element(s): ['O', 'Si'] AFLOW prototype label: A2B_oP24_50_eghi_m Parameter names: ['a', 'b/a', 'c/a', 'x2', 'x3', 'y4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.7447', '1.1243725', '0.44383455', '0.95000391', '0.10563518', '0.38556621', '0.076023197', '0.14213563', '0.84560683'] model name: Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.25 0.25 0. ] [0.70000391 0. 0. ] [0.85563518 0. 0.5 ] [0. 0.13556621 0. ] [0.8260232 0.89213563 0.84560683]] spacegroup = 50 cell = [[8.7447, 0, 0], [0, 9.8323, 0], [0, 0, 3.8812]] ========================================= Step Time Energy fmax BFGS: 0 11:57:07 -24.514602 2.047451 BFGS: 1 11:57:07 -25.141040 1.783184 BFGS: 2 11:57:07 -25.947116 1.607233 BFGS: 3 11:57:07 -26.404388 1.268199 BFGS: 4 11:57:08 -26.626541 0.819658 BFGS: 5 11:57:08 -26.734461 0.760396 BFGS: 6 11:57:08 -26.851074 0.820777 BFGS: 7 11:57:08 -26.987460 0.868490 BFGS: 8 11:57:08 -27.095058 0.869866 BFGS: 9 11:57:08 -27.187213 0.845223 BFGS: 10 11:57:08 -27.269102 0.828173 BFGS: 11 11:57:09 -27.349849 0.817796 BFGS: 12 11:57:09 -27.431025 0.810840 BFGS: 13 11:57:09 -27.512232 0.806292 BFGS: 14 11:57:09 -27.592828 0.803604 BFGS: 15 11:57:09 -27.672227 0.801855 BFGS: 16 11:57:09 -27.749967 0.800479 BFGS: 17 11:57:09 -27.825799 0.800108 BFGS: 18 11:57:09 -27.899512 0.800227 BFGS: 19 11:57:10 -27.971102 0.800979 BFGS: 20 11:57:10 -28.040642 0.802352 BFGS: 21 11:57:10 -28.108361 0.804619 BFGS: 22 11:57:10 -28.174539 0.807231 BFGS: 23 11:57:10 -28.239409 0.810075 BFGS: 24 11:57:10 -28.303206 0.813053 BFGS: 25 11:57:10 -28.366139 0.816081 BFGS: 26 11:57:10 -28.428390 0.819089 BFGS: 27 11:57:10 -28.490072 0.822004 BFGS: 28 11:57:11 -28.551445 0.824675 BFGS: 29 11:57:11 -28.612555 0.827102 BFGS: 30 11:57:11 -28.673373 0.829293 BFGS: 31 11:57:11 -28.733916 0.840557 BFGS: 32 11:57:11 -28.794200 0.859245 BFGS: 33 11:57:11 -28.854235 0.876948 BFGS: 34 11:57:11 -28.914021 0.893692 BFGS: 35 11:57:11 -28.973554 0.909501 BFGS: 36 11:57:12 -29.032828 0.924392 BFGS: 37 11:57:12 -29.091832 0.938377 BFGS: 38 11:57:12 -29.150556 0.951463 BFGS: 39 11:57:12 -29.208989 0.963652 BFGS: 40 11:57:12 -29.267121 0.974941 BFGS: 41 11:57:12 -29.324943 0.985319 BFGS: 42 11:57:12 -29.382402 0.994737 BFGS: 43 11:57:12 -29.439587 1.003089 BFGS: 44 11:57:13 -29.496435 1.010380 BFGS: 45 11:57:13 -29.552924 1.016230 BFGS: 46 11:57:13 -29.609065 1.020973 BFGS: 47 11:57:13 -29.664905 1.024542 BFGS: 48 11:57:13 -29.720423 1.026941 BFGS: 49 11:57:13 -29.775596 1.028174 BFGS: 50 11:57:13 -29.830443 1.028208 BFGS: 51 11:57:13 -29.884905 1.026945 BFGS: 52 11:57:14 -29.939075 1.024466 BFGS: 53 11:57:14 -29.992973 1.020749 BFGS: 54 11:57:14 -30.046635 1.016024 BFGS: 55 11:57:14 -30.100029 1.009751 BFGS: 56 11:57:14 -30.153240 1.002100 BFGS: 57 11:57:14 -30.206302 0.993119 BFGS: 58 11:57:14 -30.259244 0.982821 BFGS: 59 11:57:14 -30.312092 0.971080 BFGS: 60 11:57:14 -30.364860 0.957957 BFGS: 61 11:57:15 -30.417575 0.943590 BFGS: 62 11:57:15 -30.470260 0.928011 BFGS: 63 11:57:15 -30.522925 0.911255 BFGS: 64 11:57:15 -30.575548 0.893090 BFGS: 65 11:57:15 -30.628215 0.873737 BFGS: 66 11:57:15 -30.680841 0.853336 BFGS: 67 11:57:15 -30.733366 0.831991 BFGS: 68 11:57:15 -30.785732 0.809797 BFGS: 69 11:57:16 -30.837863 0.786595 BFGS: 70 11:57:16 -30.889653 0.772086 BFGS: 71 11:57:16 -30.941041 0.763058 BFGS: 72 11:57:16 -30.991953 0.752538 BFGS: 73 11:57:16 -31.042295 0.740600 BFGS: 74 11:57:16 -31.091981 0.727425 BFGS: 75 11:57:16 -31.140996 0.712929 BFGS: 76 11:57:16 -31.189187 0.697049 BFGS: 77 11:57:16 -31.236434 0.679820 BFGS: 78 11:57:17 -31.282627 0.661312 BFGS: 79 11:57:17 -31.327666 0.641610 BFGS: 80 11:57:17 -31.371455 0.620809 BFGS: 81 11:57:17 -31.413908 0.599005 BFGS: 82 11:57:17 -31.454947 0.576301 BFGS: 83 11:57:17 -31.494501 0.552798 BFGS: 84 11:57:17 -31.532511 0.528598 BFGS: 85 11:57:17 -31.568924 0.503802 BFGS: 86 11:57:17 -31.603700 0.478511 BFGS: 87 11:57:18 -31.636806 0.452820 BFGS: 88 11:57:18 -31.668222 0.426827 BFGS: 89 11:57:18 -31.697934 0.400624 BFGS: 90 11:57:18 -31.725939 0.374304 BFGS: 91 11:57:18 -31.752241 0.347958 BFGS: 92 11:57:18 -31.776855 0.321678 BFGS: 93 11:57:18 -31.799801 0.301364 BFGS: 94 11:57:18 -31.821119 0.302949 BFGS: 95 11:57:18 -31.840841 0.304279 BFGS: 96 11:57:19 -31.859011 0.305368 BFGS: 97 11:57:19 -31.875678 0.306231 BFGS: 98 11:57:19 -31.890900 0.306884 BFGS: 99 11:57:19 -31.904740 0.307339 BFGS: 100 11:57:19 -31.917267 0.307612 BFGS: 101 11:57:19 -31.928558 0.307716 BFGS: 102 11:57:19 -31.938697 0.307663 BFGS: 103 11:57:19 -31.947779 0.307467 BFGS: 104 11:57:19 -31.955905 0.307139 BFGS: 105 11:57:20 -31.963190 0.306690 BFGS: 106 11:57:20 -31.969759 0.306131 BFGS: 107 11:57:20 -31.975754 0.305470 BFGS: 108 11:57:20 -31.981325 0.304719 BFGS: 109 11:57:20 -31.986635 0.303883 BFGS: 110 11:57:20 -31.991859 0.302973 BFGS: 111 11:57:20 -31.997143 0.301993 BFGS: 112 11:57:20 -32.002631 0.300855 BFGS: 113 11:57:21 -32.008427 0.299623 BFGS: 114 11:57:21 -32.014614 0.298305 BFGS: 115 11:57:21 -32.021253 0.296891 BFGS: 116 11:57:21 -32.028366 0.295463 BFGS: 117 11:57:21 -32.035980 0.294028 BFGS: 118 11:57:21 -32.044111 0.292556 BFGS: 119 11:57:21 -32.052746 0.291068 BFGS: 120 11:57:22 -32.061864 0.289580 BFGS: 121 11:57:22 -32.071465 0.288064 BFGS: 122 11:57:22 -32.081481 0.286530 BFGS: 123 11:57:22 -32.091888 0.284980 BFGS: 124 11:57:22 -32.102668 0.283405 BFGS: 125 11:57:22 -32.113801 0.281796 BFGS: 126 11:57:22 -32.125267 0.280142 BFGS: 127 11:57:22 -32.137046 0.278430 BFGS: 128 11:57:22 -32.149118 0.276647 BFGS: 129 11:57:22 -32.161464 0.274780 BFGS: 130 11:57:23 -32.174063 0.272814 BFGS: 131 11:57:23 -32.186897 0.270735 BFGS: 132 11:57:23 -32.199917 0.268579 BFGS: 133 11:57:23 -32.213263 0.266257 BFGS: 134 11:57:23 -32.227009 0.263757 BFGS: 135 11:57:23 -32.241280 0.260943 BFGS: 136 11:57:23 -32.256062 0.257784 BFGS: 137 11:57:23 -32.271336 0.254238 BFGS: 138 11:57:23 -32.287080 0.250260 BFGS: 139 11:57:23 -32.303021 0.245715 BFGS: 140 11:57:24 -32.318507 0.240732 BFGS: 141 11:57:24 -32.333578 0.240375 BFGS: 142 11:57:24 -32.348268 0.244459 BFGS: 143 11:57:24 -32.362597 0.247961 BFGS: 144 11:57:24 -32.376573 0.250827 BFGS: 145 11:57:24 -32.390205 0.253048 BFGS: 146 11:57:24 -32.403492 0.254484 BFGS: 147 11:57:24 -32.416440 0.255006 BFGS: 148 11:57:24 -32.429044 0.254500 BFGS: 149 11:57:25 -32.441292 0.252870 BFGS: 150 11:57:25 -32.453170 0.250024 BFGS: 151 11:57:25 -32.464658 0.245882 BFGS: 152 11:57:25 -32.475734 0.240365 BFGS: 153 11:57:25 -32.486375 0.233400 BFGS: 154 11:57:25 -32.496552 0.224912 BFGS: 155 11:57:25 -32.506220 0.214538 BFGS: 156 11:57:25 -32.515380 0.202304 BFGS: 157 11:57:25 -32.524005 0.188136 BFGS: 158 11:57:25 -32.532059 0.171870 BFGS: 159 11:57:26 -32.539516 0.153285 BFGS: 160 11:57:26 -32.546234 0.132529 BFGS: 161 11:57:26 -32.551740 0.111672 BFGS: 162 11:57:26 -32.556305 0.091213 BFGS: 163 11:57:26 -32.560188 0.084793 BFGS: 164 11:57:26 -32.563619 0.079731 BFGS: 165 11:57:26 -32.566775 0.074704 BFGS: 166 11:57:26 -32.569774 0.069718 BFGS: 167 11:57:26 -32.572680 0.067376 BFGS: 168 11:57:26 -32.575511 0.064572 BFGS: 169 11:57:26 -32.578250 0.059861 BFGS: 170 11:57:27 -32.580846 0.053245 BFGS: 171 11:57:27 -32.583220 0.049251 BFGS: 172 11:57:27 -32.585265 0.054770 BFGS: 173 11:57:27 -32.586845 0.057887 BFGS: 174 11:57:27 -32.587744 0.056336 BFGS: 175 11:57:27 -32.588152 0.050573 BFGS: 176 11:57:27 -32.588960 0.032849 BFGS: 177 11:57:27 -32.589458 0.028388 BFGS: 178 11:57:27 -32.590038 0.025500 BFGS: 179 11:57:28 -32.590558 0.019722 BFGS: 180 11:57:28 -32.590892 0.012636 BFGS: 181 11:57:28 -32.591000 0.011752 BFGS: 182 11:57:28 -32.591051 0.011088 BFGS: 183 11:57:28 -32.591121 0.010232 BFGS: 184 11:57:28 -32.591221 0.009803 BFGS: 185 11:57:28 -32.591316 0.010516 BFGS: 186 11:57:28 -32.591375 0.011835 BFGS: 187 11:57:28 -32.591412 0.012769 BFGS: 188 11:57:28 -32.591448 0.013175 BFGS: 189 11:57:28 -32.591485 0.012749 BFGS: 190 11:57:29 -32.591506 0.011728 BFGS: 191 11:57:29 -32.591515 0.010951 BFGS: 192 11:57:29 -32.591524 0.010346 BFGS: 193 11:57:29 -32.591546 0.009407 BFGS: 194 11:57:29 -32.591598 0.007979 BFGS: 195 11:57:29 -32.591713 0.008050 BFGS: 196 11:57:29 -32.591914 0.012982 BFGS: 197 11:57:29 -32.592147 0.017655 BFGS: 198 11:57:29 -32.592293 0.018027 BFGS: 199 11:57:29 -32.592350 0.014699 BFGS: 200 11:57:30 -32.592378 0.010411 BFGS: 201 11:57:30 -32.592404 0.004666 BFGS: 202 11:57:30 -32.592418 0.001335 BFGS: 203 11:57:30 -32.592422 0.000424 BFGS: 204 11:57:30 -32.592422 0.000109 BFGS: 205 11:57:30 -32.592422 0.000009 BFGS: 206 11:57:30 -32.592422 0.000004 BFGS: 207 11:57:30 -32.592422 0.000002 BFGS: 208 11:57:30 -32.592422 0.000000 BFGS: 209 11:57:30 -32.592422 0.000000 BFGS: 210 11:57:30 -32.592422 0.000000 Minimization converged after 210 steps. Maximum force component: 4.165876986661445e-09 eV/Angstrom Maximum stress component: 9.562170681372113e-11 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.50000000e-01 2.50000000e-01 0.00000000e+00] [7.50000000e-01 7.50000000e-01 0.00000000e+00] [7.50000000e-01 2.50000000e-01 0.00000000e+00] [2.50000000e-01 7.50000000e-01 0.00000000e+00] [8.06252828e-01 1.98767456e-36 3.70022003e-36] [1.93747172e-01 0.00000000e+00 0.00000000e+00] [6.93747172e-01 5.00000000e-01 8.11966257e-36] [3.06252828e-01 5.00000000e-01 2.48468970e-35] [8.47254918e-01 2.29209919e-37 5.00000000e-01] [1.52745082e-01 0.00000000e+00 5.00000000e-01] [6.52745082e-01 5.00000000e-01 5.00000000e-01] [3.47254918e-01 5.00000000e-01 5.00000000e-01] [8.03377638e-37 1.77932883e-01 3.13578285e-35] [0.00000000e+00 8.22067117e-01 2.26349157e-35] [5.00000000e-01 3.22067117e-01 0.00000000e+00] [5.00000000e-01 6.77932883e-01 0.00000000e+00] [8.52882420e-01 8.60520391e-01 9.24619141e-01] [1.47117580e-01 1.39479609e-01 9.24619141e-01] [1.47117580e-01 8.60520391e-01 7.53808593e-02] [8.52882420e-01 1.39479609e-01 7.53808593e-02] [6.47117580e-01 6.39479609e-01 7.53808593e-02] [3.52882420e-01 3.60520391e-01 7.53808593e-02] [3.52882420e-01 6.39479609e-01 9.24619141e-01] [6.47117580e-01 3.60520391e-01 9.24619141e-01]] cellpar = Cell([9.951527249469182, 10.096800483987073, 5.2008847374991864]) forces = [[ 9.81296349e-31 9.95621396e-31 5.12846830e-31] [ 9.81296349e-31 0.00000000e+00 5.12846830e-31] [-6.82307618e-31 -1.68011111e-30 4.48740976e-31] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.04413126e-09 0.00000000e+00 -2.56423415e-31] [ 1.04413126e-09 0.00000000e+00 -1.92317561e-31] [ 1.04413126e-09 0.00000000e+00 0.00000000e+00] [-1.04413126e-09 0.00000000e+00 0.00000000e+00] [ 1.01303271e-09 0.00000000e+00 -1.28211708e-31] [-1.01303271e-09 -1.53135127e-32 -1.28211708e-31] [-1.01303271e-09 -9.72286520e-33 2.56423415e-31] [ 1.01303271e-09 0.00000000e+00 -6.41058538e-32] [ 0.00000000e+00 1.65690686e-09 0.00000000e+00] [ 0.00000000e+00 -1.65690686e-09 0.00000000e+00] [ 0.00000000e+00 -1.65690686e-09 1.28211708e-31] [ 0.00000000e+00 1.65690686e-09 0.00000000e+00] [-1.46400390e-09 4.16587699e-09 -3.71083818e-10] [ 1.46400390e-09 -4.16587699e-09 -3.71083818e-10] [ 1.46400390e-09 4.16587699e-09 3.71083818e-10] [-1.46400390e-09 -4.16587699e-09 3.71083818e-10] [ 1.46400390e-09 -4.16587699e-09 3.71083818e-10] [-1.46400390e-09 4.16587699e-09 3.71083818e-10] [-1.46400390e-09 -4.16587699e-09 -3.71083818e-10] [ 1.46400390e-09 4.16587699e-09 -3.71083818e-10]] stress = [-9.56217068e-11 -5.38139622e-11 -3.64486801e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -1.3580175731495912 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0