my input.

And something maybe helpful to others that the CP2K print the backupcopies of wavefunction every 20 iterations before converged(eg, 40 iterations for one SCF generate 2 backupcopies while 42 iterations generate 3 backupcopies).