Richard
bonarlaw@liv.ac.uk
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.