[CP2K-user] Seeking for recommendations of running AIMD with transition metal surface

Marcella Iannuzzi marci... at gmail.com
Fri Oct 25 14:59:09 UTC 2019

Dear Nam,

I would say that the behaviour you observe is perfectly normal for a metal. 
You can try to speed up the convergence by changing the smearing 
temperature and the initial guess.
The performance can be improved by optimising the cholesky method and the 
distribution over processors.
Please consider that Ni has magnetic properties. 


On Friday, October 25, 2019 at 1:34:34 AM UTC+2, Nam Tran wrote:
> Dear CP2K users and experts,
> I am trying to perform some optimizations and AIMD simulations with a 
> metal transition system (including a graphene layer on top of a Ni (111) 
> surface). However, the SCF convergence is very poor, I have to reduce the 
> mixing alpha to 0.02 in order to make it converges (my input and output 
> files are attached below.). Because of this small mixing value, my MD step 
> requires ~38 SCF circles. So I am looking for possible solutions to make 
> the SCF converges better and reduce the simulation time.
> I appreciate any advice and recommendation.
> Best Regards
> Nam Tran
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