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Detailed information on using Wien2K can be found in the user's guide that should be available with the research groups that are licensed to use the software. The goal of this page is simply to describe specific information on running Wien2K on the University of Iowa HPC cluster. The first thing that you should do is to load the wien2k module.
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module load wien2k |
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module load WIEN2K |
That will set up the appropriate environment including the path to the wien2k program and other needed environment variables. It will also load any dependent environment modules if needed. In addition to running serially, Wien2K can be run in parallel. There are three modes of parallel jobs. For serial jobs and single machine (k-point parallelization) nothing special needs to be done beyond the normal methods of specifying job parameters for SGE. For jobs that span machines, Wien2K can be run as an MPI program or a hybrid OpenMP/MPI program. Those two modes of parallel operation are not uncommon. Please see the Wien2K page for more information. What makes Wien2K a little different is that it needs a specially formatted host file. We provide those special machines/hosts files via wien2k parallel environments for SGE.
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