[CP2K-user] [CP2K:18759] Got more than one wavefunction backupcopies for one MD step

[wk li]

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).

best regards,

                                               WK LI
在2023年5月2日星期二 UTC+8 16:03:40<Krack Matthias> 写道：

> 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.
>
>  
>
> *From: *cp... at googlegroups.com <cp... at googlegroups.com> on behalf of wk 
> li <13545... at 163.com>
> *Date: *Saturday, 29 April 2023 at 16:17
> *To: *cp2k <cp... at googlegroups.com>
> *Subject: *[CP2K:18743] Got more than one wavefunction backupcopies for 
> one MD step
>
> 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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