[Pw_forum] nelec problem

[Paolo Giannozzi]

Vladlen Zhukov Windows wrote

> I supposed  that is was possible by setting  NELEC  in  SYSTEM  
> equal  to the number  of electrons in  neutral cell  plus one. 

it is possible (it is NOT possible, however, to add an electron
into the conduction band and a hole in the valence band)

> The extra  charge,  as  it follows from the manual, has  to be 
> compensated by positive backgrounds. But it does not work! 

it does, if you do things properly

> The answer of the code  is 'charge is  wrong'.

you should treat the system as a metal

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