Program NEB v.6.0 (svn rev. 13286) starts on 8Feb2017 at 11:58:35 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 2 processors R & G space division: proc/nbgrp/npool/nimage = 2 parsing_file_name: symmetric_H2+H.in Reading input from pw_1.in Warning: card &IONS ignored Warning: card / ignored file HUSPBE.RRKJ3: wavefunction(s) nX renormalized Reading input from pw_2.in Warning: card &IONS ignored Warning: card / ignored file HUSPBE.RRKJ3: wavefunction(s) nX renormalized initial path length = 4.2553 bohr initial inter-image distance = 0.6079 bohr string_method = neb restart_mode = from_scratch opt_scheme = broyden num_of_images = 8 nstep_path = 20 CI_scheme = no-CI 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 = 0.2000 eV / A ------------------------------ iteration 1 ------------------------------ tcpu = 0.0 self-consistency for image 1 tcpu = 0.2 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 0.5 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 0.7 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 0.9 self-consistency for image 5 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 1.2 self-consistency for image 6 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 1.4 self-consistency for image 7 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 1.6 self-consistency for image 8 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 1.626991 eV activation energy (<-) = 1.626991 eV image energy (eV) error (eV/A) frozen 1 -49.5015676 0.013574 T 2 -49.1101137 1.835292 F 3 -48.4128662 2.249256 F 4 -47.8745770 1.873409 F 5 -47.8745770 1.873379 F 6 -48.4128662 2.249252 F 7 -49.1101137 1.835355 F 8 -49.5015679 0.011531 T path length = 4.255 bohr inter-image distance = 0.608 bohr ------------------------------ iteration 2 ------------------------------ tcpu = 1.8 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 2.0 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 2.2 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 2.5 self-consistency for image 5 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 2.7 self-consistency for image 6 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 3.0 self-consistency for image 7 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 1.385556 eV activation energy (<-) = 1.385557 eV image energy (eV) error (eV/A) frozen 1 -49.5015676 0.013574 T 2 -49.2214825 1.451926 F 3 -48.6082636 1.970485 F 4 -48.1160154 1.928506 F 5 -48.1160112 1.928496 F 6 -48.6082630 1.970490 F 7 -49.2214891 1.451909 F 8 -49.5015679 0.011531 T path length = 4.295 bohr inter-image distance = 0.614 bohr ------------------------------ iteration 3 ------------------------------ tcpu = 3.2 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 3.4 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 3.6 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 3.8 self-consistency for image 5 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 4.0 self-consistency for image 6 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 4.2 self-consistency for image 7 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 1.058248 eV activation energy (<-) = 1.058249 eV image energy (eV) error (eV/A) frozen 1 -49.5015676 0.013574 T 2 -49.3736484 1.177696 F 3 -48.8763138 1.635264 F 4 -48.4433200 1.701436 F 5 -48.4433192 1.701429 F 6 -48.8763100 1.635241 F 7 -49.3736493 1.177687 F 8 -49.5015679 0.011531 T path length = 4.449 bohr inter-image distance = 0.636 bohr ------------------------------ iteration 4 ------------------------------ tcpu = 4.4 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 4.7 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 4.9 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 5.1 self-consistency for image 5 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 5.3 self-consistency for image 6 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 5.5 self-consistency for image 7 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.729931 eV activation energy (<-) = 0.729931 eV image energy (eV) error (eV/A) frozen 1 -49.5015676 0.013574 T 2 -49.4648057 0.703108 F 3 -49.1209319 1.468041 F 4 -48.7716371 1.582528 F 5 -48.7716380 1.582510 F 6 -49.1209289 1.468071 F 7 -49.4648049 0.703126 F 8 -49.5015679 0.011531 T path length = 4.688 bohr inter-image distance = 0.670 bohr ------------------------------ iteration 5 ------------------------------ tcpu = 5.8 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 6.0 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 6.2 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 6.4 self-consistency for image 5 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 6.6 self-consistency for image 6 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 6.9 self-consistency for image 7 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.437259 eV activation energy (<-) = 0.437260 eV image energy (eV) error (eV/A) frozen 1 -49.5015676 0.013574 T 2 -49.4604170 0.963635 F 3 -49.3093386 1.228548 F 4 -49.0643083 1.312488 F 5 -49.0643100 1.312464 F 6 -49.3093371 1.228571 F 7 -49.4604185 0.963623 F 8 -49.5015679 0.011531 T path length = 4.984 bohr inter-image distance = 0.712 bohr ------------------------------ iteration 6 ------------------------------ tcpu = 7.1 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 7.3 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 7.5 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 7.7 self-consistency for image 5 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 7.9 self-consistency for image 6 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 8.1 self-consistency for image 7 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.230895 eV activation energy (<-) = 0.230895 eV image energy (eV) error (eV/A) frozen 1 -49.5015676 0.013574 T 2 -49.3750525 2.171438 F 3 -49.3809302 1.350967 F 4 -49.2706726 0.882107 F 5 -49.2706738 0.882086 F 6 -49.3809305 1.350919 F 7 -49.3750575 2.171343 F 8 -49.5015679 0.011531 T path length = 5.311 bohr inter-image distance = 0.759 bohr ------------------------------ iteration 7 ------------------------------ tcpu = 8.4 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 8.6 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 8.8 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 9.0 self-consistency for image 5 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 9.2 self-consistency for image 6 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 9.4 self-consistency for image 7 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.298851 eV activation energy (<-) = 0.298852 eV image energy (eV) error (eV/A) frozen 1 -49.5015676 0.013574 T 2 -49.4724985 0.651254 F 3 -49.3807652 0.581606 F 4 -49.2027164 1.053198 F 5 -49.2027175 1.053177 F 6 -49.3807647 0.581629 F 7 -49.4724986 0.651248 F 8 -49.5015679 0.011531 T path length = 5.080 bohr inter-image distance = 0.726 bohr ------------------------------ iteration 8 ------------------------------ tcpu = 9.6 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 9.8 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 10.0 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 10.2 self-consistency for image 5 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 10.5 self-consistency for image 6 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 10.7 self-consistency for image 7 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.225918 eV activation energy (<-) = 0.225918 eV image energy (eV) error (eV/A) frozen 1 -49.5015676 0.013574 T 2 -49.4763149 0.242196 F 3 -49.3998391 0.170199 F 4 -49.2756496 0.682790 F 5 -49.2756499 0.682788 F 6 -49.3998392 0.170196 F 7 -49.4763151 0.242176 F 8 -49.5015679 0.011531 T path length = 5.183 bohr inter-image distance = 0.740 bohr ------------------------------ iteration 9 ------------------------------ tcpu = 10.9 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 = 11.2 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 11.4 self-consistency for image 5 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 11.6 self-consistency for image 6 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 11.8 self-consistency for image 7 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.196783 eV activation energy (<-) = 0.196783 eV image energy (eV) error (eV/A) frozen 1 -49.5015676 0.013574 T 2 -49.4770154 0.212119 F 3 -49.4056314 0.225686 F 4 -49.3047847 0.385335 F 5 -49.3047848 0.385333 F 6 -49.4056314 0.225680 F 7 -49.4770155 0.212113 F 8 -49.5015679 0.011531 T path length = 5.247 bohr inter-image distance = 0.750 bohr ------------------------------ iteration 10 ------------------------------ tcpu = 12.0 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 12.2 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 12.3 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 12.5 self-consistency for image 5 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 12.7 self-consistency for image 6 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 12.9 self-consistency for image 7 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.189994 eV activation energy (<-) = 0.189994 eV image energy (eV) error (eV/A) frozen 1 -49.5015676 0.013574 T 2 -49.4783276 0.149106 F 3 -49.4032537 0.148887 F 4 -49.3115739 0.306076 F 5 -49.3115739 0.306077 F 6 -49.4032538 0.148886 F 7 -49.4783276 0.149103 F 8 -49.5015679 0.011531 T path length = 5.262 bohr inter-image distance = 0.752 bohr ------------------------------ iteration 11 ------------------------------ tcpu = 13.0 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 13.2 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 13.4 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 13.5 self-consistency for image 5 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 13.7 self-consistency for image 6 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 13.9 self-consistency for image 7 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.191357 eV activation energy (<-) = 0.191357 eV image energy (eV) error (eV/A) frozen 1 -49.5015676 0.013574 T 2 -49.4777074 0.019111 F 3 -49.4031069 0.193539 F 4 -49.3102111 0.269739 F 5 -49.3102111 0.269738 F 6 -49.4031070 0.193537 F 7 -49.4777074 0.019110 F 8 -49.5015679 0.011531 T path length = 5.268 bohr inter-image distance = 0.753 bohr ------------------------------ iteration 12 ------------------------------ tcpu = 14.1 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 14.3 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 14.5 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 14.7 self-consistency for image 5 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 14.9 self-consistency for image 6 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 15.1 self-consistency for image 7 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.373240 eV activation energy (<-) = 0.373241 eV image energy (eV) error (eV/A) frozen 1 -49.5015676 0.013574 T 2 -49.4461409 1.127157 F 3 -49.3767069 0.464591 F 4 -49.1283272 2.101458 F 5 -49.1283272 2.101454 F 6 -49.3767070 0.464587 F 7 -49.4461430 1.127108 F 8 -49.5015679 0.011531 T path length = 5.754 bohr inter-image distance = 0.822 bohr ------------------------------ iteration 13 ------------------------------ tcpu = 15.3 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 15.5 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 15.7 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 15.9 self-consistency for image 5 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 16.2 self-consistency for image 6 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 16.4 self-consistency for image 7 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.187402 eV activation energy (<-) = 0.187402 eV image energy (eV) error (eV/A) frozen 1 -49.5015676 0.013574 T 2 -49.4774313 0.115238 F 3 -49.4007959 0.050326 F 4 -49.3141654 0.072982 F 5 -49.3141655 0.072983 F 6 -49.4007959 0.050327 F 7 -49.4774313 0.115238 F 8 -49.5015679 0.011531 T path length = 5.307 bohr inter-image distance = 0.758 bohr --------------------------------------------------------------------------- neb: convergence achieved in 13 iterations NEB : 16.36s CPU 16.59s WALL This run was terminated on: 11:58:51 8Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=