ipot numdens


This card will only change results if used with the OPCONS card. The NUMDENS card sets the number density ni of the atoms of type i specified by potential ipot. The number density is used to calculate the loss function for use with the many-pole model self-energy. By default the number density is estimated using the cluster of atoms provided in the feff.inp file as well as the stoichiometry. If the stoichiometry is not provided, it will be estimated as well based on the cluster provided. In some cases these estimates are inaccurate and a correct number density should be provided. The number is given by ni = Ni/V , where Ni is the total number of atoms in a unit cell, and V is the unit cell volume.

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