Program NEB v.6.0 (svn rev. 13286) starts on 8Feb2017 at 13:55:36 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 Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 parsing_file_name: Al001+H_pbc.in Reading input from pw_1.in Reading input from pw_2.in initial path length = 7.6525 bohr initial inter-image distance = 1.9131 bohr string_method = neb restart_mode = from_scratch opt_scheme = broyden num_of_images = 5 nstep_path = 50 CI_scheme = no-CI first_last_opt = F use_freezing = F ds = 1.0000 a.u. k_max = 0.1000 a.u. k_min = 0.1000 a.u. suggested k_max = 0.6169 a.u. suggested k_min = 0.6169 a.u. path_thr = 0.0500 eV / A ------------------------------ iteration 1 ------------------------------ tcpu = 0.1 self-consistency for image 1 tcpu = 6.1 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 11.0 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 16.7 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 21.6 self-consistency for image 5 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.538500 eV activation energy (<-) = 0.538500 eV image energy (eV) error (eV/A) frozen 1 -689.3155241 0.011070 T 2 -689.1764847 1.146516 F 3 -688.7770240 1.053764 F 4 -689.1764841 1.146528 F 5 -689.3155242 0.011061 T path length = 7.653 bohr inter-image distance = 1.913 bohr ------------------------------ iteration 2 ------------------------------ tcpu = 28.5 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 32.5 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 36.7 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.527113 eV activation energy (<-) = 0.527113 eV image energy (eV) error (eV/A) frozen 1 -689.3155241 0.011070 T 2 -689.1898451 1.118543 F 3 -688.7884113 1.044988 F 4 -689.1898455 1.118546 F 5 -689.3155242 0.011061 T path length = 7.653 bohr inter-image distance = 1.913 bohr ------------------------------ iteration 3 ------------------------------ tcpu = 42.0 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 55.0 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 68.0 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.356454 eV activation energy (<-) = 0.356454 eV image energy (eV) error (eV/A) frozen 1 -689.3155241 0.011070 T 2 -689.3477818 0.513177 F 3 -688.9590698 0.899923 F 4 -689.3477820 0.513176 F 5 -689.3155242 0.011061 T path length = 7.726 bohr inter-image distance = 1.932 bohr ------------------------------ iteration 4 ------------------------------ tcpu = 76.0 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 85.7 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 97.3 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.210576 eV activation energy (<-) = 0.210576 eV image energy (eV) error (eV/A) frozen 1 -689.3155241 0.011070 T 2 -689.3572591 0.502236 F 3 -689.1049478 0.709557 F 4 -689.3572587 0.502242 F 5 -689.3155242 0.011061 T path length = 7.920 bohr inter-image distance = 1.980 bohr ------------------------------ iteration 5 ------------------------------ tcpu = 109.8 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 115.3 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 121.8 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.229591 eV activation energy (<-) = 0.229591 eV image energy (eV) error (eV/A) frozen 1 -689.3155241 0.011070 T 2 -689.3706339 0.269798 F 3 -689.0859334 0.741023 F 4 -689.3706337 0.269803 F 5 -689.3155242 0.011061 T path length = 7.871 bohr inter-image distance = 1.968 bohr ------------------------------ iteration 6 ------------------------------ tcpu = 127.7 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 131.6 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 136.1 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.218336 eV activation energy (<-) = 0.218337 eV image energy (eV) error (eV/A) frozen 1 -689.3155241 0.011070 T 2 -689.3679698 0.325545 F 3 -689.0971876 0.722925 F 4 -689.3679696 0.325550 F 5 -689.3155242 0.011061 T path length = 7.881 bohr inter-image distance = 1.970 bohr ------------------------------ iteration 7 ------------------------------ tcpu = 142.6 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 148.2 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 156.8 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.211164 eV activation energy (<-) = 0.211164 eV image energy (eV) error (eV/A) frozen 1 -689.3155241 0.011070 T 2 -689.3684340 0.314024 F 3 -689.1043601 0.710883 F 4 -689.3684337 0.314028 F 5 -689.3155242 0.011061 T path length = 7.877 bohr inter-image distance = 1.969 bohr ------------------------------ iteration 8 ------------------------------ tcpu = 161.1 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 167.9 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 175.6 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.082029 eV activation energy (<-) = 0.082029 eV image energy (eV) error (eV/A) frozen 1 -689.3155241 0.011070 T 2 -689.3709978 0.505195 F 3 -689.2334952 0.392741 F 4 -689.3709978 0.505198 F 5 -689.3155242 0.011061 T path length = 7.980 bohr inter-image distance = 1.995 bohr ------------------------------ iteration 9 ------------------------------ tcpu = 181.5 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 186.0 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 192.0 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.091481 eV activation energy (<-) = 0.091481 eV image energy (eV) error (eV/A) frozen 1 -689.3155241 0.011070 T 2 -689.3722619 0.385449 F 3 -689.2240429 0.427753 F 4 -689.3722618 0.385451 F 5 -689.3155242 0.011061 T path length = 7.954 bohr inter-image distance = 1.988 bohr ------------------------------ iteration 10 ------------------------------ tcpu = 196.0 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 200.0 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 205.1 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.083345 eV activation energy (<-) = 0.083345 eV image energy (eV) error (eV/A) frozen 1 -689.3155241 0.011070 T 2 -689.3718942 0.416650 F 3 -689.2321792 0.398202 F 4 -689.3718942 0.416651 F 5 -689.3155242 0.011061 T path length = 7.975 bohr inter-image distance = 1.994 bohr ------------------------------ iteration 11 ------------------------------ tcpu = 208.9 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 213.4 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 216.0 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.083682 eV activation energy (<-) = 0.083682 eV image energy (eV) error (eV/A) frozen 1 -689.3155241 0.011070 T 2 -689.3725002 0.359950 F 3 -689.2318422 0.398923 F 4 -689.3725002 0.359952 F 5 -689.3155242 0.011061 T path length = 7.974 bohr inter-image distance = 1.994 bohr ------------------------------ iteration 12 ------------------------------ tcpu = 220.3 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 224.7 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 230.7 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.075945 eV activation energy (<-) = 0.075945 eV image energy (eV) error (eV/A) frozen 1 -689.3155241 0.011070 T 2 -689.3738818 0.213805 F 3 -689.2395790 0.369158 F 4 -689.3738817 0.213806 F 5 -689.3155242 0.011061 T path length = 7.997 bohr inter-image distance = 1.999 bohr ------------------------------ iteration 13 ------------------------------ tcpu = 235.2 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 240.3 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 246.4 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.060802 eV activation energy (<-) = 0.060802 eV image energy (eV) error (eV/A) frozen 1 -689.3155241 0.011070 T 2 -689.3762767 0.089788 F 3 -689.2547219 0.299796 F 4 -689.3762766 0.089790 F 5 -689.3155242 0.011061 T path length = 8.051 bohr inter-image distance = 2.013 bohr ------------------------------ iteration 14 ------------------------------ tcpu = 252.2 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 256.7 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 261.5 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.058693 eV activation energy (<-) = 0.058693 eV image energy (eV) error (eV/A) frozen 1 -689.3155241 0.011070 T 2 -689.3766424 0.109979 F 3 -689.2568309 0.288223 F 4 -689.3766424 0.109981 F 5 -689.3155242 0.011061 T path length = 8.060 bohr inter-image distance = 2.015 bohr ------------------------------ iteration 15 ------------------------------ tcpu = 265.3 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 268.8 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 272.1 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.059456 eV activation energy (<-) = 0.059456 eV image energy (eV) error (eV/A) frozen 1 -689.3155241 0.011070 T 2 -689.3765191 0.081050 F 3 -689.2560683 0.291833 F 4 -689.3765190 0.081052 F 5 -689.3155242 0.011061 T path length = 8.057 bohr inter-image distance = 2.014 bohr ------------------------------ iteration 16 ------------------------------ tcpu = 275.5 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 278.3 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 282.3 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.058470 eV activation energy (<-) = 0.058470 eV image energy (eV) error (eV/A) frozen 1 -689.3155241 0.011070 T 2 -689.3766144 0.075189 F 3 -689.2570542 0.286953 F 4 -689.3766144 0.075189 F 5 -689.3155242 0.011061 T path length = 8.061 bohr inter-image distance = 2.015 bohr ------------------------------ iteration 17 ------------------------------ tcpu = 284.9 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 289.2 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 294.5 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.046961 eV activation energy (<-) = 0.046961 eV image energy (eV) error (eV/A) frozen 1 -689.3155241 0.011070 T 2 -689.3751759 0.202857 F 3 -689.2685628 0.217404 F 4 -689.3751759 0.202861 F 5 -689.3155242 0.011061 T path length = 8.117 bohr inter-image distance = 2.029 bohr ------------------------------ iteration 18 ------------------------------ tcpu = 298.7 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 303.9 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 308.4 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.049267 eV activation energy (<-) = 0.049267 eV image energy (eV) error (eV/A) frozen 1 -689.3155241 0.011070 T 2 -689.3760667 0.133130 F 3 -689.2662568 0.232156 F 4 -689.3760667 0.133132 F 5 -689.3155242 0.011061 T path length = 8.104 bohr inter-image distance = 2.026 bohr ------------------------------ iteration 19 ------------------------------ tcpu = 312.2 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 316.5 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 320.4 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.053016 eV activation energy (<-) = 0.053016 eV image energy (eV) error (eV/A) frozen 1 -689.3155241 0.011070 T 2 -689.3767761 0.062924 F 3 -689.2625078 0.255555 F 4 -689.3767760 0.062925 F 5 -689.3155242 0.011061 T path length = 8.086 bohr inter-image distance = 2.021 bohr ------------------------------ iteration 20 ------------------------------ tcpu = 324.7 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 328.4 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 332.3 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.050167 eV activation energy (<-) = 0.050167 eV image energy (eV) error (eV/A) frozen 1 -689.3155241 0.011070 T 2 -689.3764374 0.092832 F 3 -689.2653575 0.238127 F 4 -689.3764373 0.092834 F 5 -689.3155242 0.011061 T path length = 8.100 bohr inter-image distance = 2.025 bohr ------------------------------ iteration 21 ------------------------------ tcpu = 336.2 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 338.7 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 341.9 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.049591 eV activation energy (<-) = 0.049591 eV image energy (eV) error (eV/A) frozen 1 -689.3155241 0.011070 T 2 -689.3765329 0.085419 F 3 -689.2659335 0.234836 F 4 -689.3765329 0.085420 F 5 -689.3155242 0.011061 T path length = 8.103 bohr inter-image distance = 2.026 bohr ------------------------------ iteration 22 ------------------------------ tcpu = 344.5 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 348.8 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 354.0 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.037743 eV activation energy (<-) = 0.037743 eV image energy (eV) error (eV/A) frozen 1 -689.3155241 0.011070 T 2 -689.3784749 0.072142 F 3 -689.2777809 0.141589 F 4 -689.3784749 0.072146 F 5 -689.3155242 0.011061 T path length = 8.195 bohr inter-image distance = 2.049 bohr ------------------------------ iteration 23 ------------------------------ tcpu = 358.7 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 361.6 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 366.2 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.037286 eV activation energy (<-) = 0.037286 eV image energy (eV) error (eV/A) frozen 1 -689.3155241 0.011070 T 2 -689.3785283 0.075173 F 3 -689.2782381 0.136278 F 4 -689.3785283 0.075177 F 5 -689.3155242 0.011061 T path length = 8.200 bohr inter-image distance = 2.050 bohr ------------------------------ iteration 24 ------------------------------ tcpu = 368.8 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 372.1 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 376.3 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.035786 eV activation energy (<-) = 0.035786 eV image energy (eV) error (eV/A) frozen 1 -689.3155241 0.011070 T 2 -689.3787618 0.089866 F 3 -689.2797383 0.119874 F 4 -689.3787618 0.089870 F 5 -689.3155242 0.011061 T path length = 8.219 bohr inter-image distance = 2.055 bohr ------------------------------ iteration 25 ------------------------------ tcpu = 379.7 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 383.2 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 387.0 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.036711 eV activation energy (<-) = 0.036711 eV image energy (eV) error (eV/A) frozen 1 -689.3155241 0.011070 T 2 -689.3785805 0.074841 F 3 -689.2788129 0.129792 F 4 -689.3785805 0.074844 F 5 -689.3155242 0.011061 T path length = 8.207 bohr inter-image distance = 2.052 bohr ------------------------------ iteration 26 ------------------------------ tcpu = 390.2 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 393.1 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 396.2 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.036496 eV activation energy (<-) = 0.036496 eV image energy (eV) error (eV/A) frozen 1 -689.3155241 0.011070 T 2 -689.3785493 0.065790 F 3 -689.2790283 0.127998 F 4 -689.3785493 0.065793 F 5 -689.3155242 0.011061 T path length = 8.209 bohr inter-image distance = 2.052 bohr ------------------------------ iteration 27 ------------------------------ tcpu = 398.9 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 402.8 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 407.7 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.033585 eV activation energy (<-) = 0.033585 eV image energy (eV) error (eV/A) frozen 1 -689.3155241 0.011070 T 2 -689.3777523 0.067385 F 3 -689.2819387 0.090087 F 4 -689.3777523 0.067390 F 5 -689.3155242 0.011061 T path length = 8.249 bohr inter-image distance = 2.062 bohr ------------------------------ iteration 28 ------------------------------ tcpu = 411.7 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 414.9 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 418.8 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.034119 eV activation energy (<-) = 0.034120 eV image energy (eV) error (eV/A) frozen 1 -689.3155241 0.011070 T 2 -689.3780083 0.035420 F 3 -689.2814046 0.098034 F 4 -689.3780083 0.035422 F 5 -689.3155242 0.011061 T path length = 8.241 bohr inter-image distance = 2.060 bohr ------------------------------ iteration 29 ------------------------------ tcpu = 421.9 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 424.9 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 427.4 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.034060 eV activation energy (<-) = 0.034060 eV image energy (eV) error (eV/A) frozen 1 -689.3155241 0.011070 T 2 -689.3780599 0.030859 F 3 -689.2814640 0.097317 F 4 -689.3780599 0.030861 F 5 -689.3155242 0.011061 T path length = 8.242 bohr inter-image distance = 2.060 bohr ------------------------------ iteration 30 ------------------------------ tcpu = 429.9 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 432.7 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 436.4 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.033707 eV activation energy (<-) = 0.033707 eV image energy (eV) error (eV/A) frozen 1 -689.3155241 0.011070 T 2 -689.3779506 0.046420 F 3 -689.2818169 0.091853 F 4 -689.3779505 0.046423 F 5 -689.3155242 0.011061 T path length = 8.248 bohr inter-image distance = 2.062 bohr ------------------------------ iteration 31 ------------------------------ tcpu = 439.1 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 441.7 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 445.5 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.033287 eV activation energy (<-) = 0.033287 eV image energy (eV) error (eV/A) frozen 1 -689.3155241 0.011070 T 2 -689.3778810 0.058973 F 3 -689.2822372 0.084912 F 4 -689.3778810 0.058976 F 5 -689.3155242 0.011061 T path length = 8.255 bohr inter-image distance = 2.064 bohr ------------------------------ iteration 32 ------------------------------ tcpu = 448.0 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 452.7 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 458.0 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.032428 eV activation energy (<-) = 0.032428 eV image energy (eV) error (eV/A) frozen 1 -689.3155241 0.011070 T 2 -689.3776925 0.088411 F 3 -689.2830960 0.069102 F 4 -689.3776925 0.088415 F 5 -689.3155242 0.011061 T path length = 8.273 bohr inter-image distance = 2.068 bohr ------------------------------ iteration 33 ------------------------------ tcpu = 464.3 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 470.6 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 476.8 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.030770 eV activation energy (<-) = 0.030770 eV image energy (eV) error (eV/A) frozen 1 -689.3155241 0.011070 T 2 -689.3766251 0.207416 F 3 -689.2847540 0.005989 F 4 -689.3766251 0.207422 F 5 -689.3155242 0.011061 T path length = 8.346 bohr inter-image distance = 2.087 bohr ------------------------------ iteration 34 ------------------------------ tcpu = 480.7 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 485.2 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 490.1 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.031300 eV activation energy (<-) = 0.031300 eV image energy (eV) error (eV/A) frozen 1 -689.3155241 0.011070 T 2 -689.3773833 0.133890 F 3 -689.2842245 0.038576 F 4 -689.3773832 0.133894 F 5 -689.3155242 0.011061 T path length = 8.307 bohr inter-image distance = 2.077 bohr ------------------------------ iteration 35 ------------------------------ tcpu = 493.8 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 496.4 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 499.9 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.031370 eV activation energy (<-) = 0.031370 eV image energy (eV) error (eV/A) frozen 1 -689.3155241 0.011070 T 2 -689.3775933 0.115044 F 3 -689.2841537 0.040835 F 4 -689.3775933 0.115048 F 5 -689.3155242 0.011061 T path length = 8.304 bohr inter-image distance = 2.076 bohr ------------------------------ iteration 36 ------------------------------ tcpu = 502.4 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 505.4 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 507.8 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.031351 eV activation energy (<-) = 0.031351 eV image energy (eV) error (eV/A) frozen 1 -689.3155241 0.011070 T 2 -689.3779208 0.087826 F 3 -689.2841731 0.040579 F 4 -689.3779207 0.087829 F 5 -689.3155242 0.011061 T path length = 8.305 bohr inter-image distance = 2.076 bohr ------------------------------ iteration 37 ------------------------------ tcpu = 510.8 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 514.9 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 518.2 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.031277 eV activation energy (<-) = 0.031277 eV image energy (eV) error (eV/A) frozen 1 -689.3155241 0.011070 T 2 -689.3786040 0.023091 F 3 -689.2842476 0.038375 F 4 -689.3786041 0.023090 F 5 -689.3155242 0.011061 T path length = 8.310 bohr inter-image distance = 2.078 bohr --------------------------------------------------------------------------- neb: convergence achieved in 37 iterations NEB : 6m57.20s CPU 8m42.02s WALL This run was terminated on: 14: 4:18 8Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=