MD.LengthTimeStep is set to 1 fs. Thanks, Pouya
----- 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
