[Pw_forum] "charge is wrong" error in semiconductor slab calculation

[J. J. Ramsey]

----- Original Message ----

> From: Paolo Giannozzi <giannozz at democritos.it>
> To: J. J. Ramsey <jjr19 at uakron.edu>; PWSCF Forum <pw_forum at pwscf.org>
> Sent: Wednesday, December 3, 2008 8:21:57 AM
> Subject: Re: [Pw_forum] "charge is wrong" error in semiconductor slab calculation
> 
> J. J. Ramsey wrote:
> 
> > WARNING: integrated charge=    34.15000000, expected=    34.50000000
> 
> 34.5 electrons? it's a metal.

Interesting. Without the pseudohydrogens, there are only 32 (valence) electrons.