***** FAILURE TO LOCATE STATIONARY POINT, TOO MANY STEPS TAKEN ***** UPDATED HESSIAN, GEOMETRY, AND VECTORS WILL BE PUNCHED FOR RESTART **** THE GEOMETRY SEARCH IS NOT CONVERGED! ****This error message was produced by the following input file. Can you see what's wrong?

$contrl runtyp=optimize icharg=1 $end $basis gbasis=pm3 $end $data Title C1 N 7.0 -0.39094 1.95659 0.14008 H 1.0 0.38874 1.60529 -0.40413 H 1.0 -0.08386 2.76975 0.70945 H 1.0 -0.72485 1.22934 0.80007 H 1.0 -1.14035 2.30329 -0.48754 O 8.0 -0.64579 0.16732 2.03360 H 1.0 -0.26212 -0.73042 2.10569 H 1.0 -1.00756 0.26750 2.93979 O 8.0 -1.80535 3.31298 -1.59619 H 1.0 -1.39440 3.81065 -2.33214 H 1.0 -2.74148 3.57968 -1.71559 O 8.0 0.26578 4.05264 1.54485 H 1.0 1.03270 4.27032 2.11226 H 1.0 -0.26135 4.87344 1.64760 $endActually, there is no problem with the input file as such. A geometry optimization is an iterative process and if the gradient it not below the convergence criteria within 20 steps, GAMESS will stop and print out the message shown above.

The solution is simply to take the last set of coordinates and run the optimization again, as I show in the screencast below.

As I've mentioned in a previous post I think the default criterion for geometry convergence (0.0001) is too strict, and the default number of steps (20) is too small. So I usually use 0.0005 and 50, respectively.

$statpt nstep=50 opttol=0.0005 $end

## 13 comments:

Happy New Year 2010.

When I get this error message, I open the resulting log file, the one containing the 'error' message, in Avogadro and prepare the geometry optimisation file using the data from the structure that Avogadro returns.

Is this strategy correct? Does Avogadro always return the appropriate structure under these circumstances?

yes

thanks! (Really useful blog and book!).

Hello,

I have this same problem. But in my .log file I don't have last set coordinates of my particles (I have the one from input file). I tried get the optimization of geometry throughout mopac calculations (and next use it for GAMESSs' job), but it didn't work. Do you have any idea?

Thank you in advance,

Marta

i'd need to see the log file

could I send you an e'mail? it is easier to attach file.

The aim of this blog is to help everyone in an open way so please share the file somehow (figshare, google docs, pastebin, github, ....)

Yes, you have right!

Meantime, I changed structure geometry (I built it again) but I have error again. I attach the file:

http://figshare.com/download/file/1000152/1

I think I must rebuild the structure again.

Thank you in advance,

M.

What's your question again? It looks like you just ran out of steps.

you have right,

thank you!

Hi I need your help

When I run a job for optimisation I have error:

Restart file not find..

Hi, thank you for your blog posts. I am trying to find the the orbital energies for cationic tetrafluoromethane. The problem is that the cationic state is fully dissociative and so I expected to receive this error message that SCF did not converge. I attempted to calculate the energies before optimization: i was able to display the orbitals using Avogadro but they did not come with any corresponding energy values, and the geometry was not correct as I was using the cartesian coordinates for the neutral tetrahedral molecule. I need to optimize my geometry first, or at least stop the optimisation in one instance before the calculation forces the bond to stretch to infinity. Do you have any suggestions to over come this problem? -Many thanks in advance, Tiffany

Post a Comment