Program NEB v.6.0 (svn rev. 13286) starts on 8Feb2017 at 14:22:12 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_fcp1.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 target Fermi energy = -5.0239 eV Fermi_thr = 0.0136 V ------------------------------ iteration 1 ------------------------------ tcpu = 0.2 self-consistency for image 1 tcpu = 28.4 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 45.6 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 77.5 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 95.6 self-consistency for image 5 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.538569 eV activation energy (<-) = 0.538836 eV image energy (eV) error (eV/A) frozen 1 -689.3174563 0.031705 T 2 -689.1787017 1.169483 F 3 -688.7788868 1.081279 F 4 -689.1787739 1.172081 F 5 -689.3177232 0.032232 T image Fermi energy (eV) error (V) tot_charge 1 -4.999548 -0.024395 0.021755 2 -4.954951 -0.068992 0.021865 3 -4.959825 -0.064117 0.021975 4 -4.958547 -0.065396 0.022085 5 -5.011818 -0.012125 0.022195 path length = 7.653 bohr inter-image distance = 1.913 bohr ------------------------------ iteration 2 ------------------------------ tcpu = 112.3 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 124.7 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 134.1 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.526803 eV activation energy (<-) = 0.527070 eV image energy (eV) error (eV/A) frozen 1 -689.3174563 0.031705 T 2 -689.1924146 1.145914 F 3 -688.7906537 1.073354 F 4 -689.1925395 1.145826 F 5 -689.3177232 0.032232 T image Fermi energy (eV) error (V) tot_charge 1 -4.999548 -0.024395 0.021755 2 -4.955976 -0.067966 0.022372 3 -4.960550 -0.063393 0.022446 4 -4.960332 -0.063610 0.022566 5 -5.011818 -0.012125 0.022195 path length = 7.653 bohr inter-image distance = 1.913 bohr ------------------------------ iteration 3 ------------------------------ tcpu = 141.7 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 159.0 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 176.4 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.352400 eV activation energy (<-) = 0.352667 eV image energy (eV) error (eV/A) frozen 1 -689.3174563 0.031705 T 2 -689.3538209 0.530781 F 3 -688.9650565 0.925953 F 4 -689.3538828 0.528999 F 5 -689.3177232 0.032232 T image Fermi energy (eV) error (V) tot_charge 1 -4.999548 -0.024395 0.021755 2 -4.892064 -0.131879 0.024425 3 -4.894195 -0.129747 0.024361 4 -4.894501 -0.129441 0.024487 5 -5.011818 -0.012125 0.022195 path length = 7.726 bohr inter-image distance = 1.932 bohr ------------------------------ iteration 4 ------------------------------ tcpu = 188.2 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 200.3 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 212.2 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.207802 eV activation energy (<-) = 0.208069 eV image energy (eV) error (eV/A) frozen 1 -689.3174563 0.031705 T 2 -689.3610439 0.493081 F 3 -689.1096540 0.724876 F 4 -689.3609023 0.480872 F 5 -689.3177232 0.032232 T image Fermi energy (eV) error (V) tot_charge 1 -4.999548 -0.024395 0.021755 2 -4.715837 -0.308106 0.020441 3 -4.710334 -0.313609 0.020617 4 -4.710610 -0.313333 0.020709 5 -5.011818 -0.012125 0.022195 path length = 7.919 bohr inter-image distance = 1.980 bohr ------------------------------ iteration 5 ------------------------------ tcpu = 222.4 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 229.7 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 237.3 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.219650 eV activation energy (<-) = 0.219917 eV image energy (eV) error (eV/A) frozen 1 -689.3174563 0.031705 T 2 -689.3775927 0.284939 F 3 -689.0978067 0.750384 F 4 -689.3774107 0.285699 F 5 -689.3177232 0.032232 T image Fermi energy (eV) error (V) tot_charge 1 -4.999548 -0.024395 0.021755 2 -4.890881 -0.133062 0.027407 3 -4.872011 -0.151931 0.027004 4 -4.884710 -0.139233 0.027147 5 -5.011818 -0.012125 0.022195 path length = 7.876 bohr inter-image distance = 1.969 bohr ------------------------------ iteration 6 ------------------------------ tcpu = 244.6 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 249.9 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 256.3 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.206316 eV activation energy (<-) = 0.206583 eV image energy (eV) error (eV/A) frozen 1 -689.3174563 0.031705 T 2 -689.3776739 0.329339 F 3 -689.1111406 0.736641 F 4 -689.3775998 0.330105 F 5 -689.3177232 0.032232 T image Fermi energy (eV) error (V) tot_charge 1 -4.999548 -0.024395 0.021755 2 -4.980021 -0.043922 0.031426 3 -4.973234 -0.050708 0.031593 4 -4.978514 -0.045428 0.031353 5 -5.011818 -0.012125 0.022195 path length = 7.884 bohr inter-image distance = 1.971 bohr ------------------------------ iteration 7 ------------------------------ tcpu = 261.7 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 266.5 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 271.2 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.197279 eV activation energy (<-) = 0.197546 eV image energy (eV) error (eV/A) frozen 1 -689.3174563 0.031705 T 2 -689.3793313 0.315459 F 3 -689.1201776 0.721722 F 4 -689.3792874 0.315935 F 5 -689.3177232 0.032232 T image Fermi energy (eV) error (V) tot_charge 1 -4.999548 -0.024395 0.021755 2 -5.014513 -0.009429 0.032753 3 -5.006698 -0.017244 0.033125 4 -5.013840 -0.010103 0.032725 5 -5.011818 -0.012125 0.022195 path length = 7.880 bohr inter-image distance = 1.970 bohr ------------------------------ iteration 8 ------------------------------ tcpu = 275.9 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 285.6 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 317.1 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.071303 eV activation energy (<-) = 0.071570 eV image energy (eV) error (eV/A) frozen 1 -689.3174563 0.031705 T 2 -689.3844434 0.473245 F 3 -689.2461533 0.407583 F 4 -689.3844276 0.473617 F 5 -689.3177232 0.032232 T image Fermi energy (eV) error (V) tot_charge 1 -4.999548 -0.024395 0.021755 2 -5.070566 0.046624 0.033038 3 -4.931655 -0.092287 0.033646 4 -5.070258 0.046316 0.033030 5 -5.011818 -0.012125 0.022195 path length = 7.975 bohr inter-image distance = 1.994 bohr ------------------------------ iteration 9 ------------------------------ tcpu = 327.8 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 332.6 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 337.5 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.075386 eV activation energy (<-) = 0.075653 eV image energy (eV) error (eV/A) frozen 1 -689.3174563 0.031705 T 2 -689.3849229 0.395452 F 3 -689.2420700 0.424855 F 4 -689.3849040 0.395695 F 5 -689.3177232 0.032232 T image Fermi energy (eV) error (V) tot_charge 1 -4.999548 -0.024395 0.021755 2 -5.057596 0.033653 0.032801 3 -4.917263 -0.106680 0.033005 4 -5.057158 0.033216 0.032780 5 -5.011818 -0.012125 0.022195 path length = 7.966 bohr inter-image distance = 1.991 bohr ------------------------------ iteration 10 ------------------------------ tcpu = 342.3 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 347.8 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 354.4 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.066273 eV activation energy (<-) = 0.066540 eV image energy (eV) error (eV/A) frozen 1 -689.3174563 0.031705 T 2 -689.3843126 0.422532 F 3 -689.2511836 0.397735 F 4 -689.3842769 0.422776 F 5 -689.3177232 0.032232 T image Fermi energy (eV) error (V) tot_charge 1 -4.999548 -0.024395 0.021755 2 -5.047950 0.024007 0.032186 3 -4.989336 -0.034606 0.036228 4 -5.047070 0.023127 0.032144 5 -5.011818 -0.012125 0.022195 path length = 7.984 bohr inter-image distance = 1.996 bohr ------------------------------ iteration 11 ------------------------------ tcpu = 359.8 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 364.3 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 369.8 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.062203 eV activation energy (<-) = 0.062470 eV image energy (eV) error (eV/A) frozen 1 -689.3174563 0.031705 T 2 -689.3843934 0.355279 F 3 -689.2552537 0.385829 F 4 -689.3843770 0.355470 F 5 -689.3177232 0.032232 T image Fermi energy (eV) error (V) tot_charge 1 -4.999548 -0.024395 0.021755 2 -5.025793 0.001850 0.031461 3 -5.011128 -0.012814 0.037273 4 -5.025496 0.001553 0.031446 5 -5.011818 -0.012125 0.022195 path length = 7.993 bohr inter-image distance = 1.998 bohr ------------------------------ iteration 12 ------------------------------ tcpu = 374.3 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 384.4 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 397.0 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.018799 eV activation energy (<-) = 0.019066 eV image energy (eV) error (eV/A) frozen 1 -689.3174563 0.031705 T 2 -689.3832130 0.494419 F 3 -689.2986576 0.057100 F 4 -689.3832026 0.495278 F 5 -689.3177232 0.032232 T image Fermi energy (eV) error (V) tot_charge 1 -4.999548 -0.024395 0.021755 2 -4.994024 -0.029918 0.031405 3 -4.983747 -0.040196 0.037660 4 -4.993737 -0.030205 0.031399 5 -5.011818 -0.012125 0.022195 path length = 8.324 bohr inter-image distance = 2.081 bohr ------------------------------ iteration 13 ------------------------------ tcpu = 407.1 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 = 424.7 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.031204 eV activation energy (<-) = 0.031471 eV image energy (eV) error (eV/A) frozen 1 -689.3174563 0.031705 T 2 -689.3870980 0.148212 F 3 -689.2862526 0.207858 F 4 -689.3870797 0.148076 F 5 -689.3177232 0.032232 T image Fermi energy (eV) error (V) tot_charge 1 -4.999548 -0.024395 0.021755 2 -5.011358 -0.012584 0.031458 3 -4.985567 -0.038376 0.037092 4 -5.010961 -0.012981 0.031443 5 -5.011818 -0.012125 0.022195 path length = 8.142 bohr inter-image distance = 2.036 bohr ------------------------------ iteration 14 ------------------------------ tcpu = 432.5 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 437.3 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 442.9 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.030542 eV activation energy (<-) = 0.030809 eV image energy (eV) error (eV/A) frozen 1 -689.3174563 0.031705 T 2 -689.3874108 0.134637 F 3 -689.2869144 0.195532 F 4 -689.3873933 0.134571 F 5 -689.3177232 0.032232 T image Fermi energy (eV) error (V) tot_charge 1 -4.999548 -0.024395 0.021755 2 -5.009489 -0.014454 0.031496 3 -4.955383 -0.068559 0.035933 4 -5.009106 -0.014837 0.031477 5 -5.011818 -0.012125 0.022195 path length = 8.156 bohr inter-image distance = 2.039 bohr ------------------------------ iteration 15 ------------------------------ tcpu = 447.6 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 451.4 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 454.1 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.028761 eV activation energy (<-) = 0.029028 eV image energy (eV) error (eV/A) frozen 1 -689.3174563 0.031705 T 2 -689.3874527 0.132136 F 3 -689.2886949 0.201085 F 4 -689.3874553 0.132155 F 5 -689.3177232 0.032232 T image Fermi energy (eV) error (V) tot_charge 1 -4.999548 -0.024395 0.021755 2 -5.002610 -0.021333 0.031200 3 -5.007984 -0.015958 0.038004 4 -5.002855 -0.021088 0.031208 5 -5.011818 -0.012125 0.022195 path length = 8.154 bohr inter-image distance = 2.038 bohr ------------------------------ iteration 16 ------------------------------ tcpu = 458.2 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 463.3 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 469.0 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.027655 eV activation energy (<-) = 0.027922 eV image energy (eV) error (eV/A) frozen 1 -689.3174563 0.031705 T 2 -689.3885317 0.121327 F 3 -689.2898011 0.188468 F 4 -689.3885250 0.121431 F 5 -689.3177232 0.032232 T image Fermi energy (eV) error (V) tot_charge 1 -4.999548 -0.024395 0.021755 2 -5.017251 -0.006691 0.031845 3 -5.017631 -0.006312 0.038486 4 -5.017154 -0.006788 0.031845 5 -5.011818 -0.012125 0.022195 path length = 8.158 bohr inter-image distance = 2.039 bohr ------------------------------ iteration 17 ------------------------------ tcpu = 473.7 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 478.9 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 484.5 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.024570 eV activation energy (<-) = 0.024836 eV image energy (eV) error (eV/A) frozen 1 -689.3174563 0.031705 T 2 -689.3892961 0.058401 F 3 -689.2928867 0.160466 F 4 -689.3892949 0.058569 F 5 -689.3177232 0.032232 T image Fermi energy (eV) error (V) tot_charge 1 -4.999548 -0.024395 0.021755 2 -5.015660 -0.008283 0.032047 3 -5.019133 -0.004809 0.038677 4 -5.015723 -0.008219 0.032050 5 -5.011818 -0.012125 0.022195 path length = 8.178 bohr inter-image distance = 2.045 bohr ------------------------------ iteration 18 ------------------------------ tcpu = 490.0 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 493.4 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 498.6 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.024071 eV activation energy (<-) = 0.024338 eV image energy (eV) error (eV/A) frozen 1 -689.3174563 0.031705 T 2 -689.3890390 0.056746 F 3 -689.2933853 0.156027 F 4 -689.3890399 0.056974 F 5 -689.3177232 0.032232 T image Fermi energy (eV) error (V) tot_charge 1 -4.999548 -0.024395 0.021755 2 -5.007877 -0.016066 0.031797 3 -5.023588 -0.000354 0.038822 4 -5.008012 -0.015930 0.031802 5 -5.011818 -0.012125 0.022195 path length = 8.181 bohr inter-image distance = 2.045 bohr broyden uphill step : history is reset ------------------------------ iteration 19 ------------------------------ tcpu = 501.7 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 505.3 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 508.1 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.024044 eV activation energy (<-) = 0.024311 eV image energy (eV) error (eV/A) frozen 1 -689.3174563 0.031705 T 2 -689.3894587 0.053337 F 3 -689.2934126 0.157119 F 4 -689.3894572 0.053525 F 5 -689.3177232 0.032232 T image Fermi energy (eV) error (V) tot_charge 1 -4.999548 -0.024395 0.021755 2 -5.019014 -0.004928 0.032282 3 -5.018455 -0.005487 0.038833 4 -5.019036 -0.004907 0.032283 5 -5.011818 -0.012125 0.022195 path length = 8.183 bohr inter-image distance = 2.046 bohr ------------------------------ iteration 20 ------------------------------ tcpu = 511.7 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 518.2 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 527.5 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.017965 eV activation energy (<-) = 0.018232 eV image energy (eV) error (eV/A) frozen 1 -689.3174563 0.031705 T 2 -689.3910544 0.080977 F 3 -689.2994911 0.067459 F 4 -689.3910771 0.081975 F 5 -689.3177232 0.032232 T image Fermi energy (eV) error (V) tot_charge 1 -4.999548 -0.024395 0.021755 2 -5.010354 -0.013588 0.032431 3 -5.016299 -0.007643 0.038821 4 -5.010922 -0.013021 0.032431 5 -5.011818 -0.012125 0.022195 path length = 8.277 bohr inter-image distance = 2.069 bohr ------------------------------ iteration 21 ------------------------------ tcpu = 533.8 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 538.4 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 543.9 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.018717 eV activation energy (<-) = 0.018984 eV image energy (eV) error (eV/A) frozen 1 -689.3174563 0.031705 T 2 -689.3905932 0.046570 F 3 -689.2987395 0.081596 F 4 -689.3905903 0.047030 F 5 -689.3177232 0.032232 T image Fermi energy (eV) error (V) tot_charge 1 -4.999548 -0.024395 0.021755 2 -5.008848 -0.015094 0.032197 3 -5.018689 -0.005253 0.038862 4 -5.008712 -0.015231 0.032194 5 -5.011818 -0.012125 0.022195 path length = 8.258 bohr inter-image distance = 2.065 bohr ------------------------------ iteration 22 ------------------------------ tcpu = 548.8 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 551.7 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 554.5 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.000000 eV activation energy (<-) = 0.000267 eV image energy (eV) error (eV/A) frozen 1 -689.3174563 0.031705 T 2 -689.3909289 0.043448 F 3 -689.3848825 0.089191 F 4 -689.3909316 0.043959 F 5 -689.3177232 0.032232 T image Fermi energy (eV) error (V) tot_charge 1 -4.999548 -0.024395 0.021755 2 -5.019818 -0.004125 0.032653 3 -5.021638 -0.002305 0.038951 4 -5.019840 -0.004102 0.032654 5 -5.011818 -0.012125 0.022195 path length = 8.261 bohr inter-image distance = 2.065 bohr ------------------------------ iteration 23 ------------------------------ tcpu = 557.3 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 560.7 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 565.7 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.018137 eV activation energy (<-) = 0.018404 eV image energy (eV) error (eV/A) frozen 1 -689.3174563 0.031705 T 2 -689.3909647 0.045853 F 3 -689.2993191 0.068949 F 4 -689.3909675 0.046328 F 5 -689.3177232 0.032232 T image Fermi energy (eV) error (V) tot_charge 1 -4.999548 -0.024395 0.021755 2 -5.019082 -0.004861 0.032778 3 -5.022546 -0.001396 0.039021 4 -5.019094 -0.004848 0.032778 5 -5.011818 -0.012125 0.022195 path length = 8.267 bohr inter-image distance = 2.067 bohr ------------------------------ iteration 24 ------------------------------ tcpu = 569.2 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 572.9 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 580.0 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.017656 eV activation energy (<-) = 0.017923 eV image energy (eV) error (eV/A) frozen 1 -689.3174563 0.031705 T 2 -689.3908624 0.036288 F 3 -689.2998007 0.064113 F 4 -689.3908650 0.036559 F 5 -689.3177232 0.032232 T image Fermi energy (eV) error (V) tot_charge 1 -4.999548 -0.024395 0.021755 2 -5.016302 -0.007641 0.032631 3 -5.021152 -0.002790 0.039063 4 -5.016318 -0.007625 0.032631 5 -5.011818 -0.012125 0.022195 path length = 8.280 bohr inter-image distance = 2.070 bohr ------------------------------ iteration 25 ------------------------------ tcpu = 583.9 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 589.8 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 599.5 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.016136 eV activation energy (<-) = 0.016403 eV image energy (eV) error (eV/A) frozen 1 -689.3174563 0.031705 T 2 -689.3904481 0.050269 F 3 -689.3013206 0.031157 F 4 -689.3904386 0.051668 F 5 -689.3177232 0.032232 T image Fermi energy (eV) error (V) tot_charge 1 -4.999548 -0.024395 0.021755 2 -5.015465 -0.008477 0.032862 3 -5.017266 -0.006676 0.038978 4 -5.015559 -0.008383 0.032861 5 -5.011818 -0.012125 0.022195 path length = 8.392 bohr inter-image distance = 2.098 bohr ------------------------------ iteration 26 ------------------------------ tcpu = 605.4 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 610.7 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 617.8 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.016125 eV activation energy (<-) = 0.016392 eV image energy (eV) error (eV/A) frozen 1 -689.3174563 0.031705 T 2 -689.3906316 0.014978 F 3 -689.3013314 0.003858 F 4 -689.3906310 0.015403 F 5 -689.3177232 0.032232 T image Fermi energy (eV) error (V) tot_charge 1 -4.999548 -0.024395 0.021755 2 -5.013355 -0.010587 0.032606 3 -5.018747 -0.005196 0.039123 4 -5.013505 -0.010438 0.032608 5 -5.011818 -0.012125 0.022195 path length = 8.347 bohr inter-image distance = 2.087 bohr --------------------------------------------------------------------------- neb: convergence achieved in 26 iterations NEB : 8m29.01s CPU 10m23.51s WALL This run was terminated on: 14:32:36 8Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=