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

[Marcello Rosini]

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.
>
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