element(s): ['O'] AFLOW prototype label: A_oP24_61_3c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.9345', '1.0954503', '1.1286034', '0.96397784', '0.54903628', '0.82432575', '0.85504968', '0.66977468', '0.88726476', '0.74875817', '0.62965334', '0.015772569'] model name: Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O'] representative atom coordinates = [[0.96397784 0.54903628 0.82432575] [0.85504968 0.66977468 0.88726476] [0.74875817 0.62965334 0.01577257]] spacegroup = 61 cell = [[6.9345, 0, 0], [0, 7.5964, 0], [0, 0, 7.8263]] ========================================= Step Time Energy fmax BFGS: 0 09:46:04 2136.384358 694.317293 BFGS: 1 09:46:04 1476.259708 459.549263 BFGS: 2 09:46:04 1367.525517 455.612761 BFGS: 3 09:46:04 1261.652046 450.586031 BFGS: 4 09:46:04 1160.920868 433.725693 BFGS: 5 09:46:04 1032.643853 370.671207 BFGS: 6 09:46:04 976.500450 349.822949 BFGS: 7 09:46:04 932.757754 333.086236 BFGS: 8 09:46:04 890.136077 316.382659 BFGS: 9 09:46:04 847.638176 298.856848 BFGS: 10 09:46:04 811.345986 283.952523 BFGS: 11 09:46:04 781.904874 272.013872 BFGS: 12 09:46:05 754.543349 260.789013 BFGS: 13 09:46:05 727.318115 249.609903 BFGS: 14 09:46:05 700.393853 238.381179 BFGS: 15 09:46:05 673.974060 227.197724 BFGS: 16 09:46:05 648.310710 216.221343 BFGS: 17 09:46:06 623.676113 205.626507 BFGS: 18 09:46:06 600.317086 195.567100 BFGS: 19 09:46:06 578.415815 186.155586 BFGS: 20 09:46:06 558.071459 177.455119 BFGS: 21 09:46:06 539.302334 169.482882 BFGS: 22 09:46:06 522.061420 162.219529 BFGS: 23 09:46:06 506.255663 155.620173 BFGS: 24 09:46:07 491.765623 149.627093 BFGS: 25 09:46:07 478.461946 144.178514 BFGS: 26 09:46:07 466.216867 139.210806 BFGS: 27 09:46:07 454.909013 134.665482 BFGS: 28 09:46:07 444.428258 130.490023 BFGS: 29 09:46:07 434.677029 126.638430 BFGS: 30 09:46:07 425.570781 123.071134 BFGS: 31 09:46:07 417.035691 119.753814 BFGS: 32 09:46:07 409.007969 116.657283 BFGS: 33 09:46:08 401.432009 113.756160 BFGS: 34 09:46:08 394.259918 111.028737 BFGS: 35 09:46:08 387.450394 108.456397 BFGS: 36 09:46:08 380.967725 106.023132 BFGS: 37 09:46:08 374.780946 103.715126 BFGS: 38 09:46:08 368.863114 101.520407 BFGS: 39 09:46:08 363.190702 99.428560 BFGS: 40 09:46:08 357.743088 97.430487 BFGS: 41 09:46:08 352.502128 95.518208 BFGS: 42 09:46:08 347.451799 93.684697 BFGS: 43 09:46:09 342.577896 91.923739 BFGS: 44 09:46:09 337.867780 90.229822 BFGS: 45 09:46:09 333.310141 88.597966 BFGS: 46 09:46:09 328.895103 87.023985 BFGS: 47 09:46:09 324.613587 85.503966 BFGS: 48 09:46:09 320.458523 84.034851 BFGS: 49 09:46:09 316.422318 82.613360 BFGS: 50 09:46:09 312.498082 81.236530 BFGS: 51 09:46:09 308.679554 79.901670 BFGS: 52 09:46:09 304.960987 78.607031 BFGS: 53 09:46:09 301.337149 77.349818 BFGS: 54 09:46:09 297.803242 76.127916 BFGS: 55 09:46:09 294.354856 74.939442 BFGS: 56 09:46:09 290.987926 73.782668 BFGS: 57 09:46:09 287.698702 72.656003 BFGS: 58 09:46:10 284.483690 71.557985 BFGS: 59 09:46:10 281.339683 70.487286 BFGS: 60 09:46:10 278.263675 69.442642 BFGS: 61 09:46:10 275.252868 68.422882 BFGS: 62 09:46:10 272.304654 67.426920 BFGS: 63 09:46:10 269.416598 66.453882 BFGS: 64 09:46:10 266.586433 65.504076 BFGS: 65 09:46:10 263.812817 64.575630 BFGS: 66 09:46:10 261.093646 63.667678 BFGS: 67 09:46:10 258.426903 62.779421 BFGS: 68 09:46:11 255.810629 61.910103 BFGS: 69 09:46:11 253.242877 61.059024 BFGS: 70 09:46:11 250.722034 60.225509 BFGS: 71 09:46:11 248.246566 59.409623 BFGS: 72 09:46:11 245.814985 58.611089 BFGS: 73 09:46:11 243.425950 57.828403 BFGS: 74 09:46:11 241.078164 57.061026 BFGS: 75 09:46:11 238.770397 56.308445 BFGS: 76 09:46:11 236.501476 55.570178 BFGS: 77 09:46:11 234.270284 54.845767 BFGS: 78 09:46:12 232.075756 54.134777 BFGS: 79 09:46:12 229.916874 53.436762 BFGS: 80 09:46:12 227.792669 52.751349 BFGS: 81 09:46:12 225.702221 52.078214 BFGS: 82 09:46:12 223.644635 51.416999 BFGS: 83 09:46:12 221.619054 50.767363 BFGS: 84 09:46:13 219.624656 50.128984 BFGS: 85 09:46:13 217.660653 49.501549 BFGS: 86 09:46:13 215.726287 48.884765 BFGS: 87 09:46:13 213.820831 48.278177 BFGS: 88 09:46:13 211.943645 47.681471 BFGS: 89 09:46:13 210.094145 47.094667 BFGS: 90 09:46:13 208.271675 46.517514 BFGS: 91 09:46:13 206.475601 45.949769 BFGS: 92 09:46:13 204.705313 45.391201 BFGS: 93 09:46:13 202.960222 44.841586 BFGS: 94 09:46:13 201.239759 44.300710 BFGS: 95 09:46:13 199.543373 43.768367 BFGS: 96 09:46:13 197.870534 43.244358 BFGS: 97 09:46:13 196.220727 42.728493 BFGS: 98 09:46:13 194.593455 42.220559 BFGS: 99 09:46:13 192.988230 41.720069 BFGS: 100 09:46:14 191.404885 41.227355 BFGS: 101 09:46:14 189.842951 40.742242 BFGS: 102 09:46:14 188.301973 40.264562 BFGS: 103 09:46:14 186.781508 39.794153 BFGS: 104 09:46:14 185.281130 39.330859 BFGS: 105 09:46:14 183.800422 38.874529 BFGS: 106 09:46:14 182.338981 38.425017 BFGS: 107 09:46:14 180.896415 37.982181 BFGS: 108 09:46:14 179.472344 37.545885 BFGS: 109 09:46:14 178.066397 37.115997 BFGS: 110 09:46:14 176.678214 36.692387 BFGS: 111 09:46:14 175.307445 36.274933 BFGS: 112 09:46:14 173.953749 35.863512 BFGS: 113 09:46:14 172.616795 35.458009 BFGS: 114 09:46:14 171.296259 35.058310 BFGS: 115 09:46:14 169.991826 34.664304 BFGS: 116 09:46:15 168.703190 34.275885 BFGS: 117 09:46:15 167.430051 33.892949 BFGS: 118 09:46:15 166.172119 33.515393 BFGS: 119 09:46:15 164.929108 33.143121 BFGS: 120 09:46:15 163.700741 32.776036 BFGS: 121 09:46:15 162.486749 32.414045 BFGS: 122 09:46:15 161.286866 32.057057 BFGS: 123 09:46:15 160.100835 31.704984 BFGS: 124 09:46:15 158.928405 31.357739 BFGS: 125 09:46:15 157.769329 31.015239 BFGS: 126 09:46:16 156.623367 30.677402 BFGS: 127 09:46:16 155.490286 30.344147 BFGS: 128 09:46:16 154.369856 30.015397 BFGS: 129 09:46:16 153.261853 29.691075 BFGS: 130 09:46:17 152.166059 29.371106 BFGS: 131 09:46:17 151.082259 29.055419 BFGS: 132 09:46:17 150.010237 28.743952 BFGS: 133 09:46:17 148.950028 28.436738 BFGS: 134 09:46:17 147.901416 28.133703 BFGS: 135 09:46:17 146.864194 27.834776 BFGS: 136 09:46:17 145.838159 27.539885 BFGS: 137 09:46:17 144.823112 27.248963 BFGS: 138 09:46:18 143.818859 26.961942 BFGS: 139 09:46:18 142.825212 26.678757 BFGS: 140 09:46:18 141.841985 26.399343 BFGS: 141 09:46:18 140.868999 26.123637 BFGS: 142 09:46:18 139.906077 25.851578 BFGS: 143 09:46:18 138.953043 25.583105 BFGS: 144 09:46:18 138.009742 25.318529 BFGS: 145 09:46:18 137.076062 25.057956 BFGS: 146 09:46:18 136.151839 24.800889 BFGS: 147 09:46:19 135.236912 24.547266 BFGS: 148 09:46:19 134.331122 24.297030 BFGS: 149 09:46:19 133.434312 24.050123 BFGS: 150 09:46:19 132.546332 23.806488 BFGS: 151 09:46:19 131.667033 23.566072 BFGS: 152 09:46:19 130.796270 23.328820 BFGS: 153 09:46:20 129.933904 23.094679 BFGS: 154 09:46:20 129.079795 22.863598 BFGS: 155 09:46:20 128.233808 22.635527 BFGS: 156 09:46:20 127.395813 22.410415 BFGS: 157 09:46:20 126.565680 22.188214 BFGS: 158 09:46:20 125.743284 21.968876 BFGS: 159 09:46:20 124.928501 21.752355 BFGS: 160 09:46:20 124.121211 21.538604 BFGS: 161 09:46:21 123.321298 21.327580 BFGS: 162 09:46:21 122.528645 21.119236 BFGS: 163 09:46:21 121.743142 20.913530 BFGS: 164 09:46:21 120.964679 20.710420 BFGS: 165 09:46:21 120.193147 20.509864 BFGS: 166 09:46:21 119.428443 20.311820 BFGS: 167 09:46:21 118.670464 20.116248 BFGS: 168 09:46:21 117.919110 19.923108 BFGS: 169 09:46:21 117.174283 19.732362 BFGS: 170 09:46:21 116.435887 19.543972 BFGS: 171 09:46:21 115.703828 19.357899 BFGS: 172 09:46:22 114.978013 19.174104 BFGS: 173 09:46:22 114.258344 18.992560 BFGS: 174 09:46:22 113.544726 18.813417 BFGS: 175 09:46:22 112.837066 18.636480 BFGS: 176 09:46:22 112.135281 18.461683 BFGS: 177 09:46:22 111.439289 18.288994 BFGS: 178 09:46:22 110.749011 18.118379 BFGS: 179 09:46:22 110.064367 17.949807 BFGS: 180 09:46:22 109.385282 17.783245 BFGS: 181 09:46:22 108.711679 17.618662 BFGS: 182 09:46:22 108.043469 17.456027 BFGS: 183 09:46:22 107.380653 17.295346 BFGS: 184 09:46:22 106.723188 17.136595 BFGS: 185 09:46:22 106.071000 16.979745 BFGS: 186 09:46:22 105.424020 16.824766 BFGS: 187 09:46:22 104.782179 16.671628 BFGS: 188 09:46:22 104.145408 16.520283 BFGS: 189 09:46:23 103.513628 16.370636 BFGS: 190 09:46:23 102.886751 16.222984 BFGS: 191 09:46:23 102.264666 16.077286 BFGS: 192 09:46:23 101.647300 15.933302 BFGS: 193 09:46:23 101.034593 15.791007 BFGS: 194 09:46:23 100.426490 15.650372 BFGS: 195 09:46:23 99.822933 15.511373 BFGS: 196 09:46:23 99.223860 15.373985 BFGS: 197 09:46:23 98.629221 15.238495 BFGS: 198 09:46:23 98.038937 15.105255 BFGS: 199 09:46:24 97.452972 14.973549 BFGS: 200 09:46:24 96.871277 14.843354 BFGS: 201 09:46:24 96.293801 14.714645 BFGS: 202 09:46:24 95.720498 14.587400 BFGS: 203 09:46:24 95.151305 14.461585 BFGS: 204 09:46:24 94.586239 14.337219 BFGS: 205 09:46:24 94.025287 14.214295 BFGS: 206 09:46:24 93.468402 14.092790 BFGS: 207 09:46:24 92.915536 13.972681 BFGS: 208 09:46:24 92.366644 13.853946 BFGS: 209 09:46:24 91.821678 13.736563 BFGS: 210 09:46:24 91.280597 13.620512 BFGS: 211 09:46:24 90.743355 13.505769 BFGS: 212 09:46:24 90.209910 13.392316 BFGS: 213 09:46:24 89.680222 13.280132 BFGS: 214 09:46:24 89.154248 13.169197 BFGS: 215 09:46:24 88.631944 13.059490 BFGS: 216 09:46:24 88.113287 12.951014 BFGS: 217 09:46:25 87.598302 12.843770 BFGS: 218 09:46:25 87.086949 12.737739 BFGS: 219 09:46:25 86.579187 12.632902 BFGS: 220 09:46:25 86.074978 12.529239 BFGS: 221 09:46:25 85.574283 12.426731 BFGS: 222 09:46:25 85.077064 12.325360 BFGS: 223 09:46:25 84.583286 12.225108 BFGS: 224 09:46:25 84.092911 12.125957 BFGS: 225 09:46:25 83.605899 12.028389 BFGS: 226 09:46:25 83.122176 11.932254 BFGS: 227 09:46:25 82.641699 11.836956 BFGS: 228 09:46:25 82.164441 11.742716 BFGS: 229 09:46:25 81.690369 11.649516 BFGS: 230 09:46:25 81.219450 11.557337 BFGS: 231 09:46:25 80.751653 11.466164 BFGS: 232 09:46:25 80.286947 11.375979 BFGS: 233 09:46:25 79.825303 11.286766 BFGS: 234 09:46:25 79.366690 11.198509 BFGS: 235 09:46:26 78.911080 11.111192 BFGS: 236 09:46:26 78.458445 11.024801 BFGS: 237 09:46:26 78.008756 10.939320 BFGS: 238 09:46:26 77.561987 10.854735 BFGS: 239 09:46:26 77.118111 10.771032 BFGS: 240 09:46:26 76.677103 10.688197 BFGS: 241 09:46:26 76.238936 10.606216 BFGS: 242 09:46:26 75.803585 10.525077 BFGS: 243 09:46:26 75.371026 10.444766 BFGS: 244 09:46:26 74.941236 10.365270 BFGS: 245 09:46:26 74.514186 10.286578 BFGS: 246 09:46:26 74.089830 10.208674 BFGS: 247 09:46:26 73.668186 10.131611 BFGS: 248 09:46:27 73.249241 10.055382 BFGS: 249 09:46:27 72.832968 9.979975 BFGS: 250 09:46:27 72.419344 9.905375 BFGS: 251 09:46:27 72.008343 9.831566 BFGS: 252 09:46:27 71.599941 9.758537 BFGS: 253 09:46:27 71.194117 9.686274 BFGS: 254 09:46:27 70.790847 9.614763 BFGS: 255 09:46:27 70.390108 9.543992 BFGS: 256 09:46:28 69.991880 9.473949 BFGS: 257 09:46:28 69.596140 9.404623 BFGS: 258 09:46:28 69.202868 9.335970 BFGS: 259 09:46:28 68.812030 9.267918 BFGS: 260 09:46:28 68.423610 9.200541 BFGS: 261 09:46:28 68.037588 9.133830 BFGS: 262 09:46:28 67.653946 9.067775 BFGS: 263 09:46:28 67.272665 9.002366 BFGS: 264 09:46:28 66.893717 8.937595 BFGS: 265 09:46:28 66.517085 8.873452 BFGS: 266 09:46:28 66.142751 8.819144 BFGS: 267 09:46:28 65.770697 8.765335 BFGS: 268 09:46:29 65.400907 8.711808 BFGS: 269 09:46:29 65.033364 8.658560 BFGS: 270 09:46:29 64.668049 8.605593 BFGS: 271 09:46:29 64.304934 8.552905 BFGS: 272 09:46:29 63.944000 8.500495 BFGS: 273 09:46:29 63.585230 8.448363 BFGS: 274 09:46:29 63.228610 8.396508 BFGS: 275 09:46:29 62.874124 8.344930 BFGS: 276 09:46:30 62.521756 8.293629 BFGS: 277 09:46:30 62.171491 8.242604 BFGS: 278 09:46:30 61.823315 8.191855 BFGS: 279 09:46:30 61.477212 8.141381 BFGS: 280 09:46:30 61.133169 8.091182 BFGS: 281 09:46:30 60.791171 8.041257 BFGS: 282 09:46:30 60.451204 7.991606 BFGS: 283 09:46:30 60.113254 7.942228 BFGS: 284 09:46:30 59.777298 7.893125 BFGS: 285 09:46:30 59.443325 7.844300 BFGS: 286 09:46:30 59.111321 7.795753 BFGS: 287 09:46:30 58.781272 7.747482 BFGS: 288 09:46:31 58.453165 7.699488 BFGS: 289 09:46:31 58.126987 7.651768 BFGS: 290 09:46:31 57.802726 7.604322 BFGS: 291 09:46:31 57.480367 7.557150 BFGS: 292 09:46:31 57.159899 7.510250 BFGS: 293 09:46:31 56.841309 7.463622 BFGS: 294 09:46:31 56.524586 7.417264 BFGS: 295 09:46:31 56.209716 7.371176 BFGS: 296 09:46:31 55.896687 7.325358 BFGS: 297 09:46:31 55.585489 7.279807 BFGS: 298 09:46:31 55.276109 7.234523 BFGS: 299 09:46:31 54.968536 7.189505 BFGS: 300 09:46:31 54.662758 7.144753 BFGS: 301 09:46:32 54.358764 7.100265 BFGS: 302 09:46:32 54.056543 7.056040 BFGS: 303 09:46:32 53.756084 7.012078 BFGS: 304 09:46:32 53.457376 6.968377 BFGS: 305 09:46:32 53.160407 6.924937 BFGS: 306 09:46:32 52.865169 6.881756 BFGS: 307 09:46:32 52.571649 6.838834 BFGS: 308 09:46:32 52.279837 6.796169 BFGS: 309 09:46:32 51.989724 6.753761 BFGS: 310 09:46:32 51.701298 6.711608 BFGS: 311 09:46:32 51.414551 6.669710 BFGS: 312 09:46:32 51.129468 6.628065 BFGS: 313 09:46:33 50.846029 6.586678 BFGS: 314 09:46:33 50.564230 6.545553 BFGS: 315 09:46:33 50.284061 6.504689 BFGS: 316 09:46:33 50.005512 6.464086 BFGS: 317 09:46:33 49.728575 6.423741 BFGS: 318 09:46:33 49.453239 6.383654 BFGS: 319 09:46:33 49.179496 6.343823 BFGS: 320 09:46:33 48.907336 6.304248 BFGS: 321 09:46:33 48.636750 6.264928 BFGS: 322 09:46:33 48.367729 6.225861 BFGS: 323 09:46:33 48.100265 6.187048 BFGS: 324 09:46:33 47.834349 6.148532 BFGS: 325 09:46:34 47.569952 6.110778 BFGS: 326 09:46:34 47.307058 6.073274 BFGS: 327 09:46:34 47.045657 6.036018 BFGS: 328 09:46:34 46.785736 5.999009 BFGS: 329 09:46:34 46.527266 5.962246 BFGS: 330 09:46:34 46.270237 5.925727 BFGS: 331 09:46:34 46.014640 5.889451 BFGS: 332 09:46:34 45.760466 5.853417 BFGS: 333 09:46:34 45.507709 5.817623 BFGS: 334 09:46:34 45.256359 5.782069 BFGS: 335 09:46:34 45.006408 5.746753 BFGS: 336 09:46:35 44.757849 5.711674 BFGS: 337 09:46:35 44.510674 5.676832 BFGS: 338 09:46:35 44.264874 5.642224 BFGS: 339 09:46:35 44.020442 5.607850 BFGS: 340 09:46:35 43.777370 5.573707 BFGS: 341 09:46:35 43.535645 5.539796 BFGS: 342 09:46:35 43.295253 5.506121 BFGS: 343 09:46:35 43.056192 5.472683 BFGS: 344 09:46:35 42.818455 5.439480 BFGS: 345 09:46:35 42.582034 5.406512 BFGS: 346 09:46:35 42.346921 5.373777 BFGS: 347 09:46:35 42.113109 5.341273 BFGS: 348 09:46:35 41.880590 5.308999 BFGS: 349 09:46:35 41.649356 5.276954 BFGS: 350 09:46:35 41.419401 5.245135 BFGS: 351 09:46:35 41.190717 5.213542 BFGS: 352 09:46:36 40.963297 5.182173 BFGS: 353 09:46:36 40.737133 5.151027 BFGS: 354 09:46:36 40.512218 5.120102 BFGS: 355 09:46:36 40.288544 5.089396 BFGS: 356 09:46:36 40.066106 5.058909 BFGS: 357 09:46:36 39.844896 5.028639 BFGS: 358 09:46:36 39.624906 4.998583 BFGS: 359 09:46:36 39.406130 4.968742 BFGS: 360 09:46:36 39.188561 4.939113 BFGS: 361 09:46:36 38.972192 4.909696 BFGS: 362 09:46:36 38.757016 4.880488 BFGS: 363 09:46:36 38.543026 4.851488 BFGS: 364 09:46:36 38.330216 4.822694 BFGS: 365 09:46:36 38.118579 4.794106 BFGS: 366 09:46:36 37.908109 4.765722 BFGS: 367 09:46:36 37.698798 4.737541 BFGS: 368 09:46:36 37.490640 4.709561 BFGS: 369 09:46:36 37.283629 4.681780 BFGS: 370 09:46:36 37.077758 4.654198 BFGS: 371 09:46:36 36.873021 4.626812 BFGS: 372 09:46:36 36.669412 4.599622 BFGS: 373 09:46:36 36.466924 4.572627 BFGS: 374 09:46:36 36.265550 4.545824 BFGS: 375 09:46:37 36.065285 4.519213 BFGS: 376 09:46:37 35.866122 4.492791 BFGS: 377 09:46:37 35.668056 4.466559 BFGS: 378 09:46:37 35.471080 4.440514 BFGS: 379 09:46:37 35.275188 4.414655 BFGS: 380 09:46:37 35.080374 4.388980 BFGS: 381 09:46:37 34.886632 4.363489 BFGS: 382 09:46:37 34.693956 4.338181 BFGS: 383 09:46:37 34.502340 4.313052 BFGS: 384 09:46:37 34.311778 4.288104 BFGS: 385 09:46:37 34.122247 4.263336 BFGS: 386 09:46:37 33.933778 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0.103569 0.152178 BFGS: 1081 09:47:19 0.101580 0.150622 BFGS: 1082 09:47:19 0.099610 0.149069 BFGS: 1083 09:47:19 0.097661 0.147518 BFGS: 1084 09:47:19 0.095732 0.145970 BFGS: 1085 09:47:19 0.093822 0.144424 BFGS: 1086 09:47:20 0.091933 0.142880 BFGS: 1087 09:47:20 0.090064 0.141338 BFGS: 1088 09:47:20 0.088215 0.139799 BFGS: 1089 09:47:20 0.086385 0.138262 BFGS: 1090 09:47:20 0.084576 0.136727 BFGS: 1091 09:47:20 0.082787 0.135194 BFGS: 1092 09:47:20 0.081017 0.133664 BFGS: 1093 09:47:20 0.079267 0.132136 BFGS: 1094 09:47:20 0.077537 0.130610 BFGS: 1095 09:47:20 0.075827 0.129086 BFGS: 1096 09:47:20 0.074137 0.127565 BFGS: 1097 09:47:20 0.072467 0.126046 BFGS: 1098 09:47:20 0.070816 0.124529 BFGS: 1099 09:47:21 0.069185 0.123015 BFGS: 1100 09:47:21 0.067574 0.121502 BFGS: 1101 09:47:21 0.065982 0.119992 BFGS: 1102 09:47:21 0.064410 0.118484 BFGS: 1103 09:47:21 0.062858 0.116978 BFGS: 1104 09:47:21 0.061325 0.115474 BFGS: 1105 09:47:21 0.059812 0.113973 BFGS: 1106 09:47:21 0.058318 0.112474 BFGS: 1107 09:47:21 0.056844 0.110977 BFGS: 1108 09:47:21 0.055390 0.109482 BFGS: 1109 09:47:21 0.053954 0.107989 BFGS: 1110 09:47:21 0.052539 0.106499 BFGS: 1111 09:47:21 0.051143 0.105011 BFGS: 1112 09:47:21 0.049766 0.103524 BFGS: 1113 09:47:21 0.048408 0.102040 BFGS: 1114 09:47:21 0.047070 0.100559 BFGS: 1115 09:47:21 0.045752 0.099079 BFGS: 1116 09:47:21 0.044452 0.097601 BFGS: 1117 09:47:21 0.043172 0.096126 BFGS: 1118 09:47:21 0.041911 0.094653 BFGS: 1119 09:47:21 0.040670 0.093182 BFGS: 1120 09:47:21 0.039447 0.091713 BFGS: 1121 09:47:21 0.038244 0.090246 BFGS: 1122 09:47:22 0.037060 0.088781 BFGS: 1123 09:47:22 0.035895 0.087318 BFGS: 1124 09:47:22 0.034749 0.085858 BFGS: 1125 09:47:22 0.033623 0.084400 BFGS: 1126 09:47:22 0.032515 0.082943 BFGS: 1127 09:47:22 0.031427 0.081489 BFGS: 1128 09:47:22 0.030357 0.080037 BFGS: 1129 09:47:22 0.029307 0.078587 BFGS: 1130 09:47:22 0.028275 0.077139 BFGS: 1131 09:47:22 0.027262 0.075693 BFGS: 1132 09:47:22 0.026269 0.074250 BFGS: 1133 09:47:22 0.025294 0.072808 BFGS: 1134 09:47:22 0.024338 0.071368 BFGS: 1135 09:47:22 0.023401 0.069931 BFGS: 1136 09:47:22 0.022483 0.068495 BFGS: 1137 09:47:22 0.021584 0.067062 BFGS: 1138 09:47:22 0.020703 0.065631 BFGS: 1139 09:47:22 0.019841 0.064202 BFGS: 1140 09:47:22 0.018998 0.062774 BFGS: 1141 09:47:22 0.018174 0.061349 BFGS: 1142 09:47:22 0.017368 0.059926 BFGS: 1143 09:47:23 0.016581 0.058505 BFGS: 1144 09:47:23 0.015813 0.057086 BFGS: 1145 09:47:23 0.015063 0.055669 BFGS: 1146 09:47:23 0.014332 0.054254 BFGS: 1147 09:47:23 0.013619 0.052842 BFGS: 1148 09:47:23 0.012925 0.051431 BFGS: 1149 09:47:23 0.012250 0.050022 BFGS: 1150 09:47:23 0.011593 0.048615 BFGS: 1151 09:47:23 0.010954 0.047210 BFGS: 1152 09:47:23 0.010334 0.045808 BFGS: 1153 09:47:23 0.009732 0.044407 BFGS: 1154 09:47:23 0.009149 0.043008 BFGS: 1155 09:47:23 0.008584 0.041612 BFGS: 1156 09:47:23 0.008038 0.040217 BFGS: 1157 09:47:23 0.007509 0.038824 BFGS: 1158 09:47:23 0.007000 0.037434 BFGS: 1159 09:47:23 0.006508 0.036045 BFGS: 1160 09:47:23 0.006035 0.034658 BFGS: 1161 09:47:23 0.005579 0.033274 BFGS: 1162 09:47:23 0.005143 0.031891 BFGS: 1163 09:47:23 0.004724 0.030510 BFGS: 1164 09:47:24 0.004323 0.029132 BFGS: 1165 09:47:24 0.003941 0.027755 BFGS: 1166 09:47:24 0.003577 0.026381 BFGS: 1167 09:47:24 0.003231 0.025008 BFGS: 1168 09:47:24 0.002903 0.023638 BFGS: 1169 09:47:24 0.002592 0.022269 BFGS: 1170 09:47:24 0.002300 0.020902 BFGS: 1171 09:47:24 0.002026 0.019538 BFGS: 1172 09:47:24 0.001770 0.018175 BFGS: 1173 09:47:24 0.001532 0.016815 BFGS: 1174 09:47:24 0.001312 0.015457 BFGS: 1175 09:47:24 0.001110 0.014100 BFGS: 1176 09:47:24 0.000925 0.012746 BFGS: 1177 09:47:24 0.000759 0.011394 BFGS: 1178 09:47:24 0.000610 0.010044 BFGS: 1179 09:47:24 0.000479 0.008696 BFGS: 1180 09:47:24 0.000365 0.007350 BFGS: 1181 09:47:24 0.000270 0.006006 BFGS: 1182 09:47:24 0.000192 0.004847 BFGS: 1183 09:47:24 0.000131 0.004958 BFGS: 1184 09:47:24 0.000088 0.005270 BFGS: 1185 09:47:25 0.000062 0.005724 BFGS: 1186 09:47:25 0.000052 0.005740 BFGS: 1187 09:47:25 0.000042 0.005202 BFGS: 1188 09:47:25 0.000033 0.004596 BFGS: 1189 09:47:25 0.000025 0.003988 BFGS: 1190 09:47:25 0.000018 0.003377 BFGS: 1191 09:47:25 0.000012 0.002763 BFGS: 1192 09:47:25 0.000007 0.002146 BFGS: 1193 09:47:25 0.000004 0.001527 BFGS: 1194 09:47:25 0.000001 0.000904 BFGS: 1195 09:47:25 0.000000 0.000279 BFGS: 1196 09:47:25 0.000000 0.000000 Minimization converged after 1196 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 0.0 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'] basis = [[0.9478725 0.43855511 0.82363472] [0.5521275 0.56144489 0.32363472] [0.0521275 0.93855511 0.67636528] [0.4478725 0.06144489 0.17636528] [0.0521275 0.56144489 0.17636528] [0.4478725 0.43855511 0.67636528] [0.9478725 0.06144489 0.32363472] [0.5521275 0.93855511 0.82363472] [0.67501866 0.69355399 0.70989729] [0.82498134 0.30644601 0.20989729] [0.32498134 0.19355399 0.79010271] [0.17501866 0.80644601 0.29010271] [0.32498134 0.30644601 0.29010271] [0.17501866 0.69355399 0.79010271] [0.67501866 0.80644601 0.20989729] [0.82498134 0.19355399 0.70989729] [0.57771373 0.59347507 0.97127743] [0.92228627 0.40652493 0.47127743] [0.42228627 0.09347507 0.52872257] [0.07771373 0.90652493 0.02872257] [0.42228627 0.40652493 0.02872257] [0.07771373 0.59347507 0.52872257] [0.57771373 0.90652493 0.47127743] [0.92228627 0.09347507 0.97127743]] cellpar = Cell([[13.891731931362457, -9.264405093537624e-34, 0.0], [-1.616666643196877e-33, 26.493942072791242, 0.0], [0.0, 0.0, 17.88382413165622]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [0. 0. 0. 0. 0. 0.] energy per atom = 0.0 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0