[CP2K-user] [CP2K:17586] Re: SGCPMD: number of steps per SCF run increase suddenly after initial 400 MD steps

[Onofrio Tau]

Thank you Marcella. I have reduced the timestep to 0.25 from 0.5 but the 
number of convergence steps per SCF run is still too high. To point out 
this issue, I attached below two following plots for sgcpMD runs with 0.25 
of timestep:
1) The convergence value of the first OT step vs MD step. For example, the 
bold value as follows:
***************************
Step     Update method      Time    Convergence         Total energy   
 Change
  
------------------------------------------------------------------------------
     1 OT DIIS     0.10E-01    4.6     *0.00034360*     -7197.3373211744 
-7.20E+03
     [...]
***************************
2) Number of steps per SCF run vs MD step.
I do not know why the convergence value of the first OT step suddenly 
raises at certain MD steps, even with 0.25 of timestep.
Any suggestion?
Thanks a lot for your support.
Regards

Onofrio

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