Chester 2019

From VASP Wiki

Lectures

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

Allocating Computing Nodes and Environment Setup

An interactive shell should be allocated after login. The following command allocates an interactive node with 8 CPUs for 4 hours

qsub -IVl select=1:ncpus=8,walltime=4:0:0,place=scatter:excl -A y15 

After successful allocation, one has to setup the environment as follows.

To have access to the vasp binaries, the corresponding module has to be loaded into the environment. Furthermore, 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. Enter following commands in the terminal window after login, to setup up the environment.

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.

Further Examples

Nudge Elastic Band Method and (constrained) Molecular Dynamics

Magnetism in NiO

NMR calculations