Summary
Source: https://www.quantum-espresso.org/
License: GPL-2.0
Path: /software/qe/<version> (on Mawell)
Documentation: https://www.quantum-espresso.org/resources/users-manual
quantum espresso (qe) is an integrated suite of Open-Source computer codes for electronic-structure calculations and materials modelling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials.
Using qe
To initialize the environment use the module command:
# CPU version # note: # v6.0 is compiled with gcc4 and standard openmpi. # v7.0 is compiled with gcc/9.3 and openmpi/4.0.4 and gcc/9.3-compiled static openblas libraries module load maxwell qe # GPU version: # note: # v7.0 is compiled with nvhpc/2021. config: --with-cuda-runtime=11040 --with-cuda-cc=6.0,7.0,7.5,8.0 --enable-openmp --enable-openacc --with-scalapack=no module load maxwell qe/7.0-cuda