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The Vienna Ab initio Simulation Package (VASP) performs first principles electronic structure calculation of atomic structures.

  1. Prepare Input Files

    VASP requires several input files to run a calculation:

    • INCAR: Specifies the calculation parameters.
    • POSCAR: Provides the atomic positions.
    • KPOINTS: Defines the k-point mesh for Brillouin zone sampling.
    • POTCAR: Contains the pseudopotentials for the elements.

    More information about these files and their format can be found in the VASP wiki

  2. Create a Job Script

    To run VASP on the cluster, you need to create a job script for the Slurm scheduler. Below is an example VASP job script:
    #SBATCH -J vasp                 # job name
    #SBATCH -o vasp_output.o%j      # output file name (%j expands to jobID)
    #SBATCH -n 48                   # number of tasks
    #SBATCH -p bsudfq               # partition name
    #SBATCH -t 12:00:00             # time (hh:mm:ss)
    # Print some job details
    echo "Job details:"
    echo "Date: $(date)"
    echo "Hostname: $(hostname -s)"
    echo "Directory: $(pwd)"
    echo "Nodes allocated: $SLURM_JOB_NUM_NODES"
    echo "Tasks allocated: $SLURM_NTASKS"
    echo "Cores per task: $SLURM_CPUS_PER_TASK"
    echo ""
    # Load VASP module
    module load vasp/5.4.4
    # Run VASP
    mpirun vasp_std
  3. Submit the Job

    In the dirctory containing your job script and input files submit the job to the scheduler:

  4. Analyze the Output

    After the job finishes, VASP will generate several output files including OUTCAR, CONTCAR, OSZICAR, and possibly CHGCAR and WAVECAR, depending on your calculation. You can analyze these files to obtain results such as the total energy, electronic structure, and optimized geometry.