element(s): ['Si'] AFLOW prototype label: A_oC92_63_ce2f2g3h Parameter names: ['a', 'b/a', 'c/a', 'y1', 'x2', 'y3', 'z3', 'y4', 'z4', 'x5', 'y5', 'x6', 'y6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['16.8175', '0.76472127', '0.59618255', '0.14451121', '0.3989819', '0.75155355', '0.56020189', '0.57865634', '0.63103039', '0.61588756', '0.5449893', '0.92923425', '0.87216844', '0.11899988', '0.78738309', '0.44063684', '0.17613844', '0.62454305', '0.37329271', '0.3077052', '0.58172809', '0.44099105'] model name: Tersoff_LAMMPS_Tersoff_1988T2_Si__MO_245095684871_004 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0.14451121 0.25 ] [0.3989819 0. 0. ] [0. 0.75155355 0.56020189] [0. 0.57865634 0.63103039] [0.11588756 0.0449893 0.25 ] [0.42923425 0.37216844 0.25 ] [0.61899988 0.28738309 0.44063684] [0.67613844 0.12454305 0.37329271] [0.8077052 0.08172809 0.44099105]] spacegroup = 63 cell = [[16.8175, 0, 0], [0, 12.8607, 0], [0, 0, 10.0263]] ========================================= Step Time Energy fmax BFGS: 0 16:57:32 -422.318685 0.516516 BFGS: 1 16:57:32 -422.466634 0.387864 BFGS: 2 16:57:33 -422.678420 0.375269 BFGS: 3 16:57:33 -422.708101 0.380223 BFGS: 4 16:57:34 -422.823541 0.398054 BFGS: 5 16:57:34 -422.843476 0.396071 BFGS: 6 16:57:34 -422.868464 0.386550 BFGS: 7 16:57:34 -422.904675 0.368792 BFGS: 8 16:57:35 -422.941105 0.350861 BFGS: 9 16:57:35 -422.977698 0.334231 BFGS: 10 16:57:36 -423.013434 0.319126 BFGS: 11 16:57:36 -423.047665 0.305207 BFGS: 12 16:57:37 -423.080096 0.291996 BFGS: 13 16:57:37 -423.110620 0.279064 BFGS: 14 16:57:38 -423.139217 0.266082 BFGS: 15 16:57:39 -423.165919 0.252820 BFGS: 16 16:57:40 -423.190783 0.239132 BFGS: 17 16:57:41 -423.213881 0.224931 BFGS: 18 16:57:41 -423.235293 0.210173 BFGS: 19 16:57:42 -423.255101 0.194843 BFGS: 20 16:57:44 -423.273382 0.178938 BFGS: 21 16:57:44 -423.290206 0.162461 BFGS: 22 16:57:44 -423.305627 0.145413 BFGS: 23 16:57:45 -423.319683 0.127775 BFGS: 24 16:57:45 -423.332395 0.110948 BFGS: 25 16:57:46 -423.343767 0.090441 BFGS: 26 16:57:46 -423.353694 0.094291 BFGS: 27 16:57:46 -423.358993 0.085945 BFGS: 28 16:57:47 -423.365486 0.074373 BFGS: 29 16:57:47 -423.368188 0.081716 BFGS: 30 16:57:47 -423.371021 0.087344 BFGS: 31 16:57:48 -423.374691 0.087630 BFGS: 32 16:57:49 -423.379457 0.078588 BFGS: 33 16:57:49 -423.383515 0.063817 BFGS: 34 16:57:50 -423.387172 0.050159 BFGS: 35 16:57:50 -423.390521 0.039672 BFGS: 36 16:57:51 -423.393142 0.040004 BFGS: 37 16:57:51 -423.394595 0.032961 BFGS: 38 16:57:52 -423.394949 0.037681 BFGS: 39 16:57:52 -423.395072 0.039897 BFGS: 40 16:57:52 -423.395237 0.041435 BFGS: 41 16:57:53 -423.395532 0.042098 BFGS: 42 16:57:53 -423.396026 0.040978 BFGS: 43 16:57:54 -423.396837 0.037372 BFGS: 44 16:57:54 -423.398154 0.040744 BFGS: 45 16:57:54 -423.399724 0.039757 BFGS: 46 16:57:55 -423.401598 0.035508 BFGS: 47 16:57:55 -423.403653 0.040102 BFGS: 48 16:57:55 -423.405667 0.041483 BFGS: 49 16:57:56 -423.407350 0.040200 BFGS: 50 16:57:56 -423.408231 0.035529 BFGS: 51 16:57:57 -423.408830 0.026896 BFGS: 52 16:57:57 -423.409403 0.027848 BFGS: 53 16:57:57 -423.409914 0.040539 BFGS: 54 16:57:58 -423.410751 0.052065 BFGS: 55 16:57:58 -423.412109 0.059169 BFGS: 56 16:57:58 -423.413558 0.059302 BFGS: 57 16:57:59 -423.415175 0.055771 BFGS: 58 16:57:59 -423.416915 0.049920 BFGS: 59 16:58:00 -423.418695 0.042460 BFGS: 60 16:58:00 -423.420410 0.033884 BFGS: 61 16:58:00 -423.421942 0.028020 BFGS: 62 16:58:01 -423.423166 0.024878 BFGS: 63 16:58:01 -423.423938 0.017592 BFGS: 64 16:58:02 -423.424145 0.012059 BFGS: 65 16:58:02 -423.424321 0.007092 BFGS: 66 16:58:02 -423.424400 0.003232 BFGS: 67 16:58:03 -423.424417 0.001880 BFGS: 68 16:58:03 -423.424421 0.001338 BFGS: 69 16:58:03 -423.424424 0.001373 BFGS: 70 16:58:04 -423.424427 0.001597 BFGS: 71 16:58:04 -423.424433 0.001881 BFGS: 72 16:58:05 -423.424444 0.002121 BFGS: 73 16:58:05 -423.424457 0.002454 BFGS: 74 16:58:05 -423.424466 0.001811 BFGS: 75 16:58:06 -423.424469 0.001213 BFGS: 76 16:58:06 -423.424470 0.001166 BFGS: 77 16:58:07 -423.424470 0.001117 BFGS: 78 16:58:07 -423.424471 0.001101 BFGS: 79 16:58:07 -423.424471 0.001142 BFGS: 80 16:58:08 -423.424472 0.001171 BFGS: 81 16:58:08 -423.424474 0.001163 BFGS: 82 16:58:08 -423.424475 0.001101 BFGS: 83 16:58:08 -423.424476 0.001028 BFGS: 84 16:58:09 -423.424476 0.000993 BFGS: 85 16:58:09 -423.424476 0.000982 BFGS: 86 16:58:09 -423.424477 0.000967 BFGS: 87 16:58:10 -423.424477 0.000952 BFGS: 88 16:58:11 -423.424477 0.000925 BFGS: 89 16:58:11 -423.424479 0.001159 BFGS: 90 16:58:11 -423.424481 0.001651 BFGS: 91 16:58:11 -423.424486 0.002104 BFGS: 92 16:58:12 -423.424491 0.001888 BFGS: 93 16:58:12 -423.424494 0.000986 BFGS: 94 16:58:13 -423.424495 0.000309 BFGS: 95 16:58:14 -423.424495 0.000197 BFGS: 96 16:58:14 -423.424495 0.000096 BFGS: 97 16:58:15 -423.424495 0.000028 BFGS: 98 16:58:16 -423.424495 0.000007 BFGS: 99 16:58:16 -423.424495 0.000002 BFGS: 100 16:58:17 -423.424495 0.000000 BFGS: 101 16:58:17 -423.424495 0.000000 BFGS: 102 16:58:17 -423.424495 0.000000 BFGS: 103 16:58:17 -423.424495 0.000000 BFGS: 104 16:58:17 -423.424495 0.000000 BFGS: 105 16:58:17 -423.424495 0.000000 Minimization converged after 105 steps. Maximum force component: 6.755597513905324e-09 eV/Angstrom Maximum stress component: 4.347418251802339e-11 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 1.46751349e-01 2.50000000e-01] [0.00000000e+00 8.53248651e-01 7.50000000e-01] [5.00000000e-01 6.46751349e-01 2.50000000e-01] [5.00000000e-01 3.53248651e-01 7.50000000e-01] [3.99555717e-01 1.38122874e-16 0.00000000e+00] [6.00444283e-01 1.38122874e-16 5.00000000e-01] [8.99555717e-01 5.00000000e-01 0.00000000e+00] [1.00444283e-01 5.00000000e-01 5.00000000e-01] [6.00444283e-01 1.38122874e-16 2.55816958e-36] [3.99555717e-01 1.38122874e-16 5.00000000e-01] [1.00444283e-01 5.00000000e-01 1.52226518e-36] [8.99555717e-01 5.00000000e-01 5.00000000e-01] [5.27947918e-37 7.53827173e-01 5.52687649e-01] [0.00000000e+00 2.46172827e-01 5.26876488e-02] [3.30278515e-37 7.53827173e-01 9.47312351e-01] [0.00000000e+00 2.46172827e-01 4.47312351e-01] [5.00000000e-01 2.53827173e-01 5.52687649e-01] [5.00000000e-01 7.46172827e-01 5.26876488e-02] [5.00000000e-01 2.53827173e-01 9.47312351e-01] [5.00000000e-01 7.46172827e-01 4.47312351e-01] [6.90468041e-37 5.81531192e-01 6.30270992e-01] [0.00000000e+00 4.18468808e-01 1.30270992e-01] [1.77313972e-36 5.81531192e-01 8.69729008e-01] [0.00000000e+00 4.18468808e-01 3.69729008e-01] [5.00000000e-01 8.15311923e-02 6.30270992e-01] [5.00000000e-01 9.18468808e-01 1.30270992e-01] [5.00000000e-01 8.15311923e-02 8.69729008e-01] [5.00000000e-01 9.18468808e-01 3.69729008e-01] [1.17149596e-01 4.20216423e-02 2.50000000e-01] [8.82850404e-01 9.57978358e-01 7.50000000e-01] [8.82850404e-01 4.20216423e-02 2.50000000e-01] [1.17149596e-01 9.57978358e-01 7.50000000e-01] [6.17149596e-01 5.42021642e-01 2.50000000e-01] [3.82850404e-01 4.57978358e-01 7.50000000e-01] [3.82850404e-01 5.42021642e-01 2.50000000e-01] [6.17149596e-01 4.57978358e-01 7.50000000e-01] [4.28187789e-01 3.67716134e-01 2.50000000e-01] [5.71812211e-01 6.32283866e-01 7.50000000e-01] [5.71812211e-01 3.67716134e-01 2.50000000e-01] [4.28187789e-01 6.32283866e-01 7.50000000e-01] [9.28187789e-01 8.67716134e-01 2.50000000e-01] [7.18122111e-02 1.32283866e-01 7.50000000e-01] [7.18122111e-02 8.67716134e-01 2.50000000e-01] [9.28187789e-01 1.32283866e-01 7.50000000e-01] [6.23853786e-01 2.85557347e-01 4.41448158e-01] [3.76146214e-01 7.14442653e-01 9.41448158e-01] [3.76146214e-01 2.85557347e-01 5.85518425e-02] [6.23853786e-01 7.14442653e-01 5.58551842e-01] [1.23853786e-01 7.85557347e-01 4.41448158e-01] [8.76146214e-01 2.14442653e-01 9.41448158e-01] [8.76146214e-01 7.85557347e-01 5.85518425e-02] [1.23853786e-01 2.14442653e-01 5.58551842e-01] [3.76146214e-01 7.14442653e-01 5.58551842e-01] [6.23853786e-01 2.85557347e-01 5.85518425e-02] [6.23853786e-01 7.14442653e-01 9.41448158e-01] [3.76146214e-01 2.85557347e-01 4.41448158e-01] [8.76146214e-01 2.14442653e-01 5.58551842e-01] [1.23853786e-01 7.85557347e-01 5.85518425e-02] [1.23853786e-01 2.14442653e-01 9.41448158e-01] [8.76146214e-01 7.85557347e-01 4.41448158e-01] [6.73510450e-01 1.21358165e-01 3.69025746e-01] [3.26489550e-01 8.78641835e-01 8.69025746e-01] [3.26489550e-01 1.21358165e-01 1.30974254e-01] [6.73510450e-01 8.78641835e-01 6.30974254e-01] [1.73510450e-01 6.21358165e-01 3.69025746e-01] [8.26489550e-01 3.78641835e-01 8.69025746e-01] [8.26489550e-01 6.21358165e-01 1.30974254e-01] [1.73510450e-01 3.78641835e-01 6.30974254e-01] [3.26489550e-01 8.78641835e-01 6.30974254e-01] [6.73510450e-01 1.21358165e-01 1.30974254e-01] [6.73510450e-01 8.78641835e-01 8.69025746e-01] [3.26489550e-01 1.21358165e-01 3.69025746e-01] [8.26489550e-01 3.78641835e-01 6.30974254e-01] [1.73510450e-01 6.21358165e-01 1.30974254e-01] [1.73510450e-01 3.78641835e-01 8.69025746e-01] [8.26489550e-01 6.21358165e-01 3.69025746e-01] [8.06124452e-01 8.05092276e-02 4.42101783e-01] [1.93875548e-01 9.19490772e-01 9.42101783e-01] [1.93875548e-01 8.05092276e-02 5.78982167e-02] [8.06124452e-01 9.19490772e-01 5.57898217e-01] [3.06124452e-01 5.80509228e-01 4.42101783e-01] [6.93875548e-01 4.19490772e-01 9.42101783e-01] [6.93875548e-01 5.80509228e-01 5.78982167e-02] [3.06124452e-01 4.19490772e-01 5.57898217e-01] [1.93875548e-01 9.19490772e-01 5.57898217e-01] [8.06124452e-01 8.05092276e-02 5.78982167e-02] [8.06124452e-01 9.19490772e-01 9.42101783e-01] [1.93875548e-01 8.05092276e-02 4.42101783e-01] [6.93875548e-01 4.19490772e-01 5.57898217e-01] [3.06124452e-01 5.80509228e-01 5.78982167e-02] [3.06124452e-01 4.19490772e-01 9.42101783e-01] [6.93875548e-01 5.80509228e-01 4.42101783e-01]] cellpar = Cell([[16.42575931620721, 1.3985498989110279e-36, 0.0], [-1.934524988236219e-36, 12.787653056243315, 0.0], [0.0, 0.0, 9.97291179708128]]) forces = [[ 2.02463115e-31 3.71660780e-09 6.14628143e-32] [-4.04926230e-31 -3.71660780e-09 0.00000000e+00] [-5.62250996e-46 3.71660780e-09 -6.14628143e-32] [ 5.62250996e-46 -3.71660780e-09 0.00000000e+00] [-1.78279316e-09 7.88099966e-32 4.91702514e-31] [ 1.78279316e-09 -1.57619993e-31 0.00000000e+00] [-1.78279316e-09 -1.51793603e-46 4.30239700e-31] [ 1.78279316e-09 1.51793603e-46 0.00000000e+00] [ 1.78279316e-09 -7.88099966e-32 1.22925629e-31] [-1.78279316e-09 1.57619993e-31 -4.91702514e-31] [ 1.78279316e-09 1.51793603e-46 6.14628143e-32] [-1.78279316e-09 3.15239986e-31 -4.91702514e-31] [-4.12718889e-46 2.72816634e-09 2.59867996e-10] [ 4.12718889e-46 -2.72816634e-09 2.59867996e-10] [-4.12718889e-46 2.72816634e-09 -2.59867996e-10] [ 4.12718889e-46 -2.72816634e-09 -2.59867996e-10] [-4.12718889e-46 2.72816634e-09 2.59867996e-10] [ 4.12718889e-46 -2.72816634e-09 2.59867996e-10] [-4.12718889e-46 2.72816634e-09 -2.59867996e-10] [ 4.12718889e-46 -2.72816634e-09 -2.59867996e-10] [ 1.36145043e-46 -8.99949905e-10 3.94648174e-09] [-1.36145043e-46 8.99949905e-10 3.94648174e-09] [ 1.36145043e-46 -8.99949905e-10 -3.94648174e-09] [-1.36145043e-46 8.99949905e-10 -3.94648174e-09] [ 4.04926230e-31 -8.99949905e-10 3.94648174e-09] [-4.04926230e-31 8.99949905e-10 3.94648174e-09] [ 1.36145043e-46 -8.99949905e-10 -3.94648174e-09] [-1.36145043e-46 8.99949905e-10 -3.94648174e-09] [-2.78816640e-09 -6.75559751e-09 -1.96681006e-30] [ 2.78816640e-09 6.75559751e-09 0.00000000e+00] [ 2.78816640e-09 -6.75559751e-09 -1.96681006e-30] [-2.78816640e-09 6.75559751e-09 1.96681006e-30] [-2.78816640e-09 -6.75559751e-09 -9.83405028e-31] [ 2.78816640e-09 6.75559751e-09 4.91702514e-31] [ 2.78816640e-09 -6.75559751e-09 -9.83405028e-31] [-2.78816640e-09 6.75559751e-09 9.83405028e-31] [-3.76291447e-09 6.11679980e-09 0.00000000e+00] [ 3.76291447e-09 -6.11679980e-09 -2.45851257e-31] [ 3.76291447e-09 6.11679980e-09 0.00000000e+00] [-3.76291447e-09 -6.11679980e-09 0.00000000e+00] [-3.76291447e-09 6.11679980e-09 0.00000000e+00] [ 3.76291447e-09 -6.11679980e-09 4.91702514e-31] [ 3.76291447e-09 6.11679980e-09 0.00000000e+00] [-3.76291447e-09 -6.11679980e-09 -2.45851257e-31] [-1.29966367e-10 -3.46131080e-09 -3.18983394e-10] [ 1.29966367e-10 3.46131080e-09 -3.18983394e-10] [ 1.29966367e-10 -3.46131080e-09 3.18983394e-10] [-1.29966367e-10 3.46131080e-09 3.18983394e-10] [-1.29966367e-10 -3.46131080e-09 -3.18983394e-10] [ 1.29966367e-10 3.46131080e-09 -3.18983394e-10] [ 1.29966367e-10 -3.46131080e-09 3.18983394e-10] [-1.29966367e-10 3.46131080e-09 3.18983394e-10] [ 1.29966367e-10 3.46131080e-09 3.18983394e-10] [-1.29966367e-10 -3.46131080e-09 3.18983394e-10] [-1.29966367e-10 3.46131080e-09 -3.18983394e-10] [ 1.29966367e-10 -3.46131080e-09 -3.18983394e-10] [ 1.29966367e-10 3.46131080e-09 3.18983394e-10] [-1.29966367e-10 -3.46131080e-09 3.18983394e-10] [-1.29966367e-10 3.46131080e-09 -3.18983394e-10] [ 1.29966367e-10 -3.46131080e-09 -3.18983394e-10] [-6.24983699e-10 1.58662716e-09 6.49106129e-10] [ 6.24983699e-10 -1.58662716e-09 6.49106129e-10] [ 6.24983699e-10 1.58662716e-09 -6.49106129e-10] [-6.24983699e-10 -1.58662716e-09 -6.49106129e-10] [-6.24983699e-10 1.58662716e-09 6.49106129e-10] [ 6.24983699e-10 -1.58662716e-09 6.49106129e-10] [ 6.24983699e-10 1.58662716e-09 -6.49106129e-10] [-6.24983699e-10 -1.58662716e-09 -6.49106129e-10] [ 6.24983699e-10 -1.58662716e-09 -6.49106129e-10] [-6.24983699e-10 1.58662716e-09 -6.49106129e-10] [-6.24983699e-10 -1.58662716e-09 6.49106129e-10] [ 6.24983699e-10 1.58662716e-09 6.49106129e-10] [ 6.24983699e-10 -1.58662716e-09 -6.49106129e-10] [-6.24983699e-10 1.58662716e-09 -6.49106129e-10] [-6.24983699e-10 -1.58662716e-09 6.49106129e-10] [ 6.24983699e-10 1.58662716e-09 6.49106129e-10] [-1.51590104e-09 -2.91563033e-09 2.14204425e-09] [ 1.51590104e-09 2.91563033e-09 2.14204425e-09] [ 1.51590104e-09 -2.91563033e-09 -2.14204425e-09] [-1.51590104e-09 2.91563033e-09 -2.14204425e-09] [-1.51590104e-09 -2.91563033e-09 2.14204425e-09] [ 1.51590104e-09 2.91563033e-09 2.14204425e-09] [ 1.51590104e-09 -2.91563033e-09 -2.14204425e-09] [-1.51590104e-09 2.91563033e-09 -2.14204425e-09] [ 1.51590104e-09 2.91563033e-09 -2.14204425e-09] [-1.51590104e-09 -2.91563033e-09 -2.14204425e-09] [-1.51590104e-09 2.91563033e-09 2.14204425e-09] [ 1.51590104e-09 -2.91563033e-09 2.14204425e-09] [ 1.51590104e-09 2.91563033e-09 -2.14204425e-09] [-1.51590104e-09 -2.91563033e-09 -2.14204425e-09] [-1.51590104e-09 2.91563033e-09 2.14204425e-09] [ 1.51590104e-09 -2.91563033e-09 2.14204425e-09]] stress = [-4.34741825e-11 1.59975802e-11 -1.36264178e-11 0.00000000e+00 0.00000000e+00 -8.04359651e-48] energy per atom = -4.602440165255365 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0