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Solid Si Test

A basic test for solid-state functionality using Silicon.

System

  • Crystal: Silicon (Diamond structure).
  • Cell: 2-atom primitive cell or larger supercell.
  • Pseudopotential: BFD or similar.

Workflow

  1. Supercell: Use a \(2 \times 2 \times 2\) supercell (64 atoms) for a realistic test.
  2. Check: Verify that the code runs without memory errors and produces a stable energy trace.