Dear Users, I want to relax (not vc-relax) the combined system of Al2O3 slab with 2 or 3 layers of Ni-atoms on the top of it. Before this combined study, I have successfully relax the Al2O3 slab and Ni layers seperately. When I combine them together, I dont know (in advance) the seperation at which I should keep the Ni layers on the top of Al2O3 slab. So, I keep it ~2 Angs apart and was hoping that with relax, I should get a relaxed geometry.
The issue I am having is that the electronic relaxation is not converging (1e-8) even after 500 steps (electron_maxstep = 500). I tried 1000 steps also. It ran through few iterations of atom relaxations but then got crashed after few iterative steps (at a certain step). So, I wanted to ask how I can make is equilibrate faster? Would a lower value of conv_thr (1e-4 oe 1e-5) at the initial stages help (to relax atomic coordinates) for frequently. Once, I know the approximate good positions for Ni, atoms, I could increase the conv_thr then. Please guide, any other suggestions are also highly welcomed Best Regards, Vikas Computational Reseacher, Wright Patterson Air Force Base, Dayton, OH. -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120123/8df80fe1/attachment.htm
