[CP2K-user] [CP2K:17574] Re: dftmd with b3lyp hybrid

Marcella Iannuzzi marci.akira at gmail.com
Mon Aug 29 12:10:57 UTC 2022

Let's say that you should have a good reason to use all-electrons and 
hybrid-functionals with no ADMM for a BOMD simulation of a condensed matter 
Moreover one should consider that graphene is semi-metallic and the 
convergence might be strongly dependent on the system size as well as other 
In the literature you can find many DFT studies of water/graphene 
interfaces, I would start from there to figure out which are the optimal 
settings to correctly reproduce electronic, structural and dynamic 

On Monday, August 29, 2022 at 9:37:05 AM UTC+2 Alex wrote:

> Hi everyone,
> I am trying set up a dftmd simulation (room-temp NVT, rectangular box 
> periodic in XYZ) of a tiny solvated sheet of graphene (~1700 electrons 
> total). I am using the following as my starting point for the force 
> calculation: 
> https://github.com/misteliy/cp2k/blob/master/tests/QS/regtest-hybrid/H2O-hybrid-b3lyp.inp 
> -- the only two major changes being POISSON set to be periodic in xyz and 
> I'm also adding D3 corrections. 
> The initial structure comes from classical MD and SCF is refusing to 
> converge with that dreaded huge oscillation. Should I abandon this idea and 
> use something much more familiar to me (say, PBE + GTH potentials) or am I 
> setting it up incorrectly? 
> Thank you,
> Alex

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