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_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000 ==== 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 09:43:34 -416.711094 0.497035 BFGS: 1 09:43:35 -416.761181 0.298371 BFGS: 2 09:43:35 -416.800109 0.243449 BFGS: 3 09:43:35 -416.806505 0.240806 BFGS: 4 09:43:35 -416.834363 0.228141 BFGS: 5 09:43:35 -416.845364 0.222479 BFGS: 6 09:43:36 -416.858493 0.214314 BFGS: 7 09:43:36 -416.872358 0.205545 BFGS: 8 09:43:36 -416.891197 0.200152 BFGS: 9 09:43:36 -416.909843 0.174550 BFGS: 10 09:43:37 -416.928313 0.156248 BFGS: 11 09:43:37 -416.946041 0.150573 BFGS: 12 09:43:37 -416.963033 0.157492 BFGS: 13 09:43:38 -416.979593 0.154695 BFGS: 14 09:43:38 -416.995788 0.142720 BFGS: 15 09:43:39 -417.011273 0.146917 BFGS: 16 09:43:39 -417.025265 0.139976 BFGS: 17 09:43:40 -417.036454 0.107011 BFGS: 18 09:43:40 -417.042215 0.045790 BFGS: 19 09:43:40 -417.043586 0.039679 BFGS: 20 09:43:41 -417.044922 0.023139 BFGS: 21 09:43:41 -417.045241 0.019184 BFGS: 22 09:43:41 -417.045615 0.013573 BFGS: 23 09:43:41 -417.045859 0.014773 BFGS: 24 09:43:41 -417.046103 0.017330 BFGS: 25 09:43:42 -417.046322 0.016454 BFGS: 26 09:43:42 -417.046525 0.013121 BFGS: 27 09:43:42 -417.046667 0.010341 BFGS: 28 09:43:43 -417.046771 0.008975 BFGS: 29 09:43:43 -417.046859 0.009163 BFGS: 30 09:43:44 -417.046926 0.008526 BFGS: 31 09:43:45 -417.046961 0.008716 BFGS: 32 09:43:46 -417.046980 0.009411 BFGS: 33 09:43:48 -417.047000 0.009929 BFGS: 34 09:43:49 -417.047024 0.010088 BFGS: 35 09:43:49 -417.047046 0.009621 BFGS: 36 09:43:50 -417.047061 0.008806 BFGS: 37 09:43:50 -417.047072 0.008094 BFGS: 38 09:43:50 -417.047082 0.007530 BFGS: 39 09:43:51 -417.047097 0.007145 BFGS: 40 09:43:52 -417.047115 0.007023 BFGS: 41 09:43:52 -417.047140 0.007145 BFGS: 42 09:43:52 -417.047173 0.007349 BFGS: 43 09:43:53 -417.047218 0.007352 BFGS: 44 09:43:53 -417.047274 0.007779 BFGS: 45 09:43:53 -417.047336 0.007433 BFGS: 46 09:43:53 -417.047394 0.006602 BFGS: 47 09:43:53 -417.047438 0.005123 BFGS: 48 09:43:54 -417.047469 0.005797 BFGS: 49 09:43:54 -417.047496 0.005964 BFGS: 50 09:43:54 -417.047525 0.004683 BFGS: 51 09:43:54 -417.047553 0.005291 BFGS: 52 09:43:55 -417.047572 0.003496 BFGS: 53 09:43:55 -417.047582 0.002274 BFGS: 54 09:43:55 -417.047589 0.002562 BFGS: 55 09:43:56 -417.047596 0.002843 BFGS: 56 09:43:57 -417.047603 0.003250 BFGS: 57 09:43:57 -417.047610 0.002358 BFGS: 58 09:43:58 -417.047614 0.001401 BFGS: 59 09:43:58 -417.047616 0.000777 BFGS: 60 09:43:58 -417.047616 0.000281 BFGS: 61 09:43:59 -417.047616 0.000144 BFGS: 62 09:43:59 -417.047616 0.000125 BFGS: 63 09:44:00 -417.047616 0.000123 BFGS: 64 09:44:00 -417.047616 0.000118 BFGS: 65 09:44:00 -417.047616 0.000113 BFGS: 66 09:44:01 -417.047616 0.000108 BFGS: 67 09:44:02 -417.047616 0.000101 BFGS: 68 09:44:02 -417.047616 0.000091 BFGS: 69 09:44:02 -417.047616 0.000102 BFGS: 70 09:44:03 -417.047616 0.000115 BFGS: 71 09:44:03 -417.047616 0.000126 BFGS: 72 09:44:03 -417.047616 0.000101 BFGS: 73 09:44:03 -417.047616 0.000076 BFGS: 74 09:44:04 -417.047616 0.000047 BFGS: 75 09:44:04 -417.047616 0.000031 BFGS: 76 09:44:04 -417.047616 0.000018 BFGS: 77 09:44:05 -417.047616 0.000007 BFGS: 78 09:44:05 -417.047616 0.000003 BFGS: 79 09:44:05 -417.047616 0.000001 BFGS: 80 09:44:06 -417.047616 0.000000 BFGS: 81 09:44:06 -417.047616 0.000000 BFGS: 82 09:44:06 -417.047616 0.000000 BFGS: 83 09:44:07 -417.047616 0.000000 BFGS: 84 09:44:07 -417.047616 0.000000 BFGS: 85 09:44:07 -417.047616 0.000000 BFGS: 86 09:44:07 -417.047616 0.000000 Minimization converged after 86 steps. Maximum force component: 7.28016309563262e-09 eV/Angstrom Maximum stress component: 4.61136466310087e-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 = [[7.71041642e-36 1.44720608e-01 2.50000000e-01] [1.02447219e-35 8.55279392e-01 7.50000000e-01] [5.00000000e-01 6.44720608e-01 2.50000000e-01] [5.00000000e-01 3.55279392e-01 7.50000000e-01] [3.96859249e-01 1.38122874e-16 2.58636107e-36] [6.03140751e-01 1.38122874e-16 5.00000000e-01] [8.96859249e-01 5.00000000e-01 2.51020643e-36] [1.03140751e-01 5.00000000e-01 5.00000000e-01] [6.03140751e-01 1.38122874e-16 0.00000000e+00] [3.96859249e-01 1.38122874e-16 5.00000000e-01] [1.03140751e-01 5.00000000e-01 3.96766113e-38] [8.96859249e-01 5.00000000e-01 5.00000000e-01] [1.49263783e-36 7.51865206e-01 5.59726409e-01] [5.39199919e-38 2.48134794e-01 5.97264094e-02] [0.00000000e+00 7.51865206e-01 9.40273591e-01] [0.00000000e+00 2.48134794e-01 4.40273591e-01] [5.00000000e-01 2.51865206e-01 5.59726409e-01] [5.00000000e-01 7.48134794e-01 5.97264094e-02] [5.00000000e-01 2.51865206e-01 9.40273591e-01] [5.00000000e-01 7.48134794e-01 4.40273591e-01] [0.00000000e+00 5.78831115e-01 6.31977688e-01] [3.34250960e-37 4.21168885e-01 1.31977688e-01] [0.00000000e+00 5.78831115e-01 8.68022312e-01] [0.00000000e+00 4.21168885e-01 3.68022312e-01] [5.00000000e-01 7.88311148e-02 6.31977688e-01] [5.00000000e-01 9.21168885e-01 1.31977688e-01] [5.00000000e-01 7.88311148e-02 8.68022312e-01] [5.00000000e-01 9.21168885e-01 3.68022312e-01] [1.15918254e-01 4.48994396e-02 2.50000000e-01] [8.84081746e-01 9.55100560e-01 7.50000000e-01] [8.84081746e-01 4.48994396e-02 2.50000000e-01] [1.15918254e-01 9.55100560e-01 7.50000000e-01] [6.15918254e-01 5.44899440e-01 2.50000000e-01] [3.84081746e-01 4.55100560e-01 7.50000000e-01] [3.84081746e-01 5.44899440e-01 2.50000000e-01] [6.15918254e-01 4.55100560e-01 7.50000000e-01] [4.29563119e-01 3.72298783e-01 2.50000000e-01] [5.70436881e-01 6.27701217e-01 7.50000000e-01] [5.70436881e-01 3.72298783e-01 2.50000000e-01] [4.29563119e-01 6.27701217e-01 7.50000000e-01] [9.29563119e-01 8.72298783e-01 2.50000000e-01] [7.04368812e-02 1.27701217e-01 7.50000000e-01] [7.04368812e-02 8.72298783e-01 2.50000000e-01] [9.29563119e-01 1.27701217e-01 7.50000000e-01] [6.19078905e-01 2.87118227e-01 4.40365223e-01] [3.80921095e-01 7.12881773e-01 9.40365223e-01] [3.80921095e-01 2.87118227e-01 5.96347775e-02] [6.19078905e-01 7.12881773e-01 5.59634777e-01] [1.19078905e-01 7.87118227e-01 4.40365223e-01] [8.80921095e-01 2.12881773e-01 9.40365223e-01] [8.80921095e-01 7.87118227e-01 5.96347775e-02] [1.19078905e-01 2.12881773e-01 5.59634777e-01] [3.80921095e-01 7.12881773e-01 5.59634777e-01] [6.19078905e-01 2.87118227e-01 5.96347775e-02] [6.19078905e-01 7.12881773e-01 9.40365223e-01] [3.80921095e-01 2.87118227e-01 4.40365223e-01] [8.80921095e-01 2.12881773e-01 5.59634777e-01] [1.19078905e-01 7.87118227e-01 5.96347775e-02] [1.19078905e-01 2.12881773e-01 9.40365223e-01] [8.80921095e-01 7.87118227e-01 4.40365223e-01] [6.77016788e-01 1.24983538e-01 3.72479889e-01] [3.22983212e-01 8.75016462e-01 8.72479889e-01] [3.22983212e-01 1.24983538e-01 1.27520111e-01] [6.77016788e-01 8.75016462e-01 6.27520111e-01] [1.77016788e-01 6.24983538e-01 3.72479889e-01] [8.22983212e-01 3.75016462e-01 8.72479889e-01] [8.22983212e-01 6.24983538e-01 1.27520111e-01] [1.77016788e-01 3.75016462e-01 6.27520111e-01] [3.22983212e-01 8.75016462e-01 6.27520111e-01] [6.77016788e-01 1.24983538e-01 1.27520111e-01] [6.77016788e-01 8.75016462e-01 8.72479889e-01] [3.22983212e-01 1.24983538e-01 3.72479889e-01] [8.22983212e-01 3.75016462e-01 6.27520111e-01] [1.77016788e-01 6.24983538e-01 1.27520111e-01] [1.77016788e-01 3.75016462e-01 8.72479889e-01] [8.22983212e-01 6.24983538e-01 3.72479889e-01] [8.08078452e-01 8.20355871e-02 4.41718724e-01] [1.91921548e-01 9.17964413e-01 9.41718724e-01] [1.91921548e-01 8.20355871e-02 5.82812763e-02] [8.08078452e-01 9.17964413e-01 5.58281276e-01] [3.08078452e-01 5.82035587e-01 4.41718724e-01] [6.91921548e-01 4.17964413e-01 9.41718724e-01] [6.91921548e-01 5.82035587e-01 5.82812763e-02] [3.08078452e-01 4.17964413e-01 5.58281276e-01] [1.91921548e-01 9.17964413e-01 5.58281276e-01] [8.08078452e-01 8.20355871e-02 5.82812763e-02] [8.08078452e-01 9.17964413e-01 9.41718724e-01] [1.91921548e-01 8.20355871e-02 4.41718724e-01] [6.91921548e-01 4.17964413e-01 5.58281276e-01] [3.08078452e-01 5.82035587e-01 5.82812763e-02] [3.08078452e-01 4.17964413e-01 9.41718724e-01] [6.91921548e-01 5.82035587e-01 4.41718724e-01]] cellpar = Cell([[16.71902484392177, 4.17261182284807e-37, 0.0], [2.6460559345988173e-37, 12.766814305036366, 0.0], [0.0, 0.0, 9.944501663003443]]) forces = [[-2.06077892e-31 3.88164097e-09 -9.80603573e-31] [ 4.12155784e-31 -3.88164097e-09 4.90301786e-31] [ 8.04510733e-47 3.88164097e-09 -8.58028126e-31] [-8.04510733e-47 -3.88164097e-09 4.90301786e-31] [-1.13920111e-10 -2.84313474e-48 -1.22575447e-31] [ 1.13920111e-10 -3.14726272e-31 -4.90301786e-31] [-1.13920111e-10 2.55715096e-31 -1.22575447e-31] [ 1.13920111e-10 -6.29452543e-31 -4.90301786e-31] [ 1.13920111e-10 2.84313474e-48 0.00000000e+00] [-1.13920111e-10 3.14726272e-31 0.00000000e+00] [ 1.13920111e-10 -2.36044704e-31 1.22575447e-31] [-1.13920111e-10 -2.84313474e-48 0.00000000e+00] [-5.05473187e-47 -2.43883065e-09 4.41335651e-09] [ 5.05473187e-47 2.43883065e-09 4.41335651e-09] [-5.05473187e-47 -2.43883065e-09 -4.41335651e-09] [ 5.05473187e-47 2.43883065e-09 -4.41335651e-09] [-5.05473187e-47 -2.43883065e-09 4.41335651e-09] [ 5.05473187e-47 2.43883065e-09 4.41335651e-09] [-5.05473187e-47 -2.43883065e-09 -4.41335651e-09] [ 5.05473187e-47 2.43883065e-09 -4.41335651e-09] [ 2.06077892e-31 3.83327807e-09 6.74756230e-10] [-2.06077892e-31 -3.83327807e-09 6.74756230e-10] [ 2.06077892e-31 3.83327807e-09 -6.74756230e-10] [-7.94487014e-47 -3.83327807e-09 -6.74756230e-10] [ 2.06077892e-31 3.83327807e-09 6.74756230e-10] [-2.06077892e-31 -3.83327807e-09 6.74756230e-10] [ 2.06077892e-31 3.83327807e-09 -6.74756230e-10] [-7.94487014e-47 -3.83327807e-09 -6.74756230e-10] [ 3.81010510e-11 9.07568330e-10 -3.98370202e-31] [-3.81010510e-11 -9.07568330e-10 4.90301786e-31] [-3.81010510e-11 9.07568330e-10 -3.06438617e-32] [ 3.81010510e-11 -9.07568330e-10 4.90301786e-31] [ 3.81010510e-11 9.07568330e-10 -2.75794755e-31] [-3.81010510e-11 -9.07568330e-10 4.90301786e-31] [-3.81010510e-11 9.07568330e-10 -2.45150893e-31] [ 3.81010510e-11 -9.07568330e-10 4.90301786e-31] [ 7.28016310e-09 3.26754895e-10 -9.80603573e-31] [-7.28016310e-09 -3.26754895e-10 -4.90301786e-31] [-7.28016310e-09 3.26754895e-10 -2.94181072e-30] [ 7.28016310e-09 -3.26754895e-10 9.80603573e-31] [ 7.28016310e-09 3.26754895e-10 9.80603573e-31] [-7.28016310e-09 -3.26754895e-10 -1.47090536e-30] [-7.28016310e-09 3.26754895e-10 9.80603573e-31] [ 7.28016310e-09 -3.26754895e-10 -1.47090536e-30] [ 1.96126052e-09 -1.70040924e-09 2.06937891e-10] [-1.96126052e-09 1.70040924e-09 2.06937891e-10] [-1.96126052e-09 -1.70040924e-09 -2.06937891e-10] [ 1.96126052e-09 1.70040924e-09 -2.06937891e-10] [ 1.96126052e-09 -1.70040924e-09 2.06937891e-10] [-1.96126052e-09 1.70040924e-09 2.06937891e-10] [-1.96126052e-09 -1.70040924e-09 -2.06937891e-10] [ 1.96126052e-09 1.70040924e-09 -2.06937891e-10] [-1.96126052e-09 1.70040924e-09 -2.06937891e-10] [ 1.96126052e-09 -1.70040924e-09 -2.06937891e-10] [ 1.96126052e-09 1.70040924e-09 2.06937891e-10] [-1.96126052e-09 -1.70040924e-09 2.06937891e-10] [-1.96126052e-09 1.70040924e-09 -2.06937891e-10] [ 1.96126052e-09 -1.70040924e-09 -2.06937891e-10] [ 1.96126052e-09 1.70040924e-09 2.06937891e-10] [-1.96126052e-09 -1.70040924e-09 2.06937891e-10] [ 3.37240941e-09 3.01352584e-10 3.26039113e-09] [-3.37240941e-09 -3.01352584e-10 3.26039113e-09] [-3.37240941e-09 3.01352584e-10 -3.26039113e-09] [ 3.37240941e-09 -3.01352584e-10 -3.26039113e-09] [ 3.37240941e-09 3.01352584e-10 3.26039113e-09] [-3.37240941e-09 -3.01352584e-10 3.26039113e-09] [-3.37240941e-09 3.01352584e-10 -3.26039113e-09] [ 3.37240941e-09 -3.01352584e-10 -3.26039113e-09] [-3.37240941e-09 -3.01352584e-10 -3.26039113e-09] [ 3.37240941e-09 3.01352584e-10 -3.26039113e-09] [ 3.37240941e-09 -3.01352584e-10 3.26039113e-09] [-3.37240941e-09 3.01352584e-10 3.26039113e-09] [-3.37240941e-09 -3.01352584e-10 -3.26039113e-09] [ 3.37240941e-09 3.01352584e-10 -3.26039113e-09] [ 3.37240941e-09 -3.01352584e-10 3.26039113e-09] [-3.37240941e-09 3.01352584e-10 3.26039113e-09] [-4.41945854e-09 2.80984921e-09 -2.22297379e-09] [ 4.41945854e-09 -2.80984921e-09 -2.22297379e-09] [ 4.41945854e-09 2.80984921e-09 2.22297379e-09] [-4.41945854e-09 -2.80984921e-09 2.22297379e-09] [-4.41945854e-09 2.80984921e-09 -2.22297379e-09] [ 4.41945854e-09 -2.80984921e-09 -2.22297379e-09] [ 4.41945854e-09 2.80984921e-09 2.22297379e-09] [-4.41945854e-09 -2.80984921e-09 2.22297379e-09] [ 4.41945854e-09 -2.80984921e-09 2.22297379e-09] [-4.41945854e-09 2.80984921e-09 2.22297379e-09] [-4.41945854e-09 -2.80984921e-09 -2.22297379e-09] [ 4.41945854e-09 2.80984921e-09 -2.22297379e-09] [ 4.41945854e-09 -2.80984921e-09 2.22297379e-09] [-4.41945854e-09 2.80984921e-09 2.22297379e-09] [-4.41945854e-09 -2.80984921e-09 -2.22297379e-09] [ 4.41945854e-09 2.80984921e-09 -2.22297379e-09]] stress = [ 4.00346720e-11 4.61136466e-11 -3.10648925e-11 0.00000000e+00 0.00000000e+00 9.23946783e-34] energy per atom = -4.533126264209534 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0