[Wien] rotdef problem

[Peter Blaha]

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.

-- 
Peter Blaha
Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671