element(s): ['O', 'Si'] AFLOW prototype label: A2B_hP36_177_jk2l_n Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.865', '0.3025651', '0.70410438', '0.59847704', '0.55929149', '0.77813309', '0.094857259', '0.66576469', '0.84538633'] model name: Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.70410438 0. 0. ] [0.59847704 0. 0.5 ] [0.55929149 0.44070851 0. ] [0.77813309 0.22186691 0. ] [0.09485726 0.66576469 0.84538633]] spacegroup = 177 cell = [[12.865, 0, 0], [-6.4325, 11.141416819687, 0], [0, 0, 3.8925]] ========================================= Step Time Energy fmax BFGS: 0 17:36:35 -193.916898 6.028329 BFGS: 1 17:36:35 -196.920299 4.445486 BFGS: 2 17:36:36 -200.577825 7.360266 BFGS: 3 17:36:36 -205.465070 6.501756 BFGS: 4 17:36:36 -207.340479 5.091198 BFGS: 5 17:36:37 -208.529652 4.967800 BFGS: 6 17:36:38 -210.108065 4.712108 BFGS: 7 17:36:38 -211.471672 4.378156 BFGS: 8 17:36:38 -212.687940 3.947480 BFGS: 9 17:36:39 -213.760741 3.411002 BFGS: 10 17:36:39 -214.683026 2.774497 BFGS: 11 17:36:40 -215.452797 2.063435 BFGS: 12 17:36:40 -216.079308 1.322189 BFGS: 13 17:36:41 -216.582363 1.321233 BFGS: 14 17:36:41 -216.986826 1.340509 BFGS: 15 17:36:41 -217.319408 1.222870 BFGS: 16 17:36:41 -217.618267 0.981032 BFGS: 17 17:36:42 -217.947798 1.176679 BFGS: 18 17:36:42 -218.348079 1.385483 BFGS: 19 17:36:42 -218.742349 1.455650 BFGS: 20 17:36:42 -219.141696 1.357853 BFGS: 21 17:36:42 -219.564367 1.166742 BFGS: 22 17:36:42 -220.046569 1.041878 BFGS: 23 17:36:43 -220.472916 0.662303 BFGS: 24 17:36:44 -220.595834 0.609659 BFGS: 25 17:36:45 -220.716445 0.584543 BFGS: 26 17:36:45 -220.870567 0.520075 BFGS: 27 17:36:46 -220.940674 0.464706 BFGS: 28 17:36:46 -220.968406 0.441522 BFGS: 29 17:36:46 -220.991423 0.432166 BFGS: 30 17:36:46 -221.024141 0.426394 BFGS: 31 17:36:46 -221.053149 0.423229 BFGS: 32 17:36:46 -221.077853 0.418281 BFGS: 33 17:36:46 -221.098611 0.409915 BFGS: 34 17:36:47 -221.116100 0.397973 BFGS: 35 17:36:47 -221.131314 0.382377 BFGS: 36 17:36:47 -221.144697 0.364199 BFGS: 37 17:36:47 -221.156454 0.344193 BFGS: 38 17:36:47 -221.166818 0.323231 BFGS: 39 17:36:47 -221.176370 0.302420 BFGS: 40 17:36:47 -221.186059 0.282980 BFGS: 41 17:36:48 -221.196696 0.265708 BFGS: 42 17:36:48 -221.208592 0.250712 BFGS: 43 17:36:49 -221.221711 0.276330 BFGS: 44 17:36:50 -221.235819 0.311400 BFGS: 45 17:36:51 -221.250750 0.341162 BFGS: 46 17:36:51 -221.266336 0.365536 BFGS: 47 17:36:52 -221.282411 0.384711 BFGS: 48 17:36:52 -221.298811 0.399058 BFGS: 49 17:36:53 -221.315371 0.408992 BFGS: 50 17:36:54 -221.331937 0.414931 BFGS: 51 17:36:55 -221.348368 0.417296 BFGS: 52 17:36:56 -221.364543 0.416503 BFGS: 53 17:36:56 -221.380366 0.412955 BFGS: 54 17:36:57 -221.395760 0.407029 BFGS: 55 17:36:58 -221.410672 0.399068 BFGS: 56 17:36:58 -221.425063 0.389379 BFGS: 57 17:36:58 -221.438906 0.378229 BFGS: 58 17:36:58 -221.452187 0.365848 BFGS: 59 17:36:59 -221.464895 0.352432 BFGS: 60 17:36:59 -221.477027 0.338149 BFGS: 61 17:36:59 -221.488582 0.323139 BFGS: 62 17:37:00 -221.499565 0.307525 BFGS: 63 17:37:01 -221.509981 0.291409 BFGS: 64 17:37:01 -221.519837 0.274879 BFGS: 65 17:37:01 -221.529144 0.258013 BFGS: 66 17:37:02 -221.537913 0.240876 BFGS: 67 17:37:02 -221.546159 0.223529 BFGS: 68 17:37:03 -221.553894 0.207293 BFGS: 69 17:37:03 -221.561138 0.208576 BFGS: 70 17:37:03 -221.567907 0.209823 BFGS: 71 17:37:04 -221.574222 0.211030 BFGS: 72 17:37:05 -221.580106 0.212194 BFGS: 73 17:37:05 -221.585582 0.213311 BFGS: 74 17:37:06 -221.590678 0.214374 BFGS: 75 17:37:07 -221.595423 0.215379 BFGS: 76 17:37:08 -221.599849 0.216319 BFGS: 77 17:37:09 -221.603992 0.217187 BFGS: 78 17:37:10 -221.607889 0.217976 BFGS: 79 17:37:12 -221.611582 0.218678 BFGS: 80 17:37:12 -221.615116 0.219286 BFGS: 81 17:37:12 -221.618537 0.219790 BFGS: 82 17:37:13 -221.621893 0.220185 BFGS: 83 17:37:13 -221.625234 0.220461 BFGS: 84 17:37:14 -221.628604 0.220613 BFGS: 85 17:37:15 -221.632050 0.220637 BFGS: 86 17:37:15 -221.635612 0.220528 BFGS: 87 17:37:16 -221.637400 0.442545 BFGS: 88 17:37:16 -221.642364 0.316098 BFGS: 89 17:37:17 -221.646643 0.282712 BFGS: 90 17:37:17 -221.652094 0.217878 BFGS: 91 17:37:18 -221.657175 0.206483 BFGS: 92 17:37:18 -221.663873 0.186369 BFGS: 93 17:37:19 -221.671545 0.192029 BFGS: 94 17:37:20 -221.681930 0.233894 BFGS: 95 17:37:20 -221.694709 0.269700 BFGS: 96 17:37:20 -221.707831 0.304272 BFGS: 97 17:37:21 -221.721027 0.332534 BFGS: 98 17:37:21 -221.733927 0.353778 BFGS: 99 17:37:22 -221.746104 0.367431 BFGS: 100 17:37:22 -221.757082 0.372848 BFGS: 101 17:37:23 -221.766246 0.369034 BFGS: 102 17:37:23 -221.772247 0.356766 BFGS: 103 17:37:23 -221.776227 0.336327 BFGS: 104 17:37:24 -221.779114 0.305299 BFGS: 105 17:37:24 -221.781698 0.283473 BFGS: 106 17:37:24 -221.787001 0.065062 BFGS: 107 17:37:24 -221.788346 0.125253 BFGS: 108 17:37:25 -221.786891 0.545306 BFGS: 109 17:37:25 -221.789061 0.030246 BFGS: 110 17:37:25 -221.789100 0.006994 BFGS: 111 17:37:25 -221.789110 0.004064 BFGS: 112 17:37:25 -221.789116 0.001457 BFGS: 113 17:37:25 -221.789116 0.001122 BFGS: 114 17:37:25 -221.789116 0.000246 BFGS: 115 17:37:25 -221.789116 0.000137 BFGS: 116 17:37:25 -221.789116 0.000064 BFGS: 117 17:37:25 -221.789116 0.000026 BFGS: 118 17:37:25 -221.789116 0.000007 BFGS: 119 17:37:25 -221.789116 0.000005 BFGS: 120 17:37:26 -221.789116 0.000001 BFGS: 121 17:37:26 -221.789116 0.000000 BFGS: 122 17:37:26 -221.789116 0.000000 BFGS: 123 17:37:26 -221.789116 0.000000 BFGS: 124 17:37:26 -221.789116 0.000000 Minimization converged after 124 steps. Maximum force component: 5.433721518739454e-09 eV/Angstrom Maximum stress component: 1.3940172036012085e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[6.53252487e-01 1.35355864e-32 0.00000000e+00] [1.00000000e+00 6.53252487e-01 3.55160932e-34] [3.46747513e-01 3.46747513e-01 1.44690834e-34] [3.46747513e-01 5.95565802e-33 8.68165155e-35] [1.00000000e+00 3.46747513e-01 0.00000000e+00] [6.53252487e-01 6.53252487e-01 0.00000000e+00] [5.84101026e-01 0.00000000e+00 5.00000000e-01] [1.00000000e+00 5.84101026e-01 5.00000000e-01] [4.15898974e-01 4.15898974e-01 5.00000000e-01] [4.15898974e-01 0.00000000e+00 5.00000000e-01] [1.00000000e+00 4.15898974e-01 5.00000000e-01] [5.84101026e-01 5.84101026e-01 5.00000000e-01] [5.78962308e-01 4.21037692e-01 0.00000000e+00] [5.78962308e-01 1.57924617e-01 3.48022056e-35] [8.42075383e-01 4.21037692e-01 0.00000000e+00] [4.21037692e-01 5.78962308e-01 0.00000000e+00] [4.21037692e-01 8.42075383e-01 2.81742083e-36] [1.57924617e-01 5.78962308e-01 0.00000000e+00] [7.95214827e-01 2.04785173e-01 2.70354155e-35] [7.95214827e-01 5.90429654e-01 3.95654222e-37] [4.09570346e-01 2.04785173e-01 5.00115758e-35] [2.04785173e-01 7.95214827e-01 1.91981684e-35] [2.04785173e-01 4.09570346e-01 0.00000000e+00] [5.90429654e-01 7.95214827e-01 0.00000000e+00] [1.16633039e-01 6.65590050e-01 8.00831687e-01] [3.34409950e-01 4.51042990e-01 8.00831687e-01] [5.48957010e-01 8.83366961e-01 8.00831687e-01] [8.83366961e-01 3.34409950e-01 8.00831687e-01] [6.65590050e-01 5.48957010e-01 8.00831687e-01] [4.51042990e-01 1.16633039e-01 8.00831687e-01] [6.65590050e-01 1.16633039e-01 1.99168313e-01] [4.51042990e-01 3.34409950e-01 1.99168313e-01] [8.83366961e-01 5.48957010e-01 1.99168313e-01] [3.34409950e-01 8.83366961e-01 1.99168313e-01] [5.48957010e-01 6.65590050e-01 1.99168313e-01] [1.16633039e-01 4.51042990e-01 1.99168313e-01]] cellpar = Cell([[13.14385516731436, -4.769603004841998e-17, 2.8550479802649397e-37], [-6.57192758365718, 11.382912478557603, -6.793052937711984e-36], [-2.2704009378981392e-36, 3.042784353813279e-36, 3.562392747474679]]) forces = [[ 5.43372152e-09 -1.97296995e-26 7.49395298e-30] [-2.71686076e-09 4.70574087e-09 -2.99758119e-29] [-2.71686076e-09 -4.70574087e-09 3.74697649e-30] [-5.43372152e-09 1.97267063e-26 -1.49879060e-29] [ 2.71686076e-09 -4.70574087e-09 7.49395298e-30] [ 2.71686076e-09 4.70574087e-09 2.99758119e-29] [-3.81986459e-09 1.38659006e-26 2.24818589e-29] [ 1.90993229e-09 -3.30809977e-09 -7.49395298e-30] [ 1.90993229e-09 3.30809977e-09 1.21776736e-29] [ 3.81986459e-09 -1.38659006e-26 -4.68372061e-31] [-1.90993229e-09 3.30809977e-09 -1.97419570e-45] [-1.90993229e-09 -3.30809977e-09 3.74697649e-30] [ 2.50567146e-09 -1.44665009e-09 -1.87348825e-30] [ 3.63330942e-25 2.89330018e-09 4.68372061e-30] [-2.50567146e-09 -1.44665009e-09 3.27860443e-30] [-2.50567146e-09 1.44665009e-09 -1.87348825e-30] [-3.63330942e-25 -2.89330018e-09 2.81023237e-30] [ 2.50567146e-09 1.44665009e-09 -3.74697649e-30] [-1.30768156e-09 7.54990298e-10 -4.69496926e-46] [ 8.02451538e-27 -1.50998060e-09 9.36744123e-31] [ 1.30768156e-09 7.54990298e-10 9.36744123e-31] [ 1.30768156e-09 -7.54990298e-10 2.34186031e-31] [-2.14819669e-25 1.50998060e-09 -4.68372061e-31] [-1.30768156e-09 -7.54990298e-10 1.87348825e-30] [-2.48230445e-09 2.22962952e-09 -4.37196147e-11] [-6.89763585e-10 -3.26455347e-09 -4.37196147e-11] [ 3.17206803e-09 1.03492395e-09 -4.37196147e-11] [ 2.48230445e-09 -2.22962952e-09 -4.37196147e-11] [ 6.89763585e-10 3.26455347e-09 -4.37196147e-11] [-3.17206803e-09 -1.03492395e-09 -4.37196147e-11] [ 3.17206803e-09 -1.03492395e-09 4.37196147e-11] [-2.48230445e-09 -2.22962952e-09 4.37196147e-11] [-6.89763585e-10 3.26455347e-09 4.37196147e-11] [-3.17206803e-09 1.03492395e-09 4.37196147e-11] [ 2.48230445e-09 2.22962952e-09 4.37196147e-11] [ 6.89763585e-10 -3.26455347e-09 4.37196147e-11]] stress = [-3.85835906e-11 -3.85835906e-11 -1.39401720e-10 -4.37704630e-47 -1.99281881e-47 -1.43908914e-26] energy per atom = -6.1608087730717624 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0