----- 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.
