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 10:13:44 -193.916898 6.028329 BFGS: 1 10:13:44 -196.920299 4.445486 BFGS: 2 10:13:45 -200.577825 7.360266 BFGS: 3 10:13:45 -205.465070 6.501756 BFGS: 4 10:13:45 -207.340479 5.091198 BFGS: 5 10:13:46 -208.529652 4.967800 BFGS: 6 10:13:46 -210.108065 4.712108 BFGS: 7 10:13:46 -211.471672 4.378156 BFGS: 8 10:13:47 -212.687940 3.947480 BFGS: 9 10:13:47 -213.760741 3.411002 BFGS: 10 10:13:47 -214.683026 2.774497 BFGS: 11 10:13:47 -215.452797 2.063435 BFGS: 12 10:13:48 -216.079308 1.322189 BFGS: 13 10:13:48 -216.582363 1.321233 BFGS: 14 10:13:48 -216.986826 1.340509 BFGS: 15 10:13:48 -217.319408 1.222870 BFGS: 16 10:13:49 -217.618267 0.981032 BFGS: 17 10:13:49 -217.947798 1.176679 BFGS: 18 10:13:49 -218.348079 1.385483 BFGS: 19 10:13:49 -218.742349 1.455650 BFGS: 20 10:13:49 -219.141696 1.357853 BFGS: 21 10:13:50 -219.564367 1.166742 BFGS: 22 10:13:50 -220.046569 1.041878 BFGS: 23 10:13:50 -220.472916 0.662303 BFGS: 24 10:13:50 -220.595834 0.609659 BFGS: 25 10:13:51 -220.716445 0.584543 BFGS: 26 10:13:51 -220.870567 0.520075 BFGS: 27 10:13:51 -220.940674 0.464706 BFGS: 28 10:13:52 -220.968406 0.441522 BFGS: 29 10:13:52 -220.991423 0.432166 BFGS: 30 10:13:52 -221.024141 0.426394 BFGS: 31 10:13:52 -221.053149 0.423229 BFGS: 32 10:13:53 -221.077853 0.418281 BFGS: 33 10:13:53 -221.098611 0.409915 BFGS: 34 10:13:53 -221.116100 0.397973 BFGS: 35 10:13:54 -221.131314 0.382377 BFGS: 36 10:13:54 -221.144697 0.364199 BFGS: 37 10:13:54 -221.156454 0.344193 BFGS: 38 10:13:54 -221.166818 0.323231 BFGS: 39 10:13:54 -221.176370 0.302420 BFGS: 40 10:13:55 -221.186059 0.282980 BFGS: 41 10:13:55 -221.196696 0.265708 BFGS: 42 10:13:55 -221.208592 0.250712 BFGS: 43 10:13:55 -221.221711 0.276330 BFGS: 44 10:13:55 -221.235819 0.311400 BFGS: 45 10:13:55 -221.250750 0.341162 BFGS: 46 10:13:55 -221.266336 0.365536 BFGS: 47 10:13:56 -221.282411 0.384711 BFGS: 48 10:13:56 -221.298811 0.399058 BFGS: 49 10:13:56 -221.315371 0.408992 BFGS: 50 10:13:56 -221.331937 0.414931 BFGS: 51 10:13:56 -221.348368 0.417296 BFGS: 52 10:13:56 -221.364543 0.416503 BFGS: 53 10:13:57 -221.380366 0.412955 BFGS: 54 10:13:57 -221.395760 0.407029 BFGS: 55 10:13:57 -221.410672 0.399068 BFGS: 56 10:13:57 -221.425063 0.389379 BFGS: 57 10:13:57 -221.438906 0.378229 BFGS: 58 10:13:57 -221.452187 0.365848 BFGS: 59 10:13:58 -221.464895 0.352432 BFGS: 60 10:13:58 -221.477027 0.338149 BFGS: 61 10:13:58 -221.488582 0.323139 BFGS: 62 10:13:58 -221.499565 0.307525 BFGS: 63 10:13:58 -221.509981 0.291409 BFGS: 64 10:13:58 -221.519837 0.274879 BFGS: 65 10:13:59 -221.529144 0.258013 BFGS: 66 10:13:59 -221.537913 0.240876 BFGS: 67 10:13:59 -221.546159 0.223529 BFGS: 68 10:13:59 -221.553894 0.207293 BFGS: 69 10:13:59 -221.561138 0.208576 BFGS: 70 10:14:00 -221.567907 0.209823 BFGS: 71 10:14:00 -221.574222 0.211030 BFGS: 72 10:14:00 -221.580106 0.212194 BFGS: 73 10:14:00 -221.585582 0.213311 BFGS: 74 10:14:00 -221.590678 0.214374 BFGS: 75 10:14:00 -221.595423 0.215379 BFGS: 76 10:14:01 -221.599849 0.216319 BFGS: 77 10:14:01 -221.603992 0.217187 BFGS: 78 10:14:01 -221.607889 0.217976 BFGS: 79 10:14:01 -221.611582 0.218678 BFGS: 80 10:14:01 -221.615116 0.219286 BFGS: 81 10:14:01 -221.618537 0.219790 BFGS: 82 10:14:02 -221.621893 0.220185 BFGS: 83 10:14:02 -221.625234 0.220461 BFGS: 84 10:14:02 -221.628604 0.220613 BFGS: 85 10:14:02 -221.632050 0.220637 BFGS: 86 10:14:02 -221.635612 0.220528 BFGS: 87 10:14:02 -221.637400 0.442545 BFGS: 88 10:14:03 -221.642364 0.316098 BFGS: 89 10:14:03 -221.646643 0.282712 BFGS: 90 10:14:03 -221.652094 0.217878 BFGS: 91 10:14:03 -221.657175 0.206483 BFGS: 92 10:14:03 -221.663873 0.186369 BFGS: 93 10:14:03 -221.671545 0.192029 BFGS: 94 10:14:03 -221.681930 0.233894 BFGS: 95 10:14:04 -221.694709 0.269700 BFGS: 96 10:14:04 -221.707831 0.304272 BFGS: 97 10:14:04 -221.721027 0.332534 BFGS: 98 10:14:04 -221.733927 0.353778 BFGS: 99 10:14:04 -221.746104 0.367431 BFGS: 100 10:14:04 -221.757082 0.372848 BFGS: 101 10:14:05 -221.766246 0.369034 BFGS: 102 10:14:05 -221.772247 0.356766 BFGS: 103 10:14:05 -221.776227 0.336327 BFGS: 104 10:14:05 -221.779114 0.305299 BFGS: 105 10:14:05 -221.781698 0.283473 BFGS: 106 10:14:06 -221.787001 0.065062 BFGS: 107 10:14:06 -221.788346 0.125253 BFGS: 108 10:14:06 -221.786891 0.545306 BFGS: 109 10:14:06 -221.789061 0.030246 BFGS: 110 10:14:06 -221.789100 0.006994 BFGS: 111 10:14:06 -221.789110 0.004064 BFGS: 112 10:14:07 -221.789116 0.001457 BFGS: 113 10:14:07 -221.789116 0.001122 BFGS: 114 10:14:07 -221.789116 0.000246 BFGS: 115 10:14:07 -221.789116 0.000137 BFGS: 116 10:14:07 -221.789116 0.000064 BFGS: 117 10:14:07 -221.789116 0.000026 BFGS: 118 10:14:07 -221.789116 0.000007 BFGS: 119 10:14:08 -221.789116 0.000005 BFGS: 120 10:14:08 -221.789116 0.000001 BFGS: 121 10:14:08 -221.789116 0.000000 BFGS: 122 10:14:08 -221.789116 0.000000 BFGS: 123 10:14:08 -221.789116 0.000000 BFGS: 124 10:14:08 -221.789116 0.000000 Minimization converged after 124 steps. Maximum force component: 5.433321750338396e-09 eV/Angstrom Maximum stress component: 1.3938603109573224e-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 0.00000000e+00 1.90085572e-34] [1.00000000e+00 6.53252487e-01 6.19047062e-34] [3.46747513e-01 3.46747513e-01 2.02538112e-34] [3.46747513e-01 7.17386080e-33 0.00000000e+00] [1.00000000e+00 3.46747513e-01 3.99844883e-34] [6.53252487e-01 6.53252487e-01 1.22621151e-34] [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 2.16557010e-33 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 6.74740004e-37] [5.78962308e-01 1.57924617e-01 0.00000000e+00] [8.42075383e-01 4.21037692e-01 0.00000000e+00] [4.21037692e-01 5.78962308e-01 0.00000000e+00] [4.21037692e-01 8.42075383e-01 7.59554016e-35] [1.57924617e-01 5.78962308e-01 9.85013975e-35] [7.95214827e-01 2.04785173e-01 3.94761822e-36] [7.95214827e-01 5.90429654e-01 2.15994642e-35] [4.09570346e-01 2.04785173e-01 0.00000000e+00] [2.04785173e-01 7.95214827e-01 0.00000000e+00] [2.04785173e-01 4.09570346e-01 0.00000000e+00] [5.90429654e-01 7.95214827e-01 6.24092754e-35] [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([[13.143855167314365, 2.0962233905371025e-17, -2.0983249063799338e-36], [-6.571927583657183, 11.382912478557607, -2.9805438591562993e-36], [4.2105413069100504e-36, 2.8167931838175628e-36, 3.56239274747468]]) forces = [[ 5.43332175e-09 8.67121889e-27 -5.99516238e-29] [-2.71666088e-09 4.70539466e-09 4.49637179e-29] [-2.71666088e-09 -4.70539466e-09 -5.99516238e-29] [-5.43332175e-09 -8.68019842e-27 -1.34891154e-28] [ 2.71666088e-09 -4.70539466e-09 -4.49637179e-29] [ 2.71666088e-09 4.70539466e-09 4.49637179e-29] [-3.81947772e-09 -6.09142328e-27 -2.99758119e-29] [ 1.90973886e-09 -3.30776473e-09 7.49395298e-29] [ 1.90973886e-09 3.30776473e-09 -2.99758119e-29] [ 3.81947772e-09 6.09291987e-27 4.49637179e-29] [-1.90973886e-09 3.30776473e-09 1.49879060e-29] [-1.90973886e-09 -3.30776473e-09 5.99516238e-29] [ 2.50565734e-09 -1.44664194e-09 1.12120245e-46] [ 2.43985829e-25 2.89328387e-09 -3.74697649e-30] [-2.50565734e-09 -1.44664194e-09 -3.74697649e-30] [-2.50565734e-09 1.44664194e-09 -3.74697649e-30] [-3.71906762e-26 -2.89328387e-09 -3.74697649e-30] [ 2.50565734e-09 1.44664194e-09 -3.27860443e-30] [-1.30766352e-09 7.54979883e-10 -5.85138086e-47] [-2.85627577e-26 -1.50995977e-09 4.68372061e-31] [ 1.30766352e-09 7.54979883e-10 4.68372061e-31] [ 1.30766352e-09 -7.54979883e-10 4.68372061e-31] [ 2.85627577e-26 1.50995977e-09 -5.34546357e-46] [-1.30766352e-09 -7.54979883e-10 5.26918569e-31] [-2.48235709e-09 2.22956276e-09 -4.37017743e-11] [-6.89679447e-10 -3.26456568e-09 -4.37017743e-11] [ 3.17203654e-09 1.03500292e-09 -4.37017743e-11] [ 2.48235709e-09 -2.22956276e-09 -4.37017743e-11] [ 6.89679447e-10 3.26456568e-09 -4.37017743e-11] [-3.17203654e-09 -1.03500292e-09 -4.37017743e-11] [ 3.17203654e-09 -1.03500292e-09 4.37017743e-11] [-2.48235709e-09 -2.22956276e-09 4.37017743e-11] [-6.89679447e-10 3.26456568e-09 4.37017743e-11] [-3.17203654e-09 1.03500292e-09 4.37017743e-11] [ 2.48235709e-09 2.22956276e-09 4.37017743e-11] [ 6.89679447e-10 -3.26456568e-09 4.37017743e-11]] stress = [-3.85803227e-11 -3.85803227e-11 -1.39386031e-10 -6.48461183e-33 -1.12316772e-32 -8.78263907e-27] energy per atom = -6.160808773071768 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0