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 10:14:02 -129.150605 1.4693 BFGS: 1 10:14:02 -129.322188 1.4624 BFGS: 2 10:14:02 -129.527254 1.4163 BFGS: 3 10:14:02 -129.652600 1.3549 BFGS: 4 10:14:02 -129.764848 1.2876 BFGS: 5 10:14:02 -129.876813 1.2174 BFGS: 6 10:14:02 -129.989926 1.1451 BFGS: 7 10:14:02 -130.103293 1.1817 BFGS: 8 10:14:02 -130.215464 1.2056 BFGS: 9 10:14:02 -130.324862 1.1995 BFGS: 10 10:14:02 -130.429938 1.1686 BFGS: 11 10:14:02 -130.529247 1.1166 BFGS: 12 10:14:02 -130.621483 1.0466 BFGS: 13 10:14:02 -130.705494 0.9608 BFGS: 14 10:14:02 -130.780273 0.8610 BFGS: 15 10:14:02 -130.844934 0.7482 BFGS: 16 10:14:02 -130.898690 0.6231 BFGS: 17 10:14:02 -130.940826 0.4858 BFGS: 18 10:14:02 -130.970670 0.3353 BFGS: 19 10:14:02 -130.987574 0.1685 BFGS: 20 10:14:02 -130.991642 0.1545 BFGS: 21 10:14:02 -130.992513 0.1494 BFGS: 22 10:14:02 -130.995096 0.1095 BFGS: 23 10:14:02 -130.995677 0.0930 BFGS: 24 10:14:02 -130.996533 0.0707 BFGS: 25 10:14:02 -130.997599 0.0768 BFGS: 26 10:14:02 -130.999016 0.0923 BFGS: 27 10:14:02 -131.000042 0.0734 BFGS: 28 10:14:02 -131.000634 0.0481 BFGS: 29 10:14:02 -131.001041 0.0501 BFGS: 30 10:14:02 -131.001483 0.0440 BFGS: 31 10:14:02 -131.001926 0.0441 BFGS: 32 10:14:02 -131.002247 0.0341 BFGS: 33 10:14:03 -131.002389 0.0149 BFGS: 34 10:14:03 -131.002428 0.0033 BFGS: 35 10:14:03 -131.002434 0.0018 BFGS: 36 10:14:03 -131.002435 0.0013 BFGS: 37 10:14:03 -131.002436 0.0013 BFGS: 38 10:14:03 -131.002436 0.0013 BFGS: 39 10:14:03 -131.002437 0.0013 BFGS: 40 10:14:03 -131.002437 0.0013 BFGS: 41 10:14:03 -131.002437 0.0013 BFGS: 42 10:14:03 -131.002438 0.0013 BFGS: 43 10:14:03 -131.002438 0.0013 BFGS: 44 10:14:03 -131.002438 0.0012 BFGS: 45 10:14:03 -131.002439 0.0013 BFGS: 46 10:14:03 -131.002439 0.0013 BFGS: 47 10:14:03 -131.002439 0.0010 BFGS: 48 10:14:03 -131.002439 0.0006 BFGS: 49 10:14:03 -131.002439 0.0003 BFGS: 50 10:14:03 -131.002439 0.0003 BFGS: 51 10:14:03 -131.002439 0.0003 BFGS: 52 10:14:03 -131.002439 0.0003 BFGS: 53 10:14:03 -131.002439 0.0003 BFGS: 54 10:14:03 -131.002439 0.0004 BFGS: 55 10:14:03 -131.002439 0.0003 BFGS: 56 10:14:03 -131.002440 0.0001 BFGS: 57 10:14:03 -131.002440 0.0000 BFGS: 58 10:14:03 -131.002440 0.0000 BFGS: 59 10:14:03 -131.002440 0.0000 BFGS: 60 10:14:03 -131.002440 0.0000 BFGS: 61 10:14:03 -131.002440 0.0000 BFGS: 62 10:14:03 -131.002440 0.0000 BFGS: 63 10:14:03 -131.002440 0.0000 BFGS: 64 10:14:03 -131.002440 0.0000 BFGS: 65 10:14:03 -131.002440 0.0000 BFGS: 66 10:14:03 -131.002440 0.0000 BFGS: 67 10:14:03 -131.002440 0.0000 BFGS: 68 10:14:03 -131.002440 0.0000 BFGS: 69 10:14:03 -131.002440 0.0000 BFGS: 70 10:14:03 -131.002440 0.0000 BFGS: 71 10:14:03 -131.002440 0.0000 BFGS: 72 10:14:03 -131.002440 0.0000 BFGS: 73 10:14:03 -131.002440 0.0000 BFGS: 74 10:14:03 -131.002440 0.0000 BFGS: 75 10:14:03 -131.002440 0.0000 BFGS: 76 10:14:03 -131.002440 0.0000 BFGS: 77 10:14:03 -131.002440 0.0000 BFGS: 78 10:14:03 -131.002440 0.0000 BFGS: 79 10:14:03 -131.002440 0.0000 BFGS: 80 10:14:03 -131.002440 0.0000 BFGS: 81 10:14:03 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345 10:14:04 -131.002440 0.0000 BFGS: 346 10:14:04 -131.002440 0.0000 BFGS: 347 10:14:04 -131.002440 0.0000 BFGS: 348 10:14:04 -131.002440 0.0000 BFGS: 349 10:14:04 -131.002440 0.0000 BFGS: 350 10:14:04 -131.002440 0.0000 BFGS: 351 10:14:04 -131.002440 0.0000 BFGS: 352 10:14:04 -131.002440 0.0000 BFGS: 353 10:14:04 -131.002440 0.0000 BFGS: 354 10:14:04 -131.002440 0.0000 BFGS: 355 10:14:04 -131.002440 0.0000 BFGS: 356 10:14:04 -131.002440 0.0000 BFGS: 357 10:14:04 -131.002440 0.0000 BFGS: 358 10:14:04 -131.002440 0.0000 BFGS: 359 10:14:04 -131.002440 0.0000 BFGS: 360 10:14:04 -131.002440 0.0000 BFGS: 361 10:14:04 -131.002440 0.0000 BFGS: 362 10:14:04 -131.002440 0.0000 BFGS: 363 10:14:04 -131.002440 0.0000 BFGS: 364 10:14:04 -131.002440 0.0000 BFGS: 365 10:14:04 -131.002440 0.0000 BFGS: 366 10:14:04 -131.002440 0.0000 BFGS: 367 10:14:04 -131.002440 0.0000 BFGS: 368 10:14:04 -131.002440 0.0000 BFGS: 369 10:14:04 -131.002440 0.0000 BFGS: 370 10:14:04 -131.002440 0.0000 BFGS: 371 10:14:04 -131.002440 0.0000 BFGS: 372 10:14:04 -131.002440 0.0000 BFGS: 373 10:14:04 -131.002440 0.0000 BFGS: 374 10:14:04 -131.002440 0.0000 BFGS: 375 10:14:04 -131.002440 0.0000 BFGS: 376 10:14:04 -131.002440 0.0000 BFGS: 377 10:14:04 -131.002440 0.0000 BFGS: 378 10:14:04 -131.002440 0.0000 Minimization converged after 378 steps. Maximum force component: 9.97581529535441e-10 eV/Angstrom Maximum stress component: 7.670730547757479e-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 0.00000000e+00 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 2.17697845e-16] [7.19288271e-01 0.00000000e+00 5.78932406e-01] [2.80711729e-01 0.00000000e+00 4.21067594e-01] [2.19288271e-01 5.00000000e-01 5.78932406e-01] [7.80711729e-01 5.00000000e-01 4.21067594e-01] [1.00000000e+00 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.64965396e-01 0.00000000e+00 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 1.35174308e-32 9.26308816e-01] [8.82460789e-01 5.00000000e-01 7.36911840e-02] [1.17539211e-01 5.00000000e-01 9.26308816e-01]] cellpar = Cell([[5.132983716536999, -1.1070958651316575e-19, 0.007031067538708748], [-5.533863500168854e-20, 2.9635323078354125, -3.642429969670003e-18], [-3.444015763661771, -1.912707752103202e-17, 16.07569874428101]]) forces = [[-9.97581530e-10 7.43203428e-29 -4.55880294e-11] [ 9.97581530e-10 -7.43020786e-29 4.55880294e-11] [-9.97581530e-10 7.43226258e-29 -4.55880294e-11] [ 9.97581530e-10 -7.43020786e-29 4.55880294e-11] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.46194357e-10 -4.19091180e-28 3.55082790e-10] [ 2.46194357e-10 4.19018123e-28 -3.55082790e-10] [-2.46194357e-10 -4.19091180e-28 3.55082790e-10] [ 2.46194357e-10 4.19091180e-28 -3.55082790e-10] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 6.71074053e-10 -5.68344179e-28 4.64764755e-10] [-6.71074053e-10 5.68344179e-28 -4.64764755e-10] [ 6.71074053e-10 -5.68344179e-28 4.64764755e-10] [-6.71074053e-10 5.68344179e-28 -4.64764755e-10] [ 6.45392068e-10 2.41561262e-29 -3.10032707e-11] [-6.45392068e-10 -2.41561262e-29 3.10032707e-11] [ 6.45392068e-10 2.41561262e-29 -3.10032707e-11] [-6.45392068e-10 -2.41561262e-29 3.10032707e-11]] stress = [ 7.67073055e-10 -7.44112553e-10 1.23557756e-11 6.77124530e-31 2.19284516e-11 1.78455464e-29] 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.