Requests for technical support from the VASP group should be posted in the VASP-forum.
IOP Chester 2019
- DFT, PW, and PAW: "VASP: The basics. DFT, plane waves, PAW, ...".
- Hybrid functionals: "VASP: Hybrid functionals".
- Beyond DFT: RPA: "VASP: beyond DFT. The Random-Phase-Approximation".
- Geometry optimization: Tutorial on geometry optimisation by Dr. Jonathan Skelton.
- Surfaces and interfaces by Dr. Alberto Roldan.
- Electronic structure of materials surfaces and interfaces by Dr. Theodoros Papadopoulos.
- Performance: "VASP: running on HPC resources".
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 90 minutes
qsub -A y15 -q <queue> -IVl select=1:ncpus=8,walltime=01:30:00,place=scatter:excl
R1179799 for the 14:00-15:30 and
R1171601 for the 16:00-17:30 session, respectively.
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/5.4.4-intel18-impi18-wannier90_1.2 export vasp_ncl="mpirun -ppn 8 -np 8 /lustre/home/y07/vasp5/5.4.4-intel18-impi18/bin/vasp_ncl" export vasp_gam="mpirun -ppn 8 -np 8 /lustre/home/y07/vasp5/5.4.4-intel18-impi18/bin/vasp_gam" export vasp_std="mpirun -ppn 8 -np 8 /lustre/home/y07/vasp5/5.4.4-intel18-impi18/bin/vasp_std"
Alternative to an interactive shell, one may submit jobs to the cluster as follows
where the jobfile "vasp.job" reads
#!/bin/bash --login #PBS -N VASP-Test #PBS -l select=1:ncpus=36 #PBS -l place=scatter:excl #PBS -l walltime=00:30:00 #PBS -A y15 cd $PBS_O_WORKDIR module load vasp mpiexec_mpt -ppn 36 -n 36 vasp_std | tee vasp.out
Install sumo for post processing
Sumo can be used to plot band structures and density of states. A local installation is possible with following commands
module load anaconda/python3 pip install --user --upgrade pip pip3 install --user --upgrade scipy pip3 install --user --upgrade numpy pip3 install --user sumo
All tutorial files can be extracted to your home folder as follows
cd ~ ; mkdir examples cd ~/examples cp /lustre/home/shared/VASP_Workshop_Chester/examples.tgz . tar -xvf examples.tgz
Electronic structure examples are located on the following folder on cirrus:
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