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 13:34:36 -85.395213 14.1462 BFGS: 1 13:34:36 -87.091108 6.2736 BFGS: 2 13:34:36 -88.307840 3.7198 BFGS: 3 13:34:36 -89.197596 1.7156 BFGS: 4 13:34:36 -89.744467 1.6057 BFGS: 5 13:34:36 -89.967721 1.5684 BFGS: 6 13:34:36 -90.117205 1.4929 BFGS: 7 13:34:36 -90.252124 1.3940 BFGS: 8 13:34:36 -90.382892 1.3045 BFGS: 9 13:34:36 -90.507416 1.2238 BFGS: 10 13:34:36 -90.622625 1.1427 BFGS: 11 13:34:36 -90.729412 1.0638 BFGS: 12 13:34:36 -90.828240 0.9917 BFGS: 13 13:34:36 -90.920325 0.9335 BFGS: 14 13:34:36 -91.009532 0.8990 BFGS: 15 13:34:36 -91.101336 0.7380 BFGS: 16 13:34:36 -91.174184 0.6419 BFGS: 17 13:34:36 -91.230791 0.5662 BFGS: 18 13:34:36 -91.275834 0.4509 BFGS: 19 13:34:36 -91.327579 0.6764 BFGS: 20 13:34:36 -91.392270 1.0758 BFGS: 21 13:34:36 -91.483198 1.6797 BFGS: 22 13:34:37 -91.615767 2.5288 BFGS: 23 13:34:37 -91.779722 3.3264 BFGS: 24 13:34:37 -91.916826 3.9798 BFGS: 25 13:34:37 -92.031607 4.4164 BFGS: 26 13:34:37 -92.119684 4.5866 BFGS: 27 13:34:37 -92.426853 4.5483 BFGS: 28 13:34:37 -92.803850 3.9983 BFGS: 29 13:34:37 -93.248344 3.6676 BFGS: 30 13:34:37 -93.695262 4.2488 BFGS: 31 13:34:37 -94.064978 3.7070 BFGS: 32 13:34:37 -94.408535 2.8923 BFGS: 33 13:34:37 -94.634306 6.3958 BFGS: 34 13:34:37 -95.068466 4.4293 BFGS: 35 13:34:37 -95.348942 2.5988 BFGS: 36 13:34:37 -95.520184 2.4267 BFGS: 37 13:34:37 -95.639771 2.6374 BFGS: 38 13:34:37 -95.732084 2.4339 BFGS: 39 13:34:37 -95.814396 2.4049 BFGS: 40 13:34:37 -95.895659 2.2384 BFGS: 41 13:34:37 -95.976361 2.0792 BFGS: 42 13:34:37 -96.055661 1.8743 BFGS: 43 13:34:37 -96.131433 1.6572 BFGS: 44 13:34:37 -96.184115 2.2208 BFGS: 45 13:34:37 -96.242923 1.5488 BFGS: 46 13:34:37 -96.291872 1.1523 BFGS: 47 13:34:37 -96.332847 1.0097 BFGS: 48 13:34:37 -96.368074 0.9492 BFGS: 49 13:34:37 -96.394338 0.7889 BFGS: 50 13:34:37 -96.413532 0.5927 BFGS: 51 13:34:37 -96.428280 0.4056 BFGS: 52 13:34:37 -96.439335 0.3507 BFGS: 53 13:34:37 -96.447095 0.3453 BFGS: 54 13:34:37 -96.451605 0.3311 BFGS: 55 13:34:37 -96.454666 0.3062 BFGS: 56 13:34:37 -96.457846 0.2709 BFGS: 57 13:34:37 -96.460371 0.2451 BFGS: 58 13:34:37 -96.464100 0.2825 BFGS: 59 13:34:37 -96.468207 0.2755 BFGS: 60 13:34:37 -96.472872 0.2457 BFGS: 61 13:34:37 -96.477579 0.2377 BFGS: 62 13:34:37 -96.482808 0.2321 BFGS: 63 13:34:37 -96.487048 0.1893 BFGS: 64 13:34:37 -96.489317 0.1724 BFGS: 65 13:34:37 -96.490031 0.1644 BFGS: 66 13:34:37 -96.490275 0.1587 BFGS: 67 13:34:37 -96.490452 0.1534 BFGS: 68 13:34:37 -96.490580 0.1485 BFGS: 69 13:34:37 -96.490662 0.1441 BFGS: 70 13:34:37 -96.490707 0.1401 BFGS: 71 13:34:37 -96.490730 0.1360 BFGS: 72 13:34:37 -96.490740 0.1331 BFGS: 73 13:34:37 -96.490745 0.1461 BFGS: 74 13:34:37 -96.490746 0.1483 BFGS: 75 13:34:37 -96.490754 0.1641 BFGS: 76 13:34:37 -96.490765 0.1761 BFGS: 77 13:34:37 -96.490803 0.2049 BFGS: 78 13:34:37 -96.490891 0.2465 BFGS: 79 13:34:37 -96.491127 0.3166 BFGS: 80 13:34:37 -96.491706 0.4183 BFGS: 81 13:34:37 -96.493046 0.5445 BFGS: 82 13:34:37 -96.495591 0.6260 BFGS: 83 13:34:37 -96.498842 0.5236 BFGS: 84 13:34:37 -96.500895 0.2366 BFGS: 85 13:34:37 -96.501375 0.0382 BFGS: 86 13:34:37 -96.501410 0.0016 BFGS: 87 13:34:37 -96.501410 0.0006 BFGS: 88 13:34:37 -96.501410 0.0000 BFGS: 89 13:34:37 -96.501410 0.0000 BFGS: 90 13:34:37 -96.501410 0.0000 BFGS: 91 13:34:37 -96.501410 0.0000 BFGS: 92 13:34:37 -96.501410 0.0000 BFGS: 93 13:34:37 -96.501410 0.0000 Minimization converged after 93 steps. Maximum force component: 4.7727129919217974e-09 eV/Angstrom Maximum stress component: 1.630138824900609e-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([8.096428769187735, 3.540636400854089, 3.8322899374863897]) 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] [-1.93424307e-09 0.00000000e+00 0.00000000e+00] [ 1.93424307e-09 0.00000000e+00 0.00000000e+00] [-4.62088867e-10 0.00000000e+00 0.00000000e+00] [ 4.62088867e-10 0.00000000e+00 0.00000000e+00] [ 4.77271299e-09 -4.22724972e-09 -3.28535038e-09] [-4.77271299e-09 4.22724972e-09 -3.28535038e-09] [-4.77271299e-09 -4.22724972e-09 3.28535038e-09] [ 4.77271299e-09 4.22724972e-09 3.28535038e-09] [ 1.66169606e-10 -1.21994675e-09 7.48381627e-11] [-1.66169606e-10 1.21994675e-09 7.48381627e-11] [-1.66169606e-10 -1.21994675e-09 -7.48381627e-11] [ 1.66169606e-10 1.21994675e-09 -7.48381627e-11]] stress = [1.63013882e-10 1.17885410e-10 1.65286896e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -6.433427362615288 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0