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 14:45:40 -85.395213 14.1462 BFGS: 1 14:45:40 -87.091108 6.2736 BFGS: 2 14:45:40 -88.307840 3.7198 BFGS: 3 14:45:41 -89.197596 1.7156 BFGS: 4 14:45:41 -89.744467 1.6057 BFGS: 5 14:45:41 -89.967721 1.5684 BFGS: 6 14:45:41 -90.117205 1.4929 BFGS: 7 14:45:41 -90.252124 1.3940 BFGS: 8 14:45:41 -90.382892 1.3045 BFGS: 9 14:45:41 -90.507416 1.2238 BFGS: 10 14:45:41 -90.622625 1.1427 BFGS: 11 14:45:41 -90.729412 1.0638 BFGS: 12 14:45:41 -90.828240 0.9917 BFGS: 13 14:45:41 -90.920325 0.9335 BFGS: 14 14:45:41 -91.009532 0.8990 BFGS: 15 14:45:41 -91.101336 0.7380 BFGS: 16 14:45:41 -91.174184 0.6419 BFGS: 17 14:45:41 -91.230791 0.5662 BFGS: 18 14:45:41 -91.275834 0.4509 BFGS: 19 14:45:41 -91.327579 0.6764 BFGS: 20 14:45:41 -91.392270 1.0758 BFGS: 21 14:45:41 -91.483198 1.6797 BFGS: 22 14:45:41 -91.615767 2.5288 BFGS: 23 14:45:41 -91.779722 3.3264 BFGS: 24 14:45:41 -91.916826 3.9798 BFGS: 25 14:45:41 -92.031607 4.4164 BFGS: 26 14:45:41 -92.119684 4.5866 BFGS: 27 14:45:41 -92.426853 4.5483 BFGS: 28 14:45:41 -92.803850 3.9983 BFGS: 29 14:45:41 -93.248344 3.6676 BFGS: 30 14:45:41 -93.695262 4.2488 BFGS: 31 14:45:41 -94.064978 3.7070 BFGS: 32 14:45:41 -94.408535 2.8923 BFGS: 33 14:45:41 -94.634306 6.3958 BFGS: 34 14:45:41 -95.068466 4.4293 BFGS: 35 14:45:41 -95.348942 2.5988 BFGS: 36 14:45:41 -95.520184 2.4267 BFGS: 37 14:45:41 -95.639771 2.6374 BFGS: 38 14:45:41 -95.732084 2.4339 BFGS: 39 14:45:41 -95.814396 2.4049 BFGS: 40 14:45:41 -95.895659 2.2384 BFGS: 41 14:45:41 -95.976361 2.0792 BFGS: 42 14:45:41 -96.055661 1.8743 BFGS: 43 14:45:41 -96.131433 1.6572 BFGS: 44 14:45:41 -96.184115 2.2208 BFGS: 45 14:45:41 -96.242923 1.5488 BFGS: 46 14:45:41 -96.291872 1.1523 BFGS: 47 14:45:41 -96.332847 1.0097 BFGS: 48 14:45:41 -96.368074 0.9492 BFGS: 49 14:45:41 -96.394338 0.7889 BFGS: 50 14:45:41 -96.413532 0.5927 BFGS: 51 14:45:41 -96.428280 0.4056 BFGS: 52 14:45:41 -96.439335 0.3507 BFGS: 53 14:45:41 -96.447095 0.3453 BFGS: 54 14:45:41 -96.451605 0.3311 BFGS: 55 14:45:41 -96.454666 0.3062 BFGS: 56 14:45:41 -96.457846 0.2709 BFGS: 57 14:45:41 -96.460371 0.2451 BFGS: 58 14:45:41 -96.464100 0.2825 BFGS: 59 14:45:41 -96.468207 0.2755 BFGS: 60 14:45:41 -96.472872 0.2457 BFGS: 61 14:45:41 -96.477579 0.2377 BFGS: 62 14:45:41 -96.482808 0.2321 BFGS: 63 14:45:41 -96.487048 0.1893 BFGS: 64 14:45:41 -96.489317 0.1724 BFGS: 65 14:45:41 -96.490031 0.1644 BFGS: 66 14:45:41 -96.490275 0.1587 BFGS: 67 14:45:41 -96.490452 0.1534 BFGS: 68 14:45:41 -96.490580 0.1485 BFGS: 69 14:45:41 -96.490662 0.1441 BFGS: 70 14:45:41 -96.490707 0.1401 BFGS: 71 14:45:41 -96.490730 0.1360 BFGS: 72 14:45:41 -96.490740 0.1331 BFGS: 73 14:45:41 -96.490745 0.1461 BFGS: 74 14:45:41 -96.490746 0.1483 BFGS: 75 14:45:41 -96.490754 0.1641 BFGS: 76 14:45:41 -96.490765 0.1761 BFGS: 77 14:45:41 -96.490803 0.2049 BFGS: 78 14:45:41 -96.490891 0.2465 BFGS: 79 14:45:41 -96.491127 0.3166 BFGS: 80 14:45:41 -96.491706 0.4183 BFGS: 81 14:45:41 -96.493046 0.5445 BFGS: 82 14:45:41 -96.495591 0.6260 BFGS: 83 14:45:41 -96.498842 0.5236 BFGS: 84 14:45:41 -96.500895 0.2366 BFGS: 85 14:45:41 -96.501375 0.0382 BFGS: 86 14:45:41 -96.501410 0.0016 BFGS: 87 14:45:41 -96.501410 0.0006 BFGS: 88 14:45:41 -96.501410 0.0000 BFGS: 89 14:45:41 -96.501410 0.0000 BFGS: 90 14:45:41 -96.501410 0.0000 BFGS: 91 14:45:41 -96.501410 0.0000 BFGS: 92 14:45:41 -96.501410 0.0000 BFGS: 93 14:45:41 -96.501410 0.0000 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