Discussion Overview
The discussion revolves around the specification of atomic positions within a unit cell in the Wien2k software. Participants are exploring whether the X, Y, Z components correspond to the unit cell vectors (a, b, c) or to a Cartesian coordinate system. The inquiry includes considerations of conventions used in defining these coordinates.
Discussion Character
- Exploratory
- Technical explanation
- Debate/contested
Main Points Raised
- One participant questions whether the X, Y, Z components in Wien2k correspond to the unit cell vectors (a, b, c) or to Cartesian coordinates.
- Another participant suggests that the usual convention is to specify XYZ in units of the unit cell vectors a, b, c.
- A proposed method to verify this involves using a primitive low-symmetry cell and checking the results after modifying the lattice parameters.
- A later reply confirms that the XYZ coordinates are indeed in units of the unit cell vectors a, b, c.
Areas of Agreement / Disagreement
There is no explicit consensus on the initial question, but one participant confirms the understanding that XYZ are in units of the unit cell vectors. The initial uncertainty remains regarding the interpretation of the coordinates.
Contextual Notes
The discussion does not resolve the initial query about the conventions used in Wien2k, and the verification method proposed relies on assumptions about the behavior of the software.