element(s): ['Al', 'C', 'Ti'] AFLOW prototype label: A2B3C5_mC20_12_i_ai_c2i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.3976', '0.57734919', '3.100767', '102.5747', '0.19227475', '0.78841337', '0.72020355', '0.58030558', '0.56769302', '0.3515413', '0.38144902', '0.072177092'] model name: Tersoff_LAMMPS_PlummerTucker_2019_TiAlC__MO_736419017411_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'C', 'C', 'Ti', 'Ti', 'Ti'] representative atom coordinates = [[0.19227475 0. 0.78841337] [0. 0. 0. ] [0.72020355 0. 0.58030558] [0. 0. 0.5 ] [0.56769302 0. 0.3515413 ] [0.38144902 0. 0.07217709]] spacegroup = 12 cell = [[5.3976, 0, 0], [0, 3.1163, 0], [-3.6437852210667, 0, 16.335236642079]] ========================================= Step Time Energy fmax BFGS: 0 13:23:48 -120.893378 1.5679 BFGS: 1 13:23:48 -121.098400 1.5638 BFGS: 2 13:23:48 -121.330222 1.5216 BFGS: 3 13:23:48 -121.471681 1.4624 BFGS: 4 13:23:48 -121.595283 1.3965 BFGS: 5 13:23:48 -121.716934 1.3271 BFGS: 6 13:23:48 -121.839280 1.2552 BFGS: 7 13:23:48 -121.961961 1.2021 BFGS: 8 13:23:48 -122.083810 1.2345 BFGS: 9 13:23:48 -122.203410 1.2367 BFGS: 10 13:23:48 -122.319269 1.2136 BFGS: 11 13:23:48 -122.429909 1.1690 BFGS: 12 13:23:48 -122.533923 1.1055 BFGS: 13 13:23:48 -122.630001 1.0256 BFGS: 14 13:23:48 -122.716948 0.9309 BFGS: 15 13:23:48 -122.793686 0.8227 BFGS: 16 13:23:48 -122.859243 0.7019 BFGS: 17 13:23:48 -122.912741 0.5690 BFGS: 18 13:23:48 -122.953383 0.4237 BFGS: 19 13:23:48 -122.980454 0.2649 BFGS: 20 13:23:48 -122.993368 0.1974 BFGS: 21 13:23:48 -122.995059 0.2124 BFGS: 22 13:23:48 -122.996369 0.2107 BFGS: 23 13:23:48 -122.999924 0.1835 BFGS: 24 13:23:48 -123.003266 0.1782 BFGS: 25 13:23:48 -123.006900 0.1771 BFGS: 26 13:23:48 -123.010148 0.1231 BFGS: 27 13:23:48 -123.013394 0.1159 BFGS: 28 13:23:48 -123.015828 0.1122 BFGS: 29 13:23:48 -123.017096 0.0731 BFGS: 30 13:23:48 -123.017635 0.0399 BFGS: 31 13:23:48 -123.017949 0.0361 BFGS: 32 13:23:48 -123.018193 0.0275 BFGS: 33 13:23:48 -123.018368 0.0232 BFGS: 34 13:23:48 -123.018479 0.0148 BFGS: 35 13:23:48 -123.018535 0.0048 BFGS: 36 13:23:48 -123.018551 0.0020 BFGS: 37 13:23:48 -123.018554 0.0013 BFGS: 38 13:23:48 -123.018554 0.0010 BFGS: 39 13:23:48 -123.018554 0.0009 BFGS: 40 13:23:48 -123.018554 0.0009 BFGS: 41 13:23:48 -123.018554 0.0008 BFGS: 42 13:23:48 -123.018554 0.0008 BFGS: 43 13:23:48 -123.018554 0.0007 BFGS: 44 13:23:48 -123.018555 0.0006 BFGS: 45 13:23:48 -123.018555 0.0005 BFGS: 46 13:23:48 -123.018555 0.0005 BFGS: 47 13:23:48 -123.018555 0.0004 BFGS: 48 13:23:48 -123.018555 0.0004 BFGS: 49 13:23:48 -123.018555 0.0005 BFGS: 50 13:23:48 -123.018555 0.0006 BFGS: 51 13:23:48 -123.018555 0.0005 BFGS: 52 13:23:48 -123.018555 0.0002 BFGS: 53 13:23:48 -123.018555 0.0001 BFGS: 54 13:23:48 -123.018555 0.0001 BFGS: 55 13:23:48 -123.018555 0.0001 BFGS: 56 13:23:48 -123.018555 0.0001 BFGS: 57 13:23:48 -123.018555 0.0001 BFGS: 58 13:23:48 -123.018555 0.0001 BFGS: 59 13:23:48 -123.018555 0.0000 BFGS: 60 13:23:48 -123.018555 0.0000 BFGS: 61 13:23:48 -123.018555 0.0000 BFGS: 62 13:23:48 -123.018555 0.0000 BFGS: 63 13:23:48 -123.018555 0.0000 BFGS: 64 13:23:48 -123.018555 0.0000 BFGS: 65 13:23:48 -123.018555 0.0000 BFGS: 66 13:23:48 -123.018555 0.0000 BFGS: 67 13:23:48 -123.018555 0.0000 BFGS: 68 13:23:48 -123.018555 0.0000 BFGS: 69 13:23:48 -123.018555 0.0000 BFGS: 70 13:23:48 -123.018555 0.0000 BFGS: 71 13:23:48 -123.018555 0.0000 BFGS: 72 13:23:48 -123.018555 0.0000 BFGS: 73 13:23:48 -123.018555 0.0000 BFGS: 74 13:23:48 -123.018555 0.0000 BFGS: 75 13:23:48 -123.018555 0.0000 BFGS: 76 13:23:48 -123.018555 0.0000 BFGS: 77 13:23:48 -123.018555 0.0000 BFGS: 78 13:23:48 -123.018555 0.0000 BFGS: 79 13:23:48 -123.018555 0.0000 BFGS: 80 13:23:48 -123.018555 0.0000 BFGS: 81 13:23:48 -123.018555 0.0000 BFGS: 82 13:23:48 -123.018555 0.0000 BFGS: 83 13:23:48 -123.018555 0.0000 BFGS: 84 13:23:48 -123.018555 0.0000 BFGS: 85 13:23:48 -123.018555 0.0000 BFGS: 86 13:23:48 -123.018555 0.0000 BFGS: 87 13:23:48 -123.018555 0.0000 BFGS: 88 13:23:48 -123.018555 0.0000 BFGS: 89 13:23:48 -123.018555 0.0000 BFGS: 90 13:23:48 -123.018555 0.0000 BFGS: 91 13:23:48 -123.018555 0.0000 BFGS: 92 13:23:48 -123.018555 0.0000 BFGS: 93 13:23:48 -123.018555 0.0000 BFGS: 94 13:23:48 -123.018555 0.0000 BFGS: 95 13:23:48 -123.018555 0.0000 BFGS: 96 13:23:48 -123.018555 0.0000 BFGS: 97 13:23:49 -123.018555 0.0000 BFGS: 98 13:23:49 -123.018555 0.0000 BFGS: 99 13:23:49 -123.018555 0.0000 BFGS: 100 13:23:49 -123.018555 0.0000 BFGS: 101 13:23:49 -123.018555 0.0000 BFGS: 102 13:23:49 -123.018555 0.0000 BFGS: 103 13:23:49 -123.018555 0.0000 BFGS: 104 13:23:49 -123.018555 0.0000 BFGS: 105 13:23:49 -123.018555 0.0000 BFGS: 106 13:23:49 -123.018555 0.0000 BFGS: 107 13:23:49 -123.018555 0.0000 BFGS: 108 13:23:49 -123.018555 0.0000 BFGS: 109 13:23:49 -123.018555 0.0000 BFGS: 110 13:23:49 -123.018555 0.0000 BFGS: 111 13:23:49 -123.018555 0.0000 BFGS: 112 13:23:49 -123.018555 0.0000 BFGS: 113 13:23:49 -123.018555 0.0000 BFGS: 114 13:23:49 -123.018555 0.0000 BFGS: 115 13:23:49 -123.018555 0.0000 BFGS: 116 13:23:49 -123.018555 0.0000 BFGS: 117 13:23:49 -123.018555 0.0000 BFGS: 118 13:23:49 -123.018555 0.0000 BFGS: 119 13:23:49 -123.018555 0.0000 BFGS: 120 13:23:49 -123.018555 0.0000 BFGS: 121 13:23:49 -123.018555 0.0000 BFGS: 122 13:23:49 -123.018555 0.0000 BFGS: 123 13:23:49 -123.018555 0.0000 BFGS: 124 13:23:49 -123.018555 0.0000 BFGS: 125 13:23:49 -123.018555 0.0000 BFGS: 126 13:23:49 -123.018555 0.0000 BFGS: 127 13:23:49 -123.018555 0.0000 BFGS: 128 13:23:49 -123.018555 0.0000 BFGS: 129 13:23:49 -123.018555 0.0000 BFGS: 130 13:23:49 -123.018555 0.0000 BFGS: 131 13:23:49 -123.018555 0.0000 BFGS: 132 13:23:49 -123.018555 0.0000 BFGS: 133 13:23:49 -123.018555 0.0000 BFGS: 134 13:23:49 -123.018555 0.0000 BFGS: 135 13:23:49 -123.018555 0.0000 BFGS: 136 13:23:49 -123.018555 0.0000 BFGS: 137 13:23:49 -123.018555 0.0000 BFGS: 138 13:23:49 -123.018555 0.0000 BFGS: 139 13:23:49 -123.018555 0.0000 BFGS: 140 13:23:49 -123.018555 0.0000 Minimization converged after 140 steps. Maximum force component: 2.184532002340311e-09 eV/Angstrom Maximum stress component: 7.716553658410175e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'C', 'C', 'C', 'C', 'C', 'C', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[1.92959282e-01 1.04355911e-32 7.89438923e-01] [8.07040718e-01 0.00000000e+00 2.10561077e-01] [6.92959282e-01 5.00000000e-01 7.89438923e-01] [3.07040718e-01 5.00000000e-01 2.10561077e-01] [1.00000000e+00 2.31716671e-48 2.17487739e-16] [5.00000000e-01 5.00000000e-01 2.17413416e-16] [7.19149278e-01 2.08711823e-33 5.78723917e-01] [2.80850722e-01 4.17423645e-33 4.21276083e-01] [2.19149278e-01 5.00000000e-01 5.78723917e-01] [7.80850722e-01 5.00000000e-01 4.21276083e-01] [1.00000000e+00 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.64827344e-01 5.21779557e-33 3.47241015e-01] [4.35172656e-01 0.00000000e+00 6.52758985e-01] [6.48273436e-02 5.00000000e-01 3.47241015e-01] [9.35172656e-01 5.00000000e-01 6.52758985e-01] [3.82665286e-01 3.13067734e-33 7.39979284e-02] [6.17334714e-01 2.08711823e-33 9.26002072e-01] [8.82665286e-01 5.00000000e-01 7.39979284e-02] [1.17334714e-01 5.00000000e-01 9.26002072e-01]] cellpar = Cell([[5.114505332491877, 6.272549563763097e-19, 0.006978786661993792], [3.4710075430617803e-19, 2.952863782595424, 9.936842601375628e-18], [-3.431684303097985, 5.210683448041443e-17, 16.128686418809906]]) forces = [[ 2.18453200e-09 2.02787963e-28 -1.70338466e-11] [-2.18453200e-09 -2.02787963e-28 1.70338466e-11] [ 2.18453200e-09 2.02806162e-28 -1.70338466e-11] [-2.18453200e-09 -2.02824360e-28 1.70338466e-11] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 3.38900234e-10 6.86497142e-29 8.78169065e-12] [-3.38900234e-10 -6.86497142e-29 -8.78169065e-12] [ 3.38900234e-10 6.86497142e-29 8.78169065e-12] [-3.38900234e-10 -6.86497142e-29 -8.78169065e-12] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-6.92288346e-10 -6.24721392e-29 5.94505261e-12] [ 6.92288346e-10 6.24721392e-29 -5.94505261e-12] [-6.92288346e-10 -6.24258189e-29 5.94505261e-12] [ 6.92288346e-10 6.24721392e-29 -5.94505261e-12] [-4.26461620e-10 -1.50008099e-28 -3.05913017e-11] [ 4.26461620e-10 1.50008099e-28 3.05913017e-11] [-4.26461620e-10 -1.49989901e-28 -3.05913017e-11] [ 4.26461620e-10 1.50008099e-28 3.05913017e-11]] stress = [-7.71655366e-10 7.69079196e-10 2.88640164e-12 1.00686427e-29 -5.86201510e-11 1.10240583e-28] energy per atom = -6.150927752681407 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B3C5_mC20_12_i_ai_c2i, while relaxed is A2B3C5_hR10_166_c_ac_b2c. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.