[Pw_forum] "nelec" variable

Giovanni Cantele Giovanni.Cantele at na.infn.it
Thu Dec 30 14:00:15 CET 2004

Roberto G. A. Veiga wrote:

> I supposed it is the number of valence electrons of the unit cell. Am 
> I right?
> []s,
> Roberto
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 From the INPUT_PW documentation file:

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 divergencies if the cell is not neutral

Changing nelec you can consider charged systems.

Hope this helps.

Best wishes


Dr. Giovanni Cantele
INFM-Coherentia and Dipartimento di Scienze Fisiche
Universita' di Napoli "Federico II"
Complesso Universitario di Monte S. Angelo - Ed. G
Via Cintia, I-80126, Napoli, Italy
Phone: +39 081 676910
Fax:   +39 081 676346
E-mail: Giovanni.Cantele at na.infn.it
Web: http://people.na.infn.it/~cantele

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