The problem in aim comes from the fact, that your struct file contains a
z-position which is very "close" to 1.0 (Z=0.8337) and the
present default "accuracy check" in aim has problems with it to
distinguish it from exactly 1.0.
In rotdef1.f change the value of the parameter toler from
Yes, that seems to be running now with toler=1.d-5, thanks!
Excerpts from Peter Blaha's message of 2014-10-13 07:41:21 -0400:
> The problem in aim comes from the fact, that your struct file contains a
> z-position which is very "close" to 1.0 (Z=0.8337) and the
> present default "accurac
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