| 5:25:47 PM PST - Sat, Feb 14th 2015 |
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For many modules in NWChem this would typically indicate that for some reason the SCF at one of the beads did not converge. You may want to check the convergence of the DFT calculation. If it seems to be converging but just not getting there in the default 20 iterations then please add a DFT block with for example:
dft
maxiter 100
end
That should give the DFT module more of a chance to get the calculation converged.
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