M Quack said:I don't know Wien2k, but the usual convention is to specify XYZ in units of the unit cell vectors abc.
An easy way to check is to use a small, primitive low-symmetry cell, calculate whatever you calculate, and then to double a lattice parameter and add a basis e.g. at (1/2,0,0) for a-->2a. The result should be the same.
If not, you are not using the correct convention.
Wien2k is a computer program used for performing electronic structure calculations on crystalline materials.
Wien2k uses the full potential linearized augmented plane wave (FP-LAPW) method to determine the atomic bases in a unit cell. This method takes into account the full potential of the crystal lattice and uses a combination of plane waves and augmented waves to accurately represent the electronic structure of the material.
The accuracy of Wien2k's determination of atomic bases can be affected by several factors, including the choice of exchange-correlation functional, the size of the basis set, and the quality of the crystal structure input.
Wien2k is designed to work with crystalline materials, so it is not suitable for amorphous or disordered materials. However, it can be used for a wide range of crystal structures, including metals, semiconductors, and insulators.
Wien2k is commonly used in materials science research to study the electronic and magnetic properties of materials, such as band structures, density of states, and magnetic moments. It is also used in the development of new materials for various applications in fields such as electronics, energy storage, and catalysis.