element(s): ['O', 'Si'] AFLOW prototype label: A2B_aP12_1_8a_4a Parameter names: ['a', 'b/a', 'c/a', 'alpha', 'beta', 'gamma', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12'] model type (only 'standard' supported at this time): standard number of parameter sets: 3 Parameter values for parameter set 0: ['4.8148', '1.0090554', '1.2337792', '90.6769', '93.4213', '104.9604', '0.83444658', '0.74316558', '0.34789913', '0.31031066', '0.56129773', '0.4409883', '0.2622917', '0.99750129', '0.65820089', '0.99658833', '0.21559092', '0.17096706', '0.70388831', '0.8997527', '0.88210274', '0.49799755', '0.35970518', '0.017010708', '0.18151059', '0.74077863', '0.040367867', '0.83099114', '0.40874711', '0.68029927', '0.92167637', '0.88407129', '0.10373225', '0.054298238', '0.67769524', '0.55407388', '0.27578218', '0.47620465', '0.16974965', '0.57041835', '0.17076969', '0.80067824'] Parameter values for parameter set 1: ['5.8657', '1.2285831', '0.88604941', '90.2824', '90.3358', '89.1585', '0.41459729', '0.0082198577', '0.029490745', '0.58625089', '0.9918205', '0.50884854', '0.012148495', '0.77078629', '0.28170374', '0.98828716', '0.22919128', '0.78031836', '0.20125141', '0.28788392', '0.28417671', '0.79932241', '0.71162227', '0.78413436', '0.20658201', '0.70532472', '0.78417706', '0.79242869', '0.29549605', '0.27851723', '0.99595039', '0.34010478', '0.50398068', '0.0044277995', '0.65861506', '0.0050105426', '0.0019353736', '0.66366922', '0.56105863', '0.99681808', '0.33726605', '0.060483403'] Parameter values for parameter set 2: ['5.1347', '0.82078797', '1.4132666', '85.4688', '90.8162', '94.3029', '0.26152311', '0.036363248', '0.47375313', '0.31276043', '0.7767732', '0.35014332', '0.91432073', '0.44746606', '0.523864', '0.48075394', '0.4523015', '0.75993705', '0.72084256', '0.97188126', '0.73971897', '0.69888876', '0.71358261', '0.064416172', '0.076492034', '0.34730142', '0.1688373', '0.21668388', '0.85548518', '0.93675313', '0.9768157', '0.5784031', '0.99226111', '0.50670267', '0.76834979', '0.87917566', '0.15030203', '0.39754504', '0.38406876', '0.78917417', '0.35432758', '0.72707139'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.83444658 0.74316558 0.34789913] [0.31031066 0.56129773 0.4409883 ] [0.2622917 0.99750129 0.65820089] [0.99658833 0.21559092 0.17096706] [0.70388831 0.8997527 0.88210274] [0.49799755 0.35970518 0.01701071] [0.18151059 0.74077863 0.04036787] [0.83099114 0.40874711 0.68029927] [0.92167637 0.88407129 0.10373225] [0.05429824 0.67769524 0.55407388] [0.27578218 0.47620465 0.16974965] [0.57041835 0.17076969 0.80067824]] spacegroup = 1 cell = [[4.8148, 0, 0], [-1.2542026807833, 4.6937219981073, 0], [-0.35450804425506, -0.16736884359099, 5.9274500315695]] ========================================= Step Time Energy fmax BFGS: 0 17:03:52 -73.667038 13.436457 BFGS: 1 17:03:53 -75.290360 8.899868 BFGS: 2 17:03:53 -73.750691 15.825610 BFGS: 3 17:03:53 -75.103069 20.238488 BFGS: 4 17:03:53 -75.007135 4.511419 BFGS: 5 17:03:53 -75.332148 3.109811 BFGS: 6 17:03:53 -75.350776 30.162202 BFGS: 7 17:03:53 -75.418571 2.826488 BFGS: 8 17:03:53 -75.459735 2.652079 BFGS: 9 17:03:53 -74.020605 23.994737 BFGS: 10 17:03:53 -75.552133 3.436868 BFGS: 11 17:03:53 -75.607782 5.443255 BFGS: 12 17:03:53 -74.924981 34.896889 BFGS: 13 17:03:53 -75.667117 7.104167 BFGS: 14 17:03:53 -75.711324 4.725811 BFGS: 15 17:03:53 -75.613094 29.889299 BFGS: 16 17:03:54 -75.739427 3.313285 BFGS: 17 17:03:54 -75.787975 3.236248 BFGS: 18 17:03:54 -73.275519 63.121971 BFGS: 19 17:03:54 -73.872473 14.704898 BFGS: 20 17:03:54 -74.723773 45.594672 BFGS: 21 17:03:54 -74.011724 43.330287 BFGS: 22 17:03:54 -74.263530 6.638241 BFGS: 23 17:03:54 -75.093469 9.905483 BFGS: 24 17:03:54 -73.893902 61.603987 BFGS: 25 17:03:54 -75.451537 9.033078 BFGS: 26 17:03:54 -75.563475 10.316317 BFGS: 27 17:03:54 -74.576412 69.119187 BFGS: 28 17:03:54 -75.466341 36.820140 BFGS: 29 17:03:54 -75.476648 4.091868 BFGS: 30 17:03:55 -75.517077 4.884385 BFGS: 31 17:03:55 -75.625103 4.822014 BFGS: 32 17:03:55 -75.647233 6.718337 BFGS: 33 17:03:55 -75.691806 4.130447 BFGS: 34 17:03:55 -75.731951 4.250722 BFGS: 35 17:03:55 -75.057479 112.505644 BFGS: 36 17:03:55 -75.760437 4.202847 BFGS: 37 17:03:55 -75.782541 4.577589 BFGS: 38 17:03:55 -73.939019 94.906359 BFGS: 39 17:03:55 -75.822374 5.405287 BFGS: 40 17:03:55 -75.857547 2.132527 BFGS: 41 17:03:55 -75.853184 8.660585 BFGS: 42 17:03:55 -75.867211 2.778630 BFGS: 43 17:03:55 -75.870094 2.220075 BFGS: 44 17:03:56 -75.875070 0.997814 BFGS: 45 17:03:56 -75.876764 0.961537 BFGS: 46 17:03:56 -75.880144 1.327636 BFGS: 47 17:03:56 -75.882177 1.945047 BFGS: 48 17:03:56 -75.884043 2.217739 BFGS: 49 17:03:57 -75.886178 2.125405 BFGS: 50 17:03:57 -75.889122 1.530711 BFGS: 51 17:03:57 -75.892019 0.844055 BFGS: 52 17:03:58 -75.894319 0.580327 BFGS: 53 17:03:58 -75.895792 0.642796 BFGS: 54 17:03:58 -75.896704 0.652715 BFGS: 55 17:03:58 -75.897649 0.704143 BFGS: 56 17:03:58 -75.898513 0.722502 BFGS: 57 17:03:59 -75.899265 0.827651 BFGS: 58 17:03:59 -75.902648 2.161504 BFGS: 59 17:03:59 -74.338189 53.270049 BFGS: 60 17:03:59 -75.904030 1.265486 BFGS: 61 17:04:00 -75.905623 1.347380 BFGS: 62 17:04:00 -75.911315 1.310912 BFGS: 63 17:04:00 -75.912630 0.729200 BFGS: 64 17:04:00 -75.913216 0.248960 BFGS: 65 17:04:01 -75.913475 0.259902 BFGS: 66 17:04:01 -75.913727 0.309175 BFGS: 67 17:04:01 -75.914079 0.293191 BFGS: 68 17:04:01 -75.914294 0.223653 BFGS: 69 17:04:01 -75.914463 0.168381 BFGS: 70 17:04:01 -75.914572 0.191269 BFGS: 71 17:04:01 -75.914664 0.213957 BFGS: 72 17:04:02 -75.914748 0.237350 BFGS: 73 17:04:02 -75.914878 0.240826 BFGS: 74 17:04:02 -75.915090 0.248858 BFGS: 75 17:04:03 -75.915422 0.296282 BFGS: 76 17:04:03 -75.915765 0.251230 BFGS: 77 17:04:04 -75.916093 0.184383 BFGS: 78 17:04:04 -75.916338 0.184130 BFGS: 79 17:04:04 -75.916396 0.184464 BFGS: 80 17:04:05 -75.916334 0.180885 BFGS: 81 17:04:05 -75.916248 0.174164 BFGS: 82 17:04:05 -75.916156 0.171196 BFGS: 83 17:04:05 -75.916120 0.187452 BFGS: 84 17:04:06 -75.916167 0.178215 BFGS: 85 17:04:06 -75.916292 0.185250 BFGS: 86 17:04:06 -75.916398 0.203810 BFGS: 87 17:04:07 -75.916527 0.227329 BFGS: 88 17:04:07 -75.916643 0.244365 BFGS: 89 17:04:07 -75.916741 0.245001 BFGS: 90 17:04:08 -75.916818 0.224937 BFGS: 91 17:04:08 -75.916820 0.193977 BFGS: 92 17:04:09 -75.916902 0.166620 BFGS: 93 17:04:09 -75.916990 0.148081 BFGS: 94 17:04:09 -75.917071 0.141928 BFGS: 95 17:04:09 -75.917143 0.146747 BFGS: 96 17:04:10 -75.917185 0.159054 BFGS: 97 17:04:10 -75.917211 0.171311 BFGS: 98 17:04:11 -75.917246 0.177261 BFGS: 99 17:04:11 -75.917313 0.174859 BFGS: 100 17:04:11 -75.917416 0.166539 BFGS: 101 17:04:12 -75.917544 0.157264 BFGS: 102 17:04:12 -75.917690 0.150646 BFGS: 103 17:04:12 -75.917826 0.149904 BFGS: 104 17:04:12 -75.917905 0.156046 BFGS: 105 17:04:13 -75.917922 0.165029 BFGS: 106 17:04:13 -75.917912 0.174217 BFGS: 107 17:04:13 -75.917895 0.184177 BFGS: 108 17:04:13 -75.917956 0.192858 BFGS: 109 17:04:14 -75.917977 0.196107 BFGS: 110 17:04:14 -75.918056 0.191133 BFGS: 111 17:04:15 -75.918153 0.180942 BFGS: 112 17:04:15 -75.918240 0.169001 BFGS: 113 17:04:15 -75.918208 0.162400 BFGS: 114 17:04:16 -75.918170 0.151326 BFGS: 115 17:04:16 -75.918067 0.153977 BFGS: 116 17:04:16 -75.917995 0.162239 BFGS: 117 17:04:17 -75.917935 0.173883 BFGS: 118 17:04:17 -75.917949 0.183744 BFGS: 119 17:04:17 -75.918015 0.201867 BFGS: 120 17:04:18 -75.918216 0.195531 BFGS: 121 17:04:18 -75.918515 0.167864 BFGS: 122 17:04:18 -75.918836 0.145045 BFGS: 123 17:04:19 -75.919084 0.123875 BFGS: 124 17:04:19 -75.919226 0.166853 BFGS: 125 17:04:19 -75.919373 0.187727 BFGS: 126 17:04:19 -75.919477 0.176809 BFGS: 127 17:04:20 -75.919628 0.138334 BFGS: 128 17:04:20 -75.919878 0.099066 BFGS: 129 17:04:20 -75.920183 0.089606 BFGS: 130 17:04:20 -75.920652 0.141780 BFGS: 131 17:04:21 -75.921260 0.216441 BFGS: 132 17:04:21 -75.921983 0.297437 BFGS: 133 17:04:21 -75.922540 0.343187 BFGS: 134 17:04:22 -75.922585 0.319739 BFGS: 135 17:04:22 -75.922692 0.257367 BFGS: 136 17:04:22 -75.922741 0.193955 BFGS: 137 17:04:22 -75.922819 0.143645 BFGS: 138 17:04:23 -75.922902 0.084448 BFGS: 139 17:04:23 -75.922967 0.050773 BFGS: 140 17:04:23 -75.923003 0.033715 BFGS: 141 17:04:24 -75.923016 0.045928 BFGS: 142 17:04:24 -75.923011 0.065206 BFGS: 143 17:04:24 -75.923008 0.076038 BFGS: 144 17:04:25 -75.923014 0.079993 BFGS: 145 17:04:25 -75.923046 0.076037 BFGS: 146 17:04:25 -75.923109 0.065023 BFGS: 147 17:04:26 -75.923189 0.063351 BFGS: 148 17:04:26 -75.923249 0.045011 BFGS: 149 17:04:26 -75.923274 0.028089 BFGS: 150 17:04:26 -75.923271 0.022783 BFGS: 151 17:04:27 -75.923263 0.016842 BFGS: 152 17:04:27 -75.923259 0.009683 BFGS: 153 17:04:27 -75.923259 0.004581 BFGS: 154 17:04:27 -75.923261 0.005386 BFGS: 155 17:04:28 -75.923264 0.008677 BFGS: 156 17:04:28 -75.923266 0.011999 BFGS: 157 17:04:28 -75.923266 0.014784 BFGS: 158 17:04:28 -75.923263 0.016192 BFGS: 159 17:04:29 -75.923258 0.013980 BFGS: 160 17:04:29 -75.923255 0.008679 BFGS: 161 17:04:29 -75.923255 0.003398 BFGS: 162 17:04:29 -75.923255 0.001167 BFGS: 163 17:04:30 -75.923255 0.001316 BFGS: 164 17:04:30 -75.923255 0.002013 BFGS: 165 17:04:30 -75.923254 0.002342 BFGS: 166 17:04:30 -75.923253 0.001760 BFGS: 167 17:04:31 -75.923253 0.001877 BFGS: 168 17:04:31 -75.923254 0.001571 BFGS: 169 17:04:31 -75.923255 0.000835 BFGS: 170 17:04:31 -75.923256 0.000317 BFGS: 171 17:04:32 -75.923257 0.000250 BFGS: 172 17:04:32 -75.923257 0.000327 BFGS: 173 17:04:32 -75.923257 0.000273 BFGS: 174 17:04:32 -75.923257 0.000131 BFGS: 175 17:04:33 -75.923257 0.000034 BFGS: 176 17:04:33 -75.923257 0.000013 BFGS: 177 17:04:33 -75.923257 0.000005 BFGS: 178 17:04:34 -75.923257 0.000002 BFGS: 179 17:04:34 -75.923257 0.000001 BFGS: 180 17:04:34 -75.923257 0.000001 BFGS: 181 17:04:34 -75.923257 0.000000 BFGS: 182 17:04:35 -75.923257 0.000001 BFGS: 183 17:04:35 -75.923257 0.000001 BFGS: 184 17:04:35 -75.923257 0.000000 BFGS: 185 17:04:36 -75.923257 0.000000 BFGS: 186 17:04:36 -75.923257 0.000000 BFGS: 187 17:04:37 -75.923257 0.000000 BFGS: 188 17:04:37 -75.923257 0.000000 BFGS: 189 17:04:37 -75.923257 0.000000 BFGS: 190 17:04:37 -75.923257 0.000000 BFGS: 191 17:04:38 -75.923257 0.000000 BFGS: 192 17:04:38 -75.923257 0.000000 BFGS: 193 17:04:38 -75.923257 0.000000 BFGS: 194 17:04:39 -75.923257 0.000000 BFGS: 195 17:04:39 -75.923257 0.000000 BFGS: 196 17:04:39 -75.923257 0.000000 BFGS: 197 17:04:39 -75.923257 0.000000 BFGS: 198 17:04:39 -75.923257 0.000000 BFGS: 199 17:04:40 -75.923257 0.000000 BFGS: 200 17:04:40 -75.923257 0.000000 BFGS: 201 17:04:40 -75.923257 0.000000 BFGS: 202 17:04:40 -75.923257 0.000000 BFGS: 203 17:04:41 -75.923257 0.000000 BFGS: 204 17:04:41 -75.923257 0.000000 BFGS: 205 17:04:41 -75.923257 0.000001 BFGS: 206 17:04:41 -75.923257 0.000000 BFGS: 207 17:04:41 -75.923257 0.000000 BFGS: 208 17:04:42 -75.923257 0.000000 BFGS: 209 17:04:42 -75.923257 0.000000 BFGS: 210 17:04:42 -75.923257 0.000000 BFGS: 211 17:04:42 -75.923257 0.000000 BFGS: 212 17:04:42 -75.923257 0.000000 BFGS: 213 17:04:43 -75.923257 0.000000 BFGS: 214 17:04:43 -75.923257 0.000000 BFGS: 215 17:04:43 -75.923257 0.000000 BFGS: 216 17:04:44 -75.923257 0.000000 BFGS: 217 17:04:44 -75.923257 0.000000 BFGS: 218 17:04:44 -75.923257 0.000000 BFGS: 219 17:04:44 -75.923257 0.000000 BFGS: 220 17:04:45 -75.923257 0.000000 BFGS: 221 17:04:45 -75.923257 0.000000 BFGS: 222 17:04:45 -75.923257 0.000000 BFGS: 223 17:04:45 -75.923257 0.000000 BFGS: 224 17:04:46 -75.923257 0.000000 BFGS: 225 17:04:46 -75.923257 0.000000 BFGS: 226 17:04:46 -75.923257 0.000000 BFGS: 227 17:04:46 -75.923257 0.000000 BFGS: 228 17:04:46 -75.923257 0.000000 BFGS: 229 17:04:47 -75.923257 0.000000 BFGS: 230 17:04:47 -75.923257 0.000000 BFGS: 231 17:04:47 -75.923257 0.000000 BFGS: 232 17:04:47 -75.923257 0.000000 BFGS: 233 17:04:48 -75.923257 0.000001 BFGS: 234 17:04:48 -75.923257 0.000000 BFGS: 235 17:04:48 -75.923257 0.000000 BFGS: 236 17:04:48 -75.923257 0.000000 BFGS: 237 17:04:48 -75.923257 0.000001 BFGS: 238 17:04:49 -75.923257 0.000000 BFGS: 239 17:04:49 -75.923257 0.000000 BFGS: 240 17:04:49 -75.923257 0.000000 BFGS: 241 17:04:49 -75.923257 0.000000 BFGS: 242 17:04:50 -75.923257 0.000000 BFGS: 243 17:04:50 -75.923257 0.000000 BFGS: 244 17:04:50 -75.923257 0.000000 BFGS: 245 17:04:50 -75.923257 0.000000 BFGS: 246 17:04:50 -75.923257 0.000000 BFGS: 247 17:04:50 -75.923257 0.000000 BFGS: 248 17:04:51 -75.923257 0.000001 BFGS: 249 17:04:51 -75.923257 0.000000 BFGS: 250 17:04:51 -75.923257 0.000000 BFGS: 251 17:04:51 -75.923257 0.000000 BFGS: 252 17:04:52 -75.923257 0.000000 BFGS: 253 17:04:52 -75.923257 0.000000 BFGS: 254 17:04:52 -75.923257 0.000001 BFGS: 255 17:04:52 -75.923257 0.000000 BFGS: 256 17:04:52 -75.923257 0.000000 BFGS: 257 17:04:53 -75.923257 0.000000 BFGS: 258 17:04:53 -75.923257 0.000000 BFGS: 259 17:04:53 -75.923257 0.000000 BFGS: 260 17:04:53 -75.923257 0.000000 BFGS: 261 17:04:53 -75.923257 0.000000 BFGS: 262 17:04:54 -75.923257 0.000000 BFGS: 263 17:04:54 -75.923257 0.000000 BFGS: 264 17:04:54 -75.923257 0.000001 BFGS: 265 17:04:54 -75.923257 0.000000 BFGS: 266 17:04:54 -75.923257 0.000000 BFGS: 267 17:04:55 -75.923257 0.000000 BFGS: 268 17:04:55 -75.923257 0.000001 BFGS: 269 17:04:55 -75.923257 0.000001 BFGS: 270 17:04:55 -75.923257 0.000000 BFGS: 271 17:04:56 -75.923257 0.000001 BFGS: 272 17:04:56 -75.923257 0.000000 BFGS: 273 17:04:56 -75.923257 0.000000 BFGS: 274 17:04:56 -75.923257 0.000000 BFGS: 275 17:04:57 -75.923257 0.000000 BFGS: 276 17:04:57 -75.923257 0.000000 BFGS: 277 17:04:57 -75.923257 0.000000 BFGS: 278 17:04:57 -75.923257 0.000000 BFGS: 279 17:04:57 -75.923257 0.000000 BFGS: 280 17:04:58 -75.923257 0.000001 BFGS: 281 17:04:58 -75.923257 0.000001 BFGS: 282 17:04:58 -75.923257 0.000001 BFGS: 283 17:04:58 -75.923257 0.000001 BFGS: 284 17:04:59 -75.923257 0.000000 BFGS: 285 17:04:59 -75.923257 0.000000 BFGS: 286 17:04:59 -75.923257 0.000000 BFGS: 287 17:04:59 -75.923257 0.000000 Minimization converged after 287 steps. Maximum force component: 5.165867738059637e-09 eV/Angstrom Maximum stress component: 6.097738391773682e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[0.85232785 0.7582845 0.36865823] [0.29682356 0.56157638 0.4123534 ] [0.29754105 0.98628884 0.65227118] [0.98862358 0.22211869 0.17298122] [0.7017761 0.91079504 0.91039813] [0.46874864 0.33903014 0.9966613 ] [0.16324314 0.74448228 0.04542295] [0.84378911 0.4024516 0.68373656] [0.916093 0.88495499 0.12125721] [0.06856852 0.68250413 0.5525735 ] [0.26746347 0.47655014 0.1480405 ] [0.57520198 0.16624329 0.80171579]] cellpar = Cell([[4.881785153828425, -0.15293118885043466, 0.03469686565329487], [-1.090675548894982, 4.661762484814814, 0.17669503274766582], [-0.21090501379153095, -0.16563516639790887, 6.041725379874739]]) forces = [[ 1.24372222e-09 -9.87925884e-10 1.24301591e-09] [-3.22995365e-09 5.38723660e-10 -1.22725233e-09] [-1.45382033e-09 -1.88656413e-09 -6.84201715e-10] [ 3.88319452e-10 2.14130446e-09 6.18739214e-11] [ 8.49404756e-10 -1.80865669e-09 2.74949612e-10] [-1.31327352e-09 1.45567629e-09 1.46874092e-09] [ 5.07087563e-10 -2.18980587e-09 5.91420183e-10] [ 1.77785334e-09 2.25095399e-09 -1.03389475e-09] [-1.45120497e-09 -1.86461355e-11 -2.28812741e-09] [ 5.16586774e-09 -5.92098517e-10 -2.62049273e-09] [-6.97065178e-10 2.66481466e-09 4.95221422e-09] [-1.78692948e-09 -1.56777201e-09 -7.38241121e-10]] stress = [ 3.62388818e-11 -1.52863373e-11 6.09773839e-11 3.56196641e-11 -2.65864204e-11 -1.76868823e-11] energy per atom = -6.230924950113882 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.41459729 0.00821986 0.02949074] [0.58625089 0.9918205 0.50884854] [0.0121485 0.77078629 0.28170374] [0.98828716 0.22919128 0.78031836] [0.20125141 0.28788392 0.28417671] [0.79932241 0.71162227 0.78413436] [0.20658201 0.70532472 0.78417706] [0.79242869 0.29549605 0.27851723] [0.99595039 0.34010478 0.50398068] [0.0044278 0.65861506 0.00501054] [0.00193537 0.66366922 0.56105863] [0.99681808 0.33726605 0.0604834 ]] spacegroup = 1 cell = [[5.8657, 0, 0], [0.10583766879423, 7.2057227699839, 0], [-0.030460242683106, -0.025171762455893, 5.1971497809848]] ========================================= Step Time Energy fmax BFGS: 0 17:05:02 -35.202495 41.256849 BFGS: 1 17:05:02 -41.475721 11.200032 BFGS: 2 17:05:03 -43.858443 11.652442 BFGS: 3 17:05:03 -46.193109 11.776358 BFGS: 4 17:05:03 -46.612401 62.868907 BFGS: 5 17:05:03 -48.909188 40.685149 BFGS: 6 17:05:03 -50.145674 21.460672 BFGS: 7 17:05:03 -51.071002 14.133710 BFGS: 8 17:05:03 -51.624976 7.923219 BFGS: 9 17:05:03 -52.061981 4.236804 BFGS: 10 17:05:04 -52.346553 2.703099 BFGS: 11 17:05:04 -52.540238 2.037974 BFGS: 12 17:05:04 -52.699099 2.329734 BFGS: 13 17:05:04 -52.837791 2.639463 BFGS: 14 17:05:04 -52.970032 2.885808 BFGS: 15 17:05:04 -53.102298 3.063223 BFGS: 16 17:05:04 -53.238655 3.161283 BFGS: 17 17:05:04 -53.378640 3.200058 BFGS: 18 17:05:04 -53.519175 3.216360 BFGS: 19 17:05:05 -53.658541 3.242399 BFGS: 20 17:05:05 -53.785092 3.337519 BFGS: 21 17:05:05 -53.901574 3.466053 BFGS: 22 17:05:05 -54.060721 3.722295 BFGS: 23 17:05:05 -54.215587 3.988362 BFGS: 24 17:05:05 -54.369374 4.271529 BFGS: 25 17:05:06 -54.517106 4.567844 BFGS: 26 17:05:06 -54.691366 4.688448 BFGS: 27 17:05:06 -54.872210 4.694843 BFGS: 28 17:05:06 -55.058027 4.528151 BFGS: 29 17:05:06 -55.247967 4.133753 BFGS: 30 17:05:06 -55.436315 3.491094 BFGS: 31 17:05:06 -55.614768 2.591104 BFGS: 32 17:05:07 -55.780363 2.085175 BFGS: 33 17:05:07 -55.937568 1.885445 BFGS: 34 17:05:07 -56.063057 2.007420 BFGS: 35 17:05:07 -56.154185 2.769489 BFGS: 36 17:05:07 -56.226451 3.555673 BFGS: 37 17:05:07 -56.285669 3.994908 BFGS: 38 17:05:07 -56.334366 4.318564 BFGS: 39 17:05:07 -56.376876 4.056492 BFGS: 40 17:05:07 -56.424103 3.792432 BFGS: 41 17:05:07 -56.478655 3.198715 BFGS: 42 17:05:07 -56.538739 2.298785 BFGS: 43 17:05:07 -56.586874 1.682593 BFGS: 44 17:05:07 -56.627944 1.479774 BFGS: 45 17:05:07 -56.675195 1.559811 BFGS: 46 17:05:07 -56.727491 1.453116 BFGS: 47 17:05:07 -56.774055 1.367956 BFGS: 48 17:05:07 -56.827368 1.667252 BFGS: 49 17:05:07 -56.856349 1.823713 BFGS: 50 17:05:07 -56.886771 1.860446 BFGS: 51 17:05:07 -56.915763 1.721401 BFGS: 52 17:05:07 -56.942362 1.430106 BFGS: 53 17:05:07 -56.970707 1.415250 BFGS: 54 17:05:07 -56.997428 1.416394 BFGS: 55 17:05:07 -57.012020 1.116365 BFGS: 56 17:05:08 -57.021954 0.801768 BFGS: 57 17:05:08 -57.030848 0.689465 BFGS: 58 17:05:08 -57.034167 0.598207 BFGS: 59 17:05:08 -57.038069 0.575334 BFGS: 60 17:05:08 -57.040852 0.466067 BFGS: 61 17:05:08 -57.044257 0.316064 BFGS: 62 17:05:08 -57.046656 0.321921 BFGS: 63 17:05:08 -57.050300 0.350950 BFGS: 64 17:05:08 -57.053463 0.360064 BFGS: 65 17:05:08 -57.057306 0.474240 BFGS: 66 17:05:08 -57.060294 0.554162 BFGS: 67 17:05:08 -57.062534 0.541864 BFGS: 68 17:05:08 -57.064395 0.471314 BFGS: 69 17:05:08 -57.066644 0.347363 BFGS: 70 17:05:08 -57.068934 0.208925 BFGS: 71 17:05:08 -57.071041 0.155357 BFGS: 72 17:05:08 -57.073146 0.169068 BFGS: 73 17:05:08 -57.075751 0.188698 BFGS: 74 17:05:08 -57.078895 0.190480 BFGS: 75 17:05:08 -57.081601 0.165215 BFGS: 76 17:05:08 -57.083385 0.158282 BFGS: 77 17:05:08 -57.085141 0.143365 BFGS: 78 17:05:08 -57.088497 0.276400 BFGS: 79 17:05:08 -57.093834 0.410692 BFGS: 80 17:05:08 -57.099386 0.485770 BFGS: 81 17:05:08 -57.105317 0.554429 BFGS: 82 17:05:08 -57.111701 0.626315 BFGS: 83 17:05:08 -57.118590 0.683816 BFGS: 84 17:05:09 -57.126094 0.724689 BFGS: 85 17:05:09 -57.134310 0.765677 BFGS: 86 17:05:09 -57.143321 0.792208 BFGS: 87 17:05:09 -57.153086 0.790856 BFGS: 88 17:05:09 -57.163471 0.751724 BFGS: 89 17:05:09 -57.174056 0.667642 BFGS: 90 17:05:09 -57.184756 0.505196 BFGS: 91 17:05:09 -57.194465 0.478976 BFGS: 92 17:05:09 -57.205289 0.635881 BFGS: 93 17:05:09 -57.210137 0.778068 BFGS: 94 17:05:09 -57.225180 0.879833 BFGS: 95 17:05:09 -57.247900 0.857470 BFGS: 96 17:05:09 -57.255508 0.666877 BFGS: 97 17:05:09 -57.265856 0.512036 BFGS: 98 17:05:09 -57.282123 0.424621 BFGS: 99 17:05:09 -57.293730 0.429877 BFGS: 100 17:05:10 -57.304942 0.370997 BFGS: 101 17:05:10 -57.314721 0.392328 BFGS: 102 17:05:10 -57.323731 0.328336 BFGS: 103 17:05:10 -57.332293 0.417641 BFGS: 104 17:05:10 -57.339619 0.454351 BFGS: 105 17:05:10 -57.348508 0.558945 BFGS: 106 17:05:10 -57.354025 0.585234 BFGS: 107 17:05:10 -57.360786 0.504974 BFGS: 108 17:05:10 -57.364449 0.718580 BFGS: 109 17:05:10 -57.366992 0.626330 BFGS: 110 17:05:10 -57.370888 0.629969 BFGS: 111 17:05:10 -57.377304 0.594541 BFGS: 112 17:05:10 -57.385349 0.535747 BFGS: 113 17:05:10 -57.392009 0.416117 BFGS: 114 17:05:11 -57.397952 0.294204 BFGS: 115 17:05:11 -57.401568 0.259422 BFGS: 116 17:05:11 -57.403001 0.208612 BFGS: 117 17:05:11 -57.404068 0.153321 BFGS: 118 17:05:11 -57.405046 0.141964 BFGS: 119 17:05:11 -57.406152 0.129100 BFGS: 120 17:05:11 -57.407393 0.123617 BFGS: 121 17:05:11 -57.408614 0.120794 BFGS: 122 17:05:11 -57.409623 0.101961 BFGS: 123 17:05:11 -57.410199 0.071134 BFGS: 124 17:05:11 -57.410652 0.096064 BFGS: 125 17:05:11 -57.411025 0.086903 BFGS: 126 17:05:11 -57.411543 0.106667 BFGS: 127 17:05:11 -57.411970 0.081658 BFGS: 128 17:05:11 -57.412263 0.050374 BFGS: 129 17:05:11 -57.412486 0.039021 BFGS: 130 17:05:11 -57.412806 0.053712 BFGS: 131 17:05:11 -57.413372 0.081521 BFGS: 132 17:05:12 -57.414309 0.098993 BFGS: 133 17:05:12 -57.415526 0.090016 BFGS: 134 17:05:12 -57.416588 0.083637 BFGS: 135 17:05:12 -57.417269 0.086733 BFGS: 136 17:05:12 -57.417775 0.088783 BFGS: 137 17:05:12 -57.418223 0.106523 BFGS: 138 17:05:12 -57.418704 0.119576 BFGS: 139 17:05:12 -57.419252 0.121224 BFGS: 140 17:05:12 -57.419707 0.104570 BFGS: 141 17:05:12 -57.419988 0.073951 BFGS: 142 17:05:12 -57.420151 0.052037 BFGS: 143 17:05:12 -57.420286 0.037194 BFGS: 144 17:05:12 -57.420474 0.039049 BFGS: 145 17:05:12 -57.420739 0.053474 BFGS: 146 17:05:12 -57.421025 0.052970 BFGS: 147 17:05:12 -57.421227 0.037619 BFGS: 148 17:05:12 -57.421324 0.019503 BFGS: 149 17:05:12 -57.421370 0.016459 BFGS: 150 17:05:12 -57.421409 0.021143 BFGS: 151 17:05:12 -57.421474 0.034491 BFGS: 152 17:05:12 -57.421608 0.055046 BFGS: 153 17:05:12 -57.421918 0.077904 BFGS: 154 17:05:13 -57.422538 0.097677 BFGS: 155 17:05:13 -57.423494 0.098550 BFGS: 156 17:05:13 -57.424306 0.065858 BFGS: 157 17:05:13 -57.424679 0.019881 BFGS: 158 17:05:13 -57.424748 0.020946 BFGS: 159 17:05:13 -57.424797 0.019091 BFGS: 160 17:05:13 -57.424872 0.037103 BFGS: 161 17:05:13 -57.425056 0.067643 BFGS: 162 17:05:13 -57.425414 0.104189 BFGS: 163 17:05:13 -57.426167 0.147098 BFGS: 164 17:05:13 -57.426938 0.176393 BFGS: 165 17:05:13 -57.427774 0.195098 BFGS: 166 17:05:13 -57.428672 0.206411 BFGS: 167 17:05:13 -57.429627 0.212473 BFGS: 168 17:05:13 -57.430634 0.214450 BFGS: 169 17:05:14 -57.431687 0.212726 BFGS: 170 17:05:14 -57.432778 0.207480 BFGS: 171 17:05:14 -57.433896 0.198727 BFGS: 172 17:05:14 -57.435023 0.186521 BFGS: 173 17:05:14 -57.436135 0.171031 BFGS: 174 17:05:14 -57.437199 0.152717 BFGS: 175 17:05:14 -57.438180 0.132443 BFGS: 176 17:05:14 -57.439045 0.111449 BFGS: 177 17:05:14 -57.439775 0.091062 BFGS: 178 17:05:14 -57.440368 0.072346 BFGS: 179 17:05:14 -57.440833 0.055868 BFGS: 180 17:05:14 -57.441188 0.041710 BFGS: 181 17:05:14 -57.441447 0.029623 BFGS: 182 17:05:14 -57.441626 0.019246 BFGS: 183 17:05:14 -57.441736 0.014497 BFGS: 184 17:05:14 -57.441779 0.015069 BFGS: 185 17:05:15 -57.441830 0.015445 BFGS: 186 17:05:15 -57.441938 0.015556 BFGS: 187 17:05:15 -57.442082 0.018098 BFGS: 188 17:05:15 -57.442213 0.021982 BFGS: 189 17:05:15 -57.442276 0.028020 BFGS: 190 17:05:15 -57.442287 0.024218 BFGS: 191 17:05:15 -57.442315 0.027014 BFGS: 192 17:05:15 -57.442363 0.022234 BFGS: 193 17:05:15 -57.442502 0.022134 BFGS: 194 17:05:15 -57.442742 0.029540 BFGS: 195 17:05:15 -57.443007 0.026959 BFGS: 196 17:05:15 -57.443166 0.020395 BFGS: 197 17:05:15 -57.443236 0.009915 BFGS: 198 17:05:15 -57.443235 0.011301 BFGS: 199 17:05:15 -57.443235 0.012288 BFGS: 200 17:05:15 -57.443237 0.013405 BFGS: 201 17:05:15 -57.443243 0.016430 BFGS: 202 17:05:15 -57.443255 0.018874 BFGS: 203 17:05:15 -57.443284 0.023212 BFGS: 204 17:05:15 -57.443348 0.027789 BFGS: 205 17:05:15 -57.443474 0.031135 BFGS: 206 17:05:16 -57.443652 0.028884 BFGS: 207 17:05:16 -57.443802 0.021353 BFGS: 208 17:05:16 -57.443855 0.012466 BFGS: 209 17:05:16 -57.443867 0.009631 BFGS: 210 17:05:16 -57.443868 0.009602 BFGS: 211 17:05:16 -57.443875 0.009648 BFGS: 212 17:05:16 -57.443895 0.013558 BFGS: 213 17:05:16 -57.443944 0.024861 BFGS: 214 17:05:16 -57.444058 0.039259 BFGS: 215 17:05:16 -57.444283 0.052196 BFGS: 216 17:05:16 -57.444512 0.049304 BFGS: 217 17:05:16 -57.444703 0.034244 BFGS: 218 17:05:16 -57.444810 0.007456 BFGS: 219 17:05:16 -57.444813 0.005614 BFGS: 220 17:05:16 -57.444810 0.005860 BFGS: 221 17:05:16 -57.444810 0.005846 BFGS: 222 17:05:16 -57.444813 0.007150 BFGS: 223 17:05:16 -57.444830 0.007240 BFGS: 224 17:05:16 -57.444868 0.007698 BFGS: 225 17:05:16 -57.444923 0.006010 BFGS: 226 17:05:16 -57.444958 0.002906 BFGS: 227 17:05:16 -57.444969 0.001683 BFGS: 228 17:05:17 -57.444967 0.001572 BFGS: 229 17:05:17 -57.444968 0.001632 BFGS: 230 17:05:17 -57.444967 0.001628 BFGS: 231 17:05:17 -57.444966 0.001614 BFGS: 232 17:05:17 -57.444965 0.001595 BFGS: 233 17:05:17 -57.444964 0.001992 BFGS: 234 17:05:17 -57.444963 0.002595 BFGS: 235 17:05:17 -57.444961 0.003813 BFGS: 236 17:05:17 -57.444960 0.005399 BFGS: 237 17:05:18 -57.444962 0.006021 BFGS: 238 17:05:18 -57.444967 0.004239 BFGS: 239 17:05:18 -57.444973 0.001458 BFGS: 240 17:05:18 -57.444975 0.000547 BFGS: 241 17:05:18 -57.444975 0.000568 BFGS: 242 17:05:18 -57.444975 0.000574 BFGS: 243 17:05:18 -57.444975 0.000584 BFGS: 244 17:05:18 -57.444975 0.000592 BFGS: 245 17:05:18 -57.444975 0.000610 BFGS: 246 17:05:19 -57.444975 0.000658 BFGS: 247 17:05:19 -57.444974 0.001087 BFGS: 248 17:05:19 -57.444974 0.001848 BFGS: 249 17:05:19 -57.444975 0.002962 BFGS: 250 17:05:19 -57.444977 0.004167 BFGS: 251 17:05:19 -57.444981 0.004449 BFGS: 252 17:05:19 -57.444987 0.002848 BFGS: 253 17:05:19 -57.444990 0.001166 BFGS: 254 17:05:19 -57.444990 0.001108 BFGS: 255 17:05:19 -57.444990 0.001097 BFGS: 256 17:05:20 -57.444990 0.001092 BFGS: 257 17:05:20 -57.444990 0.001083 BFGS: 258 17:05:20 -57.444990 0.001074 BFGS: 259 17:05:20 -57.444990 0.001059 BFGS: 260 17:05:20 -57.444990 0.001038 BFGS: 261 17:05:20 -57.444990 0.001177 BFGS: 262 17:05:20 -57.444991 0.001766 BFGS: 263 17:05:20 -57.444993 0.002801 BFGS: 264 17:05:20 -57.444998 0.004677 BFGS: 265 17:05:20 -57.445006 0.006652 BFGS: 266 17:05:20 -57.445013 0.007960 BFGS: 267 17:05:20 -57.445021 0.008710 BFGS: 268 17:05:20 -57.445029 0.009018 BFGS: 269 17:05:20 -57.445039 0.008331 BFGS: 270 17:05:20 -57.445048 0.006546 BFGS: 271 17:05:20 -57.445056 0.003750 BFGS: 272 17:05:20 -57.445059 0.001262 BFGS: 273 17:05:21 -57.445060 0.000659 BFGS: 274 17:05:21 -57.445060 0.000338 BFGS: 275 17:05:21 -57.445061 0.000125 BFGS: 276 17:05:21 -57.445061 0.000076 BFGS: 277 17:05:21 -57.445061 0.000025 BFGS: 278 17:05:21 -57.445061 0.000018 BFGS: 279 17:05:21 -57.445061 0.000006 BFGS: 280 17:05:21 -57.445061 0.000003 BFGS: 281 17:05:21 -57.445061 0.000001 BFGS: 282 17:05:21 -57.445061 0.000000 BFGS: 283 17:05:21 -57.445061 0.000000 BFGS: 284 17:05:21 -57.445061 0.000000 BFGS: 285 17:05:21 -57.445061 0.000000 Minimization converged after 285 steps. Maximum force component: 4.900159395127009e-09 eV/Angstrom Maximum stress component: 2.8621511110507365e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[0.26635079 0.12990119 0.85458982] [0.73364921 0.87009881 0.35458982] [0.18668345 0.66317211 0.31507363] [0.81331655 0.33682789 0.81507363] [0.03039013 0.29772105 0.34857853] [0.96960987 0.70227895 0.84857853] [0.25424055 0.60777967 0.78506726] [0.74575945 0.39222033 0.28506726] [0.88423575 0.34839247 0.55583072] [0.11576425 0.65160753 0.05583073] [0.10703595 0.6510516 0.57181004] [0.89296405 0.3489484 0.07181004]] cellpar = Cell([[6.140171571449686, -1.0694975951733077, -0.0373663606381298], [-0.580357687884963, 8.09844220157056, 0.03880312586546925], [0.03191059703876559, -0.026467603504827127, 6.001215120693015]]) forces = [[-2.73470943e-12 1.30759970e-10 -2.45912028e-11] [ 6.91460467e-11 2.15517203e-10 -1.45810093e-11] [-9.75099202e-10 -1.29209784e-09 -3.37000814e-10] [-1.48296293e-10 -1.56724501e-09 1.51618069e-09] [ 1.32665529e-09 -1.57281307e-09 1.49221108e-09] [-1.01276554e-09 -3.54113468e-10 -6.12855135e-10] [-5.41357821e-10 -1.22057231e-09 -1.13464351e-10] [-1.86471983e-09 -9.64664822e-10 -5.19758968e-10] [ 6.80896499e-10 1.18935903e-09 1.69142147e-09] [ 1.62941473e-09 9.63795245e-10 8.38760490e-10] [ 1.22144181e-09 1.85905560e-09 9.83840836e-10] [-3.82587269e-10 2.61301956e-09 -4.90015940e-09]] stress = [-1.00075781e-11 -2.54004441e-12 2.86215111e-11 -6.36528584e-13 -5.67495851e-12 4.91192625e-12] energy per atom = -4.691075294485441 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.26152311 0.03636325 0.47375313] [0.31276043 0.7767732 0.35014332] [0.91432073 0.44746606 0.523864 ] [0.48075394 0.4523015 0.75993705] [0.72084256 0.97188126 0.73971897] [0.69888876 0.71358261 0.06441617] [0.07649203 0.34730142 0.1688373 ] [0.21668388 0.85548518 0.93675313] [0.9768157 0.5784031 0.99226111] [0.50670267 0.76834979 0.87917566] [0.15030203 0.39754504 0.38406876] [0.78917417 0.35432758 0.72707139]] spacegroup = 1 cell = [[5.1347, 0, 0], [-0.31621055836526, 4.2026207457702, 0], [-0.10337093357701, 0.5671361644154, 7.2337656798588]] ========================================= Step Time Energy fmax BFGS: 0 17:05:24 -55.494037 27.446422 BFGS: 1 17:05:24 -57.396913 194.115640 BFGS: 2 17:05:24 -59.148081 98.267263 BFGS: 3 17:05:24 -63.136269 42.911515 BFGS: 4 17:05:25 -63.406672 26.949002 BFGS: 5 17:05:25 -64.283543 14.312528 BFGS: 6 17:05:25 -65.789615 28.773918 BFGS: 7 17:05:25 -66.696861 10.733525 BFGS: 8 17:05:26 -67.388798 9.593839 BFGS: 9 17:05:26 -67.716586 11.968964 BFGS: 10 17:05:26 -67.934988 3.960139 BFGS: 11 17:05:26 -68.116612 6.849898 BFGS: 12 17:05:27 -68.344185 4.871470 BFGS: 13 17:05:27 -68.507722 18.065351 BFGS: 14 17:05:27 -68.467789 28.024541 BFGS: 15 17:05:27 -68.230295 8.730221 BFGS: 16 17:05:27 -68.515524 7.363185 BFGS: 17 17:05:28 -68.641816 5.828646 BFGS: 18 17:05:28 -68.698829 12.437095 BFGS: 19 17:05:28 -68.732815 5.132598 BFGS: 20 17:05:28 -68.804390 3.615442 BFGS: 21 17:05:28 -68.867728 11.668468 BFGS: 22 17:05:29 -68.939302 11.612980 BFGS: 23 17:05:29 -68.999562 5.778455 BFGS: 24 17:05:29 -69.058832 10.328755 BFGS: 25 17:05:29 -69.116468 5.976140 BFGS: 26 17:05:29 -69.161303 3.614040 BFGS: 27 17:05:29 -69.218682 2.906754 BFGS: 28 17:05:30 -69.265302 4.127795 BFGS: 29 17:05:30 -69.321342 6.631472 BFGS: 30 17:05:30 -69.373692 7.659552 BFGS: 31 17:05:30 -69.415590 7.222447 BFGS: 32 17:05:30 -69.459650 5.094946 BFGS: 33 17:05:31 -69.507627 3.588703 BFGS: 34 17:05:31 -69.565287 3.920694 BFGS: 35 17:05:31 -69.605893 4.029876 BFGS: 36 17:05:31 -69.652970 3.860152 BFGS: 37 17:05:31 -69.701693 3.949488 BFGS: 38 17:05:32 -69.754877 3.745521 BFGS: 39 17:05:32 -69.808390 3.932829 BFGS: 40 17:05:32 -69.867657 3.314011 BFGS: 41 17:05:32 -69.915594 4.028017 BFGS: 42 17:05:32 -69.973465 3.530529 BFGS: 43 17:05:32 -70.020950 3.603868 BFGS: 44 17:05:32 -70.078700 3.532777 BFGS: 45 17:05:32 -70.127327 3.920954 BFGS: 46 17:05:32 -70.180945 3.980865 BFGS: 47 17:05:32 -70.237609 3.840310 BFGS: 48 17:05:32 -70.300104 3.693875 BFGS: 49 17:05:32 -70.368531 3.466270 BFGS: 50 17:05:33 -70.445549 3.354660 BFGS: 51 17:05:33 -70.527763 3.614381 BFGS: 52 17:05:33 -70.612120 3.915269 BFGS: 53 17:05:33 -70.687210 4.678340 BFGS: 54 17:05:33 -70.756100 4.816950 BFGS: 55 17:05:33 -70.801455 4.420304 BFGS: 56 17:05:34 -70.853099 3.452628 BFGS: 57 17:05:34 -70.891782 4.080990 BFGS: 58 17:05:34 -70.943273 3.902903 BFGS: 59 17:05:34 -71.006551 2.875600 BFGS: 60 17:05:34 -71.052575 1.570308 BFGS: 61 17:05:34 -71.088564 1.264077 BFGS: 62 17:05:35 -71.125633 1.081876 BFGS: 63 17:05:35 -71.147927 1.564235 BFGS: 64 17:05:35 -71.183192 2.926771 BFGS: 65 17:05:35 -71.207756 1.373942 BFGS: 66 17:05:36 -71.242916 2.944075 BFGS: 67 17:05:36 -71.279637 2.506088 BFGS: 68 17:05:36 -71.302360 1.943586 BFGS: 69 17:05:36 -71.322513 3.001731 BFGS: 70 17:05:36 -71.336778 3.198325 BFGS: 71 17:05:36 -71.351370 4.066331 BFGS: 72 17:05:36 -71.363125 2.902636 BFGS: 73 17:05:36 -71.380122 1.881757 BFGS: 74 17:05:36 -71.393754 2.511850 BFGS: 75 17:05:36 -71.413434 1.827954 BFGS: 76 17:05:36 -71.427901 2.107420 BFGS: 77 17:05:36 -71.447663 1.679252 BFGS: 78 17:05:36 -71.462782 1.913316 BFGS: 79 17:05:36 -71.485356 1.771386 BFGS: 80 17:05:37 -71.498511 1.605230 BFGS: 81 17:05:37 -71.513227 1.479966 BFGS: 82 17:05:37 -71.518361 1.246307 BFGS: 83 17:05:37 -71.523288 1.802678 BFGS: 84 17:05:37 -71.529575 1.075106 BFGS: 85 17:05:37 -71.535943 0.873635 BFGS: 86 17:05:37 -71.539297 1.357496 BFGS: 87 17:05:37 -71.547542 1.321650 BFGS: 88 17:05:37 -71.555950 1.468218 BFGS: 89 17:05:37 -71.564292 1.207106 BFGS: 90 17:05:37 -71.572487 1.188367 BFGS: 91 17:05:37 -71.577882 1.218583 BFGS: 92 17:05:37 -71.589699 0.979927 BFGS: 93 17:05:37 -71.604556 0.551743 BFGS: 94 17:05:37 -71.618377 1.362648 BFGS: 95 17:05:37 -71.631714 1.727672 BFGS: 96 17:05:37 -71.642318 1.612356 BFGS: 97 17:05:37 -71.649337 0.331011 BFGS: 98 17:05:37 -71.653539 1.318000 BFGS: 99 17:05:37 -71.663372 1.435914 BFGS: 100 17:05:37 -71.673494 2.051206 BFGS: 101 17:05:37 -71.681721 1.799955 BFGS: 102 17:05:38 -71.692544 1.814423 BFGS: 103 17:05:38 -71.703541 1.688385 BFGS: 104 17:05:38 -71.715005 1.395276 BFGS: 105 17:05:38 -71.724792 1.200500 BFGS: 106 17:05:38 -71.733532 1.382212 BFGS: 107 17:05:38 -71.741720 1.691635 BFGS: 108 17:05:38 -71.748759 2.139530 BFGS: 109 17:05:38 -71.757760 2.929728 BFGS: 110 17:05:38 -71.764094 2.709098 BFGS: 111 17:05:38 -71.773719 3.219168 BFGS: 112 17:05:38 -71.780419 2.317831 BFGS: 113 17:05:38 -71.787776 1.239376 BFGS: 114 17:05:38 -71.793539 1.607592 BFGS: 115 17:05:38 -71.798484 2.360622 BFGS: 116 17:05:38 -71.802078 1.570839 BFGS: 117 17:05:38 -71.805595 1.629383 BFGS: 118 17:05:38 -71.809558 0.977294 BFGS: 119 17:05:38 -71.813018 0.984475 BFGS: 120 17:05:38 -71.815404 0.621897 BFGS: 121 17:05:38 -71.817218 1.196167 BFGS: 122 17:05:39 -71.818517 0.848500 BFGS: 123 17:05:39 -71.819802 1.106766 BFGS: 124 17:05:39 -71.821394 1.110463 BFGS: 125 17:05:39 -71.823437 0.690625 BFGS: 126 17:05:39 -71.825379 0.453219 BFGS: 127 17:05:39 -71.826641 0.237600 BFGS: 128 17:05:39 -71.827384 0.365253 BFGS: 129 17:05:39 -71.828154 0.373266 BFGS: 130 17:05:39 -71.828996 0.404270 BFGS: 131 17:05:39 -71.829781 0.342645 BFGS: 132 17:05:39 -71.830572 0.354005 BFGS: 133 17:05:39 -71.831606 0.462405 BFGS: 134 17:05:39 -71.833092 0.370284 BFGS: 135 17:05:40 -71.834784 0.325014 BFGS: 136 17:05:40 -71.836011 0.444938 BFGS: 137 17:05:40 -71.836906 0.434972 BFGS: 138 17:05:40 -71.837353 0.334339 BFGS: 139 17:05:40 -71.837576 0.304136 BFGS: 140 17:05:41 -71.837642 0.205816 BFGS: 141 17:05:41 -71.837798 0.297994 BFGS: 142 17:05:41 -71.837970 0.186421 BFGS: 143 17:05:41 -71.838148 0.195037 BFGS: 144 17:05:41 -71.838278 0.169821 BFGS: 145 17:05:41 -71.838345 0.179791 BFGS: 146 17:05:41 -71.838379 0.121681 BFGS: 147 17:05:42 -71.838350 0.076691 BFGS: 148 17:05:42 -71.838333 0.106799 BFGS: 149 17:05:42 -71.838355 0.156757 BFGS: 150 17:05:42 -71.838482 0.205542 BFGS: 151 17:05:42 -71.838838 0.226262 BFGS: 152 17:05:42 -71.839607 0.175667 BFGS: 153 17:05:42 -71.840795 0.133557 BFGS: 154 17:05:42 -71.841968 0.232092 BFGS: 155 17:05:42 -71.842631 0.195109 BFGS: 156 17:05:42 -71.842908 0.217237 BFGS: 157 17:05:42 -71.843290 0.266445 BFGS: 158 17:05:42 -71.843793 0.215973 BFGS: 159 17:05:43 -71.844607 0.283919 BFGS: 160 17:05:43 -71.845676 0.268101 BFGS: 161 17:05:43 -71.846810 0.318843 BFGS: 162 17:05:43 -71.847724 0.246726 BFGS: 163 17:05:43 -71.849007 0.680804 BFGS: 164 17:05:43 -71.850086 0.384993 BFGS: 165 17:05:43 -71.851322 0.351796 BFGS: 166 17:05:43 -71.851645 1.407198 BFGS: 167 17:05:43 -71.852690 0.271480 BFGS: 168 17:05:43 -71.853192 0.645392 BFGS: 169 17:05:43 -71.853520 0.356851 BFGS: 170 17:05:43 -71.853854 0.441427 BFGS: 171 17:05:44 -71.854414 0.592974 BFGS: 172 17:05:44 -71.855460 0.700165 BFGS: 173 17:05:44 -71.856831 0.619333 BFGS: 174 17:05:44 -71.857530 0.817576 BFGS: 175 17:05:44 -71.859345 0.677777 BFGS: 176 17:05:44 -71.863275 0.984437 BFGS: 177 17:05:44 -71.868780 1.214727 BFGS: 178 17:05:44 -71.871525 1.437130 BFGS: 179 17:05:44 -71.876361 1.580009 BFGS: 180 17:05:44 -71.882512 1.701601 BFGS: 181 17:05:44 -71.889791 1.840445 BFGS: 182 17:05:44 -71.898480 1.886032 BFGS: 183 17:05:45 -71.907627 1.955650 BFGS: 184 17:05:45 -71.918604 1.692548 BFGS: 185 17:05:45 -71.924396 1.439361 BFGS: 186 17:05:45 -71.932914 1.800434 BFGS: 187 17:05:45 -71.940000 1.857487 BFGS: 188 17:05:45 -71.936733 3.725784 BFGS: 189 17:05:45 -71.947886 1.126996 BFGS: 190 17:05:45 -71.951205 0.917278 BFGS: 191 17:05:45 -71.956235 0.941438 BFGS: 192 17:05:45 -71.962268 0.941637 BFGS: 193 17:05:46 -71.964560 1.115631 BFGS: 194 17:05:46 -71.967863 1.242943 BFGS: 195 17:05:46 -71.969111 0.685989 BFGS: 196 17:05:46 -71.969748 0.343626 BFGS: 197 17:05:46 -71.970210 0.413139 BFGS: 198 17:05:46 -71.970583 0.323836 BFGS: 199 17:05:46 -71.971334 0.317432 BFGS: 200 17:05:46 -71.972333 0.313445 BFGS: 201 17:05:46 -71.973023 0.325635 BFGS: 202 17:05:46 -71.973538 0.498367 BFGS: 203 17:05:46 -71.973762 0.439718 BFGS: 204 17:05:47 -71.973933 0.263098 BFGS: 205 17:05:47 -71.974139 0.107104 BFGS: 206 17:05:47 -71.974238 0.143182 BFGS: 207 17:05:47 -71.974342 0.183667 BFGS: 208 17:05:48 -71.974396 0.167367 BFGS: 209 17:05:48 -71.974469 0.151806 BFGS: 210 17:05:48 -71.974574 0.166037 BFGS: 211 17:05:48 -71.974746 0.306684 BFGS: 212 17:05:49 -71.974937 0.369624 BFGS: 213 17:05:49 -71.975075 0.312223 BFGS: 214 17:05:49 -71.975121 0.164958 BFGS: 215 17:05:50 -71.975118 0.085545 BFGS: 216 17:05:50 -71.975109 0.068906 BFGS: 217 17:05:50 -71.975104 0.073307 BFGS: 218 17:05:50 -71.975104 0.080954 BFGS: 219 17:05:50 -71.975115 0.101862 BFGS: 220 17:05:50 -71.975150 0.136398 BFGS: 221 17:05:50 -71.975234 0.177548 BFGS: 222 17:05:50 -71.975376 0.202191 BFGS: 223 17:05:50 -71.975521 0.182561 BFGS: 224 17:05:50 -71.975594 0.115045 BFGS: 225 17:05:50 -71.975609 0.056608 BFGS: 226 17:05:50 -71.975608 0.032267 BFGS: 227 17:05:50 -71.975605 0.026977 BFGS: 228 17:05:50 -71.975602 0.033519 BFGS: 229 17:05:50 -71.975599 0.048391 BFGS: 230 17:05:50 -71.975598 0.068952 BFGS: 231 17:05:50 -71.975603 0.084422 BFGS: 232 17:05:51 -71.975615 0.074685 BFGS: 233 17:05:51 -71.975628 0.040060 BFGS: 234 17:05:51 -71.975635 0.016689 BFGS: 235 17:05:51 -71.975636 0.017271 BFGS: 236 17:05:51 -71.975637 0.017444 BFGS: 237 17:05:51 -71.975639 0.020722 BFGS: 238 17:05:51 -71.975641 0.042500 BFGS: 239 17:05:51 -71.975643 0.069601 BFGS: 240 17:05:51 -71.975645 0.085668 BFGS: 241 17:05:51 -71.975645 0.066698 BFGS: 242 17:05:51 -71.975643 0.026912 BFGS: 243 17:05:52 -71.975644 0.006123 BFGS: 244 17:05:52 -71.975644 0.003729 BFGS: 245 17:05:52 -71.975644 0.003895 BFGS: 246 17:05:52 -71.975645 0.004218 BFGS: 247 17:05:52 -71.975646 0.006077 BFGS: 248 17:05:52 -71.975647 0.011300 BFGS: 249 17:05:52 -71.975648 0.017075 BFGS: 250 17:05:52 -71.975649 0.019195 BFGS: 251 17:05:53 -71.975649 0.012900 BFGS: 252 17:05:53 -71.975648 0.003913 BFGS: 253 17:05:53 -71.975647 0.000335 BFGS: 254 17:05:53 -71.975647 0.000067 BFGS: 255 17:05:53 -71.975647 0.000015 BFGS: 256 17:05:53 -71.975647 0.000011 BFGS: 257 17:05:53 -71.975647 0.000001 BFGS: 258 17:05:54 -71.975647 0.000000 BFGS: 259 17:05:54 -71.975647 0.000000 BFGS: 260 17:05:54 -71.975647 0.000000 BFGS: 261 17:05:54 -71.975647 0.000000 BFGS: 262 17:05:54 -71.975647 0.000000 BFGS: 263 17:05:55 -71.975647 0.000000 BFGS: 264 17:05:55 -71.975647 0.000000 BFGS: 265 17:05:55 -71.975647 0.000000 BFGS: 266 17:05:56 -71.975647 0.000000 BFGS: 267 17:05:56 -71.975647 0.000000 BFGS: 268 17:05:56 -71.975647 0.000000 BFGS: 269 17:05:56 -71.975647 0.000000 BFGS: 270 17:05:56 -71.975647 0.000000 BFGS: 271 17:05:56 -71.975647 0.000000 BFGS: 272 17:05:57 -71.975647 0.000000 BFGS: 273 17:05:57 -71.975647 0.000000 BFGS: 274 17:05:57 -71.975647 0.000000 BFGS: 275 17:05:57 -71.975647 0.000000 BFGS: 276 17:05:57 -71.975647 0.000000 BFGS: 277 17:05:57 -71.975647 0.000000 BFGS: 278 17:05:58 -71.975647 0.000000 BFGS: 279 17:05:58 -71.975647 0.000000 BFGS: 280 17:05:58 -71.975647 0.000000 BFGS: 281 17:05:58 -71.975647 0.000000 BFGS: 282 17:05:58 -71.975647 0.000000 BFGS: 283 17:05:59 -71.975647 0.000000 BFGS: 284 17:05:59 -71.975647 0.000000 BFGS: 285 17:05:59 -71.975647 0.000000 BFGS: 286 17:05:59 -71.975647 0.000000 BFGS: 287 17:05:59 -71.975647 0.000000 BFGS: 288 17:05:59 -71.975647 0.000000 BFGS: 289 17:06:00 -71.975647 0.000000 BFGS: 290 17:06:00 -71.975647 0.000000 BFGS: 291 17:06:00 -71.975647 0.000000 BFGS: 292 17:06:00 -71.975647 0.000000 BFGS: 293 17:06:00 -71.975647 0.000000 BFGS: 294 17:06:00 -71.975647 0.000000 BFGS: 295 17:06:00 -71.975647 0.000000 BFGS: 296 17:06:01 -71.975647 0.000000 BFGS: 297 17:06:01 -71.975647 0.000000 BFGS: 298 17:06:01 -71.975647 0.000000 BFGS: 299 17:06:01 -71.975647 0.000000 BFGS: 300 17:06:01 -71.975647 0.000000 BFGS: 301 17:06:01 -71.975647 0.000000 BFGS: 302 17:06:02 -71.975647 0.000000 BFGS: 303 17:06:02 -71.975647 0.000000 BFGS: 304 17:06:02 -71.975647 0.000000 BFGS: 305 17:06:02 -71.975647 0.000000 BFGS: 306 17:06:02 -71.975647 0.000000 BFGS: 307 17:06:03 -71.975647 0.000000 BFGS: 308 17:06:03 -71.975647 0.000000 BFGS: 309 17:06:03 -71.975647 0.000000 BFGS: 310 17:06:03 -71.975647 0.000000 BFGS: 311 17:06:03 -71.975647 0.000000 BFGS: 312 17:06:04 -71.975647 0.000000 BFGS: 313 17:06:04 -71.975647 0.000000 BFGS: 314 17:06:04 -71.975647 0.000000 BFGS: 315 17:06:04 -71.975647 0.000000 BFGS: 316 17:06:05 -71.975647 0.000000 BFGS: 317 17:06:05 -71.975647 0.000000 BFGS: 318 17:06:05 -71.975647 0.000000 BFGS: 319 17:06:05 -71.975647 0.000000 BFGS: 320 17:06:05 -71.975647 0.000000 BFGS: 321 17:06:06 -71.975647 0.000000 BFGS: 322 17:06:06 -71.975647 0.000000 BFGS: 323 17:06:06 -71.975647 0.000000 BFGS: 324 17:06:06 -71.975647 0.000000 BFGS: 325 17:06:07 -71.975647 0.000000 BFGS: 326 17:06:07 -71.975647 0.000000 BFGS: 327 17:06:07 -71.975647 0.000000 BFGS: 328 17:06:08 -71.975647 0.000000 BFGS: 329 17:06:08 -71.975647 0.000000 BFGS: 330 17:06:08 -71.975647 0.000000 BFGS: 331 17:06:08 -71.975647 0.000000 BFGS: 332 17:06:08 -71.975647 0.000000 BFGS: 333 17:06:09 -71.975647 0.000000 BFGS: 334 17:06:09 -71.975647 0.000000 BFGS: 335 17:06:09 -71.975647 0.000000 BFGS: 336 17:06:09 -71.975647 0.000000 BFGS: 337 17:06:09 -71.975647 0.000000 BFGS: 338 17:06:09 -71.975647 0.000000 BFGS: 339 17:06:09 -71.975647 0.000000 BFGS: 340 17:06:10 -71.975647 0.000000 BFGS: 341 17:06:10 -71.975647 0.000000 BFGS: 342 17:06:10 -71.975647 0.000000 BFGS: 343 17:06:10 -71.975647 0.000000 BFGS: 344 17:06:11 -71.975647 0.000000 BFGS: 345 17:06:11 -71.975647 0.000000 BFGS: 346 17:06:11 -71.975647 0.000000 BFGS: 347 17:06:11 -71.975647 0.000000 BFGS: 348 17:06:12 -71.975647 0.000000 BFGS: 349 17:06:12 -71.975647 0.000000 BFGS: 350 17:06:12 -71.975647 0.000000 BFGS: 351 17:06:12 -71.975647 0.000000 BFGS: 352 17:06:12 -71.975647 0.000000 BFGS: 353 17:06:12 -71.975647 0.000000 BFGS: 354 17:06:12 -71.975647 0.000000 BFGS: 355 17:06:13 -71.975647 0.000000 BFGS: 356 17:06:13 -71.975647 0.000000 BFGS: 357 17:06:13 -71.975647 0.000000 BFGS: 358 17:06:13 -71.975647 0.000000 BFGS: 359 17:06:13 -71.975647 0.000000 BFGS: 360 17:06:13 -71.975647 0.000000 BFGS: 361 17:06:13 -71.975647 0.000000 BFGS: 362 17:06:13 -71.975647 0.000000 BFGS: 363 17:06:14 -71.975647 0.000000 BFGS: 364 17:06:14 -71.975647 0.000000 BFGS: 365 17:06:14 -71.975647 0.000000 BFGS: 366 17:06:14 -71.975647 0.000000 BFGS: 367 17:06:14 -71.975647 0.000000 BFGS: 368 17:06:14 -71.975647 0.000000 BFGS: 369 17:06:14 -71.975647 0.000000 BFGS: 370 17:06:14 -71.975647 0.000000 BFGS: 371 17:06:15 -71.975647 0.000000 BFGS: 372 17:06:15 -71.975647 0.000000 BFGS: 373 17:06:15 -71.975647 0.000000 BFGS: 374 17:06:15 -71.975647 0.000000 BFGS: 375 17:06:15 -71.975647 0.000000 BFGS: 376 17:06:16 -71.975647 0.000000 BFGS: 377 17:06:16 -71.975647 0.000000 BFGS: 378 17:06:16 -71.975647 0.000000 BFGS: 379 17:06:16 -71.975647 0.000000 BFGS: 380 17:06:16 -71.975647 0.000000 BFGS: 381 17:06:17 -71.975647 0.000000 BFGS: 382 17:06:17 -71.975647 0.000000 BFGS: 383 17:06:17 -71.975647 0.000000 BFGS: 384 17:06:17 -71.975647 0.000000 BFGS: 385 17:06:18 -71.975647 0.000000 BFGS: 386 17:06:18 -71.975647 0.000000 BFGS: 387 17:06:18 -71.975647 0.000000 BFGS: 388 17:06:18 -71.975647 0.000000 BFGS: 389 17:06:18 -71.975647 0.000000 BFGS: 390 17:06:18 -71.975647 0.000000 BFGS: 391 17:06:19 -71.975647 0.000000 BFGS: 392 17:06:19 -71.975647 0.000000 BFGS: 393 17:06:19 -71.975647 0.000000 BFGS: 394 17:06:19 -71.975647 0.000000 BFGS: 395 17:06:19 -71.975647 0.000000 BFGS: 396 17:06:19 -71.975647 0.000000 BFGS: 397 17:06:19 -71.975647 0.000000 BFGS: 398 17:06:20 -71.975647 0.000000 BFGS: 399 17:06:20 -71.975647 0.000000 BFGS: 400 17:06:20 -71.975647 0.000000 BFGS: 401 17:06:20 -71.975647 0.000000 BFGS: 402 17:06:20 -71.975647 0.000000 BFGS: 403 17:06:20 -71.975647 0.000000 BFGS: 404 17:06:21 -71.975647 0.000000 BFGS: 405 17:06:21 -71.975647 0.000000 BFGS: 406 17:06:21 -71.975647 0.000000 BFGS: 407 17:06:21 -71.975647 0.000000 BFGS: 408 17:06:21 -71.975647 0.000000 BFGS: 409 17:06:21 -71.975647 0.000000 BFGS: 410 17:06:21 -71.975647 0.000000 Minimization converged after 410 steps. Maximum force component: 6.453513191890928e-09 eV/Angstrom Maximum stress component: 1.2962172230493766e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[0.25854083 0.87145722 0.42131365] [0.40859844 0.67755919 0.39907129] [0.92591181 0.41747745 0.55892302] [0.48334954 0.42910041 0.76503469] [0.75137166 0.01049028 0.77097245] [0.72708957 0.77352297 0.04606646] [0.98221215 0.44364099 0.15252421] [0.24837706 0.83642436 0.91598922] [0.98149719 0.64954673 0.00631698] [0.53330974 0.7721887 0.87151744] [0.0829269 0.52993224 0.3759549 ] [0.72207512 0.28843947 0.71631568]] cellpar = Cell([[5.157016992243082, -0.7286631639199391, 0.21310898060135405], [-0.9323020683991649, 4.853977738021955, -0.6715678482353551], [0.14635532830124437, -0.5512280047400996, 7.307392262724994]]) forces = [[ 2.51785059e-09 5.35368127e-10 9.89926473e-10] [ 1.81512245e-10 2.26831356e-09 7.09216930e-10] [ 4.42557484e-10 5.07385023e-10 1.34573599e-09] [-6.30393203e-09 -2.77207660e-09 -1.35423377e-09] [ 4.39912809e-09 -2.52451775e-09 -1.24080368e-09] [ 1.36341638e-09 1.31648710e-09 5.06648897e-09] [-1.40699450e-09 -3.45085859e-09 -3.63853495e-09] [-1.14038362e-09 6.45351319e-09 -3.50497799e-09] [-4.73002435e-09 -3.32754724e-09 3.58320730e-09] [ 4.89818356e-09 2.49908819e-09 -3.32977378e-09] [ 2.99557979e-10 1.22587560e-09 -4.67891978e-09] [-5.20878305e-10 -2.73100422e-09 6.05265373e-09]] stress = [-1.29621722e-10 -4.54539236e-11 -5.25604281e-11 -1.65355577e-11 4.81264985e-11 -2.42431585e-11] energy per atom = -5.901957481446279 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_aP12_1_8a_4a, while relaxed is A2B_mP12_4_4a_2a. Skipping parameter set 1. No parameter sets in this group successfully added a property instance. Skipping this group. Parameter sets [2] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 2