element(s): ['Si', 'Ti'] AFLOW prototype label: A2B_oF24_70_e_a Parameter names: ['a', 'b/a', 'c/a', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.3747', '0.58077304', '1.0323594', '0.46501082'] model name: Tersoff_LAMMPS_PlummerTucker_2019_TiSiC__MO_751442731010_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Ti'] representative atom coordinates = [[0.65998918 0. 0. ] [0. 0. 0. ]] spacegroup = 70 cell = [[8.3747, 0, 0], [0, 4.8638, 0], [0, 0, 8.6457]] ========================================= Step Time Energy fmax BFGS: 0 16:54:25 -137.729596 2.4240 BFGS: 1 16:54:26 -138.463366 2.3394 BFGS: 2 16:54:26 -139.145102 2.2184 BFGS: 3 16:54:26 -139.568903 2.1036 BFGS: 4 16:54:26 -139.836836 2.0080 BFGS: 5 16:54:26 -140.012352 1.9163 BFGS: 6 16:54:26 -140.136429 1.8284 BFGS: 7 16:54:26 -140.233875 1.7442 BFGS: 8 16:54:26 -140.318582 1.6632 BFGS: 9 16:54:26 -140.397681 1.5850 BFGS: 10 16:54:27 -140.474582 1.5094 BFGS: 11 16:54:27 -140.550807 1.4360 BFGS: 12 16:54:27 -140.626956 1.3648 BFGS: 13 16:54:27 -140.703170 1.2957 BFGS: 14 16:54:27 -140.779352 1.2285 BFGS: 15 16:54:27 -140.855279 1.1633 BFGS: 16 16:54:27 -140.930655 1.0999 BFGS: 17 16:54:27 -141.005144 1.0384 BFGS: 18 16:54:27 -141.078389 0.9787 BFGS: 19 16:54:28 -141.150030 0.9207 BFGS: 20 16:54:29 -141.219706 0.8633 BFGS: 21 16:54:29 -141.287052 0.8052 BFGS: 22 16:54:29 -141.351812 0.7489 BFGS: 23 16:54:29 -141.413688 0.6942 BFGS: 24 16:54:29 -141.472419 0.6413 BFGS: 25 16:54:29 -141.527776 0.5900 BFGS: 26 16:54:30 -141.579575 0.5403 BFGS: 27 16:54:30 -141.627665 0.4923 BFGS: 28 16:54:30 -141.671938 0.4460 BFGS: 29 16:54:30 -141.712322 0.4012 BFGS: 30 16:54:30 -141.748784 0.3581 BFGS: 31 16:54:31 -141.781327 0.3394 BFGS: 32 16:54:31 -141.809989 0.3512 BFGS: 33 16:54:32 -141.834849 0.3612 BFGS: 34 16:54:32 -141.856027 0.3692 BFGS: 35 16:54:33 -141.873688 0.3751 BFGS: 36 16:54:33 -141.888058 0.3787 BFGS: 37 16:54:33 -141.899441 0.3796 BFGS: 38 16:54:34 -141.908261 0.3773 BFGS: 39 16:54:34 -141.915132 0.3711 BFGS: 40 16:54:34 -141.920974 0.3596 BFGS: 41 16:54:34 -141.927045 0.3412 BFGS: 42 16:54:35 -141.934629 0.3142 BFGS: 43 16:54:35 -141.944638 0.3495 BFGS: 44 16:54:35 -141.956964 0.3792 BFGS: 45 16:54:35 -141.970061 0.3999 BFGS: 46 16:54:36 -141.983738 0.4127 BFGS: 47 16:54:36 -141.997685 0.4183 BFGS: 48 16:54:36 -142.011536 0.4173 BFGS: 49 16:54:37 -142.024901 0.4098 BFGS: 50 16:54:37 -142.037394 0.3962 BFGS: 51 16:54:37 -142.048661 0.3764 BFGS: 52 16:54:37 -142.058434 0.3503 BFGS: 53 16:54:37 -142.066136 0.3197 BFGS: 54 16:54:38 -142.072195 0.2864 BFGS: 55 16:54:38 -142.077685 0.2682 BFGS: 56 16:54:38 -142.083498 0.2740 BFGS: 57 16:54:38 -142.090126 0.2698 BFGS: 58 16:54:39 -142.097683 0.2583 BFGS: 59 16:54:39 -142.106042 0.2424 BFGS: 60 16:54:39 -142.114965 0.2411 BFGS: 61 16:54:40 -142.123708 0.2369 BFGS: 62 16:54:40 -142.131662 0.2309 BFGS: 63 16:54:40 -142.139021 0.2236 BFGS: 64 16:54:40 -142.145892 0.2152 BFGS: 65 16:54:41 -142.152329 0.2053 BFGS: 66 16:54:41 -142.158355 0.1938 BFGS: 67 16:54:41 -142.163967 0.1801 BFGS: 68 16:54:41 -142.169149 0.1639 BFGS: 69 16:54:42 -142.173874 0.1446 BFGS: 70 16:54:42 -142.178117 0.1216 BFGS: 71 16:54:42 -142.181855 0.0944 BFGS: 72 16:54:42 -142.185067 0.0623 BFGS: 73 16:54:42 -142.187684 0.0377 BFGS: 74 16:54:42 -142.189096 0.0306 BFGS: 75 16:54:43 -142.189496 0.0246 BFGS: 76 16:54:43 -142.189678 0.0143 BFGS: 77 16:54:43 -142.189726 0.0058 BFGS: 78 16:54:44 -142.189744 0.0019 BFGS: 79 16:54:44 -142.189748 0.0011 BFGS: 80 16:54:44 -142.189748 0.0005 BFGS: 81 16:54:44 -142.189749 0.0002 BFGS: 82 16:54:45 -142.189749 0.0001 BFGS: 83 16:54:45 -142.189749 0.0000 BFGS: 84 16:54:45 -142.189749 0.0000 BFGS: 85 16:54:46 -142.189749 0.0000 BFGS: 86 16:54:46 -142.189749 0.0000 Minimization converged after 86 steps. Maximum force component: 5.49046202166087e-10 eV/Angstrom Maximum stress component: 2.715092782997564e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[6.69209405e-01 6.54966644e-33 1.75679800e-33] [3.30790595e-01 3.07998328e-33 1.08257570e-32] [5.80790595e-01 2.50000000e-01 2.50000000e-01] [9.19209405e-01 2.50000000e-01 2.50000000e-01] [6.69209405e-01 5.00000000e-01 5.00000000e-01] [3.30790595e-01 5.00000000e-01 5.00000000e-01] [5.80790595e-01 7.50000000e-01 7.50000000e-01] [9.19209405e-01 7.50000000e-01 7.50000000e-01] [1.69209405e-01 5.01096266e-33 5.00000000e-01] [8.30790595e-01 2.31625780e-33 5.00000000e-01] [8.07905951e-02 2.50000000e-01 7.50000000e-01] [4.19209405e-01 2.50000000e-01 7.50000000e-01] [1.69209405e-01 5.00000000e-01 1.08280460e-32] [8.30790595e-01 5.00000000e-01 1.75217000e-33] [8.07905951e-02 7.50000000e-01 2.50000000e-01] [4.19209405e-01 7.50000000e-01 2.50000000e-01] [3.18164861e-16 8.08890581e-33 1.33102135e-32] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [3.18164861e-16 5.00000000e-01 5.00000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [5.00000000e-01 3.08148611e-33 5.00000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [5.00000000e-01 5.00000000e-01 1.33102408e-32] [7.50000000e-01 7.50000000e-01 2.50000000e-01]] cellpar = Cell([8.363677754945888, 4.58940667399162, 9.782405632106277]) forces = [[-5.49046202e-10 0.00000000e+00 -9.04330941e-32] [ 5.49046202e-10 1.13137609e-31 -7.53609117e-32] [ 5.49046202e-10 6.36951483e-32 -4.52165470e-32] [-5.49046202e-10 -8.48532071e-32 -6.78248206e-32] [-5.49046202e-10 -5.65688047e-32 -9.04330941e-32] [ 5.49046202e-10 1.13137609e-31 -4.61585584e-32] [ 5.49046202e-10 8.48532071e-32 0.00000000e+00] [-5.49046202e-10 -1.69706414e-31 3.01443647e-32] [-5.49046202e-10 -5.65688047e-32 0.00000000e+00] [ 5.49046202e-10 1.13137609e-31 -3.01443647e-32] [ 5.49046202e-10 1.41422012e-31 3.01443647e-32] [-5.49046202e-10 -5.65688047e-32 1.50721823e-32] [-5.49046202e-10 0.00000000e+00 -1.50721823e-31] [ 5.49046202e-10 1.13137609e-31 -6.02887294e-32] [ 5.49046202e-10 -4.24266036e-32 5.08686154e-32] [-5.49046202e-10 -9.19243077e-32 -6.02887294e-32] [-6.18541725e-31 -5.65688047e-32 -1.20577459e-31] [ 1.99737432e-31 7.07110059e-32 9.04330941e-32] [ 2.06180575e-31 5.65688047e-32 1.80866188e-31] [-3.22157149e-31 2.47488521e-32 -6.02887294e-32] [ 3.09270863e-31 1.13137609e-31 6.02887294e-32] [ 2.06180575e-31 -2.82844024e-32 -1.80866188e-31] [ 2.06180575e-31 -5.65688047e-32 -1.20577459e-31] [ 2.06180575e-31 4.24266036e-32 1.50721823e-31]] stress = [-2.71509278e-10 3.58551937e-11 -9.22738797e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -5.924572859368131 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0