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q-e-EPW

Description

q-e-epw website

Quantum ESPRESSO (EPW) is an integrated suite of computer codes for electronic-structure calculations and materials modeling at the nanoscale. This explicit build includes the EPW (Electron-Phonon Wannier) 6.0 package, built CPU-only with GCC.

NOTE: EPW 6.0 has no GPU acceleration of its own (EPW/src/epw.f90 hard-aborts at startup if built with CUDA enabled). Use this module to run epw.x. The CUDA-enabled q-e-epw/6.0 module (nvhpc/26.3 + openmpi/5.0.7) remains useful for the GPU-accelerated pw.x/ph.x steps that precede the EPW step.

Environment Modules

Run module spider q-e-epw to find out what environment modules are available for this application.

Environment Variables

  • HPC_ESPRESSO_DIR - installation directory
  • HPC_ESPRESSO_BIN - executable directory
  • HPC_ESPRESSO_INC - includes directory
  • HPC_ESPRESSO_LIB - libraries directory

Categories

chemistry, modeling