WIEN2k 24.1-intel-2023a

The program package WIEN2k allows to perform electronic structure calculations of solids using 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.

Accessing WIEN2k 24.1-intel-2023a

To load the module for WIEN2k 24.1-intel-2023a please use this command on the BEAR systems (BlueBEAR and BEAR Cloud VMs):

📋 module load bear-apps/2023a
module load WIEN2k/24.1-intel-2023a

BEAR Apps Version

2023a

Architectures

EL8-emeraldrapids — EL8-icelake — EL8-sapphirerapids

The listed architectures consist of two parts: OS-CPU. The OS used is represented by EL and there are several different processor (CPU) types available on BlueBEAR. More information about the processor types on BlueBEAR is available on the BlueBEAR Job Submission page.

More Information

For more information visit the WIEN2k website.

Dependencies

This version of WIEN2k has a direct dependency on: DFT-D3/3.2.0-intel-2023a ELPA/2023.05.001-intel-2023a FFTW.MPI/3.3.10-iimpi-2023a intel/2023a libxc/6.2.2-intel-compilers-2023.1.0 Perl/5.36.1-GCCcore-12.3.0 Python/3.11.3-GCCcore-12.3.0

Last modified on 16th June 2026