WIEN2kis used to perform electronic structure calculations of solids using density functional theory (DFT). It is based on the full-potential (linearized) augmented plane-wave ((L)APW) + local orbitals (lo) method, one of the most accurate schemes for band structure calculations. WIEN2k is an all-electron scheme, including relativistic effects, and has many features.

Versions and Availability


Softenv Keys for wien2k on supermike2
Machine Version Softenv Key
supermike2 11.1 +wien2k-11.1-intel-13.0-openmpi-1.6.2
supermike2 14.1 +wien2k-14.1-intel-13.0-mvapich2-1.9
supermike2 14.1 +wien2k-14.1-intel-13.0-openmpi-1.6.2

▶ Softenv FAQ?

The information here is applicable to LSU HPC and LONI systems.



A user may choose between using /bin/bash and /bin/tcsh. Details about each shell follows.


System resource file: /etc/profile

When one access the shell, the following user files are read in if they exist (in order):

  1. ~/.bash_profile (anything sent to STDOUT or STDERR will cause things like rsync to break)
  2. ~/.bashrc (interactive login only)
  3. ~/.profile

When a user logs out of an interactive session, the file ~/.bash_logout is executed if it exists.

The default value of the environmental variable, PATH, is set automatically using SoftEnv. See below for more information.


The file ~/.cshrc is used to customize the user's environment if his login shell is /bin/tcsh.


SoftEnv is a utility that is supposed to help users manage complex user environments with potentially conflicting application versions and libraries.

System Default Path

When a user logs in, the system /etc/profile or /etc/csh.cshrc (depending on login shell, and mirrored from csm:/cfmroot/etc/profile) calls /usr/local/packages/softenv-1.6.2/bin/ to set up the default path via the SoftEnv database.

SoftEnv looks for a user's ~/.soft file and updates the variables and paths accordingly.

Viewing Available Packages

The command softenv will provide a list of available packages. The listing will look something like:

$ softenv
These are the macros available:
*   @default
These are the keywords explicitly available:
+amber-8                       Applications: 'Amber', version: 8 Amber is a
+apache-ant-1.6.5              Ant, Java based XML make system version: 1.6.
+charm-5.9                     Applications: 'Charm++', version: 5.9 Charm++
+default                       this is the default environment...nukes /etc/
+essl-4.2                      Libraries: 'ESSL', version: 4.2 ESSL is a sta
+gaussian-03                   Applications: 'Gaussian', version: 03 Gaussia
... some stuff deleted ...
Managing SoftEnv

The file ~/.soft in the user's home directory is where the different packages are managed. Add the +keyword into your .soft file. For instance, ff one wants to add the Amber Molecular Dynamics package into their environment, the end of the .soft file should look like this:



To update the environment after modifying this file, one simply uses the resoft command:

% resoft

The command soft can be used to manipulate the environment from the command line. It takes the form:

$ soft add/delete +keyword

Using this method of adding or removing keywords requires the user to pay attention to possible order dependencies. That is, best results require the user to remove keywords in the reverse order in which they were added. It is handy to test out individual keys, but can lead to trouble if changing multiple keys. Changing the .soft file and issuing the resoft is the recommended way of dealing with multiple changes.


WIEN2k is normally run via a PBS batch job.

▶ Open Example?

Sample PBS Script

The example assumes a wien2k softenv key has been set using MVAPICH. The following script was provided by one of our users and should be used as a template.

#PBS -A your_allocation
# specify the allocation. Change it to your allocation
#PBS -q checkpt
# the queue to be used. 
#PBS -l nodes=1:ppn=4
# Number of nodes and processors, On QB2, use ppn=20
#PBS -l walltime=1:00:00
# requested Wall-clock time.
#PBS -o wien2k_output
# name of the standard out file to be "g09_output".
#PBS -j oe
# standard error output merge to the standard output file.
#PBS -N wien2k_test
# name of the job (that will appear on executing the qstat command).
# cd to the directory with Your input file

#start creating .machines 
#modify the cut command according to the cluster you are running on
# the following example is for eric where the compute nodes
# have a 7 character hostname such as eric001
cat $PBS_NODEFILE >.machines_current
set aa=`wc .machines_current`
echo '#' > .machines

# example for an MPI parallel lapw0 
echo -n 'lapw0:' >> .machines
set i=1
while ($i < $aa[1] )
  echo -n `cat $PBS_NODEFILE |head -$i | tail -1` ' ' >>.machines
  @ i ++
echo  `cat $PBS_NODEFILE |head -$i|tail -1` ' ' >>.machines

#example for k-point parallel lapw1/2
set i=1
while ($i <= $aa[1] )
  echo -n '1:' >>.machines
  head -$i .machines_current |tail -1 >> .machines
  @ i ++
echo 'granularity:1' >>.machines
echo 'extrafine:1' >>.machines

#define here your WIEN2k command

 runsp_lapw -p -i 40 -cc 0.0001 -I

The script is submitted using qsub:

$ qsub script_name

▶ QSub FAQ?

Portable Batch System: qsub


All HPC@LSU clusters use the Portable Batch System (PBS) for production processing. Jobs are submitted to PBS using the qsub command. A PBS job file is basically a shell script which also contains directives for PBS.

$ qsub job_script

Where job_script is the name of the file containing the script.

PBS Directives

PBS directives take the form:

#PBS -X value

Where X is one of many single letter options, and value is the desired setting. All PBS directives must appear before any active shell statement.

Example Job Script
 # Use "workq" as the job queue, and specify the allocation code.
 #PBS -q workq
 #PBS -A your_allocation_code
 # Assuming you want to run 16 processes, and each node supports 4 processes, 
 # you need to ask for a total of 4 nodes. The number of processes per node 
 # will vary from machine to machine, so double-check that your have the right 
 # values before submitting the job.
 #PBS -l nodes=4:ppn=4
 # Set the maximum wall-clock time. In this case, 10 minutes.
 #PBS -l walltime=00:10:00
 # Specify the name of a file which will receive all standard output,
 # and merge standard error with standard output.
 #PBS -o /scratch/myName/parallel/output
 #PBS -j oe
 # Give the job a name so it can be easily tracked with qstat.
 #PBS -N MyParJob
 # That is it for PBS instructions. The rest of the file is a shell script.
 #   1. Copy the necessary files from your home directory to your scratch directory.
 #   2. Execute in your scratch directory.
 #   3. Copy any necessary files back to your home directory.

 # Let's mark the time things get started.


 # Set some handy environment variables.

 export HOME_DIR=/home/$USER/parallel
 export WORK_DIR=/scratch/myName/parallel
 # Set a variable that will be used to tell MPI how many processes will be run.
 # This makes sure MPI gets the same information provided to PBS above.

 export NPROCS=`wc -l $PBS_NODEFILE |gawk '//{print $1}'`

 # Copy the files, jump to WORK_DIR, and execute! The program is named "hydro".

 cp $HOME_DIR/hydro $WORK_DIR
 mpirun -machinefile $PBS_NODEFILE -np $NPROCS $WORK_DIR/hydro

 # Mark the time processing ends.

 # And we're out'a here!

 exit 0


Last modified: August 22 2017 15:10:53.