[Pw_forum] A problem about electrons

[Lorenzo Paulatto]

On Sun, November 18, 2007 14:36, oulihui666 wrote:
> Dear pwscf users,
>   Recently, I want to ask a problem about electrons, how to assign an
> excess or deficit
> number of electrons ne to the metal and a corresponding electronic charge
> q=−ne to the system with respect to neutrality in the process of
> calculation with pwscf.


Dear Lihui Ou,
a similar question has been asked a few days ago. If you had looked in
Doc/INPUT_PW you would have found:
nelec          REAL
               number of electron in the unit cell
               (may be noninteger if you wish)
               Default: the same as ionic charge (neutral cell)
               A compensating jellium background is inserted
               to remove divergences if the cell is not neutral

Goodbye, LP



-- 
Lorenzo Paulatto
+39 040 3787 511
http://people.sissa.it/~paulatto/


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