[Pw_forum] Fwd: Help required

[Paolo Giannozzi]

Lorenzo Paulatto wrote:

> starting charge  261.71475, renormalised to  264.00000
> Where has those 2.3 electrons gone? 

this is not necessarily an indication of a problem. One missing
electron comes from the required charge state (the neutral system
has 263 electrons); the remaining 1.3 electron difference could well
be due to the finite cutoff. Atomic charges and wavefunctions are
normalized, but when you project over a finite PW basis set, you
lose some normalization. Also note that the atomic charge is
typically the charge of the electronic configuration used in
pseudopotential generation, not necessarily a neutral state.

P.
-- 
Paolo Giannozzi, Democritos and University of Udine, Italy