On Mon, 2010-11-01 at 18:35 +0100, Pouya Partovi wrote: > MD.LengthTimeStep is set to 1 fs.
Try smaller value then. 0.5 fs should be better (depending on your system). And - of course - it will take twice as many steps to complete the run... Good luck, Bartek > ----- Original Message ----- > From: "Bartek Szyja" <[email protected]> > To: [email protected] > Sent: Monday, November 1, 2010 7:19:19 PM > Subject: Re: [SIESTA-L] A (sort of general) MD question > > 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 >
