VASP¶
The Vienna Ab initio Simulation Package (VASP) performs first principles electronic structure calculation of atomic structures.
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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
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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:
vasp-slurm.sh#!/bin/bash #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
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Submit the Job
In the dirctory containing your job script and input files submit the job to the scheduler:
sbatch vasp-slurm.sh
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Analyze the Output
After the job finishes, VASP will generate several output files including
OUTCAR
,CONTCAR
,OSZICAR
, and possiblyCHGCAR
andWAVECAR
, depending on your calculation. You can analyze these files to obtain results such as the total energy, electronic structure, and optimized geometry.
Resources¶
- VASP Manual: Official wiki.
- VASP Forum: Community support and discussions.