I will explain how to make a supercell (that is, arbitrarily repeat a unit cell in space) for running simulations in VASP with a program called VESTA. VESTA can visualize the POSCAR and CONTCAR files that VASP uses to model atoms and molecules. Download VESTA: http://jp-minerals.org/vesta/en/ In my example, I will expand a graphene unit … Continue reading How to Make a Supercell in VASP
Category: Tutorial
Getting Started with VASP on XSEDE
VASP stands for Vienna ab initio Simulation Package. VASP is a popular implementation for DFT (density functional theory) modeling and can simulate atomic-scale behavior of materials. The gist of DFT is that it uses the Born-Oppenheimer approximation to separate the wavefunctions of the atomic nucleus and core electrons (ionic potentials) from the valence electrons (electronic … Continue reading Getting Started with VASP on XSEDE
Reproducible Crucible 