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The exact energy at which the HOPS becomes pinned is somewhat influenced by the applied broadening factors in the Methfessel-Paxton occupation scheme. The error of HOPS pinning position is, however, expected to be within 0.05 eV (see test calculations described in the Supporting Information).
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In those calculations, the geometries at reduced coverage are not reoptimized because this i) would overstretch the limits of present computational capacities and ii) is not useful for the points discussed here as the main change in geometry would be a severe increase of the tilt angle.
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51
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This factor is 4.0 in the literature [23] as Cartesian-coordinate optimized geometries have been used. As the internal-coordinate optimization mainly affects the tilt angle, this influences the depolarization strength
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This factor is 4.0 in the literature [23] as Cartesian-coordinate optimized geometries have been used. As the internal-coordinate optimization mainly affects the tilt angle, this influences the depolarization strength.
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