We can obtain a energy band structure of a crystal from a DFT calculation in Vasp. Each point in each band represents an energy eigenvalue with a corresponding wave function from the Schrödinger equation. I want to choose a specific K-point in the Brillouin zone for a specific band and investigate the symmetry of the corresponding wave function.
Supposedly, I can obtain the wave function from the
WAVECAR file. It should yield a number of coefficients which can be used to construct the wave function from the basis functions used in the calculations. However, I do not need the full wave function. I only want to know the symmetry of the function. If my basis was small, I could easily identify the symmetry by inspection, but with hundreds (?) of coefficients this seems difficult.
How can I find the symmetry of the wave function from my VASP calculation? Please, also let me know if it seems like I am asking the wrong question.
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