[Pw_forum] HUMO and LUMO

Lorenzo Paulatto paulatto at sissa.it
Mon Mar 30 11:35:41 CEST 2009

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.


Lorenzo Paulatto
phone: +39 040 3787 511
skype: paulatz
www:   http://people.sissa.it/~paulatto/

     *** save italian brains ***

More information about the users mailing list