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WIEN2k

WIEN2k is an all-electron full-potential linearised augmented plane-wave (LAPW+lo) code for DFT calculations of periodic solids, known for its accuracy in treating core and valence electrons on equal footing.

Licensing

WIEN2k requires a valid license. Send your license details to support-hpc@dipc.org so we can verify it and grant you access to the binaries.

Loading the module

module load WIEN2k/23.2-intel-2023a

To see all installed versions across clusters, check the software catalog or run module spider WIEN2k.

Expand to see all available modules on each cluster
WIEN2k/21.1-intel-2021b WIEN2k/23.2-intel-2021b
WIEN2k/17.1-intel-2019b WIEN2k/19.2-intel-2020b WIEN2k/21.1-intel-2021a
WIEN2k/21.1-intel-2021b WIEN2k/23.2-intel-2021b
WIEN2k/17.1-intel-2017a WIEN2k/19.1-intel-2019a WIEN2k/19.1-intel-2019a-bugged
WIEN2k/21.1-intel-2021a

Batch job example

wien2k.slurm
#!/bin/bash
#SBATCH --qos=regular
#SBATCH --job-name=wien2k
#SBATCH --nodes=2
#SBATCH --ntasks-per-node=48
#SBATCH --cpus-per-task=1
#SBATCH --mem=200G
#SBATCH --time=48:00:00
#SBATCH --output=%x.%j.out
#SBATCH --error=%x.%j.err

module load WIEN2k/23.2-intel-2023a

# Generate the .machines file required for parallel execution
gen.machines

run_lapw -p -scratch $SLURM_SUBMIT_DIR -NI

The .machines file

WIEN2k uses its own .machines file for parallel task distribution instead of relying on srun. The gen.machines helper script generates this file automatically from the SLURM allocation. If gen.machines is not available in your version, create the file manually following the WIEN2k parallel guide.

See also