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Alex Granovsky
gran@classic.chem.msu.su

you need to increase the default number of the geometry optimization
steps. It is controlled by NSTEP of $statpt group. The MAXIT variable
controls maximum number of SCF cycles, not the geometry optimization steps. So you need to add something like:

 $statpt nstep=200 $end

to your input.

regards,
Alex Granovsky

On Fri Oct 8 '10 4:06pm, Amir Nasser Shamkhali wrote
----------------------------------------------------
>Dear All
>I have a problem in structural optimization of a Mn complex. I have tested many basis sets and DFT functionals. But the RMS of gardient is not lowered than 0.0001000 and the following massage is appeared after 60 iterations:
>          MAXIMUM GRADIENT =  0.0003210    RMS GRADIENT = 0.0001150
>          HESSIAN UPDATED USING THE BFGS FORMULA
>             ACTUAL ENERGY CHANGE WAS  -0.0000135315
>          PREDICTED ENERGY CHANGE WAS  -0.0000097848 RATIO=  1.383
>            GDIIS STEP HAS LENGTH         =   0.037744
>          RADIUS OF STEP TAKEN=   0.03774  CURRENT TRUST RADIUS=   0.21213
>          TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS
>          THE ROOT MEAN SQUARE ERROR IN ITERATION   1 IS   0.00001480
>          THE ROOT MEAN SQUARE ERROR IN ITERATION   2 IS   0.00000000
>          MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS   0.00259918
>          INTERNAL COORDINATES SELF-INCONSISTENCY     IS   0.17777718

> CPU        TIME:   STEP =      0.06 ,  TOTAL =    57879.2 SECONDS (  964.7 MIN)
> WALL CLOCK TIME:   STEP =      0.09 ,  TOTAL =    62983.4 SECONDS ( 1049.7 MIN)
> CPU UTILIZATION:   STEP =     67.42° TOTAL =      91.90SCP>1     ***** FAILURE TO LOCATE STATIONARY POINT, TOO MANY STEPS TAKEN *****
>     UPDATED HESSIAN, GEOMETRY, AND VECTORS WILL BE PUNCHED FOR RESTART

> Dgauss                                                                          
> **** THE GEOMETRY SEARCH IS NOT CONVERGED! ****
>What can I do to solve this problem?
>I attach my input files (external basis of Degauss density fitting basis is used. Thanks for your attention.