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.
Highlights
Quantum mechanical calculations play a central role in understanding the properties of materials and, increasingly, predicting the properties of new materials
Where the sum runs over occupied valence (v) and unoccupied conduction (c) bands and k points and the electron–hole Hamiltonian consists of three terms, He = Hdiag + Hdir + Hx, which are given by [x = (r, σ)], Hvdcikag,v′c′k′ =δvv′ δcc′ δkk′, (51)
We have reviewed the widely used WIEN2k code, which is based on the augmented plane wave plus local orbitals (APW+lo) method to solve the Kohn and Sham3 (KS) equations of density functional theory (DFT)
Summary
Quantum mechanical calculations play a central role in understanding the properties of materials and, increasingly, predicting the properties of new materials. This was taken a step further by Freeman and collaborators who made the LAPW method a full-potential all-electron total energy method.[12,13] This LAPW method formed the basis for the original WIEN code.[14] the LAPW method had the drawback that only one principal quantum number per angular momentum l could be described and failed to give reliable results for all elements on the left of the periodic table because these atoms require a proper description of shallow core states (semi-core) and valence states at the same time (e.g., 1s and 2s in Li or 3sp and 4sp in Ti).
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