[Wien] rotdef problem

[Oliver Albertini]

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 1.00000 (Z=0.99998337) 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 1.d-4 to 1.d-5 
> (maybe even smaller to d-6 or 7) and it will work.
> 
> Regards
> 
> Am 06.10.2014 20:09, schrieb Oliver Albertini:
> > Dear Professor Blaha,
> >
> > I am writing with a question that has got me puzzled. I am looking at a
> > structure with inversion symmetry, namely an adatom on a surface.  This structure I have relaxed and calculated. When I try
> > to look at the AIM analysis,
> >
> > STOP ROTDEF
> > 0.0u 0.0s 0:00 0% 0+0k 0+0io 0pf+0w
> >
> > The contents of the case.output of aim says no symmetry operation found in
> > ROTDEF.
> 

-- 
Sincerely, 

Oliver Albertini