[CP2K-user] [CP2K:17181] Re: Problem with 2nd generation CPMD

[Sam Broderick]

Hi Onofrio

Question: have you set this up and run a more standard simulation to work 
out the convergence first?

If I guess, it's probably Cu as a transition metal with d-orbitals that is 
difficult (I am suffering with Au).

Kind Regards

Sam 
On Wednesday, June 15, 2022 at 3:20:20 PM UTC+2 onofr... at gmail.com wrote:

> Dear CP2K community,
>
> I'm new to CP2K and I'm trying to set up a second-generation 
> Car-Parrinello (SGCP) MD simulation. I have started with a geometrically 
> optimized system of toluene adsorbed on a 3-layer Cu slab (8x6). I would to 
> know what sections/keywords in the input file must be used to correctly set 
> up a SGCPMD simulation and, possibly, the best settings to improve the 
> speed of such simulations since I have not found any related tutorial (but 
> only few things in the cp2k google group). 
> If I well understood, it has to be turn on the Langevin dynamics section 
> in combination with the OT method. For example:
>
> &FORCE_EVAL
>   ...
>   &DFT
>     ...
>     &QS
>       METHOD GPW
>       EXTRAPOLATION ASPC
>       EXTRAPOLATION_ORDER 3
>       EPS_DEFAULT 1.0E-10
>     &END QS
>     ...
>     &SCF
>     ...
>       &OT
>         PRECONDITIONER FULL_SINGLE_INVERSE   ! or FULL_KINETIC
>         MINIMIZER DIIS
>         N_DIIS 7
>       &END OT
>       &OUTER_SCF
>         MAX_SCF 3
>         EPS_SCF 1.0E-05
>       &END OUTER_SCF    
>     ...
>     &END SCF
>     ...
>   &END DFT
>   ...
> &END FORCE_EVAL
>
> &MOTION
>   &MD
>     ENSEMBLE LANGEVIN
>     ...
>     &LANGEVIN
>       GAMMA 0.001
>     &END LANGEVIN
>     ...
>   &END MD
>   ...
> &END MOTION
>
> Is it correct? To follow what I just mentioned, I prepared an input file 
> (attached below) based on sections/keywords defined just above and I got 
> from the output file (attached below) only 
>     *"Leaving inner SCF loop after reaching   200 steps" *
> (200 steps because I set MAX_SCF 200)
> resulting in a very bad convergence. 
> As a result, it seems that I have not been running any SGCPMD simulation 
> but a simple bad BOMD. Am I missing something?
> How can I correctly set up my input file for SGCPMD?
>
> Any help would be greatly appreciated.
> Thanks.
>
> Onofrio
>

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