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AOThreshold

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AOThreshold

Section Atomic Orbitals
Type float
Default 0.01

Determines the threshold used to compute the radius of the atomic orbitals for DFT+U and for Wannier90. This radius is computed by making sure that the absolute value of the radial part of the atomic orbital is below the specified threshold. This value should be converged to be sure that results do not depend on this value. However increasing this value increases the number of grid points covered by the orbitals and directly affect performances.

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