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Supercell Construction

QMC calculations for solids are typically performed on supercells to reduce finite-size effects.

Overview

A supercell is a multiple of the primitive unit cell. For example, a \(2 \times 2 \times 2\) supercell contains 8 times the number of atoms of the primitive cell.

Input Configuration

The lattice vectors and atomic positions are defined in the input.

load lattice box.txt
OR

%block lattice
  10.0  0.0   0.0
  0.0  10.0   0.0
  0.0   0.0  10.0
%endblock

Tools

External tools (like ase or pymatgen) are often used to generate the supercell geometry and convert it to CHAMP format.