[Pw_forum] about the option "ocupations = 'from_input'"

[Paolo Giannozzi]

On Friday 26 November 2004 22:22, Griselda Garcia wrote:

> Which is the meaning of AA, BB, CC, DD?? ... is the total s-charge,
> p-charge, d-charge and f-charge? or are the occupation of each 
> bands (related to nbns)?

the latter

> We had trying putting, for Pd for instance ([Kr]4d10),
> OCCUPATIONS
> 0.0 0.0 1.0 1.0 1.0 1.0 1.0 0.0
> 0.0 0.0 1.0 1.0 1.0 1.0 1.0 0.0

you cannot do this, in a Kohn-Sham framework: occupied 
states must have lower energy than empty states

> but the message was the showed above.

5 electrons up + 5 electrons down = 10 e ; Pd2 = 20 e
=> "strange occupations"

Paolo