May be I'm wrong .. but as far as I can remember, such things happen when the timne steps are too long.
The thermostate will rescale the velocities to meet the temperature ... but ehat happens with the pontetial energy if you are letting the molecules became to close? 2010/11/1 Bartek Szyja <[email protected]> > On Mon, 2010-11-01 at 15:26 +0100, Pouya Partovi wrote: > > Dear SIESTA users, > > > > I have a problem with a MD simulation I'm performing with SIESTA at 305 > > K. I have attached the T, KS_Energy, Tot_Energy and P versus steps > > plots to this message. Although T, KS_Energy and P reach the > > equilibrium quite soon, the total energy has a trend even on step > > 15,000. > > What timestep do you set in your calculations? 15 thousands of steps, > but how many picoseconds that is? > > Cheers, > Bartek > >
