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 09:27:51 -103.948915 4.1810 BFGS: 1 09:27:51 -105.170713 2.7197 BFGS: 2 09:27:51 -105.480980 2.4154 BFGS: 3 09:27:51 -105.653614 2.2527 BFGS: 4 09:27:51 -105.783765 2.1461 BFGS: 5 09:27:51 -105.893734 2.0660 BFGS: 6 09:27:51 -105.993501 1.9999 BFGS: 7 09:27:51 -106.088068 1.9416 BFGS: 8 09:27:51 -106.179914 1.8886 BFGS: 9 09:27:51 -106.270257 1.8391 BFGS: 10 09:27:51 -106.359677 1.7925 BFGS: 11 09:27:51 -106.448433 1.7481 BFGS: 12 09:27:51 -106.536614 1.7056 BFGS: 13 09:27:51 -106.624217 1.6646 BFGS: 14 09:27:51 -106.711189 1.6250 BFGS: 15 09:27:51 -106.797450 1.5865 BFGS: 16 09:27:51 -106.882909 1.5492 BFGS: 17 09:27:51 -106.967469 1.5127 BFGS: 18 09:27:51 -107.051033 1.4771 BFGS: 19 09:27:51 -107.133510 1.4423 BFGS: 20 09:27:51 -107.214814 1.4081 BFGS: 21 09:27:51 -107.294869 1.3745 BFGS: 22 09:27:51 -107.373607 1.3416 BFGS: 23 09:27:51 -107.450967 1.3091 BFGS: 24 09:27:51 -107.526901 1.2772 BFGS: 25 09:27:51 -107.601368 1.2457 BFGS: 26 09:27:51 -107.674335 1.2146 BFGS: 27 09:27:51 -107.745778 1.1839 BFGS: 28 09:27:51 -107.815679 1.1536 BFGS: 29 09:27:51 -107.884029 1.1236 BFGS: 30 09:27:51 -107.950823 1.0940 BFGS: 31 09:27:51 -108.016062 1.0647 BFGS: 32 09:27:51 -108.079751 1.0357 BFGS: 33 09:27:51 -108.141899 1.0070 BFGS: 34 09:27:51 -108.202520 0.9786 BFGS: 35 09:27:51 -108.261629 0.9505 BFGS: 36 09:27:51 -108.319246 0.9226 BFGS: 37 09:27:51 -108.375390 0.8950 BFGS: 38 09:27:51 -108.430085 0.8677 BFGS: 39 09:27:51 -108.483354 0.8407 BFGS: 40 09:27:51 -108.535223 0.8139 BFGS: 41 09:27:51 -108.585719 0.7874 BFGS: 42 09:27:51 -108.634869 0.7611 BFGS: 43 09:27:51 -108.682592 0.7284 BFGS: 44 09:27:51 -108.728784 0.6952 BFGS: 45 09:27:51 -108.773521 0.6653 BFGS: 46 09:27:52 -108.816740 0.6363 BFGS: 47 09:27:52 -108.858561 0.6077 BFGS: 48 09:27:52 -108.899695 0.6298 BFGS: 49 09:27:52 -108.941322 0.6672 BFGS: 50 09:27:52 -108.983385 0.7028 BFGS: 51 09:27:52 -109.025621 0.7367 BFGS: 52 09:27:52 -109.067849 0.7693 BFGS: 53 09:27:52 -109.110029 0.8011 BFGS: 54 09:27:52 -109.152088 0.8680 BFGS: 55 09:27:52 -109.193955 1.0140 BFGS: 56 09:27:52 -109.235557 1.1599 BFGS: 57 09:27:52 -109.276822 1.3057 BFGS: 58 09:27:52 -109.317676 1.4514 BFGS: 59 09:27:52 -109.358045 1.5968 BFGS: 60 09:27:52 -109.397858 1.7421 BFGS: 61 09:27:52 -109.437043 1.8871 BFGS: 62 09:27:52 -109.475535 2.0318 BFGS: 63 09:27:52 -109.513270 2.1763 BFGS: 64 09:27:52 -109.550191 2.3205 BFGS: 65 09:27:52 -109.586248 2.4644 BFGS: 66 09:27:52 -109.621399 2.6080 BFGS: 67 09:27:52 -109.655610 2.7512 BFGS: 68 09:27:52 -109.688860 2.8942 BFGS: 69 09:27:52 -109.721140 3.0369 BFGS: 70 09:27:52 -109.752453 3.1793 BFGS: 71 09:27:52 -109.782818 3.3214 BFGS: 72 09:27:52 -109.812269 3.4634 BFGS: 73 09:27:52 -109.840854 3.6052 BFGS: 74 09:27:52 -109.868635 3.7469 BFGS: 75 09:27:52 -109.895689 3.8886 BFGS: 76 09:27:52 -109.922102 4.0304 BFGS: 77 09:27:52 -109.947860 4.1259 BFGS: 78 09:27:52 -109.973150 4.1685 BFGS: 79 09:27:52 -109.998916 4.2140 BFGS: 80 09:27:52 -110.025212 4.2621 BFGS: 81 09:27:52 -110.052107 4.3129 BFGS: 82 09:27:52 -110.079685 4.3664 BFGS: 83 09:27:52 -110.108038 4.4228 BFGS: 84 09:27:52 -110.137263 4.4825 BFGS: 85 09:27:52 -110.167459 4.5459 BFGS: 86 09:27:52 -110.198728 4.6133 BFGS: 87 09:27:52 -110.231169 4.6855 BFGS: 88 09:27:52 -110.264880 4.7630 BFGS: 89 09:27:52 -110.299956 4.8464 BFGS: 90 09:27:52 -110.336485 4.9365 BFGS: 91 09:27:52 -110.374551 5.0343 BFGS: 92 09:27:52 -110.414229 5.1406 BFGS: 93 09:27:52 -110.455582 5.2566 BFGS: 94 09:27:52 -110.498660 5.3834 BFGS: 95 09:27:52 -110.543498 5.5225 BFGS: 96 09:27:52 -110.590108 5.6753 BFGS: 97 09:27:52 -110.638474 5.8437 BFGS: 98 09:27:52 -110.688549 6.0296 BFGS: 99 09:27:52 -110.740238 6.2351 BFGS: 100 09:27:52 -110.793397 6.4626 BFGS: 101 09:27:52 -110.830304 6.6995 BFGS: 102 09:27:52 -110.869923 6.6683 BFGS: 103 09:27:52 -110.915852 6.5754 BFGS: 104 09:27:52 -110.956918 6.4788 BFGS: 105 09:27:52 -110.994975 6.3816 BFGS: 106 09:27:52 -111.030417 6.2844 BFGS: 107 09:27:52 -111.063299 6.1875 BFGS: 108 09:27:52 -111.093586 6.0909 BFGS: 109 09:27:52 -111.121220 5.9945 BFGS: 110 09:27:52 -111.146138 5.8985 BFGS: 111 09:27:52 -111.168281 5.8028 BFGS: 112 09:27:52 -111.187593 5.7074 BFGS: 113 09:27:52 -111.204030 5.6124 BFGS: 114 09:27:52 -111.217554 5.5179 BFGS: 115 09:27:52 -111.228150 5.4241 BFGS: 116 09:27:52 -111.235844 5.3312 BFGS: 117 09:27:52 -111.240772 5.2396 BFGS: 118 09:27:52 -111.243371 5.1653 BFGS: 119 09:27:52 -111.245441 5.1382 BFGS: 120 09:27:52 -111.255176 5.0785 BFGS: 121 09:27:52 -111.273730 5.0504 BFGS: 122 09:27:52 -111.318223 5.0949 BFGS: 123 09:27:52 -111.405681 5.3004 BFGS: 124 09:27:52 -111.461932 5.4354 BFGS: 125 09:27:52 -111.520373 5.5579 BFGS: 126 09:27:52 -111.583707 5.6792 BFGS: 127 09:27:52 -111.652029 5.8051 BFGS: 128 09:27:52 -111.724626 5.9397 BFGS: 129 09:27:52 -111.800136 6.0862 BFGS: 130 09:27:52 -111.890502 6.2488 BFGS: 131 09:27:52 -112.014364 6.4405 BFGS: 132 09:27:52 -112.191844 6.6861 BFGS: 133 09:27:52 -112.447566 7.0255 BFGS: 134 09:27:52 -112.818775 7.5182 BFGS: 135 09:27:52 -113.364920 8.2335 BFGS: 136 09:27:52 -114.172277 9.1836 BFGS: 137 09:27:52 -115.328423 10.1146 BFGS: 138 09:27:52 -116.800272 10.1588 BFGS: 139 09:27:52 -118.178904 8.2589 BFGS: 140 09:27:52 -119.028504 5.1681 BFGS: 141 09:27:52 -119.395915 2.2442 BFGS: 142 09:27:52 -119.532450 1.3521 BFGS: 143 09:27:52 -119.544638 1.1707 BFGS: 144 09:27:52 -119.565226 1.2162 BFGS: 145 09:27:52 -119.607600 1.6284 BFGS: 146 09:27:52 -119.653704 1.8442 BFGS: 147 09:27:52 -119.703776 1.9490 BFGS: 148 09:27:52 -119.756559 1.9818 BFGS: 149 09:27:52 -119.810733 1.9629 BFGS: 150 09:27:52 -119.865054 1.9050 BFGS: 151 09:27:52 -119.918372 1.8169 BFGS: 152 09:27:52 -119.969665 1.7051 BFGS: 153 09:27:52 -120.018057 1.5749 BFGS: 154 09:27:52 -120.062830 1.4304 BFGS: 155 09:27:52 -120.103416 1.2747 BFGS: 156 09:27:52 -120.139378 1.1104 BFGS: 157 09:27:52 -120.170390 0.9394 BFGS: 158 09:27:52 -120.196210 0.7634 BFGS: 159 09:27:52 -120.216668 0.5835 BFGS: 160 09:27:53 -120.231644 0.4009 BFGS: 161 09:27:53 -120.241062 0.2165 BFGS: 162 09:27:53 -120.244877 0.0314 BFGS: 163 09:27:53 -120.244967 0.0006 BFGS: 164 09:27:53 -120.244967 0.0002 BFGS: 165 09:27:53 -120.244967 0.0000 BFGS: 166 09:27:53 -120.244967 0.0000 BFGS: 167 09:27:53 -120.244967 0.0000 BFGS: 168 09:27:53 -120.244967 0.0000 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