Computational Lab 3
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 /home/fri/lab_files_2022/lab3/Compare_unit_cell. Copy it to your ~/lab3 directory-
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.
- 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.