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

2020/02/19 by Peter Blaha, Karlheinz Schwarz, Fabien Tran +3 · 28 citations
Chemistry · Materials Science · #Inorganic Fluorides and Related Compounds #Thermal Expansion and Ionic Conductivity #X-ray Diffraction in Crystallography

paper · pdf · doi:10.1063/1.5143061

openalex publication_date 2020/02/19 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/31

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.

Citations

• Full-potential, linearized augmented plane wave programs for crystalline systems
• Van der Waals Density Functional for General Geometries
• New Method for Calculating the One-Particle Green's Function with Application to the Electron-Gas Problem
• <i>VESTA 3</i> for three-dimensional visualization of crystal, volumetric and morphology data
• Electronic structure calculations of solids using the WIEN2k package for material sciences
• Semiempirical GGA‐type density functional constructed with a long‐range dispersion correction
• DFT calculations of solids with LAPW and WIEN2k
• A consistent and accurate<i>ab initio</i>parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
• Electronic structure calculations using dynamical mean field theory
• Effect of the damping function in dispersion corrected density functional theory
• Electronic structure of solids with WIEN2k
• Density-functional thermochemistry. III. The role of exact exchange
• Self-Consistent Equations Including Exchange and Correlation Effects

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