WIEN2k
The program package WIEN2k allows to perform electronic structure calculations of solidsusing density functional theory (DFT). It is based on the full-potential (linearized) augmented plane-wave((L)APW) + local orbitals (lo) method, one among the most accurate schemes for band structure calculations.WIEN2k is an all-electron scheme including relativistic effects and has many features.
Available modules
The overview below shows which WIEN2k installations are available per target architecture in the HPCC module system, ordered based on software version (new to old).
To start using WIEN2k, load one of these modules using a module load command like:
1 | |
(This data was automatically generated on Thu, 29 May 2025 at 12:00:16 EDT)
| neoverse_v1 | generic | zen2 | zen3 | zen4 | haswell | skylake_avx512 | |
|---|---|---|---|---|---|---|---|
| Grace Nodes | everywhere (except Grace nodes) | amd20 | amd22 | amd24 | intel16 | intel18,amd20-v100,amd21,intel21 | |
| WIEN2k/23.2-intel-2023a | - | x | - | - | - | - | - |