Skip to main content

Questions tagged [q-points]

For questions regarding $\mathbf{q}$-points in the Brillouin zone of phonon calculations.

Filter by
Sorted by
Tagged with
6 votes
1 answer
1k views

Best practice(s) for q-points convergence in phonon density of states calculations

The answer can be a complete description of all the things we must be attentive to while converging q-points. A peculiar thing that I feel contradicted about: Generally, we don't take an equal # of k-...
Hitanshu Sachania's user avatar
6 votes
0 answers
160 views

Odd/even q-point mesh in harmonic phonon density of states (DoS) calculations [closed]

Total DoS for two different q-point grids, $100\times100\times100$ and $101\times101\times101$, are graphed above. The DoS for $63\times63\times63$, $65\times65\times65$, $71\times71\times71$, $72\...
Hitanshu Sachania's user avatar