[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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