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/
