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: MEAM_LAMMPS_Lee_2007_Si__MO_774917820956_001 ==== 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 16:56:25 -413.620942 0.909984 BFGS: 1 16:56:25 -413.783934 0.481286 BFGS: 2 16:56:25 -413.870199 0.360194 BFGS: 3 16:56:25 -413.880212 0.359136 BFGS: 4 16:56:25 -413.918309 0.351044 BFGS: 5 16:56:25 -413.936694 0.343181 BFGS: 6 16:56:25 -413.962910 0.327601 BFGS: 7 16:56:26 -413.988457 0.310251 BFGS: 8 16:56:26 -414.015138 0.292161 BFGS: 9 16:56:26 -414.042364 0.273791 BFGS: 10 16:56:26 -414.069257 0.255323 BFGS: 11 16:56:26 -414.095151 0.236832 BFGS: 12 16:56:26 -414.119646 0.218349 BFGS: 13 16:56:26 -414.142549 0.199891 BFGS: 14 16:56:26 -414.163797 0.181470 BFGS: 15 16:56:26 -414.183399 0.163095 BFGS: 16 16:56:26 -414.201398 0.145590 BFGS: 17 16:56:26 -414.217860 0.129818 BFGS: 18 16:56:27 -414.232857 0.112307 BFGS: 19 16:56:27 -414.246471 0.109710 BFGS: 20 16:56:27 -414.258792 0.110564 BFGS: 21 16:56:27 -414.269927 0.107856 BFGS: 22 16:56:27 -414.280022 0.098697 BFGS: 23 16:56:28 -414.289311 0.076185 BFGS: 24 16:56:28 -414.295158 0.062058 BFGS: 25 16:56:29 -414.300755 0.042317 BFGS: 26 16:56:29 -414.303391 0.037958 BFGS: 27 16:56:29 -414.304941 0.039924 BFGS: 28 16:56:29 -414.306547 0.040398 BFGS: 29 16:56:30 -414.308222 0.034983 BFGS: 30 16:56:30 -414.309266 0.026923 BFGS: 31 16:56:30 -414.309717 0.022150 BFGS: 32 16:56:30 -414.309975 0.021935 BFGS: 33 16:56:30 -414.310212 0.021309 BFGS: 34 16:56:30 -414.310385 0.022921 BFGS: 35 16:56:30 -414.310491 0.023993 BFGS: 36 16:56:30 -414.310570 0.023947 BFGS: 37 16:56:30 -414.310648 0.022792 BFGS: 38 16:56:31 -414.310726 0.020882 BFGS: 39 16:56:31 -414.310813 0.019155 BFGS: 40 16:56:31 -414.310937 0.019777 BFGS: 41 16:56:31 -414.311132 0.019133 BFGS: 42 16:56:31 -414.311404 0.016731 BFGS: 43 16:56:31 -414.311710 0.016571 BFGS: 44 16:56:31 -414.312009 0.018365 BFGS: 45 16:56:31 -414.312303 0.016565 BFGS: 46 16:56:31 -414.312593 0.013020 BFGS: 47 16:56:31 -414.312823 0.015129 BFGS: 48 16:56:31 -414.312959 0.013285 BFGS: 49 16:56:31 -414.313039 0.009166 BFGS: 50 16:56:32 -414.313104 0.005860 BFGS: 51 16:56:32 -414.313164 0.006599 BFGS: 52 16:56:32 -414.313214 0.006889 BFGS: 53 16:56:32 -414.313257 0.006310 BFGS: 54 16:56:32 -414.313291 0.004062 BFGS: 55 16:56:32 -414.313310 0.001935 BFGS: 56 16:56:32 -414.313317 0.001405 BFGS: 57 16:56:32 -414.313319 0.000942 BFGS: 58 16:56:32 -414.313320 0.000490 BFGS: 59 16:56:33 -414.313320 0.000206 BFGS: 60 16:56:33 -414.313320 0.000149 BFGS: 61 16:56:33 -414.313320 0.000136 BFGS: 62 16:56:33 -414.313320 0.000134 BFGS: 63 16:56:33 -414.313320 0.000136 BFGS: 64 16:56:33 -414.313320 0.000136 BFGS: 65 16:56:33 -414.313320 0.000136 BFGS: 66 16:56:33 -414.313320 0.000133 BFGS: 67 16:56:33 -414.313320 0.000124 BFGS: 68 16:56:33 -414.313320 0.000108 BFGS: 69 16:56:33 -414.313320 0.000108 BFGS: 70 16:56:33 -414.313320 0.000093 BFGS: 71 16:56:33 -414.313320 0.000079 BFGS: 72 16:56:34 -414.313320 0.000094 BFGS: 73 16:56:34 -414.313320 0.000098 BFGS: 74 16:56:34 -414.313320 0.000066 BFGS: 75 16:56:34 -414.313320 0.000038 BFGS: 76 16:56:34 -414.313320 0.000030 BFGS: 77 16:56:34 -414.313320 0.000017 BFGS: 78 16:56:34 -414.313320 0.000014 BFGS: 79 16:56:34 -414.313320 0.000010 BFGS: 80 16:56:34 -414.313320 0.000004 BFGS: 81 16:56:34 -414.313320 0.000001 BFGS: 82 16:56:34 -414.313320 0.000000 BFGS: 83 16:56:34 -414.313320 0.000000 BFGS: 84 16:56:35 -414.313320 0.000000 BFGS: 85 16:56:35 -414.313320 0.000000 BFGS: 86 16:56:35 -414.313320 0.000000 BFGS: 87 16:56:35 -414.313320 0.000000 BFGS: 88 16:56:35 -414.313320 0.000000 BFGS: 89 16:56:35 -414.313320 0.000000 BFGS: 90 16:56:35 -414.313320 0.000000 BFGS: 91 16:56:36 -414.313320 0.000000 BFGS: 92 16:56:36 -414.313320 0.000000 Minimization converged after 92 steps. Maximum force component: 8.056771248418637e-09 eV/Angstrom Maximum stress component: 3.4343925381462054e-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 1.43750913e-01 2.50000000e-01] [2.40876832e-35 8.56249087e-01 7.50000000e-01] [5.00000000e-01 6.43750913e-01 2.50000000e-01] [5.00000000e-01 3.56249087e-01 7.50000000e-01] [3.97333218e-01 1.38122874e-16 0.00000000e+00] [6.02666782e-01 1.38122874e-16 5.00000000e-01] [8.97333218e-01 5.00000000e-01 0.00000000e+00] [1.02666782e-01 5.00000000e-01 5.00000000e-01] [6.02666782e-01 1.38122874e-16 0.00000000e+00] [3.97333218e-01 1.38122874e-16 5.00000000e-01] [1.02666782e-01 5.00000000e-01 0.00000000e+00] [8.97333218e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 7.52653588e-01 5.59781741e-01] [6.54087290e-37 2.47346412e-01 5.97817411e-02] [3.18034071e-37 7.52653588e-01 9.40218259e-01] [0.00000000e+00 2.47346412e-01 4.40218259e-01] [5.00000000e-01 2.52653588e-01 5.59781741e-01] [5.00000000e-01 7.47346412e-01 5.97817411e-02] [5.00000000e-01 2.52653588e-01 9.40218259e-01] [5.00000000e-01 7.47346412e-01 4.40218259e-01] [0.00000000e+00 5.81062309e-01 6.32919768e-01] [0.00000000e+00 4.18937691e-01 1.32919768e-01] [0.00000000e+00 5.81062309e-01 8.67080232e-01] [5.30880429e-37 4.18937691e-01 3.67080232e-01] [5.00000000e-01 8.10623086e-02 6.32919768e-01] [5.00000000e-01 9.18937691e-01 1.32919768e-01] [5.00000000e-01 8.10623086e-02 8.67080232e-01] [5.00000000e-01 9.18937691e-01 3.67080232e-01] [1.16357868e-01 4.44205939e-02 2.50000000e-01] [8.83642132e-01 9.55579406e-01 7.50000000e-01] [8.83642132e-01 4.44205939e-02 2.50000000e-01] [1.16357868e-01 9.55579406e-01 7.50000000e-01] [6.16357868e-01 5.44420594e-01 2.50000000e-01] [3.83642132e-01 4.55579406e-01 7.50000000e-01] [3.83642132e-01 5.44420594e-01 2.50000000e-01] [6.16357868e-01 4.55579406e-01 7.50000000e-01] [4.29392107e-01 3.71932570e-01 2.50000000e-01] [5.70607893e-01 6.28067430e-01 7.50000000e-01] [5.70607893e-01 3.71932570e-01 2.50000000e-01] [4.29392107e-01 6.28067430e-01 7.50000000e-01] [9.29392107e-01 8.71932570e-01 2.50000000e-01] [7.06078928e-02 1.28067430e-01 7.50000000e-01] [7.06078928e-02 8.71932570e-01 2.50000000e-01] [9.29392107e-01 1.28067430e-01 7.50000000e-01] [6.19928180e-01 2.86970439e-01 4.40769362e-01] [3.80071820e-01 7.13029561e-01 9.40769362e-01] [3.80071820e-01 2.86970439e-01 5.92306380e-02] [6.19928180e-01 7.13029561e-01 5.59230638e-01] [1.19928180e-01 7.86970439e-01 4.40769362e-01] [8.80071820e-01 2.13029561e-01 9.40769362e-01] [8.80071820e-01 7.86970439e-01 5.92306380e-02] [1.19928180e-01 2.13029561e-01 5.59230638e-01] [3.80071820e-01 7.13029561e-01 5.59230638e-01] [6.19928180e-01 2.86970439e-01 5.92306380e-02] [6.19928180e-01 7.13029561e-01 9.40769362e-01] [3.80071820e-01 2.86970439e-01 4.40769362e-01] [8.80071820e-01 2.13029561e-01 5.59230638e-01] [1.19928180e-01 7.86970439e-01 5.92306380e-02] [1.19928180e-01 2.13029561e-01 9.40769362e-01] [8.80071820e-01 7.86970439e-01 4.40769362e-01] [6.75814001e-01 1.24303742e-01 3.72618891e-01] [3.24185999e-01 8.75696258e-01 8.72618891e-01] [3.24185999e-01 1.24303742e-01 1.27381109e-01] [6.75814001e-01 8.75696258e-01 6.27381109e-01] [1.75814001e-01 6.24303742e-01 3.72618891e-01] [8.24185999e-01 3.75696258e-01 8.72618891e-01] [8.24185999e-01 6.24303742e-01 1.27381109e-01] [1.75814001e-01 3.75696258e-01 6.27381109e-01] [3.24185999e-01 8.75696258e-01 6.27381109e-01] [6.75814001e-01 1.24303742e-01 1.27381109e-01] [6.75814001e-01 8.75696258e-01 8.72618891e-01] [3.24185999e-01 1.24303742e-01 3.72618891e-01] [8.24185999e-01 3.75696258e-01 6.27381109e-01] [1.75814001e-01 6.24303742e-01 1.27381109e-01] [1.75814001e-01 3.75696258e-01 8.72618891e-01] [8.24185999e-01 6.24303742e-01 3.72618891e-01] [8.07145378e-01 8.30299226e-02 4.42005639e-01] [1.92854622e-01 9.16970077e-01 9.42005639e-01] [1.92854622e-01 8.30299226e-02 5.79943610e-02] [8.07145378e-01 9.16970077e-01 5.57994361e-01] [3.07145378e-01 5.83029923e-01 4.42005639e-01] [6.92854622e-01 4.16970077e-01 9.42005639e-01] [6.92854622e-01 5.83029923e-01 5.79943610e-02] [3.07145378e-01 4.16970077e-01 5.57994361e-01] [1.92854622e-01 9.16970077e-01 5.57994361e-01] [8.07145378e-01 8.30299226e-02 5.79943610e-02] [8.07145378e-01 9.16970077e-01 9.42005639e-01] [1.92854622e-01 8.30299226e-02 4.42005639e-01] [6.92854622e-01 4.16970077e-01 5.57994361e-01] [3.07145378e-01 5.83029923e-01 5.79943610e-02] [3.07145378e-01 4.16970077e-01 9.42005639e-01] [6.92854622e-01 5.83029923e-01 4.42005639e-01]] cellpar = Cell([[16.674330126661932, 2.345316914076219e-37, 0.0], [-4.315990357270681e-39, 12.769787804700622, 0.0], [0.0, 0.0, 9.900337946696883]]) forces = [[-1.45335439e-49 4.30006225e-10 0.00000000e+00] [ 1.45335439e-49 -4.30006225e-10 -1.22031087e-31] [-1.45335439e-49 4.30006225e-10 0.00000000e+00] [ 1.45335439e-49 -4.30006225e-10 -2.44062174e-31] [-4.91982886e-09 6.29599148e-31 0.00000000e+00] [ 4.91982886e-09 -3.14799574e-31 0.00000000e+00] [-4.91982886e-09 -3.14799574e-31 0.00000000e+00] [ 4.91982886e-09 -2.36099680e-31 0.00000000e+00] [ 4.91982886e-09 6.91995285e-47 0.00000000e+00] [-4.91982886e-09 -3.14799574e-31 2.44062174e-31] [ 4.91982886e-09 6.91995285e-47 0.00000000e+00] [-4.91982886e-09 -3.93499467e-31 2.44062174e-31] [-2.72306381e-48 8.05677125e-09 4.52104222e-11] [ 2.72306381e-48 -8.05677125e-09 4.52104222e-11] [-2.72306381e-48 8.05677125e-09 -4.52104222e-11] [ 2.72306381e-48 -8.05677125e-09 -4.52104222e-11] [-2.72306381e-48 8.05677125e-09 4.52104222e-11] [ 2.72306381e-48 -8.05677125e-09 4.52104222e-11] [-2.72306381e-48 8.05677125e-09 -4.52104222e-11] [ 2.72306381e-48 -8.05677125e-09 -4.52104222e-11] [ 1.23598193e-48 -3.65691897e-09 -7.09289565e-09] [-1.23598193e-48 3.65691897e-09 -7.09289565e-09] [ 1.23598193e-48 -3.65691897e-09 7.09289565e-09] [-1.23598193e-48 3.65691897e-09 7.09289565e-09] [ 1.23598193e-48 -3.65691897e-09 -7.09289565e-09] [-1.23598193e-48 3.65691897e-09 -7.09289565e-09] [ 1.23598193e-48 -3.65691897e-09 7.09289565e-09] [-1.23598193e-48 3.65691897e-09 7.09289565e-09] [-5.12014264e-09 3.68004480e-09 2.44062174e-31] [ 5.12014264e-09 -3.68004480e-09 -2.44062174e-31] [ 5.12014264e-09 3.68004480e-09 2.44062174e-31] [-5.12014264e-09 -3.68004480e-09 -1.22031087e-31] [-5.12014264e-09 3.68004480e-09 2.44062174e-31] [ 5.12014264e-09 -3.68004480e-09 -1.22031087e-31] [ 5.12014264e-09 3.68004480e-09 2.44062174e-31] [-5.12014264e-09 -3.68004480e-09 -2.44062174e-31] [-2.16351495e-09 -3.56681530e-09 0.00000000e+00] [ 2.16351495e-09 3.56681530e-09 1.22031087e-31] [ 2.16351495e-09 -3.56681530e-09 0.00000000e+00] [-2.16351495e-09 3.56681530e-09 -1.22031087e-31] [-2.16351495e-09 -3.56681530e-09 0.00000000e+00] [ 2.16351495e-09 3.56681530e-09 0.00000000e+00] [ 2.16351495e-09 -3.56681530e-09 0.00000000e+00] [-2.16351495e-09 3.56681530e-09 1.22031087e-31] [ 1.52145550e-10 6.15910061e-10 5.74032662e-11] [-1.52145550e-10 -6.15910061e-10 5.74032662e-11] [-1.52145550e-10 6.15910061e-10 -5.74032662e-11] [ 1.52145550e-10 -6.15910061e-10 -5.74032662e-11] [ 1.52145550e-10 6.15910061e-10 5.74032662e-11] [-1.52145550e-10 -6.15910061e-10 5.74032662e-11] [-1.52145550e-10 6.15910061e-10 -5.74032662e-11] [ 1.52145550e-10 -6.15910061e-10 -5.74032662e-11] [-1.52145550e-10 -6.15910061e-10 -5.74032662e-11] [ 1.52145550e-10 6.15910061e-10 -5.74032662e-11] [ 1.52145550e-10 -6.15910061e-10 5.74032662e-11] [-1.52145550e-10 6.15910061e-10 5.74032662e-11] [-1.52145550e-10 -6.15910061e-10 -5.74032662e-11] [ 1.52145550e-10 6.15910061e-10 -5.74032662e-11] [ 1.52145550e-10 -6.15910061e-10 5.74032662e-11] [-1.52145550e-10 6.15910061e-10 5.74032662e-11] [-3.84492421e-09 -1.29435013e-09 6.04149903e-09] [ 3.84492421e-09 1.29435013e-09 6.04149903e-09] [ 3.84492421e-09 -1.29435013e-09 -6.04149903e-09] [-3.84492421e-09 1.29435013e-09 -6.04149903e-09] [-3.84492421e-09 -1.29435013e-09 6.04149903e-09] [ 3.84492421e-09 1.29435013e-09 6.04149903e-09] [ 3.84492421e-09 -1.29435013e-09 -6.04149903e-09] [-3.84492421e-09 1.29435013e-09 -6.04149903e-09] [ 3.84492421e-09 1.29435013e-09 -6.04149903e-09] [-3.84492421e-09 -1.29435013e-09 -6.04149903e-09] [-3.84492421e-09 1.29435013e-09 6.04149903e-09] [ 3.84492421e-09 -1.29435013e-09 6.04149903e-09] [ 3.84492421e-09 1.29435013e-09 -6.04149903e-09] [-3.84492421e-09 -1.29435013e-09 -6.04149903e-09] [-3.84492421e-09 1.29435013e-09 6.04149903e-09] [ 3.84492421e-09 -1.29435013e-09 6.04149903e-09] [ 9.21267330e-10 -1.32444878e-09 6.29440087e-09] [-9.21267330e-10 1.32444878e-09 6.29440087e-09] [-9.21267330e-10 -1.32444878e-09 -6.29440087e-09] [ 9.21267330e-10 1.32444878e-09 -6.29440087e-09] [ 9.21267330e-10 -1.32444878e-09 6.29440087e-09] [-9.21267330e-10 1.32444878e-09 6.29440087e-09] [-9.21267330e-10 -1.32444878e-09 -6.29440087e-09] [ 9.21267330e-10 1.32444878e-09 -6.29440087e-09] [-9.21267330e-10 1.32444878e-09 -6.29440087e-09] [ 9.21267330e-10 -1.32444878e-09 -6.29440087e-09] [ 9.21267330e-10 1.32444878e-09 6.29440087e-09] [-9.21267330e-10 -1.32444878e-09 6.29440087e-09] [-9.21267330e-10 1.32444878e-09 -6.29440087e-09] [ 9.21267330e-10 -1.32444878e-09 -6.29440087e-09] [ 9.21267330e-10 1.32444878e-09 6.29440087e-09] [-9.21267330e-10 -1.32444878e-09 6.29440087e-09]] stress = [ 1.16472044e-11 1.24416510e-11 -3.43439254e-11 0.00000000e+00 0.00000000e+00 1.47027757e-51] energy per atom = -4.503405654624914 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0