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["Aldo Humberto Romero" <aromero@qro.cinvestav.mx>]

As Adam has clearly explain, the electronic density is obtained through the
energy minimization. If the charge localization around a given atom
is in that ground state, it is up to the system to decide. It is hard to
say that
in advance. We have done calculations with charged systems and by using
Wannier function analysis, we have concluded how the charged was localized
in the right place, but it was after the minimization. As far I know, you
can not
constraint the minimization to have the charge in a given atom. Maybe, it
would
be possible in a quantum chemical calculation but I do not have any
experience.

Regards

-aldo.


-> Hi, everyone
->     I need assign the charge to the individual atom, positive or
-> negative. Can any one give me a hint? The parameter charge is defined
-> the total charge for the unit cell. I need give the charge for certain
-> atom.
->
-> Thanks
->
-> Zhifan Chen
->
->


-- 

Prof. Aldo Humberto Romero
CINVESTAV-Unidad Queretaro
Libramiento Norponiente 2000
CP 76230, Queretaro, QRO, Mexico
tel: 442 211 9909
fax: 442 211 9938

email: aromero@qro.cinvestav.mx
        aldorome@gmail.com
www: qro.cinvestav.mx/~aromero