Pittsburgh Supercomputing Center 

Advancing the state-of-the-art in high-performance computing,
communications and data analytics.

Quantum Espresso

Quantum ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials (both norm-conserving and ultrasoft).

Quantum Espresso can do:

  • Ground-state calculations
  • Structural optimizations
  • Ab-inito molecular dynamics
  • Response properties
  • Spectroscopic properties
  • Quantum transport

Installed on blacklight.

Blacklight Usage

  1. Copy the necessary pseudopotential files from the Quantum Espresso website.

    You will need the pseudopotential files for the elements you are interested in. You can get them from the Quantum Espresso web site at http://www.quantum-espresso.org/pseudo.php.

  2. Create a script containing commands which:
    1. Set up the module command.
    2. Load the Quantum Espresso module.
      module load QuantumEspresso
    3. Define $PSEUDO_DIR to be where you stored the pseudopotential files. Quantum Espresso will look for this environment variable when it is executing.
      export PSEUDO_DIR=your-pseudo-directory    # for sh
      setenv PSEUDO_DIR your-pseudo-directory   # for csh
    4. Define $TMP_DIR to be $SCRATCH so Quantum Espresso has a large space to write intermediate files.
      export TMP_DIR=$SCRATCH   # for sh
      setenv TMP_DIR $SCRATCH    # for csh
    5. Execute the code with a command like
      mpirun -np $PBS_NCPUS $QuantumEspresso/bin/executable < input > output
  3. Submit the script using the qsub command.