Program NEB v.6.0 (svn rev. 13286) starts on 8Feb2017 at 11:58:51 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: asymmetric_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 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 1 ------------------------------ tcpu = 0.0 self-consistency for image 1 tcpu = 0.3 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 = 1.0 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 = 1.5 self-consistency for image 7 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 1.7 self-consistency for image 8 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.187402 eV activation energy (<-) = 0.187403 eV image energy (eV) error (eV/A) frozen 1 -49.5015676 0.013574 T 2 -49.4774313 0.115258 F 3 -49.4007958 0.050805 F 4 -49.3141653 0.072968 F 5 -49.3141654 0.196812 F 6 -49.4007958 0.050705 F 7 -49.4774313 0.115262 F 8 -49.5015679 0.011531 T path length = 5.307 bohr inter-image distance = 0.758 bohr ------------------------------ iteration 2 ------------------------------ tcpu = 2.0 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 2.1 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 2.3 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 = 2.6 self-consistency for image 6 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 2.8 self-consistency for image 7 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.190765 eV activation energy (<-) = 0.190765 eV image energy (eV) error (eV/A) frozen 1 -49.5015676 0.013574 T 2 -49.4765058 0.025132 F 3 -49.3988423 0.132047 F 4 -49.3147707 0.053749 F 5 -49.3108028 0.208557 F 6 -49.3991542 0.129010 F 7 -49.4764568 0.003500 F 8 -49.5015679 0.011531 T path length = 5.311 bohr inter-image distance = 0.759 bohr ------------------------------ iteration 3 ------------------------------ tcpu = 3.0 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 3.1 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 3.3 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 3.5 self-consistency for image 5 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 3.6 self-consistency for image 6 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 3.8 self-consistency for image 7 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.189921 eV activation energy (<-) = 0.189922 eV image energy (eV) error (eV/A) frozen 1 -49.5015676 0.013574 T 2 -49.4770222 0.025158 F 3 -49.4008307 0.020992 F 4 -49.3149270 0.065556 F 5 -49.3116463 0.197580 F 6 -49.3991648 0.040864 F 7 -49.4769998 0.104481 F 8 -49.5015679 0.011531 T path length = 5.310 bohr inter-image distance = 0.759 bohr broyden uphill step : history is reset ------------------------------ iteration 4 ------------------------------ tcpu = 3.9 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 4.1 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 4.3 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 4.4 self-consistency for image 5 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 4.6 self-consistency for image 6 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 4.8 self-consistency for image 7 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.191421 eV activation energy (<-) = 0.191422 eV image energy (eV) error (eV/A) frozen 1 -49.5015676 0.013574 T 2 -49.4769142 0.008576 F 3 -49.4009801 0.006154 F 4 -49.3154522 0.099375 F 5 -49.3101462 0.188340 F 6 -49.3988696 0.160418 F 7 -49.4765482 0.028095 F 8 -49.5015679 0.011531 T path length = 5.314 bohr inter-image distance = 0.759 bohr ------------------------------ iteration 5 ------------------------------ tcpu = 4.9 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 5.1 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 5.3 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 5.5 self-consistency for image 5 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 5.7 self-consistency for image 6 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 5.9 self-consistency for image 7 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.203739 eV activation energy (<-) = 0.203739 eV image energy (eV) error (eV/A) frozen 1 -49.5015676 0.013574 T 2 -49.4773737 0.009038 F 3 -49.4018778 0.684068 F 4 -49.3250947 0.341877 F 5 -49.2978285 0.116934 F 6 -49.3763771 0.294163 F 7 -49.4749618 0.804306 F 8 -49.5015679 0.011531 T path length = 5.356 bohr inter-image distance = 0.765 bohr ------------------------------ iteration 6 ------------------------------ 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 = 6.2 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 6.4 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 6.6 self-consistency for image 5 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 6.9 self-consistency for image 6 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 7.1 self-consistency for image 7 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.254251 eV activation energy (<-) = 0.254252 eV image energy (eV) error (eV/A) frozen 1 -49.5015676 0.013574 T 2 -49.4783667 0.691950 F 3 -49.4164089 0.623502 F 4 -49.3176122 1.179233 F 5 -49.2473162 1.121026 F 6 -49.3391617 0.128672 F 7 -49.4623787 0.531302 F 8 -49.5015679 0.011531 T path length = 5.490 bohr inter-image distance = 0.784 bohr ------------------------------ iteration 7 ------------------------------ tcpu = 7.3 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 7.4 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 7.6 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 7.8 self-consistency for image 5 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 8.1 self-consistency for image 6 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 8.3 self-consistency for image 7 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.204328 eV activation energy (<-) = 0.204328 eV image energy (eV) error (eV/A) frozen 1 -49.5015676 0.013574 T 2 -49.4786694 0.258517 F 3 -49.4117426 0.359951 F 4 -49.3358145 0.455319 F 5 -49.2972398 0.109600 F 6 -49.3655824 0.081867 F 7 -49.4685688 0.284287 F 8 -49.5015679 0.011531 T path length = 5.345 bohr inter-image distance = 0.764 bohr ------------------------------ iteration 8 ------------------------------ tcpu = 8.5 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 (->) = 0.202431 eV activation energy (<-) = 0.202432 eV image energy (eV) error (eV/A) frozen 1 -49.5015676 0.013574 T 2 -49.4800381 0.233283 F 3 -49.4169512 0.384993 F 4 -49.3435716 0.320597 F 5 -49.2991363 0.128773 F 6 -49.3594883 0.085141 F 7 -49.4653976 0.118930 F 8 -49.5015679 0.011531 T path length = 5.339 bohr inter-image distance = 0.763 bohr ------------------------------ iteration 9 ------------------------------ 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 = 9.7 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 9.9 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 10.1 self-consistency for image 5 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 10.3 self-consistency for image 6 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 10.4 self-consistency for image 7 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.202202 eV activation energy (<-) = 0.202202 eV image energy (eV) error (eV/A) frozen 1 -49.5015676 0.013574 T 2 -49.4812666 0.227278 F 3 -49.4219879 0.228826 F 4 -49.3477668 0.105711 F 5 -49.2993656 0.066756 F 6 -49.3587641 0.026437 F 7 -49.4644649 0.008653 F 8 -49.5015679 0.011531 T path length = 5.325 bohr inter-image distance = 0.761 bohr ------------------------------ iteration 10 ------------------------------ tcpu = 10.6 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 10.8 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 11.0 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 11.2 self-consistency for image 5 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 11.3 self-consistency for image 6 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 11.5 self-consistency for image 7 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.202757 eV activation energy (<-) = 0.202757 eV image energy (eV) error (eV/A) frozen 1 -49.5015676 0.013574 T 2 -49.4831528 0.071940 F 3 -49.4271407 0.068159 F 4 -49.3504937 0.022387 F 5 -49.2988106 0.068305 F 6 -49.3592178 0.077361 F 7 -49.4641874 0.052885 F 8 -49.5015679 0.011531 T path length = 5.319 bohr inter-image distance = 0.760 bohr ------------------------------ iteration 11 ------------------------------ tcpu = 11.6 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 11.8 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 12.0 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 12.1 self-consistency for image 5 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 12.3 self-consistency for image 6 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 12.4 self-consistency for image 7 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.202924 eV activation energy (<-) = 0.202925 eV image energy (eV) error (eV/A) frozen 1 -49.5015676 0.013574 T 2 -49.4835683 0.029619 F 3 -49.4281476 0.006718 F 4 -49.3504380 0.014734 F 5 -49.2986434 0.057846 F 6 -49.3602372 0.051455 F 7 -49.4645006 0.055869 F 8 -49.5015679 0.011531 T path length = 5.320 bohr inter-image distance = 0.760 bohr ------------------------------ iteration 12 ------------------------------ tcpu = 12.6 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 12.7 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 12.9 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 13.0 self-consistency for image 5 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 13.2 self-consistency for image 6 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 13.4 self-consistency for image 7 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.203014 eV activation energy (<-) = 0.203014 eV image energy (eV) error (eV/A) frozen 1 -49.5015676 0.013574 T 2 -49.4834920 0.018787 F 3 -49.4276119 0.025756 F 4 -49.3499641 0.015305 F 5 -49.2985540 0.045772 F 6 -49.3607502 0.045474 F 7 -49.4649010 0.024392 F 8 -49.5015679 0.011531 T path length = 5.322 bohr inter-image distance = 0.760 bohr --------------------------------------------------------------------------- neb: convergence achieved in 12 iterations NEB : 13.35s CPU 13.53s WALL This run was terminated on: 11:59: 5 8Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=