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

[Nam Tran]

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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