Hello Everyone, I'm quite new to the problem of structure relaxation with lattice mismatch and hence had a few queries. I'm trying to optimize graphene on top of a silicon 100 surface (7 layers of silicon Hydrogen pasivated). Please could someone guide through the following problems?
1) The silicon and graphene structures have different lattice constants. Hence in my initial structure I take a mean of these lattice constants as my initial lattice constant and perform a CG run to relax the atoms (Constant volume). Is taking the mean as the initial guess the correct way to perform relaxation? For such a run I look at the forces in FORCE_STRESS file. Are the forces a sufficient parameter to stop CG? Next I perform a variable cell run. 2) what all parameters I need to look at in order to confirm that my structure is fully relaxed, also please could someone specify the typical values of these parameters to look at? Regards, Juzar Thingna Department of Physics, Center for Computation Science and Engineering, National University of Singapore.
