prim_unitcell

Syntax

prim_unitcell = 3.11905 0 0 -1.55952 2.70117 0 0 0 12.6227
Meaning

Primitive-cell lattice vectors in Angstrom. Write the three lattice vectors as nine ordinary decimal numbers, and pySED reshapes them into a 3 by 3 matrix.

Default

No useful default. Set it explicitly.

Notes

The rows are lattice vectors. Use the primitive cell consistent with basis.in and supercell_dim.

This parameter does not support fractional strings such as 1/3 or 1/2. Use decimal values instead, for example 0.3333333333 or 0.5. Fraction input is supported for q_path, but not for prim_unitcell.

Back to Parameter Index