It is also necessary to have the following environment variables set in your account's .bashrc initialization file on the WIEN2k server since they are not automatically inserted by the /usr/local/wien2k/userconfig_lapw program that each user runs to set up for WIEN2k operation. The first three are necessary for any client system and the last is specifically needed if you intend to use Windows clients.
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where case-xxx.scf are the Wien2k results for thesupercells. case-xxx.scf has to contain FGLxxx lines withtotal forces. When calculating supercells, the number ofnon-equivalent atoms determined by nn has to match with thenumber of non-equivalent atoms determined by phonopy. Theformer is found to watch case-xxx.struct after nn (it issupposed that case-xxx.struct created by nn is used tocalculate forces), and the later is displayed in the step 1. Anexample is found in example/NaCl-wien2k.
The above procedure with -f option may fail. In this case,Wien2k calculations of case-xxx.scf with P1 symmetry may beused for phonopy testing purpose though it computationallydemands a lot. If phonopy finds that case-xxx.scf arecalculated with P1 symmetry, phonopy handles this as a specialcase. An example is found in example/NaCl-wien2k-P1.
After you login, you should load the wien2k module, and then run the w2web application. It will ask you to pick a port number: in this example the port number is 4660. After pointing your web browser to :4650, you should be able to see w2web's startup screen.
We also provide a simple python script init_dmftpr that creates the input fileinteractively with user input in the shell, when executed in the wien2k run dir.After setting up the case.indmftpr input file, you run:
Note: Since version wien2k-12.1 does not yet implement MPI parallelization. However, it uses the parallelization of Open MP.Your task will use so many processors how many you specify in the qsub command. For example, for two-processor task you submit:
The Wien2K program is used to perform electronic structure calculations of solid materials using Density Functional Theory. More information can be found at the 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 research-computing@uiowa.edu and your HawkID will be added to the wien2k Unix group.
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.
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.
The official build is installed in the user account "wien2k". Access to this account is restricted to users who are member of the unix group "wien2k". The latest version is always linked to the directory /home/wien2k/wien2k. Your setup in your .bashrc could look lile:
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