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

Marcella Iannuzzi marci.akira at gmail.com
Fri Jul 1 08:15:17 UTC 2022

Just restart without ADDED_MOS, it works

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 
> ""
> -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.

You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/3bd5ac42-31fc-41d6-b8fa-48ac417cffe9n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20220701/af6bcf40/attachment.htm>

More information about the CP2K-user mailing list