#!/bin/bash
#SBATCH --job-name=si-scf
#SBATCH --partition=YOUR_PARTITION
#SBATCH --nodes=1
#SBATCH --ntasks=8
#SBATCH --cpus-per-task=1
#SBATCH --time=00:30:00
#SBATCH --output=slurm-%j.out
#SBATCH --error=slurm-%j.err

# Save the configured script as submit.slurm INSIDE the calculation directory.
# Submit after cd into that directory, where all four input files are present.
# For SOC/noncollinear tasks, replace BOTH vasp_std commands below with vasp_ncl.
set -euo pipefail
: "${SLURM_SUBMIT_DIR:?Submit through sbatch after editing placeholders}"
cd "$SLURM_SUBMIT_DIR"
module load YOUR_VASP_MODULE
export OMP_NUM_THREADS=1
for f in INCAR POSCAR KPOINTS POTCAR; do
  test -s "$f" || { printf 'Missing or empty input: %s\n' "$f" >&2; exit 1; }
done
command -v vasp_std >/dev/null
sha256sum INCAR POSCAR KPOINTS POTCAR > inputs.sha256
srun vasp_std > vasp.out 2>&1