| 7:29:12 AM PST - Tue, Jan 24th 2017 |
|
Your SCF did not converge within the maximum number of iterations that was specified, in this case that would be the default of 30. Use the maxiter keyword in your DFT input to increase the maximum number of iterations (http://nwchemgit.github.io/index.php/Release66:Density_Functional_Theory_for_Molecules#ITERA...).
Also, if you want to tighten the SCF convergence threshold when doing a DFT calculation, use the convergence keyword in the DFT input (http://nwchemgit.github.io/index.php/Release66:Density_Functional_Theory_for_Molecules#CONVE...).
|