WIEN2k¶

The WIEN2k package is a computer program written in Fortran which performs quantum mechanical calculations on periodic solids. It uses the full-potential augmented plane-wave and local-orbitals [FP-APW+lo] basis set to solve the Kohn–Sham equations of density functional theory.

Licensing¶

WIEN2k is available only to users who already have an existing WIEN2k license. If you need to use WIEN2k, please, send your license information to support-hpc@dipc.org.

Once we confirm the validity of the license we grant you access to WIEN2k binaries.

Usage¶

WIEN2k Module¶

WIEN2k has to be loaded using Lmod prior to running it.

$ module load WIEN2k

Once the module has been loaded you will need to set some enviroment variables:

You can also list all available versions using Lmod's spider command:

$ module spider WIEN2k
--------------------------------------------------------
  WIEN2k:
---------------------------------------------------------
    Description:
      The program package WIEN2k allows 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 among the most accurate 
      schemes for band structure calculations. WIEN2k is an all-electron
      scheme including relativistic effects and has many features.

     Versions:
        WIEN2k/17.1-intel-2017a
        WIEN2k/19.1-intel-2019a

---------------------------------------------------------
  For detailed information about a specific "WIEN2k" module 
  (including how to load the modules) use the module's full name.
  For example:

     $ module spider WIEN2k/19.1-intel-2019a
---------------------------------------------------------

How to run WIEN2k¶

Submission scripts should contain the following lines to run WIEN2k:

Batch script for a parallel execution of WIEN2k

#!/bin/bash
#SBATCH --qos=regular
#SBATCH --job-name=WIEN2k_job
#SBATCH --mem=200gb
#SBATCH --cpus-per-task=1
#SBATCH --nodes=2
#SBATCH --ntasks-per-node=48
#SBATCH --output=%x-%j.out
#SBATCH --error=%x-%j.err

module load WIEN2k/19.1-intel-2019a


# Generate the .machines file needed for parallel execution
gen.machines

# Run your WIEN2k command
run_lapw -p -scratch $SLURM_SUBMIT_DIR -NI