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 09:43:33 -422.318685 0.516516 BFGS: 1 09:43:34 -422.466634 0.387864 BFGS: 2 09:43:34 -422.678420 0.375269 BFGS: 3 09:43:34 -422.708101 0.380223 BFGS: 4 09:43:34 -422.823541 0.398054 BFGS: 5 09:43:34 -422.843476 0.396071 BFGS: 6 09:43:34 -422.868464 0.386550 BFGS: 7 09:43:34 -422.904675 0.368792 BFGS: 8 09:43:34 -422.941105 0.350861 BFGS: 9 09:43:34 -422.977698 0.334231 BFGS: 10 09:43:34 -423.013434 0.319126 BFGS: 11 09:43:34 -423.047665 0.305207 BFGS: 12 09:43:34 -423.080096 0.291996 BFGS: 13 09:43:35 -423.110620 0.279064 BFGS: 14 09:43:35 -423.139217 0.266082 BFGS: 15 09:43:35 -423.165919 0.252820 BFGS: 16 09:43:35 -423.190783 0.239132 BFGS: 17 09:43:36 -423.213881 0.224931 BFGS: 18 09:43:36 -423.235293 0.210173 BFGS: 19 09:43:36 -423.255101 0.194843 BFGS: 20 09:43:36 -423.273382 0.178938 BFGS: 21 09:43:36 -423.290206 0.162461 BFGS: 22 09:43:36 -423.305627 0.145413 BFGS: 23 09:43:37 -423.319683 0.127775 BFGS: 24 09:43:37 -423.332395 0.110948 BFGS: 25 09:43:37 -423.343767 0.090441 BFGS: 26 09:43:39 -423.353694 0.094291 BFGS: 27 09:43:40 -423.358993 0.085945 BFGS: 28 09:43:41 -423.365486 0.074373 BFGS: 29 09:43:41 -423.368188 0.081716 BFGS: 30 09:43:42 -423.371021 0.087344 BFGS: 31 09:43:43 -423.374691 0.087630 BFGS: 32 09:43:44 -423.379457 0.078588 BFGS: 33 09:43:44 -423.383515 0.063817 BFGS: 34 09:43:45 -423.387172 0.050159 BFGS: 35 09:43:46 -423.390521 0.039672 BFGS: 36 09:43:47 -423.393142 0.040004 BFGS: 37 09:43:48 -423.394595 0.032961 BFGS: 38 09:43:49 -423.394949 0.037681 BFGS: 39 09:43:50 -423.395072 0.039897 BFGS: 40 09:43:51 -423.395237 0.041435 BFGS: 41 09:43:52 -423.395532 0.042098 BFGS: 42 09:43:52 -423.396026 0.040978 BFGS: 43 09:43:52 -423.396837 0.037372 BFGS: 44 09:43:53 -423.398154 0.040744 BFGS: 45 09:43:54 -423.399724 0.039757 BFGS: 46 09:43:55 -423.401598 0.035508 BFGS: 47 09:43:56 -423.403653 0.040102 BFGS: 48 09:43:57 -423.405667 0.041483 BFGS: 49 09:43:57 -423.407350 0.040200 BFGS: 50 09:43:58 -423.408231 0.035529 BFGS: 51 09:43:59 -423.408830 0.026896 BFGS: 52 09:43:59 -423.409403 0.027848 BFGS: 53 09:44:00 -423.409914 0.040539 BFGS: 54 09:44:01 -423.410751 0.052065 BFGS: 55 09:44:02 -423.412109 0.059169 BFGS: 56 09:44:03 -423.413558 0.059302 BFGS: 57 09:44:04 -423.415175 0.055771 BFGS: 58 09:44:05 -423.416915 0.049920 BFGS: 59 09:44:06 -423.418695 0.042460 BFGS: 60 09:44:07 -423.420410 0.033884 BFGS: 61 09:44:08 -423.421942 0.028020 BFGS: 62 09:44:09 -423.423166 0.024878 BFGS: 63 09:44:10 -423.423938 0.017592 BFGS: 64 09:44:11 -423.424145 0.012059 BFGS: 65 09:44:13 -423.424321 0.007092 BFGS: 66 09:44:13 -423.424400 0.003232 BFGS: 67 09:44:14 -423.424417 0.001880 BFGS: 68 09:44:15 -423.424421 0.001338 BFGS: 69 09:44:16 -423.424424 0.001373 BFGS: 70 09:44:16 -423.424427 0.001597 BFGS: 71 09:44:17 -423.424433 0.001881 BFGS: 72 09:44:18 -423.424444 0.002121 BFGS: 73 09:44:19 -423.424457 0.002454 BFGS: 74 09:44:19 -423.424466 0.001811 BFGS: 75 09:44:20 -423.424469 0.001213 BFGS: 76 09:44:21 -423.424470 0.001166 BFGS: 77 09:44:22 -423.424470 0.001117 BFGS: 78 09:44:22 -423.424471 0.001101 BFGS: 79 09:44:23 -423.424471 0.001142 BFGS: 80 09:44:24 -423.424472 0.001171 BFGS: 81 09:44:24 -423.424474 0.001163 BFGS: 82 09:44:25 -423.424475 0.001101 BFGS: 83 09:44:26 -423.424476 0.001028 BFGS: 84 09:44:27 -423.424476 0.000993 BFGS: 85 09:44:29 -423.424476 0.000982 BFGS: 86 09:44:29 -423.424477 0.000967 BFGS: 87 09:44:31 -423.424477 0.000952 BFGS: 88 09:44:32 -423.424477 0.000925 BFGS: 89 09:44:33 -423.424479 0.001159 BFGS: 90 09:44:33 -423.424481 0.001651 BFGS: 91 09:44:34 -423.424486 0.002104 BFGS: 92 09:44:35 -423.424491 0.001888 BFGS: 93 09:44:36 -423.424494 0.000986 BFGS: 94 09:44:37 -423.424495 0.000309 BFGS: 95 09:44:38 -423.424495 0.000197 BFGS: 96 09:44:39 -423.424495 0.000096 BFGS: 97 09:44:40 -423.424495 0.000028 BFGS: 98 09:44:41 -423.424495 0.000007 BFGS: 99 09:44:42 -423.424495 0.000002 BFGS: 100 09:44:43 -423.424495 0.000000 BFGS: 101 09:44:43 -423.424495 0.000000 BFGS: 102 09:44:44 -423.424495 0.000000 BFGS: 103 09:44:45 -423.424495 0.000000 BFGS: 104 09:44:46 -423.424495 0.000000 BFGS: 105 09:44:47 -423.424495 0.000000 Minimization converged after 105 steps. Maximum force component: 6.755592328600013e-09 eV/Angstrom Maximum stress component: 4.347412135657509e-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 0.00000000e+00] [3.99555717e-01 1.38122874e-16 5.00000000e-01] [1.00444283e-01 5.00000000e-01 0.00000000e+00] [8.99555717e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 7.53827173e-01 5.52687649e-01] [0.00000000e+00 2.46172827e-01 5.26876488e-02] [0.00000000e+00 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] [0.00000000e+00 5.81531192e-01 6.30270992e-01] [0.00000000e+00 4.18468808e-01 1.30270992e-01] [9.14038682e-37 5.81531192e-01 8.69729008e-01] [9.15211827e-37 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, 4.633410730447497e-37, 0.0], [4.571321828670224e-37, 12.787653056243315, 0.0], [0.0, 0.0, 9.97291179708128]]) forces = [[ 1.32861293e-46 3.71661455e-09 6.14628143e-32] [-1.32861293e-46 -3.71661455e-09 0.00000000e+00] [ 1.32861293e-46 3.71661455e-09 7.68285179e-32] [-1.32861293e-46 -3.71661455e-09 0.00000000e+00] [-1.78278700e-09 -5.02892088e-47 2.45851257e-31] [ 1.78278700e-09 5.02892088e-47 0.00000000e+00] [-1.78278700e-09 -1.57619993e-31 0.00000000e+00] [ 1.78278700e-09 -7.88099966e-32 -2.45851257e-31] [ 1.78278700e-09 5.02892088e-47 -2.45851257e-31] [-1.78278700e-09 -5.02892088e-47 0.00000000e+00] [ 1.78278700e-09 5.02892088e-47 -2.45851257e-31] [-1.78278700e-09 5.91074975e-32 -2.45851257e-31] [ 9.75265468e-47 2.72817292e-09 2.59863701e-10] [-5.06157788e-32 -2.72817292e-09 2.59863701e-10] [ 5.06157788e-32 2.72817292e-09 -2.59863701e-10] [-9.75265468e-47 -2.72817292e-09 -2.59863701e-10] [ 9.75265468e-47 2.72817292e-09 2.59863701e-10] [-9.75265468e-47 -2.72817292e-09 2.59863701e-10] [ 9.75265468e-47 2.72817292e-09 -2.59863701e-10] [-9.75265468e-47 -2.72817292e-09 -2.59863701e-10] [-3.21715032e-47 -8.99954186e-10 3.94649828e-09] [ 3.21715032e-47 8.99954186e-10 3.94649828e-09] [-3.21715032e-47 -8.99954186e-10 -3.94649828e-09] [ 3.21715032e-47 8.99954186e-10 -3.94649828e-09] [-3.21715032e-47 -8.99954186e-10 3.94649828e-09] [ 3.21715032e-47 8.99954186e-10 3.94649828e-09] [-3.21715032e-47 -8.99954186e-10 -3.94649828e-09] [ 3.21715032e-47 8.99954186e-10 -3.94649828e-09] [-2.78815646e-09 -6.75559233e-09 0.00000000e+00] [ 2.78815646e-09 6.75559233e-09 0.00000000e+00] [ 2.78815646e-09 -6.75559233e-09 0.00000000e+00] [-2.78815646e-09 6.75559233e-09 0.00000000e+00] [-2.78815646e-09 -6.75559233e-09 0.00000000e+00] [ 2.78815646e-09 6.75559233e-09 1.22925629e-31] [ 2.78815646e-09 -6.75559233e-09 0.00000000e+00] [-2.78815646e-09 6.75559233e-09 0.00000000e+00] [-3.76292106e-09 6.11679283e-09 -9.83405028e-31] [ 3.76292106e-09 -6.11679283e-09 9.83405028e-31] [ 3.76292106e-09 6.11679283e-09 -9.83405028e-31] [-3.76292106e-09 -6.11679283e-09 9.83405028e-31] [-3.76292106e-09 6.11679283e-09 -1.96681006e-30] [ 3.76292106e-09 -6.11679283e-09 1.96681006e-30] [ 3.76292106e-09 6.11679283e-09 0.00000000e+00] [-3.76292106e-09 -6.11679283e-09 0.00000000e+00] [-1.29969424e-10 -3.46131265e-09 -3.18981157e-10] [ 1.29969424e-10 3.46131265e-09 -3.18981157e-10] [ 1.29969424e-10 -3.46131265e-09 3.18981157e-10] [-1.29969424e-10 3.46131265e-09 3.18981157e-10] [-1.29969424e-10 -3.46131265e-09 -3.18981157e-10] [ 1.29969424e-10 3.46131265e-09 -3.18981157e-10] [ 1.29969424e-10 -3.46131265e-09 3.18981157e-10] [-1.29969424e-10 3.46131265e-09 3.18981157e-10] [ 1.29969424e-10 3.46131265e-09 3.18981157e-10] [-1.29969424e-10 -3.46131265e-09 3.18981157e-10] [-1.29969424e-10 3.46131265e-09 -3.18981157e-10] [ 1.29969424e-10 -3.46131265e-09 -3.18981157e-10] [ 1.29969424e-10 3.46131265e-09 3.18981157e-10] [-1.29969424e-10 -3.46131265e-09 3.18981157e-10] [-1.29969424e-10 3.46131265e-09 -3.18981157e-10] [ 1.29969424e-10 -3.46131265e-09 -3.18981157e-10] [-6.24981022e-10 1.58663204e-09 6.49103648e-10] [ 6.24981022e-10 -1.58663204e-09 6.49103648e-10] [ 6.24981022e-10 1.58663204e-09 -6.49103648e-10] [-6.24981022e-10 -1.58663204e-09 -6.49103648e-10] [-6.24981022e-10 1.58663204e-09 6.49103648e-10] [ 6.24981022e-10 -1.58663204e-09 6.49103648e-10] [ 6.24981022e-10 1.58663204e-09 -6.49103648e-10] [-6.24981022e-10 -1.58663204e-09 -6.49103648e-10] [ 6.24981022e-10 -1.58663204e-09 -6.49103648e-10] [-6.24981022e-10 1.58663204e-09 -6.49103648e-10] [-6.24981022e-10 -1.58663204e-09 6.49103648e-10] [ 6.24981022e-10 1.58663204e-09 6.49103648e-10] [ 6.24981022e-10 -1.58663204e-09 -6.49103648e-10] [-6.24981022e-10 1.58663204e-09 -6.49103648e-10] [-6.24981022e-10 -1.58663204e-09 6.49103648e-10] [ 6.24981022e-10 1.58663204e-09 6.49103648e-10] [-1.51589887e-09 -2.91562948e-09 2.14204078e-09] [ 1.51589887e-09 2.91562948e-09 2.14204078e-09] [ 1.51589887e-09 -2.91562948e-09 -2.14204078e-09] [-1.51589887e-09 2.91562948e-09 -2.14204078e-09] [-1.51589887e-09 -2.91562948e-09 2.14204078e-09] [ 1.51589887e-09 2.91562948e-09 2.14204078e-09] [ 1.51589887e-09 -2.91562948e-09 -2.14204078e-09] [-1.51589887e-09 2.91562948e-09 -2.14204078e-09] [ 1.51589887e-09 2.91562948e-09 -2.14204078e-09] [-1.51589887e-09 -2.91562948e-09 -2.14204078e-09] [-1.51589887e-09 2.91562948e-09 2.14204078e-09] [ 1.51589887e-09 -2.91562948e-09 2.14204078e-09] [ 1.51589887e-09 2.91562948e-09 -2.14204078e-09] [-1.51589887e-09 -2.91562948e-09 -2.14204078e-09] [-1.51589887e-09 2.91562948e-09 2.14204078e-09] [ 1.51589887e-09 -2.91562948e-09 2.14204078e-09]] stress = [-4.34741214e-11 1.59975301e-11 -1.36263273e-11 0.00000000e+00 0.00000000e+00 1.90071492e-48] energy per atom = -4.602440165255363 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0