On Apr 9, 2008, at 18:40 , sreekar guddeti wrote: > One naive question... why is the rab(mesh) != r(mesh + 1) - r(mesh) > in the UPF format
rab(i)= dF/dx dx, where r(i), the nonuniform grid used in atomic codes, is defined as r(i) = F(x(i)), with x(i) a uniform grid spaced dx, F(x) a mapping function. In the "atomic" code, F(x) = r_0 e^x, so rab(i) = r(i) dx. The "rab" grid is useful for the calculation of numerical integrals Paolo --- Paolo Giannozzi, Dept of Physics, University of Udine via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222