Thanks Marcos. I will do so. Right now, I'm waiting for the results for 0.5 fs.
----- Original Message ----- From: "Marcos Veríssimo Alves" <[email protected]> To: [email protected] Sent: Monday, November 1, 2010 9:37:30 PM Subject: Re: [SIESTA-L] A (sort of general) MD question Pouya, More generally, you should go decreasing the value of the integration timestep until you find the largest value that gives you a constant total energy. If 0.5 still gives you a rise in the total energy after a while, decrease it further, and so on, until you get a constant total energy. Marcos On Mon, Nov 1, 2010 at 7:04 PM, Pouya Partovi < [email protected] > wrote: Thanks guys. Set it to 0.5 fs. Will post the results. Bests, Pouya ----- Original Message ----- From: "Bartek Szyja" < [email protected] > To: [email protected] Sent: Monday, November 1, 2010 9:08:05 PM Subject: Re: [SIESTA-L] A (sort of general) MD question 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 >
