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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.

Licensing

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:

  1. 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.

  2. LRZ checks back with the Wien2k team whether the license information is valid.

  3. Upon positive feedback, access to the software is given by LRZ.

Setup and access for Wien2k

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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

#SBATCH --ntasksnodes=321-1
#SBATCH --getcpus-userper-envtask=28
#SBATCH ---clusters=mpp1 %ice1 for ICE, uv1 for UV
 ##### SuperMUC-NG use partition instead of clusters: 
 get-user-env
#SBATCH --account=insert your_projectID_here
 clusters=cm2_tiny  
#SBATCH --partition=insert test, micro, general, large or fat
 ### more details for SNG see: https://doku.lrz.de/display/PUBLIC/Job+Processing+with+SLURM+on+SuperMUC-NG
####SNG end##cm2_tiny 
#SBATCH --export=NONE
#SBATCH --mail-type=end
#SBATCH --mail-user=name@domain
module load slurm_setup
# load the wien2k module
module load wien2k
#change to working directory
cd $OPT_TMP/mydirexport
SCRATCH=./TMP_DIR=$SCRATCH/case
# supermuc
cd $TMP_DIR
rm -fr .machines
# for 32 cpus and kpoints (in input file)
nproc=32
#write .machines file
echo '#' .machines
# example for an MPI parallel lapw0
echo 'lapw0:'`hostname`'  
:'$nproc >> .machines
# k-point and mpi parallel lapw1/2
echo '1:'`hostname`':3' >> .machines
echo '1:'`hostname`':3' >> .machines
echo '1:'`hostname`':3' >> .machines
echo '1:'`hostname`':3' >> .machines
echo '1:'`hostname`':3' >> .machines
echo '1:'`hostname`':3' >> .machines
echo '1:'`hostname`':3' >> .machines
echo '1:'`hostname`':3' >> .machines
echo '1:'`hostname`':3' >> .machines
echo '1:'`hostname`':3' >> .machines
echo '1:'`hostname`':2' >> .machines
echo 'granularity:1' >>.machines
echo 'extrafine:1' >>.machines
run_lapw -cc 0.0001 -i 50 -it

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