[Pw_forum] D_S (l=3) for this symmetry operation is not orthogonal

[Thomas Gruber]

Dear all,

I am running a NEB calculation where one atom moves from (0,0,0.204) -> 
(1/3,2/3,0.183) Position. The starting structure has the space group 164 
(R-3m1) and the final structure has the space group 156 (P3m1). In the 
4. neb-iteration I get for the 7 (out of 10) image this error:

  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
      Error in routine d_matrix (2):
      D_S (l=3) for this symmetry operation is not orthogonal
  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

Can someone tell, how to deal with this error, to get my neb calculation 
done?

Beginning of the input-file:

BEGIN
BEGIN_PATH_INPUT
&PATH
   string_method ='neb',
   restart_mode='from_scratch',
   nstep_path=50,
   num_of_images = 10
   opt_scheme        = "broyden",
   CI_scheme         = "auto",
   first_last_opt=.true.
/
END_PATH_INPUT
...

Thanks in advise.

-- 
TU Bergakademie Freiberg

Dipl. Chem. Thomas Gruber
Institut für Theoretische Physik
Leipziger Str. 23 / OG. 14
D-09599 Freiberg

Tel: +49 3731 39-2006
Email: thomas.gruber at physik.tu-freiberg.de
Webseite: tu-freiberg.de