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I feel the values of the partial charges in Job.out are somewhat strange ?

April 26, 2017Charges feel partial somewhat Strange values

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I feel the values of the partial charges in Job.out are somewhat strange ?

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VASP evaluates charges only within a specific radius – the Wigner-Seitz (WS) radius. The total charge is the sum of all WS spheres and the contribution from the interstitial space. You can set the WS radius for each atom by specifying the parameter RWIGS in the Add to Input panel of the VASP user interfaces.