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 19:33:16 -24.514602 2.0475 BFGS: 1 19:33:16 -25.141040 1.7832 BFGS: 2 19:33:16 -25.947116 1.6072 BFGS: 3 19:33:16 -26.404388 1.2682 BFGS: 4 19:33:16 -26.626541 0.8197 BFGS: 5 19:33:16 -26.734461 0.7604 BFGS: 6 19:33:16 -26.851074 0.8208 BFGS: 7 19:33:16 -26.987460 0.8685 BFGS: 8 19:33:16 -27.095058 0.8699 BFGS: 9 19:33:16 -27.187213 0.8452 BFGS: 10 19:33:16 -27.269102 0.8282 BFGS: 11 19:33:16 -27.349849 0.8178 BFGS: 12 19:33:16 -27.431025 0.8108 BFGS: 13 19:33:16 -27.512232 0.8063 BFGS: 14 19:33:16 -27.592828 0.8036 BFGS: 15 19:33:16 -27.672227 0.8019 BFGS: 16 19:33:16 -27.749967 0.8005 BFGS: 17 19:33:16 -27.825799 0.8001 BFGS: 18 19:33:16 -27.899512 0.8002 BFGS: 19 19:33:16 -27.971102 0.8010 BFGS: 20 19:33:16 -28.040642 0.8024 BFGS: 21 19:33:16 -28.108361 0.8046 BFGS: 22 19:33:16 -28.174539 0.8072 BFGS: 23 19:33:16 -28.239409 0.8101 BFGS: 24 19:33:16 -28.303206 0.8131 BFGS: 25 19:33:16 -28.366139 0.8161 BFGS: 26 19:33:16 -28.428390 0.8191 BFGS: 27 19:33:16 -28.490072 0.8220 BFGS: 28 19:33:16 -28.551445 0.8247 BFGS: 29 19:33:16 -28.612555 0.8271 BFGS: 30 19:33:16 -28.673373 0.8293 BFGS: 31 19:33:16 -28.733916 0.8406 BFGS: 32 19:33:16 -28.794200 0.8592 BFGS: 33 19:33:16 -28.854235 0.8769 BFGS: 34 19:33:16 -28.914021 0.8937 BFGS: 35 19:33:16 -28.973554 0.9095 BFGS: 36 19:33:16 -29.032828 0.9244 BFGS: 37 19:33:16 -29.091832 0.9384 BFGS: 38 19:33:16 -29.150556 0.9515 BFGS: 39 19:33:16 -29.208989 0.9637 BFGS: 40 19:33:16 -29.267121 0.9749 BFGS: 41 19:33:16 -29.324943 0.9853 BFGS: 42 19:33:16 -29.382402 0.9947 BFGS: 43 19:33:16 -29.439587 1.0031 BFGS: 44 19:33:16 -29.496435 1.0104 BFGS: 45 19:33:16 -29.552924 1.0162 BFGS: 46 19:33:16 -29.609065 1.0210 BFGS: 47 19:33:16 -29.664905 1.0245 BFGS: 48 19:33:16 -29.720423 1.0269 BFGS: 49 19:33:16 -29.775596 1.0282 BFGS: 50 19:33:16 -29.830443 1.0282 BFGS: 51 19:33:16 -29.884905 1.0269 BFGS: 52 19:33:16 -29.939075 1.0245 BFGS: 53 19:33:16 -29.992973 1.0207 BFGS: 54 19:33:16 -30.046635 1.0160 BFGS: 55 19:33:16 -30.100029 1.0098 BFGS: 56 19:33:16 -30.153240 1.0021 BFGS: 57 19:33:16 -30.206302 0.9931 BFGS: 58 19:33:16 -30.259244 0.9828 BFGS: 59 19:33:16 -30.312092 0.9711 BFGS: 60 19:33:16 -30.364860 0.9580 BFGS: 61 19:33:16 -30.417575 0.9436 BFGS: 62 19:33:16 -30.470260 0.9280 BFGS: 63 19:33:16 -30.522925 0.9113 BFGS: 64 19:33:16 -30.575548 0.8931 BFGS: 65 19:33:17 -30.628215 0.8737 BFGS: 66 19:33:17 -30.680841 0.8533 BFGS: 67 19:33:17 -30.733366 0.8320 BFGS: 68 19:33:17 -30.785732 0.8098 BFGS: 69 19:33:17 -30.837863 0.7866 BFGS: 70 19:33:17 -30.889653 0.7721 BFGS: 71 19:33:17 -30.941041 0.7631 BFGS: 72 19:33:17 -30.991953 0.7525 BFGS: 73 19:33:17 -31.042295 0.7406 BFGS: 74 19:33:17 -31.091981 0.7274 BFGS: 75 19:33:17 -31.140996 0.7129 BFGS: 76 19:33:17 -31.189187 0.6970 BFGS: 77 19:33:17 -31.236434 0.6798 BFGS: 78 19:33:17 -31.282627 0.6613 BFGS: 79 19:33:17 -31.327666 0.6416 BFGS: 80 19:33:17 -31.371455 0.6208 BFGS: 81 19:33:17 -31.413908 0.5990 BFGS: 82 19:33:17 -31.454947 0.5763 BFGS: 83 19:33:17 -31.494501 0.5528 BFGS: 84 19:33:17 -31.532511 0.5286 BFGS: 85 19:33:17 -31.568924 0.5038 BFGS: 86 19:33:17 -31.603700 0.4785 BFGS: 87 19:33:17 -31.636806 0.4528 BFGS: 88 19:33:17 -31.668222 0.4268 BFGS: 89 19:33:17 -31.697934 0.4006 BFGS: 90 19:33:17 -31.725939 0.3743 BFGS: 91 19:33:17 -31.752241 0.3480 BFGS: 92 19:33:17 -31.776855 0.3217 BFGS: 93 19:33:17 -31.799801 0.3014 BFGS: 94 19:33:17 -31.821119 0.3029 BFGS: 95 19:33:17 -31.840841 0.3043 BFGS: 96 19:33:17 -31.859011 0.3054 BFGS: 97 19:33:17 -31.875678 0.3062 BFGS: 98 19:33:17 -31.890900 0.3069 BFGS: 99 19:33:17 -31.904740 0.3073 BFGS: 100 19:33:17 -31.917267 0.3076 BFGS: 101 19:33:17 -31.928558 0.3077 BFGS: 102 19:33:17 -31.938697 0.3077 BFGS: 103 19:33:17 -31.947779 0.3075 BFGS: 104 19:33:17 -31.955905 0.3071 BFGS: 105 19:33:17 -31.963190 0.3067 BFGS: 106 19:33:17 -31.969759 0.3061 BFGS: 107 19:33:17 -31.975754 0.3055 BFGS: 108 19:33:17 -31.981325 0.3047 BFGS: 109 19:33:17 -31.986635 0.3039 BFGS: 110 19:33:17 -31.991859 0.3030 BFGS: 111 19:33:17 -31.997143 0.3020 BFGS: 112 19:33:17 -32.002631 0.3009 BFGS: 113 19:33:17 -32.008427 0.2996 BFGS: 114 19:33:17 -32.014614 0.2983 BFGS: 115 19:33:17 -32.021253 0.2969 BFGS: 116 19:33:17 -32.028366 0.2955 BFGS: 117 19:33:17 -32.035980 0.2940 BFGS: 118 19:33:17 -32.044111 0.2926 BFGS: 119 19:33:17 -32.052746 0.2911 BFGS: 120 19:33:17 -32.061864 0.2896 BFGS: 121 19:33:17 -32.071465 0.2881 BFGS: 122 19:33:17 -32.081481 0.2865 BFGS: 123 19:33:17 -32.091888 0.2850 BFGS: 124 19:33:17 -32.102668 0.2834 BFGS: 125 19:33:17 -32.113801 0.2818 BFGS: 126 19:33:17 -32.125267 0.2801 BFGS: 127 19:33:17 -32.137046 0.2784 BFGS: 128 19:33:17 -32.149118 0.2766 BFGS: 129 19:33:17 -32.161464 0.2748 BFGS: 130 19:33:17 -32.174063 0.2728 BFGS: 131 19:33:17 -32.186897 0.2707 BFGS: 132 19:33:17 -32.199917 0.2686 BFGS: 133 19:33:17 -32.213263 0.2663 BFGS: 134 19:33:17 -32.227009 0.2638 BFGS: 135 19:33:17 -32.241280 0.2609 BFGS: 136 19:33:17 -32.256062 0.2578 BFGS: 137 19:33:17 -32.271336 0.2542 BFGS: 138 19:33:17 -32.287080 0.2503 BFGS: 139 19:33:17 -32.303021 0.2457 BFGS: 140 19:33:17 -32.318507 0.2407 BFGS: 141 19:33:17 -32.333578 0.2404 BFGS: 142 19:33:17 -32.348268 0.2445 BFGS: 143 19:33:17 -32.362597 0.2480 BFGS: 144 19:33:17 -32.376573 0.2508 BFGS: 145 19:33:17 -32.390205 0.2530 BFGS: 146 19:33:17 -32.403492 0.2545 BFGS: 147 19:33:17 -32.416440 0.2550 BFGS: 148 19:33:17 -32.429044 0.2545 BFGS: 149 19:33:17 -32.441292 0.2529 BFGS: 150 19:33:17 -32.453170 0.2500 BFGS: 151 19:33:17 -32.464658 0.2459 BFGS: 152 19:33:17 -32.475734 0.2404 BFGS: 153 19:33:17 -32.486375 0.2334 BFGS: 154 19:33:17 -32.496552 0.2249 BFGS: 155 19:33:17 -32.506220 0.2145 BFGS: 156 19:33:17 -32.515380 0.2023 BFGS: 157 19:33:17 -32.524005 0.1881 BFGS: 158 19:33:17 -32.532059 0.1719 BFGS: 159 19:33:17 -32.539516 0.1533 BFGS: 160 19:33:17 -32.546234 0.1325 BFGS: 161 19:33:17 -32.551740 0.1117 BFGS: 162 19:33:17 -32.556305 0.0912 BFGS: 163 19:33:17 -32.560188 0.0848 BFGS: 164 19:33:17 -32.563619 0.0797 BFGS: 165 19:33:17 -32.566775 0.0747 BFGS: 166 19:33:17 -32.569774 0.0697 BFGS: 167 19:33:17 -32.572680 0.0674 BFGS: 168 19:33:17 -32.575511 0.0646 BFGS: 169 19:33:17 -32.578250 0.0599 BFGS: 170 19:33:17 -32.580846 0.0532 BFGS: 171 19:33:17 -32.583220 0.0493 BFGS: 172 19:33:17 -32.585265 0.0548 BFGS: 173 19:33:17 -32.586845 0.0579 BFGS: 174 19:33:17 -32.587744 0.0563 BFGS: 175 19:33:17 -32.588152 0.0506 BFGS: 176 19:33:17 -32.588960 0.0328 BFGS: 177 19:33:17 -32.589458 0.0284 BFGS: 178 19:33:17 -32.590038 0.0255 BFGS: 179 19:33:17 -32.590558 0.0197 BFGS: 180 19:33:17 -32.590892 0.0126 BFGS: 181 19:33:17 -32.591000 0.0118 BFGS: 182 19:33:17 -32.591051 0.0111 BFGS: 183 19:33:17 -32.591121 0.0102 BFGS: 184 19:33:17 -32.591221 0.0098 BFGS: 185 19:33:17 -32.591316 0.0105 BFGS: 186 19:33:17 -32.591375 0.0118 BFGS: 187 19:33:17 -32.591412 0.0128 BFGS: 188 19:33:17 -32.591448 0.0132 BFGS: 189 19:33:17 -32.591485 0.0127 BFGS: 190 19:33:17 -32.591506 0.0117 BFGS: 191 19:33:17 -32.591515 0.0110 BFGS: 192 19:33:17 -32.591524 0.0103 BFGS: 193 19:33:17 -32.591546 0.0094 BFGS: 194 19:33:17 -32.591598 0.0080 BFGS: 195 19:33:17 -32.591713 0.0081 BFGS: 196 19:33:17 -32.591914 0.0130 BFGS: 197 19:33:17 -32.592147 0.0177 BFGS: 198 19:33:17 -32.592293 0.0180 BFGS: 199 19:33:17 -32.592350 0.0147 BFGS: 200 19:33:17 -32.592378 0.0104 BFGS: 201 19:33:17 -32.592404 0.0047 BFGS: 202 19:33:17 -32.592418 0.0013 BFGS: 203 19:33:17 -32.592422 0.0004 BFGS: 204 19:33:17 -32.592422 0.0001 BFGS: 205 19:33:17 -32.592422 0.0000 BFGS: 206 19:33:17 -32.592422 0.0000 BFGS: 207 19:33:17 -32.592422 0.0000 BFGS: 208 19:33:17 -32.592422 0.0000 BFGS: 209 19:33:17 -32.592422 0.0000 BFGS: 210 19:33:17 -32.592422 0.0000 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