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 15:09:55 -137.729596 2.423960 BFGS: 1 15:09:55 -138.463366 2.339399 BFGS: 2 15:09:55 -139.145102 2.218381 BFGS: 3 15:09:55 -139.568903 2.103623 BFGS: 4 15:09:55 -139.836836 2.008030 BFGS: 5 15:09:55 -140.012352 1.916269 BFGS: 6 15:09:55 -140.136429 1.828415 BFGS: 7 15:09:55 -140.233875 1.744188 BFGS: 8 15:09:55 -140.318582 1.663182 BFGS: 9 15:09:55 -140.397681 1.585010 BFGS: 10 15:09:55 -140.474582 1.509367 BFGS: 11 15:09:55 -140.550807 1.436031 BFGS: 12 15:09:55 -140.626956 1.364848 BFGS: 13 15:09:55 -140.703170 1.295709 BFGS: 14 15:09:55 -140.779352 1.228541 BFGS: 15 15:09:55 -140.855279 1.163289 BFGS: 16 15:09:56 -140.930655 1.099912 BFGS: 17 15:09:56 -141.005144 1.038379 BFGS: 18 15:09:56 -141.078389 0.978661 BFGS: 19 15:09:56 -141.150030 0.920736 BFGS: 20 15:09:56 -141.219706 0.863349 BFGS: 21 15:09:56 -141.287052 0.805250 BFGS: 22 15:09:56 -141.351812 0.748880 BFGS: 23 15:09:56 -141.413688 0.694221 BFGS: 24 15:09:56 -141.472419 0.641254 BFGS: 25 15:09:56 -141.527776 0.589961 BFGS: 26 15:09:56 -141.579575 0.540326 BFGS: 27 15:09:56 -141.627665 0.492335 BFGS: 28 15:09:56 -141.671938 0.445977 BFGS: 29 15:09:56 -141.712322 0.401244 BFGS: 30 15:09:56 -141.748784 0.358133 BFGS: 31 15:09:56 -141.781327 0.339432 BFGS: 32 15:09:56 -141.809989 0.351206 BFGS: 33 15:09:56 -141.834849 0.361180 BFGS: 34 15:09:56 -141.856027 0.369212 BFGS: 35 15:09:56 -141.873688 0.375129 BFGS: 36 15:09:56 -141.888058 0.378698 BFGS: 37 15:09:56 -141.899441 0.379592 BFGS: 38 15:09:56 -141.908261 0.377319 BFGS: 39 15:09:56 -141.915132 0.371092 BFGS: 40 15:09:57 -141.920974 0.359642 BFGS: 41 15:09:57 -141.927045 0.341153 BFGS: 42 15:09:57 -141.934629 0.314208 BFGS: 43 15:09:57 -141.944638 0.349457 BFGS: 44 15:09:57 -141.956964 0.379159 BFGS: 45 15:09:57 -141.970061 0.399872 BFGS: 46 15:09:57 -141.983738 0.412687 BFGS: 47 15:09:57 -141.997685 0.418323 BFGS: 48 15:09:57 -142.011536 0.417265 BFGS: 49 15:09:57 -142.024901 0.409836 BFGS: 50 15:09:57 -142.037394 0.396221 BFGS: 51 15:09:57 -142.048661 0.376448 BFGS: 52 15:09:57 -142.058434 0.350314 BFGS: 53 15:09:57 -142.066136 0.319670 BFGS: 54 15:09:57 -142.072195 0.286431 BFGS: 55 15:09:57 -142.077685 0.268238 BFGS: 56 15:09:57 -142.083498 0.273976 BFGS: 57 15:09:57 -142.090126 0.269848 BFGS: 58 15:09:58 -142.097683 0.258256 BFGS: 59 15:09:58 -142.106042 0.242413 BFGS: 60 15:09:58 -142.114965 0.241125 BFGS: 61 15:09:58 -142.123708 0.236872 BFGS: 62 15:09:58 -142.131662 0.230893 BFGS: 63 15:09:58 -142.139021 0.223633 BFGS: 64 15:09:58 -142.145892 0.215155 BFGS: 65 15:09:58 -142.152329 0.205298 BFGS: 66 15:09:58 -142.158355 0.193754 BFGS: 67 15:09:58 -142.163967 0.180115 BFGS: 68 15:09:58 -142.169149 0.163901 BFGS: 69 15:09:58 -142.173874 0.144586 BFGS: 70 15:09:58 -142.178117 0.121611 BFGS: 71 15:09:58 -142.181855 0.094392 BFGS: 72 15:09:58 -142.185067 0.062272 BFGS: 73 15:09:58 -142.187684 0.037682 BFGS: 74 15:09:58 -142.189096 0.030643 BFGS: 75 15:09:58 -142.189496 0.024565 BFGS: 76 15:09:58 -142.189678 0.014288 BFGS: 77 15:09:58 -142.189726 0.005752 BFGS: 78 15:09:58 -142.189744 0.001862 BFGS: 79 15:09:58 -142.189748 0.001085 BFGS: 80 15:09:58 -142.189748 0.000512 BFGS: 81 15:09:58 -142.189749 0.000203 BFGS: 82 15:09:58 -142.189749 0.000076 BFGS: 83 15:09:58 -142.189749 0.000021 BFGS: 84 15:09:58 -142.189749 0.000003 BFGS: 85 15:09:58 -142.189749 0.000000 BFGS: 86 15:09:59 -142.189749 0.000000 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