element(s): ['C', 'O'] AFLOW prototype label: AB_hR16_161_ab_ab Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.112216', '1.3658646', '0.040482743', '0.95775785', '0.039673472', '0.53457745', '0.2536623', '0.92025972', '0.44527309', '0.26211337'] model name: Sim_LAMMPS_ReaxFF_ChenowethVanDuinPersson_2008_CHOV__SM_429148913211_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'O', 'O'] representative atom coordinates = [[0. 0. 0.04048274] [0.7637024 0.02230877 0.27597107] [0. 0. 0.95775785] [0.37771099 0.28043536 0.54254873]] spacegroup = 161 cell = [[10.1122, 0, 0], [-5.0561, 8.757422088149, 0], [0, 0, 13.8119]] ========================================= Step Time Energy fmax BFGS: 0 16:01:05 -279.933386 36.9634 BFGS: 1 16:01:05 -208.928503 68.1860 BFGS: 2 16:01:05 -283.891580 24.5923 BFGS: 3 16:01:06 -239.265766 67.5438 BFGS: 4 16:01:06 -287.875973 9.8970 BFGS: 5 16:01:06 -288.241730 4.8755 BFGS: 6 16:01:06 -288.406606 2.2555 BFGS: 7 16:01:07 -288.399652 2.3772 BFGS: 8 16:01:07 -288.420383 0.0593 BFGS: 9 16:01:07 -288.420708 0.0623 BFGS: 10 16:01:07 -288.436402 0.4401 BFGS: 11 16:01:08 -288.445519 1.1568 BFGS: 12 16:01:08 -288.456280 1.1388 BFGS: 13 16:01:08 -288.476591 0.9107 BFGS: 14 16:01:08 -288.487972 0.9355 BFGS: 15 16:01:09 -288.501781 0.9455 BFGS: 16 16:01:09 -288.517053 0.6763 BFGS: 17 16:01:10 -288.528050 0.7920 BFGS: 18 16:01:10 -288.541259 0.5216 BFGS: 19 16:01:10 -288.550473 0.7530 BFGS: 20 16:01:10 -288.561341 0.6908 BFGS: 21 16:01:11 -288.571766 0.6316 BFGS: 22 16:01:11 -288.581842 0.5586 BFGS: 23 16:01:11 -288.591246 0.5218 BFGS: 24 16:01:11 -288.600568 0.4192 BFGS: 25 16:01:12 -288.608165 0.5553 BFGS: 26 16:01:12 -288.617113 0.3777 BFGS: 27 16:01:12 -288.624041 0.5082 BFGS: 28 16:01:12 -288.631409 0.4877 BFGS: 29 16:01:12 -288.638363 0.4778 BFGS: 30 16:01:12 -288.645097 0.4461 BFGS: 31 16:01:12 -288.651455 0.4215 BFGS: 32 16:01:13 -288.657553 0.3826 BFGS: 33 16:01:13 -288.663227 0.3651 BFGS: 34 16:01:13 -288.668764 0.3053 BFGS: 35 16:01:13 -288.673552 0.3530 BFGS: 36 16:01:13 -288.678762 0.2078 BFGS: 37 16:01:13 -288.682771 0.3192 BFGS: 38 16:01:13 -288.686940 0.3028 BFGS: 39 16:01:14 -288.690791 0.2966 BFGS: 40 16:01:14 -288.694427 0.2765 BFGS: 41 16:01:14 -288.697800 0.2557 BFGS: 42 16:01:14 -288.700938 0.2293 BFGS: 43 16:01:14 -288.703822 0.2046 BFGS: 44 16:01:15 -288.706485 0.1750 BFGS: 45 16:01:15 -288.708903 0.1530 BFGS: 46 16:01:15 -288.711151 0.1154 BFGS: 47 16:01:15 -288.713112 0.1185 BFGS: 48 16:01:15 -288.715091 0.0453 BFGS: 49 16:01:15 -288.716515 0.1166 BFGS: 50 16:01:15 -288.718084 0.0759 BFGS: 51 16:01:16 -288.719502 0.0630 BFGS: 52 16:01:16 -288.720916 0.0429 BFGS: 53 16:01:16 -288.722307 0.0408 BFGS: 54 16:01:16 -288.723762 0.0495 BFGS: 55 16:01:16 -288.725273 0.0657 BFGS: 56 16:01:16 -288.726940 0.0943 BFGS: 57 16:01:16 -288.728686 0.0969 BFGS: 58 16:01:16 -288.730723 0.1385 BFGS: 59 16:01:17 -288.732687 0.1021 BFGS: 60 16:01:17 -288.735082 0.1375 BFGS: 61 16:01:17 -288.737475 0.1121 BFGS: 62 16:01:17 -288.740225 0.1168 BFGS: 63 16:01:17 -288.743170 0.1047 BFGS: 64 16:01:17 -288.746412 0.0968 BFGS: 65 16:01:18 -288.749922 0.0877 BFGS: 66 16:01:18 -288.753731 0.0915 BFGS: 67 16:01:18 -288.757847 0.0953 BFGS: 68 16:01:18 -288.762287 0.0993 BFGS: 69 16:01:18 -288.767068 0.1036 BFGS: 70 16:01:19 -288.772215 0.1083 BFGS: 71 16:01:19 -288.777752 0.1136 BFGS: 72 16:01:19 -288.783716 0.1412 BFGS: 73 16:01:19 -288.790148 0.1829 BFGS: 74 16:01:19 -288.797105 0.2279 BFGS: 75 16:01:19 -288.804654 0.2755 BFGS: 76 16:01:19 -288.812883 0.3250 BFGS: 77 16:01:20 -288.821906 0.3754 BFGS: 78 16:01:20 -288.831867 0.4253 BFGS: 79 16:01:20 -288.842956 0.4730 BFGS: 80 16:01:20 -288.855425 0.5162 BFGS: 81 16:01:20 -288.869420 0.5499 BFGS: 82 16:01:20 -288.885275 0.5679 BFGS: 83 16:01:20 -288.903370 0.5637 BFGS: 84 16:01:20 -288.924142 0.5269 BFGS: 85 16:01:21 -288.945785 0.3855 BFGS: 86 16:01:21 -288.958239 0.1696 BFGS: 87 16:01:21 -288.956595 0.9072 BFGS: 88 16:01:21 -288.961563 0.3066 BFGS: 89 16:01:21 -288.962514 0.0830 BFGS: 90 16:01:21 -288.962871 0.0662 BFGS: 91 16:01:21 -288.963818 0.1650 BFGS: 92 16:01:21 -288.964669 0.2065 BFGS: 93 16:01:22 -288.965488 0.2024 BFGS: 94 16:01:22 -288.966241 0.1611 BFGS: 95 16:01:22 -288.966848 0.0907 BFGS: 96 16:01:22 -288.967220 0.0201 BFGS: 97 16:01:22 -288.967305 0.0559 BFGS: 98 16:01:22 -288.967355 0.0767 BFGS: 99 16:01:22 -288.967544 0.1311 BFGS: 100 16:01:22 -288.967932 0.2005 BFGS: 101 16:01:23 -288.968799 0.2894 BFGS: 102 16:01:23 -288.970157 0.3574 BFGS: 103 16:01:23 -288.972299 0.3904 BFGS: 104 16:01:23 -288.975622 0.3585 BFGS: 105 16:01:23 -288.980089 0.4727 BFGS: 106 16:01:23 -288.983894 0.5767 BFGS: 107 16:01:23 -288.987033 0.5462 BFGS: 108 16:01:23 -288.988004 0.3105 BFGS: 109 16:01:24 -288.988450 0.0147 BFGS: 110 16:01:24 -288.988494 0.1004 BFGS: 111 16:01:24 -288.988585 0.0764 BFGS: 112 16:01:24 -288.988737 0.0608 BFGS: 113 16:01:24 -288.988903 0.0475 BFGS: 114 16:01:24 -288.989084 0.0550 BFGS: 115 16:01:24 -288.989171 0.0558 BFGS: 116 16:01:24 -288.989215 0.0759 BFGS: 117 16:01:24 -288.989274 0.0829 BFGS: 118 16:01:25 -288.989451 0.1032 BFGS: 119 16:01:25 -288.989885 0.0552 BFGS: 120 16:01:25 -288.990759 0.1882 BFGS: 121 16:01:25 -288.992857 0.1467 BFGS: 122 16:01:25 -288.995732 0.1999 BFGS: 123 16:01:25 -288.999118 0.6698 BFGS: 124 16:01:25 -289.010856 0.3509 BFGS: 125 16:01:25 -289.013850 0.2182 BFGS: 126 16:01:25 -289.015273 0.2381 BFGS: 127 16:01:25 -289.016459 0.0908 BFGS: 128 16:01:26 -289.017179 0.1415 BFGS: 129 16:01:26 -289.017606 0.1028 BFGS: 130 16:01:26 -289.017735 0.0928 BFGS: 131 16:01:26 -289.017771 0.0761 BFGS: 132 16:01:26 -289.017956 0.0464 BFGS: 133 16:01:26 -289.018338 0.0668 BFGS: 134 16:01:26 -289.019246 0.1548 BFGS: 135 16:01:26 -289.020526 0.2759 BFGS: 136 16:01:26 -289.021557 0.1798 BFGS: 137 16:01:26 -289.022151 0.2146 BFGS: 138 16:01:26 -289.022492 0.0711 BFGS: 139 16:01:26 -289.022681 0.0831 BFGS: 140 16:01:26 -289.023096 0.1278 BFGS: 141 16:01:27 -289.023662 0.1159 BFGS: 142 16:01:27 -289.024157 0.0070 BFGS: 143 16:01:27 -289.017690 1.0111 BFGS: 144 16:01:27 -289.024271 0.0259 BFGS: 145 16:01:27 -289.024345 0.0225 BFGS: 146 16:01:27 -289.019668 0.8872 BFGS: 147 16:01:27 -289.024424 0.0375 BFGS: 148 16:01:27 -289.024495 0.0345 BFGS: 149 16:01:27 -289.015451 1.1960 BFGS: 150 16:01:27 -289.024544 0.0346 BFGS: 151 16:01:27 -289.024592 0.0317 BFGS: 152 16:01:27 -289.005435 1.7114 BFGS: 153 16:01:27 -289.024626 0.0300 BFGS: 154 16:01:27 -289.024659 0.0276 BFGS: 155 16:01:28 -288.990775 2.2652 BFGS: 156 16:01:28 -289.024686 0.0261 BFGS: 157 16:01:28 -289.024713 0.0243 BFGS: 158 16:01:28 -289.009613 1.5293 BFGS: 159 16:01:28 -289.024754 0.0240 BFGS: 160 16:01:28 -289.024793 0.0219 BFGS: 161 16:01:28 -289.002772 1.8351 BFGS: 162 16:01:28 -289.024828 0.0214 BFGS: 163 16:01:28 -289.024861 0.0197 BFGS: 164 16:01:28 -289.004772 1.7558 BFGS: 165 16:01:28 -289.024897 0.0195 BFGS: 166 16:01:28 -289.024933 0.0179 BFGS: 167 16:01:28 -289.005929 1.7096 BFGS: 168 16:01:28 -289.024970 0.0176 BFGS: 169 16:01:28 -289.025007 0.0158 BFGS: 170 16:01:29 -289.006740 1.6773 BFGS: 171 16:01:29 -289.025045 0.0154 BFGS: 172 16:01:29 -289.025082 0.0135 BFGS: 173 16:01:29 -289.007253 1.6575 BFGS: 174 16:01:29 -289.025121 0.0131 BFGS: 175 16:01:29 -289.025158 0.0111 BFGS: 176 16:01:29 -289.007693 1.6407 BFGS: 177 16:01:29 -289.025196 0.0105 BFGS: 178 16:01:29 -289.025233 0.0085 BFGS: 179 16:01:29 -289.008175 1.6215 BFGS: 180 16:01:29 -289.025272 0.0080 BFGS: 181 16:01:29 -289.025309 0.0060 BFGS: 182 16:01:29 -289.008711 1.5995 BFGS: 183 16:01:29 -289.025347 0.0056 BFGS: 184 16:01:29 -289.025384 0.0039 BFGS: 185 16:01:30 -289.009271 1.5759 BFGS: 186 16:01:30 -289.025422 0.0035 BFGS: 187 16:01:30 -289.025458 0.0028 BFGS: 188 16:01:30 -289.009823 1.5520 BFGS: 189 16:01:30 -289.025497 0.0028 BFGS: 190 16:01:30 -289.025532 0.0036 BFGS: 191 16:01:30 -289.011691 1.4624 BFGS: 192 16:01:30 -289.025571 0.0039 BFGS: 193 16:01:30 -289.025608 0.0059 BFGS: 194 16:01:30 -289.016147 1.2190 BFGS: 195 16:01:30 -289.025652 0.0069 BFGS: 196 16:01:31 -289.025692 0.0101 BFGS: 197 16:01:31 -289.020560 0.9161 BFGS: 198 16:01:31 -289.025745 0.0131 BFGS: 199 16:01:31 -289.025789 0.0191 BFGS: 200 16:01:31 -289.024221 0.5471 BFGS: 201 16:01:31 -289.025856 0.0288 BFGS: 202 16:01:31 -289.025903 0.0417 BFGS: 203 16:01:31 -289.025807 0.2324 BFGS: 204 16:01:31 -289.025975 0.0706 BFGS: 205 16:01:31 -289.025997 0.0858 BFGS: 206 16:01:31 -289.026024 0.1261 BFGS: 207 16:01:31 -289.026051 0.1152 BFGS: 208 16:01:32 -289.026283 0.0448 BFGS: 209 16:01:32 -289.026364 0.0635 BFGS: 210 16:01:32 -289.026480 0.0079 BFGS: 211 16:01:32 -289.026178 0.2236 BFGS: 212 16:01:32 -289.026501 0.0122 BFGS: 213 16:01:32 -289.026514 0.0077 BFGS: 214 16:01:32 -289.026287 0.1868 BFGS: 215 16:01:32 -289.026527 0.0126 BFGS: 216 16:01:32 -289.026535 0.0096 BFGS: 217 16:01:32 -289.026430 0.1242 BFGS: 218 16:01:32 -289.026545 0.0091 BFGS: 219 16:01:32 -289.026550 0.0049 BFGS: 220 16:01:33 -289.026537 0.0479 BFGS: 221 16:01:33 -289.026556 0.0019 BFGS: 222 16:01:33 -289.026558 0.0043 BFGS: 223 16:01:33 -289.026559 0.0146 BFGS: 224 16:01:33 -289.026562 0.0069 BFGS: 225 16:01:33 -289.026570 0.0125 BFGS: 226 16:01:33 -289.026572 0.0127 BFGS: 227 16:01:33 -289.026576 0.0163 BFGS: 228 16:01:33 -289.026581 0.0226 BFGS: 229 16:01:33 -289.026582 0.0044 BFGS: 230 16:01:33 -289.026604 0.0419 BFGS: 231 16:01:33 -289.026575 0.0339 BFGS: 232 16:01:33 -289.026618 0.0379 BFGS: 233 16:01:33 -289.026630 0.0410 BFGS: 234 16:01:33 -289.026713 0.0413 BFGS: 235 16:01:33 -289.026824 0.0566 BFGS: 236 16:01:33 -289.026929 0.0516 BFGS: 237 16:01:33 -289.021692 0.8574 BFGS: 238 16:01:33 -289.026952 0.0431 BFGS: 239 16:01:33 -289.026972 0.0353 BFGS: 240 16:01:33 -289.026220 0.3487 BFGS: 241 16:01:33 -289.027004 0.0181 BFGS: 242 16:01:33 -289.027024 0.0056 BFGS: 243 16:01:33 -289.027022 0.0986 BFGS: 244 16:01:33 -289.027056 0.0168 BFGS: 245 16:01:33 -289.027065 0.0250 BFGS: 246 16:01:34 -289.027079 0.0456 BFGS: 247 16:01:34 -289.027088 0.0352 BFGS: 248 16:01:34 -289.027114 0.0087 BFGS: 249 16:01:34 -289.027121 0.0071 BFGS: 250 16:01:34 -289.027124 0.0025 BFGS: 251 16:01:34 -289.027125 0.0020 BFGS: 252 16:01:34 -289.027126 0.0015 BFGS: 253 16:01:34 -289.027126 0.0042 BFGS: 254 16:01:34 -289.027127 0.0087 BFGS: 255 16:01:34 -289.027130 0.0142 BFGS: 256 16:01:34 -289.027137 0.0186 BFGS: 257 16:01:34 -289.027153 0.0249 BFGS: 258 16:01:34 -289.027165 0.0171 BFGS: 259 16:01:34 -289.027187 0.0065 BFGS: 260 16:01:34 -289.027196 0.0113 BFGS: 261 16:01:34 -289.027196 0.0089 BFGS: 262 16:01:34 -289.027195 0.0022 BFGS: 263 16:01:34 -289.027195 0.0015 BFGS: 264 16:01:34 -289.027195 0.0021 BFGS: 265 16:01:34 -289.027195 0.0025 BFGS: 266 16:01:34 -289.027195 0.0047 BFGS: 267 16:01:34 -289.027196 0.0067 BFGS: 268 16:01:34 -289.027198 0.0083 BFGS: 269 16:01:34 -289.027203 0.0080 BFGS: 270 16:01:34 -289.027210 0.0065 BFGS: 271 16:01:34 -289.027218 0.0060 BFGS: 272 16:01:34 -289.027223 0.0282 BFGS: 273 16:01:34 -289.027226 0.0155 BFGS: 274 16:01:34 -289.027227 0.0171 BFGS: 275 16:01:34 -289.027229 0.0155 BFGS: 276 16:01:34 -289.027144 0.1109 BFGS: 277 16:01:35 -289.027235 0.0141 BFGS: 278 16:01:35 -289.027241 0.0138 BFGS: 279 16:01:35 -289.027279 0.0169 BFGS: 280 16:01:35 -289.027295 0.0510 BFGS: 281 16:01:35 -289.027365 0.0298 BFGS: 282 16:01:35 -289.027424 0.0194 BFGS: 283 16:01:35 -289.027479 0.0111 BFGS: 284 16:01:35 -289.027529 0.0062 BFGS: 285 16:01:35 -289.027576 0.0043 BFGS: 286 16:01:35 -289.027617 0.0085 BFGS: 287 16:01:35 -289.027657 0.0159 BFGS: 288 16:01:35 -289.027688 0.0163 BFGS: 289 16:01:35 -289.027718 0.0181 BFGS: 290 16:01:35 -289.027741 0.0185 BFGS: 291 16:01:35 -289.027759 0.0179 BFGS: 292 16:01:35 -289.027772 0.0156 BFGS: 293 16:01:35 -289.027779 0.0255 BFGS: 294 16:01:35 -289.027780 0.0102 BFGS: 295 16:01:35 -289.027781 0.0280 BFGS: 296 16:01:35 -289.027784 0.0290 BFGS: 297 16:01:35 -289.027809 0.0551 BFGS: 298 16:01:35 -289.027832 0.0526 BFGS: 299 16:01:35 -289.027864 0.0600 BFGS: 300 16:01:35 -289.027807 0.1204 BFGS: 301 16:01:35 -289.027885 0.0368 BFGS: 302 16:01:35 -289.027903 0.0065 BFGS: 303 16:01:35 -289.027908 0.0140 BFGS: 304 16:01:35 -289.027909 0.0256 BFGS: 305 16:01:35 -289.027912 0.0231 BFGS: 306 16:01:35 -289.027924 0.0078 BFGS: 307 16:01:36 -289.027926 0.0099 BFGS: 308 16:01:36 -289.027928 0.0038 BFGS: 309 16:01:36 -289.027927 0.0024 BFGS: 310 16:01:36 -289.027927 0.0008 BFGS: 311 16:01:36 -289.027926 0.0001 BFGS: 312 16:01:36 -289.027926 0.0000 BFGS: 313 16:01:36 -289.027926 0.0000 BFGS: 314 16:01:36 -289.027926 0.0000 BFGS: 315 16:01:36 -289.027926 0.0000 BFGS: 316 16:01:36 -289.027926 0.0000 BFGS: 317 16:01:36 -289.027926 0.0000 Minimization converged after 317 steps. Maximum force component: 5.379519273037844e-09 eV/Angstrom Maximum stress component: 4.4217057411928246e-11 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'] basis = [[2.05288145e-18 4.10576290e-18 3.79156489e-02] [6.65229692e-17 1.56235878e-16 5.37915649e-01] [6.66666667e-01 3.33333333e-01 3.71248982e-01] [6.66666667e-01 3.33333333e-01 8.71248982e-01] [3.33333333e-01 6.66666667e-01 7.04582316e-01] [3.33333333e-01 6.66666667e-01 2.04582316e-01] [7.70528136e-01 2.93759775e-02 2.83535074e-01] [9.70624023e-01 7.41152159e-01 2.83535074e-01] [2.58847841e-01 2.29471864e-01 2.83535074e-01] [9.70624023e-01 2.29471864e-01 7.83535074e-01] [2.58847841e-01 2.93759775e-02 7.83535074e-01] [7.70528136e-01 7.41152159e-01 7.83535074e-01] [4.37194803e-01 3.62709311e-01 6.16868408e-01] [6.37290689e-01 7.44854923e-02 6.16868408e-01] [9.25514508e-01 5.62805197e-01 6.16868408e-01] [6.37290689e-01 5.62805197e-01 1.16868408e-01] [9.25514508e-01 3.62709311e-01 1.16868408e-01] [4.37194803e-01 7.44854923e-02 1.16868408e-01] [1.03861470e-01 6.96042644e-01 9.50201741e-01] [3.03957356e-01 4.07818826e-01 9.50201741e-01] [5.92181174e-01 8.96138530e-01 9.50201741e-01] [3.03957356e-01 8.96138530e-01 4.50201741e-01] [5.92181174e-01 6.96042644e-01 4.50201741e-01] [1.03861470e-01 4.07818826e-01 4.50201741e-01] [4.85679373e-17 9.71358746e-17 9.50801458e-01] [6.23279867e-17 1.47845913e-16 4.50801458e-01] [6.66666667e-01 3.33333333e-01 2.84134792e-01] [6.66666667e-01 3.33333333e-01 7.84134792e-01] [3.33333333e-01 6.66666667e-01 6.17468125e-01] [3.33333333e-01 6.66666667e-01 1.17468125e-01] [4.06381776e-01 3.01134718e-01 5.38159221e-01] [6.98865282e-01 1.05247058e-01 5.38159221e-01] [8.94752942e-01 5.93618224e-01 5.38159221e-01] [6.98865282e-01 5.93618224e-01 3.81592210e-02] [8.94752942e-01 3.01134718e-01 3.81592210e-02] [4.06381776e-01 1.05247058e-01 3.81592210e-02] [7.30484431e-02 6.34468052e-01 8.71492554e-01] [3.65531948e-01 4.38580391e-01 8.71492554e-01] [5.61419609e-01 9.26951557e-01 8.71492554e-01] [3.65531948e-01 9.26951557e-01 3.71492554e-01] [5.61419609e-01 6.34468052e-01 3.71492554e-01] [7.30484431e-02 4.38580391e-01 3.71492554e-01] [7.39715110e-01 9.67801385e-01 2.04825888e-01] [3.21986150e-02 7.71913725e-01 2.04825888e-01] [2.28086275e-01 2.60284890e-01 2.04825888e-01] [3.21986150e-02 2.60284890e-01 7.04825888e-01] [2.28086275e-01 9.67801385e-01 7.04825888e-01] [7.39715110e-01 7.71913725e-01 7.04825888e-01]] cellpar = Cell([[9.027831535690728, -1.523154813170246e-16, 5.0175989956423783e-17], [-4.513915767845365, 7.818331450994505, 3.6324318061122836e-17], [6.332812448283016e-17, -7.063972405600514e-16, 12.894125337062361]]) forces = [[-2.64208746e-26 2.94713848e-25 -5.37951927e-09] [-2.64209179e-26 2.94713869e-25 -5.37951927e-09] [-2.64208746e-26 2.94713848e-25 -5.37951927e-09] [-2.64209117e-26 2.94713869e-25 -5.37951927e-09] [-2.64208994e-26 2.94713827e-25 -5.37951927e-09] [-2.64209117e-26 2.94713869e-25 -5.37951927e-09] [ 2.86860362e-11 -1.11580781e-10 -1.80381726e-10] [ 8.22887726e-11 8.06332265e-11 -1.80381726e-10] [-1.10974809e-10 3.09475543e-11 -1.80381726e-10] [ 1.10974809e-10 3.09475543e-11 -1.80381726e-10] [-2.86860362e-11 -1.11580781e-10 -1.80381726e-10] [-8.22887726e-11 8.06332265e-11 -1.80381726e-10] [ 2.86860362e-11 -1.11580781e-10 -1.80381726e-10] [ 8.22887726e-11 8.06332265e-11 -1.80381726e-10] [-1.10974809e-10 3.09475543e-11 -1.80381726e-10] [ 1.10974809e-10 3.09475543e-11 -1.80381726e-10] [-2.86860362e-11 -1.11580781e-10 -1.80381726e-10] [-8.22887726e-11 8.06332265e-11 -1.80381726e-10] [ 2.86860362e-11 -1.11580781e-10 -1.80381726e-10] [ 8.22887726e-11 8.06332265e-11 -1.80381726e-10] [-1.10974809e-10 3.09475543e-11 -1.80381726e-10] [ 1.10974809e-10 3.09475543e-11 -1.80381726e-10] [-2.86860362e-11 -1.11580781e-10 -1.80381726e-10] [-8.22887726e-11 8.06332265e-11 -1.80381726e-10] [ 2.55205669e-26 -2.84670645e-25 5.19619665e-09] [ 2.55205646e-26 -2.84670645e-25 5.19619665e-09] [ 2.55205669e-26 -2.84670645e-25 5.19619665e-09] [ 2.55205669e-26 -2.84670645e-25 5.19619665e-09] [ 2.55205669e-26 -2.84670645e-25 5.19619665e-09] [ 2.55205669e-26 -2.84670645e-25 5.19619665e-09] [ 6.91634423e-12 7.47465523e-11 2.41484773e-10] [-6.81905853e-11 -3.13835464e-11 2.41484773e-10] [ 6.12742410e-11 -4.33630060e-11 2.41484773e-10] [-6.12742410e-11 -4.33630060e-11 2.41484773e-10] [-6.91634423e-12 7.47465523e-11 2.41484773e-10] [ 6.81905853e-11 -3.13835464e-11 2.41484773e-10] [ 6.91634423e-12 7.47465523e-11 2.41484773e-10] [-6.81905853e-11 -3.13835464e-11 2.41484773e-10] [ 6.12742410e-11 -4.33630060e-11 2.41484773e-10] [-6.12742410e-11 -4.33630060e-11 2.41484773e-10] [-6.91634423e-12 7.47465523e-11 2.41484773e-10] [ 6.81905853e-11 -3.13835464e-11 2.41484773e-10] [ 6.91634423e-12 7.47465523e-11 2.41484773e-10] [-6.81905853e-11 -3.13835464e-11 2.41484773e-10] [ 6.12742410e-11 -4.33630060e-11 2.41484773e-10] [-6.12742410e-11 -4.33630060e-11 2.41484773e-10] [-6.91634423e-12 7.47465523e-11 2.41484773e-10] [ 6.81905853e-11 -3.13835464e-11 2.41484773e-10]] stress = [ 1.61953909e-12 1.61953909e-12 4.42170574e-11 -1.12157571e-26 -4.04938125e-27 9.10158546e-29] energy per atom = -5.913756323099984 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0