[Solved] find inequivalent k-points for phonon calculation?
Posted: Fri Jul 13, 2012 7:37 pm
Hello Users/Developers:
In order to calculation phonon dispersion, I may need to find all the inequivalent k-points as the qpt to obtain dynamical matrices, and then obtain the dispersion by anaddb. I obtained the k-points by calculating ground state and use the "kpt" output. However, when merging it, they are merged into one block! which means they are equivalent! Am I doing something wrong? Can anyone tell me that how to get the inequivalent q points? Many thanks,
In order to calculation phonon dispersion, I may need to find all the inequivalent k-points as the qpt to obtain dynamical matrices, and then obtain the dispersion by anaddb. I obtained the k-points by calculating ground state and use the "kpt" output. However, when merging it, they are merged into one block! which means they are equivalent! Am I doing something wrong? Can anyone tell me that how to get the inequivalent q points? Many thanks,