Gabriele Sclauzero wrote: > Anyway, the problem of self-interaction will remain, and I doubt > that you could get exactly 1 Ry.
one gets something in the order of -0.9Ry with LDA, -0.95Ry with LSDA. If I remember correctly, gradient corrections improve only marginally. This for the total energy; the one-electron level is nowhere close to where it should be. P. -- Paolo Giannozzi, Democritos and University of Udine, Italy
