Espresso , Quantum ESPRESSO (opEn-Source Package for Research in Electronic Structure, Simulation, and Optimization), "is an integrated suite of computer codes for electronic-structure calculations and materials modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials (both norm-conserving and ultrasoft)." It is a open-source software and developed by join efforts of the DEMOCRITOS National Simulation Center(Trieste), SISSA (Trieste), the CINECA National Supercomputing Center in Bologna, the Ecole Polytechnique Fédérale de Lausanne, the Université Pierre et Marie Curie, the Princeton University, the Massachusetts Institute of Technology, and Oxford University.
- HPC_ESPRESSO_DIR - installation directory
- HPC_ESPRESSO_BIN - executable directory
- ESPRESSO_PSEUDO - database directory
See Espresso_Configuration for ESPRESSO configuration details.
PBS Script Example
See Espresso_PBS page for Espresso PBS script examples.