Program NEB v.6.0 (svn rev. 13286) starts on 8Feb2017 at 14:32:36 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_fcp2.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 = -4.0240 eV Fermi_thr = 0.0136 V ------------------------------ iteration 1 ------------------------------ tcpu = 0.1 self-consistency for image 1 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 = 24.3 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 37.2 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 47.8 self-consistency for image 5 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.538553 eV activation energy (<-) = 0.538565 eV image energy (eV) error (eV/A) frozen 1 -689.3175756 0.006248 T 2 -689.1789743 1.141901 F 3 -688.7790221 1.051026 F 4 -689.1789690 1.140135 F 5 -689.3175871 0.006342 T image Fermi energy (eV) error (V) tot_charge 1 -4.010996 -0.012956 -0.021744 2 -3.973318 -0.050634 -0.021744 3 -3.979974 -0.043977 -0.021744 4 -3.973195 -0.050757 -0.021744 5 -4.010515 -0.013437 -0.021744 path length = 7.653 bohr inter-image distance = 1.913 bohr ------------------------------ iteration 2 ------------------------------ tcpu = 58.4 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 63.7 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 69.9 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.527387 eV activation energy (<-) = 0.527398 eV image energy (eV) error (eV/A) frozen 1 -689.3175756 0.006248 T 2 -689.1920832 1.115702 F 3 -688.7901891 1.043689 F 4 -689.1920578 1.116502 F 5 -689.3175871 0.006342 T image Fermi energy (eV) error (V) tot_charge 1 -4.010996 -0.012956 -0.021744 2 -3.968646 -0.055305 -0.021372 3 -3.977956 -0.045995 -0.021421 4 -3.969046 -0.054906 -0.021371 5 -4.010515 -0.013437 -0.021744 path length = 7.653 bohr inter-image distance = 1.913 bohr ------------------------------ iteration 3 ------------------------------ tcpu = 75.4 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 87.4 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 98.6 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.353503 eV activation energy (<-) = 0.353515 eV image energy (eV) error (eV/A) frozen 1 -689.3175756 0.006248 T 2 -689.3533543 0.504477 F 3 -688.9640724 0.896269 F 4 -689.3534119 0.503872 F 5 -689.3175871 0.006342 T image Fermi energy (eV) error (V) tot_charge 1 -4.010996 -0.012956 -0.021744 2 -3.812600 -0.211352 -0.023043 3 -3.826313 -0.197638 -0.022810 4 -3.812825 -0.211127 -0.023030 5 -4.010515 -0.013437 -0.021744 path length = 7.726 bohr inter-image distance = 1.932 bohr ------------------------------ iteration 4 ------------------------------ tcpu = 110.3 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 123.7 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 135.1 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.207677 eV activation energy (<-) = 0.207688 eV image energy (eV) error (eV/A) frozen 1 -689.3175756 0.006248 T 2 -689.3617030 0.506896 F 3 -689.1098987 0.702244 F 4 -689.3615254 0.507192 F 5 -689.3175871 0.006342 T image Fermi energy (eV) error (V) tot_charge 1 -4.010996 -0.012956 -0.021744 2 -3.768019 -0.255933 -0.020780 3 -3.763492 -0.260459 -0.020999 4 -3.769852 -0.254099 -0.020788 5 -4.010515 -0.013437 -0.021744 path length = 7.919 bohr inter-image distance = 1.980 bohr ------------------------------ iteration 5 ------------------------------ tcpu = 146.9 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 154.0 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 160.4 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.222926 eV activation energy (<-) = 0.222938 eV image energy (eV) error (eV/A) frozen 1 -689.3175756 0.006248 T 2 -689.3803581 0.273554 F 3 -689.0946495 0.735686 F 4 -689.3804269 0.272800 F 5 -689.3175871 0.006342 T image Fermi energy (eV) error (V) tot_charge 1 -4.010996 -0.012956 -0.021744 2 -3.615491 -0.408460 -0.028511 3 -3.607131 -0.416820 -0.028507 4 -3.610776 -0.413175 -0.028464 5 -4.010515 -0.013437 -0.021744 path length = 7.869 bohr inter-image distance = 1.967 bohr ------------------------------ iteration 6 ------------------------------ tcpu = 169.5 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 175.8 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 180.6 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.218712 eV activation energy (<-) = 0.218723 eV image energy (eV) error (eV/A) frozen 1 -689.3175756 0.006248 T 2 -689.3715058 0.319695 F 3 -689.0988637 0.723229 F 4 -689.3713119 0.313541 F 5 -689.3175871 0.006342 T image Fermi energy (eV) error (V) tot_charge 1 -4.010996 -0.012956 -0.021744 2 -3.887385 -0.136567 -0.016172 3 -3.885658 -0.138293 -0.015916 4 -3.892676 -0.131275 -0.015983 5 -4.010515 -0.013437 -0.021744 path length = 7.878 bohr inter-image distance = 1.970 bohr ------------------------------ iteration 7 ------------------------------ tcpu = 185.2 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 191.1 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 197.0 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.212844 eV activation energy (<-) = 0.212855 eV image energy (eV) error (eV/A) frozen 1 -689.3175756 0.006248 T 2 -689.3706432 0.301917 F 3 -689.1047320 0.708815 F 4 -689.3705345 0.302580 F 5 -689.3175871 0.006342 T image Fermi energy (eV) error (V) tot_charge 1 -4.010996 -0.012956 -0.021744 2 -3.984681 -0.039270 -0.012047 3 -3.976974 -0.046977 -0.011738 4 -3.985626 -0.038326 -0.012017 5 -4.010515 -0.013437 -0.021744 path length = 7.874 bohr inter-image distance = 1.969 bohr ------------------------------ iteration 8 ------------------------------ tcpu = 201.8 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 211.3 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 222.4 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.095220 eV activation energy (<-) = 0.095232 eV image energy (eV) error (eV/A) frozen 1 -689.3175756 0.006248 T 2 -689.3737953 0.415757 F 3 -689.2223553 0.440281 F 4 -689.3737971 0.416536 F 5 -689.3175871 0.006342 T image Fermi energy (eV) error (V) tot_charge 1 -4.010996 -0.012956 -0.021744 2 -4.059801 0.035850 -0.010860 3 -3.927933 -0.096019 -0.010319 4 -4.059568 0.035616 -0.010859 5 -4.010515 -0.013437 -0.021744 path length = 7.945 bohr inter-image distance = 1.986 bohr ------------------------------ iteration 9 ------------------------------ tcpu = 231.8 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 236.8 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 243.4 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.087567 eV activation energy (<-) = 0.087578 eV image energy (eV) error (eV/A) frozen 1 -689.3175756 0.006248 T 2 -689.3740469 0.407167 F 3 -689.2300087 0.412323 F 4 -689.3740685 0.407764 F 5 -689.3175871 0.006342 T image Fermi energy (eV) error (V) tot_charge 1 -4.010996 -0.012956 -0.021744 2 -4.045897 0.021945 -0.011427 3 -3.859709 -0.164243 -0.013098 4 -4.045869 0.021918 -0.011417 5 -4.010515 -0.013437 -0.021744 path length = 7.961 bohr inter-image distance = 1.990 bohr ------------------------------ iteration 10 ------------------------------ tcpu = 248.5 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 253.6 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 260.6 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.073064 eV activation energy (<-) = 0.073075 eV image energy (eV) error (eV/A) frozen 1 -689.3175756 0.006248 T 2 -689.3730417 0.464668 F 3 -689.2445120 0.360619 F 4 -689.3731068 0.465359 F 5 -689.3175871 0.006342 T image Fermi energy (eV) error (V) tot_charge 1 -4.010996 -0.012956 -0.021744 2 -4.040446 0.016494 -0.012089 3 -3.959755 -0.064196 -0.008136 4 -4.040351 0.016399 -0.012079 5 -4.010515 -0.013437 -0.021744 path length = 8.009 bohr inter-image distance = 2.002 bohr ------------------------------ iteration 11 ------------------------------ tcpu = 265.7 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 271.4 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 278.3 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.084581 eV activation energy (<-) = 0.084593 eV image energy (eV) error (eV/A) frozen 1 -689.3175756 0.006248 T 2 -689.3744075 0.397372 F 3 -689.2329945 0.399010 F 4 -689.3744953 0.397642 F 5 -689.3175871 0.006342 T image Fermi energy (eV) error (V) tot_charge 1 -4.010996 -0.012956 -0.021744 2 -4.019510 -0.004441 -0.012588 3 -4.010215 -0.013737 -0.006197 4 -4.014679 -0.009272 -0.012574 5 -4.010515 -0.013437 -0.021744 path length = 7.974 bohr inter-image distance = 1.993 bohr ------------------------------ iteration 12 ------------------------------ tcpu = 283.6 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 287.9 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 293.1 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.082253 eV activation energy (<-) = 0.082265 eV image energy (eV) error (eV/A) frozen 1 -689.3175756 0.006248 T 2 -689.3748134 0.355639 F 3 -689.2353224 0.391564 F 4 -689.3748227 0.356126 F 5 -689.3175871 0.006342 T image Fermi energy (eV) error (V) tot_charge 1 -4.010996 -0.012956 -0.021744 2 -4.019405 -0.004546 -0.012482 3 -4.019065 -0.004886 -0.005782 4 -4.021153 -0.002799 -0.012395 5 -4.010515 -0.013437 -0.021744 path length = 7.980 bohr inter-image distance = 1.995 bohr ------------------------------ iteration 13 ------------------------------ tcpu = 297.7 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 305.4 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 315.7 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.057662 eV activation energy (<-) = 0.057674 eV image energy (eV) error (eV/A) frozen 1 -689.3175756 0.006248 T 2 -689.3784128 0.125601 F 3 -689.2599136 0.280254 F 4 -689.3783429 0.125424 F 5 -689.3175871 0.006342 T image Fermi energy (eV) error (V) tot_charge 1 -4.010996 -0.012956 -0.021744 2 -3.997300 -0.026651 -0.012619 3 -4.004412 -0.019539 -0.005634 4 -4.004198 -0.019754 -0.012318 5 -4.010515 -0.013437 -0.021744 path length = 8.070 bohr inter-image distance = 2.017 bohr ------------------------------ iteration 14 ------------------------------ tcpu = 323.5 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 327.9 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 332.9 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.058462 eV activation energy (<-) = 0.058474 eV image energy (eV) error (eV/A) frozen 1 -689.3175756 0.006248 T 2 -689.3785004 0.093785 F 3 -689.2591135 0.279372 F 4 -689.3785045 0.092838 F 5 -689.3175871 0.006342 T image Fermi energy (eV) error (V) tot_charge 1 -4.010996 -0.012956 -0.021744 2 -4.000546 -0.023405 -0.012454 3 -4.002416 -0.021536 -0.005831 4 -4.001630 -0.022322 -0.012408 5 -4.010515 -0.013437 -0.021744 path length = 8.065 bohr inter-image distance = 2.016 bohr ------------------------------ iteration 15 ------------------------------ tcpu = 337.5 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 341.7 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 345.7 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.058371 eV activation energy (<-) = 0.058383 eV image energy (eV) error (eV/A) frozen 1 -689.3175756 0.006248 T 2 -689.3783733 0.098710 F 3 -689.2592043 0.281271 F 4 -689.3783861 0.098030 F 5 -689.3175871 0.006342 T image Fermi energy (eV) error (V) tot_charge 1 -4.010996 -0.012956 -0.021744 2 -4.017544 -0.006407 -0.011747 3 -4.015795 -0.008156 -0.005180 4 -4.017801 -0.006151 -0.011734 5 -4.010515 -0.013437 -0.021744 path length = 8.065 bohr inter-image distance = 2.016 bohr ------------------------------ iteration 16 ------------------------------ tcpu = 349.9 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 354.3 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 358.9 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.057630 eV activation energy (<-) = 0.057642 eV image energy (eV) error (eV/A) frozen 1 -689.3175756 0.006248 T 2 -689.3784305 0.089507 F 3 -689.2599452 0.277225 F 4 -689.3784451 0.088938 F 5 -689.3175871 0.006342 T image Fermi energy (eV) error (V) tot_charge 1 -4.010996 -0.012956 -0.021744 2 -4.020649 -0.003303 -0.011553 3 -4.022273 -0.001678 -0.004934 4 -4.020706 -0.003245 -0.011548 5 -4.010515 -0.013437 -0.021744 path length = 8.069 bohr inter-image distance = 2.017 bohr ------------------------------ iteration 17 ------------------------------ tcpu = 363.2 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 366.8 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 371.9 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.056680 eV activation energy (<-) = 0.056692 eV image energy (eV) error (eV/A) frozen 1 -689.3175756 0.006248 T 2 -689.3785795 0.084236 F 3 -689.2608954 0.268709 F 4 -689.3785925 0.083511 F 5 -689.3175871 0.006342 T image Fermi energy (eV) error (V) tot_charge 1 -4.010996 -0.012956 -0.021744 2 -4.019594 -0.004357 -0.011453 3 -4.023333 -0.000619 -0.004883 4 -4.019695 -0.004256 -0.011450 5 -4.010515 -0.013437 -0.021744 path length = 8.074 bohr inter-image distance = 2.018 bohr ------------------------------ iteration 18 ------------------------------ tcpu = 375.4 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 381.7 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 390.7 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.042149 eV activation energy (<-) = 0.042160 eV image energy (eV) error (eV/A) frozen 1 -689.3175756 0.006248 T 2 -689.3792113 0.040859 F 3 -689.2754266 0.162231 F 4 -689.3792222 0.040639 F 5 -689.3175871 0.006342 T image Fermi energy (eV) error (V) tot_charge 1 -4.010996 -0.012956 -0.021744 2 -4.004753 -0.019198 -0.011585 3 -4.008837 -0.015115 -0.004865 4 -4.004734 -0.019217 -0.011579 5 -4.010515 -0.013437 -0.021744 path length = 8.168 bohr inter-image distance = 2.042 bohr ------------------------------ iteration 19 ------------------------------ tcpu = 397.0 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 401.8 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 410.2 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.037000 eV activation energy (<-) = 0.037011 eV image energy (eV) error (eV/A) frozen 1 -689.3175756 0.006248 T 2 -689.3775934 0.104354 F 3 -689.2805760 0.099542 F 4 -689.3776343 0.103891 F 5 -689.3175871 0.006342 T image Fermi energy (eV) error (V) tot_charge 1 -4.010996 -0.012956 -0.021744 2 -4.000950 -0.023001 -0.011415 3 -3.999781 -0.024170 -0.004884 4 -4.001231 -0.022720 -0.011414 5 -4.010515 -0.013437 -0.021744 path length = 8.229 bohr inter-image distance = 2.057 bohr ------------------------------ iteration 20 ------------------------------ tcpu = 415.0 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 422.8 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 435.2 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.043567 eV activation energy (<-) = 0.043579 eV image energy (eV) error (eV/A) frozen 1 -689.3175756 0.006248 T 2 -689.3548908 0.405097 F 3 -689.2740086 0.180372 F 4 -689.3553965 0.403521 F 5 -689.3175871 0.006342 T image Fermi energy (eV) error (V) tot_charge 1 -4.010996 -0.012956 -0.021744 2 -3.956600 -0.067351 -0.012110 3 -4.009958 -0.013993 -0.004832 4 -3.957022 -0.066929 -0.012100 5 -4.010515 -0.013437 -0.021744 path length = 8.563 bohr inter-image distance = 2.141 bohr ------------------------------ iteration 21 ------------------------------ tcpu = 443.0 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 449.8 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 466.6 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.033917 eV activation energy (<-) = 0.033928 eV image energy (eV) error (eV/A) frozen 1 -689.3175756 0.006248 T 2 -689.3752719 0.154808 F 3 -689.2836590 0.031306 F 4 -689.3753585 0.154172 F 5 -689.3175871 0.006342 T image Fermi energy (eV) error (V) tot_charge 1 -4.010996 -0.012956 -0.021744 2 -4.010915 -0.013037 -0.011054 3 -4.003030 -0.020922 -0.004761 4 -4.011275 -0.012676 -0.011061 5 -4.010515 -0.013437 -0.021744 path length = 8.302 bohr inter-image distance = 2.075 bohr ------------------------------ iteration 22 ------------------------------ tcpu = 473.3 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 477.4 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 479.8 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.033906 eV activation energy (<-) = 0.033918 eV image energy (eV) error (eV/A) frozen 1 -689.3175756 0.006248 T 2 -689.3759629 0.137934 F 3 -689.2836692 0.030161 F 4 -689.3760405 0.137313 F 5 -689.3175871 0.006342 T image Fermi energy (eV) error (V) tot_charge 1 -4.010996 -0.012956 -0.021744 2 -4.012806 -0.011146 -0.010801 3 -3.996291 -0.027661 -0.004977 4 -4.012867 -0.011084 -0.010818 5 -4.010515 -0.013437 -0.021744 path length = 8.302 bohr inter-image distance = 2.075 bohr ------------------------------ iteration 23 ------------------------------ tcpu = 483.9 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 488.8 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 492.5 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.033971 eV activation energy (<-) = 0.033982 eV image energy (eV) error (eV/A) frozen 1 -689.3175756 0.006248 T 2 -689.3787649 0.058801 F 3 -689.2836047 0.029357 F 4 -689.3787941 0.058518 F 5 -689.3175871 0.006342 T image Fermi energy (eV) error (V) tot_charge 1 -4.010996 -0.012956 -0.021744 2 -4.024529 0.000577 -0.010464 3 -4.013756 -0.010196 -0.004141 4 -4.024256 0.000304 -0.010483 5 -4.010515 -0.013437 -0.021744 path length = 8.308 bohr inter-image distance = 2.077 bohr ------------------------------ iteration 24 ------------------------------ tcpu = 497.4 self-consistency for image 2 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 501.4 self-consistency for image 3 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input tcpu = 504.9 self-consistency for image 4 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input activation energy (->) = 0.033968 eV activation energy (<-) = 0.033980 eV image energy (eV) error (eV/A) frozen 1 -689.3175756 0.006248 T 2 -689.3801698 0.028963 F 3 -689.2836074 0.030717 F 4 -689.3801782 0.028379 F 5 -689.3175871 0.006342 T image Fermi energy (eV) error (V) tot_charge 1 -4.010996 -0.012956 -0.021744 2 -4.023665 -0.000287 -0.010481 3 -4.018387 -0.005565 -0.003833 4 -4.023393 -0.000559 -0.010492 5 -4.010515 -0.013437 -0.021744 path length = 8.315 bohr inter-image distance = 2.079 bohr --------------------------------------------------------------------------- neb: convergence achieved in 24 iterations NEB : 8m10.47s CPU 8m29.01s WALL This run was terminated on: 14:41: 5 8Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=