Chester 2019

Lectures

• DFT, PW, and PAW: "VASP: The basics(1). DFT, plane waves, PAW, ...".

• electronic convergence, BZ sampling: "VASP: The basics(2). electronic convergence, BZ sampling ...".

• Hybrid functionals: "VASP: Hybrid functionals".

• Dielectric properties: "VASP: Dielectric response. Perturbation theory, linear response, and finite electric fields".

• Beyond DFT: RPA: "VASP: beyond DFT. The Random-Phase-Approximation".

• Performance: "VASP: running on HPC resources".

Environment Setup

The job scripts found in the tutorial tar files (job.sh, doall.sh, etc) work only if the environment variables "vasp_std, vasp_gam, vasp_ncl" are defined. After login, open a Terminal and enter following command

module load vasp
export vasp_std="mpirun -np 8 /lustre/home/y07/vasp5/5.4.4-intel17-mpt214/bin/vasp_std"
export vasp_gam="mpirun -np 8 /lustre/home/y07/vasp5/5.4.4-intel17-mpt214/bin/vasp_gma"
export vasp_ncl="mpirun -np 8 /lustre/home/y07/vasp5/5.4.4-intel17-mpt214/bin/vasp_ncl"

Tutorials

For the beginners: A short introduction to the common Input and Output files.

• Atoms and Molecules
• Simple Bulk Systems
• A bit of Surface Science
• Hybrid Functionals
• Optical Properties and Dielectric Response
• The Random-Phase-Approximation: GW and ACFDT
• The Bethe-Salpeter equation
• Magnetism

Further Examples

Nudge Elastic Band Method and (constrained) Molecular Dynamics

• Liquid Si - Standard MD

• Transition State Search of Ammonia

• Adsorption of H2O on TiO2

Magnetism in NiO

• NiO GGA

• NiO GGA+U

• NiO HSE06

• Estimation of J magnetic coupling

• Including the Spin-Orbit Coupling

• Determining the Magnetic Anisotropy

• Constraining the local magnetic moments

NMR calculations

• alpha-SiO2

• alpha-AlF3