What is the default number of iterations for DFT job?


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Gets Around
Quote:Jwkeller Feb 5th 10:29 am
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).

Somewhere above the "task optimize" section, and below the "geometry" section, put a section with the heading "driver" and various entries under that, followed by "end". The entry that adjusts the maximum number of geometry optimization steps, n, is "maxiter n". This is also the section where "loose", "tight", or detailed energy criteria for convergence can be inserted.