AIMD simulation

[Priyankajangra]

In aimd simulation, I have plotted total energy vs timestep graph. But the energy is continuously going upward with time steps. The material is stable as given in literature. why is energy showing an increasing curve?

[AK1]

Hi Priyankajangra,

It might be several reasons for that:

1. too large time step
2. system is not equilibrated
3. parameters of thermo-/barostat are not well chosen

[Priyankajangra]

sir i have checked all the paramteres. They seems to be right. I have given the parameters in accordance to the siesta manual. can you please have a look at the paramteres and tell if something is wrong. i have shared the image file