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