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Quantum Espresso 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.
Usage
| Version | module name |
|---|---|
| 6.5 | quantum-espresso/6.5 |
| 6.6 | qu6ntum-espresso/6.56 |
Required modules
- intel/20.0.3 OR intel/2021.3.0 (6.6. only)
- mvapich2/2.3.4 OR mpich/3.3.2
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