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 01:06:13 -413.620942 0.909984 BFGS: 1 01:06:13 -413.783934 0.481286 BFGS: 2 01:06:13 -413.870199 0.360194 BFGS: 3 01:06:13 -413.880212 0.359136 BFGS: 4 01:06:14 -413.918309 0.351044 BFGS: 5 01:06:14 -413.936694 0.343181 BFGS: 6 01:06:14 -413.962910 0.327601 BFGS: 7 01:06:14 -413.988457 0.310251 BFGS: 8 01:06:14 -414.015138 0.292161 BFGS: 9 01:06:14 -414.042364 0.273791 BFGS: 10 01:06:15 -414.069257 0.255323 BFGS: 11 01:06:15 -414.095151 0.236832 BFGS: 12 01:06:15 -414.119646 0.218349 BFGS: 13 01:06:15 -414.142549 0.199891 BFGS: 14 01:06:15 -414.163797 0.181470 BFGS: 15 01:06:16 -414.183399 0.163095 BFGS: 16 01:06:16 -414.201398 0.145590 BFGS: 17 01:06:16 -414.217860 0.129818 BFGS: 18 01:06:16 -414.232857 0.112307 BFGS: 19 01:06:16 -414.246471 0.109710 BFGS: 20 01:06:16 -414.258792 0.110564 BFGS: 21 01:06:16 -414.269927 0.107856 BFGS: 22 01:06:17 -414.280022 0.098697 BFGS: 23 01:06:17 -414.289311 0.076185 BFGS: 24 01:06:17 -414.295158 0.062058 BFGS: 25 01:06:17 -414.300755 0.042317 BFGS: 26 01:06:17 -414.303391 0.037958 BFGS: 27 01:06:17 -414.304941 0.039924 BFGS: 28 01:06:17 -414.306547 0.040398 BFGS: 29 01:06:17 -414.308222 0.034983 BFGS: 30 01:06:18 -414.309266 0.026923 BFGS: 31 01:06:18 -414.309717 0.022150 BFGS: 32 01:06:18 -414.309975 0.021935 BFGS: 33 01:06:18 -414.310212 0.021309 BFGS: 34 01:06:18 -414.310385 0.022921 BFGS: 35 01:06:19 -414.310491 0.023993 BFGS: 36 01:06:19 -414.310570 0.023947 BFGS: 37 01:06:19 -414.310648 0.022792 BFGS: 38 01:06:19 -414.310726 0.020882 BFGS: 39 01:06:19 -414.310813 0.019155 BFGS: 40 01:06:19 -414.310937 0.019777 BFGS: 41 01:06:20 -414.311132 0.019133 BFGS: 42 01:06:20 -414.311404 0.016731 BFGS: 43 01:06:20 -414.311710 0.016571 BFGS: 44 01:06:20 -414.312009 0.018365 BFGS: 45 01:06:20 -414.312303 0.016565 BFGS: 46 01:06:20 -414.312593 0.013020 BFGS: 47 01:06:20 -414.312823 0.015129 BFGS: 48 01:06:21 -414.312959 0.013285 BFGS: 49 01:06:21 -414.313039 0.009166 BFGS: 50 01:06:21 -414.313104 0.005860 BFGS: 51 01:06:21 -414.313164 0.006599 BFGS: 52 01:06:21 -414.313214 0.006889 BFGS: 53 01:06:21 -414.313257 0.006310 BFGS: 54 01:06:21 -414.313291 0.004062 BFGS: 55 01:06:22 -414.313310 0.001935 BFGS: 56 01:06:22 -414.313317 0.001405 BFGS: 57 01:06:22 -414.313319 0.000942 BFGS: 58 01:06:22 -414.313320 0.000490 BFGS: 59 01:06:22 -414.313320 0.000206 BFGS: 60 01:06:22 -414.313320 0.000149 BFGS: 61 01:06:22 -414.313320 0.000136 BFGS: 62 01:06:23 -414.313320 0.000134 BFGS: 63 01:06:23 -414.313320 0.000136 BFGS: 64 01:06:23 -414.313320 0.000136 BFGS: 65 01:06:23 -414.313320 0.000136 BFGS: 66 01:06:23 -414.313320 0.000133 BFGS: 67 01:06:23 -414.313320 0.000124 BFGS: 68 01:06:24 -414.313320 0.000108 BFGS: 69 01:06:24 -414.313320 0.000108 BFGS: 70 01:06:24 -414.313320 0.000093 BFGS: 71 01:06:24 -414.313320 0.000079 BFGS: 72 01:06:24 -414.313320 0.000094 BFGS: 73 01:06:24 -414.313320 0.000098 BFGS: 74 01:06:25 -414.313320 0.000066 BFGS: 75 01:06:25 -414.313320 0.000038 BFGS: 76 01:06:25 -414.313320 0.000030 BFGS: 77 01:06:25 -414.313320 0.000017 BFGS: 78 01:06:25 -414.313320 0.000014 BFGS: 79 01:06:25 -414.313320 0.000010 BFGS: 80 01:06:26 -414.313320 0.000004 BFGS: 81 01:06:26 -414.313320 0.000001 BFGS: 82 01:06:26 -414.313320 0.000000 BFGS: 83 01:06:26 -414.313320 0.000000 BFGS: 84 01:06:26 -414.313320 0.000000 BFGS: 85 01:06:26 -414.313320 0.000000 BFGS: 86 01:06:26 -414.313320 0.000000 BFGS: 87 01:06:27 -414.313320 0.000000 BFGS: 88 01:06:27 -414.313320 0.000000 BFGS: 89 01:06:27 -414.313320 0.000000 BFGS: 90 01:06:27 -414.313320 0.000000 BFGS: 91 01:06:27 -414.313320 0.000000 BFGS: 92 01:06:27 -414.313320 0.000000 Minimization converged after 92 steps. Maximum force component: 8.056776534121068e-09 eV/Angstrom Maximum stress component: 3.434380319696119e-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] [0.00000000e+00 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 2.78709839e-36] [6.02666782e-01 1.38122874e-16 5.00000000e-01] [8.97333218e-01 5.00000000e-01 1.64231778e-36] [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 1.43272567e-36] [8.97333218e-01 5.00000000e-01 5.00000000e-01] [7.27085098e-37 7.52653588e-01 5.59781741e-01] [1.13893324e-37 2.47346412e-01 5.97817411e-02] [0.00000000e+00 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] [4.73393687e-37 5.81062309e-01 6.32919768e-01] [0.00000000e+00 4.18937691e-01 1.32919768e-01] [0.00000000e+00 5.81062309e-01 8.67080232e-01] [1.56569064e-36 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, -5.37700721251751e-37, 0.0], [8.922860137725082e-37, 12.769787804700623, 0.0], [0.0, 0.0, 9.900337946696883]]) forces = [[ 3.00462127e-47 4.30000868e-10 0.00000000e+00] [-3.00462127e-47 -4.30000868e-10 0.00000000e+00] [ 3.00462127e-47 4.30000868e-10 0.00000000e+00] [-3.00462127e-47 -4.30000868e-10 0.00000000e+00] [-4.91982917e-09 -3.14799574e-31 0.00000000e+00] [ 4.91982917e-09 6.29599148e-31 0.00000000e+00] [-4.91982917e-09 1.57399787e-31 0.00000000e+00] [ 4.91982917e-09 9.44398722e-31 0.00000000e+00] [ 4.91982917e-09 3.14799574e-31 0.00000000e+00] [-4.91982917e-09 -6.29599148e-31 0.00000000e+00] [ 4.91982917e-09 1.57399787e-31 0.00000000e+00] [-4.91982917e-09 -6.29599148e-31 0.00000000e+00] [ 5.62965425e-46 8.05677653e-09 4.52064948e-11] [-5.62965425e-46 -8.05677653e-09 4.52064948e-11] [ 5.62965425e-46 8.05677653e-09 -4.52064948e-11] [-5.62965425e-46 -8.05677653e-09 -4.52064948e-11] [ 5.62965425e-46 8.05677653e-09 4.52064948e-11] [-5.62965425e-46 -8.05677653e-09 4.52064948e-11] [ 5.62965425e-46 8.05677653e-09 -4.52064948e-11] [-5.62965425e-46 -8.05677653e-09 -4.52064948e-11] [-2.55526888e-46 -3.65692625e-09 -7.09289952e-09] [ 2.55526888e-46 3.65692625e-09 -7.09289952e-09] [-2.55526888e-46 -3.65692625e-09 7.09289952e-09] [ 2.55526888e-46 3.65692625e-09 7.09289952e-09] [-2.55526888e-46 -3.65692625e-09 -7.09289952e-09] [ 2.55526888e-46 3.65692625e-09 -7.09289952e-09] [-2.55526888e-46 -3.65692625e-09 7.09289952e-09] [ 2.55526888e-46 3.65692625e-09 7.09289952e-09] [-5.12014960e-09 3.68004613e-09 0.00000000e+00] [ 5.12014960e-09 -3.68004613e-09 0.00000000e+00] [ 5.12014960e-09 3.68004613e-09 0.00000000e+00] [-5.12014960e-09 -3.68004613e-09 0.00000000e+00] [-5.12014960e-09 3.68004613e-09 0.00000000e+00] [ 5.12014960e-09 -3.68004613e-09 0.00000000e+00] [ 5.12014960e-09 3.68004613e-09 0.00000000e+00] [-5.12014960e-09 -3.68004613e-09 -2.44062174e-31] [-2.16354471e-09 -3.56682221e-09 0.00000000e+00] [ 2.16354471e-09 3.56682221e-09 1.22031087e-31] [ 2.16354471e-09 -3.56682221e-09 0.00000000e+00] [-2.16354471e-09 3.56682221e-09 -1.22031087e-31] [-2.16354471e-09 -3.56682221e-09 0.00000000e+00] [ 2.16354471e-09 3.56682221e-09 0.00000000e+00] [ 2.16354471e-09 -3.56682221e-09 0.00000000e+00] [-2.16354471e-09 3.56682221e-09 1.22031087e-31] [ 1.52126351e-10 6.15914377e-10 5.73940721e-11] [-1.52126351e-10 -6.15914377e-10 5.73940721e-11] [-1.52126351e-10 6.15914377e-10 -5.73940721e-11] [ 1.52126351e-10 -6.15914377e-10 -5.73940721e-11] [ 1.52126351e-10 6.15914377e-10 5.73940721e-11] [-1.52126351e-10 -6.15914377e-10 5.73940721e-11] [-1.52126351e-10 6.15914377e-10 -5.73940721e-11] [ 1.52126351e-10 -6.15914377e-10 -5.73940721e-11] [-1.52126351e-10 -6.15914377e-10 -5.73940721e-11] [ 1.52126351e-10 6.15914377e-10 -5.73940721e-11] [ 1.52126351e-10 -6.15914377e-10 5.73940721e-11] [-1.52126351e-10 6.15914377e-10 5.73940721e-11] [-1.52126351e-10 -6.15914377e-10 -5.73940721e-11] [ 1.52126351e-10 6.15914377e-10 -5.73940721e-11] [ 1.52126351e-10 -6.15914377e-10 5.73940721e-11] [-1.52126351e-10 6.15914377e-10 5.73940721e-11] [-3.84491997e-09 -1.29435787e-09 6.04150950e-09] [ 3.84491997e-09 1.29435787e-09 6.04150950e-09] [ 3.84491997e-09 -1.29435787e-09 -6.04150950e-09] [-3.84491997e-09 1.29435787e-09 -6.04150950e-09] [-3.84491997e-09 -1.29435787e-09 6.04150950e-09] [ 3.84491997e-09 1.29435787e-09 6.04150950e-09] [ 3.84491997e-09 -1.29435787e-09 -6.04150950e-09] [-3.84491997e-09 1.29435787e-09 -6.04150950e-09] [ 3.84491997e-09 1.29435787e-09 -6.04150950e-09] [-3.84491997e-09 -1.29435787e-09 -6.04150950e-09] [-3.84491997e-09 1.29435787e-09 6.04150950e-09] [ 3.84491997e-09 -1.29435787e-09 6.04150950e-09] [ 3.84491997e-09 1.29435787e-09 -6.04150950e-09] [-3.84491997e-09 -1.29435787e-09 -6.04150950e-09] [-3.84491997e-09 1.29435787e-09 6.04150950e-09] [ 3.84491997e-09 -1.29435787e-09 6.04150950e-09] [ 9.21259265e-10 -1.32445108e-09 6.29438980e-09] [-9.21259265e-10 1.32445108e-09 6.29438980e-09] [-9.21259265e-10 -1.32445108e-09 -6.29438980e-09] [ 9.21259265e-10 1.32445108e-09 -6.29438980e-09] [ 9.21259265e-10 -1.32445108e-09 6.29438980e-09] [-9.21259265e-10 1.32445108e-09 6.29438980e-09] [-9.21259265e-10 -1.32445108e-09 -6.29438980e-09] [ 9.21259265e-10 1.32445108e-09 -6.29438980e-09] [-9.21259265e-10 1.32445108e-09 -6.29438980e-09] [ 9.21259265e-10 -1.32445108e-09 -6.29438980e-09] [ 9.21259265e-10 1.32445108e-09 6.29438980e-09] [-9.21259265e-10 -1.32445108e-09 6.29438980e-09] [-9.21259265e-10 1.32445108e-09 -6.29438980e-09] [ 9.21259265e-10 -1.32445108e-09 -6.29438980e-09] [ 9.21259265e-10 1.32445108e-09 6.29438980e-09] [-9.21259265e-10 -1.32445108e-09 6.29438980e-09]] stress = [ 1.16473722e-11 1.24417418e-11 -3.43438032e-11 0.00000000e+00 0.00000000e+00 -3.03972564e-49] 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