[Pw_forum] ld1.x problem (not really)

[Lorenzo Paulatto]

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/


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