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 f?r 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
