Basically I am trying to find the initial guess of an atomic charge density [rho(r)] v/s the radial distance r.

Specifically I checked the "atomic pseudo charge-density" tag in the POTCAR file assumed it to be the initial rho(r) but it had close to 1000 entries while the "grid" tag in the POTCAR file had merely 359 entries which did not make sense. Particularly I looked for the element Xe, but I realized it is the same for al elements.


1 Answer 1


I'm not a VASP user, so I don't know for certain, but I expect that it contains the atomic pseudo-charge density on a radial grid, using logarithmic coordinates. This is the usual way to express the radial parts of atom-centred numerical functions, because it takes advantage of the known asymptotic behaviour of the atomic wavefunctions (i.e. they decay exponentially into the vacuum).

If it's "close to 1000" points then I would expect it to be 1001 points, which used to be normal back in the 1990s but is rather fewer than most codes use these days. Nevertheless, it is not so few that it should be a severe problem.


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