Program NEB v.5.0.2 (svn rev. 9400) starts on 8Jan2013 at 23: 0:37 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Serial multi-threaded version, running on 2 processor cores Warning: card &IONS ignored Warning: card / ignored Message from routine read_cards : DEPRECATED: no units specified in CELL_PARAMETERS card file HUSPBE.RRKJ3: wavefunction(s) nX renormalized Warning: card &IONS ignored Warning: card / ignored Message from routine read_cards : DEPRECATED: no units specified in CELL_PARAMETERS card file HUSPBE.RRKJ3: wavefunction(s) nX renormalized reading file 'asymmetric_H2+H.path' string_method = neb restart_mode = restart opt_scheme = broyden num_of_images = 8 nstep_path = 20 CI_scheme = manual first_last_opt = F use_freezing = F ds = 2.0000 a.u. k_max = 0.3000 a.u. k_min = 0.2000 a.u. suggested k_max = 0.1542 a.u. suggested k_min = 0.1028 a.u. path_thr = 0.0500 eV / A list of climbing images : 5, ------------------------------ iteration 16 ------------------------------ tcpu = 0.0 self-consistency for image 2 tcpu = 0.5 self-consistency for image 3 tcpu = 0.9 self-consistency for image 4 tcpu = 1.3 self-consistency for image 5 tcpu = 1.7 self-consistency for image 6 tcpu = 2.1 self-consistency for image 7 activation energy (->) = 0.204233 eV activation energy (<-) = 0.204233 eV image energy (eV) error (eV/A) frozen 1 -49.5015679 0.011546 T 2 -49.4825483 0.026323 F 3 -49.4226281 0.037672 F 4 -49.3410570 0.008493 F 5 -49.2973353 0.015769 F 6 -49.3702936 0.001575 F 7 -49.4683950 0.016360 F 8 -49.5015679 0.011556 T path length = 5.326 bohr inter-image distance = 0.761 bohr --------------------------------------------------------------------------- neb: convergence achieved in 16 iterations NEB : 4.49s CPU 2.49s WALL This run was terminated on: 23: 0:40 8Jan2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=