[Pw_forum] Different mesh for pseudopotential

Paolo Giannozzi giannozz at democritos.it
Sat Nov 12 14:11:11 CET 2011

On Nov 12, 2011, at 14:09 , Paolo Giannozzi wrote:

> this is an old problem. The atomic code uses as radial grid:
>    r(i) = r_0 exp(i*dx) . The Vanderbilt code uses instead:
>    r(i) = r_0 (exp(i*dx)-1). Some time ago I tried to convince
> the atomic code to accept the latter grid, but it turned out
> not to be an easy task. A straightforward but boring
> solution is to interpolate all quantities from grids of type 2

...to grids of type 1 (sorry for the incomplete message)

Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222

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