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 11:09:41 -120.893378 1.5679 BFGS: 1 11:09:41 -121.098400 1.5638 BFGS: 2 11:09:41 -121.330222 1.5216 BFGS: 3 11:09:41 -121.471681 1.4624 BFGS: 4 11:09:41 -121.595283 1.3965 BFGS: 5 11:09:41 -121.716934 1.3271 BFGS: 6 11:09:41 -121.839280 1.2552 BFGS: 7 11:09:41 -121.961961 1.2021 BFGS: 8 11:09:41 -122.083810 1.2345 BFGS: 9 11:09:41 -122.203410 1.2367 BFGS: 10 11:09:42 -122.319269 1.2136 BFGS: 11 11:09:42 -122.429909 1.1690 BFGS: 12 11:09:42 -122.533923 1.1055 BFGS: 13 11:09:42 -122.630001 1.0256 BFGS: 14 11:09:42 -122.716948 0.9309 BFGS: 15 11:09:42 -122.793686 0.8227 BFGS: 16 11:09:42 -122.859243 0.7019 BFGS: 17 11:09:42 -122.912741 0.5690 BFGS: 18 11:09:42 -122.953383 0.4237 BFGS: 19 11:09:43 -122.980454 0.2649 BFGS: 20 11:09:43 -122.993368 0.1974 BFGS: 21 11:09:43 -122.995059 0.2124 BFGS: 22 11:09:43 -122.996369 0.2107 BFGS: 23 11:09:43 -122.999924 0.1835 BFGS: 24 11:09:43 -123.003266 0.1782 BFGS: 25 11:09:43 -123.006900 0.1771 BFGS: 26 11:09:43 -123.010148 0.1231 BFGS: 27 11:09:43 -123.013394 0.1159 BFGS: 28 11:09:43 -123.015828 0.1122 BFGS: 29 11:09:44 -123.017096 0.0731 BFGS: 30 11:09:44 -123.017635 0.0399 BFGS: 31 11:09:44 -123.017949 0.0361 BFGS: 32 11:09:44 -123.018193 0.0275 BFGS: 33 11:09:44 -123.018368 0.0232 BFGS: 34 11:09:44 -123.018479 0.0148 BFGS: 35 11:09:44 -123.018535 0.0048 BFGS: 36 11:09:44 -123.018551 0.0020 BFGS: 37 11:09:44 -123.018554 0.0013 BFGS: 38 11:09:44 -123.018554 0.0010 BFGS: 39 11:09:44 -123.018554 0.0009 BFGS: 40 11:09:45 -123.018554 0.0009 BFGS: 41 11:09:45 -123.018554 0.0008 BFGS: 42 11:09:45 -123.018554 0.0008 BFGS: 43 11:09:45 -123.018554 0.0007 BFGS: 44 11:09:45 -123.018555 0.0006 BFGS: 45 11:09:46 -123.018555 0.0005 BFGS: 46 11:09:46 -123.018555 0.0005 BFGS: 47 11:09:46 -123.018555 0.0004 BFGS: 48 11:09:46 -123.018555 0.0004 BFGS: 49 11:09:46 -123.018555 0.0005 BFGS: 50 11:09:46 -123.018555 0.0006 BFGS: 51 11:09:46 -123.018555 0.0005 BFGS: 52 11:09:47 -123.018555 0.0002 BFGS: 53 11:09:47 -123.018555 0.0001 BFGS: 54 11:09:47 -123.018555 0.0001 BFGS: 55 11:09:47 -123.018555 0.0001 BFGS: 56 11:09:47 -123.018555 0.0001 BFGS: 57 11:09:47 -123.018555 0.0001 BFGS: 58 11:09:47 -123.018555 0.0001 BFGS: 59 11:09:47 -123.018555 0.0000 BFGS: 60 11:09:47 -123.018555 0.0000 BFGS: 61 11:09:47 -123.018555 0.0000 BFGS: 62 11:09:47 -123.018555 0.0000 BFGS: 63 11:09:47 -123.018555 0.0000 BFGS: 64 11:09:47 -123.018555 0.0000 BFGS: 65 11:09:47 -123.018555 0.0000 BFGS: 66 11:09:47 -123.018555 0.0000 BFGS: 67 11:09:47 -123.018555 0.0000 BFGS: 68 11:09:48 -123.018555 0.0000 BFGS: 69 11:09:48 -123.018555 0.0000 BFGS: 70 11:09:48 -123.018555 0.0000 BFGS: 71 11:09:48 -123.018555 0.0000 BFGS: 72 11:09:48 -123.018555 0.0000 BFGS: 73 11:09:48 -123.018555 0.0000 BFGS: 74 11:09:48 -123.018555 0.0000 BFGS: 75 11:09:48 -123.018555 0.0000 BFGS: 76 11:09:48 -123.018555 0.0000 BFGS: 77 11:09:48 -123.018555 0.0000 BFGS: 78 11:09:49 -123.018555 0.0000 BFGS: 79 11:09:49 -123.018555 0.0000 BFGS: 80 11:09:49 -123.018555 0.0000 BFGS: 81 11:09:49 -123.018555 0.0000 BFGS: 82 11:09:50 -123.018555 0.0000 BFGS: 83 11:09:50 -123.018555 0.0000 BFGS: 84 11:09:50 -123.018555 0.0000 BFGS: 85 11:09:50 -123.018555 0.0000 BFGS: 86 11:09:50 -123.018555 0.0000 BFGS: 87 11:09:50 -123.018555 0.0000 BFGS: 88 11:09:50 -123.018555 0.0000 BFGS: 89 11:09:51 -123.018555 0.0000 BFGS: 90 11:09:51 -123.018555 0.0000 BFGS: 91 11:09:51 -123.018555 0.0000 BFGS: 92 11:09:51 -123.018555 0.0000 BFGS: 93 11:09:51 -123.018555 0.0000 BFGS: 94 11:09:51 -123.018555 0.0000 BFGS: 95 11:09:51 -123.018555 0.0000 BFGS: 96 11:09:51 -123.018555 0.0000 BFGS: 97 11:09:51 -123.018555 0.0000 BFGS: 98 11:09:51 -123.018555 0.0000 BFGS: 99 11:09:51 -123.018555 0.0000 BFGS: 100 11:09:51 -123.018555 0.0000 BFGS: 101 11:09:51 -123.018555 0.0000 BFGS: 102 11:09:51 -123.018555 0.0000 BFGS: 103 11:09:52 -123.018555 0.0000 BFGS: 104 11:09:52 -123.018555 0.0000 BFGS: 105 11:09:52 -123.018555 0.0000 BFGS: 106 11:09:52 -123.018555 0.0000 BFGS: 107 11:09:52 -123.018555 0.0000 BFGS: 108 11:09:52 -123.018555 0.0000 BFGS: 109 11:09:52 -123.018555 0.0000 BFGS: 110 11:09:52 -123.018555 0.0000 BFGS: 111 11:09:52 -123.018555 0.0000 BFGS: 112 11:09:52 -123.018555 0.0000 BFGS: 113 11:09:52 -123.018555 0.0000 BFGS: 114 11:09:53 -123.018555 0.0000 BFGS: 115 11:09:53 -123.018555 0.0000 BFGS: 116 11:09:53 -123.018555 0.0000 BFGS: 117 11:09:53 -123.018555 0.0000 BFGS: 118 11:09:53 -123.018555 0.0000 BFGS: 119 11:09:53 -123.018555 0.0000 BFGS: 120 11:09:53 -123.018555 0.0000 BFGS: 121 11:09:53 -123.018555 0.0000 BFGS: 122 11:09:53 -123.018555 0.0000 BFGS: 123 11:09:53 -123.018555 0.0000 BFGS: 124 11:09:53 -123.018555 0.0000 BFGS: 125 11:09:53 -123.018555 0.0000 BFGS: 126 11:09:53 -123.018555 0.0000 BFGS: 127 11:09:53 -123.018555 0.0000 BFGS: 128 11:09:54 -123.018555 0.0000 BFGS: 129 11:09:54 -123.018555 0.0000 BFGS: 130 11:09:54 -123.018555 0.0000 BFGS: 131 11:09:54 -123.018555 0.0000 BFGS: 132 11:09:54 -123.018555 0.0000 BFGS: 133 11:09:54 -123.018555 0.0000 BFGS: 134 11:09:54 -123.018555 0.0000 BFGS: 135 11:09:54 -123.018555 0.0000 BFGS: 136 11:09:54 -123.018555 0.0000 BFGS: 137 11:09:54 -123.018555 0.0000 BFGS: 138 11:09:54 -123.018555 0.0000 BFGS: 139 11:09:54 -123.018555 0.0000 BFGS: 140 11:09:54 -123.018555 0.0000 Minimization converged after 140 steps. Maximum force component: 2.1845365516526284e-09 eV/Angstrom Maximum stress component: 7.716581211993291e-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 2.50454187e-32 7.89438923e-01] [8.07040718e-01 6.00046490e-33 2.10561077e-01] [6.92959282e-01 5.00000000e-01 7.89438923e-01] [3.07040718e-01 5.00000000e-01 2.10561077e-01] [1.00000000e+00 1.85373337e-48 2.17487739e-16] [5.00000000e-01 5.00000000e-01 2.17574702e-16] [7.19149278e-01 1.66969458e-32 5.78723917e-01] [2.80850722e-01 9.39203202e-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 2.08711823e-33 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.64827344e-01 7.30491379e-33 3.47241015e-01] [4.35172656e-01 8.34847291e-33 6.52758985e-01] [6.48273436e-02 5.00000000e-01 3.47241015e-01] [9.35172656e-01 5.00000000e-01 6.52758985e-01] [3.82665286e-01 2.60889778e-34 7.39979284e-02] [6.17334714e-01 2.50454187e-32 9.26002072e-01] [8.82665286e-01 5.00000000e-01 7.39979284e-02] [1.17334714e-01 5.00000000e-01 9.26002072e-01]] cellpar = Cell([[5.114505332491872, 2.192304887848853e-19, 0.006978786661942631], [1.1302652680572584e-19, 2.952863782595428, 5.910687443018558e-18], [-3.4316843030978093, 3.079065773026345e-17, 16.128686418809924]]) forces = [[ 2.18453655e-09 5.52411068e-29 -1.70428353e-11] [-2.18453655e-09 -5.52047099e-29 1.70428353e-11] [ 2.18453655e-09 5.52411068e-29 -1.70428353e-11] [-2.18453655e-09 -5.52047099e-29 1.70428353e-11] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 3.38907603e-10 3.05193041e-29 8.80203549e-12] [-3.38907603e-10 -3.05193041e-29 -8.80203549e-12] [ 3.38907603e-10 3.05193041e-29 8.80203549e-12] [-3.38907603e-10 -3.04465104e-29 -8.80203549e-12] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-6.92281722e-10 -1.64852339e-29 5.93317713e-12] [ 6.92281722e-10 1.64852339e-29 -5.93317713e-12] [-6.92281722e-10 -1.64852339e-29 5.93317713e-12] [ 6.92281722e-10 1.64852339e-29 -5.93317713e-12] [-4.26456924e-10 -7.56613757e-29 -3.05051298e-11] [ 4.26456924e-10 7.56613757e-29 3.05051298e-11] [-4.26456924e-10 -7.56613757e-29 -3.05051298e-11] [ 4.26456924e-10 7.56613757e-29 3.05051298e-11]] stress = [-7.71658121e-10 7.69080409e-10 2.88180861e-12 3.27847342e-30 -5.86190173e-11 3.58978283e-29] energy per atom = -6.150927752681405 =============================================== 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.