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.
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In DFT, the Kohn-Sham orbitals $\psi_n,\mathbfk$ are expanded as a linear combination of plane waves: $$ \psi_n,\mathbfk(\mathbfr) = \sum_\mathbfG c_n,\mathbfk(\mathbfG) e^i(\mathbfk+\mathbfG)\cdot\mathbfr $$ where $\mathbfG$ is a reciprocal lattice vector. The summation is truncated such that the kinetic energy $\frac\hbar^22m|\mathbfk+\mathbfG|^2$ does not exceed the cutoff energy $E_cut$. ecut crack
First-principles calculations based on Density Functional Theory (DFT) have become indispensable for understanding material behavior at the atomic scale. In the plane-wave pseudopotential implementation, the choice of basis set size, governed by the kinetic energy cutoff ($E_cut$), represents a critical trade-off between computational cost and accuracy.
"Cracks" are one of the primary delivery methods for . eCut for CorelDRAW eCut for CorelDRAW - Main When the simulation cell shape changes (as in
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The Influence of the Plane-Wave Cutoff Energy ($E_cut$) on Stress Distribution and Mechanical Failure in Density Functional Theory: A Study of "Ecut Cracking" in Brittle Materials