The Wien2K program is used to perform electronic structural calculations of solid materials using Density Functional Theory. More information can be found at Wien2K Web site. In order to use Wien2K you must be part of a research group that has purchased a license for the program. If you are in such a group then send a message to hpc-sysadmins@iowa.uiowa.edu and your HawkID will be added to the wien2k Unix group.
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Sample Wien2k job script
#!/bin/bash##$ -N w2k_job##$ -cwd#$ -pe mpi 24module load wien2kcd ~/wien2k_job_dir# copy the machines file incp $TMPDIR/machines.wien2k-mpi .machines# Use -p to specify a parallel calculationrunsp_lapw -p |