Nanoscale electronic-structure calculations and materials modeling


Quantum ESPRESSO is a materials modeling program designed for nanoscale materials simulations and electronic structure computation.

Using Quantum ESPRESSO on RCC Resources

Quantum ESPRESSO does not require any module files to be loaded, but any Quantum ESPRESSO command has qe_ prepended, so pp.x will be qe_pp.x on RCC resources. Additionally, the GNU OpenMPI module must be loaded for parallel execution. All Quantum ESPRESSO internal packages are installed:

PWscf (PW), Plane-Wave Self-Consistent Field
CP (CPV), Car-Parrinello Molecular Dynamics
PostProc (PP), post-processing and analysis Tools
PHonon, phonons with Density-Functional Perturbation Theory
PWneb (NEB), Nudged Elastic Band

Documentation for these packages can be found here. When running Quantum EXPRESSO, the mpirun command will be similar to the following form:

mpirun -np [number of processors] qe_pw.x -npool [processors per pool] -inp [input file]

So if we wanted to run 16 processors with 4 processors per pool, we would use

mpirun -np 16 qe_pw.x -npool 4 -inp [input file]

Additionally, the qe_pw.x executable can be replaced with another package's executable such as qe_neb.x. More options and explanations are available here.