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Periodic Boundary Conditions-Local Optimization of Bulk Gold and Gold surfaces with DFT

Part 2: Comparing bulk structures

The starting files are in the directory VASPMod1/Compare_unit_cell.
  1. In this directory, is a script called bulkgenau.py. It creates a BCC Au cubic cell POSCAR with a lattice constant of 4.0.

    This script utilizes tools in ASE to generate bulk structures.
    You can use it to generate a variety of surfaces with different elements, lattice constants and surface types.
    You can learn more about the tools available HERE.


  2. Copy the bcc POSCAR into the BCC directory and find the optimal lattice constant for this unit cell using the ISIF=3 tag as you did for FCC Au.