[CP2K-user] [CP2K:17260] Re: SGCPMD initial equilibration

[Marcella Iannuzzi]

Hi
Just restart without ADDED_MOS, it works
Regards
Marcella

On Thursday, June 30, 2022 at 8:46:20 AM UTC+2 Dongmin Park wrote:

> Dear CP2K users,
>
> I've recently started to look into doing SGCPMD simulations for 
> metal-water interfaces and came across some related recent posts. I saw 
> that according to Marcella Ianuzzi, the following was suggested to conduct 
> SGCPMD:
> ""
> -Always start sgcpmd from a well converged wfn obtained along a standard 
> BOMD run with diagonalisation and smearing
> -  Let the first steps run on many scf iterations if needed, i.e., set 
> MAX_SCF large enough
> ...
> ...
> ""
>
> What I don't quite get was the very first part. If I conduct BOMD runs 
> with diagonalization and smearing, I would be using the ADDED_MOS tag under 
> DFT/SCF, but using the wfn from these BOMD runs for SGCPMD using USE_GUESS 
> RESTART won't work with OT. 
>
> Am I only supposed to be using the resulting BOMD positions of the run for 
> the subsequent SGCPMD runs? or am I missing something and doing it wrong? 
>
> Any help would be very grateful.
> Thank you. 
>
> Dongmin.
>

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