[Pw_forum] ld1.x problem (not really)

Lorenzo Paulatto paulatto at sissa.it
Fri Jan 25 17:02:04 CET 2008

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

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"


Lorenzo Paulatto
+39 040 3787 511

  SISSA Webmail https://webmail.sissa.it/
  Powered by SquirrelMail http://www.squirrelmail.org/

More information about the users mailing list