prim_axis
Syntax
prim_axis = 0.0 0.5 0.5 0.5 0.0 0.5 0.5 0.5 0.0
- Meaning
Optional transformation from the input cell to a primitive cell, following the same idea as phonopy primitive axes. Use it only when the structure file is not already expressed in the primitive-cell basis expected by pySED.
- Default
None.- Notes
Use only when the input structure cell differs from the primitive cell needed for q-point construction. For this workflow, keep the MD cell consistent and verify the transformed primitive cell printed by pySED.