Actually my starting structure is not so good and so I have to minimize
over so much cycles. Anyway, in the second minimization, I set the ncyc=0
and then the minimization was accomplished with no error in ~15,000 steps.
After minimization, I looked upon the system and observed that the
structure was changed a lot with respect to the initial starting structure.
Regards,
jit
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Received on Mon Jul 16 2012 - 10:00:02 PDT
