As I’m working with this relaxation issue now for over two month with little success, I have to ask specifically in the mailinglist: Has anybody experiences with relaxing a substrate with lateral periodic boundary conditions, bottom fixed, top open in an fcc structure with a boxlength of ~250Angstrom? By relaxation I mean T=0 and p=0. Potential could be any of LJ, Morse or EAM. A procedure or even better a working script would be very nice to see
This is a short summary of what I tried so far:
The minimizator (cg/sd) results in oscillations in the surface. So I’m using MD directly; temp/rescale can achieve T=0 and pressure relaxation is applied in the lateral direction to p_ij=0. This method works nicely for small systems (boxlength ~100Angstroms). But for the bigger systems it takes a too long cpu-time to relax the substrate. Without a achieving a milestone in required simulation time I varied all parameters of the temp/relax and nph-fix.
I’d be grateful for any advice :>