Program NEB v.6.0 (svn rev. 13286) starts on 8Feb2017 at 14:13:31 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_fcp0.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 = -4.5239 eV Fermi_thr = 0.0136 V ------------------------------ iteration 1 ------------------------------ tcpu = 0.1 self-consistency for image 1 tcpu = 20.9 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 37.0 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 51.5 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 68.3 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 image Fermi energy (eV) error (V) tot_charge 1 -4.503754 -0.020193 0.000000 2 -4.460270 -0.063677 0.000000 3 -4.466038 -0.057909 0.000000 4 -4.462958 -0.060989 0.000000 5 -4.502638 -0.021309 0.000000 path length = 7.653 bohr inter-image distance = 1.913 bohr ------------------------------ iteration 2 ------------------------------ tcpu = 80.8 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 86.4 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 91.3 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.527118 eV activation energy (<-) = 0.527120 eV image energy (eV) error (eV/A) frozen 1 -689.3121235 0.019754 T 2 -689.1868098 1.131700 F 3 -688.7850052 1.059671 F 4 -689.1868361 1.129825 F 5 -689.3121250 0.019646 T image Fermi energy (eV) error (V) tot_charge 1 -4.503754 -0.020193 0.000000 2 -4.460313 -0.063634 0.000468 3 -4.465675 -0.058272 0.000426 4 -4.460841 -0.063106 0.000448 5 -4.502638 -0.021309 0.000000 path length = 7.653 bohr inter-image distance = 1.913 bohr ------------------------------ iteration 3 ------------------------------ tcpu = 97.0 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 109.3 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 122.9 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.353710 eV activation energy (<-) = 0.353712 eV image energy (eV) error (eV/A) frozen 1 -689.3121235 0.019754 T 2 -689.3472520 0.518965 F 3 -688.9584134 0.907802 F 4 -689.3471077 0.516571 F 5 -689.3121250 0.019646 T image Fermi energy (eV) error (V) tot_charge 1 -4.503754 -0.020193 0.000000 2 -4.385217 -0.138730 0.002390 3 -4.305897 -0.218050 -0.001335 4 -4.300561 -0.223386 -0.001458 5 -4.502638 -0.021309 0.000000 path length = 7.726 bohr inter-image distance = 1.932 bohr ------------------------------ iteration 4 ------------------------------ tcpu = 134.7 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 144.7 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 156.1 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.207125 eV activation energy (<-) = 0.207126 eV image energy (eV) error (eV/A) frozen 1 -689.3121235 0.019754 T 2 -689.3563321 0.494987 F 3 -689.1049986 0.713756 F 4 -689.3566502 0.494048 F 5 -689.3121250 0.019646 T image Fermi energy (eV) error (V) tot_charge 1 -4.503754 -0.020193 0.000000 2 -4.205753 -0.318194 -0.001161 3 -4.267686 -0.256261 0.001068 4 -4.271307 -0.252640 0.001199 5 -4.502638 -0.021309 0.000000 path length = 7.919 bohr inter-image distance = 1.980 bohr ------------------------------ iteration 5 ------------------------------ tcpu = 170.8 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 178.5 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 186.5 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.223709 eV activation energy (<-) = 0.223711 eV image energy (eV) error (eV/A) frozen 1 -689.3121235 0.019754 T 2 -689.3701012 0.279906 F 3 -689.0884142 0.741448 F 4 -689.3705423 0.282421 F 5 -689.3121250 0.019646 T image Fermi energy (eV) error (V) tot_charge 1 -4.503754 -0.020193 0.000000 2 -4.377855 -0.146092 0.005135 3 -4.100347 -0.423600 -0.006674 4 -4.117252 -0.406695 -0.006433 5 -4.502638 -0.021309 0.000000 path length = 7.873 bohr inter-image distance = 1.968 bohr ------------------------------ iteration 6 ------------------------------ tcpu = 194.5 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 = 205.3 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.213674 eV activation energy (<-) = 0.213676 eV image energy (eV) error (eV/A) frozen 1 -689.3121235 0.019754 T 2 -689.3682852 0.323634 F 3 -689.0984493 0.730192 F 4 -689.3678755 0.325797 F 5 -689.3121250 0.019646 T image Fermi energy (eV) error (V) tot_charge 1 -4.503754 -0.020193 0.000000 2 -4.475807 -0.048140 0.009549 3 -4.385192 -0.138755 0.006123 4 -4.392272 -0.131675 0.005853 5 -4.502638 -0.021309 0.000000 path length = 7.881 bohr inter-image distance = 1.970 bohr ------------------------------ iteration 7 ------------------------------ tcpu = 212.6 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 217.6 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 225.1 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.205238 eV activation energy (<-) = 0.205239 eV image energy (eV) error (eV/A) frozen 1 -689.3121235 0.019754 T 2 -689.3692124 0.310245 F 3 -689.1068860 0.714527 F 4 -689.3692185 0.310113 F 5 -689.3121250 0.019646 T image Fermi energy (eV) error (V) tot_charge 1 -4.503754 -0.020193 0.000000 2 -4.511920 -0.012027 0.011003 3 -4.478819 -0.045128 0.010314 4 -4.492419 -0.031528 0.009830 5 -4.502638 -0.021309 0.000000 path length = 7.877 bohr inter-image distance = 1.969 bohr ------------------------------ iteration 8 ------------------------------ tcpu = 231.2 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 253.4 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 (->) = 0.084332 eV activation energy (<-) = 0.084334 eV image energy (eV) error (eV/A) frozen 1 -689.3121235 0.019754 T 2 -689.3736656 0.437774 F 3 -689.2277913 0.433147 F 4 -689.3735206 0.436341 F 5 -689.3121250 0.019646 T image Fermi energy (eV) error (V) tot_charge 1 -4.503754 -0.020193 0.000000 2 -4.568138 0.044191 0.011366 3 -4.428372 -0.095575 0.011677 4 -4.555284 0.031337 0.010783 5 -4.502638 -0.021309 0.000000 path length = 7.957 bohr inter-image distance = 1.989 bohr ------------------------------ iteration 9 ------------------------------ tcpu = 285.4 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 290.1 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 299.2 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.081495 eV activation energy (<-) = 0.081496 eV image energy (eV) error (eV/A) frozen 1 -689.3121235 0.019754 T 2 -689.3739024 0.406950 F 3 -689.2306285 0.411450 F 4 -689.3737000 0.405513 F 5 -689.3121250 0.019646 T image Fermi energy (eV) error (V) tot_charge 1 -4.503754 -0.020193 0.000000 2 -4.558596 0.034649 0.011081 3 -4.365299 -0.158648 0.009095 4 -4.540405 0.016459 0.010308 5 -4.502638 -0.021309 0.000000 path length = 7.966 bohr inter-image distance = 1.992 bohr ------------------------------ iteration 10 ------------------------------ tcpu = 304.4 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 310.3 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 319.5 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.063938 eV activation energy (<-) = 0.063939 eV image energy (eV) error (eV/A) frozen 1 -689.3121235 0.019754 T 2 -689.3726392 0.472257 F 3 -689.2481859 0.355599 F 4 -689.3724664 0.470023 F 5 -689.3121250 0.019646 T image Fermi energy (eV) error (V) tot_charge 1 -4.503754 -0.020193 0.000000 2 -4.546236 0.022289 0.010043 3 -4.464118 -0.059829 0.013887 4 -4.535275 0.011328 0.009811 5 -4.502638 -0.021309 0.000000 path length = 8.017 bohr inter-image distance = 2.004 bohr ------------------------------ iteration 11 ------------------------------ tcpu = 330.6 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 337.6 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 344.8 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.073410 eV activation energy (<-) = 0.073411 eV image energy (eV) error (eV/A) frozen 1 -689.3121235 0.019754 T 2 -689.3735310 0.397531 F 3 -689.2387137 0.396460 F 4 -689.3735651 0.396498 F 5 -689.3121250 0.019646 T image Fermi energy (eV) error (V) tot_charge 1 -4.503754 -0.020193 0.000000 2 -4.515624 -0.008323 0.009370 3 -4.509346 -0.014601 0.015694 4 -4.522730 -0.001217 0.009469 5 -4.502638 -0.021309 0.000000 path length = 7.984 bohr inter-image distance = 1.996 bohr ------------------------------ iteration 12 ------------------------------ tcpu = 351.2 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 356.2 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 362.4 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.068613 eV activation energy (<-) = 0.068614 eV image energy (eV) error (eV/A) frozen 1 -689.3121235 0.019754 T 2 -689.3739606 0.360356 F 3 -689.2435107 0.375093 F 4 -689.3739056 0.359128 F 5 -689.3121250 0.019646 T image Fermi energy (eV) error (V) tot_charge 1 -4.503754 -0.020193 0.000000 2 -4.523508 -0.000439 0.009553 3 -4.520002 -0.003945 0.016136 4 -4.522172 -0.001775 0.009502 5 -4.502638 -0.021309 0.000000 path length = 7.997 bohr inter-image distance = 1.999 bohr ------------------------------ iteration 13 ------------------------------ tcpu = 367.1 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 375.1 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 388.6 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.032318 eV activation energy (<-) = 0.032320 eV image energy (eV) error (eV/A) frozen 1 -689.3121235 0.019754 T 2 -689.3741339 0.223979 F 3 -689.2798052 0.145689 F 4 -689.3741762 0.222523 F 5 -689.3121250 0.019646 T image Fermi energy (eV) error (V) tot_charge 1 -4.503754 -0.020193 0.000000 2 -4.508972 -0.014975 0.009563 3 -4.492143 -0.031803 0.016255 4 -4.505885 -0.018062 0.009448 5 -4.502638 -0.021309 0.000000 path length = 8.216 bohr inter-image distance = 2.054 bohr ------------------------------ iteration 14 ------------------------------ tcpu = 403.1 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 409.8 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 415.8 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.031216 eV activation energy (<-) = 0.031218 eV image energy (eV) error (eV/A) frozen 1 -689.3121235 0.019754 T 2 -689.3746433 0.209673 F 3 -689.2809072 0.119930 F 4 -689.3747092 0.208571 F 5 -689.3121250 0.019646 T image Fermi energy (eV) error (V) tot_charge 1 -4.503754 -0.020193 0.000000 2 -4.509221 -0.014726 0.009553 3 -4.492574 -0.031373 0.016119 4 -4.508238 -0.015709 0.009508 5 -4.502638 -0.021309 0.000000 path length = 8.229 bohr inter-image distance = 2.057 bohr ------------------------------ iteration 15 ------------------------------ tcpu = 420.9 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 426.4 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 432.9 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.030478 eV activation energy (<-) = 0.030479 eV image energy (eV) error (eV/A) frozen 1 -689.3121235 0.019754 T 2 -689.3756345 0.184270 F 3 -689.2816457 0.118087 F 4 -689.3758815 0.183796 F 5 -689.3121250 0.019646 T image Fermi energy (eV) error (V) tot_charge 1 -4.503754 -0.020193 0.000000 2 -4.496064 -0.027883 0.009108 3 -4.464178 -0.059769 0.015171 4 -4.515113 -0.008834 0.009904 5 -4.502638 -0.021309 0.000000 path length = 8.243 bohr inter-image distance = 2.061 bohr ------------------------------ iteration 16 ------------------------------ tcpu = 438.2 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 444.2 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 (->) = 0.027490 eV activation energy (<-) = 0.027492 eV image energy (eV) error (eV/A) frozen 1 -689.3121235 0.019754 T 2 -689.3784025 0.117830 F 3 -689.2846334 0.079259 F 4 -689.3785114 0.116423 F 5 -689.3121250 0.019646 T image Fermi energy (eV) error (V) tot_charge 1 -4.503754 -0.020193 0.000000 2 -4.506964 -0.016983 0.009950 3 -4.501406 -0.022541 0.016976 4 -4.512608 -0.011339 0.010171 5 -4.502638 -0.021309 0.000000 path length = 8.279 bohr inter-image distance = 2.070 bohr ------------------------------ iteration 17 ------------------------------ tcpu = 457.2 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 463.5 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 469.2 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.026663 eV activation energy (<-) = 0.026664 eV image energy (eV) error (eV/A) frozen 1 -689.3121235 0.019754 T 2 -689.3792093 0.096523 F 3 -689.2854609 0.068398 F 4 -689.3791329 0.092699 F 5 -689.3121250 0.019646 T image Fermi energy (eV) error (V) tot_charge 1 -4.503754 -0.020193 0.000000 2 -4.514507 -0.009440 0.010463 3 -4.519836 -0.004111 0.017657 4 -4.503733 -0.020214 0.009829 5 -4.502638 -0.021309 0.000000 path length = 8.288 bohr inter-image distance = 2.072 bohr ------------------------------ iteration 18 ------------------------------ tcpu = 474.4 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 481.6 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 488.9 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.025006 eV activation energy (<-) = 0.025008 eV image energy (eV) error (eV/A) frozen 1 -689.3121235 0.019754 T 2 -689.3803733 0.024771 F 3 -689.2871172 0.021928 F 4 -689.3802996 0.024349 F 5 -689.3121250 0.019646 T image Fermi energy (eV) error (V) tot_charge 1 -4.503754 -0.020193 0.000000 2 -4.510738 -0.013209 0.010749 3 -4.523566 -0.000381 0.017782 4 -4.504051 -0.019896 0.010439 5 -4.502638 -0.021309 0.000000 path length = 8.329 bohr inter-image distance = 2.082 bohr ------------------------------ iteration 19 ------------------------------ tcpu = 495.8 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 499.4 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 502.5 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.025047 eV activation energy (<-) = 0.025049 eV image energy (eV) error (eV/A) frozen 1 -689.3121235 0.019754 T 2 -689.3802618 0.020551 F 3 -689.2870764 0.023721 F 4 -689.4169472 0.021097 F 5 -689.3121250 0.019646 T image Fermi energy (eV) error (V) tot_charge 1 -4.503754 -0.020193 0.000000 2 -4.502693 -0.021254 0.010350 3 -4.519137 -0.004810 0.017793 4 -4.520628 -0.003319 0.011040 5 -4.502638 -0.021309 0.000000 path length = 8.330 bohr inter-image distance = 2.083 bohr ------------------------------ iteration 20 ------------------------------ tcpu = 505.5 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 510.0 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 515.7 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.024927 eV activation energy (<-) = 0.024928 eV image energy (eV) error (eV/A) frozen 1 -689.3121235 0.019754 T 2 -689.3803080 0.010932 F 3 -689.2871965 0.018048 F 4 -689.3803162 0.011279 F 5 -689.3121250 0.019646 T image Fermi energy (eV) error (V) tot_charge 1 -4.503754 -0.020193 0.000000 2 -4.516553 -0.007394 0.010992 3 -4.522110 -0.001837 0.017781 4 -4.518173 -0.005774 0.011141 5 -4.502638 -0.021309 0.000000 path length = 8.334 bohr inter-image distance = 2.083 bohr --------------------------------------------------------------------------- neb: convergence achieved in 20 iterations NEB : 6m58.69s CPU 8m41.38s WALL This run was terminated on: 14:22:12 8Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=