coflandscaper.ChangeIld

class coflandscaper.ChangeIld[source]

Generate ILD variations by rescaling the layer separation along $z$.

This class scans the interlayer distance (ILD) by rescaling the lattice vector along $z$ while keeping the in‑plane lattice vectors and atomic positions consistent in fractional coordinates. The layer thickness is preserved and the slab is re‑centered in the new unit cell.

Methods

run

Scan interlayer distances and write updated CIFs.
run(input_folder, output_folder, ild_start=3.0, ild_end=4.5, ild_step=0.1)[source]

Scan interlayer distances and write updated CIFs.

Parameters:

  • input_folder (str) – Folder containing input CIF files.

  • output_folder (str) – Destination folder for ILD‑modified CIFs.

  • ild_start (float) – Minimum ILD in Å. Defaults to 3.0.

  • ild_end (float) – Maximum ILD in Å. Defaults to 4.5.

  • ild_step (float) – Step size in Å. Defaults to 0.1.

Raises:

ValueError – If a requested ILD is smaller than the slab thickness.

Return type:

None