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Re: Error: Failure to locate stationary point. Too many steps taken..

Luca Maidich

Dear Siddheshwar,
your error is probably due to a small number of cycles for the optimization run or, less likely (depending on your input file), to a very small value of OPTTOL that controls the convergence achievement.
What I suggest to you is to check in $STATPT section of your input if the value of OPTTOL is too small and also use a higher number in NSTEP. Moreover, as an advice, I also suggest you to use METHOD=GDIIS.

Kind regards

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