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 12:56:05 -103.948915 4.180987 BFGS: 1 12:56:05 -105.170713 2.719659 BFGS: 2 12:56:05 -105.480980 2.415447 BFGS: 3 12:56:05 -105.653614 2.252682 BFGS: 4 12:56:05 -105.783765 2.146051 BFGS: 5 12:56:05 -105.893734 2.066043 BFGS: 6 12:56:05 -105.993501 1.999853 BFGS: 7 12:56:06 -106.088068 1.941632 BFGS: 8 12:56:06 -106.179914 1.888558 BFGS: 9 12:56:06 -106.270257 1.839140 BFGS: 10 12:56:06 -106.359677 1.792511 BFGS: 11 12:56:06 -106.448433 1.748115 BFGS: 12 12:56:06 -106.536614 1.705570 BFGS: 13 12:56:06 -106.624217 1.664596 BFGS: 14 12:56:06 -106.711189 1.624978 BFGS: 15 12:56:07 -106.797450 1.586547 BFGS: 16 12:56:07 -106.882909 1.549164 BFGS: 17 12:56:07 -106.967469 1.512716 BFGS: 18 12:56:07 -107.051033 1.477106 BFGS: 19 12:56:07 -107.133510 1.442252 BFGS: 20 12:56:07 -107.214814 1.408084 BFGS: 21 12:56:07 -107.294869 1.374541 BFGS: 22 12:56:08 -107.373607 1.341570 BFGS: 23 12:56:08 -107.450967 1.309126 BFGS: 24 12:56:08 -107.526901 1.277168 BFGS: 25 12:56:08 -107.601368 1.245662 BFGS: 26 12:56:08 -107.674335 1.214578 BFGS: 27 12:56:08 -107.745778 1.183890 BFGS: 28 12:56:08 -107.815679 1.153575 BFGS: 29 12:56:09 -107.884029 1.123613 BFGS: 30 12:56:09 -107.950823 1.093988 BFGS: 31 12:56:09 -108.016062 1.064684 BFGS: 32 12:56:09 -108.079751 1.035691 BFGS: 33 12:56:09 -108.141899 1.006996 BFGS: 34 12:56:09 -108.202520 0.978591 BFGS: 35 12:56:09 -108.261629 0.950469 BFGS: 36 12:56:09 -108.319246 0.922623 BFGS: 37 12:56:10 -108.375390 0.895048 BFGS: 38 12:56:10 -108.430085 0.867738 BFGS: 39 12:56:10 -108.483354 0.840692 BFGS: 40 12:56:10 -108.535223 0.813906 BFGS: 41 12:56:10 -108.585719 0.787377 BFGS: 42 12:56:10 -108.634869 0.761105 BFGS: 43 12:56:10 -108.682592 0.728364 BFGS: 44 12:56:10 -108.728784 0.695170 BFGS: 45 12:56:10 -108.773521 0.665293 BFGS: 46 12:56:11 -108.816740 0.636281 BFGS: 47 12:56:11 -108.858561 0.607684 BFGS: 48 12:56:11 -108.899695 0.629758 BFGS: 49 12:56:11 -108.941322 0.667204 BFGS: 50 12:56:11 -108.983385 0.702767 BFGS: 51 12:56:11 -109.025621 0.736693 BFGS: 52 12:56:11 -109.067849 0.769286 BFGS: 53 12:56:12 -109.110029 0.801077 BFGS: 54 12:56:12 -109.152088 0.868027 BFGS: 55 12:56:12 -109.193955 1.014039 BFGS: 56 12:56:12 -109.235557 1.159947 BFGS: 57 12:56:12 -109.276822 1.305731 BFGS: 58 12:56:12 -109.317676 1.451363 BFGS: 59 12:56:12 -109.358045 1.596817 BFGS: 60 12:56:12 -109.397858 1.742064 BFGS: 61 12:56:13 -109.437043 1.887078 BFGS: 62 12:56:13 -109.475535 2.031837 BFGS: 63 12:56:13 -109.513270 2.176321 BFGS: 64 12:56:13 -109.550191 2.320512 BFGS: 65 12:56:13 -109.586248 2.464399 BFGS: 66 12:56:13 -109.621399 2.607975 BFGS: 67 12:56:13 -109.655610 2.751241 BFGS: 68 12:56:13 -109.688860 2.894201 BFGS: 69 12:56:13 -109.721140 3.036868 BFGS: 70 12:56:14 -109.752453 3.179264 BFGS: 71 12:56:14 -109.782818 3.321421 BFGS: 72 12:56:14 -109.812269 3.463378 BFGS: 73 12:56:14 -109.840854 3.605189 BFGS: 74 12:56:14 -109.868635 3.746918 BFGS: 75 12:56:14 -109.895689 3.888641 BFGS: 76 12:56:14 -109.922102 4.030448 BFGS: 77 12:56:14 -109.947860 4.125888 BFGS: 78 12:56:14 -109.973150 4.168548 BFGS: 79 12:56:15 -109.998916 4.214029 BFGS: 80 12:56:15 -110.025212 4.262149 BFGS: 81 12:56:15 -110.052107 4.312889 BFGS: 82 12:56:15 -110.079685 4.366361 BFGS: 83 12:56:15 -110.108038 4.422790 BFGS: 84 12:56:15 -110.137263 4.482488 BFGS: 85 12:56:15 -110.167459 4.545851 BFGS: 86 12:56:15 -110.198728 4.613346 BFGS: 87 12:56:15 -110.231169 4.685512 BFGS: 88 12:56:16 -110.264880 4.762957 BFGS: 89 12:56:16 -110.299956 4.846370 BFGS: 90 12:56:16 -110.336485 4.936520 BFGS: 91 12:56:16 -110.374551 5.034270 BFGS: 92 12:56:16 -110.414229 5.140586 BFGS: 93 12:56:16 -110.455582 5.256554 BFGS: 94 12:56:16 -110.498660 5.383393 BFGS: 95 12:56:16 -110.543498 5.522476 BFGS: 96 12:56:17 -110.590108 5.675345 BFGS: 97 12:56:17 -110.638474 5.843736 BFGS: 98 12:56:17 -110.688549 6.029592 BFGS: 99 12:56:17 -110.740238 6.235077 BFGS: 100 12:56:17 -110.793397 6.462573 BFGS: 101 12:56:17 -110.830304 6.699500 BFGS: 102 12:56:17 -110.869923 6.668260 BFGS: 103 12:56:18 -110.915852 6.575377 BFGS: 104 12:56:18 -110.956918 6.478810 BFGS: 105 12:56:18 -110.994975 6.381566 BFGS: 106 12:56:18 -111.030417 6.284399 BFGS: 107 12:56:18 -111.063299 6.187489 BFGS: 108 12:56:18 -111.093586 6.090867 BFGS: 109 12:56:18 -111.121220 5.994533 BFGS: 110 12:56:18 -111.146138 5.898492 BFGS: 111 12:56:19 -111.168281 5.802764 BFGS: 112 12:56:19 -111.187593 5.707385 BFGS: 113 12:56:19 -111.204030 5.612415 BFGS: 114 12:56:19 -111.217554 5.517945 BFGS: 115 12:56:19 -111.228150 5.424118 BFGS: 116 12:56:19 -111.235844 5.331178 BFGS: 117 12:56:19 -111.240772 5.239625 BFGS: 118 12:56:19 -111.243371 5.165267 BFGS: 119 12:56:20 -111.245441 5.138160 BFGS: 120 12:56:20 -111.255176 5.078509 BFGS: 121 12:56:20 -111.273730 5.050418 BFGS: 122 12:56:20 -111.318223 5.094914 BFGS: 123 12:56:20 -111.405681 5.300432 BFGS: 124 12:56:20 -111.461932 5.435379 BFGS: 125 12:56:20 -111.520373 5.557862 BFGS: 126 12:56:20 -111.583707 5.679158 BFGS: 127 12:56:21 -111.652029 5.805082 BFGS: 128 12:56:21 -111.724626 5.939741 BFGS: 129 12:56:21 -111.800136 6.086229 BFGS: 130 12:56:21 -111.890502 6.248764 BFGS: 131 12:56:21 -112.014364 6.440512 BFGS: 132 12:56:21 -112.191844 6.686069 BFGS: 133 12:56:21 -112.447566 7.025469 BFGS: 134 12:56:21 -112.818775 7.518200 BFGS: 135 12:56:21 -113.364920 8.233511 BFGS: 136 12:56:22 -114.172277 9.183645 BFGS: 137 12:56:22 -115.328423 10.114606 BFGS: 138 12:56:22 -116.800272 10.158754 BFGS: 139 12:56:22 -118.178904 8.258901 BFGS: 140 12:56:22 -119.028504 5.168094 BFGS: 141 12:56:22 -119.395915 2.244189 BFGS: 142 12:56:22 -119.532450 1.352066 BFGS: 143 12:56:22 -119.544638 1.170721 BFGS: 144 12:56:23 -119.565226 1.216212 BFGS: 145 12:56:23 -119.607600 1.628418 BFGS: 146 12:56:23 -119.653704 1.844232 BFGS: 147 12:56:23 -119.703776 1.949002 BFGS: 148 12:56:23 -119.756559 1.981762 BFGS: 149 12:56:23 -119.810733 1.962912 BFGS: 150 12:56:23 -119.865054 1.905015 BFGS: 151 12:56:23 -119.918372 1.816867 BFGS: 152 12:56:23 -119.969665 1.705110 BFGS: 153 12:56:24 -120.018057 1.574924 BFGS: 154 12:56:24 -120.062830 1.430385 BFGS: 155 12:56:24 -120.103416 1.274701 BFGS: 156 12:56:24 -120.139378 1.110389 BFGS: 157 12:56:24 -120.170390 0.939431 BFGS: 158 12:56:24 -120.196210 0.763393 BFGS: 159 12:56:24 -120.216668 0.583537 BFGS: 160 12:56:24 -120.231644 0.400916 BFGS: 161 12:56:24 -120.241062 0.216486 BFGS: 162 12:56:24 -120.244877 0.031387 BFGS: 163 12:56:25 -120.244967 0.000551 BFGS: 164 12:56:25 -120.244967 0.000178 BFGS: 165 12:56:25 -120.244967 0.000003 BFGS: 166 12:56:25 -120.244967 0.000002 BFGS: 167 12:56:25 -120.244967 0.000000 BFGS: 168 12:56:25 -120.244967 0.000000 Minimization converged after 168 steps. Maximum force component: 3.6129293133624366e-10 eV/Angstrom Maximum stress component: 2.0152448962992312e-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 = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [5.00000000e-01 1.84608109e-31 7.50000000e-01] [6.19430442e-32 1.00695332e-31 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [0.00000000e+00 5.00000000e-01 7.50000000e-01] [5.00000000e-01 1.97195026e-31 2.50000000e-01] [6.52705933e-32 2.51738331e-31 8.94288023e-01] [5.00000000e-01 5.00000000e-01 3.94288023e-01] [6.96872101e-32 5.00000000e-01 1.44288023e-01] [5.00000000e-01 3.52433663e-31 6.44288023e-01] [5.00000000e-01 4.19563884e-31 8.55711977e-01] [2.87853530e-32 5.00000000e-01 3.55711977e-01] [5.00000000e-01 5.00000000e-01 6.05711977e-01] [0.00000000e+00 0.00000000e+00 1.05711977e-01] [0.00000000e+00 1.38456082e-31 3.02052784e-01] [5.00000000e-01 5.00000000e-01 8.02052784e-01] [0.00000000e+00 5.00000000e-01 5.52052784e-01] [5.00000000e-01 0.00000000e+00 5.20527838e-02] [5.00000000e-01 1.67825554e-31 4.47947216e-01] [2.97077767e-32 5.00000000e-01 9.47947216e-01] [5.00000000e-01 5.00000000e-01 1.97947216e-01] [0.00000000e+00 2.85303441e-31 6.97947216e-01]] cellpar = Cell([[2.9378009184568885, -2.7809085216841876e-36, 8.549629301447376e-35], [1.6928582051515498e-37, 2.9378009184568707, 7.6786825582697e-17], [5.36694135866899e-34, 2.727551857938315e-16, 19.716842273014485]]) forces = [[ 1.50638559e-29 5.79379073e-30 1.94423076e-29] [ 6.95254888e-30 -5.79379073e-31 -4.66615381e-29] [-8.46754044e-64 -4.30331806e-46 -3.11076921e-29] [ 2.31751629e-30 6.95254888e-30 -5.44384612e-29] [ 1.85401303e-29 1.15875815e-30 2.43028844e-31] [ 1.50638559e-29 1.62226140e-29 4.24018873e-46] [-2.31751629e-30 -9.27006517e-30 -2.42296499e-46] [-6.95254888e-30 1.85401303e-29 4.84592998e-46] [-2.89689536e-31 4.70037514e-27 3.40030552e-10] [-1.08633576e-31 4.69660918e-27 3.40030552e-10] [ 5.79379073e-31 4.70380615e-27 3.40030552e-10] [-5.79379073e-31 4.70390573e-27 3.40030552e-10] [ 2.89689536e-31 -4.70298235e-27 -3.40030552e-10] [-5.43167881e-32 -4.69979576e-27 -3.40030552e-10] [-5.79379073e-31 -4.70327204e-27 -3.40030552e-10] [ 5.79379073e-31 -4.70505544e-27 -3.40030552e-10] [ 2.02782676e-30 5.00841579e-27 3.61292931e-10] [ 2.46236106e-30 4.99422100e-27 3.61292931e-10] [-1.15875815e-30 4.99624882e-27 3.61292931e-10] [-3.47627444e-30 4.99748001e-27 3.61292931e-10] [-7.24223841e-31 -5.00407044e-27 -3.61292931e-10] [-5.79379073e-31 -4.99653851e-27 -3.61292931e-10] [ 1.73813722e-30 -5.00073901e-27 -3.61292931e-10] [ 1.15875815e-30 -4.99646609e-27 -3.61292931e-10]] stress = [ 1.54273398e-11 1.54273398e-11 2.01524490e-11 -6.25564103e-26 -1.70235732e-33 5.26282999e-48] energy per atom = -5.01020697745347 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0