Program NEB v.6.0 (svn rev. 13286) starts on 8Feb2017 at 14: 4:18 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_bc3.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 = 11.8 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 26.0 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 38.9 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 55.8 self-consistency for image 5 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.538554 eV activation energy (<-) = 0.538556 eV image energy (eV) error (eV/A) frozen 1 -689.3121235 0.019754 T 2 -689.1734632 1.154575 F 3 -688.7735691 1.066059 F 4 -689.1734668 1.156949 F 5 -689.3121250 0.019646 T path length = 7.653 bohr inter-image distance = 1.913 bohr ------------------------------ iteration 2 ------------------------------ tcpu = 67.1 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 72.5 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 77.1 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.527134 eV activation energy (<-) = 0.527136 eV image energy (eV) error (eV/A) frozen 1 -689.3121235 0.019754 T 2 -689.1868124 1.131304 F 3 -688.7849894 1.058292 F 4 -689.1868384 1.129215 F 5 -689.3121250 0.019646 T path length = 7.653 bohr inter-image distance = 1.913 bohr ------------------------------ iteration 3 ------------------------------ tcpu = 83.3 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 95.8 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 108.1 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.353841 eV activation energy (<-) = 0.353843 eV image energy (eV) error (eV/A) frozen 1 -689.3121235 0.019754 T 2 -689.3472587 0.517434 F 3 -688.9582825 0.908718 F 4 -689.3470832 0.518656 F 5 -689.3121250 0.019646 T path length = 7.726 bohr inter-image distance = 1.932 bohr ------------------------------ iteration 4 ------------------------------ tcpu = 120.4 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 133.1 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 145.6 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.207256 eV activation energy (<-) = 0.207257 eV image energy (eV) error (eV/A) frozen 1 -689.3121235 0.019754 T 2 -689.3562796 0.498795 F 3 -689.1048679 0.713727 F 4 -689.3566038 0.495978 F 5 -689.3121250 0.019646 T path length = 7.919 bohr inter-image distance = 1.980 bohr ------------------------------ iteration 5 ------------------------------ tcpu = 159.6 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 166.3 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 173.6 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.224780 eV activation energy (<-) = 0.224782 eV image energy (eV) error (eV/A) frozen 1 -689.3121235 0.019754 T 2 -689.3699709 0.280137 F 3 -689.0873431 0.741933 F 4 -689.3701283 0.275259 F 5 -689.3121250 0.019646 T path length = 7.873 bohr inter-image distance = 1.968 bohr ------------------------------ iteration 6 ------------------------------ tcpu = 180.5 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 185.8 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 191.9 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.214211 eV activation energy (<-) = 0.214212 eV image energy (eV) error (eV/A) frozen 1 -689.3121235 0.019754 T 2 -689.3673369 0.324697 F 3 -689.0979127 0.724612 F 4 -689.3675197 0.320766 F 5 -689.3121250 0.019646 T path length = 7.881 bohr inter-image distance = 1.970 bohr ------------------------------ iteration 7 ------------------------------ tcpu = 197.2 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 202.3 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 207.1 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.206881 eV activation energy (<-) = 0.206883 eV image energy (eV) error (eV/A) frozen 1 -689.3121235 0.019754 T 2 -689.3679169 0.317096 F 3 -689.1052423 0.708295 F 4 -689.3680772 0.314017 F 5 -689.3121250 0.019646 T path length = 7.877 bohr inter-image distance = 1.969 bohr ------------------------------ iteration 8 ------------------------------ tcpu = 211.8 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 221.6 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 233.3 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.082723 eV activation energy (<-) = 0.082725 eV image energy (eV) error (eV/A) frozen 1 -689.3121235 0.019754 T 2 -689.3719427 0.464207 F 3 -689.2294000 0.412598 F 4 -689.3719747 0.462456 F 5 -689.3121250 0.019646 T path length = 7.965 bohr inter-image distance = 1.991 bohr ------------------------------ iteration 9 ------------------------------ tcpu = 246.0 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 255.6 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 265.3 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.084983 eV activation energy (<-) = 0.084985 eV image energy (eV) error (eV/A) frozen 1 -689.3121235 0.019754 T 2 -689.3726620 0.395176 F 3 -689.2271403 0.418155 F 4 -689.3726895 0.394107 F 5 -689.3121250 0.019646 T path length = 7.959 bohr inter-image distance = 1.990 bohr ------------------------------ iteration 10 ------------------------------ tcpu = 270.8 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 276.6 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 283.5 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.078519 eV activation energy (<-) = 0.078521 eV image energy (eV) error (eV/A) frozen 1 -689.3121235 0.019754 T 2 -689.3723698 0.419497 F 3 -689.2336041 0.398102 F 4 -689.3724086 0.418127 F 5 -689.3121250 0.019646 T path length = 7.976 bohr inter-image distance = 1.994 bohr ------------------------------ iteration 11 ------------------------------ tcpu = 288.5 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 293.1 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 299.3 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.073059 eV activation energy (<-) = 0.073060 eV image energy (eV) error (eV/A) frozen 1 -689.3121235 0.019754 T 2 -689.3731527 0.336558 F 3 -689.2390649 0.375205 F 4 -689.3731954 0.335787 F 5 -689.3121250 0.019646 T path length = 7.992 bohr inter-image distance = 1.998 bohr ------------------------------ iteration 12 ------------------------------ tcpu = 303.8 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 313.1 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 329.5 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.028832 eV activation energy (<-) = 0.028834 eV image energy (eV) error (eV/A) frozen 1 -689.3121235 0.019754 T 2 -689.3693172 0.424072 F 3 -689.2832913 0.033240 F 4 -689.3694213 0.419878 F 5 -689.3121250 0.019646 T path length = 8.360 bohr inter-image distance = 2.090 bohr ------------------------------ iteration 13 ------------------------------ tcpu = 339.5 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 346.4 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 359.5 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.039160 eV activation energy (<-) = 0.039161 eV image energy (eV) error (eV/A) frozen 1 -689.3121235 0.019754 T 2 -689.3744519 0.172417 F 3 -689.2729640 0.181014 F 4 -689.3745229 0.171759 F 5 -689.3121250 0.019646 T path length = 8.167 bohr inter-image distance = 2.042 bohr ------------------------------ iteration 14 ------------------------------ tcpu = 366.1 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 371.2 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 376.8 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.037825 eV activation energy (<-) = 0.037826 eV image energy (eV) error (eV/A) frozen 1 -689.3121235 0.019754 T 2 -689.3748077 0.160020 F 3 -689.2742985 0.171775 F 4 -689.3748717 0.159292 F 5 -689.3121250 0.019646 T path length = 8.180 bohr inter-image distance = 2.045 bohr ------------------------------ iteration 15 ------------------------------ tcpu = 382.1 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 386.1 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 389.6 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.037726 eV activation energy (<-) = 0.037728 eV image energy (eV) error (eV/A) frozen 1 -689.3121235 0.019754 T 2 -689.3752834 0.154136 F 3 -689.2743972 0.170381 F 4 -689.3753371 0.153010 F 5 -689.3121250 0.019646 T path length = 8.179 bohr inter-image distance = 2.045 bohr ------------------------------ iteration 16 ------------------------------ tcpu = 393.6 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 401.2 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 409.4 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.034557 eV activation energy (<-) = 0.034558 eV image energy (eV) error (eV/A) frozen 1 -689.3121235 0.019754 T 2 -689.3777088 0.070703 F 3 -689.2775667 0.136817 F 4 -689.3777243 0.068634 F 5 -689.3121250 0.019646 T path length = 8.199 bohr inter-image distance = 2.050 bohr ------------------------------ iteration 17 ------------------------------ tcpu = 417.5 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 422.2 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 426.3 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.034289 eV activation energy (<-) = 0.034290 eV image energy (eV) error (eV/A) frozen 1 -689.3121235 0.019754 T 2 -689.3776736 0.074049 F 3 -689.2778347 0.130266 F 4 -689.3776876 0.072244 F 5 -689.3121250 0.019646 T path length = 8.202 bohr inter-image distance = 2.051 bohr ------------------------------ iteration 18 ------------------------------ tcpu = 430.8 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 435.3 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 440.2 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.033835 eV activation energy (<-) = 0.033836 eV image energy (eV) error (eV/A) frozen 1 -689.3121235 0.019754 T 2 -689.3777194 0.068141 F 3 -689.2782888 0.127187 F 4 -689.3777318 0.066575 F 5 -689.3121250 0.019646 T path length = 8.208 bohr inter-image distance = 2.052 bohr broyden uphill step : history is reset ------------------------------ iteration 19 ------------------------------ tcpu = 444.9 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 448.0 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 451.0 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.033680 eV activation energy (<-) = 0.033682 eV image energy (eV) error (eV/A) frozen 1 -689.3121235 0.019754 T 2 -689.3777862 0.062550 F 3 -689.2784431 0.126639 F 4 -689.3777974 0.061264 F 5 -689.3121250 0.019646 T path length = 8.210 bohr inter-image distance = 2.052 bohr ------------------------------ iteration 20 ------------------------------ tcpu = 454.1 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 459.5 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 467.3 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.030836 eV activation energy (<-) = 0.030837 eV image energy (eV) error (eV/A) frozen 1 -689.3121235 0.019754 T 2 -689.3789442 0.045988 F 3 -689.2812875 0.083144 F 4 -689.3789325 0.043114 F 5 -689.3121250 0.019646 T path length = 8.259 bohr inter-image distance = 2.065 bohr ------------------------------ iteration 21 ------------------------------ tcpu = 472.7 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 476.1 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 479.0 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.030861 eV activation energy (<-) = 0.030862 eV image energy (eV) error (eV/A) frozen 1 -689.3121235 0.019754 T 2 -689.3788744 0.035937 F 3 -689.2812628 0.084085 F 4 -689.3788651 0.033672 F 5 -689.3121250 0.019646 T path length = 8.258 bohr inter-image distance = 2.064 bohr ------------------------------ iteration 22 ------------------------------ tcpu = 482.4 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 485.3 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 488.3 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.030743 eV activation energy (<-) = 0.030744 eV image energy (eV) error (eV/A) frozen 1 -689.3121235 0.019754 T 2 -689.3913884 0.035532 F 3 -689.2813808 0.083789 F 4 -689.3915755 0.033446 F 5 -689.3121250 0.019646 T path length = 8.260 bohr inter-image distance = 2.065 bohr ------------------------------ iteration 23 ------------------------------ tcpu = 491.1 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 493.7 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 498.3 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.030627 eV activation energy (<-) = 0.030629 eV image energy (eV) error (eV/A) frozen 1 -689.3121235 0.019754 T 2 -689.3789007 0.034851 F 3 -689.2814963 0.078680 F 4 -689.3788921 0.032901 F 5 -689.3121250 0.019646 T path length = 8.263 bohr inter-image distance = 2.066 bohr ------------------------------ iteration 24 ------------------------------ tcpu = 500.9 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 503.8 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 509.2 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.030467 eV activation energy (<-) = 0.030469 eV image energy (eV) error (eV/A) frozen 1 -689.3121235 0.019754 T 2 -689.3930986 0.030156 F 3 -689.2816564 0.073114 F 4 -689.3934681 0.028631 F 5 -689.3121250 0.019646 T path length = 8.266 bohr inter-image distance = 2.067 bohr ------------------------------ iteration 25 ------------------------------ tcpu = 511.8 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 = 520.4 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.030158 eV activation energy (<-) = 0.030160 eV image energy (eV) error (eV/A) frozen 1 -689.3121235 0.019754 T 2 -689.3788485 0.019400 F 3 -689.2819654 0.064520 F 4 -689.3788452 0.018778 F 5 -689.3121250 0.019646 T path length = 8.274 bohr inter-image distance = 2.068 bohr ------------------------------ iteration 26 ------------------------------ tcpu = 523.5 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 527.6 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 534.1 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.029586 eV activation energy (<-) = 0.029588 eV image energy (eV) error (eV/A) frozen 1 -689.3121235 0.019754 T 2 -689.3787684 0.005959 F 3 -689.2825374 0.055586 F 4 -689.3787689 0.005468 F 5 -689.3121250 0.019646 T path length = 8.288 bohr inter-image distance = 2.072 bohr ------------------------------ iteration 27 ------------------------------ tcpu = 537.8 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 541.9 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 548.8 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.028943 eV activation energy (<-) = 0.028944 eV image energy (eV) error (eV/A) frozen 1 -689.3121235 0.019754 T 2 -689.3786335 0.030061 F 3 -689.2831810 0.038096 F 4 -689.3786485 0.026902 F 5 -689.3121250 0.019646 T path length = 8.308 bohr inter-image distance = 2.077 bohr --------------------------------------------------------------------------- neb: convergence achieved in 27 iterations NEB : 8m 8.80s CPU 9m13.02s WALL This run was terminated on: 14:13:31 8Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=