[Pw_forum] A problem about electrons
Lorenzo Paulatto
paulatto at sissa.it
Sun Nov 18 15:07:17 CET 2007
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=âne 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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