| 11:29:50 AM PST - Tue, Feb 5th 2013 |
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Sorry, I confused "iterations" with "steps". Each optimization step includes up to 30 iterations to optimize the MO coefficients in creating a self-consistent field. I am concerned rather with how to control the number of geometry optimization steps (nptopt). The output.out file states "maximum number of steps (nptopt) = 20", and the geometry optimization is stopping there without attaining a geometry optimum. How do I set nptopt = 50, say? (as in gaussian, opt = maxcycles = 50).
Quote:Jwkeller Feb 4th 12:33 pmThe NWC 6.1 documentation says that the default # of iterations for a DFT job is 30. However, several of my recent B3LYP jobs using version 6.1.1 (Jan 2013) have stopped at 20 iterations with a "not reaching convergence" message. Is it 20 or 30? |