I am rather new to VASP and I have seen people using different methods to compute crystal structure: Using Birch-Murnaghan equation to find optimal lattice volume, and then adjust the structure inside the lattice by tuning the structural parameter. Using ISIF=3 to relax the ions directly. What ...

Answers to Are MD and MC both able to study both equilibrium and non-equilibrium systems? include lots of examples pointing to "yes". I'm currently faced with a task of modelings small islands of 2D materials on a crystal surface - how they rotate, translate, grow, and settle down into certain ro...