PseudopotentialEnergyTolerance

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PseudopotentialEnergyTolerance

Section System::Species
Type float
Default 0.005

For some pseudopotentials, Octopus can select the grid spacing automatically so that the discretization error when calculating the total energy is below a certain threshold. This variable controls the value of that threshold. Note that other quantities of interest might require a different spacing to be considered converged within a similar threshold.


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