On Tue, Apr 08, 2014, Setyanto Md wrote:
> Warning-- 10249 vibrations have low frequencies and may represent hindered
> internal rotations. The contributions printed below assume that
> these
> really are vibrations.
> warning: setting vibrational entropy to zero for mode 13999 with vtemp =
> -271964833.912749
I'm guessing(?) that you did a quasiharmonic analysis, but have fewer
snapshots than you have degrees of freedom (i.e. than 3*natom).
If so, you need to correct this, e.g. by having more snapshots, or by
requesting fewer vibrational frequencies.
For the future, it would be good for the code to trap this sort of error,
but for now, you have to take care yourself.
Of course, if my guess is wrong, then something else is going on.
....dac
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Received on Tue Apr 08 2014 - 09:30:03 PDT
