Quantum Espresso


It is an integrated suite of Open-Source computer codes for electronic-structure calculations and materials modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials.To know more information, click here.

Available Versions:

  • 6.1.0

Built on: GNU Programming Enviornment-6.0.4

To load the module

module load espresso/6.1/gcc-6.1.0

To check Environmental paths

module show espresso/6.1/gcc-6.1.0

Executable Binary : pw.x

Note : Mention OMP_NUM_THREADS to 1 (or more if needed) – do not leave as default in the job script.

Report Problems to:

If you encounter any problem in using this software please contact System Administrators in #103