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

J. J. Ramsey jjr19 at uakron.edu
Wed Dec 3 17:02:47 CET 2008

----- 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.


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