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Alex Granovsky
gran@classic.chem.msu.su

I believe it actually stops after 20 geometry update steps, not 60...

Best regards,
Alex


On Mon Oct 11 '10 12:28pm, Richard wrote
----------------------------------------
>On Mon Oct 11 '10 7:13am, Alex Granovsky wrote
>----------------------------------------------
>Actually, this input seems to converge in ~30 steps anyway with versions 7.1.E and later so I'm not sure what the problem is (can't be a version older than 7.1.G otherwise optimizations would stop after 20 steps unless nstep was specified, which its not (?)).

>Richard

>>Hi,

>>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.