AllElectronSigma

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AllElectronSigma

Section System::Species
Type float
Default 0.6

Default value for the parameter gaussian_width. This is useful for specifying multiple atoms without specifying the species block. The default value is taken from the recommendation in Phys. Rev. B 55, 10289 (1997).

Note that this is a width in units of the grid spacing, not a length: the Gaussian exponent is $\zeta = 1/(2\sigma^2\delta^2)$ with $\delta$ the spacing. Reducing Spacing at fixed $\sigma$ therefore shrinks the physical size of the nucleus, so a spacing convergence study is not a convergence study of a single Hamiltonian.

It is only used by species_full_gaussian and is ignored for the other all-electron types.


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