element(s): ['C', 'O', 'V'] AFLOW prototype label: A6B6C_oP52_62_2c2d_2c2d_c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.5776', '0.94697717', '0.50733049', '0.22261782', '0.68548111', '0.033492358', '0.19241973', '0.27812889', '0.54014056', '0.97956808', '0.33984507', '0.12750624', '0.93777724', '0.96825363', '0.87218767', '0.17228914', '0.77799167', '0.87377813', '0.95260747', '0.024485082', '0.94177861', '0.23398563', '0.72379472', '0.94493053', '0.89052827'] model name: Sim_LAMMPS_ReaxFF_ChenowethVanDuinPersson_2008_CHOV__SM_429148913211_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'O', 'O', 'O', 'O', 'V'] representative atom coordinates = [[0.22261782 0.25 0.68548111] [0.03349236 0.25 0.19241973] [0.96825363 0.87218767 0.17228914] [0.77799167 0.87377813 0.95260747] [0.27812889 0.25 0.54014056] [0.97956808 0.25 0.33984507] [0.02448508 0.94177861 0.23398563] [0.72379472 0.94493053 0.89052827] [0.12750624 0.25 0.93777724]] spacegroup = 62 cell = [[12.5776, 0, 0], [0, 11.9107, 0], [0, 0, 6.381]] ========================================= Step Time Energy fmax BFGS: 0 18:42:52 -268.799664 18.1921 BFGS: 1 18:42:52 -259.451012 4.0885 BFGS: 2 18:42:53 -241.712269 84.3951 BFGS: 3 18:42:55 -251.491509 69.9722 BFGS: 4 18:42:56 -261.629444 14.5187 BFGS: 5 18:42:57 -210.328923 60.7751 BFGS: 6 18:43:00 -253.391264 54.3894 BFGS: 7 18:43:01 -262.296927 15.1220 BFGS: 8 18:43:02 -265.189083 14.6696 BFGS: 9 18:43:03 -267.905644 17.9409 BFGS: 10 18:43:04 -268.878997 38.0178 BFGS: 11 18:43:05 -270.495758 14.1590 BFGS: 12 18:43:06 -271.168207 56.3636 BFGS: 13 18:43:07 -274.155077 52.3977 BFGS: 14 18:43:09 -276.582610 50.7513 BFGS: 15 18:43:11 -278.998719 45.9980 BFGS: 16 18:43:13 -281.485944 39.9662 BFGS: 17 18:43:15 -283.899109 45.9733 BFGS: 18 18:43:16 -286.294382 50.6600 BFGS: 19 18:43:17 -288.660625 52.4799 BFGS: 20 18:43:18 -290.960568 50.6131 BFGS: 21 18:43:19 -292.999927 43.4668 BFGS: 22 18:43:20 -294.728197 19.8722 BFGS: 23 18:43:21 -295.493489 5.9209 BFGS: 24 18:43:22 -296.065370 18.1109 BFGS: 25 18:43:23 -296.787037 15.6708 BFGS: 26 18:43:24 -297.550993 16.3160 BFGS: 27 18:43:25 -298.395233 16.8157 BFGS: 28 18:43:26 -299.147394 16.1178 BFGS: 29 18:43:27 -299.853310 13.3432 BFGS: 30 18:43:29 -300.447810 8.6253 BFGS: 31 18:43:29 -300.896493 1.9464 BFGS: 32 18:43:31 -301.141327 5.2534 BFGS: 33 18:43:32 -301.307778 5.5980 BFGS: 34 18:43:33 -301.457977 3.3867 BFGS: 35 18:43:34 -301.503420 2.6225 BFGS: 36 18:43:36 -301.599555 2.8019 BFGS: 37 18:43:37 -301.644087 2.4203 BFGS: 38 18:43:38 -301.674349 1.8942 BFGS: 39 18:43:39 -301.697698 1.1756 BFGS: 40 18:43:40 -301.729843 0.9668 BFGS: 41 18:43:41 -301.753679 0.7612 BFGS: 42 18:43:42 -301.764813 0.4272 BFGS: 43 18:43:43 -301.778157 1.3407 BFGS: 44 18:43:45 -301.796039 1.1129 BFGS: 45 18:43:46 -301.843435 2.8359 BFGS: 46 18:43:47 -301.906635 2.9202 BFGS: 47 18:43:47 -301.986836 1.3493 BFGS: 48 18:43:48 -302.019800 3.5678 BFGS: 49 18:43:50 -302.027168 4.7948 BFGS: 50 18:43:52 -302.059336 1.2518 BFGS: 51 18:43:55 -302.072124 2.0311 BFGS: 52 18:43:56 -302.098880 1.1336 BFGS: 53 18:43:57 -302.148441 2.2141 BFGS: 54 18:43:58 -302.190881 2.2237 BFGS: 55 18:43:59 -302.228790 2.0001 BFGS: 56 18:44:00 -302.262967 1.3229 BFGS: 57 18:44:01 -302.287317 1.4701 BFGS: 58 18:44:02 -302.307089 0.7965 BFGS: 59 18:44:04 -302.316697 1.2385 BFGS: 60 18:44:04 -302.323595 1.2807 BFGS: 61 18:44:06 -302.339804 0.5654 BFGS: 62 18:44:07 -302.354888 0.4868 BFGS: 63 18:44:09 -302.361249 0.5875 BFGS: 64 18:44:10 -302.347002 1.7713 BFGS: 65 18:44:11 -302.366402 0.5925 BFGS: 66 18:44:13 -302.369916 0.3760 BFGS: 67 18:44:14 -302.373950 0.6332 BFGS: 68 18:44:15 -302.383204 1.1385 BFGS: 69 18:44:15 -302.393475 1.5499 BFGS: 70 18:44:17 -302.406998 1.3998 BFGS: 71 18:44:18 -302.425426 1.1993 BFGS: 72 18:44:19 -302.448717 1.0696 BFGS: 73 18:44:20 -302.469093 1.0567 BFGS: 74 18:44:21 -302.494393 0.6053 BFGS: 75 18:44:23 -302.502790 1.2727 BFGS: 76 18:44:24 -302.513646 1.0133 BFGS: 77 18:44:25 -302.522500 0.7513 BFGS: 78 18:44:26 -302.532035 0.5948 BFGS: 79 18:44:28 -302.541692 0.4354 BFGS: 80 18:44:29 -302.549802 0.6187 BFGS: 81 18:44:30 -302.555636 0.7606 BFGS: 82 18:44:31 -302.563788 0.9444 BFGS: 83 18:44:33 -302.571616 0.7319 BFGS: 84 18:44:34 -302.580281 0.5780 BFGS: 85 18:44:35 -302.588064 0.6291 BFGS: 86 18:44:35 -302.596821 0.4711 BFGS: 87 18:44:36 -302.604092 0.6396 BFGS: 88 18:44:37 -302.612133 0.5894 BFGS: 89 18:44:38 -302.619765 0.6086 BFGS: 90 18:44:40 -302.627381 0.5856 BFGS: 91 18:44:40 -302.634921 0.5598 BFGS: 92 18:44:43 -302.641984 0.5803 BFGS: 93 18:44:44 -302.649448 0.4781 BFGS: 94 18:44:44 -302.655885 0.5733 BFGS: 95 18:44:45 -302.663027 0.3897 BFGS: 96 18:44:47 -302.668856 0.5729 BFGS: 97 18:44:47 -302.675144 0.4964 BFGS: 98 18:44:48 -302.681036 0.5094 BFGS: 99 18:44:49 -302.686764 0.4684 BFGS: 100 18:44:50 -302.692339 0.4384 BFGS: 101 18:44:51 -302.697600 0.4076 BFGS: 102 18:44:53 -302.702877 0.3438 BFGS: 103 18:44:53 -302.707647 0.3572 BFGS: 104 18:44:54 -302.712820 0.2412 BFGS: 105 18:44:55 -302.717055 0.3403 BFGS: 106 18:44:56 -302.721958 0.2634 BFGS: 107 18:44:57 -302.726397 0.2745 BFGS: 108 18:44:58 -302.731278 0.3315 BFGS: 109 18:44:59 -302.736153 0.2660 BFGS: 110 18:45:00 -302.741376 0.3007 BFGS: 111 18:45:01 -302.746795 0.2367 BFGS: 112 18:45:02 -302.752458 0.2056 BFGS: 113 18:45:03 -302.758405 0.1603 BFGS: 114 18:45:04 -302.764290 0.0970 BFGS: 115 18:45:05 -302.770779 0.1161 BFGS: 116 18:45:06 -302.775652 0.1604 BFGS: 117 18:45:07 -302.782148 0.3186 BFGS: 118 18:45:07 -302.786663 0.0964 BFGS: 119 18:45:09 -302.791637 0.3378 BFGS: 120 18:45:10 -302.795367 0.2153 BFGS: 121 18:45:11 -302.797443 0.9084 BFGS: 122 18:45:11 -302.799336 0.5512 BFGS: 123 18:45:12 -302.802883 0.3481 BFGS: 124 18:45:13 -302.808001 0.3444 BFGS: 125 18:45:14 -302.812911 0.3141 BFGS: 126 18:45:14 -302.817469 0.3232 BFGS: 127 18:45:16 -302.822164 0.3250 BFGS: 128 18:45:17 -302.827456 0.3500 BFGS: 129 18:45:17 -302.834274 0.5169 BFGS: 130 18:45:18 -302.844539 0.6517 BFGS: 131 18:45:18 -302.858944 0.6357 BFGS: 132 18:45:19 -302.871541 0.4889 BFGS: 133 18:45:20 -302.883635 0.4474 BFGS: 134 18:45:21 -302.893600 0.6187 BFGS: 135 18:45:22 -302.901347 0.6374 BFGS: 136 18:45:23 -302.907852 0.5467 BFGS: 137 18:45:24 -302.913410 0.3593 BFGS: 138 18:45:24 -302.918069 0.2470 BFGS: 139 18:45:25 -302.921848 0.2726 BFGS: 140 18:45:28 -302.924952 0.4124 BFGS: 141 18:45:29 -302.927739 0.2187 BFGS: 142 18:45:30 -302.933888 0.6779 BFGS: 143 18:45:32 -302.941403 1.3418 BFGS: 144 18:45:32 -302.952667 1.7454 BFGS: 145 18:45:33 -302.966570 1.6501 BFGS: 146 18:45:35 -302.980955 1.2888 BFGS: 147 18:45:35 -302.995609 0.8789 BFGS: 148 18:45:36 -303.013272 0.6256 BFGS: 149 18:45:37 -303.033065 0.9037 BFGS: 150 18:45:38 -303.045612 0.4748 BFGS: 151 18:45:38 -303.041084 0.2464 BFGS: 152 18:45:40 -303.050977 0.3606 BFGS: 153 18:45:41 -303.052499 0.5280 BFGS: 154 18:45:41 -303.052074 0.8760 BFGS: 155 18:45:42 -303.053574 0.4385 BFGS: 156 18:45:43 -303.054823 0.2593 BFGS: 157 18:45:44 -303.055038 0.4747 BFGS: 158 18:45:44 -303.057132 0.3061 BFGS: 159 18:45:45 -303.062000 0.3036 BFGS: 160 18:45:45 -303.068277 0.3901 BFGS: 161 18:45:46 -303.076679 0.4241 BFGS: 162 18:45:47 -303.086389 0.4249 BFGS: 163 18:45:47 -303.096899 0.4085 BFGS: 164 18:45:48 -303.107856 0.3801 BFGS: 165 18:45:49 -303.118755 0.3440 BFGS: 166 18:45:50 -303.126657 0.4790 BFGS: 167 18:45:51 -303.130435 0.3800 BFGS: 168 18:45:52 -303.133354 0.5424 BFGS: 169 18:45:53 -303.135241 1.5711 BFGS: 170 18:45:54 -303.140064 0.7373 BFGS: 171 18:45:54 -303.142235 0.5288 BFGS: 172 18:45:55 -303.132437 0.8061 BFGS: 173 18:45:56 -303.144591 0.2969 BFGS: 174 18:45:58 -303.142685 0.1573 BFGS: 175 18:45:59 -303.145358 0.1921 BFGS: 176 18:45:59 -303.134321 0.3448 BFGS: 177 18:46:02 -303.145410 0.2339 BFGS: 178 18:46:03 -303.144166 0.1566 BFGS: 179 18:46:04 -303.147204 0.1688 BFGS: 180 18:46:05 -303.137559 0.2796 BFGS: 181 18:46:06 -303.146628 0.2100 BFGS: 182 18:46:07 -303.145923 0.1569 BFGS: 183 18:46:08 -303.149134 0.1654 BFGS: 184 18:46:09 -303.140820 0.2533 BFGS: 185 18:46:10 -303.148514 0.2108 BFGS: 186 18:46:11 -303.148220 0.1605 BFGS: 187 18:46:12 -303.151600 0.1756 BFGS: 188 18:46:13 -303.144859 0.2346 BFGS: 189 18:46:13 -303.151531 0.2167 BFGS: 190 18:46:14 -303.151934 0.1515 BFGS: 191 18:46:15 -303.155528 0.1926 BFGS: 192 18:46:15 -303.152096 0.2213 BFGS: 193 18:46:16 -303.157813 0.2010 BFGS: 194 18:46:17 -303.160834 0.1271 BFGS: 195 18:46:18 -303.166044 0.1656 BFGS: 196 18:46:18 -303.175040 0.5623 BFGS: 197 18:46:19 -303.183334 1.6545 BFGS: 198 18:46:19 -303.190056 0.7281 BFGS: 199 18:46:20 -303.193562 0.7691 BFGS: 200 18:46:20 -303.196532 0.6079 BFGS: 201 18:46:21 -303.199250 0.8334 BFGS: 202 18:46:22 -303.202132 0.6588 BFGS: 203 18:46:22 -303.204494 0.5483 BFGS: 204 18:46:23 -303.207671 0.4764 BFGS: 205 18:46:23 -303.208436 0.6514 BFGS: 206 18:46:24 -303.207412 1.4552 BFGS: 207 18:46:25 -303.210919 1.2353 BFGS: 208 18:46:26 -303.212604 0.4845 BFGS: 209 18:46:26 -303.213876 0.2897 BFGS: 210 18:46:27 -303.215984 0.2096 BFGS: 211 18:46:28 -303.219626 0.2545 BFGS: 212 18:46:29 -303.221842 0.6466 BFGS: 213 18:46:29 -303.223828 0.9258 BFGS: 214 18:46:30 -303.227149 0.6090 BFGS: 215 18:46:30 -303.230019 0.6497 BFGS: 216 18:46:31 -303.222157 3.9073 BFGS: 217 18:46:33 -303.241071 0.8635 BFGS: 218 18:46:35 -303.247228 0.5615 BFGS: 219 18:46:37 -303.251482 2.5876 BFGS: 220 18:46:39 -303.257088 0.2625 BFGS: 221 18:46:39 -303.259902 0.2844 BFGS: 222 18:46:40 -303.261678 1.5770 BFGS: 223 18:46:41 -303.263760 0.4589 BFGS: 224 18:46:42 -303.265186 0.5106 BFGS: 225 18:46:43 -303.260534 1.3170 BFGS: 226 18:46:44 -303.268087 0.6171 BFGS: 227 18:46:46 -303.269395 0.6546 BFGS: 228 18:46:47 -303.259695 1.0288 BFGS: 229 18:46:47 -303.269468 0.5631 BFGS: 230 18:46:48 -303.268100 0.9193 BFGS: 231 18:46:48 -303.270542 0.6332 BFGS: 232 18:46:49 -303.270893 0.4894 BFGS: 233 18:46:49 -303.271757 0.4889 BFGS: 234 18:46:50 -303.272302 0.4553 BFGS: 235 18:46:50 -303.267584 0.9079 BFGS: 236 18:46:51 -303.272453 0.1227 BFGS: 237 18:46:52 -303.272448 0.4658 BFGS: 238 18:46:52 -303.273370 0.2314 BFGS: 239 18:46:53 -303.271749 0.2550 BFGS: 240 18:46:53 -303.273949 0.0765 BFGS: 241 18:46:54 -303.273069 0.3314 BFGS: 242 18:46:54 -303.273797 0.0959 BFGS: 243 18:46:55 -303.273000 0.2198 BFGS: 244 18:46:56 -303.274499 0.0668 BFGS: 245 18:46:57 -303.274669 0.0650 BFGS: 246 18:46:58 -303.275034 0.0634 BFGS: 247 18:47:01 -303.277398 0.1472 BFGS: 248 18:47:01 -303.281683 0.5831 BFGS: 249 18:47:03 -303.284929 0.9544 BFGS: 250 18:47:03 -303.286442 0.2543 BFGS: 251 18:47:04 -303.286007 1.9086 BFGS: 252 18:47:05 -303.287542 0.4724 BFGS: 253 18:47:05 -303.287949 0.4019 BFGS: 254 18:47:06 -303.289088 0.4170 BFGS: 255 18:47:08 -303.289415 0.3280 BFGS: 256 18:47:10 -303.290048 0.2535 BFGS: 257 18:47:11 -303.290786 0.2650 BFGS: 258 18:47:13 -303.291483 0.1920 BFGS: 259 18:47:14 -303.292219 0.2087 BFGS: 260 18:47:14 -303.292893 0.4002 BFGS: 261 18:47:15 -303.286693 2.8135 BFGS: 262 18:47:16 -303.293211 0.1416 BFGS: 263 18:47:17 -303.293288 0.1834 BFGS: 264 18:47:18 -303.293445 0.1116 BFGS: 265 18:47:19 -303.293797 0.1101 BFGS: 266 18:47:19 -303.293506 0.1731 BFGS: 267 18:47:19 -303.294151 0.1829 BFGS: 268 18:47:20 -303.294395 0.1244 BFGS: 269 18:47:20 -303.295004 0.1563 BFGS: 270 18:47:20 -303.295556 0.2061 BFGS: 271 18:47:21 -303.296409 0.3828 BFGS: 272 18:47:21 -303.297369 0.5604 BFGS: 273 18:47:22 -303.298028 0.1651 BFGS: 274 18:47:23 -303.298646 0.7162 BFGS: 275 18:47:23 -303.299584 0.1264 BFGS: 276 18:47:25 -303.301434 0.1868 BFGS: 277 18:47:26 -303.303168 0.7443 BFGS: 278 18:47:27 -303.304931 0.5417 BFGS: 279 18:47:28 -303.305586 0.2207 BFGS: 280 18:47:28 -303.305760 0.3932 BFGS: 281 18:47:29 -303.305907 0.0812 BFGS: 282 18:47:30 -303.305947 0.1958 BFGS: 283 18:47:31 -303.306046 0.0934 BFGS: 284 18:47:32 -303.306125 0.0908 BFGS: 285 18:47:32 -303.306204 0.1081 BFGS: 286 18:47:33 -303.306274 0.1152 BFGS: 287 18:47:34 -303.306398 0.1147 BFGS: 288 18:47:34 -303.306611 0.1071 BFGS: 289 18:47:35 -303.306101 0.1313 BFGS: 290 18:47:35 -303.306774 0.1926 BFGS: 291 18:47:36 -303.306771 0.0840 BFGS: 292 18:47:37 -303.306949 0.1812 BFGS: 293 18:47:37 -303.307186 0.2330 BFGS: 294 18:47:38 -303.307312 0.0623 BFGS: 295 18:47:39 -303.307417 0.2612 BFGS: 296 18:47:40 -303.307624 0.1676 BFGS: 297 18:47:43 -303.307792 0.1762 BFGS: 298 18:47:45 -303.308614 0.1945 BFGS: 299 18:47:47 -303.309043 0.1200 BFGS: 300 18:47:48 -303.309517 0.0929 BFGS: 301 18:47:49 -303.309886 0.1101 BFGS: 302 18:47:52 -303.310262 0.2026 BFGS: 303 18:47:52 -303.310461 0.0948 BFGS: 304 18:47:53 -303.310659 0.1091 BFGS: 305 18:47:55 -303.310760 0.2026 BFGS: 306 18:47:56 -303.310841 0.2293 BFGS: 307 18:47:56 -303.310744 0.3411 BFGS: 308 18:47:56 -303.310925 0.2503 BFGS: 309 18:47:57 -303.310851 0.2801 BFGS: 310 18:47:58 -303.310962 0.1573 BFGS: 311 18:47:59 -303.311201 0.1019 BFGS: 312 18:48:00 -303.311097 0.2436 BFGS: 313 18:48:01 -303.311565 0.3489 BFGS: 314 18:48:01 -303.312007 0.1024 BFGS: 315 18:48:02 -303.312237 0.2573 BFGS: 316 18:48:03 -303.312513 0.3780 BFGS: 317 18:48:04 -303.312803 0.4262 BFGS: 318 18:48:04 -303.313273 0.1983 BFGS: 319 18:48:05 -303.314013 0.3079 BFGS: 320 18:48:05 -303.314529 0.2221 BFGS: 321 18:48:05 -303.314791 0.3018 BFGS: 322 18:48:06 -303.314986 0.0244 BFGS: 323 18:48:07 -303.315164 0.2393 BFGS: 324 18:48:08 -303.314372 0.2209 BFGS: 325 18:48:09 -303.315130 0.1165 BFGS: 326 18:48:10 -303.314545 0.3966 BFGS: 327 18:48:11 -303.315004 0.1723 BFGS: 328 18:48:11 -303.314342 0.1508 BFGS: 329 18:48:12 -303.315254 0.1066 BFGS: 330 18:48:13 -303.315295 0.0974 BFGS: 331 18:48:13 -303.315316 0.1231 BFGS: 332 18:48:14 -303.315348 0.1119 BFGS: 333 18:48:14 -303.314114 0.2853 BFGS: 334 18:48:14 -303.315121 0.0455 BFGS: 335 18:48:15 -303.314942 0.3342 BFGS: 336 18:48:16 -303.315272 0.1120 BFGS: 337 18:48:17 -303.314632 0.0652 BFGS: 338 18:48:17 -303.315349 0.0394 BFGS: 339 18:48:17 -303.314795 0.3701 BFGS: 340 18:48:17 -303.315200 0.1207 BFGS: 341 18:48:17 -303.314737 0.0563 BFGS: 342 18:48:17 -303.315394 0.0384 BFGS: 343 18:48:18 -303.315328 0.0424 BFGS: 344 18:48:18 -303.315427 0.0519 BFGS: 345 18:48:18 -303.315350 0.0748 BFGS: 346 18:48:18 -303.315391 0.0612 BFGS: 347 18:48:19 -303.313528 0.2593 BFGS: 348 18:48:19 -303.315222 0.0495 BFGS: 349 18:48:20 -303.314417 0.6125 BFGS: 350 18:48:21 -303.315150 0.1551 BFGS: 351 18:48:22 -303.314984 0.1129 BFGS: 352 18:48:23 -303.315348 0.0449 BFGS: 353 18:48:23 -303.315442 0.0207 BFGS: 354 18:48:24 -303.313009 0.3099 BFGS: 355 18:48:25 -303.315182 0.0538 BFGS: 356 18:48:26 -303.314289 0.6181 BFGS: 357 18:48:26 -303.315117 0.1546 BFGS: 358 18:48:27 -303.314951 0.1269 BFGS: 359 18:48:28 -303.315336 0.0356 BFGS: 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0.0811 BFGS: 1809 19:07:34 -303.319894 0.0192 BFGS: 1810 19:07:35 -303.320141 0.0175 BFGS: 1811 19:07:36 -303.315250 0.1406 BFGS: 1812 19:07:36 -303.320086 0.0481 BFGS: 1813 19:07:37 -303.318891 0.0417 BFGS: 1814 19:07:38 -303.319498 0.0220 BFGS: 1815 19:07:40 -303.318081 0.0810 BFGS: 1816 19:07:41 -303.319895 0.0191 BFGS: 1817 19:07:42 -303.320142 0.0175 BFGS: 1818 19:07:43 -303.315278 0.1403 BFGS: 1819 19:07:44 -303.320087 0.0481 BFGS: 1820 19:07:45 -303.318894 0.0417 BFGS: 1821 19:07:46 -303.319500 0.0219 BFGS: 1822 19:07:47 -303.318096 0.0809 BFGS: 1823 19:07:47 -303.319896 0.0191 BFGS: 1824 19:07:49 -303.320142 0.0175 BFGS: 1825 19:07:50 -303.315306 0.1401 BFGS: 1826 19:07:50 -303.320089 0.0481 BFGS: 1827 19:07:51 -303.318897 0.0417 BFGS: 1828 19:07:52 -303.319502 0.0219 BFGS: 1829 19:07:53 -303.318111 0.0808 BFGS: 1830 19:07:54 -303.319898 0.0191 BFGS: 1831 19:07:56 -303.320143 0.0175 BFGS: 1832 19:07:58 -303.315333 0.1398 BFGS: 1833 19:07:59 -303.320090 0.0481 BFGS: 1834 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0.0176 BFGS: 1860 19:08:20 -303.315441 0.1385 BFGS: 1861 19:08:21 -303.320096 0.0481 BFGS: 1862 19:08:21 -303.318914 0.0415 BFGS: 1863 19:08:22 -303.319513 0.0218 BFGS: 1864 19:08:23 -303.318229 0.0789 BFGS: 1865 19:08:23 -303.319909 0.0189 BFGS: 1866 19:08:25 -303.320154 0.0175 BFGS: 1867 19:08:25 -303.315433 0.1391 BFGS: 1868 19:08:26 -303.320084 0.0486 BFGS: 1869 19:08:27 -303.318897 0.0427 BFGS: 1870 19:08:27 -303.319504 0.0218 BFGS: 1871 19:08:28 -303.318279 0.0780 BFGS: 1872 19:08:29 -303.319903 0.0189 BFGS: 1873 19:08:30 -303.320148 0.0176 BFGS: 1874 19:08:30 -303.315493 0.1380 BFGS: 1875 19:08:31 -303.320099 0.0481 BFGS: 1876 19:08:31 -303.318921 0.0415 BFGS: 1877 19:08:32 -303.319518 0.0217 BFGS: 1878 19:08:33 -303.318257 0.0786 BFGS: 1879 19:08:34 -303.319912 0.0188 BFGS: 1880 19:08:35 -303.320156 0.0175 BFGS: 1881 19:08:36 -303.315485 0.1386 BFGS: 1882 19:08:37 -303.320087 0.0486 BFGS: 1883 19:08:39 -303.318903 0.0427 BFGS: 1884 19:08:39 -303.319509 0.0218 BFGS: 1885 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0.0486 BFGS: 1911 19:09:03 -303.318915 0.0427 BFGS: 1912 19:09:05 -303.319517 0.0217 BFGS: 1913 19:09:06 -303.318361 0.0773 BFGS: 1914 19:09:07 -303.319910 0.0187 BFGS: 1915 19:09:08 -303.320153 0.0176 BFGS: 1916 19:09:08 -303.315647 0.1364 BFGS: 1917 19:09:09 -303.320109 0.0482 BFGS: 1918 19:09:09 -303.318941 0.0413 BFGS: 1919 19:09:11 -303.319531 0.0215 BFGS: 1920 19:09:11 -303.318335 0.0780 BFGS: 1921 19:09:13 -303.319920 0.0187 BFGS: 1922 19:09:14 -303.320161 0.0175 BFGS: 1923 19:09:15 -303.315633 0.1371 BFGS: 1924 19:09:16 -303.320095 0.0487 BFGS: 1925 19:09:17 -303.318921 0.0427 BFGS: 1926 19:09:18 -303.319521 0.0216 BFGS: 1927 19:09:18 -303.318388 0.0771 BFGS: 1928 19:09:19 -303.319912 0.0187 BFGS: 1929 19:09:19 -303.320154 0.0176 BFGS: 1930 19:09:20 -303.315697 0.1359 BFGS: 1931 19:09:21 -303.320112 0.0482 BFGS: 1932 19:09:21 -303.318949 0.0413 BFGS: 1933 19:09:22 -303.319536 0.0215 BFGS: 1934 19:09:23 -303.318359 0.0778 BFGS: 1935 19:09:23 -303.319923 0.0186 BFGS: 1936 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0.0214 BFGS: 1962 19:09:45 -303.318405 0.0775 BFGS: 1963 19:09:46 -303.319929 0.0185 BFGS: 1964 19:09:47 -303.320167 0.0175 BFGS: 1965 19:09:47 -303.315772 0.1357 BFGS: 1966 19:09:48 -303.320102 0.0488 BFGS: 1967 19:09:49 -303.318937 0.0429 BFGS: 1968 19:09:49 -303.319532 0.0215 BFGS: 1969 19:09:50 -303.318469 0.0763 BFGS: 1970 19:09:51 -303.319919 0.0186 BFGS: 1971 19:09:51 -303.320158 0.0176 BFGS: 1972 19:09:52 -303.315844 0.1343 BFGS: 1973 19:09:53 -303.320123 0.0481 BFGS: 1974 19:09:54 -303.318972 0.0409 BFGS: 1975 19:09:55 -303.319551 0.0213 BFGS: 1976 19:09:55 -303.318427 0.0773 BFGS: 1977 19:09:56 -303.319932 0.0184 BFGS: 1978 19:09:56 -303.320169 0.0175 BFGS: 1979 19:09:58 -303.315816 0.1353 BFGS: 1980 19:09:58 -303.320103 0.0488 BFGS: 1981 19:09:59 -303.318941 0.0430 BFGS: 1982 19:10:00 -303.319535 0.0214 BFGS: 1983 19:10:02 -303.318496 0.0761 BFGS: 1984 19:10:02 -303.319921 0.0185 BFGS: 1985 19:10:04 -303.320159 0.0176 BFGS: 1986 19:10:05 -303.315893 0.1338 BFGS: 1987 19:10:06 -303.320127 0.0481 BFGS: 1988 19:10:07 -303.318980 0.0408 BFGS: 1989 19:10:07 -303.319556 0.0213 BFGS: 1990 19:10:08 -303.318447 0.0772 BFGS: 1991 19:10:08 -303.319936 0.0184 BFGS: 1992 19:10:09 -303.320171 0.0175 BFGS: 1993 19:10:10 -303.315858 0.1349 BFGS: 1994 19:10:11 -303.320105 0.0489 BFGS: 1995 19:10:12 -303.318945 0.0431 BFGS: 1996 19:10:13 -303.319538 0.0214 BFGS: 1997 19:10:13 -303.318523 0.0758 BFGS: 1998 19:10:14 -303.319922 0.0185 BFGS: 1999 19:10:15 -303.320160 0.0176 BFGS: 2000 19:10:16 -303.316059 0.1314 BFGS: 2001 19:10:16 -303.320121 0.0484 BFGS: 2002 19:10:17 -303.318888 0.0461 BFGS: 2003 19:10:18 -303.319512 0.0215 BFGS: 2004 19:10:19 -303.318621 0.0741 BFGS: 2005 19:10:20 -303.319903 0.0186 BFGS: 2006 19:10:21 -303.320144 0.0178 BFGS: 2007 19:10:22 -303.316162 0.1297 BFGS: 2008 19:10:23 -303.320157 0.0472 BFGS: 2009 19:10:24 -303.318959 0.0417 BFGS: 2010 19:10:24 -303.319550 0.0213 BFGS: 2011 19:10:25 -303.318522 0.0765 BFGS: 2012 19:10:26 -303.319930 0.0184 BFGS: 2013 19:10:27 -303.320166 0.0176 BFGS: 2014 19:10:27 -303.316080 0.1324 BFGS: 2015 19:10:28 -303.320114 0.0487 BFGS: 2016 19:10:29 -303.318879 0.0465 BFGS: 2017 19:10:30 -303.319508 0.0215 BFGS: 2018 19:10:31 -303.318671 0.0737 BFGS: 2019 19:10:31 -303.319900 0.0186 BFGS: 2020 19:10:32 -303.320140 0.0179 BFGS: 2021 19:10:34 -303.316230 0.1293 BFGS: 2022 19:10:35 -303.320170 0.0467 BFGS: 2023 19:10:35 -303.318988 0.0399 BFGS: 2024 19:10:36 -303.319566 0.0211 BFGS: 2025 19:10:37 -303.318506 0.0775 BFGS: 2026 19:10:37 -303.319942 0.0183 BFGS: 2027 19:10:38 -303.320175 0.0175 BFGS: 2028 19:10:38 -303.316086 0.1333 BFGS: 2029 19:10:39 -303.320101 0.0492 BFGS: 2030 19:10:40 -303.318872 0.0472 BFGS: 2031 19:10:41 -303.319504 0.0215 BFGS: 2032 19:10:42 -303.318716 0.0732 BFGS: 2033 19:10:42 -303.319897 0.0186 BFGS: 2034 19:10:43 -303.320137 0.0179 BFGS: 2035 19:10:44 -303.316294 0.1286 BFGS: 2036 19:10:45 -303.320182 0.0463 BFGS: 2037 19:10:46 -303.319016 0.0385 BFGS: 2038 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19:57:13 -303.320970 0.0420 BFGS: 6731 19:57:13 -303.321045 0.0241 BFGS: 6732 19:57:14 -303.321060 0.0309 BFGS: 6733 19:57:14 -303.321059 0.0240 BFGS: 6734 19:57:15 -303.321067 0.0239 BFGS: 6735 19:57:15 -303.319550 0.0690 BFGS: 6736 19:57:16 -303.320778 0.0487 BFGS: 6737 19:57:17 -303.320515 0.0319 BFGS: 6738 19:57:18 -303.320790 0.0278 BFGS: 6739 19:57:18 -303.320222 0.0590 BFGS: 6740 19:57:19 -303.321004 0.0245 BFGS: 6741 19:57:19 -303.320962 0.0425 BFGS: 6742 19:57:20 -303.321053 0.0239 BFGS: 6743 19:57:21 -303.321052 0.0338 BFGS: 6744 19:57:21 -303.321066 0.0238 BFGS: 6745 19:57:22 -303.321065 0.0282 BFGS: 6746 19:57:22 -303.321069 0.0194 BFGS: 6747 19:57:23 -303.321062 0.0239 BFGS: 6748 19:57:23 -303.321066 0.0238 BFGS: 6749 19:57:24 -303.319436 0.0705 BFGS: 6750 19:57:24 -303.320762 0.0491 BFGS: 6751 19:57:25 -303.320485 0.0330 BFGS: 6752 19:57:25 -303.320776 0.0273 BFGS: 6753 19:57:26 -303.320174 0.0597 BFGS: 6754 19:57:26 -303.321000 0.0238 BFGS: 6755 19:57:27 -303.320961 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20:12:12 -303.320131 0.0629 BFGS: 8312 20:12:13 -303.321191 0.0243 BFGS: 8313 20:12:13 -303.321360 0.0267 BFGS: 8314 20:12:14 -303.318707 0.0881 BFGS: 8315 20:12:15 -303.321191 0.0480 BFGS: 8316 20:12:15 -303.320497 0.0762 BFGS: 8317 20:12:16 -303.320917 0.0209 BFGS: 8318 20:12:17 -303.320137 0.0628 BFGS: 8319 20:12:17 -303.321190 0.0243 BFGS: 8320 20:12:18 -303.321359 0.0267 BFGS: 8321 20:12:19 -303.318714 0.0879 BFGS: 8322 20:12:19 -303.321193 0.0480 BFGS: 8323 20:12:20 -303.320497 0.0755 BFGS: 8324 20:12:20 -303.320916 0.0208 BFGS: 8325 20:12:21 -303.320143 0.0628 BFGS: 8326 20:12:22 -303.321190 0.0243 BFGS: 8327 20:12:22 -303.321359 0.0266 BFGS: 8328 20:12:22 -303.318721 0.0878 BFGS: 8329 20:12:22 -303.321196 0.0479 BFGS: 8330 20:12:22 -303.320497 0.0749 BFGS: 8331 20:12:22 -303.320916 0.0206 BFGS: 8332 20:12:22 -303.320148 0.0627 BFGS: 8333 20:12:23 -303.321189 0.0242 BFGS: 8334 20:12:23 -303.321358 0.0266 BFGS: 8335 20:12:23 -303.318727 0.0877 BFGS: 8336 20:12:23 -303.321198 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20:12:39 -303.321357 0.0263 BFGS: 8363 20:12:40 -303.318747 0.0872 BFGS: 8364 20:12:41 -303.321205 0.0476 BFGS: 8365 20:12:41 -303.320495 0.0718 BFGS: 8366 20:12:42 -303.320913 0.0197 BFGS: 8367 20:12:42 -303.320170 0.0624 BFGS: 8368 20:12:42 -303.321187 0.0241 BFGS: 8369 20:12:43 -303.321356 0.0263 BFGS: 8370 20:12:43 -303.318752 0.0871 BFGS: 8371 20:12:44 -303.321207 0.0476 BFGS: 8372 20:12:44 -303.320495 0.0712 BFGS: 8373 20:12:45 -303.320913 0.0196 BFGS: 8374 20:12:46 -303.320173 0.0624 BFGS: 8375 20:12:46 -303.321187 0.0241 BFGS: 8376 20:12:47 -303.321356 0.0262 BFGS: 8377 20:12:48 -303.318755 0.0871 BFGS: 8378 20:12:48 -303.321208 0.0475 BFGS: 8379 20:12:49 -303.320494 0.0707 BFGS: 8380 20:12:49 -303.320912 0.0194 BFGS: 8381 20:12:50 -303.320177 0.0624 BFGS: 8382 20:12:51 -303.321186 0.0241 BFGS: 8383 20:12:51 -303.321356 0.0262 BFGS: 8384 20:12:52 -303.318759 0.0870 BFGS: 8385 20:12:53 -303.321210 0.0475 BFGS: 8386 20:12:53 -303.320494 0.0701 BFGS: 8387 20:12:54 -303.320912 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20:13:13 -303.321215 0.0473 BFGS: 8414 20:13:14 -303.320492 0.0681 BFGS: 8415 20:13:15 -303.320910 0.0187 BFGS: 8416 20:13:15 -303.320190 0.0622 BFGS: 8417 20:13:16 -303.321185 0.0240 BFGS: 8418 20:13:16 -303.321354 0.0260 BFGS: 8419 20:13:17 -303.318773 0.0866 BFGS: 8420 20:13:18 -303.321217 0.0472 BFGS: 8421 20:13:18 -303.320491 0.0676 BFGS: 8422 20:13:18 -303.320910 0.0187 BFGS: 8423 20:13:19 -303.320193 0.0621 BFGS: 8424 20:13:20 -303.321184 0.0240 BFGS: 8425 20:13:20 -303.321354 0.0260 BFGS: 8426 20:13:21 -303.318775 0.0865 BFGS: 8427 20:13:21 -303.321218 0.0472 BFGS: 8428 20:13:22 -303.320490 0.0671 BFGS: 8429 20:13:23 -303.320909 0.0187 BFGS: 8430 20:13:23 -303.320195 0.0621 BFGS: 8431 20:13:24 -303.321184 0.0240 BFGS: 8432 20:13:24 -303.321354 0.0259 BFGS: 8433 20:13:25 -303.318777 0.0864 BFGS: 8434 20:13:25 -303.321219 0.0472 BFGS: 8435 20:13:26 -303.320490 0.0667 BFGS: 8436 20:13:27 -303.320909 0.0188 BFGS: 8437 20:13:27 -303.320197 0.0621 BFGS: 8438 20:13:28 -303.321184 0.0240 BFGS: 8439 20:13:29 -303.321354 0.0259 BFGS: 8440 20:13:30 -303.318779 0.0864 BFGS: 8441 20:13:30 -303.321220 0.0471 BFGS: 8442 20:13:30 -303.320489 0.0662 BFGS: 8443 20:13:31 -303.320908 0.0188 BFGS: 8444 20:13:31 -303.320199 0.0620 BFGS: 8445 20:13:32 -303.321183 0.0240 BFGS: 8446 20:13:33 -303.321354 0.0259 BFGS: 8447 20:13:33 -303.318780 0.0863 BFGS: 8448 20:13:34 -303.321221 0.0471 BFGS: 8449 20:13:35 -303.320488 0.0658 BFGS: 8450 20:13:36 -303.320908 0.0188 BFGS: 8451 20:13:36 -303.320200 0.0620 BFGS: 8452 20:13:37 -303.321183 0.0240 BFGS: 8453 20:13:37 -303.321354 0.0258 BFGS: 8454 20:13:38 -303.318781 0.0863 BFGS: 8455 20:13:39 -303.321223 0.0470 BFGS: 8456 20:13:40 -303.320488 0.0653 BFGS: 8457 20:13:40 -303.320907 0.0189 BFGS: 8458 20:13:40 -303.320202 0.0620 BFGS: 8459 20:13:41 -303.321183 0.0240 BFGS: 8460 20:13:42 -303.321353 0.0258 BFGS: 8461 20:13:43 -303.318783 0.0862 BFGS: 8462 20:13:44 -303.321224 0.0470 BFGS: 8463 20:13:45 -303.320487 0.0649 BFGS: 8464 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20:14:12 -303.321181 0.0239 BFGS: 8516 20:14:13 -303.321353 0.0256 BFGS: 8517 20:14:14 -303.318787 0.0858 BFGS: 8518 20:14:15 -303.321231 0.0468 BFGS: 8519 20:14:16 -303.320480 0.0617 BFGS: 8520 20:14:16 -303.320903 0.0191 BFGS: 8521 20:14:17 -303.320212 0.0618 BFGS: 8522 20:14:17 -303.321181 0.0239 BFGS: 8523 20:14:18 -303.321353 0.0256 BFGS: 8524 20:14:19 -303.318788 0.0858 BFGS: 8525 20:14:19 -303.321232 0.0467 BFGS: 8526 20:14:19 -303.320480 0.0613 BFGS: 8527 20:14:19 -303.320902 0.0191 BFGS: 8528 20:14:19 -303.320212 0.0618 BFGS: 8529 20:14:19 -303.321180 0.0239 BFGS: 8530 20:14:19 -303.321353 0.0255 BFGS: 8531 20:14:19 -303.318788 0.0857 BFGS: 8532 20:14:20 -303.321233 0.0467 BFGS: 8533 20:14:20 -303.320479 0.0609 BFGS: 8534 20:14:20 -303.320902 0.0192 BFGS: 8535 20:14:20 -303.320213 0.0618 BFGS: 8536 20:14:21 -303.321180 0.0239 BFGS: 8537 20:14:21 -303.321352 0.0255 BFGS: 8538 20:14:21 -303.318787 0.0857 BFGS: 8539 20:14:21 -303.321233 0.0467 BFGS: 8540 20:14:21 -303.320478 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20:14:36 -303.318786 0.0856 BFGS: 8567 20:14:37 -303.321236 0.0466 BFGS: 8568 20:14:38 -303.320475 0.0592 BFGS: 8569 20:14:38 -303.320899 0.0193 BFGS: 8570 20:14:39 -303.320216 0.0617 BFGS: 8571 20:14:39 -303.321179 0.0239 BFGS: 8572 20:14:40 -303.321352 0.0254 BFGS: 8573 20:14:40 -303.318786 0.0855 BFGS: 8574 20:14:41 -303.321237 0.0466 BFGS: 8575 20:14:42 -303.320474 0.0588 BFGS: 8576 20:14:43 -303.320899 0.0193 BFGS: 8577 20:14:43 -303.320216 0.0617 BFGS: 8578 20:14:44 -303.321179 0.0239 BFGS: 8579 20:14:44 -303.321352 0.0254 BFGS: 8580 20:14:45 -303.318786 0.0855 BFGS: 8581 20:14:45 -303.321237 0.0465 BFGS: 8582 20:14:46 -303.320473 0.0585 BFGS: 8583 20:14:46 -303.320898 0.0193 BFGS: 8584 20:14:47 -303.320216 0.0617 BFGS: 8585 20:14:47 -303.321179 0.0239 BFGS: 8586 20:14:48 -303.321352 0.0254 BFGS: 8587 20:14:48 -303.318785 0.0855 BFGS: 8588 20:14:49 -303.321238 0.0465 BFGS: 8589 20:14:49 -303.320472 0.0582 BFGS: 8590 20:14:49 -303.320898 0.0193 BFGS: 8591 20:14:49 -303.320216 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20:15:04 -303.320469 0.0569 BFGS: 8618 20:15:05 -303.320896 0.0194 BFGS: 8619 20:15:05 -303.320217 0.0617 BFGS: 8620 20:15:06 -303.321178 0.0238 BFGS: 8621 20:15:06 -303.321352 0.0252 BFGS: 8622 20:15:06 -303.318782 0.0853 BFGS: 8623 20:15:06 -303.321241 0.0464 BFGS: 8624 20:15:06 -303.320468 0.0566 BFGS: 8625 20:15:06 -303.320896 0.0195 BFGS: 8626 20:15:06 -303.320217 0.0617 BFGS: 8627 20:15:06 -303.321178 0.0238 BFGS: 8628 20:15:06 -303.321352 0.0252 BFGS: 8629 20:15:06 -303.318781 0.0853 BFGS: 8630 20:15:07 -303.321242 0.0464 BFGS: 8631 20:15:08 -303.320467 0.0563 BFGS: 8632 20:15:08 -303.320895 0.0195 BFGS: 8633 20:15:09 -303.320217 0.0617 BFGS: 8634 20:15:09 -303.321178 0.0238 BFGS: 8635 20:15:10 -303.321352 0.0252 BFGS: 8636 20:15:10 -303.318780 0.0853 BFGS: 8637 20:15:11 -303.321242 0.0464 BFGS: 8638 20:15:12 -303.320466 0.0560 BFGS: 8639 20:15:12 -303.320895 0.0195 BFGS: 8640 20:15:13 -303.320217 0.0616 BFGS: 8641 20:15:13 -303.321177 0.0238 BFGS: 8642 20:15:14 -303.321352 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20:15:30 -303.320217 0.0616 BFGS: 8669 20:15:30 -303.321177 0.0238 BFGS: 8670 20:15:31 -303.321353 0.0251 BFGS: 8671 20:15:31 -303.318775 0.0852 BFGS: 8672 20:15:32 -303.321245 0.0463 BFGS: 8673 20:15:32 -303.320462 0.0545 BFGS: 8674 20:15:32 -303.320893 0.0196 BFGS: 8675 20:15:33 -303.320217 0.0616 BFGS: 8676 20:15:33 -303.321177 0.0238 BFGS: 8677 20:15:34 -303.321353 0.0251 BFGS: 8678 20:15:35 -303.318774 0.0852 BFGS: 8679 20:15:36 -303.321245 0.0463 BFGS: 8680 20:15:36 -303.320461 0.0542 BFGS: 8681 20:15:37 -303.320892 0.0196 BFGS: 8682 20:15:37 -303.320217 0.0616 BFGS: 8683 20:15:38 -303.321177 0.0238 BFGS: 8684 20:15:39 -303.321353 0.0251 BFGS: 8685 20:15:39 -303.318773 0.0851 BFGS: 8686 20:15:40 -303.321246 0.0463 BFGS: 8687 20:15:41 -303.320460 0.0539 BFGS: 8688 20:15:42 -303.320892 0.0196 BFGS: 8689 20:15:43 -303.320217 0.0616 BFGS: 8690 20:15:43 -303.321177 0.0238 BFGS: 8691 20:15:44 -303.321353 0.0251 BFGS: 8692 20:15:45 -303.318772 0.0851 BFGS: 8693 20:15:45 -303.321246 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20:15:58 -303.321353 0.0250 BFGS: 8720 20:15:59 -303.318768 0.0850 BFGS: 8721 20:15:59 -303.321248 0.0462 BFGS: 8722 20:16:00 -303.320456 0.0526 BFGS: 8723 20:16:00 -303.320890 0.0197 BFGS: 8724 20:16:00 -303.320216 0.0616 BFGS: 8725 20:16:00 -303.321176 0.0238 BFGS: 8726 20:16:01 -303.321353 0.0250 BFGS: 8727 20:16:01 -303.318767 0.0850 BFGS: 8728 20:16:02 -303.321249 0.0462 BFGS: 8729 20:16:03 -303.320455 0.0523 BFGS: 8730 20:16:03 -303.320890 0.0198 BFGS: 8731 20:16:04 -303.320216 0.0616 BFGS: 8732 20:16:05 -303.321176 0.0238 BFGS: 8733 20:16:05 -303.321353 0.0250 BFGS: 8734 20:16:06 -303.318765 0.0850 BFGS: 8735 20:16:07 -303.321249 0.0462 BFGS: 8736 20:16:07 -303.320454 0.0520 BFGS: 8737 20:16:08 -303.320889 0.0198 BFGS: 8738 20:16:09 -303.320215 0.0616 BFGS: 8739 20:16:09 -303.321176 0.0238 BFGS: 8740 20:16:10 -303.321353 0.0249 BFGS: 8741 20:16:10 -303.318764 0.0850 BFGS: 8742 20:16:10 -303.321250 0.0462 BFGS: 8743 20:16:11 -303.320454 0.0518 BFGS: 8744 20:16:12 -303.320889 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20:24:17 -303.318579 0.0850 BFGS: 9638 20:24:18 -303.321282 0.0458 BFGS: 9639 20:24:18 -303.320371 0.0324 BFGS: 9640 20:24:18 -303.320859 0.0212 BFGS: 9641 20:24:19 -303.320147 0.0626 BFGS: 9642 20:24:19 -303.321177 0.0230 BFGS: 9643 20:24:20 -303.321371 0.0231 BFGS: 9644 20:24:20 -303.318578 0.0850 BFGS: 9645 20:24:21 -303.321282 0.0458 BFGS: 9646 20:24:21 -303.320370 0.0323 BFGS: 9647 20:24:22 -303.320859 0.0212 BFGS: 9648 20:24:22 -303.320146 0.0626 BFGS: 9649 20:24:23 -303.321177 0.0230 BFGS: 9650 20:24:23 -303.321371 0.0230 BFGS: 9651 20:24:24 -303.318576 0.0850 BFGS: 9652 20:24:24 -303.321283 0.0458 BFGS: 9653 20:24:25 -303.320369 0.0322 BFGS: 9654 20:24:25 -303.320858 0.0212 BFGS: 9655 20:24:26 -303.320145 0.0626 BFGS: 9656 20:24:26 -303.321177 0.0230 BFGS: 9657 20:24:27 -303.321372 0.0230 BFGS: 9658 20:24:28 -303.318574 0.0850 BFGS: 9659 20:24:29 -303.321283 0.0458 BFGS: 9660 20:24:31 -303.320369 0.0321 BFGS: 9661 20:24:31 -303.320858 0.0212 BFGS: 9662 20:24:32 -303.320145 0.0626 BFGS: 9663 20:24:32 -303.321177 0.0230 BFGS: 9664 20:24:32 -303.321372 0.0230 BFGS: 9665 20:24:33 -303.318573 0.0851 BFGS: 9666 20:24:34 -303.321283 0.0458 BFGS: 9667 20:24:34 -303.320368 0.0321 BFGS: 9668 20:24:34 -303.320858 0.0212 BFGS: 9669 20:24:34 -303.320144 0.0626 BFGS: 9670 20:24:35 -303.321177 0.0230 BFGS: 9671 20:24:36 -303.321372 0.0230 BFGS: 9672 20:24:36 -303.318571 0.0851 BFGS: 9673 20:24:37 -303.321283 0.0458 BFGS: 9674 20:24:37 -303.320367 0.0320 BFGS: 9675 20:24:38 -303.320858 0.0212 BFGS: 9676 20:24:38 -303.320143 0.0627 BFGS: 9677 20:24:39 -303.321177 0.0230 BFGS: 9678 20:24:39 -303.321372 0.0230 BFGS: 9679 20:24:40 -303.318569 0.0851 BFGS: 9680 20:24:41 -303.321283 0.0458 BFGS: 9681 20:24:41 -303.320367 0.0319 BFGS: 9682 20:24:42 -303.320858 0.0212 BFGS: 9683 20:24:42 -303.320142 0.0627 BFGS: 9684 20:24:43 -303.321177 0.0230 BFGS: 9685 20:24:44 -303.321372 0.0230 BFGS: 9686 20:24:44 -303.318568 0.0851 BFGS: 9687 20:24:45 -303.321284 0.0458 BFGS: 9688 20:24:45 -303.320366 0.0319 BFGS: 9689 20:24:46 -303.320857 0.0213 BFGS: 9690 20:24:47 -303.320142 0.0627 BFGS: 9691 20:24:47 -303.321177 0.0230 BFGS: 9692 20:24:48 -303.321372 0.0230 BFGS: 9693 20:24:49 -303.318566 0.0851 BFGS: 9694 20:24:49 -303.321284 0.0458 BFGS: 9695 20:24:50 -303.320365 0.0318 BFGS: 9696 20:24:51 -303.320857 0.0213 BFGS: 9697 20:24:51 -303.320141 0.0627 BFGS: 9698 20:24:52 -303.321177 0.0230 BFGS: 9699 20:24:52 -303.321372 0.0230 BFGS: 9700 20:24:53 -303.318564 0.0851 BFGS: 9701 20:24:53 -303.321284 0.0458 BFGS: 9702 20:24:54 -303.320365 0.0317 BFGS: 9703 20:24:54 -303.320857 0.0213 BFGS: 9704 20:24:55 -303.320140 0.0627 BFGS: 9705 20:24:55 -303.321177 0.0230 BFGS: 9706 20:24:55 -303.321373 0.0229 BFGS: 9707 20:24:55 -303.318563 0.0851 BFGS: 9708 20:24:55 -303.321284 0.0458 BFGS: 9709 20:24:55 -303.320364 0.0317 BFGS: 9710 20:24:55 -303.320857 0.0213 BFGS: 9711 20:24:55 -303.320139 0.0628 BFGS: 9712 20:24:56 -303.321177 0.0230 BFGS: 9713 20:24:56 -303.321373 0.0229 BFGS: 9714 20:24:56 -303.318561 0.0851 BFGS: 9715 20:24:56 -303.321284 0.0458 BFGS: 9716 20:24:56 -303.320363 0.0316 BFGS: 9717 20:24:57 -303.320857 0.0213 BFGS: 9718 20:24:57 -303.320139 0.0628 BFGS: 9719 20:24:58 -303.321177 0.0230 BFGS: 9720 20:24:58 -303.321373 0.0229 BFGS: 9721 20:24:59 -303.318559 0.0851 BFGS: 9722 20:25:00 -303.321284 0.0458 BFGS: 9723 20:25:01 -303.320363 0.0315 BFGS: 9724 20:25:01 -303.320856 0.0213 BFGS: 9725 20:25:01 -303.320138 0.0628 BFGS: 9726 20:25:02 -303.321177 0.0230 BFGS: 9727 20:25:02 -303.321373 0.0229 BFGS: 9728 20:25:03 -303.318558 0.0851 BFGS: 9729 20:25:03 -303.321285 0.0458 BFGS: 9730 20:25:04 -303.320362 0.0315 BFGS: 9731 20:25:04 -303.320856 0.0213 BFGS: 9732 20:25:04 -303.320137 0.0628 BFGS: 9733 20:25:05 -303.321177 0.0230 BFGS: 9734 20:25:05 -303.321373 0.0229 BFGS: 9735 20:25:06 -303.318556 0.0851 BFGS: 9736 20:25:07 -303.321285 0.0458 BFGS: 9737 20:25:08 -303.320361 0.0314 BFGS: 9738 20:25:09 -303.320856 0.0213 BFGS: 9739 20:25:10 -303.320136 0.0628 BFGS: 9740 20:25:10 -303.321177 0.0230 BFGS: 9741 20:25:11 -303.321373 0.0229 BFGS: 9742 20:25:11 -303.318554 0.0851 BFGS: 9743 20:25:11 -303.321285 0.0459 BFGS: 9744 20:25:11 -303.320361 0.0313 BFGS: 9745 20:25:12 -303.320856 0.0213 BFGS: 9746 20:25:13 -303.320136 0.0628 BFGS: 9747 20:25:13 -303.321177 0.0229 BFGS: 9748 20:25:14 -303.321373 0.0229 BFGS: 9749 20:25:14 -303.318552 0.0852 BFGS: 9750 20:25:14 -303.321285 0.0459 BFGS: 9751 20:25:14 -303.320360 0.0313 BFGS: 9752 20:25:14 -303.320856 0.0213 BFGS: 9753 20:25:15 -303.320135 0.0629 BFGS: 9754 20:25:15 -303.321177 0.0229 BFGS: 9755 20:25:16 -303.321374 0.0229 BFGS: 9756 20:25:16 -303.318551 0.0852 BFGS: 9757 20:25:17 -303.321285 0.0459 BFGS: 9758 20:25:17 -303.320359 0.0312 BFGS: 9759 20:25:17 -303.320855 0.0213 BFGS: 9760 20:25:17 -303.320134 0.0629 BFGS: 9761 20:25:17 -303.321177 0.0229 BFGS: 9762 20:25:17 -303.321374 0.0229 BFGS: 9763 20:25:17 -303.318549 0.0852 BFGS: 9764 20:25:17 -303.321285 0.0459 BFGS: 9765 20:25:17 -303.320359 0.0311 BFGS: 9766 20:25:17 -303.320855 0.0213 BFGS: 9767 20:25:17 -303.320133 0.0629 BFGS: 9768 20:25:18 -303.321177 0.0229 BFGS: 9769 20:25:18 -303.321374 0.0228 BFGS: 9770 20:25:19 -303.318547 0.0852 BFGS: 9771 20:25:19 -303.321286 0.0459 BFGS: 9772 20:25:20 -303.320358 0.0311 BFGS: 9773 20:25:20 -303.320855 0.0213 BFGS: 9774 20:25:21 -303.320132 0.0629 BFGS: 9775 20:25:21 -303.321177 0.0229 BFGS: 9776 20:25:22 -303.321374 0.0228 BFGS: 9777 20:25:23 -303.318545 0.0852 BFGS: 9778 20:25:24 -303.321286 0.0459 BFGS: 9779 20:25:25 -303.320357 0.0310 BFGS: 9780 20:25:25 -303.320855 0.0213 BFGS: 9781 20:25:26 -303.320132 0.0629 BFGS: 9782 20:25:27 -303.321177 0.0229 BFGS: 9783 20:25:27 -303.321374 0.0228 BFGS: 9784 20:25:28 -303.318544 0.0852 BFGS: 9785 20:25:28 -303.321286 0.0459 BFGS: 9786 20:25:28 -303.320357 0.0310 BFGS: 9787 20:25:29 -303.320854 0.0213 BFGS: 9788 20:25:30 -303.320131 0.0630 BFGS: 9789 20:25:30 -303.321177 0.0229 BFGS: 9790 20:25:30 -303.321374 0.0228 BFGS: 9791 20:25:31 -303.318542 0.0852 BFGS: 9792 20:25:31 -303.321286 0.0459 BFGS: 9793 20:25:32 -303.320356 0.0309 BFGS: 9794 20:25:33 -303.320854 0.0213 BFGS: 9795 20:25:34 -303.320130 0.0630 BFGS: 9796 20:25:34 -303.321177 0.0229 BFGS: 9797 20:25:35 -303.321374 0.0228 BFGS: 9798 20:25:35 -303.318540 0.0852 BFGS: 9799 20:25:36 -303.321286 0.0459 BFGS: 9800 20:25:36 -303.320355 0.0308 BFGS: 9801 20:25:37 -303.320854 0.0213 BFGS: 9802 20:25:37 -303.320129 0.0630 BFGS: 9803 20:25:38 -303.321177 0.0229 BFGS: 9804 20:25:38 -303.321375 0.0228 BFGS: 9805 20:25:39 -303.318538 0.0852 BFGS: 9806 20:25:39 -303.321287 0.0459 BFGS: 9807 20:25:40 -303.320355 0.0308 BFGS: 9808 20:25:40 -303.320854 0.0213 BFGS: 9809 20:25:40 -303.320128 0.0630 BFGS: 9810 20:25:41 -303.321177 0.0229 BFGS: 9811 20:25:41 -303.321375 0.0228 BFGS: 9812 20:25:42 -303.318536 0.0852 BFGS: 9813 20:25:42 -303.321287 0.0459 BFGS: 9814 20:25:43 -303.320354 0.0307 BFGS: 9815 20:25:44 -303.320854 0.0213 BFGS: 9816 20:25:44 -303.320128 0.0630 BFGS: 9817 20:25:44 -303.321177 0.0229 BFGS: 9818 20:25:45 -303.321375 0.0228 BFGS: 9819 20:25:45 -303.318535 0.0852 BFGS: 9820 20:25:46 -303.321287 0.0459 BFGS: 9821 20:25:47 -303.320353 0.0307 BFGS: 9822 20:25:47 -303.320853 0.0214 BFGS: 9823 20:25:48 -303.320127 0.0630 BFGS: 9824 20:25:48 -303.321177 0.0229 BFGS: 9825 20:25:49 -303.321375 0.0227 BFGS: 9826 20:25:49 -303.318533 0.0853 BFGS: 9827 20:25:50 -303.321287 0.0459 BFGS: 9828 20:25:51 -303.320352 0.0306 BFGS: 9829 20:25:52 -303.320853 0.0214 BFGS: 9830 20:25:53 -303.320126 0.0631 BFGS: 9831 20:25:54 -303.321177 0.0229 BFGS: 9832 20:25:55 -303.321375 0.0227 BFGS: 9833 20:25:56 -303.318531 0.0853 BFGS: 9834 20:25:57 -303.321287 0.0459 BFGS: 9835 20:25:57 -303.320352 0.0306 BFGS: 9836 20:25:57 -303.320853 0.0214 BFGS: 9837 20:25:58 -303.320125 0.0631 BFGS: 9838 20:25:58 -303.321177 0.0229 BFGS: 9839 20:25:59 -303.321375 0.0227 BFGS: 9840 20:26:00 -303.318529 0.0853 BFGS: 9841 20:26:00 -303.321287 0.0459 BFGS: 9842 20:26:01 -303.320351 0.0305 BFGS: 9843 20:26:01 -303.320853 0.0214 BFGS: 9844 20:26:03 -303.320124 0.0631 BFGS: 9845 20:26:04 -303.321177 0.0229 BFGS: 9846 20:26:04 -303.321375 0.0227 BFGS: 9847 20:26:04 -303.318527 0.0853 BFGS: 9848 20:26:05 -303.321288 0.0459 BFGS: 9849 20:26:06 -303.320350 0.0305 BFGS: 9850 20:26:07 -303.320852 0.0214 BFGS: 9851 20:26:07 -303.320123 0.0631 BFGS: 9852 20:26:08 -303.321177 0.0228 BFGS: 9853 20:26:08 -303.321375 0.0227 BFGS: 9854 20:26:09 -303.318526 0.0853 BFGS: 9855 20:26:09 -303.321288 0.0459 BFGS: 9856 20:26:10 -303.320350 0.0304 BFGS: 9857 20:26:10 -303.320852 0.0214 BFGS: 9858 20:26:10 -303.320123 0.0631 BFGS: 9859 20:26:11 -303.321177 0.0228 BFGS: 9860 20:26:12 -303.321376 0.0227 BFGS: 9861 20:26:12 -303.318524 0.0853 BFGS: 9862 20:26:13 -303.321288 0.0459 BFGS: 9863 20:26:13 -303.320349 0.0304 BFGS: 9864 20:26:13 -303.320852 0.0214 BFGS: 9865 20:26:14 -303.320122 0.0632 BFGS: 9866 20:26:14 -303.321177 0.0228 BFGS: 9867 20:26:15 -303.321376 0.0227 BFGS: 9868 20:26:15 -303.318522 0.0853 BFGS: 9869 20:26:16 -303.321288 0.0459 BFGS: 9870 20:26:16 -303.320348 0.0303 BFGS: 9871 20:26:17 -303.320852 0.0214 BFGS: 9872 20:26:17 -303.320121 0.0632 BFGS: 9873 20:26:18 -303.321177 0.0228 BFGS: 9874 20:26:18 -303.321376 0.0227 BFGS: 9875 20:26:18 -303.318520 0.0853 BFGS: 9876 20:26:19 -303.321288 0.0459 BFGS: 9877 20:26:19 -303.320347 0.0303 BFGS: 9878 20:26:19 -303.320852 0.0214 BFGS: 9879 20:26:19 -303.320120 0.0632 BFGS: 9880 20:26:19 -303.321177 0.0228 BFGS: 9881 20:26:19 -303.321376 0.0226 BFGS: 9882 20:26:20 -303.318518 0.0853 BFGS: 9883 20:26:21 -303.321288 0.0459 BFGS: 9884 20:26:22 -303.320347 0.0302 BFGS: 9885 20:26:22 -303.320851 0.0214 BFGS: 9886 20:26:23 -303.320119 0.0632 BFGS: 9887 20:26:23 -303.321177 0.0228 BFGS: 9888 20:26:23 -303.321376 0.0226 BFGS: 9889 20:26:24 -303.318516 0.0853 BFGS: 9890 20:26:25 -303.321289 0.0459 BFGS: 9891 20:26:25 -303.320346 0.0302 BFGS: 9892 20:26:26 -303.320851 0.0214 BFGS: 9893 20:26:26 -303.320118 0.0632 BFGS: 9894 20:26:27 -303.321177 0.0228 BFGS: 9895 20:26:27 -303.321376 0.0226 BFGS: 9896 20:26:28 -303.318515 0.0854 BFGS: 9897 20:26:28 -303.321289 0.0459 BFGS: 9898 20:26:29 -303.320345 0.0301 BFGS: 9899 20:26:29 -303.320851 0.0214 BFGS: 9900 20:26:30 -303.320117 0.0632 BFGS: 9901 20:26:30 -303.321177 0.0228 BFGS: 9902 20:26:30 -303.321376 0.0226 BFGS: 9903 20:26:31 -303.318513 0.0854 BFGS: 9904 20:26:31 -303.321289 0.0459 BFGS: 9905 20:26:32 -303.320345 0.0301 BFGS: 9906 20:26:32 -303.320851 0.0214 BFGS: 9907 20:26:33 -303.320116 0.0633 BFGS: 9908 20:26:33 -303.321177 0.0228 BFGS: 9909 20:26:34 -303.321377 0.0226 BFGS: 9910 20:26:34 -303.318511 0.0854 BFGS: 9911 20:26:35 -303.321289 0.0459 BFGS: 9912 20:26:36 -303.320344 0.0300 BFGS: 9913 20:26:36 -303.320850 0.0214 BFGS: 9914 20:26:37 -303.320116 0.0633 BFGS: 9915 20:26:37 -303.321177 0.0228 BFGS: 9916 20:26:38 -303.321377 0.0226 BFGS: 9917 20:26:38 -303.318509 0.0854 BFGS: 9918 20:26:39 -303.321289 0.0459 BFGS: 9919 20:26:40 -303.320343 0.0300 BFGS: 9920 20:26:40 -303.320850 0.0214 BFGS: 9921 20:26:41 -303.320115 0.0633 BFGS: 9922 20:26:41 -303.321177 0.0228 BFGS: 9923 20:26:42 -303.321377 0.0226 BFGS: 9924 20:26:42 -303.318507 0.0854 BFGS: 9925 20:26:43 -303.321289 0.0459 BFGS: 9926 20:26:44 -303.320342 0.0299 BFGS: 9927 20:26:44 -303.320850 0.0214 BFGS: 9928 20:26:45 -303.320114 0.0633 BFGS: 9929 20:26:45 -303.321177 0.0228 BFGS: 9930 20:26:46 -303.321377 0.0226 BFGS: 9931 20:26:46 -303.318505 0.0854 BFGS: 9932 20:26:47 -303.321290 0.0459 BFGS: 9933 20:26:49 -303.320342 0.0299 BFGS: 9934 20:26:51 -303.320850 0.0214 BFGS: 9935 20:26:52 -303.320113 0.0633 BFGS: 9936 20:26:53 -303.321177 0.0228 BFGS: 9937 20:26:53 -303.321377 0.0226 BFGS: 9938 20:26:54 -303.318503 0.0854 BFGS: 9939 20:26:55 -303.321290 0.0459 BFGS: 9940 20:26:55 -303.320341 0.0298 BFGS: 9941 20:26:56 -303.320849 0.0214 BFGS: 9942 20:26:56 -303.320112 0.0634 BFGS: 9943 20:26:57 -303.321177 0.0228 BFGS: 9944 20:26:58 -303.321377 0.0225 BFGS: 9945 20:26:58 -303.318501 0.0854 BFGS: 9946 20:26:59 -303.321290 0.0459 BFGS: 9947 20:26:59 -303.320340 0.0298 BFGS: 9948 20:27:00 -303.320849 0.0214 BFGS: 9949 20:27:01 -303.320111 0.0634 BFGS: 9950 20:27:02 -303.321177 0.0228 BFGS: 9951 20:27:02 -303.321377 0.0225 BFGS: 9952 20:27:03 -303.318500 0.0854 BFGS: 9953 20:27:03 -303.321290 0.0459 BFGS: 9954 20:27:04 -303.320339 0.0297 BFGS: 9955 20:27:04 -303.320849 0.0214 BFGS: 9956 20:27:05 -303.320110 0.0634 BFGS: 9957 20:27:05 -303.321177 0.0228 BFGS: 9958 20:27:06 -303.321377 0.0225 BFGS: 9959 20:27:07 -303.318498 0.0855 BFGS: 9960 20:27:07 -303.321290 0.0459 BFGS: 9961 20:27:07 -303.320339 0.0297 BFGS: 9962 20:27:08 -303.320849 0.0214 BFGS: 9963 20:27:09 -303.320109 0.0634 BFGS: 9964 20:27:09 -303.321177 0.0228 BFGS: 9965 20:27:10 -303.321378 0.0225 BFGS: 9966 20:27:11 -303.318496 0.0855 BFGS: 9967 20:27:12 -303.321290 0.0459 BFGS: 9968 20:27:12 -303.320338 0.0297 BFGS: 9969 20:27:13 -303.320848 0.0214 BFGS: 9970 20:27:13 -303.320108 0.0634 BFGS: 9971 20:27:13 -303.321177 0.0227 BFGS: 9972 20:27:14 -303.321378 0.0225 BFGS: 9973 20:27:15 -303.318494 0.0855 BFGS: 9974 20:27:16 -303.321291 0.0459 BFGS: 9975 20:27:16 -303.320337 0.0296 BFGS: 9976 20:27:17 -303.320848 0.0214 BFGS: 9977 20:27:18 -303.320107 0.0634 BFGS: 9978 20:27:18 -303.321177 0.0227 BFGS: 9979 20:27:18 -303.321378 0.0225 BFGS: 9980 20:27:19 -303.318492 0.0855 BFGS: 9981 20:27:19 -303.321291 0.0459 BFGS: 9982 20:27:20 -303.320336 0.0296 BFGS: 9983 20:27:20 -303.320848 0.0215 BFGS: 9984 20:27:21 -303.320107 0.0635 BFGS: 9985 20:27:21 -303.321177 0.0227 BFGS: 9986 20:27:22 -303.321378 0.0225 BFGS: 9987 20:27:22 -303.318490 0.0855 BFGS: 9988 20:27:23 -303.321291 0.0459 BFGS: 9989 20:27:23 -303.320336 0.0295 BFGS: 9990 20:27:24 -303.320848 0.0215 BFGS: 9991 20:27:24 -303.320106 0.0635 BFGS: 9992 20:27:24 -303.321177 0.0227 BFGS: 9993 20:27:24 -303.321378 0.0225 BFGS: 9994 20:27:25 -303.318488 0.0855 BFGS: 9995 20:27:26 -303.321291 0.0459 BFGS: 9996 20:27:26 -303.320335 0.0295 BFGS: 9997 20:27:26 -303.320847 0.0215 BFGS: 9998 20:27:27 -303.320105 0.0635 BFGS: 9999 20:27:27 -303.321177 0.0227 BFGS: 10000 20:27:28 -303.321378 0.0225 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.02036025007541461 eV/Angstrom Maximum stress component: 0.00020804117655249797 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', 'V', 'V', 'V', 'V'] basis = [[0.26569061 0.25 0.71465144] [0.23430939 0.75 0.21465144] [0.73430939 0.75 0.28534856] [0.76569061 0.25 0.78534856] [0.04567792 0.25 0.50943677] [0.45432208 0.75 0.00943677] [0.95432208 0.75 0.49056323] [0.54567792 0.25 0.99056323] [0.05949666 0.98192499 0.20457984] [0.44050334 0.01807501 0.70457984] [0.94050334 0.48192499 0.79542016] [0.55949666 0.51807501 0.29542016] [0.94050334 0.01807501 0.79542016] [0.55949666 0.98192499 0.29542016] [0.05949666 0.51807501 0.20457984] [0.44050334 0.48192499 0.70457984] [0.69183519 0.8888926 0.87877174] [0.80816481 0.1111074 0.37877174] [0.30816481 0.3888926 0.12122826] [0.19183519 0.6111074 0.62122826] [0.30816481 0.1111074 0.12122826] [0.19183519 0.8888926 0.62122826] [0.69183519 0.6111074 0.87877174] [0.80816481 0.3888926 0.37877174] [0.27051829 0.25 0.53605493] [0.22948171 0.75 0.03605493] [0.72948171 0.75 0.46394507] [0.77051829 0.25 0.96394507] [0.98708445 0.25 0.62735447] [0.51291555 0.75 0.12735447] [0.01291555 0.75 0.37264553] [0.48708445 0.25 0.87264553] [0.08364103 0.07720565 0.18317347] [0.41635897 0.92279435 0.68317347] [0.91635897 0.57720565 0.81682653] [0.58364103 0.42279435 0.31682653] [0.91635897 0.92279435 0.81682653] [0.58364103 0.07720565 0.31682653] [0.08364103 0.42279435 0.18317347] [0.41635897 0.57720565 0.68317347] [0.66488357 0.98769044 0.8003874 ] [0.83511643 0.01230956 0.3003874 ] [0.33511643 0.48769044 0.1996126 ] [0.16488357 0.51230956 0.6996126 ] [0.33511643 0.01230956 0.1996126 ] [0.16488357 0.98769044 0.6996126 ] [0.66488357 0.51230956 0.8003874 ] [0.83511643 0.48769044 0.3003874 ] [0.25771783 0.25 0.00767257] [0.24228217 0.75 0.50767257] [0.74228217 0.75 0.99232743] [0.75771783 0.25 0.49232743]] cellpar = Cell([[13.84314242739873, 9.967746022193833e-35, 0.0], [-5.69444034987047e-34, 11.158259319785657, 0.0], [0.0, 0.0, 6.590774538796239]]) forces = [[ 5.88133877e-04 2.20057864e-30 -1.00709762e-03] [-5.88133877e-04 4.40115727e-30 -1.00709762e-03] [-5.88133877e-04 -4.40115728e-30 1.00709762e-03] [ 5.88133877e-04 -2.20057863e-30 1.00709762e-03] [ 5.57171722e-03 4.01191149e-38 -5.65888957e-03] [-5.57171722e-03 -1.40837033e-28 -5.65888957e-03] [-5.57171722e-03 2.81674065e-28 5.65888957e-03] [ 5.57171722e-03 1.40837033e-28 5.65888957e-03] [-1.34283509e-03 -6.94012276e-03 1.94245035e-03] [ 1.34283509e-03 6.94012276e-03 1.94245035e-03] [ 1.34283509e-03 -6.94012276e-03 -1.94245035e-03] [-1.34283509e-03 6.94012276e-03 -1.94245035e-03] [ 1.34283509e-03 6.94012276e-03 -1.94245035e-03] [-1.34283509e-03 -6.94012276e-03 -1.94245035e-03] [-1.34283509e-03 6.94012276e-03 1.94245035e-03] [ 1.34283509e-03 -6.94012276e-03 1.94245035e-03] [ 3.65684576e-06 -1.17087592e-03 7.88884635e-04] [-3.65684576e-06 1.17087592e-03 7.88884635e-04] [-3.65684576e-06 -1.17087592e-03 -7.88884635e-04] [ 3.65684576e-06 1.17087592e-03 -7.88884635e-04] [-3.65684576e-06 1.17087592e-03 -7.88884635e-04] [ 3.65684576e-06 -1.17087592e-03 -7.88884635e-04] [ 3.65684576e-06 1.17087592e-03 7.88884635e-04] [-3.65684576e-06 -1.17087592e-03 7.88884635e-04] [-3.81299047e-04 -2.74554139e-39 9.30510781e-04] [ 3.81299047e-04 2.81674066e-28 9.30510781e-04] [ 3.81299047e-04 2.74554139e-39 -9.30510781e-04] [-3.81299047e-04 2.81674066e-28 -9.30510781e-04] [-2.03602501e-02 2.81674065e-28 1.38010431e-03] [ 2.03602501e-02 1.40837033e-27 1.38010431e-03] [ 2.03602501e-02 -2.81674065e-28 -1.38010431e-03] [-2.03602501e-02 2.81674065e-28 -1.38010431e-03] [ 8.68206425e-04 6.61541208e-03 -1.84237427e-03] [-8.68206425e-04 -6.61541208e-03 -1.84237427e-03] [-8.68206425e-04 6.61541208e-03 1.84237427e-03] [ 8.68206425e-04 -6.61541208e-03 1.84237427e-03] [-8.68206425e-04 -6.61541208e-03 1.84237427e-03] [ 8.68206425e-04 6.61541208e-03 1.84237427e-03] [ 8.68206425e-04 -6.61541208e-03 -1.84237427e-03] [-8.68206425e-04 6.61541208e-03 -1.84237427e-03] [ 1.23986994e-04 1.32518130e-03 -7.35671359e-04] [-1.23986994e-04 -1.32518130e-03 -7.35671359e-04] [-1.23986994e-04 1.32518130e-03 7.35671359e-04] [ 1.23986994e-04 -1.32518130e-03 7.35671359e-04] [-1.23986994e-04 -1.32518130e-03 7.35671359e-04] [ 1.23986994e-04 1.32518130e-03 7.35671359e-04] [ 1.23986994e-04 -1.32518130e-03 -7.35671359e-04] [-1.23986994e-04 1.32518130e-03 -7.35671359e-04] [ 1.55557549e-02 1.12009116e-37 -4.75054434e-03] [-1.55557549e-02 -5.63348131e-28 -4.75054434e-03] [-1.55557549e-02 -2.94877537e-28 4.75054434e-03] [ 1.55557549e-02 1.12009116e-37 4.75054434e-03]] stress = [ 2.08041177e-04 -5.32611816e-05 -5.22184286e-06 0.00000000e+00 0.00000000e+00 2.09184376e-29] energy per atom = -5.733726064774429 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0