[CP2K-user] [CP2K:17861] Conserved quantity changed and used time increase when during a time in AIMD when do restart with different EPS_SCF

[simon Louis]

Hi cp2k groups,
I'm a new cp2k user and recently i simulated the contact Angle of water on 
graphene using AIMD. I found that different values of EPS_SCF lead to 
different changes in cons qty, thus leading to different increases in used 
time. As shown in the following three figures, when cons qty is almost 
unchanged, the time taken by each MD step is the same, but when cons qty 
rises, usedtime rises sharply, may I ask what is the problem? How can I 
improve it? The following is my input file.
EPS_SCF = 1.0*10^-5, cutoff = 320 Ry
[image: 1E-5.png]
5.0*10^-6, cutoff =  380Ry
[image: 5E-6.png]
2*10-6,  cutoff = 380 Ry
[image: 2E-6.png]
I used NVT 330 K and nose-hoover chain, and here is my input file.
My questions are: 1. Does cons Qty remain constant over time once NVT 
reaches equilibrium? 2. Why does the cons Qty in 2*10-6 fluctuate wildly 
after it has remained unchanged for a long time? 3. How to accelerate AIMD. 

Best regards, 
X.J Xu



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