[CP2K-user] hybrid functional revPBE0-D3 gets stuck with no errors outputted

Matt W mattwa... at gmail.com
Wed Mar 6 09:54:30 UTC 2019

I'd suggest starting from a converged GGA calculation. If you screen on 
that initial density you can get a big speed up (though rerun to check).

EPS_PGF_ORB is very tight, you could increase it a bit. EPS_SCHWARZ is also 
quite strict, you could increase it to 10^-7 or even -6 and then check 
convergence when you have a good wavefunction.

+ Juergs advice.


On Tuesday, March 5, 2019 at 8:17:53 PM UTC, lar... at lbl.gov wrote:
> Hello,
> I am trying to run a simulation using the hybrid functional revPBE0-D3. 
> The simulation runs but doesn't output anything, including any error 
> messages (I have attached here the files for the simulation). I have been 
> able to simulate the same system using a meta-GGA functional with no 
> issues, so I am pretty confident there is nothing intrinsically wrong with 
> the system. I don't have a lot of experience using hybrid functionals, 
> however, so I am not sure what may be causing this issue.
> Thanks in advance!
> Luis
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