QUANTUM ESPRESSO

QE 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.

https://www.quantum-espresso.org/

Depedencies

PHDF5

Building QE

Download the source (6.4) with patch for QMCPACK
Use build_qe.sh based on QMCPACK Users Workshop, 2019, to build QE
- Using Intel(R) MPI and PHDF5
cd build; source build_qe.sh