[CP2K-user] Water cluster potential energy converges at the higher value than the starting structure(BOMD simulation, NVT )

[Golokesh Santra]

Hello,
 I was trying water cluster BOMD simulation taking NVT ensemble into 
consideration. I have used MT Poisson Solver and 'Periodic None' in both 
POISSON and  CELL section. In the period of simulation(10ps with 0.5fs time 
step), I can see both the potential energy and total energy has *increased* from 
the starting structure and converge at the higher value very rapidly. The 
difference of the starting and converged(higher) energy is ~0.04 Hartree. I 
can not understand the phenomenon. Can you please explain why this is 
happening? 

Thanks in advance.


-Golokesh Santra
Ph.D. Student
Weizmann Institute of Science
Israel



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