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

[Paolo Giannozzi]

On Tue, 2014-08-19 at 10:48 +0200, Thomas Gruber wrote:
> I forgot to tell, that I am using QE 5.1.

you also forgot to tell us
- if the same run works for previous QE versions
- what kind of calculations you are performing: I think that this
  "d_matrix" routine is used only in noncolinear or spin-orbit
  calculations
P.

> 
> 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.
> >
> 
> 

-- 
Paolo Giannozzi, Dept. Chemistry&Physics&Environment, 
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222