element(s): ['O', 'Si'] AFLOW prototype label: A2B_oF48_70_ce_f Parameter names: ['a', 'b/a', 'c/a', 'x2', 'y3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.9525', '2.0629865', '0.21895002', '0.74086936', '0.93730469'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Si'] representative atom coordinates = [[0.125 0.125 0.125 ] [0.38413064 0. 0. ] [0. 0.18769531 0. ]] spacegroup = 70 cell = [[7.9525, 0, 0], [0, 16.4059, 0], [0, 0, 1.7412]] ========================================= Step Time Energy fmax BFGS: 0 15:10:22 553.217728 28.685759 BFGS: 1 15:10:24 519.059087 23.613560 BFGS: 2 15:10:25 505.337576 23.098850 BFGS: 3 15:10:26 495.416955 22.748898 BFGS: 4 15:10:27 487.071929 22.479692 BFGS: 5 15:10:28 479.320903 22.259194 BFGS: 6 15:10:29 471.388960 22.068285 BFGS: 7 15:10:30 460.904071 21.905638 BFGS: 8 15:10:31 445.291024 21.779237 BFGS: 9 15:10:32 428.666407 21.813213 BFGS: 10 15:10:33 421.579390 22.165081 BFGS: 11 15:10:34 416.631577 22.485406 BFGS: 12 15:10:35 412.177501 22.807426 BFGS: 13 15:10:36 407.872854 23.156761 BFGS: 14 15:10:37 403.766759 23.513798 BFGS: 15 15:10:39 399.834426 23.871475 BFGS: 16 15:10:40 395.967253 24.258573 BFGS: 17 15:10:41 392.105887 24.619574 BFGS: 18 15:10:42 388.235412 25.061070 BFGS: 19 15:10:44 384.304206 25.537247 BFGS: 20 15:10:44 380.305512 26.042391 BFGS: 21 15:10:45 376.242901 26.560673 BFGS: 22 15:10:46 372.125361 27.064672 BFGS: 23 15:10:47 367.988541 27.399975 BFGS: 24 15:10:48 363.854654 27.674909 BFGS: 25 15:10:49 359.966623 27.911690 BFGS: 26 15:10:50 356.143171 28.100236 BFGS: 27 15:10:51 352.356132 28.276050 BFGS: 28 15:10:51 348.734528 28.274688 BFGS: 29 15:10:52 345.053081 28.379597 BFGS: 30 15:10:54 341.311652 28.415478 BFGS: 31 15:10:55 337.602034 28.355800 BFGS: 32 15:10:56 333.946187 28.196604 BFGS: 33 15:10:57 330.337466 27.943937 BFGS: 34 15:10:58 326.772794 27.608614 BFGS: 35 15:10:59 323.274786 27.206929 BFGS: 36 15:11:00 319.889609 26.760881 BFGS: 37 15:11:02 316.608444 26.285698 BFGS: 38 15:11:02 313.421560 25.793726 BFGS: 39 15:11:03 310.350086 25.278471 BFGS: 40 15:11:04 307.331955 24.781586 BFGS: 41 15:11:04 304.380144 24.289569 BFGS: 42 15:11:05 301.487885 23.806238 BFGS: 43 15:11:05 298.649194 23.334315 BFGS: 44 15:11:06 295.858837 22.878933 BFGS: 45 15:11:07 293.113534 22.488453 BFGS: 46 15:11:08 290.406386 22.106382 BFGS: 47 15:11:09 287.735733 21.733771 BFGS: 48 15:11:09 285.098577 21.371739 BFGS: 49 15:11:10 282.492389 21.021216 BFGS: 50 15:11:11 279.914794 20.683038 BFGS: 51 15:11:11 277.363793 20.357830 BFGS: 52 15:11:12 274.837698 20.046084 BFGS: 53 15:11:13 272.334969 19.748178 BFGS: 54 15:11:14 269.878550 19.467060 BFGS: 55 15:11:14 267.474468 19.203184 BFGS: 56 15:11:15 265.116472 18.955976 BFGS: 57 15:11:16 262.801914 18.723610 BFGS: 58 15:11:16 260.526111 18.505564 BFGS: 59 15:11:17 258.285386 18.300857 BFGS: 60 15:11:18 256.076431 18.108518 BFGS: 61 15:11:18 253.896277 17.927604 BFGS: 62 15:11:19 251.742264 17.757204 BFGS: 63 15:11:20 249.612013 17.596447 BFGS: 64 15:11:20 247.503404 17.444507 BFGS: 65 15:11:21 245.414552 17.300609 BFGS: 66 15:11:21 243.343785 17.164029 BFGS: 67 15:11:22 241.289628 17.034095 BFGS: 68 15:11:22 239.269210 16.907154 BFGS: 69 15:11:23 237.248684 16.789176 BFGS: 70 15:11:23 235.241280 16.676067 BFGS: 71 15:11:23 233.246130 16.567376 BFGS: 72 15:11:24 231.262487 16.462693 BFGS: 73 15:11:25 229.289712 16.361649 BFGS: 74 15:11:26 227.327263 16.263911 BFGS: 75 15:11:27 225.374679 16.169183 BFGS: 76 15:11:28 223.431576 16.077202 BFGS: 77 15:11:29 221.458702 15.998268 BFGS: 78 15:11:30 219.533343 15.910599 BFGS: 79 15:11:31 217.616539 15.825274 BFGS: 80 15:11:32 215.708151 15.742065 BFGS: 81 15:11:33 213.808060 15.660788 BFGS: 82 15:11:34 211.916158 15.581293 BFGS: 83 15:11:35 210.032351 15.503454 BFGS: 84 15:11:36 208.156550 15.438216 BFGS: 85 15:11:37 206.288670 15.396191 BFGS: 86 15:11:38 204.428625 15.357031 BFGS: 87 15:11:40 202.576320 15.320799 BFGS: 88 15:11:41 200.718283 15.278416 BFGS: 89 15:11:42 198.877875 15.248443 BFGS: 90 15:11:42 197.044906 15.221594 BFGS: 91 15:11:43 195.219208 15.197991 BFGS: 92 15:11:44 193.400567 15.177756 BFGS: 93 15:11:45 191.588712 15.161011 BFGS: 94 15:11:45 189.783301 15.147879 BFGS: 95 15:11:46 187.983904 15.138473 BFGS: 96 15:11:47 186.189973 15.132888 BFGS: 97 15:11:48 184.400782 15.131175 BFGS: 98 15:11:49 182.615147 15.131904 BFGS: 99 15:11:50 180.832020 15.139862 BFGS: 100 15:11:52 179.053694 15.155446 BFGS: 101 15:11:52 177.279518 15.180357 BFGS: 102 15:11:53 175.508191 15.216517 BFGS: 103 15:11:54 173.737638 15.266230 BFGS: 104 15:11:55 171.964727 15.332319 BFGS: 105 15:11:56 170.184795 15.418281 BFGS: 106 15:11:57 168.390862 15.528360 BFGS: 107 15:11:58 166.572827 15.667674 BFGS: 108 15:12:00 164.715834 15.841467 BFGS: 109 15:12:00 162.799814 16.053439 BFGS: 110 15:12:01 160.800824 16.305406 BFGS: 111 15:12:02 158.696431 16.593248 BFGS: 112 15:12:03 156.453904 17.012184 BFGS: 113 15:12:03 154.088464 18.261355 BFGS: 114 15:12:04 146.770851 170.951404 BFGS: 115 15:12:05 140.012117 300.748663 BFGS: 116 15:12:06 127.942367 452.867474 BFGS: 117 15:12:07 116.695291 101.446268 BFGS: 118 15:12:08 114.964388 90.356016 BFGS: 119 15:12:08 113.300620 85.542740 BFGS: 120 15:12:09 111.662989 83.380217 BFGS: 121 15:12:10 110.038759 82.500080 BFGS: 122 15:12:11 108.422432 82.244877 BFGS: 123 15:12:12 106.811397 82.289584 BFGS: 124 15:12:12 105.204384 82.475819 BFGS: 125 15:12:13 103.600762 82.727314 BFGS: 126 15:12:14 102.000271 83.007304 BFGS: 127 15:12:15 100.402628 83.298462 BFGS: 128 15:12:16 98.807786 83.592323 BFGS: 129 15:12:17 97.215687 83.884735 BFGS: 130 15:12:17 95.626290 84.173659 BFGS: 131 15:12:18 94.039570 84.458083 BFGS: 132 15:12:19 92.455505 84.737498 BFGS: 133 15:12:20 90.874079 85.011643 BFGS: 134 15:12:20 89.295282 85.280387 BFGS: 135 15:12:21 87.719104 85.543662 BFGS: 136 15:12:22 86.145540 85.801434 BFGS: 137 15:12:23 84.574590 86.053687 BFGS: 138 15:12:24 83.006253 86.300412 BFGS: 139 15:12:25 81.440539 86.541601 BFGS: 140 15:12:26 79.877462 86.777233 BFGS: 141 15:12:26 78.317052 87.007263 BFGS: 142 15:12:27 76.759371 87.231578 BFGS: 143 15:12:28 75.204734 87.449821 BFGS: 144 15:12:29 73.654075 87.656514 BFGS: 145 15:12:29 72.105919 87.861472 BFGS: 146 15:12:30 70.560252 88.063101 BFGS: 147 15:12:31 69.017070 88.260576 BFGS: 148 15:12:32 67.476376 88.453470 BFGS: 149 15:12:32 65.938172 88.641569 BFGS: 150 15:12:33 64.402466 88.824769 BFGS: 151 15:12:34 62.869266 89.003025 BFGS: 152 15:12:35 61.338582 89.176322 BFGS: 153 15:12:35 59.810426 89.344661 BFGS: 154 15:12:36 58.284810 89.508053 BFGS: 155 15:12:36 56.761750 89.666515 BFGS: 156 15:12:37 55.241260 89.820071 BFGS: 157 15:12:37 53.723357 89.968761 BFGS: 158 15:12:38 52.208060 90.112702 BFGS: 159 15:12:38 50.695429 90.261654 BFGS: 160 15:12:39 49.184895 90.396046 BFGS: 161 15:12:40 47.677067 90.524487 BFGS: 162 15:12:40 46.171973 90.647499 BFGS: 163 15:12:41 44.669638 90.765370 BFGS: 164 15:12:42 43.170091 90.878254 BFGS: 165 15:12:43 41.673359 90.986229 BFGS: 166 15:12:43 40.179472 91.089328 BFGS: 167 15:12:44 38.688461 91.187557 BFGS: 168 15:12:45 37.200359 91.280906 BFGS: 169 15:12:46 35.715201 91.369354 BFGS: 170 15:12:46 34.233023 91.452873 BFGS: 171 15:12:47 32.753865 91.531428 BFGS: 172 15:12:48 31.277766 91.604981 BFGS: 173 15:12:48 29.804768 91.673490 BFGS: 174 15:12:49 28.334916 91.736907 BFGS: 175 15:12:50 26.868255 91.795185 BFGS: 176 15:12:51 25.404787 91.848252 BFGS: 177 15:12:51 23.944652 91.896008 BFGS: 178 15:12:52 22.487857 91.938491 BFGS: 179 15:12:52 21.034456 91.975625 BFGS: 180 15:12:53 19.584504 92.007338 BFGS: 181 15:12:54 18.138057 92.033555 BFGS: 182 15:12:54 16.695173 92.054202 BFGS: 183 15:12:54 15.420146 92.013656 BFGS: 184 15:12:55 13.993448 91.909273 BFGS: 185 15:12:56 12.571177 91.838627 BFGS: 186 15:12:57 11.153202 91.788049 BFGS: 187 15:12:58 9.750562 92.022029 BFGS: 188 15:12:59 8.337615 92.127077 BFGS: 189 15:12:59 6.928339 92.179457 BFGS: 190 15:13:00 5.523030 92.194823 BFGS: 191 15:13:01 4.121907 92.183472 BFGS: 192 15:13:01 2.725139 92.152224 BFGS: 193 15:13:02 1.332857 92.105620 BFGS: 194 15:13:02 -0.054829 92.046693 BFGS: 195 15:13:03 -1.437825 91.977474 BFGS: 196 15:13:03 -2.816047 91.899317 BFGS: 197 15:13:03 -4.189421 91.813118 BFGS: 198 15:13:04 -5.557875 91.719464 BFGS: 199 15:13:05 -6.921342 91.618728 BFGS: 200 15:13:05 -8.276341 91.442799 BFGS: 201 15:13:06 -9.588449 91.545136 BFGS: 202 15:13:06 -10.920062 91.566908 BFGS: 203 15:13:07 -12.247709 91.539218 BFGS: 204 15:13:08 -13.571105 91.474023 BFGS: 205 15:13:08 -14.890025 91.379775 BFGS: 206 15:13:09 -16.204289 91.262480 BFGS: 207 15:13:10 -17.513745 91.126421 BFGS: 208 15:13:10 -18.818266 90.974652 BFGS: 209 15:13:11 -20.117269 90.811174 BFGS: 210 15:13:12 -21.403352 90.627282 BFGS: 211 15:13:12 -22.684351 90.433692 BFGS: 212 15:13:13 -23.960200 90.230973 BFGS: 213 15:13:14 -25.230837 90.019466 BFGS: 214 15:13:14 -26.496206 89.799330 BFGS: 215 15:13:15 -27.756253 89.570586 BFGS: 216 15:13:16 -29.010931 89.333143 BFGS: 217 15:13:16 -30.260192 89.086818 BFGS: 218 15:13:17 -31.503995 88.831348 BFGS: 219 15:13:17 -32.742299 88.566397 BFGS: 220 15:13:18 -33.975067 88.291567 BFGS: 221 15:13:18 -35.202264 88.006393 BFGS: 222 15:13:19 -36.423857 87.710350 BFGS: 223 15:13:19 -37.639818 87.402849 BFGS: 224 15:13:20 -38.850118 87.083236 BFGS: 225 15:13:21 -40.054734 86.750787 BFGS: 226 15:13:21 -41.253642 86.404707 BFGS: 227 15:13:22 -42.446822 86.044120 BFGS: 228 15:13:23 -43.634258 85.668070 BFGS: 229 15:13:23 -44.815936 85.275510 BFGS: 230 15:13:24 -45.991844 84.865297 BFGS: 231 15:13:24 -47.161974 84.436185 BFGS: 232 15:13:25 -48.326321 83.986819 BFGS: 233 15:13:26 -49.484886 83.515724 BFGS: 234 15:13:26 -50.637672 83.021304 BFGS: 235 15:13:26 -51.784689 82.501832 BFGS: 236 15:13:27 -52.925953 81.955447 BFGS: 237 15:13:27 -54.061487 81.380149 BFGS: 238 15:13:28 -55.191326 80.773802 BFGS: 239 15:13:28 -56.315512 80.134138 BFGS: 240 15:13:29 -57.434104 79.458756 BFGS: 241 15:13:29 -58.547169 78.745101 BFGS: 242 15:13:30 -59.652522 77.983397 BFGS: 243 15:13:30 -60.755982 77.192848 BFGS: 244 15:13:31 -61.854119 76.357907 BFGS: 245 15:13:31 -62.947162 75.475684 BFGS: 246 15:13:32 -64.035391 74.543654 BFGS: 247 15:13:33 -65.119164 73.559824 BFGS: 248 15:13:33 -66.198934 72.522982 BFGS: 249 15:13:34 -67.275294 71.433081 BFGS: 250 15:13:35 -68.349064 70.291897 BFGS: 251 15:13:35 -69.421721 69.105085 BFGS: 252 15:13:36 -70.492806 67.874250 BFGS: 253 15:13:36 -71.562073 66.600155 BFGS: 254 15:13:37 -72.629347 65.282763 BFGS: 255 15:13:38 -73.694498 63.921315 BFGS: 256 15:13:38 -74.757432 62.514406 BFGS: 257 15:13:39 -75.818092 61.060047 BFGS: 258 15:13:39 -76.876458 59.555725 BFGS: 259 15:13:40 -77.932552 57.998471 BFGS: 260 15:13:41 -78.986442 56.384939 BFGS: 261 15:13:41 -80.038252 54.711511 BFGS: 262 15:13:42 -81.088167 52.974428 BFGS: 263 15:13:43 -82.136445 51.169978 BFGS: 264 15:13:43 -83.183431 49.294744 BFGS: 265 15:13:44 -84.229566 47.345949 BFGS: 266 15:13:44 -85.275411 45.321906 BFGS: 267 15:13:45 -86.321652 43.222621 BFGS: 268 15:13:46 -87.369129 41.050542 BFGS: 269 15:13:46 -88.418841 38.811486 BFGS: 270 15:13:46 -89.471962 36.515688 BFGS: 271 15:13:47 -90.529837 34.178892 BFGS: 272 15:13:48 -91.593969 31.823299 BFGS: 273 15:13:48 -92.640527 29.483294 BFGS: 274 15:13:49 -93.721973 27.190596 BFGS: 275 15:13:49 -94.814620 24.984642 BFGS: 276 15:13:50 -95.920031 22.908271 BFGS: 277 15:13:50 -97.039578 21.002431 BFGS: 278 15:13:51 -98.174387 19.301632 BFGS: 279 15:13:51 -99.325335 17.830047 BFGS: 280 15:13:51 -100.493100 16.599316 BFGS: 281 15:13:52 -101.678258 15.742871 BFGS: 282 15:13:52 -102.881381 15.897152 BFGS: 283 15:13:53 -104.103121 16.075140 BFGS: 284 15:13:53 -105.344240 16.275771 BFGS: 285 15:13:54 -106.605585 16.496931 BFGS: 286 15:13:54 -107.887909 16.734953 BFGS: 287 15:13:55 -109.192161 16.984932 BFGS: 288 15:13:56 -110.518606 17.239934 BFGS: 289 15:13:56 -111.867052 17.490895 BFGS: 290 15:13:57 -113.236594 17.728941 BFGS: 291 15:13:57 -114.625008 17.936508 BFGS: 292 15:13:58 -116.028889 18.100666 BFGS: 293 15:13:58 -117.443232 18.205685 BFGS: 294 15:13:59 -118.861366 18.236234 BFGS: 295 15:13:59 -120.274881 18.178983 BFGS: 296 15:14:00 -121.675822 18.024174 BFGS: 297 15:14:00 -123.056333 17.766674 BFGS: 298 15:14:01 -124.408445 17.406745 BFGS: 299 15:14:01 -125.724586 16.950302 BFGS: 300 15:14:01 -126.998060 16.408457 BFGS: 301 15:14:02 -128.223459 15.796433 BFGS: 302 15:14:02 -129.396921 15.132037 BFGS: 303 15:14:03 -130.516225 14.433973 BFGS: 304 15:14:03 -131.580731 13.720302 BFGS: 305 15:14:04 -132.591195 13.007225 BFGS: 306 15:14:04 -133.549496 12.308322 BFGS: 307 15:14:04 -134.458352 11.634219 BFGS: 308 15:14:05 -135.321028 10.992616 BFGS: 309 15:14:05 -136.141094 10.388562 BFGS: 310 15:14:06 -136.922222 9.824868 BFGS: 311 15:14:06 -137.668042 9.302557 BFGS: 312 15:14:06 -138.382033 8.821308 BFGS: 313 15:14:07 -139.067464 8.379844 BFGS: 314 15:14:07 -139.727355 7.976250 BFGS: 315 15:14:07 -140.364463 7.608228 BFGS: 316 15:14:08 -140.981286 7.273287 BFGS: 317 15:14:09 -141.580072 6.968879 BFGS: 318 15:14:09 -142.162837 6.692498 BFGS: 319 15:14:10 -142.731391 6.981279 BFGS: 320 15:14:11 -143.287356 7.388386 BFGS: 321 15:14:11 -143.832193 7.757799 BFGS: 322 15:14:12 -144.367225 8.093625 BFGS: 323 15:14:12 -144.893664 8.399755 BFGS: 324 15:14:13 -145.412628 8.679838 BFGS: 325 15:14:14 -145.925165 8.937219 BFGS: 326 15:14:14 -146.432262 9.174802 BFGS: 327 15:14:15 -146.934842 9.394758 BFGS: 328 15:14:15 -147.433743 9.597977 BFGS: 329 15:14:16 -147.929628 9.783115 BFGS: 330 15:14:17 -148.422835 9.945141 BFGS: 331 15:14:17 -148.913095 10.073699 BFGS: 332 15:14:18 -149.399199 10.152731 BFGS: 333 15:14:18 -149.878883 10.164755 BFGS: 334 15:14:19 -150.349511 10.102132 BFGS: 335 15:14:19 -150.809559 9.977534 BFGS: 336 15:14:20 -151.259452 9.819168 BFGS: 337 15:14:20 -151.700782 9.654371 BFGS: 338 15:14:21 -152.135064 9.499500 BFGS: 339 15:14:21 -152.563185 9.360457 BFGS: 340 15:14:22 -152.985466 9.236987 BFGS: 341 15:14:22 -153.401894 9.126233 BFGS: 342 15:14:23 -153.812330 9.024761 BFGS: 343 15:14:23 -154.216623 8.929497 BFGS: 344 15:14:24 -154.614667 8.838031 BFGS: 345 15:14:24 -155.006411 8.748622 BFGS: 346 15:14:25 -155.391858 8.660084 BFGS: 347 15:14:25 -155.770695 8.560456 BFGS: 348 15:14:26 -156.142729 8.480233 BFGS: 349 15:14:26 -156.508761 8.397536 BFGS: 350 15:14:27 -156.868932 8.312810 BFGS: 351 15:14:27 -157.223375 8.226369 BFGS: 352 15:14:28 -157.572215 8.138439 BFGS: 353 15:14:28 -157.915576 8.049171 BFGS: 354 15:14:29 -158.253576 7.958666 BFGS: 355 15:14:29 -158.586336 7.866978 BFGS: 356 15:14:30 -158.913977 7.774122 BFGS: 357 15:14:30 -159.236622 7.680074 BFGS: 358 15:14:30 -159.554396 7.584773 BFGS: 359 15:14:31 -159.867431 7.488120 BFGS: 360 15:14:31 -160.175861 7.389975 BFGS: 361 15:14:32 -160.479830 7.290152 BFGS: 362 15:14:32 -160.779104 7.137292 BFGS: 363 15:14:33 -161.073656 7.029757 BFGS: 364 15:14:33 -161.364213 6.920954 BFGS: 365 15:14:34 -161.650971 6.809695 BFGS: 366 15:14:34 -161.934135 6.695286 BFGS: 367 15:14:35 -162.213927 6.577061 BFGS: 368 15:14:36 -162.490588 6.454296 BFGS: 369 15:14:36 -162.764386 6.326183 BFGS: 370 15:14:37 -163.035618 6.191802 BFGS: 371 15:14:37 -163.304612 6.050103 BFGS: 372 15:14:38 -163.571729 5.901293 BFGS: 373 15:14:38 -163.837359 5.742957 BFGS: 374 15:14:39 -164.101958 5.573569 BFGS: 375 15:14:39 -164.366037 5.391612 BFGS: 376 15:14:40 -164.630862 5.195345 BFGS: 377 15:14:40 -164.895715 4.982844 BFGS: 378 15:14:41 -165.162167 4.751766 BFGS: 379 15:14:42 -165.431160 4.499528 BFGS: 380 15:14:42 -165.703769 4.223294 BFGS: 381 15:14:43 -165.981232 3.919998 BFGS: 382 15:14:43 -166.264986 3.586468 BFGS: 383 15:14:44 -166.556707 3.446205 BFGS: 384 15:14:44 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1.622750 BFGS: 1058 15:18:08 -208.379077 1.618416 BFGS: 1059 15:18:08 -208.424970 1.613452 BFGS: 1060 15:18:08 -208.469947 1.607870 BFGS: 1061 15:18:09 -208.514050 1.601682 BFGS: 1062 15:18:09 -208.557316 1.594897 BFGS: 1063 15:18:09 -208.599779 1.587528 BFGS: 1064 15:18:09 -208.641471 1.579585 BFGS: 1065 15:18:09 -208.682419 1.571079 BFGS: 1066 15:18:09 -208.722650 1.562019 BFGS: 1067 15:18:09 -208.762187 1.552416 BFGS: 1068 15:18:09 -208.801052 1.542281 BFGS: 1069 15:18:09 -208.839264 1.531623 BFGS: 1070 15:18:09 -208.876843 1.520453 BFGS: 1071 15:18:09 -208.913805 1.508779 BFGS: 1072 15:18:09 -208.950165 1.496612 BFGS: 1073 15:18:09 -208.985938 1.483961 BFGS: 1074 15:18:09 -209.021137 1.470836 BFGS: 1075 15:18:09 -209.055776 1.457245 BFGS: 1076 15:18:09 -209.089864 1.443197 BFGS: 1077 15:18:09 -209.123414 1.428702 BFGS: 1078 15:18:10 -209.156435 1.413768 BFGS: 1079 15:18:10 -209.188936 1.398404 BFGS: 1080 15:18:10 -209.220925 1.382618 BFGS: 1081 15:18:10 -209.252411 1.366419 BFGS: 1082 15:18:10 -209.283402 1.349813 BFGS: 1083 15:18:10 -209.313903 1.332809 BFGS: 1084 15:18:10 -209.343922 1.315414 BFGS: 1085 15:18:10 -209.373464 1.297633 BFGS: 1086 15:18:10 -209.402830 1.279467 BFGS: 1087 15:18:10 -209.431218 1.262588 BFGS: 1088 15:18:10 -209.459203 1.245266 BFGS: 1089 15:18:10 -209.486784 1.227515 BFGS: 1090 15:18:10 -209.513961 1.209347 BFGS: 1091 15:18:11 -209.540733 1.190774 BFGS: 1092 15:18:11 -209.567100 1.171808 BFGS: 1093 15:18:11 -209.593063 1.152460 BFGS: 1094 15:18:11 -209.618621 1.132742 BFGS: 1095 15:18:11 -209.643774 1.112664 BFGS: 1096 15:18:11 -209.668523 1.092235 BFGS: 1097 15:18:11 -209.692866 1.071467 BFGS: 1098 15:18:11 -209.716805 1.050368 BFGS: 1099 15:18:11 -209.740339 1.028949 BFGS: 1100 15:18:11 -209.763468 1.007218 BFGS: 1101 15:18:11 -209.786193 0.985185 BFGS: 1102 15:18:11 -209.808512 0.962858 BFGS: 1103 15:18:12 -209.830425 0.940247 BFGS: 1104 15:18:12 -209.851933 0.917361 BFGS: 1105 15:18:12 -209.873035 0.894207 BFGS: 1106 15:18:12 -209.893730 0.870795 BFGS: 1107 15:18:12 -209.914019 0.847133 BFGS: 1108 15:18:12 -209.933900 0.823229 BFGS: 1109 15:18:12 -209.953373 0.799093 BFGS: 1110 15:18:12 -209.972438 0.774732 BFGS: 1111 15:18:12 -209.991093 0.750155 BFGS: 1112 15:18:12 -210.009338 0.725371 BFGS: 1113 15:18:13 -210.027172 0.700387 BFGS: 1114 15:18:13 -210.044594 0.675213 BFGS: 1115 15:18:13 -210.061603 0.649857 BFGS: 1116 15:18:13 -210.078198 0.624329 BFGS: 1117 15:18:13 -210.094377 0.598636 BFGS: 1118 15:18:13 -210.110141 0.572789 BFGS: 1119 15:18:13 -210.125487 0.546796 BFGS: 1120 15:18:13 -210.140414 0.520667 BFGS: 1121 15:18:13 -210.154920 0.494412 BFGS: 1122 15:18:14 -210.169004 0.468041 BFGS: 1123 15:18:14 -210.182666 0.441564 BFGS: 1124 15:18:14 -210.195902 0.414992 BFGS: 1125 15:18:14 -210.208711 0.388337 BFGS: 1126 15:18:14 -210.221092 0.361610 BFGS: 1127 15:18:14 -210.233043 0.334825 BFGS: 1128 15:18:14 -210.244562 0.307993 BFGS: 1129 15:18:14 -210.255648 0.281129 BFGS: 1130 15:18:14 -210.266297 0.254248 BFGS: 1131 15:18:14 -210.276508 0.227366 BFGS: 1132 15:18:14 -210.286280 0.200501 BFGS: 1133 15:18:15 -210.295610 0.173670 BFGS: 1134 15:18:15 -210.304496 0.146896 BFGS: 1135 15:18:15 -210.312936 0.120200 BFGS: 1136 15:18:15 -210.320928 0.108414 BFGS: 1137 15:18:15 -210.328469 0.106259 BFGS: 1138 15:18:15 -210.335559 0.111775 BFGS: 1139 15:18:15 -210.342036 0.117054 BFGS: 1140 15:18:15 -210.347908 0.122073 BFGS: 1141 15:18:15 -210.353210 0.126829 BFGS: 1142 15:18:15 -210.357976 0.131316 BFGS: 1143 15:18:15 -210.362243 0.135525 BFGS: 1144 15:18:15 -210.366045 0.139449 BFGS: 1145 15:18:15 -210.369419 0.143076 BFGS: 1146 15:18:15 -210.372403 0.146393 BFGS: 1147 15:18:15 -210.375031 0.149385 BFGS: 1148 15:18:15 -210.377342 0.160227 BFGS: 1149 15:18:15 -210.379374 0.172535 BFGS: 1150 15:18:15 -210.381162 0.183123 BFGS: 1151 15:18:15 -210.382743 0.191915 BFGS: 1152 15:18:15 -210.384154 0.198843 BFGS: 1153 15:18:16 -210.385428 0.203850 BFGS: 1154 15:18:16 -210.386597 0.206897 BFGS: 1155 15:18:16 -210.387690 0.207968 BFGS: 1156 15:18:16 -210.388732 0.207068 BFGS: 1157 15:18:16 -210.389744 0.204231 BFGS: 1158 15:18:16 -210.390741 0.199509 BFGS: 1159 15:18:16 -210.391737 0.192971 BFGS: 1160 15:18:16 -210.392739 0.184697 BFGS: 1161 15:18:16 -210.393751 0.174768 BFGS: 1162 15:18:16 -210.394777 0.163266 BFGS: 1163 15:18:16 -210.395817 0.150270 BFGS: 1164 15:18:16 -210.396867 0.135856 BFGS: 1165 15:18:16 -210.397924 0.124963 BFGS: 1166 15:18:16 -210.398983 0.118305 BFGS: 1167 15:18:16 -210.400035 0.110987 BFGS: 1168 15:18:16 -210.401071 0.102972 BFGS: 1169 15:18:16 -210.402081 0.094213 BFGS: 1170 15:18:16 -210.403050 0.084648 BFGS: 1171 15:18:16 -210.403963 0.074188 BFGS: 1172 15:18:16 -210.404799 0.062706 BFGS: 1173 15:18:17 -210.405533 0.049999 BFGS: 1174 15:18:17 -210.406132 0.073100 BFGS: 1175 15:18:17 -210.406542 0.099684 BFGS: 1176 15:18:17 -210.406675 0.119658 BFGS: 1177 15:18:17 -210.406747 0.116876 BFGS: 1178 15:18:17 -210.406934 0.091749 BFGS: 1179 15:18:17 -210.407013 0.073269 BFGS: 1180 15:18:17 -210.407073 0.055375 BFGS: 1181 15:18:17 -210.407123 0.035282 BFGS: 1182 15:18:17 -210.407153 0.010534 BFGS: 1183 15:18:17 -210.407139 0.003589 BFGS: 1184 15:18:17 -210.407121 0.001294 BFGS: 1185 15:18:17 -210.407118 0.003372 BFGS: 1186 15:18:17 -210.407118 0.004057 BFGS: 1187 15:18:17 -210.407119 0.004401 BFGS: 1188 15:18:17 -210.407121 0.003196 BFGS: 1189 15:18:17 -210.407123 0.001106 BFGS: 1190 15:18:18 -210.407123 0.000325 BFGS: 1191 15:18:18 -210.407123 0.000298 BFGS: 1192 15:18:18 -210.407122 0.000229 BFGS: 1193 15:18:18 -210.407121 0.000095 BFGS: 1194 15:18:18 -210.407120 0.000031 BFGS: 1195 15:18:18 -210.407120 0.000003 BFGS: 1196 15:18:18 -210.407120 0.000001 BFGS: 1197 15:18:18 -210.407120 0.000000 BFGS: 1198 15:18:18 -210.407120 0.000000 Minimization converged after 1198 steps. Maximum force component: 7.463156349702579e-10 eV/Angstrom Maximum stress component: 1.3580742072832324e-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', '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', 'Si', 'Si', 'Si', 'Si'] basis = [[1.25000000e-01 1.25000000e-01 1.25000000e-01] [8.75000000e-01 8.75000000e-01 1.25000000e-01] [8.75000000e-01 1.25000000e-01 8.75000000e-01] [1.25000000e-01 8.75000000e-01 8.75000000e-01] [3.75000000e-01 3.75000000e-01 1.25000000e-01] [3.75000000e-01 1.25000000e-01 3.75000000e-01] [1.25000000e-01 3.75000000e-01 3.75000000e-01] [1.25000000e-01 6.25000000e-01 6.25000000e-01] [8.75000000e-01 3.75000000e-01 6.25000000e-01] [8.75000000e-01 6.25000000e-01 3.75000000e-01] [3.75000000e-01 8.75000000e-01 6.25000000e-01] [3.75000000e-01 6.25000000e-01 8.75000000e-01] [6.25000000e-01 1.25000000e-01 6.25000000e-01] [6.25000000e-01 8.75000000e-01 3.75000000e-01] [6.25000000e-01 3.75000000e-01 8.75000000e-01] [6.25000000e-01 6.25000000e-01 1.25000000e-01] [4.39849035e-01 0.00000000e+00 0.00000000e+00] [5.60150965e-01 0.00000000e+00 0.00000000e+00] [8.10150965e-01 2.50000000e-01 2.50000000e-01] [6.89849035e-01 2.50000000e-01 2.50000000e-01] [4.39849035e-01 5.00000000e-01 5.00000000e-01] [5.60150965e-01 5.00000000e-01 5.00000000e-01] [8.10150965e-01 7.50000000e-01 7.50000000e-01] [6.89849035e-01 7.50000000e-01 7.50000000e-01] [9.39849035e-01 0.00000000e+00 5.00000000e-01] [6.01509655e-02 0.00000000e+00 5.00000000e-01] [3.10150965e-01 2.50000000e-01 7.50000000e-01] [1.89849035e-01 2.50000000e-01 7.50000000e-01] [9.39849035e-01 5.00000000e-01 0.00000000e+00] [6.01509655e-02 5.00000000e-01 0.00000000e+00] [3.10150965e-01 7.50000000e-01 2.50000000e-01] [1.89849035e-01 7.50000000e-01 2.50000000e-01] [1.53689210e-31 1.53498679e-01 0.00000000e+00] [1.50607722e-31 8.46501321e-01 0.00000000e+00] [2.50000000e-01 9.65013205e-02 2.50000000e-01] [2.50000000e-01 4.03498679e-01 2.50000000e-01] [1.53689210e-31 6.53498679e-01 5.00000000e-01] [1.53689210e-31 3.46501321e-01 5.00000000e-01] [2.50000000e-01 5.96501321e-01 7.50000000e-01] [2.50000000e-01 9.03498679e-01 7.50000000e-01] [5.00000000e-01 1.53498679e-01 5.00000000e-01] [5.00000000e-01 8.46501321e-01 5.00000000e-01] [7.50000000e-01 9.65013205e-02 7.50000000e-01] [7.50000000e-01 4.03498679e-01 7.50000000e-01] [5.00000000e-01 6.53498679e-01 0.00000000e+00] [5.00000000e-01 3.46501321e-01 0.00000000e+00] [7.50000000e-01 5.96501321e-01 2.50000000e-01] [7.50000000e-01 9.03498679e-01 2.50000000e-01]] cellpar = Cell([10.432727648057066, 27.93145230315158, 2.937711783184528]) forces = [[-4.21374514e-27 -1.16339682e-26 3.55959702e-27] [ 3.45658781e-28 4.23053390e-27 2.66969776e-27] [-1.18511582e-27 -6.25766473e-27 2.31744598e-28] [ 2.50191118e-27 -1.76272246e-27 1.90957548e-27] [-2.10687257e-27 0.00000000e+00 4.15286319e-27] [-5.76097968e-29 -1.16339682e-26 0.00000000e+00] [ 2.10687257e-27 0.00000000e+00 2.96633085e-27] [ 5.26718142e-28 2.82035594e-27 1.18653234e-27] [ 0.00000000e+00 0.00000000e+00 3.55959702e-27] [-3.16030885e-27 7.05088984e-27 -1.26069061e-27] [ 3.81870653e-27 -7.40343433e-27 -1.77979851e-27] [-5.26718142e-28 -8.46106781e-27 1.63148197e-27] [ 1.05343628e-27 4.93562289e-27 -2.31744598e-27] [ 5.26718142e-28 1.12814237e-26 -5.93266170e-28] [ 8.42749028e-27 0.00000000e+00 2.96633085e-28] [-1.05343628e-27 7.05088984e-27 5.93266170e-28] [ 7.46315635e-10 -1.72140865e-31 2.26313084e-33] [-7.46315635e-10 -2.15176082e-31 -1.58419159e-32] [-7.46315635e-10 0.00000000e+00 -9.05252335e-33] [ 7.46315635e-10 0.00000000e+00 -2.26313084e-32] [ 7.46315635e-10 1.72140865e-31 -2.71575700e-32] [-7.46315635e-10 1.72140865e-31 0.00000000e+00] [-7.46315635e-10 -1.72140865e-31 -9.05252335e-33] [ 7.46315635e-10 -5.16422596e-31 9.05252335e-33] [ 7.46315635e-10 -4.30352163e-32 9.05252335e-33] [-7.46315635e-10 0.00000000e+00 -1.13156542e-32] [-7.46315635e-10 0.00000000e+00 0.00000000e+00] [ 7.46315635e-10 0.00000000e+00 -1.81050467e-32] [ 7.46315635e-10 -1.72140865e-31 -1.81050467e-32] [-7.46315635e-10 5.16422596e-31 0.00000000e+00] [-7.46315635e-10 -8.60704326e-32 2.71575700e-32] [ 7.46315635e-10 -4.30352163e-31 1.81050467e-32] [ 4.60878375e-28 -3.15898534e-10 5.93266170e-28] [ 4.93798259e-29 3.15898534e-10 1.18653234e-27] [-2.10687257e-27 3.15898534e-10 1.63148197e-27] [ 2.10687257e-27 -3.15898534e-10 0.00000000e+00] [ 5.26718142e-28 -3.15898534e-10 -1.48316542e-28] [-2.10687257e-27 3.15898534e-10 -1.03821580e-27] [-2.10687257e-27 3.15898534e-10 8.89899255e-28] [-1.84351350e-27 -3.15898534e-10 -5.93266170e-28] [ 2.10687257e-27 -3.15898534e-10 7.41582712e-28] [-2.10687257e-27 3.15898534e-10 1.18653234e-27] [ 0.00000000e+00 3.15898534e-10 -5.93266170e-28] [ 0.00000000e+00 -3.15898534e-10 -1.18653234e-27] [ 2.10687257e-27 -3.15898534e-10 1.33484888e-27] [ 1.84351350e-27 3.15898534e-10 5.19107899e-28] [ 1.58015443e-27 3.15898534e-10 1.18653234e-27] [ 2.10687257e-27 -3.15898534e-10 2.96633085e-28]] stress = [1.35807421e-11 2.26114707e-12 1.32017892e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -4.2874685622760715 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0