[Wien] ROTDEF error when adding spin-orbit coupling

[Roberto Iglesias]

Dear all

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

-- 
------------------------------------------
Roberto Iglesias
High Temperature Materials Project
Laboratory for Materials Behaviour
Nuclear Energy and Safety Department
OHLD/013
PAUL SCHERRER INSTITUT
CH-5232 Villigen PSI
phone: +41 (0)56 310 54 81
fax:   +41 (0)56 310 35 65
e-mail: roberto.iglesias at psi.ch
Internet: www.psi.ch
-----------------------------------------