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When the simulation cell shape changes (as in strain calculations), the reciprocal lattice vectors change. If the basis set is defined by a fixed $E_cut$, the number of plane waves changes discontinuously with cell volume. This leads to an artifact known as Pulay stress—a spurious contribution to the stress tensor.

Calculations were performed using a standard DFT code (e.g., VASP or Quantum ESPRESSO) with PBE-GGA exchange-correlation functional. Norm-conserving pseudopotentials were employed to heighten the sensitivity to $E_cut$. ecut crack

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Figure 1 (hypothetical) displays the stress-strain curves for Silicon. Calculations were performed using a standard DFT code (e