From owner-chemistry@ccl.net Mon Nov 28 14:01:00 2011
From: "Nuno A. G. Bandeira nuno.bandeira---ist.utl.pt" <owner-chemistry(_)server.ccl.net>
To: CCL
Subject: CCL: G09_opt 3D PBC_total charge is not ZERO
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X-Original-From: "Nuno A. G. Bandeira" <nuno.bandeira++ist.utl.pt>
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Date: Mon, 28 Nov 2011 18:56:29 +0000
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Sent to CCL by: "Nuno A. G. Bandeira" [nuno.bandeira,+,ist.utl.pt]
On 28-11-2011 16:20, m.eslamibidgoli]=[mun.ca wrote:
>
> I wanted to optimize a polymer structure in a 3D PBC job with G09, containing
> 138 atoms in the unit cell, using B97D/6-31G(d) level. But after about 10 hours
> my job was killed with this error: Total Charge is not ZERO/ There is a problem
> with the total charge; However, the value of the total charge is quite close to
> zero (ignorable). Would you please help me how I can solve this issue in G09? Is
> there any possible way to increase the limit value for the total charge?
>

I believe you have a k-point grid problem. Use a wider unit cell range. 
See http://scuseria.rice.edu/gau/g09_pbc/pbc_guide.html

-- 
Nuno A. G. Bandeira, AMRSC
--