WIEN2k: An APW+lo program for calculating the properties of solids

Peter Blaha*, Karlheinz Schwarz, Fabien Tran, Robert Laskowski, Georg K.H. Madsen, Laurence D. Marks

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

93 Scopus citations

Abstract

The WIEN2k program is based on the augmented plane wave plus local orbitals (APW+lo) method to solve the Kohn-Sham equations of density functional theory. The APW+lo method, which considers all electrons (core and valence) self-consistently in a full-potential treatment, is implemented very efficiently in WIEN2k, since various types of parallelization are available and many optimized numerical libraries can be used. Many properties can be calculated, ranging from the basic ones, such as the electronic band structure or the optimized atomic structure, to more specialized ones such as the nuclear magnetic resonance shielding tensor or the electric polarization. After a brief presentation of the APW+lo method, we review the usage, capabilities, and features of WIEN2k (version 19) in detail. The various options, properties, and available approximations for the exchange-correlation functional, as well as the external libraries or programs that can be used with WIEN2k, are mentioned. References to relevant applications and some examples are also given.

Original languageEnglish (US)
Article number074101
JournalJournal of Chemical Physics
Volume152
Issue number7
DOIs
StatePublished - Feb 21 2020

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Fingerprint Dive into the research topics of 'WIEN2k: An APW+lo program for calculating the properties of solids'. Together they form a unique fingerprint.

Cite this