1 2 Program NEB v.5.0.2 (svn rev. 9400) starts on 8Jan2013 at 23: 0:37 3 4 This program is part of the open-source Quantum ESPRESSO suite 5 for quantum simulation of materials; please cite 6 "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); 7 URL http://www.quantum-espresso.org", 8 in publications or presentations arising from this work. More details at 9 http://www.quantum-espresso.org/quote.php 10 11 Serial multi-threaded version, running on 2 processor cores 12Warning: card &IONS ignored 13Warning: card / ignored 14 Message from routine read_cards : 15 DEPRECATED: no units specified in CELL_PARAMETERS card 16 file HUSPBE.RRKJ3: wavefunction(s) nX renormalized 17Warning: card &IONS ignored 18Warning: card / ignored 19 Message from routine read_cards : 20 DEPRECATED: no units specified in CELL_PARAMETERS card 21 file HUSPBE.RRKJ3: wavefunction(s) nX renormalized 22 23 reading file 'asymmetric_H2+H.path' 24 25 26 string_method = neb 27 restart_mode = restart 28 opt_scheme = broyden 29 num_of_images = 8 30 nstep_path = 20 31 CI_scheme = manual 32 first_last_opt = F 33 use_freezing = F 34 ds = 2.0000 a.u. 35 k_max = 0.3000 a.u. 36 k_min = 0.2000 a.u. 37 suggested k_max = 0.1542 a.u. 38 suggested k_min = 0.1028 a.u. 39 path_thr = 0.0500 eV / A 40 41 list of climbing images : 5, 42 43 ------------------------------ iteration 16 ------------------------------ 44 45 tcpu = 0.0 self-consistency for image 2 46 tcpu = 0.5 self-consistency for image 3 47 tcpu = 0.9 self-consistency for image 4 48 tcpu = 1.3 self-consistency for image 5 49 tcpu = 1.7 self-consistency for image 6 50 tcpu = 2.1 self-consistency for image 7 51 52 activation energy (->) = 0.204233 eV 53 activation energy (<-) = 0.204233 eV 54 55 image energy (eV) error (eV/A) frozen 56 57 1 -49.5015679 0.011546 T 58 2 -49.4825483 0.026323 F 59 3 -49.4226281 0.037672 F 60 4 -49.3410570 0.008493 F 61 5 -49.2973353 0.015769 F 62 6 -49.3702936 0.001575 F 63 7 -49.4683950 0.016360 F 64 8 -49.5015679 0.011556 T 65 66 path length = 5.326 bohr 67 inter-image distance = 0.761 bohr 68 69 --------------------------------------------------------------------------- 70 71 72 neb: convergence achieved in 16 iterations 73 74 NEB : 4.49s CPU 2.49s WALL 75 76 77 This run was terminated on: 23: 0:40 8Jan2013 78 79=------------------------------------------------------------------------------= 80 JOB DONE. 81=------------------------------------------------------------------------------= 82