On Sat, Feb 27, 2010, gunajyoti das wrote:
>
> energy minimization
> &cntrl
> imin = 1,
> ntmin = 3,
> maxcyc = 50000,
> ntb = 0,
> igb = 1,
> cut = 12,
> xmin_verbosity = 1
> /
The xmin_verbosity=1 entry goes in a separate namelist called "lmod". See
section 4.9.3 of the Users' Manual.
You output looks OK, except for a bug that causes the RMS to be printed as
zero. Try taking the final structure and doing a one-point standard
minimization to make sure you are near a minimum.
...dac
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Received on Sat Feb 27 2010 - 06:30:04 PST
