rescale_prim
Syntax
rescale_prim = 1
- Meaning
Controls whether pySED reconstructs the primitive cell from the actual trajectory cell. This is useful after NPT relaxation, where the final cell may differ slightly from the ideal
prim_unitcell * supercell_dim.- Default
1.- Notes
This is useful after NPT relaxation. For strict NVT workflows, the trajectory cell should normally match the expected cell.