ESPRESSO¶

Description¶

Quantum ESPRESSO 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). * ESPRESSO_PSEUDO - path to the pseudo directory

Environment Modules¶

Run module spider espresso to find out what environment modules are available for this application.

Environment Variables¶

HPC_ESPRESSO_DIR - installation directory
HPC_ESPRESSO_BIN - executable directory

Categories¶

chemistry, modeling