On Fri, January 25, 2008 14:30, Lazaro Calderin wrote: > Those ghosts are out of the interval of -2.5 to 0 Ry which one would > expect to be the important one for the bonding in this case.
This is an optimistic assumption; in my modest experience I have found that a ghosts at E < E_atomic_state always breaks the potential, at E < 1 Ry usually breaks it, and at E < 5~6 Ry causes erratic and slow convergence. Try to test it in pw in a single atom configuration: it may converge fine as long as you start from atomic wavefunctions. But if you start with some random wavefunctions it converge slowly to a deeper "haunted" configuration. Bye -- Lorenzo Paulatto SISSA & DEMOCRITOS (Trieste) +39 040 3787 511 http://people.sissa.it/~paulatto/ ---------------------------------------------------------------- SISSA Webmail https://webmail.sissa.it/ Powered by SquirrelMail http://www.squirrelmail.org/
