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.
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http://dx.doi.org/10.1063/1.5143061 | DOI Listing |
Pan Afr Med J
July 2024
Pole of Microbiology, Pasteur Institute, Dakar, Senegal.
J Mol Model
March 2023
Centre for High Energy Physics, Quaid-e-Azam Campus, University of the Punjab, Lahore, 54590, Pakistan.
Context: In this work, a comprehensive study concerning the physical properties of ternary alloys system (AlPBi) at different concentrations is presented. The obtained results from our first-principle calculations are compared with previously reported studies in the literature and discussed in detail. Our computed results are found in a nice agreement where available with earlier reported results.
View Article and Find Full Text PDFRSC Adv
January 2023
Department of Experimental Physics and Information-Measuring Technology, Lesya Ukrainka Volyn National University 13 Voli Avenue 43025 Lutsk Ukraine.
The electronic and optical properties of an AgGaGeS crystal were studied by first-principles calculations, where the full-potential augmented plane-wave plus local orbital (APW+lo) method was used together with exchange-correlation pseudopotential described by PBE, PBE+, and TB-mBJ+ approaches. To verify the correctness of the present theoretical calculations, we have measured for the AgGaGeS crystal the XPS valence-band spectrum and the X-ray emission bands representing the energy distribution of the electronic states with the biggest contributions in the valence-band region and compared them on a general energy scale with the theoretical results. Such a comparison indicates that, the calculations within the TB-mBJ+ approach reproduce the electron-band structure peculiarities (density of states - DOS) of the AgGaGeS crystal which are in fairly good agreement with the experimental data based on measurements of XPS and appropriate X-ray emission spectra.
View Article and Find Full Text PDFJ Mol Model
December 2022
Department of Physics, K.N. Govt. P.G. College, Gyanpur, Bhadohi, 221304, UP, India.
Understanding the physical properties of a material is crucial to know its applicability for practical applications. In this study, we investigate the phase stability, elastic, electronic, thermal, and optical properties of the ternary alloying of the scandium and yttrium nitrides (ScYN) for different compositions. To do so, we apply a "density functional theory (DFT)" based scheme of calculations named as "full potential (FP) linearized (L) augmented plane wave plus local orbitals (APW + lo) method" realized in the WIEN2k computational package.
View Article and Find Full Text PDFJ Phys Condens Matter
May 2021
Condensed Matter Physics and Materials Science Department, Brookhaven National Laboratory, Upton, NY 11973, United States of America.
The atomic forces formulation based on the Dirac-Kohn-Sham equation and the flexible (APW + lo/LAPW) + LO basis set is presented. The formulation was implemented in the code FlapwMBPT and allows a user to easily switch between different basis functions of the augmentation type (APW or LAPW) and between different kind of local orbitals. Similar to the work (2015035105), the implementation takes into account small discontinuities of the wave functions, density, and potential at the muffin-tin sphere boundaries.
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