The problem is that the bottom surface should mimic the infinite bulk and saturating with pseudoH is the best way to achieve this purpose. I suggest you to saturate also the top surface with pseudoH, this will made the system recover the right number of electrons. Marcello
pw_forum-request at pwscf.org wrote: > Today's Topics: > > 1. Re: "charge is wrong" error in semiconductor slab calculation > (J. J. Ramsey) > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Wed, 3 Dec 2008 08:02:47 -0800 (PST) > From: "J. J. Ramsey" <jjr19 at uakron.edu> > Subject: Re: [Pw_forum] "charge is wrong" error in semiconductor slab > calculation > To: pw_forum at pwscf.org > Message-ID: <795126.3150.qm at web50905.mail.re2.yahoo.com> > Content-Type: text/plain; charset=us-ascii > > ----- Original Message ---- > > >> From: Eyvaz Isaev <eyvaz_isaev at yahoo.com> >> To: PWSCF Forum <pw_forum at pwscf.org> >> Sent: Wednesday, December 3, 2008 10:33:21 AM >> Subject: Re: [Pw_forum] "charge is wrong" error in semiconductor slab >> calculation >> >> Hi, >> >> The simplest way is looking at scf-output file, find a line like this >> >> number of electrons = 26.00 >> >> and then you could ask yourself why I have 34.5 electrons. >> > > The output file reads > > number of electrons = 34.50 > > so I'm fine there. Each Ga and In atom contributes 3 electrons, each As atom > contributes 5, and each pseudohydrogen contributes 1.25, and if you do the > math, you get 34.5 electrons. My main concern is that I'm doing something > naive with the pseudohydrogens. > > > > > > > ------------------------------ > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > > End of Pw_forum Digest, Vol 18, Issue 6 > *************************************** >
