Quantum Espresso

Owned by Former user (Deleted)
Last updated: Apr 28, 2022

Click Here for the molecular dynamics package ESPResSo

Quantum Espresso 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.

Usage

Versionmodule name
6.5quantum-espresso/6.5
6.6qu6ntum-espresso/6.6


Required modules

  1. intel/20.0.3 OR intel/2021.3.0 (6.6. only)
  2. mvapich2/2.3.4 OR mpich/3.3.2


srun [ espresso code ] [ options ] -in [ input file ] > [ output file ]


PWSCF run 
srun $(which pw.x) -in [ input file ] > [ output file ]


CPMD run 
srun $(which cp.x) -in [ input file ] > [ output file ]


Example

Sample input and submission script is available at /share/Apps/examples/espresso

Important

Quantum Espresso parallelization is optimized using input variables nimages, npool, ntg and ndiag. An incorrect value for these variables will result in loss of performance. Users are expected to run a few benchmarks to obtain optimum value for these variables before running production simulations.

For more information visit https://www.quantum-espresso.org/resources/users-manual