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Quantum ESPRESSO

Quantum ESPRESSO is used to perform electronic structure calculations on atomic structures.

  1. Obtain Pseudopotential

    Quantum ESPRESSO requires pseudopotentials for calculations. To download pseudopotentials:

    • Visit: Quantum ESPRESSO Pseudopotentials to get a link to download the pseudopotential for your atom(s) of interest.

    • Use wget to download the pseudopotential via the command line:

      wget [pseudopotential_url]

    Replace [pseudopotential_url] with the actual pseudopotential link.

  2. Prepare Input Files

    Quantum ESPRESSO requires specific input files for calculations. Prepare your input file (e.g., silicon.in) with the necessary parameters for your calculation.

    An example of what the content might look like for Silicon is shown below:

    silicon.in
    &CONTROL
  calculation = 'scf',
  outdir = './',
  prefix = 'silicon',
  pseudo_dir = './',
/
&SYSTEM
  ibrav =  2,
  celldm(1) = 10.26,
  nat =  2,
  ntyp = 1,
  ecutwfc = 30.0,
  ecutrho = 300.0,
/
&ELECTRONS
  conv_thr =  1.0d-8,
/
ATOMIC_SPECIES
  Si  28.0855  Si.pbe-n-kjpaw_psl.1.0.0.UPF
/
ATOMIC_POSITIONS {crystal}
  Si 0.00 0.00 0.00
  Si 0.25 0.25 0.25
/
K_POINTS {automatic}
  4 4 4 0 0 0

  3. Submit a Quantum ESPRESSO job

    Submit your job to the cluster using a SLURM script as follows:

    quantumespresso-slurm.sh
    #!/bin/bash
#SBATCH -J quantum-espresso     # job name
#SBATCH -o qe_out.o%j           # output file name (%j expands to jobID)
#SBATCH -N 1                    # number of nodes
#SBATCH --cpus-per-task 48
#SBATCH -p bsudfq               # partition name
#SBATCH -t 12:00:00             # time (hh:mm:ss)

module load borah-applications quantum-espresso
pw.x < silicon.in > output.out

    Replace silicon.in with your input file's name and output.out with the desired output file's name.

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