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

[Thomas Gruber]

I forgot to tell, that I am using QE 5.1.

On 08/19/2014 10:36 AM, Thomas Gruber wrote:
> 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

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