[Pw_forum] scf calculation for isolated hydrogen atoms

[Paolo Giannozzi]

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