WIEN2k

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Description

WIEN2k website  
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.

WIEN2k License

Please note that WIEN2k is a restricted software. Users who intend to use it must obtain the appropriate license and demonstrate to the Research Computing staff that you are a licensed user before using the software. Please refer to http://www.wien2k.at/order/index.html for WIEN2k license information.

Required Modules

modules documentation

Serial

  • intel
  • wien2k

Parallel

  • intel
  • openmpi
  • wien2k

System Variables

  • WIENROOT - installation root directory
  • STRUCTEDIT_PATH - structure editing program directory
  • OCTAVE_EXEC_PATH - structure editing tool directory
  • EDITOR - preferred editor (vi)
  • PDFREADER - program to read PDF files