[CP2K-user] [CP2K:17257] Energy comparison in AIMD

[Alexandra Dávila]

Dear cp2k-users,

I have performed AIMD simulations with BOMD and SGMD. For BOMD I did with 
OT approach and diagonalization(+smearing). In case of SGMD I have used 
GAMMA = 0.01, with this parameter the <Ekin> = 4.7 eV and 3/2*N*kB*T = 
4.6eV. Is it possible to get something better than this? 
The target temperature is 330 K.

Regarding BOMD, why there is a shift between OT schemes and 
diagonalization? Or am I not using the right parameters? 

Many thanks in advance,
Alexandra

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