[CP2K-user] [CP2K:17268] Re: SGCPMD initial equilibration

Dongmin Park pdm.amsg at gmail.com
Mon Jul 4 12:27:56 UTC 2022

Ok, worked my way through it. 

Thank you for your answer.

2022년 7월 1일 금요일 오후 5시 15분 17초 UTC+9에 Marcella Iannuzzi님이 작성:

> 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 
>> ""
>> -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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