Introduction to Density Functional Theory [Part Two] Setting up a VASP Calculation
Channel: Matt Timm, PhD
Date: 2021-11-05

An introductory course to performing DFT Calculations. This video should provide the necessary information to set up a VASP calculation to determine the lattice constant of an FCC crystal.


References:
Scholl, D. S.; Steckel, J. A. Density Functional Theory: A practical Introduction; John Wiley & Sons, Inc., 2009; pp 35-41, 50-61, 63-65.

Monkhorst-Pack k points method:
Monkhorst, H. J.; Pack, J. D. Special points for Brillouin-zone integrations. Phys. Rev. B 1976, 13, 5188-5192.

Projector augmented wave method:
Blöchl, P. E. Projector augmented-wave method. Phys. Rev. B 1994, 50, 17953-17979.
Kresse, G.; Joubert, D. From ultrasoft pseudopotentials to the projector augmented-wave method. Phys. Rev. B 1999, 59, 1758-1775.

Vienna Ab Initio Simulation Package:
https://www.vasp.at/wiki/index.php/The_VASP_Manual
https://www.vasp.at/wiki/index.php/INCAR
https://www.vasp.at/wiki/index.php/KPOINTS
https://www.vasp.at/wiki/index.php/POSCAR
https://www.vasp.at/wiki/index.php/POTCAR 
https://www.vasp.at/wiki/index.php/PAW_method

SciNet Job Submission:
https://docs.scinet.utoronto.ca/index.php/Slurm