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Re^2: Error: Failure to locate stationary point. Too many steps taken..

Siddheshwar Chopra
sidhusai@gmail.com

Dear Luca,
Thank you for the response. I am using opttol=.00001, nstep=50. I didnt mention specifically about METHOD in my input file, so i will add it.
But i did add DIIS=.t.

On Thu Dec 20 '12 4:08pm, Luca Maidich wrote
--------------------------------------------
>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
>Luca

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