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Re: I can't correct this error

Fumihito Mohri
qzg00677@nifty.com

Dear mashhadi

This error indicates that convergence did not achieved within 999 steps.
Could you tell us the MAXIMUM GRADIENT, RMS GRADIENT and ACTUAL ENERGY
CHANGE at the final step, and you will receive suitable comments. These
values are out put  in the following form (this is an example among my
jobs)

MAXIMUM GRADIENT =  0.0164910    RMS GRADIENT = 0.0016834
         HESSIAN UPDATED USING THE POWELL FORMULA
            ACTUAL ENERGY CHANGE WAS  -0.0000074273
         PREDICTED ENERGY CHANGE WAS  -0.0000122666 RATIO=  0.605


Regards,
Fumihito Mohri

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