[Wien] ROTDEF error when adding spin-orbit coupling

[Peter Blaha]

Recently I encountered a similar problem. It is due to some rounding problems
in symmetso (mainly for non-orthogonal lattices like R or monoclinic).

As you can see, in your case the z-coordinate of the second atom should be
  0.7507380

You need to fix the struct file by hand.

> I successfully ran a spin-polarized calculation on a rhombohedral 16 atom supercell. Then I tried to add 
> spin-orbit coupling to the system, with the magnetization along the 1 1 1 direction. When I try to runsp_lpaw 
> -so I get an immediate error, see the lapw0.error file:
> 
>   'ROTDEF' - no symmetry operation found.
>   'ROTDEF' - for jatom, index 612
>   'ROTDEF' - atomposition of jatom   0.2492620   0.7503657   0.2492620
>   'ROTDEF' - atomposition of index   0.7507380   0.2496343   0.7507379
> 
> I know this is related to the atomic positions given in the last two lines. Even if a successful calculation 
> has already finished, perhaps I should run again nn, sgroup, symmetry and a full initialization before 
> proceeding.
> I'm using WIEN2k_07.3 version. I've senn similar problems in the mailing list, but they appear mainly in the 
> first stages of initialization or with dstart.
> Any suggestions are welcome.
> 
> Kind regards
> 
> Roberto
> 

-- 

                                       P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
--------------------------------------------------------------------------