element(s): ['C', 'N'] AFLOW prototype label: A11B4_oP15_16_abcjku_u Parameter names: ['a', 'b/a', 'c/a', 'x4', 'x5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.3438', '0.49068602', '0.47649718', '0.74455046', '0.72128276', '0.86039158', '0.73562218', '0.23054404', '0.61901614', '0.76716911', '0.75559437'] model name: Tersoff_LAMMPS_KinaciHaskinsSevik_2012_BNC__MO_105008013807_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'N'] representative atom coordinates = [[0. 0. 0. ] [0.5 0. 0. ] [0. 0.5 0. ] [0.74455046 0. 0.5 ] [0.72128276 0.5 0. ] [0.86039158 0.73562218 0.23054404] [0.61901614 0.76716911 0.75559437]] spacegroup = 16 cell = [[7.3438, 0, 0], [0, 3.6035, 0], [0, 0, 3.4993]] ========================================= Step Time Energy fmax BFGS: 0 11:07:16 -85.395213 14.146239 BFGS: 1 11:07:16 -87.091108 6.273569 BFGS: 2 11:07:16 -88.307840 3.719829 BFGS: 3 11:07:16 -89.197596 1.715585 BFGS: 4 11:07:16 -89.744467 1.605653 BFGS: 5 11:07:16 -89.967721 1.568386 BFGS: 6 11:07:16 -90.117205 1.492879 BFGS: 7 11:07:16 -90.252124 1.393984 BFGS: 8 11:07:16 -90.382892 1.304487 BFGS: 9 11:07:16 -90.507416 1.223792 BFGS: 10 11:07:16 -90.622625 1.142668 BFGS: 11 11:07:16 -90.729412 1.063766 BFGS: 12 11:07:16 -90.828240 0.991655 BFGS: 13 11:07:16 -90.920325 0.933487 BFGS: 14 11:07:16 -91.009532 0.898996 BFGS: 15 11:07:16 -91.101336 0.737975 BFGS: 16 11:07:16 -91.174184 0.641940 BFGS: 17 11:07:16 -91.230791 0.566181 BFGS: 18 11:07:16 -91.275834 0.450856 BFGS: 19 11:07:16 -91.327579 0.676373 BFGS: 20 11:07:16 -91.392270 1.075835 BFGS: 21 11:07:16 -91.483198 1.679688 BFGS: 22 11:07:16 -91.615767 2.528785 BFGS: 23 11:07:16 -91.779722 3.326382 BFGS: 24 11:07:16 -91.916826 3.979771 BFGS: 25 11:07:16 -92.031607 4.416375 BFGS: 26 11:07:16 -92.119684 4.586581 BFGS: 27 11:07:16 -92.426853 4.548336 BFGS: 28 11:07:16 -92.803850 3.998299 BFGS: 29 11:07:16 -93.248344 3.667603 BFGS: 30 11:07:16 -93.695262 4.248817 BFGS: 31 11:07:16 -94.064978 3.706989 BFGS: 32 11:07:16 -94.408535 2.892271 BFGS: 33 11:07:16 -94.634306 6.395804 BFGS: 34 11:07:16 -95.068466 4.429302 BFGS: 35 11:07:16 -95.348942 2.598809 BFGS: 36 11:07:16 -95.520184 2.426739 BFGS: 37 11:07:16 -95.639771 2.637428 BFGS: 38 11:07:16 -95.732084 2.433861 BFGS: 39 11:07:16 -95.814396 2.404918 BFGS: 40 11:07:16 -95.895659 2.238424 BFGS: 41 11:07:16 -95.976361 2.079167 BFGS: 42 11:07:16 -96.055661 1.874268 BFGS: 43 11:07:16 -96.131433 1.657152 BFGS: 44 11:07:16 -96.184115 2.220772 BFGS: 45 11:07:16 -96.242923 1.548848 BFGS: 46 11:07:16 -96.291872 1.152251 BFGS: 47 11:07:16 -96.332847 1.009705 BFGS: 48 11:07:16 -96.368074 0.949208 BFGS: 49 11:07:16 -96.394338 0.788944 BFGS: 50 11:07:16 -96.413532 0.592696 BFGS: 51 11:07:16 -96.428280 0.405566 BFGS: 52 11:07:16 -96.439335 0.350684 BFGS: 53 11:07:16 -96.447095 0.345261 BFGS: 54 11:07:16 -96.451605 0.331091 BFGS: 55 11:07:16 -96.454666 0.306178 BFGS: 56 11:07:16 -96.457846 0.270922 BFGS: 57 11:07:16 -96.460371 0.245056 BFGS: 58 11:07:16 -96.464100 0.282469 BFGS: 59 11:07:16 -96.468207 0.275473 BFGS: 60 11:07:16 -96.472872 0.245723 BFGS: 61 11:07:16 -96.477579 0.237661 BFGS: 62 11:07:16 -96.482808 0.232115 BFGS: 63 11:07:16 -96.487048 0.189282 BFGS: 64 11:07:16 -96.489317 0.172423 BFGS: 65 11:07:16 -96.490031 0.164370 BFGS: 66 11:07:16 -96.490275 0.158742 BFGS: 67 11:07:16 -96.490452 0.153377 BFGS: 68 11:07:16 -96.490580 0.148549 BFGS: 69 11:07:16 -96.490662 0.144060 BFGS: 70 11:07:16 -96.490707 0.140098 BFGS: 71 11:07:16 -96.490730 0.135985 BFGS: 72 11:07:16 -96.490740 0.133149 BFGS: 73 11:07:16 -96.490745 0.146098 BFGS: 74 11:07:16 -96.490746 0.148322 BFGS: 75 11:07:16 -96.490754 0.164101 BFGS: 76 11:07:16 -96.490765 0.176079 BFGS: 77 11:07:16 -96.490803 0.204864 BFGS: 78 11:07:17 -96.490891 0.246499 BFGS: 79 11:07:17 -96.491127 0.316551 BFGS: 80 11:07:17 -96.491706 0.418268 BFGS: 81 11:07:17 -96.493046 0.544483 BFGS: 82 11:07:17 -96.495591 0.625990 BFGS: 83 11:07:17 -96.498842 0.523600 BFGS: 84 11:07:17 -96.500895 0.236636 BFGS: 85 11:07:17 -96.501375 0.038192 BFGS: 86 11:07:17 -96.501410 0.001615 BFGS: 87 11:07:17 -96.501410 0.000576 BFGS: 88 11:07:17 -96.501410 0.000033 BFGS: 89 11:07:17 -96.501410 0.000006 BFGS: 90 11:07:17 -96.501410 0.000002 BFGS: 91 11:07:17 -96.501410 0.000000 BFGS: 92 11:07:17 -96.501410 0.000000 BFGS: 93 11:07:17 -96.501410 0.000000 Minimization converged after 93 steps. Maximum force component: 4.773129866884625e-09 eV/Angstrom Maximum stress component: 1.6302028561845358e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'N', 'N', 'N', 'N'] basis = [[0. 0. 0. ] [0.5 0. 0. ] [0. 0.5 0. ] [0.71381274 0. 0.5 ] [0.28618726 0. 0.5 ] [0.72586674 0.5 0. ] [0.27413326 0.5 0. ] [0.81100785 0.82449413 0.21988642] [0.18899215 0.17550587 0.21988642] [0.18899215 0.82449413 0.78011358] [0.81100785 0.17550587 0.78011358] [0.6208444 0.77311516 0.78093593] [0.3791556 0.22688484 0.78093593] [0.3791556 0.77311516 0.21906407] [0.6208444 0.22688484 0.21906407]] cellpar = Cell([8.09642876918773, 3.5406364008540914, 3.832289937486388]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.93426980e-09 0.00000000e+00 0.00000000e+00] [ 1.93426980e-09 0.00000000e+00 0.00000000e+00] [-4.62113153e-10 0.00000000e+00 0.00000000e+00] [ 4.62113153e-10 0.00000000e+00 0.00000000e+00] [ 4.77312987e-09 -4.22765198e-09 -3.28545441e-09] [-4.77312987e-09 4.22765198e-09 -3.28545441e-09] [-4.77312987e-09 -4.22765198e-09 3.28545441e-09] [ 4.77312987e-09 4.22765198e-09 3.28545441e-09] [ 1.66061886e-10 -1.22009283e-09 7.48656255e-11] [-1.66061886e-10 1.22009283e-09 7.48656255e-11] [-1.66061886e-10 -1.22009283e-09 -7.48656255e-11] [ 1.66061886e-10 1.22009283e-09 -7.48656255e-11]] stress = [1.63020286e-10 1.17887382e-10 1.65304359e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -6.433427362615292 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0