ts_guess will read ts structure.xyz as end
Without specifying start and end structure in neb.ini file and let it default to alphabetical order sorting, it will sort the ts file according to alphabetical order causes ts structure to be read as end structure
update: it is not alphabetical order, ts_guess structure will default to be the ending structure for some reason
input (yes, the ts structure is named ts-guess.xyz)
[options]
interface = gaussian
gaussian_keywords = pbepbe/def2svp EmpiricalDispersion=GD3BJ
#Do not add 'geom=(connectivity)'.
maxiter = 100
n_threads = 32
interp_mode = internal
trajtest = False
step_pred_method = SCT
do_IDPP_pass = True
n_images = 25
TS_guess = /home/tawan/neb_calc/ts_guess/input/ts-guess/ts-guess.xyz
starting and end structure name are c6r_ccw_pbe.xyz c6r_cw_pbe.xyz
Upon further investigation including the option start_structure and end_structure do not fix the issue
Edited by Phutawan Kittithanaluk