The program package Wien2k performs electronic structure calculations of solids using density functional theory (DFT). It is based on the full-potential (linearized) augmented plane-waves ((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. Wien2k was developed at the Institute for Materials Chemistry at the Technical University, Vienna and is available on LRZ platforms with both serial and parallel versions.
Leibniz Supercomputing Centre has licensed Wien2k under an installation and maintenance agreement; under this agreement, usage of the software is only allowed for licensed users of Wien2k.
Before using Wienn2k on the LRZ HPC systems, the following steps must be performed:
The user applies by contacting LRZ HPC support, providing the following information: name, affiliation (working group), Wien2k license number and the user account(s) under which you access the LRZ systems.
LRZ checks back with the Wien2k team whether the license information is valid.
Upon positive feedback, access to the software is given by LRZ.
Setup and access for Wien2k
Linux-Cluster or SuperMUC-NG (SLURM)
#!/bin/bash #SBATCH -o /home/cluster/group/userID/mydir/job%j./%x.%j.%N.out #SBATCH -D /home/cluster/group/userID/mydir/./ #SBATCH -J jobname #SBATCH --time=01:00:00