element(s): ['C'] AFLOW prototype label: A_hR10_166_5c Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.520284', '12.343259', '0.02482583', '0.10867917', '0.15836583', '0.37486231', '0.42531454'] model name: Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C'] representative atom coordinates = [[0. 0. 0.52482583] [0. 0. 0.60867917] [0. 0. 0.65836583] [0. 0. 0.87486231] [0. 0. 0.92531454]] spacegroup = 166 cell = [[2.5203, 0, 0], [-1.26015, 2.1826438251579, 0], [0, 0, 31.1085]] ========================================= Step Time Energy fmax BFGS: 0 15:54:10 -253.075944 8.259718 BFGS: 1 15:54:11 -255.286629 8.318429 BFGS: 2 15:54:12 -256.823704 8.254996 BFGS: 3 15:54:13 -258.394315 8.582713 BFGS: 4 15:54:15 -260.162443 10.171775 BFGS: 5 15:54:15 -261.358081 9.804845 BFGS: 6 15:54:17 -261.552935 12.658762 BFGS: 7 15:54:18 -263.681228 7.669836 BFGS: 8 15:54:19 -263.909595 8.497304 BFGS: 9 15:54:20 -263.459900 4.788558 BFGS: 10 15:54:21 -264.101368 8.685494 BFGS: 11 15:54:22 -261.200733 15.566006 BFGS: 12 15:54:23 -264.150583 5.046379 BFGS: 13 15:54:24 -263.562316 6.543968 BFGS: 14 15:54:25 -264.254107 4.422369 BFGS: 15 15:54:26 -262.551897 7.765929 BFGS: 16 15:54:27 -263.791309 4.536372 BFGS: 17 15:54:28 -262.612906 3.403113 BFGS: 18 15:54:28 -263.754251 5.154364 BFGS: 19 15:54:29 -260.965517 11.542147 BFGS: 20 15:54:29 -263.645751 5.124341 BFGS: 21 15:54:30 -262.642736 8.754807 BFGS: 22 15:54:31 -263.763908 5.234084 BFGS: 23 15:54:31 -261.596843 9.169076 BFGS: 24 15:54:32 -263.832716 8.317034 BFGS: 25 15:54:32 -262.194908 8.457340 BFGS: 26 15:54:32 -263.594938 7.387241 BFGS: 27 15:54:33 -261.789210 9.438181 BFGS: 28 15:54:33 -264.010916 7.765955 BFGS: 29 15:54:34 -261.940049 7.809678 BFGS: 30 15:54:34 -263.329790 7.895531 BFGS: 31 15:54:35 -261.982254 8.776890 BFGS: 32 15:54:35 -264.239425 6.629893 BFGS: 33 15:54:36 -262.424825 8.789449 BFGS: 34 15:54:37 -263.872780 7.079357 BFGS: 35 15:54:37 -261.465117 7.581162 BFGS: 36 15:54:38 -263.681630 10.117771 BFGS: 37 15:54:38 -260.238412 6.937757 BFGS: 38 15:54:39 -263.030241 8.812465 BFGS: 39 15:54:39 -261.074757 6.248418 BFGS: 40 15:54:40 -262.957478 7.206549 BFGS: 41 15:54:40 -260.525752 5.988746 BFGS: 42 15:54:41 -262.925408 7.995838 BFGS: 43 15:54:41 -260.189913 5.570139 BFGS: 44 15:54:42 -262.378096 6.408355 BFGS: 45 15:54:42 -261.063125 5.780141 BFGS: 46 15:54:43 -263.408535 6.082863 BFGS: 47 15:54:43 -259.218855 6.407073 BFGS: 48 15:54:44 -262.532726 5.122330 BFGS: 49 15:54:44 -261.297166 5.703705 BFGS: 50 15:54:45 -263.357609 4.384277 BFGS: 51 15:54:45 -263.603526 4.877602 BFGS: 52 15:54:46 -261.724598 9.480227 BFGS: 53 15:54:46 -263.986434 4.501102 BFGS: 54 15:54:46 -264.052945 3.720476 BFGS: 55 15:54:47 -264.115396 3.756897 BFGS: 56 15:54:47 -264.140368 1.870703 BFGS: 57 15:54:48 -264.145231 1.705892 BFGS: 58 15:54:48 -264.146180 1.608241 BFGS: 59 15:54:49 -264.156752 1.510341 BFGS: 60 15:54:49 -264.173207 1.610196 BFGS: 61 15:54:49 -264.201028 1.629505 BFGS: 62 15:54:50 -264.227410 1.470358 BFGS: 63 15:54:50 -264.252247 1.237346 BFGS: 64 15:54:51 -264.267086 1.120760 BFGS: 65 15:54:51 -264.276001 1.372434 BFGS: 66 15:54:51 -264.284183 1.780403 BFGS: 67 15:54:52 -264.310569 2.614844 BFGS: 68 15:54:52 -264.350651 3.128065 BFGS: 69 15:54:52 -264.397723 2.946159 BFGS: 70 15:54:53 -264.443171 1.705045 BFGS: 71 15:54:53 -264.457312 0.681543 BFGS: 72 15:54:53 -264.460436 0.366547 BFGS: 73 15:54:54 -264.460968 0.337280 BFGS: 74 15:54:54 -264.462211 0.368806 BFGS: 75 15:54:54 -264.463402 0.414630 BFGS: 76 15:54:54 -264.467436 0.504165 BFGS: 77 15:54:55 -264.472955 0.491127 BFGS: 78 15:54:55 -264.477911 0.271627 BFGS: 79 15:54:56 -264.479053 0.152336 BFGS: 80 15:54:56 -264.479256 0.115725 BFGS: 81 15:54:57 -264.479305 0.137642 BFGS: 82 15:54:57 -264.479326 0.150801 BFGS: 83 15:54:58 -264.479336 0.161816 BFGS: 84 15:54:58 -264.479341 0.167702 BFGS: 85 15:54:58 -264.479343 0.176153 BFGS: 86 15:54:59 -264.479343 0.176665 BFGS: 87 15:54:59 -264.479351 0.185258 BFGS: 88 15:55:00 -264.479363 0.193802 BFGS: 89 15:55:00 -264.479402 0.209147 BFGS: 90 15:55:00 -264.479494 0.228443 BFGS: 91 15:55:00 -264.479720 0.272905 BFGS: 92 15:55:01 -264.480188 0.327994 BFGS: 93 15:55:01 -264.480906 0.309816 BFGS: 94 15:55:01 -264.481514 0.177513 BFGS: 95 15:55:02 -264.481733 0.049036 BFGS: 96 15:55:02 -264.481759 0.003704 BFGS: 97 15:55:02 -264.481760 0.000505 BFGS: 98 15:55:03 -264.481760 0.000051 BFGS: 99 15:55:03 -264.481760 0.000004 BFGS: 100 15:55:03 -264.481760 0.000002 BFGS: 101 15:55:03 -264.481760 0.000000 BFGS: 102 15:55:04 -264.481760 0.000000 Minimization converged after 102 steps. Maximum force component: 4.113422427754845e-09 eV/Angstrom Maximum stress component: 4.7654444949357824e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.00000000e+00 0.00000000e+00 5.24086571e-01] [0.00000000e+00 1.01731947e-16 4.75913429e-01] [6.66666667e-01 3.33333333e-01 8.57419905e-01] [6.66666667e-01 3.33333333e-01 8.09246762e-01] [3.33333333e-01 6.66666667e-01 1.90753238e-01] [3.33333333e-01 6.66666667e-01 1.42580095e-01] [7.38768470e-18 0.00000000e+00 6.08488377e-01] [0.00000000e+00 1.01731947e-16 3.91511623e-01] [6.66666667e-01 3.33333333e-01 9.41821711e-01] [6.66666667e-01 3.33333333e-01 7.24844956e-01] [3.33333333e-01 6.66666667e-01 2.75155044e-01] [3.33333333e-01 6.66666667e-01 5.81782892e-02] [1.17652012e-17 0.00000000e+00 6.57129975e-01] [0.00000000e+00 1.01731947e-16 3.42870025e-01] [6.66666667e-01 3.33333333e-01 9.90463308e-01] [6.66666667e-01 3.33333333e-01 6.76203358e-01] [3.33333333e-01 6.66666667e-01 3.23796642e-01] [3.33333333e-01 6.66666667e-01 9.53669158e-03] [0.00000000e+00 0.00000000e+00 8.73588623e-01] [0.00000000e+00 0.00000000e+00 1.26411377e-01] [6.66666667e-01 3.33333333e-01 2.06921956e-01] [6.66666667e-01 3.33333333e-01 4.59744710e-01] [3.33333333e-01 6.66666667e-01 5.40255290e-01] [3.33333333e-01 6.66666667e-01 7.93078044e-01] [0.00000000e+00 0.00000000e+00 9.25732495e-01] [0.00000000e+00 0.00000000e+00 7.42675050e-02] [6.66666667e-01 3.33333333e-01 2.59065828e-01] [6.66666667e-01 3.33333333e-01 4.07600838e-01] [3.33333333e-01 6.66666667e-01 5.92399162e-01] [3.33333333e-01 6.66666667e-01 7.40934172e-01]] cellpar = Cell([[2.551037520499981, 4.281278964172238e-18, -2.4820733148249558e-17], [-1.27551876024999, 2.209263298760249, 2.4929813566814768e-17], [-5.33374089950971e-16, 1.7974033267741189e-16, 31.47078930039341]]) forces = [[ 6.09694316e-26 -2.05464661e-26 -3.59730050e-09] [-6.09705496e-26 2.05461756e-26 3.59730050e-09] [ 6.09687608e-26 -2.05461756e-26 -3.59730050e-09] [-6.09692080e-26 2.05461756e-26 3.59730050e-09] [ 6.09694316e-26 -2.05465629e-26 -3.59730050e-09] [-6.09704937e-26 2.05460788e-26 3.59730050e-09] [ 6.20785841e-26 -2.09193978e-26 -3.66276674e-09] [-6.20787448e-26 2.09193010e-26 3.66276674e-09] [ 6.20787448e-26 -2.09193010e-26 -3.66276674e-09] [-6.20787448e-26 2.09193010e-26 3.66276674e-09] [ 6.20778504e-26 -2.09185264e-26 -3.66276674e-09] [-6.20782417e-26 2.09194946e-26 3.66276674e-09] [ 2.94809413e-26 -9.93500633e-27 -1.73952327e-09] [-2.94811509e-26 9.93510315e-27 1.73952327e-09] [ 2.94813885e-26 -9.93423175e-27 -1.73952327e-09] [-2.94809413e-26 9.93500633e-27 1.73952327e-09] [ 2.94817798e-26 -9.93442539e-27 -1.73952327e-09] [-2.94818357e-26 9.93423175e-27 1.73952327e-09] [-6.53034245e-26 2.20062998e-26 3.85295407e-09] [ 6.53020829e-26 -2.20064934e-26 -3.85295407e-09] [-6.53020829e-26 2.20062998e-26 3.85295407e-09] [ 6.53016357e-26 -2.20062998e-26 -3.85295407e-09] [-6.53017825e-26 2.20060819e-26 3.85295407e-09] [ 6.53025301e-26 -2.20070743e-26 -3.85295407e-09] [-6.97136530e-26 2.34919863e-26 4.11342243e-09] [ 6.97133176e-26 -2.34921799e-26 -4.11342243e-09] [-6.97136530e-26 2.34927609e-26 4.11342243e-09] [ 6.97127586e-26 -2.34919863e-26 -4.11342243e-09] [-6.97130661e-26 2.34913569e-26 4.11342243e-09] [ 6.97141002e-26 -2.34919863e-26 -4.11342243e-09]] stress = [ 4.47110225e-11 4.47110225e-11 4.76544449e-11 4.70207025e-26 -8.11308451e-26 9.32279843e-27] energy per atom = -8.713167217967342 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0