[Pw_forum] HUMO and LUMO

[Lorenzo Paulatto]

On Mon, 30 Mar 2009 08:14:37 +0200, Lorenzo Paulatto <paulatto at sissa.it> wrote:
> I think it only happens if occupation is 'fixed' or from' input.

Somthing I forgot: if you use fixed occupation you have to specify nbnd to *more* than half the number of electrons; otherwise the code has no way to compute the LUMO! This is likely to improve convergence as well.

cheers

-- 
Lorenzo Paulatto
SISSA  &  DEMOCRITOS (Trieste)
phone: +39 040 3787 511
skype: paulatz
www:   http://people.sissa.it/~paulatto/

     *** save italian brains ***
 http://saveitalianbrains.wordpress.com/