element(s): ['C', 'O'] AFLOW prototype label: AB2_hR24_167_be_cf Parameter names: ['a', 'c/a', 'x2', 'x3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.452872', '1.238021', '0.090834503', '0.5013467', '0.9033208', '0.33384816', '0.40595566'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'O', 'O'] representative atom coordinates = [[0. 0. 0. ] [0.2513467 0. 0.25 ] [0. 0. 0.0908345 ] [0.35561259 0.14175255 0.54770821]] spacegroup = 167 cell = [[10.4529, 0, 0], [-5.22645, 9.0524769432184, 0], [0, 0, 12.9409]] ========================================= Step Time Energy fmax BFGS: 0 13:27:13 910.813159 381.6278 BFGS: 1 13:27:13 247.002071 191.4858 BFGS: 2 13:27:13 -24.058371 121.6661 BFGS: 3 13:27:13 -49.855614 116.5334 BFGS: 4 13:27:13 -175.826528 66.9948 BFGS: 5 13:27:13 -247.823171 36.8768 BFGS: 6 13:27:13 -289.178769 15.1884 BFGS: 7 13:27:13 -300.998798 5.3184 BFGS: 8 13:27:13 -303.585479 1.1988 BFGS: 9 13:27:13 -303.650466 1.1353 BFGS: 10 13:27:13 -303.843723 1.0346 BFGS: 11 13:27:13 -304.025907 0.9737 BFGS: 12 13:27:13 -304.205157 1.0226 BFGS: 13 13:27:13 -304.383924 1.0791 BFGS: 14 13:27:14 -304.563074 1.1329 BFGS: 15 13:27:14 -304.743210 1.1842 BFGS: 16 13:27:15 -304.924569 1.2332 BFGS: 17 13:27:15 -305.106951 1.2809 BFGS: 18 13:27:15 -305.292710 1.3249 BFGS: 19 13:27:16 -305.483765 1.3715 BFGS: 20 13:27:16 -305.681588 1.4833 BFGS: 21 13:27:16 -305.887205 1.5727 BFGS: 22 13:27:17 -306.101237 1.6408 BFGS: 23 13:27:17 -306.323964 1.6892 BFGS: 24 13:27:17 -306.555409 1.7195 BFGS: 25 13:27:17 -306.795408 1.7334 BFGS: 26 13:27:18 -307.043400 1.7325 BFGS: 27 13:27:18 -307.298409 1.7183 BFGS: 28 13:27:18 -307.560104 1.6925 BFGS: 29 13:27:19 -307.828178 1.6564 BFGS: 30 13:27:19 -308.102366 1.6113 BFGS: 31 13:27:19 -308.382465 1.5709 BFGS: 32 13:27:19 -308.668341 1.5732 BFGS: 33 13:27:20 -308.959939 1.5743 BFGS: 34 13:27:20 -309.257293 1.5746 BFGS: 35 13:27:20 -309.560524 1.5741 BFGS: 36 13:27:20 -309.869849 1.5732 BFGS: 37 13:27:20 -310.185581 1.5720 BFGS: 38 13:27:21 -310.508137 1.5708 BFGS: 39 13:27:21 -310.838038 1.5696 BFGS: 40 13:27:21 -311.175923 1.5687 BFGS: 41 13:27:21 -311.522553 1.5683 BFGS: 42 13:27:21 -311.878827 1.5684 BFGS: 43 13:27:22 -312.245804 1.5691 BFGS: 44 13:27:22 -312.624723 1.5708 BFGS: 45 13:27:22 -313.017040 1.5734 BFGS: 46 13:27:23 -313.424471 1.5771 BFGS: 47 13:27:23 -313.849047 1.5820 BFGS: 48 13:27:24 -314.293186 1.5884 BFGS: 49 13:27:24 -314.759910 1.6094 BFGS: 50 13:27:24 -315.256371 1.6188 BFGS: 51 13:27:24 -315.783399 1.6307 BFGS: 52 13:27:25 -316.346230 1.6452 BFGS: 53 13:27:25 -316.951355 1.6627 BFGS: 54 13:27:25 -317.606868 1.6837 BFGS: 55 13:27:26 -318.322916 1.7090 BFGS: 56 13:27:26 -319.112321 1.7435 BFGS: 57 13:27:26 -319.991782 1.8052 BFGS: 58 13:27:26 -320.980378 1.8648 BFGS: 59 13:27:26 -322.106023 1.9333 BFGS: 60 13:27:26 -323.403719 2.1612 BFGS: 61 13:27:26 -324.919560 2.4314 BFGS: 62 13:27:27 -326.715121 2.7542 BFGS: 63 13:27:27 -328.876590 3.1451 BFGS: 64 13:27:27 -331.516213 3.6182 BFGS: 65 13:27:27 -334.805037 4.1982 BFGS: 66 13:27:27 -338.998143 4.9212 BFGS: 67 13:27:27 -344.491371 5.8442 BFGS: 68 13:27:27 -351.905505 7.0285 BFGS: 69 13:27:28 -362.174390 8.5390 BFGS: 70 13:27:28 -376.443790 10.2307 BFGS: 71 13:27:28 -394.094870 10.8342 BFGS: 72 13:27:28 -407.941579 6.8139 BFGS: 73 13:27:28 -409.914576 5.8691 BFGS: 74 13:27:28 -411.281298 5.5173 BFGS: 75 13:27:28 -412.537533 5.1442 BFGS: 76 13:27:28 -413.690475 4.7516 BFGS: 77 13:27:29 -414.742305 4.3520 BFGS: 78 13:27:29 -415.698495 3.9503 BFGS: 79 13:27:29 -416.565047 3.5497 BFGS: 80 13:27:29 -417.348030 3.1891 BFGS: 81 13:27:29 -418.053703 3.0420 BFGS: 82 13:27:29 -418.688621 2.8989 BFGS: 83 13:27:29 -419.259662 2.7608 BFGS: 84 13:27:29 -419.773974 2.6289 BFGS: 85 13:27:29 -420.238870 2.5041 BFGS: 86 13:27:29 -420.661677 2.3872 BFGS: 87 13:27:29 -421.049567 2.2789 BFGS: 88 13:27:29 -421.409383 2.1797 BFGS: 89 13:27:29 -421.747467 2.0899 BFGS: 90 13:27:30 -422.069525 2.0098 BFGS: 91 13:27:30 -422.380534 1.9391 BFGS: 92 13:27:30 -422.684689 1.8776 BFGS: 93 13:27:30 -422.985396 1.8921 BFGS: 94 13:27:30 -423.285293 1.9285 BFGS: 95 13:27:30 -423.586250 1.9664 BFGS: 96 13:27:30 -423.889209 2.0062 BFGS: 97 13:27:30 -424.207452 2.0331 BFGS: 98 13:27:30 -424.545275 2.0609 BFGS: 99 13:27:30 -424.901518 2.0924 BFGS: 100 13:27:30 -425.271307 2.1275 BFGS: 101 13:27:30 -425.649075 2.1788 BFGS: 102 13:27:30 -426.031522 2.2151 BFGS: 103 13:27:31 -426.411629 2.2502 BFGS: 104 13:27:31 -426.787642 2.2814 BFGS: 105 13:27:31 -427.159816 2.3085 BFGS: 106 13:27:31 -427.529654 2.3326 BFGS: 107 13:27:31 -427.899421 2.3549 BFGS: 108 13:27:31 -428.269318 2.3746 BFGS: 109 13:27:31 -428.639899 2.3950 BFGS: 110 13:27:31 -429.011456 2.4147 BFGS: 111 13:27:31 -429.384290 2.4340 BFGS: 112 13:27:31 -429.760158 2.4529 BFGS: 113 13:27:31 -430.141408 2.4761 BFGS: 114 13:27:32 -430.519968 2.4910 BFGS: 115 13:27:32 -430.901858 2.5102 BFGS: 116 13:27:32 -431.284811 2.5274 BFGS: 117 13:27:32 -431.670156 2.5457 BFGS: 118 13:27:32 -432.057227 2.5632 BFGS: 119 13:27:32 -432.446552 2.5813 BFGS: 120 13:27:32 -432.837839 2.5989 BFGS: 121 13:27:32 -433.232034 2.6187 BFGS: 122 13:27:32 -433.633119 2.6410 BFGS: 123 13:27:32 -434.029038 2.6486 BFGS: 124 13:27:32 -434.436314 2.6806 BFGS: 125 13:27:32 -434.817249 2.6497 BFGS: 126 13:27:32 -435.206075 2.6285 BFGS: 127 13:27:33 -435.588749 2.5983 BFGS: 128 13:27:33 -436.011265 2.6389 BFGS: 129 13:27:33 -436.420738 2.6417 BFGS: 130 13:27:33 -436.853203 2.6879 BFGS: 131 13:27:33 -437.332625 2.9300 BFGS: 132 13:27:33 -437.754819 2.9175 BFGS: 133 13:27:33 -438.182801 2.9745 BFGS: 134 13:27:33 -438.610735 3.0378 BFGS: 135 13:27:33 -439.035260 3.1114 BFGS: 136 13:27:33 -439.453329 3.1979 BFGS: 137 13:27:33 -439.857622 3.3028 BFGS: 138 13:27:33 -440.233699 3.4329 BFGS: 139 13:27:34 -440.561889 3.5816 BFGS: 140 13:27:34 -440.999073 3.5021 BFGS: 141 13:27:34 -441.378707 3.5127 BFGS: 142 13:27:34 -441.758613 3.5197 BFGS: 143 13:27:34 -442.139174 3.5339 BFGS: 144 13:27:34 -442.520377 3.5926 BFGS: 145 13:27:34 -442.902522 3.6469 BFGS: 146 13:27:34 -443.285740 3.6978 BFGS: 147 13:27:34 -443.670091 3.7464 BFGS: 148 13:27:34 -444.055599 3.7932 BFGS: 149 13:27:34 -444.442265 3.8386 BFGS: 150 13:27:34 -444.830078 3.8829 BFGS: 151 13:27:35 -445.219016 3.9265 BFGS: 152 13:27:35 -445.609056 3.9694 BFGS: 153 13:27:35 -446.000168 4.0119 BFGS: 154 13:27:35 -446.392321 4.0542 BFGS: 155 13:27:35 -446.785486 4.0962 BFGS: 156 13:27:35 -447.179631 4.1381 BFGS: 157 13:27:35 -447.574725 4.1800 BFGS: 158 13:27:35 -447.970739 4.2218 BFGS: 159 13:27:35 -448.367642 4.2638 BFGS: 160 13:27:35 -448.765407 4.3059 BFGS: 161 13:27:35 -449.164006 4.3481 BFGS: 162 13:27:35 -449.563414 4.3904 BFGS: 163 13:27:35 -449.963605 4.4330 BFGS: 164 13:27:35 -450.364555 4.4758 BFGS: 165 13:27:36 -450.766243 4.5188 BFGS: 166 13:27:36 -451.168644 4.5621 BFGS: 167 13:27:36 -451.571740 4.6056 BFGS: 168 13:27:36 -451.975509 4.6494 BFGS: 169 13:27:36 -452.379931 4.6934 BFGS: 170 13:27:36 -452.784990 4.7377 BFGS: 171 13:27:36 -453.190666 4.7823 BFGS: 172 13:27:36 -453.596942 4.8272 BFGS: 173 13:27:36 -454.003802 4.8724 BFGS: 174 13:27:36 -454.411230 4.9178 BFGS: 175 13:27:36 -454.819211 4.9635 BFGS: 176 13:27:36 -455.227729 5.0095 BFGS: 177 13:27:36 -455.637554 5.0580 BFGS: 178 13:27:36 -456.049301 5.1043 BFGS: 179 13:27:37 -456.461271 5.1511 BFGS: 180 13:27:37 -456.873786 5.1981 BFGS: 181 13:27:37 -457.286806 5.2454 BFGS: 182 13:27:37 -457.700324 5.2929 BFGS: 183 13:27:37 -458.114331 5.3407 BFGS: 184 13:27:37 -458.528816 5.3888 BFGS: 185 13:27:37 -458.943767 5.4371 BFGS: 186 13:27:38 -459.359175 5.4856 BFGS: 187 13:27:38 -459.775028 5.5345 BFGS: 188 13:27:38 -460.191317 5.5835 BFGS: 189 13:27:38 -460.608030 5.6328 BFGS: 190 13:27:38 -461.025158 5.6823 BFGS: 191 13:27:38 -461.442690 5.7321 BFGS: 192 13:27:38 -461.861347 5.7892 BFGS: 193 13:27:38 -462.282194 5.8390 BFGS: 194 13:27:38 -462.703009 5.8944 BFGS: 195 13:27:38 -463.124605 5.9453 BFGS: 196 13:27:39 -463.547062 5.9961 BFGS: 197 13:27:39 -463.969880 6.0472 BFGS: 198 13:27:39 -464.393077 6.0985 BFGS: 199 13:27:39 -464.816636 6.1501 BFGS: 200 13:27:39 -465.240537 6.2018 BFGS: 201 13:27:39 -465.664759 6.2538 BFGS: 202 13:27:39 -466.089266 6.3060 BFGS: 203 13:27:39 -466.513994 6.3584 BFGS: 204 13:27:39 -466.940637 6.4103 BFGS: 205 13:27:39 -467.366970 6.4628 BFGS: 206 13:27:39 -467.794932 6.5150 BFGS: 207 13:27:39 -468.223521 6.5674 BFGS: 208 13:27:39 -468.653820 6.6196 BFGS: 209 13:27:40 -469.085511 6.6719 BFGS: 210 13:27:40 -469.519226 6.7239 BFGS: 211 13:27:40 -469.954982 6.7758 BFGS: 212 13:27:40 -470.393204 6.8275 BFGS: 213 13:27:40 -470.834063 6.8790 BFGS: 214 13:27:40 -471.277893 6.9301 BFGS: 215 13:27:40 -471.724929 6.9811 BFGS: 216 13:27:40 -472.175468 7.0317 BFGS: 217 13:27:40 -472.629766 7.0820 BFGS: 218 13:27:40 -473.088100 7.1320 BFGS: 219 13:27:40 -473.550731 7.1816 BFGS: 220 13:27:40 -474.017920 7.2309 BFGS: 221 13:27:40 -474.489920 7.2799 BFGS: 222 13:27:40 -474.966977 7.3285 BFGS: 223 13:27:41 -475.449331 7.3767 BFGS: 224 13:27:41 -475.937213 7.4246 BFGS: 225 13:27:41 -476.430843 7.4721 BFGS: 226 13:27:41 -476.930436 7.5193 BFGS: 227 13:27:41 -477.436193 7.5661 BFGS: 228 13:27:41 -477.948309 7.6125 BFGS: 229 13:27:41 -478.466965 7.6587 BFGS: 230 13:27:41 -478.992337 7.7044 BFGS: 231 13:27:41 -479.524586 7.7499 BFGS: 232 13:27:41 -480.063868 7.7951 BFGS: 233 13:27:41 -480.610325 7.8399 BFGS: 234 13:27:41 -481.164095 7.8845 BFGS: 235 13:27:41 -481.725302 7.9288 BFGS: 236 13:27:41 -482.294065 7.9728 BFGS: 237 13:27:42 -482.870493 8.0165 BFGS: 238 13:27:42 -483.454689 8.0600 BFGS: 239 13:27:42 -484.046748 8.1033 BFGS: 240 13:27:42 -484.646757 8.1463 BFGS: 241 13:27:42 -485.254799 8.1891 BFGS: 242 13:27:42 -485.870950 8.2318 BFGS: 243 13:27:42 -486.495279 8.2742 BFGS: 244 13:27:42 -487.127853 8.3165 BFGS: 245 13:27:42 -487.768732 8.3586 BFGS: 246 13:27:42 -488.417973 8.4006 BFGS: 247 13:27:42 -489.075880 8.4473 BFGS: 248 13:27:42 -489.742796 8.4889 BFGS: 249 13:27:42 -490.418054 8.5306 BFGS: 250 13:27:42 -491.101959 8.5720 BFGS: 251 13:27:43 -491.794397 8.6135 BFGS: 252 13:27:43 -492.495501 8.6548 BFGS: 253 13:27:43 -493.205252 8.6961 BFGS: 254 13:27:43 -493.924020 8.7481 BFGS: 255 13:27:43 -494.652875 8.7886 BFGS: 256 13:27:43 -495.389956 8.8402 BFGS: 257 13:27:43 -496.137373 8.8808 BFGS: 258 13:27:43 -496.893128 8.9223 BFGS: 259 13:27:43 -497.658037 8.9633 BFGS: 260 13:27:43 -498.431726 9.0146 BFGS: 261 13:27:43 -499.215082 9.0567 BFGS: 262 13:27:43 -500.008165 9.0971 BFGS: 263 13:27:43 -500.810105 9.1420 BFGS: 264 13:27:44 -501.622266 9.1819 BFGS: 265 13:27:44 -502.442592 9.2238 BFGS: 266 13:27:44 -503.272452 9.2646 BFGS: 267 13:27:44 -504.111042 9.3063 BFGS: 268 13:27:44 -504.958942 9.3475 BFGS: 269 13:27:44 -505.815843 9.3893 BFGS: 270 13:27:44 -506.682216 9.4310 BFGS: 271 13:27:44 -507.558449 9.4734 BFGS: 272 13:27:44 -508.444202 9.5150 BFGS: 273 13:27:44 -509.339078 9.5574 BFGS: 274 13:27:44 -510.243391 9.5995 BFGS: 275 13:27:44 -511.156998 9.6421 BFGS: 276 13:27:44 -512.080054 9.6846 BFGS: 277 13:27:44 -513.012522 9.7274 BFGS: 278 13:27:45 -513.954491 9.7702 BFGS: 279 13:27:45 -514.905972 9.8134 BFGS: 280 13:27:45 -515.867029 9.8566 BFGS: 281 13:27:45 -516.837693 9.9001 BFGS: 282 13:27:45 -517.818017 9.9438 BFGS: 283 13:27:45 -518.808247 9.9955 BFGS: 284 13:27:45 -519.808643 10.0400 BFGS: 285 13:27:45 -520.818930 10.0840 BFGS: 286 13:27:45 -521.839002 10.1288 BFGS: 287 13:27:45 -522.869016 10.1734 BFGS: 288 13:27:45 -523.909679 10.2276 BFGS: 289 13:27:45 -524.961333 10.2842 BFGS: 290 13:27:46 -526.025056 10.3315 BFGS: 291 13:27:46 -527.099016 10.3763 BFGS: 292 13:27:46 -528.183968 10.4323 BFGS: 293 13:27:46 -529.279344 10.4838 BFGS: 294 13:27:46 -530.386078 10.5312 BFGS: 295 13:27:46 -531.503187 10.5779 BFGS: 296 13:27:46 -532.630794 10.6256 BFGS: 297 13:27:46 -533.768908 10.6731 BFGS: 298 13:27:46 -534.917660 10.7213 BFGS: 299 13:27:46 -536.077071 10.7696 BFGS: 300 13:27:46 -537.247266 10.8184 BFGS: 301 13:27:47 -538.428857 10.8771 BFGS: 302 13:27:47 -539.621425 10.9373 BFGS: 303 13:27:47 -540.825234 10.9982 BFGS: 304 13:27:47 -542.040470 11.0468 BFGS: 305 13:27:47 -543.267288 11.0984 BFGS: 306 13:27:47 -544.505018 11.1483 BFGS: 307 13:27:47 -545.754407 11.2003 BFGS: 308 13:27:47 -547.014998 11.2513 BFGS: 309 13:27:47 -548.287368 11.3039 BFGS: 310 13:27:47 -549.571214 11.3560 BFGS: 311 13:27:47 -550.866993 11.4093 BFGS: 312 13:27:47 -552.174520 11.4625 BFGS: 313 13:27:47 -553.494165 11.5166 BFGS: 314 13:27:47 -554.825830 11.5708 BFGS: 315 13:27:47 -556.169828 11.6258 BFGS: 316 13:27:47 -557.526279 11.6810 BFGS: 317 13:27:48 -558.895701 11.7370 BFGS: 318 13:27:48 -560.277832 11.8037 BFGS: 319 13:27:48 -561.672771 11.8601 BFGS: 320 13:27:48 -563.081041 11.9181 BFGS: 321 13:27:48 -564.502520 11.9797 BFGS: 322 13:27:48 -565.938699 12.0380 BFGS: 323 13:27:48 -567.388630 12.0976 BFGS: 324 13:27:48 -568.851978 12.1572 BFGS: 325 13:27:48 -570.329395 12.2180 BFGS: 326 13:27:48 -571.820684 12.2789 BFGS: 327 13:27:48 -573.326419 12.3410 BFGS: 328 13:27:48 -574.846518 12.4033 BFGS: 329 13:27:48 -576.381502 12.4666 BFGS: 330 13:27:48 -577.931386 12.5304 BFGS: 331 13:27:48 -579.496668 12.5952 BFGS: 332 13:27:48 -581.077448 12.6605 BFGS: 333 13:27:48 -582.674219 12.7268 BFGS: 334 13:27:49 -584.287166 12.7937 BFGS: 335 13:27:49 -585.916797 12.8617 BFGS: 336 13:27:49 -587.563926 12.9372 BFGS: 337 13:27:49 -589.229493 13.0068 BFGS: 338 13:27:49 -590.913085 13.0776 BFGS: 339 13:27:49 -592.615012 13.1491 BFGS: 340 13:27:49 -594.336939 13.2287 BFGS: 341 13:27:49 -596.077713 13.3013 BFGS: 342 13:27:49 -597.840024 13.3772 BFGS: 343 13:27:49 -599.622172 13.4523 BFGS: 344 13:27:49 -601.427259 13.5306 BFGS: 345 13:27:49 -603.254078 13.6084 BFGS: 346 13:27:49 -605.090077 13.7030 BFGS: 347 13:27:49 -606.948533 13.7808 BFGS: 348 13:27:49 -608.803022 13.8646 BFGS: 349 13:27:49 -610.682411 13.9445 BFGS: 350 13:27:49 -612.560226 14.0300 BFGS: 351 13:27:50 -614.463189 14.1122 BFGS: 352 13:27:50 -616.366894 14.1997 BFGS: 353 13:27:50 -618.297658 14.2935 BFGS: 354 13:27:50 -620.235464 14.3839 BFGS: 355 13:27:50 -622.202923 14.4715 BFGS: 356 13:27:50 -624.177446 14.5649 BFGS: 357 13:27:50 -626.186852 14.6593 BFGS: 358 13:27:50 -628.209802 14.7570 BFGS: 359 13:27:50 -630.279199 14.8561 BFGS: 360 13:27:50 -632.364554 14.9603 BFGS: 361 13:27:50 -634.509972 15.0596 BFGS: 362 13:27:50 -636.684417 15.1723 BFGS: 363 13:27:50 -638.941386 15.2798 BFGS: 364 13:27:50 -641.255947 15.3962 BFGS: 365 13:27:50 -643.677489 15.5130 BFGS: 366 13:27:50 -646.189793 15.6397 BFGS: 367 13:27:51 -648.850647 15.7685 BFGS: 368 13:27:51 -651.649043 15.9075 BFGS: 369 13:27:51 -654.647928 16.0502 BFGS: 370 13:27:51 -657.846119 16.1990 BFGS: 371 13:27:51 -661.307750 16.3556 BFGS: 372 13:27:51 -665.046593 16.5191 BFGS: 373 13:27:51 -669.125468 16.6850 BFGS: 374 13:27:51 -673.581038 16.8522 BFGS: 375 13:27:51 -678.478866 17.0147 BFGS: 376 13:27:51 -683.877663 17.1655 BFGS: 377 13:27:51 -689.847383 17.2918 BFGS: 378 13:27:51 -696.444355 17.3729 BFGS: 379 13:27:51 -703.677988 17.3734 BFGS: 380 13:27:51 -711.339978 17.2431 BFGS: 381 13:27:51 -717.928077 17.0059 BFGS: 382 13:27:51 -722.373515 16.8231 BFGS: 383 13:27:51 -725.492816 16.7230 BFGS: 384 13:27:52 -728.042051 16.6719 BFGS: 385 13:27:52 -730.335805 16.6545 BFGS: 386 13:27:52 -732.510894 16.6620 BFGS: 387 13:27:52 -734.631268 16.6732 BFGS: 388 13:27:52 -736.730893 16.6833 BFGS: 389 13:27:52 -738.820643 16.6947 BFGS: 390 13:27:52 -740.906140 16.7061 BFGS: 391 13:27:52 -742.989026 16.7172 BFGS: 392 13:27:52 -745.070516 16.7292 BFGS: 393 13:27:52 -747.149402 16.7381 BFGS: 394 13:27:52 -749.220794 16.7460 BFGS: 395 13:27:52 -751.283158 16.7516 BFGS: 396 13:27:52 -753.333969 16.7563 BFGS: 397 13:27:52 -755.371561 16.7585 BFGS: 398 13:27:52 -757.393311 16.7597 BFGS: 399 13:27:53 -759.397629 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-1557.287203 19.4839 BFGS: 702 13:28:18 -1559.709331 19.8249 BFGS: 703 13:28:18 -1562.151674 20.1518 BFGS: 704 13:28:18 -1564.616846 20.4813 BFGS: 705 13:28:18 -1567.105869 20.7896 BFGS: 706 13:28:18 -1569.620496 21.1045 BFGS: 707 13:28:18 -1572.162629 21.3925 BFGS: 708 13:28:19 -1574.726444 21.6937 BFGS: 709 13:28:19 -1577.287104 21.9573 BFGS: 710 13:28:19 -1579.847274 22.2421 BFGS: 711 13:28:19 -1582.398293 22.4886 BFGS: 712 13:28:19 -1584.944412 22.7630 BFGS: 713 13:28:19 -1587.481736 22.9560 BFGS: 714 13:28:19 -1590.009424 23.2281 BFGS: 715 13:28:19 -1592.520992 23.4123 BFGS: 716 13:28:19 -1595.018522 23.6875 BFGS: 717 13:28:20 -1597.497591 23.8697 BFGS: 718 13:28:20 -1599.964251 24.1389 BFGS: 719 13:28:20 -1602.417134 24.3072 BFGS: 720 13:28:20 -1604.858630 24.5732 BFGS: 721 13:28:20 -1607.290050 24.7531 BFGS: 722 13:28:20 -1609.726678 25.0108 BFGS: 723 13:28:20 -1612.158070 25.1964 BFGS: 724 13:28:20 -1614.600970 25.4599 BFGS: 725 13:28:21 -1617.053080 25.6431 BFGS: 726 13:28:21 -1619.523460 25.8982 BFGS: 727 13:28:21 -1622.008740 26.0859 BFGS: 728 13:28:21 -1624.515583 26.3220 BFGS: 729 13:28:21 -1627.037129 26.5188 BFGS: 730 13:28:21 -1629.578700 26.7631 BFGS: 731 13:28:21 -1632.134508 26.9629 BFGS: 732 13:28:21 -1634.705603 27.2070 BFGS: 733 13:28:21 -1637.285254 27.4135 BFGS: 734 13:28:22 -1639.873501 27.6594 BFGS: 735 13:28:22 -1642.465376 27.8619 BFGS: 736 13:28:22 -1645.057647 28.1015 BFGS: 737 13:28:22 -1647.653272 28.3065 BFGS: 738 13:28:22 -1650.256633 28.5297 BFGS: 739 13:28:22 -1652.875490 28.7201 BFGS: 740 13:28:22 -1655.523271 28.9057 BFGS: 741 13:28:22 -1658.214457 29.0350 BFGS: 742 13:28:22 -1660.971662 29.1317 BFGS: 743 13:28:23 -1663.792043 29.1355 BFGS: 744 13:28:23 -1666.441036 29.0404 BFGS: 745 13:28:23 -1668.963171 28.8392 BFGS: 746 13:28:23 -1671.385700 28.5051 BFGS: 747 13:28:23 -1673.750873 28.0196 BFGS: 748 13:28:23 -1676.095816 27.3680 BFGS: 749 13:28:23 -1678.458322 26.4952 BFGS: 750 13:28:23 -1680.879129 25.3196 BFGS: 751 13:28:24 -1683.386655 23.8539 BFGS: 752 13:28:24 -1686.048613 21.9690 BFGS: 753 13:28:24 -1688.945121 19.4385 BFGS: 754 13:28:24 -1691.063057 17.1642 BFGS: 755 13:28:24 -1692.569568 15.2522 BFGS: 756 13:28:24 -1693.735751 13.5238 BFGS: 757 13:28:24 -1694.674734 11.9157 BFGS: 758 13:28:24 -1695.444800 10.3953 BFGS: 759 13:28:25 -1696.075629 8.9280 BFGS: 760 13:28:25 -1696.575847 7.5017 BFGS: 761 13:28:25 -1696.944333 6.0966 BFGS: 762 13:28:25 -1697.172449 4.7374 BFGS: 763 13:28:25 -1697.247557 3.8191 BFGS: 764 13:28:25 -1697.268949 3.7097 BFGS: 765 13:28:25 -1697.326925 3.7357 BFGS: 766 13:28:25 -1697.378784 3.9273 BFGS: 767 13:28:25 -1697.511430 4.6107 BFGS: 768 13:28:26 -1697.710080 5.3690 BFGS: 769 13:28:26 -1697.949073 5.9648 BFGS: 770 13:28:26 -1698.216215 6.4760 BFGS: 771 13:28:26 -1698.495287 7.0253 BFGS: 772 13:28:26 -1698.837383 7.5822 BFGS: 773 13:28:26 -1699.267904 8.1141 BFGS: 774 13:28:26 -1699.807591 8.6454 BFGS: 775 13:28:26 -1700.462921 9.1857 BFGS: 776 13:28:27 -1701.241758 9.7335 BFGS: 777 13:28:27 -1702.153699 10.2928 BFGS: 778 13:28:27 -1703.204157 10.8627 BFGS: 779 13:28:27 -1704.394608 11.4154 BFGS: 780 13:28:27 -1705.732051 12.0008 BFGS: 781 13:28:27 -1707.206101 12.5993 BFGS: 782 13:28:27 -1708.791701 13.1850 BFGS: 783 13:28:27 -1710.479752 13.7615 BFGS: 784 13:28:27 -1712.254083 14.3289 BFGS: 785 13:28:28 -1714.079569 14.8716 BFGS: 786 13:28:28 -1715.945325 15.4014 BFGS: 787 13:28:28 -1717.800924 15.9418 BFGS: 788 13:28:28 -1719.597523 16.4607 BFGS: 789 13:28:28 -1721.299774 16.9171 BFGS: 790 13:28:28 -1722.876991 17.2815 BFGS: 791 13:28:28 -1724.296014 17.5272 BFGS: 792 13:28:28 -1725.523361 17.6524 BFGS: 793 13:28:29 -1726.539789 17.6063 BFGS: 794 13:28:29 -1727.375771 17.4497 BFGS: 795 13:28:29 -1728.091132 17.1712 BFGS: 796 13:28:29 -1728.752545 16.7848 BFGS: 797 13:28:29 -1729.422708 16.3204 BFGS: 798 13:28:29 -1730.145356 15.7769 BFGS: 799 13:28:29 -1730.961471 15.1542 BFGS: 800 13:28:29 -1731.912889 14.4519 BFGS: 801 13:28:29 -1733.043686 13.6702 BFGS: 802 13:28:30 -1734.400517 12.8104 BFGS: 803 13:28:30 -1736.032041 11.8758 BFGS: 804 13:28:30 -1737.987729 10.8956 BFGS: 805 13:28:30 -1740.292037 10.0277 BFGS: 806 13:28:30 -1743.029061 9.9469 BFGS: 807 13:28:30 -1746.177637 9.6678 BFGS: 808 13:28:30 -1749.671001 9.1083 BFGS: 809 13:28:30 -1752.227576 8.4172 BFGS: 810 13:28:30 -1754.036766 7.6710 BFGS: 811 13:28:31 -1755.342826 6.9082 BFGS: 812 13:28:31 -1756.301582 6.1637 BFGS: 813 13:28:31 -1757.027585 5.5780 BFGS: 814 13:28:31 -1757.596527 6.0509 BFGS: 815 13:28:31 -1758.078830 6.6510 BFGS: 816 13:28:31 -1758.506073 7.3660 BFGS: 817 13:28:31 -1758.896826 8.1767 BFGS: 818 13:28:31 -1759.268439 9.0533 BFGS: 819 13:28:32 -1759.624534 9.9759 BFGS: 820 13:28:32 -1759.968272 10.9179 BFGS: 821 13:28:32 -1760.302595 11.8524 BFGS: 822 13:28:32 -1760.631929 12.7561 BFGS: 823 13:28:32 -1760.962067 13.6127 BFGS: 824 13:28:32 -1761.299521 14.4018 BFGS: 825 13:28:32 -1761.646579 15.1509 BFGS: 826 13:28:32 -1762.001149 15.8577 BFGS: 827 13:28:32 -1762.374372 16.5113 BFGS: 828 13:28:33 -1762.762127 17.1221 BFGS: 829 13:28:33 -1763.160579 17.6973 BFGS: 830 13:28:33 -1763.555910 18.2428 BFGS: 831 13:28:33 -1763.953759 18.8105 BFGS: 832 13:28:33 -1764.383986 19.3741 BFGS: 833 13:28:33 -1764.875485 19.8837 BFGS: 834 13:28:33 -1765.441458 20.3535 BFGS: 835 13:28:33 -1766.104249 20.7794 BFGS: 836 13:28:34 -1766.874822 21.1651 BFGS: 837 13:28:34 -1767.703292 21.4851 BFGS: 838 13:28:34 -1768.597112 21.7558 BFGS: 839 13:28:34 -1769.562403 21.9906 BFGS: 840 13:28:34 -1770.605315 22.1985 BFGS: 841 13:28:34 -1771.731706 22.3884 BFGS: 842 13:28:35 -1772.942773 22.5623 BFGS: 843 13:28:35 -1774.242452 22.7228 BFGS: 844 13:28:35 -1775.634137 22.8890 BFGS: 845 13:28:35 -1777.122553 23.0293 BFGS: 846 13:28:35 -1778.702160 23.1573 BFGS: 847 13:28:36 -1780.380261 23.2773 BFGS: 848 13:28:36 -1782.153637 23.3893 BFGS: 849 13:28:36 -1784.012082 23.4860 BFGS: 850 13:28:36 -1785.956819 23.5693 BFGS: 851 13:28:37 -1787.986298 23.6399 BFGS: 852 13:28:37 -1790.099014 23.6849 BFGS: 853 13:28:37 -1792.299301 23.7338 BFGS: 854 13:28:37 -1794.575457 23.7609 BFGS: 855 13:28:37 -1796.935957 23.7972 BFGS: 856 13:28:37 -1799.363941 23.8046 BFGS: 857 13:28:38 -1801.869937 23.8022 BFGS: 858 13:28:38 -1804.453815 23.8006 BFGS: 859 13:28:38 -1807.105266 23.7763 BFGS: 860 13:28:38 -1809.841639 23.7442 BFGS: 861 13:28:38 -1812.655539 23.7017 BFGS: 862 13:28:38 -1815.559406 23.6587 BFGS: 863 13:28:39 -1818.552088 23.6274 BFGS: 864 13:28:39 -1821.611188 23.5696 BFGS: 865 13:28:39 -1824.764849 23.5066 BFGS: 866 13:28:39 -1828.010287 23.4425 BFGS: 867 13:28:40 -1831.346058 23.3726 BFGS: 868 13:28:40 -1834.769267 23.2978 BFGS: 869 13:28:40 -1838.287105 23.2090 BFGS: 870 13:28:40 -1841.914791 23.1296 BFGS: 871 13:28:40 -1845.630114 23.0292 BFGS: 872 13:28:40 -1849.449044 22.9504 BFGS: 873 13:28:41 -1853.346421 22.8490 BFGS: 874 13:28:41 -1857.309128 22.7377 BFGS: 875 13:28:41 -1861.323614 22.6326 BFGS: 876 13:28:41 -1865.415376 22.5193 BFGS: 877 13:28:41 -1869.571943 22.3991 BFGS: 878 13:28:42 -1873.801835 22.2721 BFGS: 879 13:28:42 -1878.101267 22.1385 BFGS: 880 13:28:42 -1882.476329 21.9977 BFGS: 881 13:28:42 -1886.925114 21.8497 BFGS: 882 13:28:42 -1891.451948 21.6941 BFGS: 883 13:28:42 -1896.055670 21.5307 BFGS: 884 13:28:43 -1900.739221 21.3592 BFGS: 885 13:28:43 -1905.501643 21.1794 BFGS: 886 13:28:43 -1910.345292 20.9780 BFGS: 887 13:28:43 -1915.266110 20.7819 BFGS: 888 13:28:43 -1920.269251 20.5733 BFGS: 889 13:28:43 -1925.345043 20.3609 BFGS: 890 13:28:43 -1930.508429 20.1587 BFGS: 891 13:28:44 -1935.758630 19.9208 BFGS: 892 13:28:44 -1941.067992 20.0622 BFGS: 893 13:28:44 -1946.456746 20.2935 BFGS: 894 13:28:44 -1951.909074 20.4965 BFGS: 895 13:28:44 -1957.431743 20.7115 BFGS: 896 13:28:44 -1963.001643 20.8817 BFGS: 897 13:28:44 -1968.644757 21.0413 BFGS: 898 13:28:45 -1974.326459 21.1895 BFGS: 899 13:28:45 -1980.062416 21.3227 BFGS: 900 13:28:45 -1985.828042 21.4099 BFGS: 901 13:28:45 -1991.623766 21.4710 BFGS: 902 13:28:45 -1997.444843 21.5029 BFGS: 903 13:28:45 -2003.280147 21.4787 BFGS: 904 13:28:45 -2009.187194 21.4787 BFGS: 905 13:28:46 -2015.026331 21.4081 BFGS: 906 13:28:46 -2020.812030 21.3268 BFGS: 907 13:28:46 -2026.456138 21.2038 BFGS: 908 13:28:46 -2031.759212 21.0829 BFGS: 909 13:28:46 -2036.886493 20.9311 BFGS: 910 13:28:46 -2041.684022 20.7886 BFGS: 911 13:28:47 -2046.312269 20.6222 BFGS: 912 13:28:47 -2050.644979 20.4844 BFGS: 913 13:28:47 -2054.843692 20.3086 BFGS: 914 13:28:47 -2058.772935 20.1529 BFGS: 915 13:28:47 -2062.593629 19.9768 BFGS: 916 13:28:47 -2066.186557 19.8205 BFGS: 917 13:28:48 -2069.699655 19.7115 BFGS: 918 13:28:48 -2073.069372 19.5508 BFGS: 919 13:28:48 -2076.345017 19.3664 BFGS: 920 13:28:48 -2079.468015 19.1963 BFGS: 921 13:28:49 -2082.520103 19.0341 BFGS: 922 13:28:49 -2085.452591 18.8646 BFGS: 923 13:28:49 -2088.328396 18.6858 BFGS: 924 13:28:49 -2091.100221 18.5162 BFGS: 925 13:28:49 -2093.838010 18.3319 BFGS: 926 13:28:49 -2096.479234 18.1584 BFGS: 927 13:28:49 -2099.103807 17.9659 BFGS: 928 13:28:50 -2101.633420 17.7870 BFGS: 929 13:28:50 -2104.163528 17.5838 BFGS: 930 13:28:50 -2106.594568 17.3988 BFGS: 931 13:28:50 -2109.044040 17.1825 BFGS: 932 13:28:50 -2111.385923 16.9909 BFGS: 933 13:28:50 -2113.763435 16.7600 BFGS: 934 13:28:50 -2116.024468 16.5606 BFGS: 935 13:28:51 -2118.332590 16.3156 BFGS: 936 13:28:51 -2120.521530 16.1058 BFGS: 937 13:28:51 -2122.758076 15.8485 BFGS: 938 13:28:51 -2124.882260 15.6256 BFGS: 939 13:28:51 -2127.044798 15.3719 BFGS: 940 13:28:51 -2129.117316 15.1218 BFGS: 941 13:28:51 -2131.188146 14.8567 BFGS: 942 13:28:52 -2133.196184 14.6128 BFGS: 943 13:28:52 -2135.206506 14.3271 BFGS: 944 13:28:52 -2137.149546 14.0558 BFGS: 945 13:28:52 -2139.089708 13.7656 BFGS: 946 13:28:52 -2140.962109 13.4943 BFGS: 947 13:28:52 -2142.831303 13.1830 BFGS: 948 13:28:52 -2144.632719 12.9029 BFGS: 949 13:28:53 -2146.427346 12.5774 BFGS: 950 13:28:53 -2148.151274 12.2715 BFGS: 951 13:28:53 -2149.868984 11.9556 BFGS: 952 13:28:53 -2151.515576 11.6530 BFGS: 953 13:28:53 -2153.159677 11.3075 BFGS: 954 13:28:53 -2154.716570 10.9891 BFGS: 955 13:28:53 -2156.283977 10.6338 BFGS: 956 13:28:54 -2157.741230 10.3217 BFGS: 957 13:28:54 -2159.236225 9.9245 BFGS: 958 13:28:54 -2160.597252 9.6329 BFGS: 959 13:28:54 -2162.009814 9.2156 BFGS: 960 13:28:54 -2163.282780 8.9023 BFGS: 961 13:28:54 -2164.589090 8.4912 BFGS: 962 13:28:54 -2165.781553 8.1616 BFGS: 963 13:28:55 -2166.978854 7.7614 BFGS: 964 13:28:55 -2168.087102 7.4168 BFGS: 965 13:28:55 -2169.179886 7.0232 BFGS: 966 13:28:55 -2170.198286 6.6687 BFGS: 967 13:28:55 -2171.189804 6.2779 BFGS: 968 13:28:55 -2172.114549 5.9179 BFGS: 969 13:28:56 -2173.006803 5.6415 BFGS: 970 13:28:56 -2173.837834 5.5184 BFGS: 971 13:28:56 -2174.632316 5.3713 BFGS: 972 13:28:56 -2175.364257 5.2398 BFGS: 973 13:28:56 -2176.064050 5.1028 BFGS: 974 13:28:56 -2176.700400 4.9691 BFGS: 975 13:28:56 -2177.300291 4.8146 BFGS: 976 13:28:57 -2177.838499 4.6831 BFGS: 977 13:28:57 -2178.341984 4.5209 BFGS: 978 13:28:57 -2178.782054 4.5051 BFGS: 979 13:28:57 -2179.190770 4.6014 BFGS: 980 13:28:57 -2179.533544 4.7076 BFGS: 981 13:28:58 -2179.848970 4.7784 BFGS: 982 13:28:58 -2180.097435 4.8827 BFGS: 983 13:28:58 -2180.317920 4.9714 BFGS: 984 13:28:58 -2180.478479 5.0711 BFGS: 985 13:28:58 -2180.604157 5.1563 BFGS: 986 13:28:58 -2180.678102 5.2520 BFGS: 987 13:28:58 -2180.713341 5.3363 BFGS: 988 13:28:59 -2180.717988 5.3718 BFGS: 989 13:28:59 -2180.719705 5.3961 BFGS: 990 13:28:59 -2180.720451 5.4030 BFGS: 991 13:28:59 -2180.721633 5.4132 BFGS: 992 13:28:59 -2180.721768 5.4079 BFGS: 993 13:29:00 -2180.722077 5.3863 BFGS: 994 13:29:00 -2180.722275 5.3672 BFGS: 995 13:29:00 -2180.722428 5.3512 BFGS: 996 13:29:00 -2180.722516 5.3463 BFGS: 997 13:29:00 -2180.722672 5.3429 BFGS: 998 13:29:01 -2180.723042 5.3393 BFGS: 999 13:29:01 -2180.724015 5.3332 BFGS: 1000 13:29:01 -2180.726544 5.3212 BFGS: 1001 13:29:01 -2180.733161 5.2947 BFGS: 1002 13:29:02 -2180.750337 5.2328 BFGS: 1003 13:29:02 -2180.794961 5.0863 BFGS: 1004 13:29:02 -2180.904914 4.7050 BFGS: 1005 13:29:02 -2181.135189 3.9453 BFGS: 1006 13:29:02 -2181.370608 3.2875 BFGS: 1007 13:29:03 -2181.581050 3.0560 BFGS: 1008 13:29:03 -2181.775290 2.8215 BFGS: 1009 13:29:03 -2181.952016 2.5148 BFGS: 1010 13:29:03 -2182.105910 2.1820 BFGS: 1011 13:29:03 -2182.239050 1.8473 BFGS: 1012 13:29:03 -2182.348061 1.4391 BFGS: 1013 13:29:04 -2182.429664 1.0254 BFGS: 1014 13:29:04 -2182.483144 0.6018 BFGS: 1015 13:29:04 -2182.507917 0.1835 BFGS: 1016 13:29:04 -2182.509840 0.0142 BFGS: 1017 13:29:04 -2182.509849 0.0057 BFGS: 1018 13:29:04 -2182.509852 0.0010 BFGS: 1019 13:29:05 -2182.509852 0.0005 BFGS: 1020 13:29:05 -2182.509852 0.0000 BFGS: 1021 13:29:05 -2182.509852 0.0000 BFGS: 1022 13:29:05 -2182.509852 0.0000 BFGS: 1023 13:29:05 -2182.509852 0.0000 BFGS: 1024 13:29:05 -2182.509852 0.0000 BFGS: 1025 13:29:06 -2182.509852 0.0000 Minimization converged after 1025 steps. Maximum force component: 1.945873601002981e-09 eV/Angstrom Maximum stress component: 1.2643861265046452e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', '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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.00000000e+00 1.98609960e-32 1.30802107e-33] [1.00000000e+00 1.00000000e+00 5.00000000e-01] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 3.33333333e-01 8.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 6.66666667e-01 1.66666667e-01] [1.86926207e-01 0.00000000e+00 2.50000000e-01] [1.00000000e+00 1.86926207e-01 2.50000000e-01] [8.13073793e-01 8.13073793e-01 2.50000000e-01] [8.53592874e-01 3.33333333e-01 5.83333333e-01] [6.66666667e-01 5.20259540e-01 5.83333333e-01] [4.79740460e-01 1.46407126e-01 5.83333333e-01] [5.20259540e-01 6.66666667e-01 9.16666667e-01] [3.33333333e-01 8.53592874e-01 9.16666667e-01] [1.46407126e-01 4.79740460e-01 9.16666667e-01] [8.13073793e-01 1.00000000e+00 7.50000000e-01] [1.00000000e+00 8.13073793e-01 7.50000000e-01] [1.86926207e-01 1.86926207e-01 7.50000000e-01] [4.79740460e-01 3.33333333e-01 8.33333333e-02] [6.66666667e-01 1.46407126e-01 8.33333333e-02] [8.53592874e-01 5.20259540e-01 8.33333333e-02] [1.46407126e-01 6.66666667e-01 4.16666667e-01] [3.33333333e-01 4.79740460e-01 4.16666667e-01] [5.20259540e-01 8.53592874e-01 4.16666667e-01] [0.00000000e+00 0.00000000e+00 1.35725635e-01] [1.00000000e+00 1.00000000e+00 3.64274365e-01] [6.66666667e-01 3.33333333e-01 4.69058968e-01] [6.66666667e-01 3.33333333e-01 6.97607699e-01] [3.33333333e-01 6.66666667e-01 8.02392301e-01] [3.33333333e-01 6.66666667e-01 3.09410320e-02] [1.00000000e+00 1.00000000e+00 8.64274365e-01] [1.07267724e-17 0.00000000e+00 6.35725635e-01] [6.66666667e-01 3.33333333e-01 1.97607699e-01] [6.66666667e-01 3.33333333e-01 9.69058968e-01] [3.33333333e-01 6.66666667e-01 5.30941032e-01] [3.33333333e-01 6.66666667e-01 3.02392301e-01] [2.09428689e-01 8.82714494e-01 6.46291300e-01] [1.17285506e-01 3.26714195e-01 6.46291300e-01] [6.73285805e-01 7.90571311e-01 6.46291300e-01] [8.82714494e-01 2.09428689e-01 8.53708700e-01] [3.26714195e-01 1.17285506e-01 8.53708700e-01] [7.90571311e-01 6.73285805e-01 8.53708700e-01] [8.76095356e-01 2.16047827e-01 9.79624634e-01] [7.83952173e-01 6.60047529e-01 9.79624634e-01] [3.39952471e-01 1.23904644e-01 9.79624634e-01] [5.49381161e-01 5.42762022e-01 1.87042033e-01] [9.93380862e-01 4.50618839e-01 1.87042033e-01] [4.57237978e-01 6.61913808e-03 1.87042033e-01] [5.42762022e-01 5.49381161e-01 3.12957967e-01] [4.50618839e-01 9.93380862e-01 3.12957967e-01] [6.61913808e-03 4.57237978e-01 3.12957967e-01] [2.16047827e-01 8.76095356e-01 5.20375366e-01] [6.60047529e-01 7.83952173e-01 5.20375366e-01] [1.23904644e-01 3.39952471e-01 5.20375366e-01] [7.90571311e-01 1.17285506e-01 3.53708700e-01] [8.82714494e-01 6.73285805e-01 3.53708700e-01] [3.26714195e-01 2.09428689e-01 3.53708700e-01] [1.17285506e-01 7.90571311e-01 1.46291300e-01] [6.73285805e-01 8.82714494e-01 1.46291300e-01] [2.09428689e-01 3.26714195e-01 1.46291300e-01] [4.57237978e-01 4.50618839e-01 6.87042033e-01] [5.49381161e-01 6.61913808e-03 6.87042033e-01] [9.93380862e-01 5.42762022e-01 6.87042033e-01] [7.83952173e-01 1.23904644e-01 4.79624634e-01] [3.39952471e-01 2.16047827e-01 4.79624634e-01] [8.76095356e-01 6.60047529e-01 4.79624634e-01] [1.23904644e-01 7.83952173e-01 2.03753663e-02] [2.16047827e-01 3.39952471e-01 2.03753663e-02] [6.60047529e-01 8.76095356e-01 2.03753663e-02] [4.50618839e-01 4.57237978e-01 8.12957967e-01] [6.61913808e-03 5.49381161e-01 8.12957967e-01] [5.42762022e-01 9.93380862e-01 8.12957967e-01]] cellpar = Cell([[4.4670014798341, 1.2574322250683214e-16, -2.3877501297364823e-16], [-2.23350073991705, 3.868536760278803, 4.618176933535982e-16], [3.4829070741435377e-16, 2.702564170953002e-15, 10.125615475169692]]) forces = [[-2.00467503e-28 5.49990228e-44 2.27205751e-28] [-1.00233752e-28 3.50797682e-44 1.42003594e-28] [-2.50584379e-29 -4.34024876e-29 1.13602876e-28] [ 3.75876569e-29 -2.17012438e-29 -1.98805032e-28] [-2.00467503e-28 5.49990228e-44 2.27205751e-28] [ 4.88449640e-45 3.79012839e-44 1.42003594e-28] [-1.94587360e-09 -5.51223119e-26 1.03899346e-25] [ 9.72936801e-10 -1.68517597e-09 -2.01229526e-25] [ 9.72936801e-10 1.68517597e-09 9.70461732e-26] [-1.94587360e-09 -5.49052995e-26 1.03842544e-25] [ 9.72936801e-10 -1.68517597e-09 -2.01201125e-25] [ 9.72936801e-10 1.68517597e-09 9.67905668e-26] [-1.94587360e-09 -5.51223119e-26 1.03672140e-25] [ 9.72936801e-10 -1.68517597e-09 -2.01172724e-25] [ 9.72936801e-10 1.68517597e-09 9.69609711e-26] [ 1.94587360e-09 5.49052995e-26 -1.04353757e-25] [-9.72936801e-10 1.68517597e-09 2.01030721e-25] [-9.72936801e-10 -1.68517597e-09 -9.70745739e-26] [ 1.94587360e-09 5.42542622e-26 -1.04012948e-25] [-9.72936801e-10 1.68517597e-09 2.01059122e-25] [-9.72936801e-10 -1.68517597e-09 -9.68189675e-26] [ 1.94587360e-09 5.49487020e-26 -1.03899346e-25] [-9.72936801e-10 1.68517597e-09 2.01172724e-25] [-9.72936801e-10 -1.68517597e-09 -9.69751714e-26] [ 3.24170174e-26 2.51732773e-25 9.44623105e-10] [-3.27678355e-26 -2.52123396e-25 -9.44623105e-10] [ 3.21999095e-26 2.51862981e-25 9.44623105e-10] [-3.26174849e-26 -2.52079993e-25 -9.44623105e-10] [ 3.21413746e-26 2.52036591e-25 9.44623105e-10] [-3.28680693e-26 -2.52079993e-25 -9.44623105e-10] [-3.26926602e-26 -2.52036591e-25 -9.44623105e-10] [ 3.21413746e-26 2.52210201e-25 9.44623105e-10] [-3.26676018e-26 -2.52079993e-25 -9.44623105e-10] [ 3.26425434e-26 2.52210201e-25 9.44623105e-10] [-3.23919590e-26 -2.51776176e-25 -9.44623105e-10] [ 3.24170174e-26 2.52079993e-25 9.44623105e-10] [ 1.73720275e-09 -8.59436821e-10 -9.44271497e-11] [-1.24307255e-10 1.93418012e-09 -9.44271497e-11] [-1.61289550e-09 -1.07474330e-09 -9.44271497e-11] [-1.61289550e-09 1.07474330e-09 9.44271497e-11] [ 1.73720275e-09 8.59436821e-10 9.44271497e-11] [-1.24307255e-10 -1.93418012e-09 9.44271497e-11] [ 1.73720275e-09 -8.59436821e-10 -9.44271497e-11] [-1.24307255e-10 1.93418012e-09 -9.44271497e-11] [-1.61289550e-09 -1.07474330e-09 -9.44271497e-11] [-1.61289550e-09 1.07474330e-09 9.44271497e-11] [ 1.73720275e-09 8.59436821e-10 9.44271497e-11] [-1.24307255e-10 -1.93418012e-09 9.44271497e-11] [ 1.73720275e-09 -8.59436821e-10 -9.44271497e-11] [-1.24307255e-10 1.93418012e-09 -9.44271497e-11] [-1.61289550e-09 -1.07474330e-09 -9.44271497e-11] [-1.61289550e-09 1.07474330e-09 9.44271497e-11] [ 1.73720275e-09 8.59436821e-10 9.44271497e-11] [-1.24307255e-10 -1.93418012e-09 9.44271497e-11] [-1.73720275e-09 8.59436821e-10 9.44271497e-11] [ 1.24307255e-10 -1.93418012e-09 9.44271497e-11] [ 1.61289550e-09 1.07474330e-09 9.44271497e-11] [ 1.61289550e-09 -1.07474330e-09 -9.44271497e-11] [-1.73720275e-09 -8.59436821e-10 -9.44271497e-11] [ 1.24307255e-10 1.93418012e-09 -9.44271497e-11] [-1.73720275e-09 8.59436821e-10 9.44271497e-11] [ 1.24307255e-10 -1.93418012e-09 9.44271497e-11] [ 1.61289550e-09 1.07474330e-09 9.44271497e-11] [ 1.61289550e-09 -1.07474330e-09 -9.44271497e-11] [-1.73720275e-09 -8.59436821e-10 -9.44271497e-11] [ 1.24307255e-10 1.93418012e-09 -9.44271497e-11] [-1.73720275e-09 8.59436821e-10 9.44271497e-11] [ 1.24307255e-10 -1.93418012e-09 9.44271497e-11] [ 1.61289550e-09 1.07474330e-09 9.44271497e-11] [ 1.61289550e-09 -1.07474330e-09 -9.44271497e-11] [-1.73720275e-09 -8.59436821e-10 -9.44271497e-11] [ 1.24307255e-10 1.93418012e-09 -9.44271497e-11]] stress = [-3.15464523e-11 -3.15464523e-11 -1.26438613e-10 -1.35360490e-25 -5.93574056e-26 4.41488633e-27] energy per atom = -30.312636827002247 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0