element(s): ['Al', 'O'] AFLOW prototype label: A2B3_oP40_33_4a_6a Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.8852', '1.718599', '1.8475395', '0.18580639', '0.8463828', '0.65702946', '0.32650992', '0.030701775', '0.36828859', '0.32256152', '0.3475339', '0.56899053', '0.31546298', '0.66013996', '0.37825664', '0.47768196', '0.82436666', '0.49680587', '0.52118114', '0.51178569', '0.50382021', '0.15717832', '0.16873177', '0.24227731', '0.15696299', '0.49873703', '0.27450837', '0.98087873', '0.3314869', '0.50965875', '0.15591305', '0.83895803', '0.26776427'] model name: Sim_LAMMPS_Buckingham_SunStirnerHagston_2006_AlO__SM_466046725502_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Al', 'Al', 'O', 'O', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0.18580639 0.8463828 0.65702946] [0.32650992 0.03070178 0.36828859] [0.32256152 0.3475339 0.56899053] [0.31546298 0.66013996 0.37825664] [0.47768196 0.82436666 0.49680587] [0.52118114 0.51178569 0.50382021] [0.15717832 0.16873177 0.24227731] [0.15696299 0.49873703 0.27450837] [0.98087873 0.3314869 0.50965875] [0.15591305 0.83895803 0.26776427]] spacegroup = 33 cell = [[4.8852, 0, 0], [0, 8.3957, 0], [0, 0, 9.0256]] ========================================= Step Time Energy fmax BFGS: 0 17:33:58 -1287.765880 2.795391 BFGS: 1 17:33:59 -1288.821258 1.624469 BFGS: 2 17:33:59 -1289.436890 0.775576 BFGS: 3 17:33:59 -1289.623323 0.793657 BFGS: 4 17:33:59 -1289.754410 0.499230 BFGS: 5 17:33:59 -1289.808734 0.339484 BFGS: 6 17:33:59 -1289.843596 0.289199 BFGS: 7 17:34:00 -1289.868928 0.291556 BFGS: 8 17:34:00 -1289.887364 0.284603 BFGS: 9 17:34:00 -1289.901335 0.268260 BFGS: 10 17:34:00 -1289.915425 0.239902 BFGS: 11 17:34:00 -1289.927889 0.204475 BFGS: 12 17:34:00 -1289.938376 0.168529 BFGS: 13 17:34:00 -1289.946417 0.159630 BFGS: 14 17:34:01 -1289.953017 0.161370 BFGS: 15 17:34:01 -1289.958887 0.140310 BFGS: 16 17:34:01 -1289.964398 0.160386 BFGS: 17 17:34:01 -1289.970541 0.180284 BFGS: 18 17:34:01 -1289.977720 0.213406 BFGS: 19 17:34:01 -1289.985739 0.216966 BFGS: 20 17:34:01 -1289.995119 0.228212 BFGS: 21 17:34:02 -1290.008023 0.237997 BFGS: 22 17:34:02 -1290.025771 0.250976 BFGS: 23 17:34:02 -1290.044757 0.267259 BFGS: 24 17:34:02 -1290.063900 0.289282 BFGS: 25 17:34:02 -1290.081492 0.313608 BFGS: 26 17:34:02 -1290.097839 0.337036 BFGS: 27 17:34:03 -1290.112741 0.356411 BFGS: 28 17:34:03 -1290.127001 0.371541 BFGS: 29 17:34:03 -1290.140717 0.382009 BFGS: 30 17:34:03 -1290.153960 0.389826 BFGS: 31 17:34:03 -1290.167318 0.392955 BFGS: 32 17:34:03 -1290.179568 0.397280 BFGS: 33 17:34:04 -1290.193410 0.393190 BFGS: 34 17:34:04 -1290.205538 0.395890 BFGS: 35 17:34:04 -1290.219127 0.391198 BFGS: 36 17:34:04 -1290.231811 0.388526 BFGS: 37 17:34:04 -1290.244590 0.383401 BFGS: 38 17:34:04 -1290.257895 0.378204 BFGS: 39 17:34:05 -1290.271238 0.371921 BFGS: 40 17:34:05 -1290.284853 0.365350 BFGS: 41 17:34:05 -1290.298917 0.358089 BFGS: 42 17:34:05 -1290.313293 0.350583 BFGS: 43 17:34:05 -1290.327509 0.342626 BFGS: 44 17:34:05 -1290.342213 0.334446 BFGS: 45 17:34:05 -1290.357270 0.325895 BFGS: 46 17:34:06 -1290.372370 0.317190 BFGS: 47 17:34:06 -1290.387665 0.308230 BFGS: 48 17:34:06 -1290.403204 0.306395 BFGS: 49 17:34:06 -1290.418971 0.306433 BFGS: 50 17:34:06 -1290.435240 0.305787 BFGS: 51 17:34:06 -1290.451206 0.304678 BFGS: 52 17:34:07 -1290.467337 0.302945 BFGS: 53 17:34:07 -1290.483671 0.300804 BFGS: 54 17:34:07 -1290.499744 0.298062 BFGS: 55 17:34:07 -1290.515924 0.295081 BFGS: 56 17:34:07 -1290.532175 0.291399 BFGS: 57 17:34:07 -1290.548589 0.287746 BFGS: 58 17:34:07 -1290.565017 0.293593 BFGS: 59 17:34:08 -1290.581323 0.301380 BFGS: 60 17:34:08 -1290.597672 0.309474 BFGS: 61 17:34:08 -1290.614616 0.316257 BFGS: 62 17:34:08 -1290.630885 0.324432 BFGS: 63 17:34:08 -1290.647609 0.329498 BFGS: 64 17:34:08 -1290.663493 0.338377 BFGS: 65 17:34:09 -1290.680574 0.341886 BFGS: 66 17:34:09 -1290.696663 0.349901 BFGS: 67 17:34:09 -1290.713648 0.354066 BFGS: 68 17:34:09 -1290.730264 0.360298 BFGS: 69 17:34:09 -1290.747108 0.364733 BFGS: 70 17:34:09 -1290.763582 0.369921 BFGS: 71 17:34:10 -1290.780549 0.374111 BFGS: 72 17:34:10 -1290.797423 0.378656 BFGS: 73 17:34:10 -1290.813612 0.382533 BFGS: 74 17:34:10 -1290.830488 0.386615 BFGS: 75 17:34:10 -1290.846824 0.390202 BFGS: 76 17:34:11 -1290.864004 0.393954 BFGS: 77 17:34:11 -1290.880751 0.397315 BFGS: 78 17:34:11 -1290.898843 0.400844 BFGS: 79 17:34:11 -1290.916825 0.414739 BFGS: 80 17:34:11 -1290.934943 0.429095 BFGS: 81 17:34:11 -1290.953042 0.444313 BFGS: 82 17:34:12 -1290.970957 0.459957 BFGS: 83 17:34:12 -1290.989096 0.476008 BFGS: 84 17:34:12 -1291.007242 0.492597 BFGS: 85 17:34:12 -1291.024893 0.508292 BFGS: 86 17:34:12 -1291.041670 0.524074 BFGS: 87 17:34:12 -1291.058094 0.538596 BFGS: 88 17:34:12 -1291.074796 0.553574 BFGS: 89 17:34:13 -1291.092245 0.567169 BFGS: 90 17:34:13 -1291.110348 0.582955 BFGS: 91 17:34:13 -1291.131778 0.595219 BFGS: 92 17:34:13 -1291.152701 0.612152 BFGS: 93 17:34:13 -1291.180739 0.624736 BFGS: 94 17:34:13 -1291.209500 0.641003 BFGS: 95 17:34:14 -1291.247518 0.657014 BFGS: 96 17:34:14 -1291.290099 0.674268 BFGS: 97 17:34:14 -1291.349075 0.705977 BFGS: 98 17:34:14 -1291.420954 0.756557 BFGS: 99 17:34:14 -1291.494547 0.795742 BFGS: 100 17:34:14 -1291.570777 0.843211 BFGS: 101 17:34:14 -1291.647885 0.852183 BFGS: 102 17:34:15 -1291.731434 0.891298 BFGS: 103 17:34:15 -1291.815122 0.909697 BFGS: 104 17:34:15 -1291.902783 0.927943 BFGS: 105 17:34:15 -1291.993203 0.936904 BFGS: 106 17:34:15 -1292.085641 0.942816 BFGS: 107 17:34:15 -1292.179540 0.938822 BFGS: 108 17:34:16 -1292.273067 0.931014 BFGS: 109 17:34:16 -1292.364054 0.912696 BFGS: 110 17:34:16 -1292.451660 0.892354 BFGS: 111 17:34:16 -1292.535952 0.860297 BFGS: 112 17:34:16 -1292.614382 0.832293 BFGS: 113 17:34:16 -1292.690617 0.787721 BFGS: 114 17:34:16 -1292.761685 0.760933 BFGS: 115 17:34:17 -1292.830707 0.702773 BFGS: 116 17:34:17 -1292.894366 0.684808 BFGS: 117 17:34:17 -1292.958535 0.674396 BFGS: 118 17:34:17 -1293.017384 0.675864 BFGS: 119 17:34:17 -1293.076753 0.685066 BFGS: 120 17:34:17 -1293.134042 0.686271 BFGS: 121 17:34:18 -1293.190779 0.690157 BFGS: 122 17:34:18 -1293.247114 0.691342 BFGS: 123 17:34:18 -1293.303098 0.694242 BFGS: 124 17:34:18 -1293.359442 0.696630 BFGS: 125 17:34:18 -1293.415773 0.700996 BFGS: 126 17:34:18 -1293.472240 0.705742 BFGS: 127 17:34:19 -1293.528994 0.712678 BFGS: 128 17:34:19 -1293.586326 0.720269 BFGS: 129 17:34:19 -1293.644607 0.729796 BFGS: 130 17:34:19 -1293.703673 0.739769 BFGS: 131 17:34:19 -1293.763090 0.750940 BFGS: 132 17:34:19 -1293.825629 0.761900 BFGS: 133 17:34:19 -1293.890687 0.773290 BFGS: 134 17:34:20 -1293.958215 0.782298 BFGS: 135 17:34:20 -1294.015345 0.786324 BFGS: 136 17:34:20 -1294.074037 0.782803 BFGS: 137 17:34:20 -1294.132802 0.786915 BFGS: 138 17:34:20 -1294.192338 0.778488 BFGS: 139 17:34:20 -1294.253875 0.780620 BFGS: 140 17:34:20 -1294.319207 0.801642 BFGS: 141 17:34:21 -1294.388197 0.848325 BFGS: 142 17:34:21 -1294.463918 0.899549 BFGS: 143 17:34:21 -1294.537168 0.948730 BFGS: 144 17:34:21 -1294.608700 0.995947 BFGS: 145 17:34:21 -1294.677753 1.040318 BFGS: 146 17:34:21 -1294.747021 1.082345 BFGS: 147 17:34:22 -1294.815860 1.123385 BFGS: 148 17:34:22 -1294.885101 1.160938 BFGS: 149 17:34:22 -1294.954592 1.200029 BFGS: 150 17:34:22 -1295.023200 1.232151 BFGS: 151 17:34:22 -1295.093516 1.270647 BFGS: 152 17:34:22 -1295.162334 1.294865 BFGS: 153 17:34:23 -1295.233622 1.335096 BFGS: 154 17:34:23 -1295.301202 1.349272 BFGS: 155 17:34:23 -1295.375224 1.390083 BFGS: 156 17:34:23 -1295.442237 1.398781 BFGS: 157 17:34:23 -1295.516949 1.430381 BFGS: 158 17:34:23 -1295.584536 1.439479 BFGS: 159 17:34:23 -1295.661382 1.457681 BFGS: 160 17:34:24 -1295.730826 1.466112 BFGS: 161 17:34:24 -1295.810248 1.471782 BFGS: 162 17:34:24 -1295.882725 1.476456 BFGS: 163 17:34:24 -1295.961729 1.470135 BFGS: 164 17:34:24 -1296.037588 1.467784 BFGS: 165 17:34:24 -1296.114198 1.450083 BFGS: 166 17:34:25 -1296.196018 1.436736 BFGS: 167 17:34:25 -1296.271344 1.406772 BFGS: 168 17:34:25 -1296.364136 1.375837 BFGS: 169 17:34:25 -1296.440798 1.331185 BFGS: 170 17:34:25 -1296.550353 1.271054 BFGS: 171 17:34:26 -1296.634283 1.206094 BFGS: 172 17:34:26 -1296.776239 1.088666 BFGS: 173 17:34:26 -1296.874684 0.997607 BFGS: 174 17:34:26 -1297.035538 0.817310 BFGS: 175 17:34:26 -1297.101193 0.772018 BFGS: 176 17:34:26 -1297.186965 0.709426 BFGS: 177 17:34:27 -1297.256310 0.677977 BFGS: 178 17:34:27 -1297.328111 0.648303 BFGS: 179 17:34:27 -1297.395167 0.620321 BFGS: 180 17:34:27 -1297.461404 0.591024 BFGS: 181 17:34:27 -1297.522916 0.557934 BFGS: 182 17:34:28 -1297.580820 0.522370 BFGS: 183 17:34:28 -1297.633421 0.480349 BFGS: 184 17:34:28 -1297.681221 0.435036 BFGS: 185 17:34:28 -1297.723237 0.401145 BFGS: 186 17:34:28 -1297.759695 0.354837 BFGS: 187 17:34:28 -1297.791082 0.312892 BFGS: 188 17:34:28 -1297.817029 0.249726 BFGS: 189 17:34:29 -1297.839851 0.238482 BFGS: 190 17:34:29 -1297.860413 0.221817 BFGS: 191 17:34:29 -1297.880907 0.197499 BFGS: 192 17:34:29 -1297.902772 0.156650 BFGS: 193 17:34:29 -1297.912797 0.123176 BFGS: 194 17:34:29 -1297.916638 0.103967 BFGS: 195 17:34:30 -1297.918792 0.101835 BFGS: 196 17:34:30 -1297.926400 0.092236 BFGS: 197 17:34:30 -1297.931574 0.081010 BFGS: 198 17:34:30 -1297.934409 0.071190 BFGS: 199 17:34:30 -1297.936299 0.061894 BFGS: 200 17:34:30 -1297.937116 0.059898 BFGS: 201 17:34:31 -1297.938639 0.064998 BFGS: 202 17:34:31 -1297.939473 0.063195 BFGS: 203 17:34:31 -1297.940203 0.060744 BFGS: 204 17:34:31 -1297.940718 0.061433 BFGS: 205 17:34:31 -1297.941393 0.061051 BFGS: 206 17:34:31 -1297.942101 0.060176 BFGS: 207 17:34:31 -1297.942788 0.059370 BFGS: 208 17:34:32 -1297.943339 0.059674 BFGS: 209 17:34:32 -1297.943692 0.060672 BFGS: 210 17:34:32 -1297.943952 0.061509 BFGS: 211 17:34:32 -1297.944172 0.061704 BFGS: 212 17:34:32 -1297.944489 0.060408 BFGS: 213 17:34:32 -1297.945227 0.058698 BFGS: 214 17:34:32 -1297.946503 0.059752 BFGS: 215 17:34:33 -1297.948009 0.055769 BFGS: 216 17:34:33 -1297.948921 0.044104 BFGS: 217 17:34:33 -1297.949564 0.034453 BFGS: 218 17:34:33 -1297.949945 0.026438 BFGS: 219 17:34:33 -1297.950390 0.026020 BFGS: 220 17:34:33 -1297.950562 0.026913 BFGS: 221 17:34:33 -1297.950627 0.026722 BFGS: 222 17:34:34 -1297.950649 0.025921 BFGS: 223 17:34:34 -1297.950664 0.025264 BFGS: 224 17:34:34 -1297.950663 0.024967 BFGS: 225 17:34:34 -1297.950664 0.024880 BFGS: 226 17:34:34 -1297.950691 0.024914 BFGS: 227 17:34:34 -1297.950707 0.025000 BFGS: 228 17:34:34 -1297.950728 0.025069 BFGS: 229 17:34:35 -1297.950744 0.025088 BFGS: 230 17:34:35 -1297.950735 0.025060 BFGS: 231 17:34:35 -1297.950725 0.024994 BFGS: 232 17:34:35 -1297.950732 0.024925 BFGS: 233 17:34:35 -1297.950737 0.024888 BFGS: 234 17:34:35 -1297.950738 0.024876 BFGS: 235 17:34:35 -1297.950733 0.024884 BFGS: 236 17:34:36 -1297.950740 0.024899 BFGS: 237 17:34:36 -1297.950731 0.024916 BFGS: 238 17:34:36 -1297.950729 0.024932 BFGS: 239 17:34:36 -1297.950745 0.024940 BFGS: 240 17:34:36 -1297.950728 0.024946 BFGS: 241 17:34:36 -1297.950729 0.024947 BFGS: 242 17:34:36 -1297.950731 0.024947 BFGS: 243 17:34:36 -1297.950738 0.024947 BFGS: 244 17:34:37 -1297.950743 0.024947 BFGS: 245 17:34:37 -1297.950732 0.024947 BFGS: 246 17:34:37 -1297.950740 0.024948 BFGS: 247 17:34:37 -1297.950736 0.024949 BFGS: 248 17:34:37 -1297.950732 0.024949 BFGS: 249 17:34:37 -1297.950744 0.024948 BFGS: 250 17:34:38 -1297.950741 0.024948 BFGS: 251 17:34:38 -1297.950741 0.024948 BFGS: 252 17:34:38 -1297.950735 0.024948 BFGS: 253 17:34:38 -1297.950732 0.024948 BFGS: 254 17:34:38 -1297.950724 0.024947 BFGS: 255 17:34:38 -1297.950749 0.024946 BFGS: 256 17:34:38 -1297.950761 0.024952 BFGS: 257 17:34:39 -1297.950734 0.024947 BFGS: 258 17:34:39 -1297.950733 0.024948 BFGS: 259 17:34:39 -1297.950736 0.024947 BFGS: 260 17:34:39 -1297.950724 0.024947 BFGS: 261 17:34:39 -1297.950729 0.024948 BFGS: 262 17:34:39 -1297.950741 0.024947 BFGS: 263 17:34:39 -1297.950727 0.024948 BFGS: 264 17:34:40 -1297.950739 0.024947 BFGS: 265 17:34:40 -1297.950729 0.024948 BFGS: 266 17:34:40 -1297.950734 0.024947 BFGS: 267 17:34:40 -1297.950739 0.024947 BFGS: 268 17:34:40 -1297.950759 0.024946 BFGS: 269 17:34:40 -1297.950748 0.024948 BFGS: 270 17:34:40 -1297.950730 0.024948 BFGS: 271 17:34:41 -1297.950721 0.024947 BFGS: 272 17:34:41 -1297.950747 0.024947 BFGS: 273 17:34:41 -1297.950737 0.024947 BFGS: 274 17:34:41 -1297.950727 0.024947 BFGS: 275 17:34:41 -1297.950752 0.024947 BFGS: 276 17:34:41 -1297.950734 0.024947 BFGS: 277 17:34:41 -1297.950750 0.024947 BFGS: 278 17:34:42 -1297.950728 0.024948 BFGS: 279 17:34:42 -1297.950736 0.024947 BFGS: 280 17:34:42 -1297.950740 0.024947 BFGS: 281 17:34:42 -1297.950738 0.024948 BFGS: 282 17:34:42 -1297.950741 0.024947 BFGS: 283 17:34:42 -1297.950732 0.024948 BFGS: 284 17:34:43 -1297.950734 0.024947 BFGS: 285 17:34:43 -1297.950734 0.024947 BFGS: 286 17:34:43 -1297.950739 0.024947 BFGS: 287 17:34:43 -1297.950740 0.024947 BFGS: 288 17:34:43 -1297.950734 0.024947 BFGS: 289 17:34:43 -1297.950738 0.024947 BFGS: 290 17:34:43 -1297.950736 0.024947 BFGS: 291 17:34:44 -1297.950766 0.024946 BFGS: 292 17:34:44 -1297.950737 0.024947 BFGS: 293 17:34:44 -1297.950739 0.024947 BFGS: 294 17:34:44 -1297.950743 0.024947 BFGS: 295 17:34:44 -1297.950741 0.024948 BFGS: 296 17:34:44 -1297.950730 0.024948 BFGS: 297 17:34:45 -1297.950726 0.024948 BFGS: 298 17:34:45 -1297.950740 0.024947 BFGS: 299 17:34:45 -1297.950742 0.024947 BFGS: 300 17:34:45 -1297.950742 0.024947 BFGS: 301 17:34:45 -1297.950740 0.024947 BFGS: 302 17:34:45 -1297.950737 0.024948 BFGS: 303 17:34:45 -1297.950741 0.024948 BFGS: 304 17:34:45 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0.024950 BFGS: 8515 17:58:44 -1297.950748 0.024950 BFGS: 8516 17:58:44 -1297.950752 0.024950 BFGS: 8517 17:58:44 -1297.950748 0.024950 BFGS: 8518 17:58:44 -1297.950749 0.024950 BFGS: 8519 17:58:45 -1297.950748 0.024950 BFGS: 8520 17:58:45 -1297.950747 0.024950 BFGS: 8521 17:58:45 -1297.950753 0.024950 BFGS: 8522 17:58:45 -1297.950746 0.024950 BFGS: 8523 17:58:45 -1297.950749 0.024950 BFGS: 8524 17:58:45 -1297.950751 0.024950 BFGS: 8525 17:58:45 -1297.950748 0.024950 BFGS: 8526 17:58:46 -1297.950750 0.024950 BFGS: 8527 17:58:46 -1297.950749 0.024950 BFGS: 8528 17:58:46 -1297.950749 0.024950 BFGS: 8529 17:58:46 -1297.950749 0.024950 BFGS: 8530 17:58:46 -1297.950744 0.024950 BFGS: 8531 17:58:46 -1297.950754 0.024950 BFGS: 8532 17:58:46 -1297.950749 0.024950 BFGS: 8533 17:58:47 -1297.950749 0.024950 BFGS: 8534 17:58:47 -1297.950752 0.024950 BFGS: 8535 17:58:47 -1297.950747 0.024950 BFGS: 8536 17:58:47 -1297.950749 0.024950 BFGS: 8537 17:58:47 -1297.950748 0.024950 BFGS: 8538 17:58:47 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17:58:51 -1297.950751 0.024950 BFGS: 8563 17:58:51 -1297.950748 0.024950 BFGS: 8564 17:58:51 -1297.950750 0.024950 BFGS: 8565 17:58:51 -1297.950748 0.024950 BFGS: 8566 17:58:51 -1297.950751 0.024950 BFGS: 8567 17:58:52 -1297.950747 0.024950 BFGS: 8568 17:58:52 -1297.950752 0.024950 BFGS: 8569 17:58:52 -1297.950747 0.024950 BFGS: 8570 17:58:52 -1297.950751 0.024950 BFGS: 8571 17:58:52 -1297.950747 0.024950 BFGS: 8572 17:58:52 -1297.950772 0.024949 BFGS: 8573 17:58:52 -1297.950743 0.024950 BFGS: 8574 17:58:53 -1297.950751 0.024950 BFGS: 8575 17:58:53 -1297.950745 0.024950 BFGS: 8576 17:58:53 -1297.950752 0.024950 BFGS: 8577 17:58:53 -1297.950748 0.024950 BFGS: 8578 17:58:53 -1297.950753 0.024950 BFGS: 8579 17:58:53 -1297.950747 0.024950 BFGS: 8580 17:58:53 -1297.950748 0.024950 BFGS: 8581 17:58:54 -1297.950775 0.024949 BFGS: 8582 17:58:54 -1297.950766 0.024949 BFGS: 8583 17:58:54 -1297.950746 0.024950 BFGS: 8584 17:58:54 -1297.950746 0.024950 BFGS: 8585 17:58:54 -1297.950751 0.024950 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0.024950 BFGS: 8610 17:58:58 -1297.950747 0.024950 BFGS: 8611 17:58:58 -1297.950749 0.024950 BFGS: 8612 17:58:58 -1297.950746 0.024950 BFGS: 8613 17:58:58 -1297.950751 0.024950 BFGS: 8614 17:58:58 -1297.950749 0.024950 BFGS: 8615 17:58:59 -1297.950747 0.024950 BFGS: 8616 17:58:59 -1297.950747 0.024950 BFGS: 8617 17:58:59 -1297.950751 0.024950 BFGS: 8618 17:58:59 -1297.950750 0.024950 BFGS: 8619 17:58:59 -1297.950769 0.024949 BFGS: 8620 17:58:59 -1297.950744 0.024950 BFGS: 8621 17:58:59 -1297.950751 0.024950 BFGS: 8622 17:59:00 -1297.950766 0.024949 BFGS: 8623 17:59:00 -1297.950747 0.024950 BFGS: 8624 17:59:00 -1297.950748 0.024950 BFGS: 8625 17:59:00 -1297.950749 0.024950 BFGS: 8626 17:59:00 -1297.950750 0.024950 BFGS: 8627 17:59:00 -1297.950769 0.024949 BFGS: 8628 17:59:00 -1297.950744 0.024950 BFGS: 8629 17:59:01 -1297.950748 0.024950 BFGS: 8630 17:59:01 -1297.950771 0.024949 BFGS: 8631 17:59:01 -1297.950747 0.024950 BFGS: 8632 17:59:01 -1297.950750 0.024950 BFGS: 8633 17:59:01 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17:59:05 -1297.950769 0.024949 BFGS: 8658 17:59:05 -1297.950743 0.024950 BFGS: 8659 17:59:05 -1297.950772 0.024949 BFGS: 8660 17:59:05 -1297.950744 0.024950 BFGS: 8661 17:59:05 -1297.950745 0.024950 BFGS: 8662 17:59:05 -1297.950752 0.024950 BFGS: 8663 17:59:06 -1297.950748 0.024950 BFGS: 8664 17:59:06 -1297.950749 0.024950 BFGS: 8665 17:59:06 -1297.950754 0.024950 BFGS: 8666 17:59:06 -1297.950746 0.024950 BFGS: 8667 17:59:06 -1297.950748 0.024950 BFGS: 8668 17:59:06 -1297.950749 0.024950 BFGS: 8669 17:59:06 -1297.950750 0.024950 BFGS: 8670 17:59:07 -1297.950749 0.024950 BFGS: 8671 17:59:07 -1297.950748 0.024950 BFGS: 8672 17:59:07 -1297.950749 0.024950 BFGS: 8673 17:59:07 -1297.950749 0.024950 BFGS: 8674 17:59:07 -1297.950771 0.024949 BFGS: 8675 17:59:07 -1297.950744 0.024950 BFGS: 8676 17:59:07 -1297.950748 0.024950 BFGS: 8677 17:59:07 -1297.950746 0.024950 BFGS: 8678 17:59:08 -1297.950747 0.024950 BFGS: 8679 17:59:08 -1297.950751 0.024950 BFGS: 8680 17:59:08 -1297.950750 0.024950 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0.024950 BFGS: 8705 17:59:11 -1297.950773 0.024949 BFGS: 8706 17:59:12 -1297.950767 0.024949 BFGS: 8707 17:59:12 -1297.950745 0.024950 BFGS: 8708 17:59:12 -1297.950751 0.024950 BFGS: 8709 17:59:12 -1297.950749 0.024950 BFGS: 8710 17:59:12 -1297.950751 0.024950 BFGS: 8711 17:59:12 -1297.950750 0.024950 BFGS: 8712 17:59:12 -1297.950750 0.024950 BFGS: 8713 17:59:13 -1297.950747 0.024950 BFGS: 8714 17:59:13 -1297.950749 0.024950 BFGS: 8715 17:59:13 -1297.950751 0.024950 BFGS: 8716 17:59:13 -1297.950749 0.024950 BFGS: 8717 17:59:13 -1297.950749 0.024950 BFGS: 8718 17:59:13 -1297.950748 0.024950 BFGS: 8719 17:59:13 -1297.950752 0.024950 BFGS: 8720 17:59:14 -1297.950745 0.024950 BFGS: 8721 17:59:14 -1297.950750 0.024950 BFGS: 8722 17:59:14 -1297.950752 0.024950 BFGS: 8723 17:59:14 -1297.950748 0.024950 BFGS: 8724 17:59:14 -1297.950775 0.024949 BFGS: 8725 17:59:14 -1297.950743 0.024950 BFGS: 8726 17:59:14 -1297.950750 0.024950 BFGS: 8727 17:59:15 -1297.950750 0.024950 BFGS: 8728 17:59:15 -1297.950748 0.024950 BFGS: 8729 17:59:15 -1297.950750 0.024950 BFGS: 8730 17:59:15 -1297.950748 0.024950 BFGS: 8731 17:59:15 -1297.950752 0.024950 BFGS: 8732 17:59:15 -1297.950746 0.024950 BFGS: 8733 17:59:15 -1297.950749 0.024950 BFGS: 8734 17:59:16 -1297.950750 0.024950 BFGS: 8735 17:59:16 -1297.950749 0.024950 BFGS: 8736 17:59:16 -1297.950751 0.024950 BFGS: 8737 17:59:16 -1297.950746 0.024950 BFGS: 8738 17:59:16 -1297.950774 0.024949 BFGS: 8739 17:59:16 -1297.950742 0.024950 BFGS: 8740 17:59:16 -1297.950752 0.024950 BFGS: 8741 17:59:17 -1297.950750 0.024950 BFGS: 8742 17:59:17 -1297.950749 0.024950 BFGS: 8743 17:59:17 -1297.950772 0.024949 BFGS: 8744 17:59:17 -1297.950743 0.024950 BFGS: 8745 17:59:17 -1297.950749 0.024950 BFGS: 8746 17:59:17 -1297.950750 0.024950 BFGS: 8747 17:59:17 -1297.950751 0.024950 BFGS: 8748 17:59:18 -1297.950754 0.024950 BFGS: 8749 17:59:18 -1297.950744 0.024950 BFGS: 8750 17:59:18 -1297.950755 0.024950 BFGS: 8751 17:59:18 -1297.950746 0.024950 BFGS: 8752 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0.024950 BFGS: 8800 17:59:25 -1297.950752 0.024950 BFGS: 8801 17:59:25 -1297.950749 0.024950 BFGS: 8802 17:59:25 -1297.950752 0.024950 BFGS: 8803 17:59:25 -1297.950750 0.024950 BFGS: 8804 17:59:25 -1297.950775 0.024949 BFGS: 8805 17:59:26 -1297.950744 0.024950 BFGS: 8806 17:59:26 -1297.950752 0.024950 BFGS: 8807 17:59:26 -1297.950748 0.024950 BFGS: 8808 17:59:26 -1297.950752 0.024950 BFGS: 8809 17:59:26 -1297.950749 0.024950 BFGS: 8810 17:59:26 -1297.950771 0.024949 BFGS: 8811 17:59:26 -1297.950746 0.024950 BFGS: 8812 17:59:27 -1297.950749 0.024950 BFGS: 8813 17:59:27 -1297.950749 0.024950 BFGS: 8814 17:59:27 -1297.950748 0.024950 BFGS: 8815 17:59:27 -1297.950751 0.024950 BFGS: 8816 17:59:27 -1297.950747 0.024950 BFGS: 8817 17:59:27 -1297.950751 0.024950 BFGS: 8818 17:59:27 -1297.950749 0.024950 BFGS: 8819 17:59:28 -1297.950749 0.024950 BFGS: 8820 17:59:28 -1297.950750 0.024950 BFGS: 8821 17:59:28 -1297.950752 0.024950 BFGS: 8822 17:59:28 -1297.950750 0.024950 BFGS: 8823 17:59:28 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18:01:38 -1297.950750 0.024950 BFGS: 9798 18:01:38 -1297.950745 0.024950 BFGS: 9799 18:01:38 -1297.950753 0.024950 BFGS: 9800 18:01:38 -1297.950751 0.024950 BFGS: 9801 18:01:38 -1297.950751 0.024950 BFGS: 9802 18:01:39 -1297.950754 0.024950 BFGS: 9803 18:01:39 -1297.950747 0.024950 BFGS: 9804 18:01:39 -1297.950753 0.024950 BFGS: 9805 18:01:39 -1297.950749 0.024950 BFGS: 9806 18:01:39 -1297.950752 0.024950 BFGS: 9807 18:01:39 -1297.950748 0.024950 BFGS: 9808 18:01:39 -1297.950752 0.024950 BFGS: 9809 18:01:39 -1297.950746 0.024950 BFGS: 9810 18:01:40 -1297.950754 0.024950 BFGS: 9811 18:01:40 -1297.950749 0.024950 BFGS: 9812 18:01:40 -1297.950774 0.024949 BFGS: 9813 18:01:40 -1297.950742 0.024950 BFGS: 9814 18:01:40 -1297.950752 0.024950 BFGS: 9815 18:01:40 -1297.950773 0.024949 BFGS: 9816 18:01:40 -1297.950750 0.024950 BFGS: 9817 18:01:40 -1297.950752 0.024950 BFGS: 9818 18:01:41 -1297.950750 0.024950 BFGS: 9819 18:01:41 -1297.950774 0.024949 BFGS: 9820 18:01:41 -1297.950749 0.024950 BFGS: 9821 18:01:41 -1297.950752 0.024950 BFGS: 9822 18:01:41 -1297.950750 0.024950 BFGS: 9823 18:01:41 -1297.950754 0.024950 BFGS: 9824 18:01:41 -1297.950752 0.024950 BFGS: 9825 18:01:41 -1297.950751 0.024950 BFGS: 9826 18:01:42 -1297.950747 0.024950 BFGS: 9827 18:01:42 -1297.950753 0.024950 BFGS: 9828 18:01:42 -1297.950745 0.024950 BFGS: 9829 18:01:42 -1297.950753 0.024950 BFGS: 9830 18:01:42 -1297.950772 0.024949 BFGS: 9831 18:01:42 -1297.950747 0.024950 BFGS: 9832 18:01:42 -1297.950752 0.024950 BFGS: 9833 18:01:43 -1297.950751 0.024950 BFGS: 9834 18:01:43 -1297.950773 0.024949 BFGS: 9835 18:01:43 -1297.950748 0.024950 BFGS: 9836 18:01:43 -1297.950771 0.024949 BFGS: 9837 18:01:43 -1297.950750 0.024950 BFGS: 9838 18:01:43 -1297.950747 0.024950 BFGS: 9839 18:01:43 -1297.950753 0.024950 BFGS: 9840 18:01:43 -1297.950751 0.024950 BFGS: 9841 18:01:44 -1297.950753 0.024950 BFGS: 9842 18:01:44 -1297.950748 0.024950 BFGS: 9843 18:01:44 -1297.950752 0.024950 BFGS: 9844 18:01:44 -1297.950746 0.024950 BFGS: 9845 18:01:44 -1297.950749 0.024950 BFGS: 9846 18:01:44 -1297.950749 0.024950 BFGS: 9847 18:01:44 -1297.950749 0.024950 BFGS: 9848 18:01:44 -1297.950747 0.024950 BFGS: 9849 18:01:45 -1297.950751 0.024950 BFGS: 9850 18:01:45 -1297.950751 0.024950 BFGS: 9851 18:01:45 -1297.950774 0.024949 BFGS: 9852 18:01:45 -1297.950765 0.024949 BFGS: 9853 18:01:45 -1297.950751 0.024950 BFGS: 9854 18:01:45 -1297.950748 0.024950 BFGS: 9855 18:01:45 -1297.950753 0.024950 BFGS: 9856 18:01:45 -1297.950751 0.024950 BFGS: 9857 18:01:46 -1297.950751 0.024950 BFGS: 9858 18:01:46 -1297.950751 0.024950 BFGS: 9859 18:01:46 -1297.950753 0.024950 BFGS: 9860 18:01:46 -1297.950746 0.024950 BFGS: 9861 18:01:46 -1297.950774 0.024949 BFGS: 9862 18:01:46 -1297.950747 0.024950 BFGS: 9863 18:01:46 -1297.950751 0.024950 BFGS: 9864 18:01:47 -1297.950753 0.024950 BFGS: 9865 18:01:47 -1297.950750 0.024950 BFGS: 9866 18:01:47 -1297.950753 0.024950 BFGS: 9867 18:01:47 -1297.950750 0.024950 BFGS: 9868 18:01:47 -1297.950752 0.024950 BFGS: 9869 18:01:47 -1297.950769 0.024949 BFGS: 9870 18:01:47 -1297.950744 0.024950 BFGS: 9871 18:01:47 -1297.950752 0.024950 BFGS: 9872 18:01:48 -1297.950751 0.024950 BFGS: 9873 18:01:48 -1297.950753 0.024950 BFGS: 9874 18:01:48 -1297.950749 0.024950 BFGS: 9875 18:01:48 -1297.950751 0.024950 BFGS: 9876 18:01:48 -1297.950749 0.024950 BFGS: 9877 18:01:48 -1297.950751 0.024950 BFGS: 9878 18:01:48 -1297.950745 0.024950 BFGS: 9879 18:01:48 -1297.950751 0.024950 BFGS: 9880 18:01:49 -1297.950748 0.024950 BFGS: 9881 18:01:49 -1297.950774 0.024949 BFGS: 9882 18:01:49 -1297.950746 0.024950 BFGS: 9883 18:01:49 -1297.950753 0.024950 BFGS: 9884 18:01:49 -1297.950751 0.024950 BFGS: 9885 18:01:49 -1297.950750 0.024950 BFGS: 9886 18:01:49 -1297.950752 0.024950 BFGS: 9887 18:01:49 -1297.950771 0.024949 BFGS: 9888 18:01:50 -1297.950747 0.024950 BFGS: 9889 18:01:50 -1297.950753 0.024950 BFGS: 9890 18:01:50 -1297.950751 0.024950 BFGS: 9891 18:01:50 -1297.950751 0.024950 BFGS: 9892 18:01:50 -1297.950751 0.024950 BFGS: 9893 18:01:50 -1297.950753 0.024950 BFGS: 9894 18:01:50 -1297.950746 0.024950 BFGS: 9895 18:01:51 -1297.950751 0.024950 BFGS: 9896 18:01:51 -1297.950748 0.024950 BFGS: 9897 18:01:51 -1297.950753 0.024950 BFGS: 9898 18:01:51 -1297.950748 0.024950 BFGS: 9899 18:01:51 -1297.950752 0.024950 BFGS: 9900 18:01:51 -1297.950748 0.024950 BFGS: 9901 18:01:51 -1297.950749 0.024950 BFGS: 9902 18:01:51 -1297.950748 0.024950 BFGS: 9903 18:01:52 -1297.950752 0.024950 BFGS: 9904 18:01:52 -1297.950749 0.024950 BFGS: 9905 18:01:52 -1297.950750 0.024950 BFGS: 9906 18:01:52 -1297.950746 0.024950 BFGS: 9907 18:01:52 -1297.950749 0.024950 BFGS: 9908 18:01:52 -1297.950753 0.024950 BFGS: 9909 18:01:52 -1297.950771 0.024949 BFGS: 9910 18:01:52 -1297.950749 0.024950 BFGS: 9911 18:01:53 -1297.950774 0.024949 BFGS: 9912 18:01:53 -1297.950751 0.024950 BFGS: 9913 18:01:53 -1297.950753 0.024950 BFGS: 9914 18:01:53 -1297.950752 0.024950 BFGS: 9915 18:01:53 -1297.950751 0.024950 BFGS: 9916 18:01:53 -1297.950753 0.024950 BFGS: 9917 18:01:53 -1297.950752 0.024950 BFGS: 9918 18:01:53 -1297.950746 0.024950 BFGS: 9919 18:01:54 -1297.950750 0.024950 BFGS: 9920 18:01:54 -1297.950751 0.024950 BFGS: 9921 18:01:54 -1297.950751 0.024950 BFGS: 9922 18:01:54 -1297.950747 0.024950 BFGS: 9923 18:01:54 -1297.950751 0.024950 BFGS: 9924 18:01:54 -1297.950751 0.024950 BFGS: 9925 18:01:54 -1297.950750 0.024950 BFGS: 9926 18:01:55 -1297.950749 0.024950 BFGS: 9927 18:01:55 -1297.950750 0.024950 BFGS: 9928 18:01:55 -1297.950749 0.024950 BFGS: 9929 18:01:55 -1297.950752 0.024950 BFGS: 9930 18:01:55 -1297.950751 0.024950 BFGS: 9931 18:01:55 -1297.950749 0.024950 BFGS: 9932 18:01:55 -1297.950772 0.024949 BFGS: 9933 18:01:55 -1297.950745 0.024950 BFGS: 9934 18:01:56 -1297.950751 0.024950 BFGS: 9935 18:01:56 -1297.950750 0.024950 BFGS: 9936 18:01:56 -1297.950752 0.024950 BFGS: 9937 18:01:56 -1297.950750 0.024950 BFGS: 9938 18:01:56 -1297.950751 0.024950 BFGS: 9939 18:01:56 -1297.950749 0.024950 BFGS: 9940 18:01:56 -1297.950752 0.024950 BFGS: 9941 18:01:56 -1297.950745 0.024950 BFGS: 9942 18:01:57 -1297.950751 0.024950 BFGS: 9943 18:01:57 -1297.950748 0.024950 BFGS: 9944 18:01:57 -1297.950753 0.024950 BFGS: 9945 18:01:57 -1297.950748 0.024950 BFGS: 9946 18:01:57 -1297.950753 0.024950 BFGS: 9947 18:01:57 -1297.950749 0.024950 BFGS: 9948 18:01:57 -1297.950752 0.024950 BFGS: 9949 18:01:57 -1297.950748 0.024950 BFGS: 9950 18:01:58 -1297.950751 0.024950 BFGS: 9951 18:01:58 -1297.950747 0.024950 BFGS: 9952 18:01:58 -1297.950753 0.024950 BFGS: 9953 18:01:58 -1297.950748 0.024950 BFGS: 9954 18:01:58 -1297.950751 0.024950 BFGS: 9955 18:01:58 -1297.950749 0.024950 BFGS: 9956 18:01:58 -1297.950752 0.024950 BFGS: 9957 18:01:59 -1297.950748 0.024950 BFGS: 9958 18:01:59 -1297.950752 0.024950 BFGS: 9959 18:01:59 -1297.950747 0.024950 BFGS: 9960 18:01:59 -1297.950753 0.024950 BFGS: 9961 18:01:59 -1297.950748 0.024950 BFGS: 9962 18:01:59 -1297.950751 0.024950 BFGS: 9963 18:01:59 -1297.950749 0.024950 BFGS: 9964 18:01:59 -1297.950754 0.024950 BFGS: 9965 18:02:00 -1297.950747 0.024950 BFGS: 9966 18:02:00 -1297.950755 0.024950 BFGS: 9967 18:02:00 -1297.950750 0.024950 BFGS: 9968 18:02:00 -1297.950750 0.024950 BFGS: 9969 18:02:00 -1297.950750 0.024950 BFGS: 9970 18:02:00 -1297.950754 0.024950 BFGS: 9971 18:02:00 -1297.950744 0.024950 BFGS: 9972 18:02:00 -1297.950752 0.024950 BFGS: 9973 18:02:01 -1297.950752 0.024950 BFGS: 9974 18:02:01 -1297.950749 0.024950 BFGS: 9975 18:02:01 -1297.950751 0.024950 BFGS: 9976 18:02:01 -1297.950748 0.024950 BFGS: 9977 18:02:01 -1297.950749 0.024950 BFGS: 9978 18:02:01 -1297.950771 0.024949 BFGS: 9979 18:02:01 -1297.950768 0.024949 BFGS: 9980 18:02:01 -1297.950752 0.024950 BFGS: 9981 18:02:02 -1297.950753 0.024950 BFGS: 9982 18:02:02 -1297.950750 0.024950 BFGS: 9983 18:02:02 -1297.950748 0.024950 BFGS: 9984 18:02:02 -1297.950748 0.024950 BFGS: 9985 18:02:02 -1297.950750 0.024950 BFGS: 9986 18:02:02 -1297.950746 0.024950 BFGS: 9987 18:02:02 -1297.950750 0.024950 BFGS: 9988 18:02:03 -1297.950746 0.024950 BFGS: 9989 18:02:03 -1297.950751 0.024950 BFGS: 9990 18:02:03 -1297.950745 0.024950 BFGS: 9991 18:02:03 -1297.950750 0.024950 BFGS: 9992 18:02:03 -1297.950748 0.024950 BFGS: 9993 18:02:03 -1297.950746 0.024950 BFGS: 9994 18:02:03 -1297.950771 0.024949 BFGS: 9995 18:02:03 -1297.950745 0.024950 BFGS: 9996 18:02:04 -1297.950750 0.024950 BFGS: 9997 18:02:04 -1297.950745 0.024950 BFGS: 9998 18:02:04 -1297.950750 0.024950 BFGS: 9999 18:02:04 -1297.950748 0.024950 BFGS: 10000 18:02:04 -1297.950746 0.024950 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.013075103555132578 eV/Angstrom Maximum stress component: 0.00225998196841675 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', '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 = [[0.01510138 0.84785396 0.59470896] [0.98489862 0.15214604 0.09470896] [0.51510138 0.65214604 0.59470896] [0.48489862 0.34785396 0.09470896] [0.31348802 0.0830652 0.38904879] [0.68651198 0.9169348 0.88904879] [0.81348802 0.4169348 0.38904879] [0.18651198 0.5830652 0.88904879] [0.3633623 0.33942501 0.5728906 ] [0.6366377 0.66057499 0.0728906 ] [0.8633623 0.16057499 0.5728906 ] [0.1366377 0.83942501 0.0728906 ] [0.19795861 0.67416885 0.33507517] [0.80204139 0.32583115 0.83507517] [0.69795861 0.82583115 0.33507517] [0.30204139 0.17416885 0.83507517] [0.25007275 0.73713452 0.50720481] [0.74992725 0.26286548 0.00720481] [0.75007275 0.76286548 0.50720481] [0.24992725 0.23713452 0.00720481] [0.55407294 0.47952773 0.52284837] [0.44592706 0.52047227 0.02284837] [0.05407294 0.02047227 0.52284837] [0.94592706 0.97952773 0.02284837] [0.12621314 0.13602102 0.25237414] [0.87378686 0.86397898 0.75237414] [0.62621314 0.36397898 0.25237414] [0.37378686 0.63602102 0.75237414] [0.02760192 0.53428039 0.34044505] [0.97239808 0.46571961 0.84044505] [0.52760192 0.96571961 0.34044505] [0.47239808 0.03428039 0.84044505] [0.03084999 0.30836672 0.5081011 ] [0.96915001 0.69163328 0.0081011 ] [0.53084999 0.19163328 0.5081011 ] [0.46915001 0.80836672 0.0081011 ] [0.00467223 0.79770421 0.24470395] [0.99532777 0.20229579 0.74470395] [0.50467223 0.70229579 0.24470395] [0.49532777 0.29770421 0.74470395]] cellpar = Cell([4.9699339522463895, 9.844583254026157, 9.476138185318668]) forces = [[-0.00013719 0.00288866 0.00623753] [ 0.00013719 -0.00288866 0.00623753] [-0.00013719 -0.00288866 0.00623753] [ 0.00013719 0.00288866 0.00623753] [ 0.01032766 0.00275342 -0.00258002] [-0.01032766 -0.00275342 -0.00258002] [ 0.01032766 -0.00275342 -0.00258002] [-0.01032766 0.00275342 -0.00258002] [ 0.01100929 0.00095659 0.0008693 ] [-0.01100929 -0.00095659 0.0008693 ] [ 0.01100929 -0.00095659 0.0008693 ] [-0.01100929 0.00095659 0.0008693 ] [-0.00680618 -0.00272326 -0.00647094] [ 0.00680618 0.00272326 -0.00647094] [-0.00680618 0.00272326 -0.00647094] [ 0.00680618 -0.00272326 -0.00647094] [-0.00599532 0.0130751 0.00230762] [ 0.00599532 -0.0130751 0.00230762] [-0.00599532 -0.0130751 0.00230762] [ 0.00599532 0.0130751 0.00230762] [ 0.00430356 -0.00126485 0.0005999 ] [-0.00430356 0.00126485 0.0005999 ] [ 0.00430356 0.00126485 0.0005999 ] [-0.00430356 -0.00126485 0.0005999 ] [-0.00600806 -0.00318423 0.00309689] [ 0.00600806 0.00318423 0.00309689] [-0.00600806 0.00318423 0.00309689] [ 0.00600806 -0.00318423 0.00309689] [-0.00494219 -0.01025496 -0.00453905] [ 0.00494219 0.01025496 -0.00453905] [-0.00494219 0.01025496 -0.00453905] [ 0.00494219 -0.01025496 -0.00453905] [ 0.00463556 0.00272137 0.00086166] [-0.00463556 -0.00272137 0.00086166] [ 0.00463556 -0.00272137 0.00086166] [-0.00463556 0.00272137 0.00086166] [-0.00400393 0.00112861 -0.00038289] [ 0.00400393 -0.00112861 -0.00038289] [-0.00400393 -0.00112861 -0.00038289] [ 0.00400393 0.00112861 -0.00038289]] stress = [-0.00075467 -0.00076863 -0.00225998 0. 0. 0. ] energy per atom = -32.44876864984002 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0