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 11:25:02 -193.916898 6.0283 BFGS: 1 11:25:02 -196.920299 4.4455 BFGS: 2 11:25:02 -200.577825 7.3603 BFGS: 3 11:25:02 -205.465070 6.5018 BFGS: 4 11:25:02 -207.340479 5.0912 BFGS: 5 11:25:02 -208.529652 4.9678 BFGS: 6 11:25:02 -210.108065 4.7121 BFGS: 7 11:25:02 -211.471672 4.3782 BFGS: 8 11:25:02 -212.687940 3.9475 BFGS: 9 11:25:02 -213.760741 3.4110 BFGS: 10 11:25:02 -214.683026 2.7745 BFGS: 11 11:25:02 -215.452797 2.0634 BFGS: 12 11:25:02 -216.079308 1.3222 BFGS: 13 11:25:02 -216.582363 1.3212 BFGS: 14 11:25:02 -216.986826 1.3405 BFGS: 15 11:25:03 -217.319408 1.2229 BFGS: 16 11:25:03 -217.618267 0.9810 BFGS: 17 11:25:03 -217.947798 1.1767 BFGS: 18 11:25:03 -218.348079 1.3855 BFGS: 19 11:25:03 -218.742349 1.4556 BFGS: 20 11:25:03 -219.141696 1.3579 BFGS: 21 11:25:03 -219.564367 1.1667 BFGS: 22 11:25:03 -220.046569 1.0419 BFGS: 23 11:25:03 -220.472916 0.6623 BFGS: 24 11:25:03 -220.595834 0.6097 BFGS: 25 11:25:03 -220.716445 0.5845 BFGS: 26 11:25:03 -220.870567 0.5201 BFGS: 27 11:25:03 -220.940674 0.4647 BFGS: 28 11:25:04 -220.968406 0.4415 BFGS: 29 11:25:04 -220.991423 0.4322 BFGS: 30 11:25:04 -221.024141 0.4264 BFGS: 31 11:25:04 -221.053149 0.4232 BFGS: 32 11:25:04 -221.077853 0.4183 BFGS: 33 11:25:04 -221.098611 0.4099 BFGS: 34 11:25:04 -221.116100 0.3980 BFGS: 35 11:25:04 -221.131314 0.3824 BFGS: 36 11:25:04 -221.144697 0.3642 BFGS: 37 11:25:04 -221.156454 0.3442 BFGS: 38 11:25:04 -221.166818 0.3232 BFGS: 39 11:25:04 -221.176370 0.3024 BFGS: 40 11:25:04 -221.186059 0.2830 BFGS: 41 11:25:04 -221.196696 0.2657 BFGS: 42 11:25:04 -221.208592 0.2507 BFGS: 43 11:25:04 -221.221711 0.2763 BFGS: 44 11:25:04 -221.235819 0.3114 BFGS: 45 11:25:04 -221.250750 0.3412 BFGS: 46 11:25:04 -221.266336 0.3655 BFGS: 47 11:25:04 -221.282411 0.3847 BFGS: 48 11:25:04 -221.298811 0.3991 BFGS: 49 11:25:04 -221.315371 0.4090 BFGS: 50 11:25:04 -221.331937 0.4149 BFGS: 51 11:25:05 -221.348368 0.4173 BFGS: 52 11:25:05 -221.364543 0.4165 BFGS: 53 11:25:05 -221.380366 0.4130 BFGS: 54 11:25:05 -221.395760 0.4070 BFGS: 55 11:25:05 -221.410672 0.3991 BFGS: 56 11:25:05 -221.425063 0.3894 BFGS: 57 11:25:05 -221.438906 0.3782 BFGS: 58 11:25:05 -221.452187 0.3658 BFGS: 59 11:25:05 -221.464895 0.3524 BFGS: 60 11:25:05 -221.477027 0.3381 BFGS: 61 11:25:05 -221.488582 0.3231 BFGS: 62 11:25:05 -221.499565 0.3075 BFGS: 63 11:25:05 -221.509981 0.2914 BFGS: 64 11:25:05 -221.519837 0.2749 BFGS: 65 11:25:05 -221.529144 0.2580 BFGS: 66 11:25:05 -221.537913 0.2409 BFGS: 67 11:25:05 -221.546159 0.2235 BFGS: 68 11:25:05 -221.553894 0.2073 BFGS: 69 11:25:05 -221.561138 0.2086 BFGS: 70 11:25:05 -221.567907 0.2098 BFGS: 71 11:25:05 -221.574222 0.2110 BFGS: 72 11:25:05 -221.580106 0.2122 BFGS: 73 11:25:05 -221.585582 0.2133 BFGS: 74 11:25:05 -221.590678 0.2144 BFGS: 75 11:25:05 -221.595423 0.2154 BFGS: 76 11:25:05 -221.599849 0.2163 BFGS: 77 11:25:05 -221.603992 0.2172 BFGS: 78 11:25:06 -221.607889 0.2180 BFGS: 79 11:25:06 -221.611582 0.2187 BFGS: 80 11:25:06 -221.615116 0.2193 BFGS: 81 11:25:06 -221.618537 0.2198 BFGS: 82 11:25:06 -221.621893 0.2202 BFGS: 83 11:25:06 -221.625234 0.2205 BFGS: 84 11:25:06 -221.628604 0.2206 BFGS: 85 11:25:06 -221.632050 0.2206 BFGS: 86 11:25:06 -221.635612 0.2205 BFGS: 87 11:25:06 -221.637400 0.4425 BFGS: 88 11:25:06 -221.642364 0.3161 BFGS: 89 11:25:06 -221.646643 0.2827 BFGS: 90 11:25:06 -221.652094 0.2179 BFGS: 91 11:25:06 -221.657175 0.2065 BFGS: 92 11:25:06 -221.663873 0.1864 BFGS: 93 11:25:06 -221.671545 0.1920 BFGS: 94 11:25:06 -221.681930 0.2339 BFGS: 95 11:25:06 -221.694709 0.2697 BFGS: 96 11:25:06 -221.707831 0.3043 BFGS: 97 11:25:06 -221.721027 0.3325 BFGS: 98 11:25:06 -221.733927 0.3538 BFGS: 99 11:25:06 -221.746104 0.3674 BFGS: 100 11:25:07 -221.757082 0.3728 BFGS: 101 11:25:07 -221.766246 0.3690 BFGS: 102 11:25:07 -221.772247 0.3568 BFGS: 103 11:25:07 -221.776227 0.3363 BFGS: 104 11:25:07 -221.779114 0.3053 BFGS: 105 11:25:07 -221.781698 0.2835 BFGS: 106 11:25:07 -221.787001 0.0651 BFGS: 107 11:25:07 -221.788346 0.1253 BFGS: 108 11:25:07 -221.786891 0.5453 BFGS: 109 11:25:07 -221.789061 0.0302 BFGS: 110 11:25:07 -221.789100 0.0070 BFGS: 111 11:25:07 -221.789110 0.0041 BFGS: 112 11:25:07 -221.789116 0.0015 BFGS: 113 11:25:07 -221.789116 0.0011 BFGS: 114 11:25:07 -221.789116 0.0002 BFGS: 115 11:25:07 -221.789116 0.0001 BFGS: 116 11:25:07 -221.789116 0.0001 BFGS: 117 11:25:07 -221.789116 0.0000 BFGS: 118 11:25:07 -221.789116 0.0000 BFGS: 119 11:25:07 -221.789116 0.0000 BFGS: 120 11:25:07 -221.789116 0.0000 BFGS: 121 11:25:07 -221.789116 0.0000 BFGS: 122 11:25:07 -221.789116 0.0000 BFGS: 123 11:25:08 -221.789116 0.0000 BFGS: 124 11:25:08 -221.789116 0.0000 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