element(s): ['O', 'Si'] AFLOW prototype label: A2B_oF48_70_ce_f Parameter names: ['a', 'b/a', 'c/a', 'x2', 'y3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.9525', '2.0629865', '0.21895002', '0.74086936', '0.93730469'] model name: Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Si'] representative atom coordinates = [[0.125 0.125 0.125 ] [0.38413064 0. 0. ] [0. 0.18769531 0. ]] spacegroup = 70 cell = [[7.9525, 0, 0], [0, 16.4059, 0], [0, 0, 1.7412]] ========================================= Step Time Energy fmax BFGS: 0 18:19:24 357.415016 36.2166 BFGS: 1 18:19:24 351.311400 36.3429 BFGS: 2 18:19:24 347.053711 36.2534 BFGS: 3 18:19:24 343.301398 36.1013 BFGS: 4 18:19:24 339.780182 35.9196 BFGS: 5 18:19:24 336.386798 35.7207 BFGS: 6 18:19:24 333.070067 35.5109 BFGS: 7 18:19:24 329.800450 35.2933 BFGS: 8 18:19:24 326.559320 35.0704 BFGS: 9 18:19:25 323.334306 34.8434 BFGS: 10 18:19:25 320.116908 34.6135 BFGS: 11 18:19:25 316.901213 34.3814 BFGS: 12 18:19:25 313.683105 34.1475 BFGS: 13 18:19:25 310.459752 33.9124 BFGS: 14 18:19:25 307.229263 33.6761 BFGS: 15 18:19:25 303.990443 33.4391 BFGS: 16 18:19:25 300.742625 33.2012 BFGS: 17 18:19:25 297.485553 32.9628 BFGS: 18 18:19:25 294.219297 32.7237 BFGS: 19 18:19:25 290.944339 32.4839 BFGS: 20 18:19:25 287.661281 32.2437 BFGS: 21 18:19:25 284.370792 32.0032 BFGS: 22 18:19:25 281.073688 31.7624 BFGS: 23 18:19:25 277.770918 31.5214 BFGS: 24 18:19:25 274.481934 31.2816 BFGS: 25 18:19:25 271.268758 31.0475 BFGS: 26 18:19:25 268.127071 30.8186 BFGS: 27 18:19:25 265.052882 30.5949 BFGS: 28 18:19:26 262.042502 30.3758 BFGS: 29 18:19:26 259.092514 30.1612 BFGS: 30 18:19:26 256.199763 29.9509 BFGS: 31 18:19:27 253.361054 29.7446 BFGS: 32 18:19:27 250.573309 29.5423 BFGS: 33 18:19:27 247.833921 29.3436 BFGS: 34 18:19:27 245.140548 29.1480 BFGS: 35 18:19:28 242.491098 28.9553 BFGS: 36 18:19:28 239.883638 28.7657 BFGS: 37 18:19:29 237.316252 28.5792 BFGS: 38 18:19:29 234.787133 28.3957 BFGS: 39 18:19:30 232.294582 28.2149 BFGS: 40 18:19:30 229.836998 28.0368 BFGS: 41 18:19:31 227.412895 27.8609 BFGS: 42 18:19:31 225.020954 27.6875 BFGS: 43 18:19:31 222.659828 27.5166 BFGS: 44 18:19:32 220.328228 27.3480 BFGS: 45 18:19:32 218.024933 27.1818 BFGS: 46 18:19:33 215.748780 27.0179 BFGS: 47 18:19:33 213.498668 26.8562 BFGS: 48 18:19:34 211.273545 26.6967 BFGS: 49 18:19:34 209.072410 26.5392 BFGS: 50 18:19:34 206.894307 26.3839 BFGS: 51 18:19:35 204.738329 26.2306 BFGS: 52 18:19:35 202.603650 26.0792 BFGS: 53 18:19:36 200.489490 25.9298 BFGS: 54 18:19:37 198.394787 25.7824 BFGS: 55 18:19:37 196.318632 25.6367 BFGS: 56 18:19:38 194.260332 25.4930 BFGS: 57 18:19:38 192.219184 25.3510 BFGS: 58 18:19:39 190.194516 25.2108 BFGS: 59 18:19:39 188.185681 25.0725 BFGS: 60 18:19:40 186.192017 24.9368 BFGS: 61 18:19:40 184.212791 24.8027 BFGS: 62 18:19:41 182.247429 24.6702 BFGS: 63 18:19:41 180.295377 24.5394 BFGS: 64 18:19:42 178.356102 24.4102 BFGS: 65 18:19:43 176.429092 24.2826 BFGS: 66 18:19:43 174.513844 24.1565 BFGS: 67 18:19:44 172.609875 24.0319 BFGS: 68 18:19:45 170.716730 23.9087 BFGS: 69 18:19:46 168.833978 23.7869 BFGS: 70 18:19:48 166.961201 23.6666 BFGS: 71 18:19:49 165.097998 23.5474 BFGS: 72 18:19:49 163.243908 23.4290 BFGS: 73 18:19:50 161.398491 23.3110 BFGS: 74 18:19:52 159.561495 23.1939 BFGS: 75 18:19:53 157.732615 23.0778 BFGS: 76 18:19:53 155.911565 22.9625 BFGS: 77 18:19:54 154.098082 22.8480 BFGS: 78 18:19:55 152.291924 22.7341 BFGS: 79 18:19:57 150.492868 22.6207 BFGS: 80 18:19:58 148.700714 22.5078 BFGS: 81 18:19:59 146.915281 22.3952 BFGS: 82 18:20:00 145.136409 22.2829 BFGS: 83 18:20:00 143.363954 22.1707 BFGS: 84 18:20:01 141.597791 22.0587 BFGS: 85 18:20:02 139.837811 21.9467 BFGS: 86 18:20:04 138.083923 21.8346 BFGS: 87 18:20:05 136.335978 21.7223 BFGS: 88 18:20:07 134.593749 21.6099 BFGS: 89 18:20:08 132.857180 21.4972 BFGS: 90 18:20:09 131.126222 21.3843 BFGS: 91 18:20:10 129.400835 21.2710 BFGS: 92 18:20:11 127.680983 21.1574 BFGS: 93 18:20:13 125.966639 21.0435 BFGS: 94 18:20:13 124.257775 20.9291 BFGS: 95 18:20:14 122.554372 20.8143 BFGS: 96 18:20:14 120.856409 20.6991 BFGS: 97 18:20:15 119.163872 20.5835 BFGS: 98 18:20:15 117.476746 20.4675 BFGS: 99 18:20:17 115.795021 20.3510 BFGS: 100 18:20:17 114.118686 20.2341 BFGS: 101 18:20:18 112.447735 20.1167 BFGS: 102 18:20:18 110.782168 19.9984 BFGS: 103 18:20:19 109.122048 19.8794 BFGS: 104 18:20:19 107.467407 19.7599 BFGS: 105 18:20:20 105.818240 19.6399 BFGS: 106 18:20:21 104.174552 19.5194 BFGS: 107 18:20:22 102.536346 19.3984 BFGS: 108 18:20:23 100.903628 19.2768 BFGS: 109 18:20:23 99.276407 19.1548 BFGS: 110 18:20:24 97.654689 19.0323 BFGS: 111 18:20:25 96.038479 18.9092 BFGS: 112 18:20:25 94.427839 18.7857 BFGS: 113 18:20:25 92.822788 18.6616 BFGS: 114 18:20:26 91.223327 18.5369 BFGS: 115 18:20:27 89.629473 18.4117 BFGS: 116 18:20:28 88.041246 18.2859 BFGS: 117 18:20:28 86.463023 18.1599 BFGS: 118 18:20:28 84.901299 18.0344 BFGS: 119 18:20:29 83.355916 17.9089 BFGS: 120 18:20:30 81.826664 17.7836 BFGS: 121 18:20:30 80.313390 17.6585 BFGS: 122 18:20:31 78.815916 17.5338 BFGS: 123 18:20:31 77.334061 17.4093 BFGS: 124 18:20:31 75.867645 17.2851 BFGS: 125 18:20:32 74.416495 17.1612 BFGS: 126 18:20:32 72.980442 17.0377 BFGS: 127 18:20:33 71.559322 16.9147 BFGS: 128 18:20:33 70.152998 16.7920 BFGS: 129 18:20:34 68.761277 16.6698 BFGS: 130 18:20:34 67.383910 16.5480 BFGS: 131 18:20:34 66.020738 16.4266 BFGS: 132 18:20:34 64.671613 16.3055 BFGS: 133 18:20:35 63.336377 16.1849 BFGS: 134 18:20:37 62.014616 16.0646 BFGS: 135 18:20:39 60.706218 15.9446 BFGS: 136 18:20:41 59.411081 15.8249 BFGS: 137 18:20:41 58.129103 15.7056 BFGS: 138 18:20:42 56.860162 15.5871 BFGS: 139 18:20:43 55.604118 15.4690 BFGS: 140 18:20:43 54.360868 15.3512 BFGS: 141 18:20:44 53.130317 15.2338 BFGS: 142 18:20:44 51.912360 15.1168 BFGS: 143 18:20:45 50.706903 15.0001 BFGS: 144 18:20:45 49.513853 14.8838 BFGS: 145 18:20:46 48.333115 14.7680 BFGS: 146 18:20:46 47.164590 14.6525 BFGS: 147 18:20:47 46.008179 14.5375 BFGS: 148 18:20:47 44.863781 14.4229 BFGS: 149 18:20:48 43.731293 14.3087 BFGS: 150 18:20:48 42.610611 14.1949 BFGS: 151 18:20:49 41.501634 14.0817 BFGS: 152 18:20:49 40.404256 13.9688 BFGS: 153 18:20:50 39.318373 13.8565 BFGS: 154 18:20:50 38.243883 13.7446 BFGS: 155 18:20:51 37.180681 13.6332 BFGS: 156 18:20:51 36.128662 13.5223 BFGS: 157 18:20:52 35.087724 13.4120 BFGS: 158 18:20:53 34.057749 13.3021 BFGS: 159 18:20:53 33.038633 13.1927 BFGS: 160 18:20:54 32.030280 13.0839 BFGS: 161 18:20:54 31.032588 12.9756 BFGS: 162 18:20:55 30.045456 12.8678 BFGS: 163 18:20:55 29.068783 12.7606 BFGS: 164 18:20:56 28.102468 12.6539 BFGS: 165 18:20:57 27.146410 12.5478 BFGS: 166 18:20:57 26.200509 12.4423 BFGS: 167 18:20:58 25.264627 12.3378 BFGS: 168 18:20:58 24.338618 12.2339 BFGS: 169 18:20:58 23.422383 12.1306 BFGS: 170 18:20:59 22.515812 12.0279 BFGS: 171 18:20:59 21.618801 11.9259 BFGS: 172 18:21:00 20.731241 11.8245 BFGS: 173 18:21:00 19.853034 11.7236 BFGS: 174 18:21:01 18.984088 11.6234 BFGS: 175 18:21:01 18.124312 11.5237 BFGS: 176 18:21:02 17.273616 11.4246 BFGS: 177 18:21:03 16.431910 11.3262 BFGS: 178 18:21:04 15.599106 11.2283 BFGS: 179 18:21:04 14.775115 11.1311 BFGS: 180 18:21:05 13.959850 11.0344 BFGS: 181 18:21:05 13.153224 10.9384 BFGS: 182 18:21:05 12.355151 10.8429 BFGS: 183 18:21:06 11.565545 10.7481 BFGS: 184 18:21:06 10.784323 10.6538 BFGS: 185 18:21:06 10.011400 10.5602 BFGS: 186 18:21:06 9.246693 10.4672 BFGS: 187 18:21:07 8.490122 10.3747 BFGS: 188 18:21:07 7.741600 10.2832 BFGS: 189 18:21:07 7.001097 10.1922 BFGS: 190 18:21:07 6.268590 10.1017 BFGS: 191 18:21:08 5.543985 10.0119 BFGS: 192 18:21:08 4.827193 9.9226 BFGS: 193 18:21:09 4.118129 9.8338 BFGS: 194 18:21:09 3.416710 9.7457 BFGS: 195 18:21:09 2.722855 9.6581 BFGS: 196 18:21:10 2.036485 9.5710 BFGS: 197 18:21:10 1.357518 9.4845 BFGS: 198 18:21:11 0.685877 9.3986 BFGS: 199 18:21:11 0.021490 9.3131 BFGS: 200 18:21:12 -0.635715 9.2283 BFGS: 201 18:21:12 -1.285802 9.1441 BFGS: 202 18:21:12 -1.928836 9.0603 BFGS: 203 18:21:12 -2.564881 8.9769 BFGS: 204 18:21:13 -3.193998 8.8941 BFGS: 205 18:21:13 -3.816248 8.8117 BFGS: 206 18:21:14 -4.431691 8.7298 BFGS: 207 18:21:14 -5.040383 8.6484 BFGS: 208 18:21:14 -5.642380 8.5673 BFGS: 209 18:21:15 -6.237753 8.4868 BFGS: 210 18:21:15 -6.826562 8.4067 BFGS: 211 18:21:15 -7.408866 8.3271 BFGS: 212 18:21:16 -7.984717 8.2478 BFGS: 213 18:21:16 -8.554161 8.1690 BFGS: 214 18:21:17 -9.117246 8.0905 BFGS: 215 18:21:17 -9.674016 8.0124 BFGS: 216 18:21:17 -10.224515 7.9346 BFGS: 217 18:21:18 -10.768783 7.8572 BFGS: 218 18:21:18 -11.306861 7.7801 BFGS: 219 18:21:18 -11.838788 7.7033 BFGS: 220 18:21:19 -12.364607 7.6270 BFGS: 221 18:21:19 -12.884355 7.5511 BFGS: 222 18:21:19 -13.398067 7.4754 BFGS: 223 18:21:19 -13.905780 7.4000 BFGS: 224 18:21:19 -14.407529 7.3249 BFGS: 225 18:21:20 -14.903347 7.2500 BFGS: 226 18:21:20 -15.393269 7.1754 BFGS: 227 18:21:21 -15.877326 7.1010 BFGS: 228 18:21:21 -16.355549 7.0268 BFGS: 229 18:21:21 -16.827968 6.9528 BFGS: 230 18:21:21 -17.294614 6.8790 BFGS: 231 18:21:22 -17.755514 6.8055 BFGS: 232 18:21:23 -18.210698 6.7321 BFGS: 233 18:21:24 -18.660193 6.6589 BFGS: 234 18:21:24 -19.104027 6.5859 BFGS: 235 18:21:25 -19.542226 6.5131 BFGS: 236 18:21:26 -19.974831 6.4404 BFGS: 237 18:21:28 -20.401906 6.3680 BFGS: 238 18:21:29 -20.823469 6.2957 BFGS: 239 18:21:30 -21.239541 6.2236 BFGS: 240 18:21:30 -21.650144 6.1516 BFGS: 241 18:21:31 -22.055299 6.0798 BFGS: 242 18:21:32 -22.455028 6.0082 BFGS: 243 18:21:33 -22.849356 5.9368 BFGS: 244 18:21:34 -23.238304 5.8655 BFGS: 245 18:21:34 -23.621898 5.7944 BFGS: 246 18:21:35 -24.000162 5.7235 BFGS: 247 18:21:35 -24.373120 5.6527 BFGS: 248 18:21:36 -24.740799 5.5822 BFGS: 249 18:21:36 -25.103224 5.5118 BFGS: 250 18:21:37 -25.460419 5.4416 BFGS: 251 18:21:38 -25.812382 5.3716 BFGS: 252 18:21:38 -26.159143 5.3019 BFGS: 253 18:21:39 -26.500732 5.2323 BFGS: 254 18:21:39 -26.837180 5.1630 BFGS: 255 18:21:39 -27.168520 5.0939 BFGS: 256 18:21:40 -27.494785 5.0251 BFGS: 257 18:21:40 -27.816006 4.9566 BFGS: 258 18:21:41 -28.132217 4.8884 BFGS: 259 18:21:41 -28.443452 4.8204 BFGS: 260 18:21:41 -28.749725 4.7525 BFGS: 261 18:21:41 -29.051057 4.6848 BFGS: 262 18:21:42 -29.347480 4.6175 BFGS: 263 18:21:43 -29.639032 4.5505 BFGS: 264 18:21:43 -29.925753 4.4838 BFGS: 265 18:21:44 -30.207680 4.4176 BFGS: 266 18:21:44 -30.484855 4.3518 BFGS: 267 18:21:44 -30.757321 4.2864 BFGS: 268 18:21:45 -31.025119 4.2215 BFGS: 269 18:21:45 -31.288294 4.1570 BFGS: 270 18:21:46 -31.546891 4.0931 BFGS: 271 18:21:46 -31.800956 4.0298 BFGS: 272 18:21:46 -32.050545 3.9671 BFGS: 273 18:21:47 -32.295726 3.9050 BFGS: 274 18:21:47 -32.536549 3.8434 BFGS: 275 18:21:47 -32.773064 3.7825 BFGS: 276 18:21:47 -33.005324 3.7222 BFGS: 277 18:21:48 -33.233379 3.6626 BFGS: 278 18:21:48 -33.457284 3.6036 BFGS: 279 18:21:48 -33.677092 3.5453 BFGS: 280 18:21:48 -33.892861 3.4877 BFGS: 281 18:21:49 -34.104653 3.4309 BFGS: 282 18:21:49 -34.312527 3.3749 BFGS: 283 18:21:49 -34.516541 3.3196 BFGS: 284 18:21:49 -34.716754 3.2651 BFGS: 285 18:21:50 -34.913228 3.2114 BFGS: 286 18:21:50 -35.106023 3.1586 BFGS: 287 18:21:51 -35.295203 3.1067 BFGS: 288 18:21:51 -35.480831 3.0556 BFGS: 289 18:21:51 -35.662972 3.0054 BFGS: 290 18:21:51 -35.841690 2.9561 BFGS: 291 18:21:52 -36.017053 2.9077 BFGS: 292 18:21:52 -36.189127 2.8602 BFGS: 293 18:21:52 -36.357980 2.8138 BFGS: 294 18:21:52 -36.523681 2.7682 BFGS: 295 18:21:53 -36.686299 2.7237 BFGS: 296 18:21:53 -36.845904 2.6802 BFGS: 297 18:21:53 -37.002568 2.6376 BFGS: 298 18:21:53 -37.156360 2.5961 BFGS: 299 18:21:53 -37.307352 2.5556 BFGS: 300 18:21:53 -37.455617 2.5162 BFGS: 301 18:21:54 -37.601226 2.4778 BFGS: 302 18:21:54 -37.744253 2.4404 BFGS: 303 18:21:54 -37.884772 2.4041 BFGS: 304 18:21:55 -38.022854 2.3688 BFGS: 305 18:21:55 -38.158572 2.3346 BFGS: 306 18:21:55 -38.291996 2.3014 BFGS: 307 18:21:55 -38.423198 2.2693 BFGS: 308 18:21:56 -38.552252 2.2382 BFGS: 309 18:21:57 -38.679227 2.2081 BFGS: 310 18:21:57 -38.804192 2.1790 BFGS: 311 18:21:57 -38.927215 2.1509 BFGS: 312 18:21:58 -39.048363 2.1238 BFGS: 313 18:21:58 -39.167703 2.0976 BFGS: 314 18:21:58 -39.285298 2.0724 BFGS: 315 18:21:58 -39.401213 2.0481 BFGS: 316 18:21:59 -39.515508 2.0246 BFGS: 317 18:21:59 -39.628244 2.0021 BFGS: 318 18:21:59 -39.739479 1.9804 BFGS: 319 18:22:00 -39.849268 1.9595 BFGS: 320 18:22:00 -39.957666 1.9393 BFGS: 321 18:22:00 -40.064725 1.9199 BFGS: 322 18:22:00 -40.170494 1.9013 BFGS: 323 18:22:00 -40.275022 1.8833 BFGS: 324 18:22:00 -40.378353 1.8659 BFGS: 325 18:22:00 -40.480530 1.8492 BFGS: 326 18:22:00 -40.581594 1.8330 BFGS: 327 18:22:00 -40.681582 1.8173 BFGS: 328 18:22:00 -40.780523 1.8020 BFGS: 329 18:22:01 -40.878446 1.7872 BFGS: 330 18:22:01 -40.975384 1.7728 BFGS: 331 18:22:02 -41.071366 1.7589 BFGS: 332 18:22:02 -41.166419 1.7453 BFGS: 333 18:22:02 -41.260568 1.7320 BFGS: 334 18:22:02 -41.353835 1.7189 BFGS: 335 18:22:02 -41.446225 1.7058 BFGS: 336 18:22:03 -41.537755 1.6930 BFGS: 337 18:22:03 -41.628443 1.6805 BFGS: 338 18:22:03 -41.718309 1.6682 BFGS: 339 18:22:03 -41.807368 1.6562 BFGS: 340 18:22:04 -41.895636 1.6443 BFGS: 341 18:22:04 -41.983126 1.6326 BFGS: 342 18:22:04 -42.069853 1.6211 BFGS: 343 18:22:04 -42.155830 1.6098 BFGS: 344 18:22:05 -42.241070 1.5987 BFGS: 345 18:22:05 -42.325585 1.5877 BFGS: 346 18:22:06 -42.409390 1.5770 BFGS: 347 18:22:06 -42.492497 1.5664 BFGS: 348 18:22:07 -42.574917 1.5560 BFGS: 349 18:22:07 -42.656661 1.5457 BFGS: 350 18:22:07 -42.737740 1.5355 BFGS: 351 18:22:08 -42.818163 1.5255 BFGS: 352 18:22:08 -42.897942 1.5156 BFGS: 353 18:22:08 -42.977086 1.5058 BFGS: 354 18:22:08 -43.055605 1.4962 BFGS: 355 18:22:09 -43.133509 1.4867 BFGS: 356 18:22:09 -43.210807 1.4773 BFGS: 357 18:22:09 -43.287510 1.4680 BFGS: 358 18:22:09 -43.363626 1.4589 BFGS: 359 18:22:10 -43.439166 1.4499 BFGS: 360 18:22:10 -43.514138 1.4410 BFGS: 361 18:22:10 -43.588552 1.4322 BFGS: 362 18:22:11 -43.662418 1.4235 BFGS: 363 18:22:11 -43.735749 1.4151 BFGS: 364 18:22:11 -43.808557 1.4068 BFGS: 365 18:22:11 -43.880851 1.3986 BFGS: 366 18:22:11 -43.952640 1.3905 BFGS: 367 18:22:11 -44.023933 1.3825 BFGS: 368 18:22:12 -44.094737 1.3747 BFGS: 369 18:22:12 -44.165062 1.3669 BFGS: 370 18:22:12 -44.234915 1.3593 BFGS: 371 18:22:13 -44.304306 1.3517 BFGS: 372 18:22:13 -44.373242 1.3443 BFGS: 373 18:22:13 -44.441731 1.3369 BFGS: 374 18:22:14 -44.509782 1.3297 BFGS: 375 18:22:14 -44.577402 1.3225 BFGS: 376 18:22:15 -44.644599 1.3155 BFGS: 377 18:22:15 -44.711381 1.3085 BFGS: 378 18:22:16 -44.777755 1.3016 BFGS: 379 18:22:16 -44.843729 1.2948 BFGS: 380 18:22:16 -44.909310 1.2882 BFGS: 381 18:22:16 -44.974504 1.2816 BFGS: 382 18:22:16 -45.039319 1.2750 BFGS: 383 18:22:16 -45.103761 1.2686 BFGS: 384 18:22:16 -45.167837 1.2622 BFGS: 385 18:22:16 -45.231553 1.2560 BFGS: 386 18:22:16 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18:29:34 -71.473822 0.6420 BFGS: 2163 18:29:34 -71.482165 0.6392 BFGS: 2164 18:29:35 -71.490463 0.6364 BFGS: 2165 18:29:35 -71.498716 0.6336 BFGS: 2166 18:29:35 -71.506923 0.6308 BFGS: 2167 18:29:35 -71.515083 0.6279 BFGS: 2168 18:29:35 -71.523196 0.6250 BFGS: 2169 18:29:36 -71.531262 0.6220 BFGS: 2170 18:29:36 -71.539280 0.6191 BFGS: 2171 18:29:36 -71.547251 0.6161 BFGS: 2172 18:29:36 -71.555172 0.6131 BFGS: 2173 18:29:36 -71.563045 0.6100 BFGS: 2174 18:29:37 -71.570868 0.6070 BFGS: 2175 18:29:37 -71.578642 0.6039 BFGS: 2176 18:29:37 -71.586365 0.6008 BFGS: 2177 18:29:38 -71.594039 0.5976 BFGS: 2178 18:29:38 -71.601663 0.5945 BFGS: 2179 18:29:39 -71.609235 0.5913 BFGS: 2180 18:29:39 -71.616756 0.5881 BFGS: 2181 18:29:39 -71.624224 0.5848 BFGS: 2182 18:29:39 -71.631641 0.5816 BFGS: 2183 18:29:39 -71.639005 0.5783 BFGS: 2184 18:29:40 -71.646316 0.5749 BFGS: 2185 18:29:40 -71.653574 0.5716 BFGS: 2186 18:29:40 -71.660778 0.5682 BFGS: 2187 18:29:40 -71.667926 0.5648 BFGS: 2188 18:29:40 -71.675019 0.5613 BFGS: 2189 18:29:40 -71.682055 0.5579 BFGS: 2190 18:29:40 -71.689036 0.5543 BFGS: 2191 18:29:40 -71.695960 0.5508 BFGS: 2192 18:29:40 -71.702827 0.5472 BFGS: 2193 18:29:40 -71.709637 0.5436 BFGS: 2194 18:29:40 -71.716390 0.5400 BFGS: 2195 18:29:40 -71.723084 0.5363 BFGS: 2196 18:29:40 -71.729719 0.5326 BFGS: 2197 18:29:40 -71.736296 0.5289 BFGS: 2198 18:29:40 -71.742814 0.5251 BFGS: 2199 18:29:40 -71.749272 0.5213 BFGS: 2200 18:29:40 -71.755670 0.5174 BFGS: 2201 18:29:40 -71.762008 0.5136 BFGS: 2202 18:29:40 -71.768284 0.5097 BFGS: 2203 18:29:40 -71.774500 0.5057 BFGS: 2204 18:29:40 -71.780654 0.5017 BFGS: 2205 18:29:40 -71.786747 0.4977 BFGS: 2206 18:29:40 -71.792777 0.4936 BFGS: 2207 18:29:40 -71.798744 0.4895 BFGS: 2208 18:29:40 -71.804648 0.4854 BFGS: 2209 18:29:40 -71.810489 0.4812 BFGS: 2210 18:29:40 -71.816267 0.4770 BFGS: 2211 18:29:40 -71.821980 0.4728 BFGS: 2212 18:29:40 -71.827628 0.4685 BFGS: 2213 18:29:40 -71.833212 0.4641 BFGS: 2214 18:29:40 -71.838731 0.4597 BFGS: 2215 18:29:40 -71.844185 0.4553 BFGS: 2216 18:29:40 -71.849573 0.4508 BFGS: 2217 18:29:40 -71.854895 0.4463 BFGS: 2218 18:29:40 -71.860151 0.4418 BFGS: 2219 18:29:41 -71.865340 0.4420 BFGS: 2220 18:29:41 -71.870463 0.4423 BFGS: 2221 18:29:41 -71.875519 0.4426 BFGS: 2222 18:29:41 -71.880508 0.4428 BFGS: 2223 18:29:41 -71.885429 0.4431 BFGS: 2224 18:29:41 -71.890284 0.4433 BFGS: 2225 18:29:41 -71.895071 0.4436 BFGS: 2226 18:29:41 -71.899790 0.4438 BFGS: 2227 18:29:42 -71.904442 0.4440 BFGS: 2228 18:29:42 -71.909027 0.4442 BFGS: 2229 18:29:42 -71.913544 0.4443 BFGS: 2230 18:29:42 -71.917994 0.4445 BFGS: 2231 18:29:42 -71.922378 0.4447 BFGS: 2232 18:29:42 -71.926694 0.4448 BFGS: 2233 18:29:42 -71.930944 0.4449 BFGS: 2234 18:29:42 -71.935128 0.4450 BFGS: 2235 18:29:43 -71.939247 0.4451 BFGS: 2236 18:29:43 -71.943301 0.4452 BFGS: 2237 18:29:43 -71.947290 0.4452 BFGS: 2238 18:29:44 -71.951217 0.4453 BFGS: 2239 18:29:44 -71.955081 0.4453 BFGS: 2240 18:29:44 -71.958885 0.4453 BFGS: 2241 18:29:44 -71.962629 0.4452 BFGS: 2242 18:29:44 -71.966314 0.4452 BFGS: 2243 18:29:45 -71.969944 0.4451 BFGS: 2244 18:29:45 -71.973519 0.4450 BFGS: 2245 18:29:45 -71.977043 0.4449 BFGS: 2246 18:29:45 -71.980518 0.4448 BFGS: 2247 18:29:46 -71.983947 0.4446 BFGS: 2248 18:29:46 -71.987334 0.4444 BFGS: 2249 18:29:46 -71.990684 0.4441 BFGS: 2250 18:29:46 -71.994001 0.4439 BFGS: 2251 18:29:46 -71.997290 0.4436 BFGS: 2252 18:29:47 -72.000558 0.4432 BFGS: 2253 18:29:47 -72.003813 0.4428 BFGS: 2254 18:29:47 -72.007063 0.4424 BFGS: 2255 18:29:47 -72.010318 0.4419 BFGS: 2256 18:29:47 -72.013590 0.4413 BFGS: 2257 18:29:48 -72.016893 0.4407 BFGS: 2258 18:29:48 -72.020242 0.4401 BFGS: 2259 18:29:48 -72.023656 0.4393 BFGS: 2260 18:29:48 -72.027158 0.4385 BFGS: 2261 18:29:48 -72.030774 0.4376 BFGS: 2262 18:29:48 -72.034535 0.4365 BFGS: 2263 18:29:49 -72.038480 0.4354 BFGS: 2264 18:29:49 -72.042656 0.4341 BFGS: 2265 18:29:49 -72.047120 0.4326 BFGS: 2266 18:29:49 -72.051947 0.4309 BFGS: 2267 18:29:49 -72.057228 0.4290 BFGS: 2268 18:29:49 -72.063088 0.4268 BFGS: 2269 18:29:50 -72.069694 0.4242 BFGS: 2270 18:29:50 -72.077287 0.4211 BFGS: 2271 18:29:50 -72.086226 0.4173 BFGS: 2272 18:29:50 -72.097106 0.4125 BFGS: 2273 18:29:50 -72.111038 0.4060 BFGS: 2274 18:29:50 -72.125819 0.3987 BFGS: 2275 18:29:50 -72.139772 0.3918 BFGS: 2276 18:29:50 -72.153439 0.3853 BFGS: 2277 18:29:51 -72.167141 0.3791 BFGS: 2278 18:29:51 -72.181051 0.3732 BFGS: 2279 18:29:51 -72.195252 0.3675 BFGS: 2280 18:29:51 -72.209775 0.3621 BFGS: 2281 18:29:51 -72.224617 0.3569 BFGS: 2282 18:29:51 -72.238860 0.3522 BFGS: 2283 18:29:51 -72.252208 0.3480 BFGS: 2284 18:29:51 -72.264934 0.3442 BFGS: 2285 18:29:51 -72.277209 0.3407 BFGS: 2286 18:29:51 -72.289149 0.3375 BFGS: 2287 18:29:51 -72.300833 0.3344 BFGS: 2288 18:29:51 -72.312318 0.3315 BFGS: 2289 18:29:51 -72.323648 0.3287 BFGS: 2290 18:29:51 -72.334857 0.3260 BFGS: 2291 18:29:51 -72.345971 0.3234 BFGS: 2292 18:29:51 -72.357012 0.3209 BFGS: 2293 18:29:51 -72.367999 0.3184 BFGS: 2294 18:29:51 -72.378946 0.3160 BFGS: 2295 18:29:51 -72.389866 0.3137 BFGS: 2296 18:29:52 -72.400769 0.3114 BFGS: 2297 18:29:52 -72.411665 0.3091 BFGS: 2298 18:29:52 -72.422563 0.3068 BFGS: 2299 18:29:52 -72.433468 0.3045 BFGS: 2300 18:29:52 -72.444389 0.3023 BFGS: 2301 18:29:52 -72.455330 0.3001 BFGS: 2302 18:29:52 -72.466298 0.2978 BFGS: 2303 18:29:52 -72.477296 0.2956 BFGS: 2304 18:29:52 -72.488330 0.2933 BFGS: 2305 18:29:52 -72.499403 0.2911 BFGS: 2306 18:29:52 -72.510519 0.2888 BFGS: 2307 18:29:52 -72.521681 0.2866 BFGS: 2308 18:29:52 -72.532894 0.2843 BFGS: 2309 18:29:52 -72.544160 0.2820 BFGS: 2310 18:29:53 -72.555482 0.2797 BFGS: 2311 18:29:53 -72.566864 0.2773 BFGS: 2312 18:29:53 -72.578307 0.2749 BFGS: 2313 18:29:53 -72.589816 0.2726 BFGS: 2314 18:29:53 -72.601391 0.2701 BFGS: 2315 18:29:53 -72.613037 0.2677 BFGS: 2316 18:29:53 -72.624756 0.2652 BFGS: 2317 18:29:53 -72.636550 0.2627 BFGS: 2318 18:29:53 -72.648422 0.2602 BFGS: 2319 18:29:53 -72.660374 0.2576 BFGS: 2320 18:29:53 -72.672410 0.2550 BFGS: 2321 18:29:53 -72.684532 0.2523 BFGS: 2322 18:29:53 -72.696743 0.2496 BFGS: 2323 18:29:53 -72.709045 0.2469 BFGS: 2324 18:29:53 -72.721442 0.2454 BFGS: 2325 18:29:53 -72.733937 0.2442 BFGS: 2326 18:29:53 -72.746532 0.2430 BFGS: 2327 18:29:53 -72.759232 0.2416 BFGS: 2328 18:29:53 -72.772039 0.2403 BFGS: 2329 18:29:53 -72.784957 0.2389 BFGS: 2330 18:29:53 -72.797990 0.2374 BFGS: 2331 18:29:53 -72.811142 0.2358 BFGS: 2332 18:29:53 -72.824418 0.2343 BFGS: 2333 18:29:53 -72.837821 0.2326 BFGS: 2334 18:29:53 -72.851357 0.2309 BFGS: 2335 18:29:53 -72.865031 0.2291 BFGS: 2336 18:29:53 -72.878848 0.2273 BFGS: 2337 18:29:53 -72.892815 0.2254 BFGS: 2338 18:29:53 -72.906671 0.2234 BFGS: 2339 18:29:53 -72.920353 0.2214 BFGS: 2340 18:29:53 -72.933863 0.2194 BFGS: 2341 18:29:53 -72.947205 0.2173 BFGS: 2342 18:29:53 -72.960381 0.2153 BFGS: 2343 18:29:53 -72.973394 0.2132 BFGS: 2344 18:29:53 -72.986247 0.2110 BFGS: 2345 18:29:53 -72.998941 0.2089 BFGS: 2346 18:29:53 -73.011480 0.2067 BFGS: 2347 18:29:53 -73.023866 0.2045 BFGS: 2348 18:29:53 -73.036102 0.2022 BFGS: 2349 18:29:54 -73.048191 0.1999 BFGS: 2350 18:29:54 -73.060137 0.1976 BFGS: 2351 18:29:54 -73.071947 0.1953 BFGS: 2352 18:29:54 -73.083623 0.1929 BFGS: 2353 18:29:54 -73.095166 0.1905 BFGS: 2354 18:29:54 -73.106574 0.1881 BFGS: 2355 18:29:54 -73.117841 0.1856 BFGS: 2356 18:29:54 -73.128970 0.1830 BFGS: 2357 18:29:54 -73.139964 0.1805 BFGS: 2358 18:29:54 -73.150752 0.1780 BFGS: 2359 18:29:54 -73.161330 0.1754 BFGS: 2360 18:29:54 -73.171703 0.1728 BFGS: 2361 18:29:54 -73.181879 0.1703 BFGS: 2362 18:29:54 -73.191867 0.1677 BFGS: 2363 18:29:54 -73.201666 0.1651 BFGS: 2364 18:29:54 -73.211282 0.1625 BFGS: 2365 18:29:54 -73.220721 0.1599 BFGS: 2366 18:29:54 -73.229991 0.1573 BFGS: 2367 18:29:54 -73.239098 0.1547 BFGS: 2368 18:29:54 -73.248048 0.1520 BFGS: 2369 18:29:54 -73.256846 0.1494 BFGS: 2370 18:29:55 -73.265499 0.1467 BFGS: 2371 18:29:55 -73.274012 0.1440 BFGS: 2372 18:29:55 -73.282390 0.1413 BFGS: 2373 18:29:55 -73.290639 0.1386 BFGS: 2374 18:29:55 -73.298764 0.1359 BFGS: 2375 18:29:55 -73.306769 0.1331 BFGS: 2376 18:29:55 -73.314660 0.1304 BFGS: 2377 18:29:55 -73.322441 0.1276 BFGS: 2378 18:29:55 -73.330116 0.1248 BFGS: 2379 18:29:55 -73.337690 0.1220 BFGS: 2380 18:29:55 -73.345167 0.1192 BFGS: 2381 18:29:55 -73.352549 0.1163 BFGS: 2382 18:29:55 -73.359842 0.1135 BFGS: 2383 18:29:55 -73.367049 0.1106 BFGS: 2384 18:29:55 -73.374172 0.1077 BFGS: 2385 18:29:55 -73.381216 0.1047 BFGS: 2386 18:29:55 -73.388182 0.1018 BFGS: 2387 18:29:55 -73.395075 0.0988 BFGS: 2388 18:29:55 -73.401862 0.0958 BFGS: 2389 18:29:55 -73.408210 0.0927 BFGS: 2390 18:29:55 -73.414150 0.0896 BFGS: 2391 18:29:55 -73.419728 0.0867 BFGS: 2392 18:29:55 -73.424989 0.0839 BFGS: 2393 18:29:55 -73.429975 0.0813 BFGS: 2394 18:29:55 -73.434716 0.0787 BFGS: 2395 18:29:55 -73.439243 0.0763 BFGS: 2396 18:29:55 -73.443578 0.0740 BFGS: 2397 18:29:55 -73.447741 0.0718 BFGS: 2398 18:29:55 -73.451750 0.0697 BFGS: 2399 18:29:55 -73.455619 0.0676 BFGS: 2400 18:29:55 -73.459361 0.0657 BFGS: 2401 18:29:55 -73.462987 0.0638 BFGS: 2402 18:29:55 -73.466507 0.0619 BFGS: 2403 18:29:55 -73.469929 0.0602 BFGS: 2404 18:29:55 -73.473260 0.0585 BFGS: 2405 18:29:55 -73.476507 0.0568 BFGS: 2406 18:29:55 -73.479674 0.0557 BFGS: 2407 18:29:55 -73.482768 0.0549 BFGS: 2408 18:29:55 -73.485791 0.0541 BFGS: 2409 18:29:55 -73.488749 0.0532 BFGS: 2410 18:29:55 -73.491643 0.0524 BFGS: 2411 18:29:56 -73.494479 0.0515 BFGS: 2412 18:29:56 -73.497257 0.0507 BFGS: 2413 18:29:56 -73.499980 0.0499 BFGS: 2414 18:29:56 -73.502650 0.0491 BFGS: 2415 18:29:56 -73.505270 0.0482 BFGS: 2416 18:29:56 -73.507839 0.0474 BFGS: 2417 18:29:56 -73.510360 0.0466 BFGS: 2418 18:29:56 -73.512834 0.0458 BFGS: 2419 18:29:56 -73.515262 0.0449 BFGS: 2420 18:29:56 -73.517644 0.0441 BFGS: 2421 18:29:56 -73.519983 0.0433 BFGS: 2422 18:29:56 -73.522278 0.0425 BFGS: 2423 18:29:56 -73.524530 0.0417 BFGS: 2424 18:29:56 -73.526740 0.0408 BFGS: 2425 18:29:56 -73.528909 0.0400 BFGS: 2426 18:29:56 -73.531037 0.0392 BFGS: 2427 18:29:56 -73.533124 0.0384 BFGS: 2428 18:29:56 -73.535170 0.0376 BFGS: 2429 18:29:56 -73.537176 0.0368 BFGS: 2430 18:29:56 -73.539142 0.0359 BFGS: 2431 18:29:56 -73.541069 0.0351 BFGS: 2432 18:29:56 -73.542955 0.0343 BFGS: 2433 18:29:56 -73.544802 0.0335 BFGS: 2434 18:29:56 -73.546609 0.0327 BFGS: 2435 18:29:56 -73.548377 0.0319 BFGS: 2436 18:29:56 -73.550105 0.0311 BFGS: 2437 18:29:56 -73.551793 0.0302 BFGS: 2438 18:29:56 -73.553442 0.0294 BFGS: 2439 18:29:56 -73.555051 0.0286 BFGS: 2440 18:29:57 -73.556620 0.0278 BFGS: 2441 18:29:57 -73.558149 0.0270 BFGS: 2442 18:29:58 -73.559638 0.0262 BFGS: 2443 18:29:58 -73.561086 0.0254 BFGS: 2444 18:29:59 -73.562495 0.0245 BFGS: 2445 18:29:59 -73.563862 0.0237 BFGS: 2446 18:30:00 -73.565189 0.0229 BFGS: 2447 18:30:01 -73.566475 0.0221 BFGS: 2448 18:30:01 -73.567720 0.0213 BFGS: 2449 18:30:02 -73.568924 0.0205 BFGS: 2450 18:30:02 -73.570085 0.0197 BFGS: 2451 18:30:03 -73.571205 0.0188 BFGS: 2452 18:30:03 -73.572283 0.0180 BFGS: 2453 18:30:03 -73.573319 0.0172 BFGS: 2454 18:30:04 -73.574312 0.0164 BFGS: 2455 18:30:04 -73.575262 0.0156 BFGS: 2456 18:30:05 -73.576169 0.0147 BFGS: 2457 18:30:05 -73.577033 0.0139 BFGS: 2458 18:30:05 -73.577853 0.0131 BFGS: 2459 18:30:05 -73.578629 0.0123 BFGS: 2460 18:30:05 -73.579360 0.0115 BFGS: 2461 18:30:05 -73.580047 0.0106 BFGS: 2462 18:30:05 -73.580689 0.0098 BFGS: 2463 18:30:05 -73.581286 0.0090 BFGS: 2464 18:30:06 -73.581837 0.0082 BFGS: 2465 18:30:06 -73.582341 0.0078 BFGS: 2466 18:30:06 -73.582800 0.0074 BFGS: 2467 18:30:06 -73.583211 0.0070 BFGS: 2468 18:30:07 -73.583575 0.0066 BFGS: 2469 18:30:07 -73.583892 0.0062 BFGS: 2470 18:30:08 -73.584159 0.0057 BFGS: 2471 18:30:08 -73.584378 0.0052 BFGS: 2472 18:30:08 -73.584548 0.0046 BFGS: 2473 18:30:08 -73.584667 0.0040 BFGS: 2474 18:30:09 -73.584735 0.0032 BFGS: 2475 18:30:09 -73.584756 0.0027 BFGS: 2476 18:30:10 -73.584768 0.0023 BFGS: 2477 18:30:10 -73.584804 0.0011 BFGS: 2478 18:30:11 -73.584824 0.0008 BFGS: 2479 18:30:11 -73.584830 0.0008 BFGS: 2480 18:30:11 -73.584831 0.0007 BFGS: 2481 18:30:12 -73.584831 0.0007 BFGS: 2482 18:30:12 -73.584832 0.0005 BFGS: 2483 18:30:12 -73.584832 0.0003 BFGS: 2484 18:30:12 -73.584832 0.0004 BFGS: 2485 18:30:13 -73.584833 0.0004 BFGS: 2486 18:30:13 -73.584833 0.0003 BFGS: 2487 18:30:13 -73.584833 0.0001 BFGS: 2488 18:30:13 -73.584833 0.0000 BFGS: 2489 18:30:13 -73.584833 0.0000 BFGS: 2490 18:30:13 -73.584833 0.0000 BFGS: 2491 18:30:13 -73.584833 0.0000 BFGS: 2492 18:30:14 -73.584833 0.0000 BFGS: 2493 18:30:14 -73.584833 0.0000 BFGS: 2494 18:30:14 -73.584833 0.0000 BFGS: 2495 18:30:14 -73.584833 0.0000 BFGS: 2496 18:30:15 -73.584833 0.0000 Minimization converged after 2496 steps. Maximum force component: 5.835226934439653e-09 eV/Angstrom Maximum stress component: 1.6736763067668224e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[1.25000000e-01 1.25000000e-01 1.25000000e-01] [8.75000000e-01 8.75000000e-01 1.25000000e-01] [8.75000000e-01 1.25000000e-01 8.75000000e-01] [1.25000000e-01 8.75000000e-01 8.75000000e-01] [3.75000000e-01 3.75000000e-01 1.25000000e-01] [3.75000000e-01 1.25000000e-01 3.75000000e-01] [1.25000000e-01 3.75000000e-01 3.75000000e-01] [1.25000000e-01 6.25000000e-01 6.25000000e-01] [8.75000000e-01 3.75000000e-01 6.25000000e-01] [8.75000000e-01 6.25000000e-01 3.75000000e-01] [3.75000000e-01 8.75000000e-01 6.25000000e-01] [3.75000000e-01 6.25000000e-01 8.75000000e-01] [6.25000000e-01 1.25000000e-01 6.25000000e-01] [6.25000000e-01 8.75000000e-01 3.75000000e-01] [6.25000000e-01 3.75000000e-01 8.75000000e-01] [6.25000000e-01 6.25000000e-01 1.25000000e-01] [3.06193728e-01 1.73333690e-32 0.00000000e+00] [6.93806272e-01 1.73338914e-32 0.00000000e+00] [9.43806272e-01 2.50000000e-01 2.50000000e-01] [5.56193728e-01 2.50000000e-01 2.50000000e-01] [3.06193728e-01 5.00000000e-01 5.00000000e-01] [6.93806272e-01 5.00000000e-01 5.00000000e-01] [9.43806272e-01 7.50000000e-01 7.50000000e-01] [5.56193728e-01 7.50000000e-01 7.50000000e-01] [8.06193728e-01 1.73335178e-32 5.00000000e-01] [1.93806272e-01 1.73337901e-32 5.00000000e-01] [4.43806272e-01 2.50000000e-01 7.50000000e-01] [5.61937280e-02 2.50000000e-01 7.50000000e-01] [8.06193728e-01 5.00000000e-01 0.00000000e+00] [1.93806272e-01 5.00000000e-01 0.00000000e+00] [4.43806272e-01 7.50000000e-01 2.50000000e-01] [5.61937280e-02 7.50000000e-01 2.50000000e-01] [0.00000000e+00 1.87227359e-01 0.00000000e+00] [0.00000000e+00 8.12772641e-01 0.00000000e+00] [2.50000000e-01 6.27726411e-02 2.50000000e-01] [2.50000000e-01 4.37227359e-01 2.50000000e-01] [0.00000000e+00 6.87227359e-01 5.00000000e-01] [0.00000000e+00 3.12772641e-01 5.00000000e-01] [2.50000000e-01 5.62772641e-01 7.50000000e-01] [2.50000000e-01 9.37227359e-01 7.50000000e-01] [5.00000000e-01 1.87227359e-01 5.00000000e-01] [5.00000000e-01 8.12772641e-01 5.00000000e-01] [7.50000000e-01 6.27726411e-02 7.50000000e-01] [7.50000000e-01 4.37227359e-01 7.50000000e-01] [5.00000000e-01 6.87227359e-01 0.00000000e+00] [5.00000000e-01 3.12772641e-01 0.00000000e+00] [7.50000000e-01 5.62772641e-01 2.50000000e-01] [7.50000000e-01 9.37227359e-01 2.50000000e-01]] cellpar = Cell([9.408319194922777, 14.654515301089793, 4.752548798534903]) forces = [[ 9.50925197e-30 2.70946270e-30 -1.75739060e-30] [ 1.39159785e-30 2.40464815e-30 1.75739060e-30] [-1.85546380e-30 3.07072440e-30 5.85796867e-31] [ 0.00000000e+00 -3.61261694e-30 -7.02956240e-31] [-1.85546380e-30 -1.44504678e-30 4.68637493e-31] [-1.39159785e-30 9.93469658e-30 8.78695300e-32] [-4.63865950e-31 -1.44504678e-30 0.00000000e+00] [ 1.85546380e-30 5.78018710e-30 -1.87454997e-30] [ 9.27731900e-31 -2.16757016e-30 4.68637493e-31] [ 1.85546380e-30 1.44504678e-30 -7.02956240e-31] [ 1.85546380e-30 7.94775727e-30 1.87454997e-30] [-1.85546380e-30 2.89009355e-30 0.00000000e+00] [ 1.85546380e-30 3.61261694e-30 1.64023123e-30] [-1.39159785e-30 9.75406574e-30 5.85796867e-31] [ 2.78319570e-30 6.50271049e-30 3.51478120e-31] [-1.85546380e-30 0.00000000e+00 2.34318747e-30] [ 4.98915242e-10 3.61261694e-31 -8.78695300e-32] [-4.98915242e-10 3.61261694e-31 -1.40591248e-30] [-4.98915242e-10 -3.61261694e-31 1.17159373e-30] [ 4.98915242e-10 7.22523388e-31 0.00000000e+00] [ 4.98915242e-10 -4.42545575e-30 -2.34318747e-30] [-4.98915242e-10 2.16757016e-30 0.00000000e+00] [-4.98915242e-10 1.44504678e-30 -1.36930018e-30] [ 4.98915242e-10 0.00000000e+00 0.00000000e+00] [ 4.98915242e-10 -7.22523388e-31 -9.37274987e-31] [-4.98915242e-10 0.00000000e+00 9.37274987e-31] [-4.98915242e-10 -7.22523388e-31 1.93312966e-30] [ 4.98915242e-10 7.22523388e-31 -4.68637493e-31] [ 4.98915242e-10 -4.33514033e-30 1.40591248e-30] [-4.98915242e-10 5.41892541e-31 0.00000000e+00] [-4.98915242e-10 1.44504678e-30 2.46034684e-30] [ 4.98915242e-10 7.22523388e-31 0.00000000e+00] [-3.47899462e-30 -5.83522693e-09 7.02956240e-31] [ 2.78319570e-30 5.83522693e-09 9.07985143e-31] [ 6.49412330e-30 5.83522693e-09 4.68637493e-31] [-9.27731900e-31 -5.83522693e-09 2.34318747e-31] [-4.63865950e-30 -5.83522693e-09 -2.34318747e-31] [-2.89916219e-30 5.83522693e-09 0.00000000e+00] [-9.27731900e-31 5.83522693e-09 4.68637493e-31] [-1.85546380e-30 -5.83522693e-09 -4.68637493e-31] [-6.49412330e-30 -5.83522693e-09 -4.68637493e-31] [ 9.27731900e-31 5.83522693e-09 -2.34318747e-31] [ 1.39159785e-30 5.83522693e-09 0.00000000e+00] [-2.78319570e-30 -5.83522693e-09 0.00000000e+00] [ 9.27731900e-31 -5.83522693e-09 7.61535927e-31] [ 1.85546380e-30 5.83522693e-09 -2.92898433e-31] [ 4.63865950e-30 5.83522693e-09 2.34318747e-31] [-9.27731900e-31 -5.83522693e-09 9.37274987e-31]] stress = [-5.06926842e-11 -8.48174019e-11 -1.67367631e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -1.5330173472436976 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0