5.9. WIEN2k¶
Attention
WIEN2k is available for users who have a license. If you have the license and want to use WIEN2k, contact our center . After checking the license, WIEN2K is ready for you.
Following version is available.
version |
module |
execution queue |
|---|---|---|
24.1 |
/work/app/WIEN2k/WIEN2k_24.1/run_lapw |
P_030 TP_002 MP_001 CP_001 DP_002 S_001 CS_001 |
Attention
Execute following command in advance.
module load oneapi/2025.0.1
WORKDIR=/work/scratch/$USER/$PBS_JOBID
mkdir -p $WORKDIR
export SCRATCH=$WORKDIR
export TMPDIR=$WORKDIR
export WIENROOT=/work/app/WIEN2k/WIEN2k_24.1
export PATH=$WIENROOT:$PATH
Job Submission Script
#!/bin/sh
#PBS -l select=nodes
#PBS -q queue
#PBS -N jobname
module load oneapi/2025.0.1 2> /dev/null
WORKDIR=/work/scratch/$USER/$PBS_JOBID
mkdir -p $WORKDIR
export SCRATCH=$WORKDIR
export TMPDIR=$WORKDIR
export WIENROOT=/work/app/WIEN2k/WIEN2k_24.1/
export PATH=$WIENROOT:$PATH
cd ${PBS_O_WORKDIR}
wien2k execution script option > output file 2> error file
Example
#!/bin/sh
#PBS -l select=1
#PBS -q P_030
#PBS -N wien2k
module load oneapi/2025.0.1 2> /dev/null
WORKDIR=/work/scratch/$USER/$PBS_JOBID
mkdir -p $WORKDIR
export SCRATCH=${PBS_O_WORKDIR}
export TMPDIR=$WORKDIR
export WIENROOT=/work/app/WIEN2k/WIEN2k_24.1/
export PATH=$WIENROOT:$PATH
cd ${PBS_O_WORKDIR}
run_lapw -p -cc 0.0001 -NI > wien2k.out 2> wien2k.err
You can use k-Point parallelization by using -p option in script file and set up .machines file in the current work directory.
$ cat .machines
1:localhost
1:localhost
1:localhost
1:localhost
1:localhost
1:localhost
1:localhost
1:localhost
1:localhost
1:localhost
1:localhost
1:localhost
1:localhost
1:localhost
1:localhost
granularity:1
extrafine:1
Attention
If you want to run processes in parallel, you need to have the same number of localhost entries in the .machines file as the number of parallel processes.