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_PlummerRathodSrivastava_2021_TiAlC__MO_992900971352_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 13:23:47 -129.150605 1.4693 BFGS: 1 13:23:47 -129.322188 1.4624 BFGS: 2 13:23:47 -129.527254 1.4163 BFGS: 3 13:23:47 -129.652600 1.3549 BFGS: 4 13:23:47 -129.764848 1.2876 BFGS: 5 13:23:47 -129.876813 1.2174 BFGS: 6 13:23:47 -129.989926 1.1451 BFGS: 7 13:23:47 -130.103293 1.1817 BFGS: 8 13:23:47 -130.215464 1.2056 BFGS: 9 13:23:47 -130.324862 1.1995 BFGS: 10 13:23:47 -130.429938 1.1686 BFGS: 11 13:23:47 -130.529247 1.1166 BFGS: 12 13:23:47 -130.621483 1.0466 BFGS: 13 13:23:47 -130.705494 0.9608 BFGS: 14 13:23:47 -130.780273 0.8610 BFGS: 15 13:23:47 -130.844934 0.7482 BFGS: 16 13:23:47 -130.898690 0.6231 BFGS: 17 13:23:47 -130.940826 0.4858 BFGS: 18 13:23:47 -130.970670 0.3353 BFGS: 19 13:23:47 -130.987574 0.1685 BFGS: 20 13:23:47 -130.991642 0.1545 BFGS: 21 13:23:47 -130.992513 0.1494 BFGS: 22 13:23:47 -130.995096 0.1095 BFGS: 23 13:23:47 -130.995677 0.0930 BFGS: 24 13:23:47 -130.996533 0.0707 BFGS: 25 13:23:47 -130.997599 0.0768 BFGS: 26 13:23:47 -130.999016 0.0923 BFGS: 27 13:23:47 -131.000042 0.0734 BFGS: 28 13:23:47 -131.000634 0.0481 BFGS: 29 13:23:47 -131.001041 0.0501 BFGS: 30 13:23:47 -131.001483 0.0440 BFGS: 31 13:23:47 -131.001926 0.0441 BFGS: 32 13:23:47 -131.002247 0.0341 BFGS: 33 13:23:47 -131.002389 0.0149 BFGS: 34 13:23:47 -131.002428 0.0033 BFGS: 35 13:23:47 -131.002434 0.0018 BFGS: 36 13:23:47 -131.002435 0.0013 BFGS: 37 13:23:47 -131.002436 0.0013 BFGS: 38 13:23:47 -131.002436 0.0013 BFGS: 39 13:23:47 -131.002437 0.0013 BFGS: 40 13:23:47 -131.002437 0.0013 BFGS: 41 13:23:47 -131.002437 0.0013 BFGS: 42 13:23:47 -131.002438 0.0013 BFGS: 43 13:23:47 -131.002438 0.0013 BFGS: 44 13:23:47 -131.002438 0.0012 BFGS: 45 13:23:47 -131.002439 0.0013 BFGS: 46 13:23:47 -131.002439 0.0013 BFGS: 47 13:23:47 -131.002439 0.0010 BFGS: 48 13:23:47 -131.002439 0.0006 BFGS: 49 13:23:47 -131.002439 0.0003 BFGS: 50 13:23:47 -131.002439 0.0003 BFGS: 51 13:23:47 -131.002439 0.0003 BFGS: 52 13:23:47 -131.002439 0.0003 BFGS: 53 13:23:47 -131.002439 0.0003 BFGS: 54 13:23:47 -131.002439 0.0004 BFGS: 55 13:23:47 -131.002439 0.0003 BFGS: 56 13:23:47 -131.002440 0.0001 BFGS: 57 13:23:47 -131.002440 0.0000 BFGS: 58 13:23:47 -131.002440 0.0000 BFGS: 59 13:23:47 -131.002440 0.0000 BFGS: 60 13:23:47 -131.002440 0.0000 BFGS: 61 13:23:47 -131.002440 0.0000 BFGS: 62 13:23:47 -131.002440 0.0000 BFGS: 63 13:23:47 -131.002440 0.0000 BFGS: 64 13:23:47 -131.002440 0.0000 BFGS: 65 13:23:47 -131.002440 0.0000 BFGS: 66 13:23:47 -131.002440 0.0000 BFGS: 67 13:23:47 -131.002440 0.0000 BFGS: 68 13:23:47 -131.002440 0.0000 BFGS: 69 13:23:47 -131.002440 0.0000 BFGS: 70 13:23:47 -131.002440 0.0000 BFGS: 71 13:23:47 -131.002440 0.0000 BFGS: 72 13:23:47 -131.002440 0.0000 BFGS: 73 13:23:47 -131.002440 0.0000 BFGS: 74 13:23:47 -131.002440 0.0000 BFGS: 75 13:23:47 -131.002440 0.0000 BFGS: 76 13:23:47 -131.002440 0.0000 BFGS: 77 13:23:47 -131.002440 0.0000 BFGS: 78 13:23:47 -131.002440 0.0000 BFGS: 79 13:23:47 -131.002440 0.0000 BFGS: 80 13:23:47 -131.002440 0.0000 BFGS: 81 13:23:47 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13:23:48 -131.002440 0.0000 BFGS: 109 13:23:48 -131.002440 0.0000 BFGS: 110 13:23:48 -131.002440 0.0000 BFGS: 111 13:23:48 -131.002440 0.0000 BFGS: 112 13:23:48 -131.002440 0.0000 BFGS: 113 13:23:48 -131.002440 0.0000 BFGS: 114 13:23:48 -131.002440 0.0000 BFGS: 115 13:23:48 -131.002440 0.0000 BFGS: 116 13:23:48 -131.002440 0.0000 BFGS: 117 13:23:48 -131.002440 0.0000 BFGS: 118 13:23:48 -131.002440 0.0000 BFGS: 119 13:23:48 -131.002440 0.0000 BFGS: 120 13:23:48 -131.002440 0.0000 BFGS: 121 13:23:48 -131.002440 0.0000 BFGS: 122 13:23:48 -131.002440 0.0000 BFGS: 123 13:23:48 -131.002440 0.0000 BFGS: 124 13:23:48 -131.002440 0.0000 BFGS: 125 13:23:48 -131.002440 0.0000 BFGS: 126 13:23:48 -131.002440 0.0000 BFGS: 127 13:23:48 -131.002440 0.0000 BFGS: 128 13:23:48 -131.002440 0.0000 BFGS: 129 13:23:48 -131.002440 0.0000 BFGS: 130 13:23:48 -131.002440 0.0000 BFGS: 131 13:23:48 -131.002440 0.0000 BFGS: 132 13:23:48 -131.002440 0.0000 BFGS: 133 13:23:48 -131.002440 0.0000 BFGS: 134 13:23:48 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0.0000 BFGS: 161 13:23:49 -131.002440 0.0000 BFGS: 162 13:23:50 -131.002440 0.0000 BFGS: 163 13:23:50 -131.002440 0.0000 BFGS: 164 13:23:50 -131.002440 0.0000 BFGS: 165 13:23:50 -131.002440 0.0000 BFGS: 166 13:23:50 -131.002440 0.0000 BFGS: 167 13:23:50 -131.002440 0.0000 BFGS: 168 13:23:50 -131.002440 0.0000 BFGS: 169 13:23:50 -131.002440 0.0000 BFGS: 170 13:23:50 -131.002440 0.0000 BFGS: 171 13:23:50 -131.002440 0.0000 BFGS: 172 13:23:50 -131.002440 0.0000 BFGS: 173 13:23:50 -131.002440 0.0000 BFGS: 174 13:23:50 -131.002440 0.0000 BFGS: 175 13:23:50 -131.002440 0.0000 BFGS: 176 13:23:50 -131.002440 0.0000 BFGS: 177 13:23:50 -131.002440 0.0000 BFGS: 178 13:23:50 -131.002440 0.0000 BFGS: 179 13:23:50 -131.002440 0.0000 BFGS: 180 13:23:50 -131.002440 0.0000 BFGS: 181 13:23:50 -131.002440 0.0000 BFGS: 182 13:23:50 -131.002440 0.0000 BFGS: 183 13:23:50 -131.002440 0.0000 BFGS: 184 13:23:50 -131.002440 0.0000 BFGS: 185 13:23:50 -131.002440 0.0000 BFGS: 186 13:23:51 -131.002440 0.0000 BFGS: 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345 13:23:56 -131.002440 0.0000 BFGS: 346 13:23:56 -131.002440 0.0000 BFGS: 347 13:23:56 -131.002440 0.0000 BFGS: 348 13:23:56 -131.002440 0.0000 BFGS: 349 13:23:56 -131.002440 0.0000 BFGS: 350 13:23:56 -131.002440 0.0000 BFGS: 351 13:23:56 -131.002440 0.0000 BFGS: 352 13:23:56 -131.002440 0.0000 BFGS: 353 13:23:56 -131.002440 0.0000 BFGS: 354 13:23:56 -131.002440 0.0000 BFGS: 355 13:23:56 -131.002440 0.0000 BFGS: 356 13:23:57 -131.002440 0.0000 BFGS: 357 13:23:57 -131.002440 0.0000 BFGS: 358 13:23:57 -131.002440 0.0000 BFGS: 359 13:23:57 -131.002440 0.0000 BFGS: 360 13:23:57 -131.002440 0.0000 BFGS: 361 13:23:57 -131.002440 0.0000 BFGS: 362 13:23:57 -131.002440 0.0000 BFGS: 363 13:23:57 -131.002440 0.0000 BFGS: 364 13:23:57 -131.002440 0.0000 BFGS: 365 13:23:57 -131.002440 0.0000 BFGS: 366 13:23:57 -131.002440 0.0000 BFGS: 367 13:23:57 -131.002440 0.0000 BFGS: 368 13:23:57 -131.002440 0.0000 BFGS: 369 13:23:57 -131.002440 0.0000 BFGS: 370 13:23:57 -131.002440 0.0000 BFGS: 371 13:23:57 -131.002440 0.0000 BFGS: 372 13:23:57 -131.002440 0.0000 BFGS: 373 13:23:57 -131.002440 0.0000 BFGS: 374 13:23:57 -131.002440 0.0000 BFGS: 375 13:23:57 -131.002440 0.0000 BFGS: 376 13:23:57 -131.002440 0.0000 BFGS: 377 13:23:57 -131.002440 0.0000 BFGS: 378 13:23:57 -131.002440 0.0000 Minimization converged after 378 steps. Maximum force component: 9.975839173823055e-10 eV/Angstrom Maximum stress component: 7.670745797856602e-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 = [[1.92915000e-01 0.00000000e+00 7.89372499e-01] [8.07085000e-01 4.15920947e-33 2.10627501e-01] [6.92915000e-01 5.00000000e-01 7.89372499e-01] [3.07085000e-01 5.00000000e-01 2.10627501e-01] [1.00000000e+00 0.00000000e+00 2.17487739e-16] [5.00000000e-01 5.00000000e-01 2.17401180e-16] [7.19288271e-01 0.00000000e+00 5.78932406e-01] [2.80711729e-01 6.23881421e-33 4.21067594e-01] [2.19288271e-01 5.00000000e-01 5.78932406e-01] [7.80711729e-01 5.00000000e-01 4.21067594e-01] [4.75842276e-16 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.64965396e-01 1.03980237e-33 3.47448095e-01] [4.35034604e-01 0.00000000e+00 6.52551905e-01] [6.49653964e-02 5.00000000e-01 3.47448095e-01] [9.35034604e-01 5.00000000e-01 6.52551905e-01] [3.82460789e-01 0.00000000e+00 7.36911840e-02] [6.17539211e-01 0.00000000e+00 9.26308816e-01] [8.82460789e-01 5.00000000e-01 7.36911840e-02] [1.17539211e-01 5.00000000e-01 9.26308816e-01]] cellpar = Cell([[5.132983716537003, 1.1549471412775406e-18, 0.0070310675386302465], [6.303893813229211e-19, 2.9635323078354103, 1.0055958190094034e-17], [-3.4440157636615405, 5.3625836667335836e-17, 16.075698744281066]]) forces = [[-9.97583917e-10 -3.74064431e-28 -4.55878981e-11] [ 9.97583917e-10 3.74064431e-28 4.55878981e-11] [-9.97583917e-10 -3.74064431e-28 -4.55878981e-11] [ 9.97583917e-10 3.74064431e-28 4.55878981e-11] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.46220988e-10 1.14693859e-27 3.55064408e-10] [ 2.46220988e-10 -1.14693859e-27 -3.55064408e-10] [-2.46220988e-10 1.14693859e-27 3.55064408e-10] [ 2.46220988e-10 -1.14693859e-27 -3.55064408e-10] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 6.71061994e-10 1.72011075e-27 4.64737704e-10] [-6.71061994e-10 -1.72011075e-27 -4.64737704e-10] [ 6.71061994e-10 1.72011075e-27 4.64737704e-10] [-6.71061994e-10 -1.72011075e-27 -4.64737704e-10] [ 6.45416715e-10 3.72121594e-29 -3.10427417e-11] [-6.45416715e-10 -3.72121594e-29 3.10427417e-11] [ 6.45416715e-10 3.72121594e-29 -3.10427417e-11] [-6.45416715e-10 -3.72121594e-29 3.10427417e-11]] stress = [ 7.67074580e-10 -7.44113594e-10 1.23577653e-11 1.23562065e-26 2.19280050e-11 2.17356374e-26] energy per atom = -6.550121975268271 =============================================== 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.