Instructions
- add
module load vasp/5.4.4
to your.bashrc
file and reload it or reconnect - run file
00_make_molecule.py
by runningpython3 00_make_molecule.py
- verify that the file
start.traj
was created - run the second file with slurm by typing
sbatch 01_submit_job.py
(you might need a init.py file for kultools.py to be recognized as a module). - Check the
job.out
andjob.err
files for errors