element(s): ['B', 'C'] AFLOW prototype label: AB5_tI24_141_a_b2e Parameter names: ['a', 'c/a', 'z3', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0704', '5.1291363', '0.77268481', '0.17242321'] model name: Tersoff_LAMMPS_KinaciHaskinsSevik_2012_BNC__MO_105008013807_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'C', 'C', 'C'] representative atom coordinates = [[0. 0. 0. ] [0. 0. 0.5 ] [0. 0. 0.89768481] [0. 0. 0.29742321]] spacegroup = 141 cell = [[3.0704, 0, 0], [0, 3.0704, 0], [0, 0, 15.7485]] ========================================= Step Time Energy fmax BFGS: 0 17:51:22 -103.948915 4.180987 BFGS: 1 17:51:22 -105.170713 2.719659 BFGS: 2 17:51:22 -105.480980 2.415447 BFGS: 3 17:51:22 -105.653614 2.252682 BFGS: 4 17:51:22 -105.783765 2.146051 BFGS: 5 17:51:22 -105.893734 2.066043 BFGS: 6 17:51:23 -105.993501 1.999853 BFGS: 7 17:51:23 -106.088068 1.941632 BFGS: 8 17:51:23 -106.179914 1.888558 BFGS: 9 17:51:24 -106.270257 1.839140 BFGS: 10 17:51:25 -106.359677 1.792511 BFGS: 11 17:51:25 -106.448433 1.748115 BFGS: 12 17:51:26 -106.536614 1.705570 BFGS: 13 17:51:27 -106.624217 1.664596 BFGS: 14 17:51:27 -106.711189 1.624978 BFGS: 15 17:51:28 -106.797450 1.586547 BFGS: 16 17:51:28 -106.882909 1.549164 BFGS: 17 17:51:28 -106.967469 1.512716 BFGS: 18 17:51:29 -107.051033 1.477106 BFGS: 19 17:51:29 -107.133510 1.442252 BFGS: 20 17:51:29 -107.214814 1.408084 BFGS: 21 17:51:30 -107.294869 1.374541 BFGS: 22 17:51:30 -107.373607 1.341570 BFGS: 23 17:51:30 -107.450967 1.309126 BFGS: 24 17:51:31 -107.526901 1.277168 BFGS: 25 17:51:32 -107.601368 1.245662 BFGS: 26 17:51:33 -107.674335 1.214578 BFGS: 27 17:51:33 -107.745778 1.183890 BFGS: 28 17:51:34 -107.815679 1.153575 BFGS: 29 17:51:35 -107.884029 1.123613 BFGS: 30 17:51:35 -107.950823 1.093988 BFGS: 31 17:51:36 -108.016062 1.064684 BFGS: 32 17:51:36 -108.079751 1.035691 BFGS: 33 17:51:37 -108.141899 1.006996 BFGS: 34 17:51:38 -108.202520 0.978591 BFGS: 35 17:51:38 -108.261629 0.950469 BFGS: 36 17:51:39 -108.319246 0.922623 BFGS: 37 17:51:39 -108.375390 0.895048 BFGS: 38 17:51:39 -108.430085 0.867738 BFGS: 39 17:51:40 -108.483354 0.840692 BFGS: 40 17:51:40 -108.535223 0.813906 BFGS: 41 17:51:40 -108.585719 0.787377 BFGS: 42 17:51:41 -108.634869 0.761105 BFGS: 43 17:51:41 -108.682592 0.728364 BFGS: 44 17:51:41 -108.728784 0.695170 BFGS: 45 17:51:42 -108.773521 0.665293 BFGS: 46 17:51:42 -108.816740 0.636281 BFGS: 47 17:51:42 -108.858561 0.607684 BFGS: 48 17:51:43 -108.899695 0.629758 BFGS: 49 17:51:43 -108.941322 0.667204 BFGS: 50 17:51:44 -108.983385 0.702767 BFGS: 51 17:51:44 -109.025621 0.736693 BFGS: 52 17:51:44 -109.067849 0.769286 BFGS: 53 17:51:45 -109.110029 0.801077 BFGS: 54 17:51:45 -109.152088 0.868027 BFGS: 55 17:51:45 -109.193955 1.014039 BFGS: 56 17:51:46 -109.235557 1.159947 BFGS: 57 17:51:46 -109.276822 1.305731 BFGS: 58 17:51:46 -109.317676 1.451363 BFGS: 59 17:51:47 -109.358045 1.596817 BFGS: 60 17:51:47 -109.397858 1.742064 BFGS: 61 17:51:47 -109.437043 1.887078 BFGS: 62 17:51:48 -109.475535 2.031837 BFGS: 63 17:51:48 -109.513270 2.176321 BFGS: 64 17:51:48 -109.550191 2.320512 BFGS: 65 17:51:49 -109.586248 2.464399 BFGS: 66 17:51:49 -109.621399 2.607975 BFGS: 67 17:51:49 -109.655610 2.751241 BFGS: 68 17:51:49 -109.688860 2.894201 BFGS: 69 17:51:50 -109.721140 3.036868 BFGS: 70 17:51:50 -109.752453 3.179264 BFGS: 71 17:51:51 -109.782818 3.321421 BFGS: 72 17:51:51 -109.812269 3.463378 BFGS: 73 17:51:51 -109.840854 3.605189 BFGS: 74 17:51:52 -109.868635 3.746918 BFGS: 75 17:51:53 -109.895689 3.888641 BFGS: 76 17:51:53 -109.922102 4.030448 BFGS: 77 17:51:53 -109.947860 4.125888 BFGS: 78 17:51:54 -109.973150 4.168548 BFGS: 79 17:51:54 -109.998916 4.214029 BFGS: 80 17:51:54 -110.025212 4.262149 BFGS: 81 17:51:54 -110.052107 4.312889 BFGS: 82 17:51:55 -110.079685 4.366361 BFGS: 83 17:51:55 -110.108038 4.422790 BFGS: 84 17:51:55 -110.137263 4.482488 BFGS: 85 17:51:56 -110.167459 4.545851 BFGS: 86 17:51:56 -110.198728 4.613346 BFGS: 87 17:51:56 -110.231169 4.685512 BFGS: 88 17:51:56 -110.264880 4.762957 BFGS: 89 17:51:57 -110.299956 4.846370 BFGS: 90 17:51:57 -110.336485 4.936520 BFGS: 91 17:51:57 -110.374551 5.034270 BFGS: 92 17:51:57 -110.414229 5.140586 BFGS: 93 17:51:58 -110.455582 5.256554 BFGS: 94 17:51:58 -110.498660 5.383393 BFGS: 95 17:51:58 -110.543498 5.522476 BFGS: 96 17:51:59 -110.590108 5.675345 BFGS: 97 17:51:59 -110.638474 5.843736 BFGS: 98 17:51:59 -110.688549 6.029592 BFGS: 99 17:52:00 -110.740238 6.235077 BFGS: 100 17:52:00 -110.793397 6.462573 BFGS: 101 17:52:00 -110.830304 6.699500 BFGS: 102 17:52:01 -110.869923 6.668260 BFGS: 103 17:52:02 -110.915852 6.575377 BFGS: 104 17:52:02 -110.956918 6.478810 BFGS: 105 17:52:02 -110.994975 6.381566 BFGS: 106 17:52:03 -111.030417 6.284399 BFGS: 107 17:52:04 -111.063299 6.187489 BFGS: 108 17:52:04 -111.093586 6.090866 BFGS: 109 17:52:05 -111.121220 5.994532 BFGS: 110 17:52:05 -111.146138 5.898492 BFGS: 111 17:52:06 -111.168281 5.802764 BFGS: 112 17:52:06 -111.187594 5.707385 BFGS: 113 17:52:07 -111.204030 5.612415 BFGS: 114 17:52:07 -111.217554 5.517945 BFGS: 115 17:52:08 -111.228150 5.424118 BFGS: 116 17:52:08 -111.235844 5.331178 BFGS: 117 17:52:09 -111.240772 5.239624 BFGS: 118 17:52:09 -111.243372 5.165267 BFGS: 119 17:52:10 -111.245441 5.138160 BFGS: 120 17:52:11 -111.255176 5.078508 BFGS: 121 17:52:11 -111.273730 5.050418 BFGS: 122 17:52:11 -111.318223 5.094913 BFGS: 123 17:52:12 -111.405681 5.300431 BFGS: 124 17:52:12 -111.461933 5.435378 BFGS: 125 17:52:13 -111.520374 5.557861 BFGS: 126 17:52:13 -111.583708 5.679157 BFGS: 127 17:52:13 -111.652029 5.805082 BFGS: 128 17:52:14 -111.724627 5.939741 BFGS: 129 17:52:14 -111.800137 6.086229 BFGS: 130 17:52:15 -111.890503 6.248764 BFGS: 131 17:52:15 -112.014363 6.440512 BFGS: 132 17:52:16 -112.191841 6.686067 BFGS: 133 17:52:16 -112.447557 7.025464 BFGS: 134 17:52:16 -112.818757 7.518187 BFGS: 135 17:52:17 -113.364886 8.233483 BFGS: 136 17:52:17 -114.172217 9.183601 BFGS: 137 17:52:18 -115.328326 10.114576 BFGS: 138 17:52:18 -116.800143 10.158843 BFGS: 139 17:52:18 -118.178801 8.259168 BFGS: 140 17:52:19 -119.028448 5.168399 BFGS: 141 17:52:19 -119.395901 2.244269 BFGS: 142 17:52:20 -119.532458 1.352061 BFGS: 143 17:52:20 -119.544646 1.170722 BFGS: 144 17:52:20 -119.565232 1.216139 BFGS: 145 17:52:21 -119.607606 1.628327 BFGS: 146 17:52:21 -119.653710 1.844117 BFGS: 147 17:52:22 -119.703782 1.948866 BFGS: 148 17:52:22 -119.756564 1.981611 BFGS: 149 17:52:23 -119.810738 1.962752 BFGS: 150 17:52:23 -119.865058 1.904851 BFGS: 151 17:52:23 -119.918377 1.816704 BFGS: 152 17:52:24 -119.969669 1.704951 BFGS: 153 17:52:24 -120.018060 1.574772 BFGS: 154 17:52:25 -120.062833 1.430243 BFGS: 155 17:52:25 -120.103419 1.274571 BFGS: 156 17:52:26 -120.139381 1.110274 BFGS: 157 17:52:26 -120.170392 0.939330 BFGS: 158 17:52:27 -120.196211 0.763309 BFGS: 159 17:52:27 -120.216669 0.583470 BFGS: 160 17:52:28 -120.231644 0.400867 BFGS: 161 17:52:28 -120.241062 0.216457 BFGS: 162 17:52:29 -120.244877 0.031377 BFGS: 163 17:52:29 -120.244967 0.000552 BFGS: 164 17:52:30 -120.244967 0.000178 BFGS: 165 17:52:30 -120.244967 0.000003 BFGS: 166 17:52:31 -120.244967 0.000002 BFGS: 167 17:52:31 -120.244967 0.000000 BFGS: 168 17:52:32 -120.244967 0.000000 Minimization converged after 168 steps. Maximum force component: 1.960060117683904e-10 eV/Angstrom Maximum stress component: 1.1575728760417036e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'B', 'B', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[9.01646659e-32 0.00000000e+00 7.02642523e-32] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [5.00000000e-01 2.68520886e-31 7.50000000e-01] [0.00000000e+00 3.69216218e-31 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.37532640e-32] [0.00000000e+00 5.00000000e-01 7.50000000e-01] [5.00000000e-01 1.84608109e-31 2.50000000e-01] [0.00000000e+00 6.71302215e-32 8.94288023e-01] [5.00000000e-01 5.00000000e-01 3.94288023e-01] [1.09406974e-32 5.00000000e-01 1.44288023e-01] [5.00000000e-01 1.34260443e-31 6.44288023e-01] [5.00000000e-01 6.04171993e-31 8.55711977e-01] [0.00000000e+00 5.00000000e-01 3.55711977e-01] [5.00000000e-01 5.00000000e-01 6.05711977e-01] [0.00000000e+00 1.67825554e-31 1.05711977e-01] [0.00000000e+00 1.34260443e-31 3.02052784e-01] [5.00000000e-01 5.00000000e-01 8.02052784e-01] [8.50059516e-32 5.00000000e-01 5.52052784e-01] [5.00000000e-01 1.51042998e-31 5.20527838e-02] [5.00000000e-01 6.71302215e-32 4.47947216e-01] [0.00000000e+00 5.00000000e-01 9.47947216e-01] [5.00000000e-01 5.00000000e-01 1.97947216e-01] [0.00000000e+00 6.04171993e-31 6.97947216e-01]] cellpar = Cell([[2.937800918456489, -1.733616166332547e-36, 2.6666761893644345e-35], [-1.2275051768604844e-36, 2.93780091845647, -2.813618340269684e-16], [1.679066980672573e-34, -1.4351922293888925e-15, 19.71684227301179]]) forces = [[-1.31728782e-64 -1.73813722e-30 -1.55538460e-29] [ 5.79379073e-31 1.30360291e-30 1.16653845e-29] [-2.06403795e-30 7.82161749e-30 -1.55538460e-29] [-1.73813722e-30 -7.38708318e-30 -1.55538460e-29] [-3.75030862e-67 -4.05565351e-30 -2.43028844e-31] [ 6.65727456e-67 -1.59329245e-30 1.52594304e-46] [ 1.73813722e-30 2.89689536e-31 -9.72115378e-31] [-1.44844768e-30 -2.31751629e-30 -4.86057689e-31] [ 2.89689536e-31 -1.41014091e-26 1.93702963e-10] [-1.08633576e-31 -1.41028575e-26 1.93702963e-10] [-2.75205060e-30 -1.40998701e-26 1.93702963e-10] [-1.15875815e-30 -1.41003227e-26 1.93702963e-10] [ 1.44844768e-31 1.41029299e-26 -1.93702963e-10] [-1.44844768e-31 1.40970456e-26 -1.93702963e-10] [-5.79379073e-31 1.40996709e-26 -1.93702963e-10] [ 5.79379073e-31 1.40995261e-26 -1.93702963e-10] [-5.43167881e-31 -1.42732126e-26 1.96006012e-10] [-2.17267152e-31 -1.42641236e-26 1.96006012e-10] [-1.15875815e-30 -1.42682608e-26 1.96006012e-10] [-1.73813722e-30 -1.42673996e-26 1.96006012e-10] [-1.81055960e-32 1.42661514e-26 -1.96006012e-10] [-2.89689536e-31 1.42615164e-26 -1.96006012e-10] [ 1.73813722e-30 1.42671292e-26 -1.96006012e-10] [ 2.31751629e-30 1.42676361e-26 -1.96006012e-10]] stress = [ 7.76667389e-12 7.76667389e-12 1.15757288e-11 -7.33797267e-28 -1.70235732e-33 -7.59495348e-66] energy per atom = -5.010206977453471 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0