CCL: G09_opt 3D PBC_total charge is not ZERO
- From: "Nuno A. G. Bandeira"
- Subject: CCL: G09_opt 3D PBC_total charge is not ZERO
- Date: Mon, 28 Nov 2011 18:56:29 +0000
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
Nuno A. G. Bandeira, AMRSC