[CP2K-user] [CP2K:17576] Re: dftmd with b3lyp hybrid

Alex nedomacho at gmail.com
Mon Aug 29 22:15:14 UTC 2022

Hi Marcella,

Thanks for responding! There is a giant zoo of methods people seem to use 
for a system like this, from PBE to relatively exotic stuff and everyone 
states that their method is "optimal." That said, I do agree that I should 
have probably started with something that is known to reproduce the 
electronic structure of graphene rather than what works for small organics. 

Again, thanks.


On Monday, August 29, 2022 at 6:10:57 AM UTC-6 Marcella Iannuzzi wrote:

> Well
> 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 
> system. 
> Moreover one should consider that graphene is semi-metallic and the 
> convergence might be strongly dependent on the system size as well as other 
> parameters/conditions. 
> 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 
> properties. 
> Regards
> Marcella
> 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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