[CP2K-user] [CP2K:17254] SGCPMD initial equilibration

[Dongmin Park]

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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