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