element(s): ['O', 'Si'] AFLOW prototype label: A2B_oC72_36_2a5b_2a2b Parameter names: ['a', 'b/a', 'c/a', 'y1', 'z1', 'y2', 'z2', 'y3', 'z3', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['14.0669', '1.2555645', '0.36251768', '0.65380127', '0.076896279', '0.69604197', '0.5771532', '0.72626998', '0.27567464', '0.62365751', '0.77482174', '0.72757319', '0.98080995', '0.54113515', '0.77204815', '0.12088756', '0.68234935', '0.59305535', '0.071862971', '0.72132696', '0.72895015', '0.25693278', '0.87809698', '0.59318281', '0.27843408', '0.22910884', '0.70459424', '0.048861868', '0.7462678', '0.29456277', '0.71077861', '0.66944199'] Parameter values for parameter set 1: ['14.1557', '1.2501819', '0.36594446', '0.66018274', '0.38902952', '0.68950304', '0.88944865', '0.72727407', '0.17510359', '0.62259511', '0.67482077', '0.72861335', '0.98472657', '0.50349747', '0.76846371', '0.12257334', '0.6647878', '0.592348', '0.069434709', '0.70638341', '0.24578123', '0.76372163', '0.49500808', '0.59221949', '0.28071631', '0.20777804', '0.70402684', '0.048424607', '0.71906753', '0.29379793', '0.71065653', '0.7142764'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0.65380127 0.07689628] [0. 0.69604197 0.5771532 ] [0.72757319 0.98080995 0.54113515] [0.77204815 0.12088756 0.68234935] [0.59305535 0.07186297 0.72132696] [0.72895015 0.25693278 0.87809698] [0.59318281 0.27843408 0.22910884] [0. 0.72626998 0.27567464] [0. 0.62365751 0.77482174] [0.70459424 0.04886187 0.7462678 ] [0.29456277 0.71077861 0.66944199]] spacegroup = 36 cell = [[14.0669, 0, 0], [0, 17.6619, 0], [0, 0, 5.0995]] ========================================= Step Time Energy fmax BFGS: 0 21:51:18 -299.220864 22.5807 BFGS: 1 21:51:19 -331.749295 19.1268 BFGS: 2 21:51:20 -363.503307 16.5060 BFGS: 3 21:51:20 -388.053157 16.5355 BFGS: 4 21:51:21 -411.153419 12.5729 BFGS: 5 21:51:21 -430.793773 12.0249 BFGS: 6 21:51:21 -444.492414 11.6844 BFGS: 7 21:51:21 -455.251659 8.1191 BFGS: 8 21:51:21 -464.671771 8.4014 BFGS: 9 21:51:21 -470.512857 5.4303 BFGS: 10 21:51:21 -474.404486 4.1658 BFGS: 11 21:51:21 -476.857904 3.3708 BFGS: 12 21:51:22 -477.720033 3.9480 BFGS: 13 21:51:22 -478.492127 3.9356 BFGS: 14 21:51:22 -479.265983 4.1545 BFGS: 15 21:51:22 -480.074465 4.2961 BFGS: 16 21:51:22 -480.922445 4.4284 BFGS: 17 21:51:23 -481.943954 4.5347 BFGS: 18 21:51:23 -483.252007 4.7304 BFGS: 19 21:51:24 -484.967071 4.9228 BFGS: 20 21:51:25 -487.177041 5.1143 BFGS: 21 21:51:25 -490.007441 5.3214 BFGS: 22 21:51:26 -493.677522 5.9116 BFGS: 23 21:51:26 -498.322682 6.7033 BFGS: 24 21:51:27 -502.763057 5.4894 BFGS: 25 21:51:27 -504.872247 7.0117 BFGS: 26 21:51:27 -506.632865 8.5533 BFGS: 27 21:51:28 -508.323117 8.7544 BFGS: 28 21:51:28 -509.892882 8.7983 BFGS: 29 21:51:29 -511.374743 8.8053 BFGS: 30 21:51:30 -512.777723 8.5797 BFGS: 31 21:51:31 -514.100704 8.3957 BFGS: 32 21:51:31 -515.350328 8.1319 BFGS: 33 21:51:32 -516.533049 7.8014 BFGS: 34 21:51:33 -517.653235 7.5492 BFGS: 35 21:51:34 -518.725438 7.1768 BFGS: 36 21:51:34 -519.752613 6.9282 BFGS: 37 21:51:34 -520.750438 6.5877 BFGS: 38 21:51:35 -521.722950 6.3477 BFGS: 39 21:51:36 -522.681422 6.0603 BFGS: 40 21:51:37 -523.630104 5.8309 BFGS: 41 21:51:38 -524.576130 5.5971 BFGS: 42 21:51:38 -525.520776 5.3776 BFGS: 43 21:51:39 -526.466822 5.1685 BFGS: 44 21:51:40 -527.414545 4.9610 BFGS: 45 21:51:41 -528.394253 4.7976 BFGS: 46 21:51:43 -529.436336 4.6003 BFGS: 47 21:51:46 -530.417157 4.4736 BFGS: 48 21:51:47 -531.647653 4.3049 BFGS: 49 21:51:48 -532.962511 4.3934 BFGS: 50 21:51:49 -534.452741 4.2700 BFGS: 51 21:51:51 -536.086768 4.3126 BFGS: 52 21:51:52 -537.931176 4.1608 BFGS: 53 21:51:53 -539.981999 4.1582 BFGS: 54 21:51:54 -542.317898 3.9458 BFGS: 55 21:51:56 -544.971908 4.0367 BFGS: 56 21:51:57 -548.091210 4.2630 BFGS: 57 21:51:58 -551.815800 4.7548 BFGS: 58 21:52:00 -556.444066 5.5482 BFGS: 59 21:52:01 -562.195168 6.5007 BFGS: 60 21:52:02 -569.253323 7.7195 BFGS: 61 21:52:04 -577.768664 8.9693 BFGS: 62 21:52:06 -587.144515 10.4150 BFGS: 63 21:52:07 -594.008282 11.8505 BFGS: 64 21:52:08 -596.995341 12.1253 BFGS: 65 21:52:09 -599.713315 12.4197 BFGS: 66 21:52:11 -602.488903 12.6912 BFGS: 67 21:52:11 -605.598882 13.0990 BFGS: 68 21:52:11 -609.102412 13.7106 BFGS: 69 21:52:13 -612.897094 14.2434 BFGS: 70 21:52:14 -617.019523 14.7917 BFGS: 71 21:52:15 -621.311882 14.8649 BFGS: 72 21:52:16 -625.722533 14.4248 BFGS: 73 21:52:17 -629.974412 12.5789 BFGS: 74 21:52:18 -633.867352 9.1164 BFGS: 75 21:52:19 -637.084558 6.0584 BFGS: 76 21:52:20 -639.402266 5.6595 BFGS: 77 21:52:21 -641.296533 5.3806 BFGS: 78 21:52:22 -643.037527 5.4926 BFGS: 79 21:52:23 -644.724446 5.9184 BFGS: 80 21:52:24 -646.380734 6.4982 BFGS: 81 21:52:24 -648.026830 6.9807 BFGS: 82 21:52:25 -649.667663 7.2750 BFGS: 83 21:52:26 -651.309328 7.5740 BFGS: 84 21:52:27 -652.950708 7.8179 BFGS: 85 21:52:28 -654.592793 8.0282 BFGS: 86 21:52:29 -656.184550 8.3372 BFGS: 87 21:52:30 -657.804266 8.7699 BFGS: 88 21:52:31 -659.414201 9.2353 BFGS: 89 21:52:32 -660.994282 9.7240 BFGS: 90 21:52:33 -662.536010 10.2134 BFGS: 91 21:52:33 -664.061460 10.6840 BFGS: 92 21:52:34 -665.581067 11.1459 BFGS: 93 21:52:34 -667.108968 11.5691 BFGS: 94 21:52:35 -668.652534 11.9933 BFGS: 95 21:52:35 -670.220320 12.3511 BFGS: 96 21:52:36 -671.808312 12.7713 BFGS: 97 21:52:37 -673.434522 13.0143 BFGS: 98 21:52:37 -675.235489 13.8389 BFGS: 99 21:52:38 -677.034761 14.2485 BFGS: 100 21:52:39 -678.840472 14.6702 BFGS: 101 21:52:39 -680.632577 14.8985 BFGS: 102 21:52:40 -682.435795 15.5483 BFGS: 103 21:52:41 -684.236031 16.2446 BFGS: 104 21:52:41 -686.039569 16.9447 BFGS: 105 21:52:42 -687.859440 17.6377 BFGS: 106 21:52:43 -689.710331 18.3210 BFGS: 107 21:52:44 -691.612386 19.0056 BFGS: 108 21:52:44 -693.592702 19.6869 BFGS: 109 21:52:45 -695.694508 20.3798 BFGS: 110 21:52:46 -697.987945 21.0880 BFGS: 111 21:52:47 -700.591311 21.8224 BFGS: 112 21:52:47 -703.695854 22.5537 BFGS: 113 21:52:49 -707.501285 23.2374 BFGS: 114 21:52:50 -712.056512 23.8347 BFGS: 115 21:52:51 -717.453269 24.4427 BFGS: 116 21:52:52 -723.764230 25.2308 BFGS: 117 21:52:52 -729.018645 26.5255 BFGS: 118 21:52:53 -731.371884 27.1801 BFGS: 119 21:52:54 -733.536606 27.7595 BFGS: 120 21:52:55 -735.723631 28.3521 BFGS: 121 21:52:55 -738.159636 28.9011 BFGS: 122 21:52:56 -741.090762 29.4048 BFGS: 123 21:52:57 -744.551148 29.8972 BFGS: 124 21:52:57 -748.616171 30.1432 BFGS: 125 21:52:58 -753.530641 30.6131 BFGS: 126 21:52:59 -759.391060 30.3775 BFGS: 127 21:52:59 -766.345833 31.1100 BFGS: 128 21:53:00 -773.710625 28.9124 BFGS: 129 21:53:01 -780.643417 26.4385 BFGS: 130 21:53:01 -785.471040 25.8299 BFGS: 131 21:53:02 -789.841105 25.9791 BFGS: 132 21:53:03 -794.054579 25.6710 BFGS: 133 21:53:03 -798.253255 25.3463 BFGS: 134 21:53:03 -802.490146 24.8331 BFGS: 135 21:53:04 -806.852642 24.1815 BFGS: 136 21:53:05 -811.475303 23.3009 BFGS: 137 21:53:07 -816.350050 22.1736 BFGS: 138 21:53:08 -821.669710 20.6757 BFGS: 139 21:53:08 -827.763272 19.5242 BFGS: 140 21:53:09 -834.254105 19.7069 BFGS: 141 21:53:10 -840.465765 19.9537 BFGS: 142 21:53:11 -846.342790 20.2635 BFGS: 143 21:53:12 -851.753673 20.6724 BFGS: 144 21:53:14 -856.759887 21.3889 BFGS: 145 21:53:15 -861.571203 24.6397 BFGS: 146 21:53:16 -866.318036 27.2442 BFGS: 147 21:53:17 -871.079103 29.1665 BFGS: 148 21:53:18 -875.967235 30.3820 BFGS: 149 21:53:20 -881.167550 30.8652 BFGS: 150 21:53:20 -887.084554 30.5370 BFGS: 151 21:53:21 -893.343719 31.1787 BFGS: 152 21:53:22 -898.522952 32.5330 BFGS: 153 21:53:23 -903.394405 33.1207 BFGS: 154 21:53:24 -908.291257 33.2446 BFGS: 155 21:53:25 -913.524508 32.9322 BFGS: 156 21:53:26 -918.594656 32.6743 BFGS: 157 21:53:27 -925.606580 29.3611 BFGS: 158 21:53:28 -931.640216 29.0959 BFGS: 159 21:53:29 -937.296460 28.3294 BFGS: 160 21:53:31 -942.930173 27.8245 BFGS: 161 21:53:32 -948.546255 26.8658 BFGS: 162 21:53:35 -954.290081 25.9264 BFGS: 163 21:53:36 -960.425305 25.4753 BFGS: 164 21:53:38 -967.177437 25.5585 BFGS: 165 21:53:39 -975.277737 26.0460 BFGS: 166 21:53:39 -983.591646 25.7914 BFGS: 167 21:53:40 -990.926398 24.3534 BFGS: 168 21:53:41 -997.605645 24.8522 BFGS: 169 21:53:42 -1004.339894 25.4065 BFGS: 170 21:53:42 -1011.125125 26.1369 BFGS: 171 21:53:42 -1017.956399 26.9640 BFGS: 172 21:53:43 -1024.902702 27.4154 BFGS: 173 21:53:44 -1032.037231 27.8761 BFGS: 174 21:53:45 -1039.736007 26.7923 BFGS: 175 21:53:46 -1048.161266 26.7668 BFGS: 176 21:53:47 -1057.057248 23.2963 BFGS: 177 21:53:48 -1064.798199 21.8538 BFGS: 178 21:53:49 -1072.955356 18.5576 BFGS: 179 21:53:50 -1079.041672 16.6428 BFGS: 180 21:53:51 -1083.656591 15.1975 BFGS: 181 21:53:52 -1087.466660 14.3322 BFGS: 182 21:53:53 -1090.581412 13.3206 BFGS: 183 21:53:55 -1093.225138 12.1640 BFGS: 184 21:53:56 -1095.329253 10.9396 BFGS: 185 21:53:57 -1097.146333 9.6807 BFGS: 186 21:53:58 -1098.588805 9.8064 BFGS: 187 21:53:58 -1099.854110 9.8429 BFGS: 188 21:53:59 -1100.929302 9.9836 BFGS: 189 21:54:00 -1101.878097 10.0724 BFGS: 190 21:54:01 -1102.754144 10.0008 BFGS: 191 21:54:02 -1103.537334 9.9502 BFGS: 192 21:54:03 -1104.286882 9.7881 BFGS: 193 21:54:05 -1104.973933 9.6299 BFGS: 194 21:54:06 -1105.637271 9.4387 BFGS: 195 21:54:08 -1106.265191 9.2440 BFGS: 196 21:54:09 -1106.875377 9.0568 BFGS: 197 21:54:11 -1107.467304 8.8711 BFGS: 198 21:54:12 -1108.047109 8.7079 BFGS: 199 21:54:15 -1108.617956 8.5567 BFGS: 200 21:54:17 -1109.183042 8.4249 BFGS: 201 21:54:19 -1109.744503 8.3090 BFGS: 202 21:54:20 -1110.304058 8.2078 BFGS: 203 21:54:21 -1110.861891 8.1199 BFGS: 204 21:54:23 -1111.420914 8.0451 BFGS: 205 21:54:24 -1111.981772 8.0293 BFGS: 206 21:54:25 -1112.545363 8.0721 BFGS: 207 21:54:25 -1113.112623 8.1100 BFGS: 208 21:54:26 -1113.684334 8.1426 BFGS: 209 21:54:27 -1114.261288 8.1697 BFGS: 210 21:54:28 -1114.844377 8.1924 BFGS: 211 21:54:28 -1115.434932 8.2124 BFGS: 212 21:54:29 -1116.034013 8.2208 BFGS: 213 21:54:30 -1116.643201 8.2220 BFGS: 214 21:54:31 -1117.264667 8.2185 BFGS: 215 21:54:31 -1117.901887 8.2036 BFGS: 216 21:54:32 -1118.556070 8.1833 BFGS: 217 21:54:32 -1119.225901 8.1583 BFGS: 218 21:54:32 -1119.905084 8.1306 BFGS: 219 21:54:33 -1120.585921 8.0926 BFGS: 220 21:54:34 -1121.261696 8.0524 BFGS: 221 21:54:34 -1121.926908 8.0006 BFGS: 222 21:54:36 -1122.580730 7.9437 BFGS: 223 21:54:37 -1123.219514 7.8820 BFGS: 224 21:54:38 -1123.843713 7.8187 BFGS: 225 21:54:39 -1124.452233 7.7502 BFGS: 226 21:54:40 -1125.046166 7.6795 BFGS: 227 21:54:41 -1125.624931 7.6052 BFGS: 228 21:54:42 -1126.189482 7.5325 BFGS: 229 21:54:43 -1126.740187 7.4592 BFGS: 230 21:54:43 -1127.278202 7.3862 BFGS: 231 21:54:44 -1127.803991 7.3137 BFGS: 232 21:54:46 -1128.318569 7.2441 BFGS: 233 21:54:47 -1128.822792 7.1761 BFGS: 234 21:54:49 -1129.318038 7.1079 BFGS: 235 21:54:49 -1129.803836 7.0408 BFGS: 236 21:54:49 -1130.281534 6.9755 BFGS: 237 21:54:51 -1130.751460 6.9121 BFGS: 238 21:54:52 -1131.214565 6.8509 BFGS: 239 21:54:53 -1131.671278 6.7918 BFGS: 240 21:54:55 -1132.122371 6.7350 BFGS: 241 21:54:56 -1132.568287 6.6805 BFGS: 242 21:54:58 -1133.009668 6.6283 BFGS: 243 21:55:00 -1133.446932 6.5785 BFGS: 244 21:55:02 -1133.880642 6.5338 BFGS: 245 21:55:04 -1134.311206 6.4885 BFGS: 246 21:55:07 -1134.738916 6.4461 BFGS: 247 21:55:08 -1135.164217 6.4090 BFGS: 248 21:55:10 -1135.587530 6.3714 BFGS: 249 21:55:11 -1136.008826 6.3362 BFGS: 250 21:55:14 -1136.428463 6.3036 BFGS: 251 21:55:18 -1136.846395 6.2735 BFGS: 252 21:55:19 -1137.262881 6.2481 BFGS: 253 21:55:21 -1137.677940 6.2228 BFGS: 254 21:55:23 -1138.091436 6.2012 BFGS: 255 21:55:25 -1138.503160 6.1813 BFGS: 256 21:55:27 -1138.913047 6.1643 BFGS: 257 21:55:27 -1139.320596 6.1504 BFGS: 258 21:55:27 -1139.725512 6.1396 BFGS: 259 21:55:28 -1140.127069 6.1341 BFGS: 260 21:55:28 -1140.524832 6.1310 BFGS: 261 21:55:29 -1140.917794 6.1311 BFGS: 262 21:55:30 -1141.306017 6.1346 BFGS: 263 21:55:30 -1141.690724 6.1404 BFGS: 264 21:55:32 -1142.074230 6.1471 BFGS: 265 21:55:32 -1142.458506 6.1538 BFGS: 266 21:55:33 -1142.844362 6.1626 BFGS: 267 21:55:34 -1143.231191 6.1713 BFGS: 268 21:55:35 -1143.619739 6.1780 BFGS: 269 21:55:36 -1144.009901 6.1848 BFGS: 270 21:55:37 -1144.401855 6.1904 BFGS: 271 21:55:38 -1144.795295 6.1958 BFGS: 272 21:55:39 -1145.189559 6.2008 BFGS: 273 21:55:40 -1145.585491 6.2070 BFGS: 274 21:55:41 -1145.983025 6.2106 BFGS: 275 21:55:41 -1146.382239 6.2123 BFGS: 276 21:55:44 -1146.782717 6.2134 BFGS: 277 21:55:45 -1147.184436 6.2133 BFGS: 278 21:55:48 -1147.587383 6.2123 BFGS: 279 21:55:50 -1147.991577 6.2101 BFGS: 280 21:55:51 -1148.397015 6.2068 BFGS: 281 21:55:52 -1148.803703 6.2024 BFGS: 282 21:55:53 -1149.211637 6.1968 BFGS: 283 21:55:54 -1149.620815 6.1902 BFGS: 284 21:55:55 -1150.031239 6.1825 BFGS: 285 21:55:57 -1150.442905 6.1737 BFGS: 286 21:55:57 -1150.855821 6.1639 BFGS: 287 21:55:59 -1151.270039 6.1532 BFGS: 288 21:56:00 -1151.685177 6.1417 BFGS: 289 21:56:00 -1152.101787 6.1290 BFGS: 290 21:56:02 -1152.519758 6.1157 BFGS: 291 21:56:02 -1152.939045 6.1017 BFGS: 292 21:56:03 -1153.359742 6.0870 BFGS: 293 21:56:04 -1153.781856 6.0718 BFGS: 294 21:56:06 -1154.205722 6.0587 BFGS: 295 21:56:07 -1154.630170 6.0430 BFGS: 296 21:56:09 -1155.056496 6.0284 BFGS: 297 21:56:11 -1155.484116 6.0122 BFGS: 298 21:56:12 -1155.914070 5.9950 BFGS: 299 21:56:14 -1156.346098 5.9805 BFGS: 300 21:56:16 -1156.780692 5.9657 BFGS: 301 21:56:18 -1157.218069 5.9493 BFGS: 302 21:56:18 -1157.658010 5.9330 BFGS: 303 21:56:20 -1158.100270 5.9639 BFGS: 304 21:56:21 -1158.545341 6.0380 BFGS: 305 21:56:23 -1158.993723 6.1113 BFGS: 306 21:56:25 -1159.445443 6.1857 BFGS: 307 21:56:26 -1159.901002 6.2615 BFGS: 308 21:56:27 -1160.360891 6.3380 BFGS: 309 21:56:28 -1160.825322 6.4192 BFGS: 310 21:56:30 -1161.294317 6.4949 BFGS: 311 21:56:31 -1161.769467 6.5747 BFGS: 312 21:56:33 -1162.250076 6.6601 BFGS: 313 21:56:36 -1162.731076 6.7241 BFGS: 314 21:56:37 -1163.219102 6.7962 BFGS: 315 21:56:37 -1163.719399 6.8767 BFGS: 316 21:56:38 -1164.237199 6.9707 BFGS: 317 21:56:39 -1164.749642 7.0434 BFGS: 318 21:56:41 -1165.273529 7.1235 BFGS: 319 21:56:41 -1165.794901 7.1947 BFGS: 320 21:56:43 -1166.318898 7.2638 BFGS: 321 21:56:44 -1166.846975 7.3299 BFGS: 322 21:56:45 -1167.380125 7.3939 BFGS: 323 21:56:46 -1167.920251 7.4548 BFGS: 324 21:56:47 -1168.469403 7.5138 BFGS: 325 21:56:51 -1169.030116 7.5722 BFGS: 326 21:56:53 -1169.604079 7.6255 BFGS: 327 21:56:55 -1170.194749 7.6763 BFGS: 328 21:56:56 -1170.806286 7.7249 BFGS: 329 21:56:57 -1171.443846 7.7714 BFGS: 330 21:56:59 -1172.113822 7.8161 BFGS: 331 21:57:00 -1172.824764 7.8594 BFGS: 332 21:57:01 -1173.588147 7.9019 BFGS: 333 21:57:03 -1174.386941 7.9426 BFGS: 334 21:57:04 -1175.198272 7.9807 BFGS: 335 21:57:06 -1176.026877 8.0182 BFGS: 336 21:57:07 -1176.880225 8.0511 BFGS: 337 21:57:08 -1177.762146 8.1568 BFGS: 338 21:57:08 -1178.679019 8.5077 BFGS: 339 21:57:09 -1179.639233 8.8825 BFGS: 340 21:57:10 -1180.648655 9.2716 BFGS: 341 21:57:11 -1181.714337 9.6848 BFGS: 342 21:57:12 -1182.842979 10.1159 BFGS: 343 21:57:14 -1184.041833 10.5728 BFGS: 344 21:57:15 -1185.317185 11.0479 BFGS: 345 21:57:16 -1186.673938 11.5431 BFGS: 346 21:57:18 -1188.117727 12.0588 BFGS: 347 21:57:19 -1189.654875 12.5945 BFGS: 348 21:57:21 -1191.291434 13.1500 BFGS: 349 21:57:24 -1193.035235 13.7286 BFGS: 350 21:57:25 -1194.891131 14.3174 BFGS: 351 21:57:26 -1196.865065 14.9253 BFGS: 352 21:57:27 -1198.961942 15.5412 BFGS: 353 21:57:30 -1201.184966 16.1668 BFGS: 354 21:57:32 -1203.537821 16.7944 BFGS: 355 21:57:33 -1206.022702 17.4122 BFGS: 356 21:57:35 -1208.630754 18.0189 BFGS: 357 21:57:36 -1211.355479 18.5999 BFGS: 358 21:57:37 -1214.183450 19.1500 BFGS: 359 21:57:38 -1217.097741 19.6518 BFGS: 360 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5.7709 BFGS: 1328 22:18:38 -2116.807796 5.1182 BFGS: 1329 22:18:39 -2116.835155 5.1163 BFGS: 1330 22:18:40 -2116.860397 5.2535 BFGS: 1331 22:18:40 -2116.872288 5.3134 BFGS: 1332 22:18:41 -2116.887857 5.3305 BFGS: 1333 22:18:42 -2116.902374 5.3217 BFGS: 1334 22:18:43 -2116.914949 5.2682 BFGS: 1335 22:18:43 -2116.923801 5.1738 BFGS: 1336 22:18:44 -2116.933045 5.0595 BFGS: 1337 22:18:45 -2116.946293 4.9422 BFGS: 1338 22:18:47 -2116.965325 4.8879 BFGS: 1339 22:18:49 -2116.986786 4.8215 BFGS: 1340 22:18:51 -2117.005600 4.8991 BFGS: 1341 22:18:53 -2117.024718 5.1105 BFGS: 1342 22:18:54 -2117.054216 5.3503 BFGS: 1343 22:18:56 -2117.107514 5.6336 BFGS: 1344 22:18:56 -2117.191116 5.8609 BFGS: 1345 22:18:58 -2117.288325 5.8941 BFGS: 1346 22:18:59 -2117.364394 5.6613 BFGS: 1347 22:19:01 -2117.425418 5.2681 BFGS: 1348 22:19:02 -2117.506511 4.6747 BFGS: 1349 22:19:03 -2117.639399 4.6768 BFGS: 1350 22:19:04 -2117.803786 4.4002 BFGS: 1351 22:19:06 -2117.940406 4.2811 BFGS: 1352 22:19:07 -2118.027534 4.7662 BFGS: 1353 22:19:08 -2118.110329 5.1492 BFGS: 1354 22:19:11 -2118.240234 5.4205 BFGS: 1355 22:19:13 -2118.371289 5.4453 BFGS: 1356 22:19:14 -2118.508072 5.3424 BFGS: 1357 22:19:16 -2118.646935 5.1689 BFGS: 1358 22:19:18 -2118.785902 4.9495 BFGS: 1359 22:19:21 -2118.925231 4.6886 BFGS: 1360 22:19:22 -2119.063170 4.3976 BFGS: 1361 22:19:23 -2119.196818 4.0783 BFGS: 1362 22:19:24 -2119.325341 3.7292 BFGS: 1363 22:19:25 -2119.449955 3.3464 BFGS: 1364 22:19:28 -2119.567892 2.9400 BFGS: 1365 22:19:30 -2119.678573 2.4950 BFGS: 1366 22:19:32 -2119.778610 2.0397 BFGS: 1367 22:19:34 -2119.870310 1.5351 BFGS: 1368 22:19:35 -2119.949685 1.0140 BFGS: 1369 22:19:37 -2120.018299 0.8776 BFGS: 1370 22:19:38 -2120.070404 1.1141 BFGS: 1371 22:19:40 -2120.110585 1.4031 BFGS: 1372 22:19:42 -2120.134466 1.6847 BFGS: 1373 22:19:42 -2120.147996 1.6875 BFGS: 1374 22:19:44 -2120.161388 1.6660 BFGS: 1375 22:19:46 -2120.165546 1.5286 BFGS: 1376 22:19:47 -2120.166544 1.4817 BFGS: 1377 22:19:49 -2120.166985 1.4788 BFGS: 1378 22:19:51 -2120.167375 1.5028 BFGS: 1379 22:19:53 -2120.167567 1.5286 BFGS: 1380 22:19:54 -2120.167716 1.5744 BFGS: 1381 22:19:55 -2120.167788 1.5855 BFGS: 1382 22:19:55 -2120.167859 1.6063 BFGS: 1383 22:19:56 -2120.167878 1.6066 BFGS: 1384 22:19:57 -2120.167893 1.6089 BFGS: 1385 22:19:58 -2120.167896 1.6088 BFGS: 1386 22:20:00 -2120.167898 1.6103 BFGS: 1387 22:20:01 -2120.167898 1.6108 BFGS: 1388 22:20:03 -2120.167899 1.6127 BFGS: 1389 22:20:04 -2120.167899 1.6134 BFGS: 1390 22:20:06 -2120.167901 1.6157 BFGS: 1391 22:20:07 -2120.167903 1.6180 BFGS: 1392 22:20:07 -2120.167909 1.6217 BFGS: 1393 22:20:08 -2120.167922 1.6268 BFGS: 1394 22:20:09 -2120.167957 1.6348 BFGS: 1395 22:20:10 -2120.168046 1.6475 BFGS: 1396 22:20:11 -2120.168279 1.6685 BFGS: 1397 22:20:13 -2120.168886 1.7047 BFGS: 1398 22:20:13 -2120.170488 1.7705 BFGS: 1399 22:20:15 -2120.174780 1.8984 BFGS: 1400 22:20:17 -2120.186945 2.1733 BFGS: 1401 22:20:19 -2120.225364 2.9646 BFGS: 1402 22:20:21 -2120.274644 3.6649 BFGS: 1403 22:20:21 -2120.334516 4.3116 BFGS: 1404 22:20:22 -2120.403618 4.9256 BFGS: 1405 22:20:24 -2120.483930 5.5144 BFGS: 1406 22:20:25 -2120.576757 6.0758 BFGS: 1407 22:20:27 -2120.683391 6.6118 BFGS: 1408 22:20:28 -2120.811811 7.1068 BFGS: 1409 22:20:30 -2120.961299 7.5546 BFGS: 1410 22:20:32 -2121.146228 7.9554 BFGS: 1411 22:20:33 -2121.361702 8.3004 BFGS: 1412 22:20:36 -2121.628035 8.5880 BFGS: 1413 22:20:38 -2121.923314 8.8188 BFGS: 1414 22:20:40 -2122.310966 8.9637 BFGS: 1415 22:20:41 -2122.648722 9.0912 BFGS: 1416 22:20:42 -2123.190693 9.0468 BFGS: 1417 22:20:43 -2123.586883 9.0523 BFGS: 1418 22:20:44 -2124.128680 8.8855 BFGS: 1419 22:20:45 -2124.625587 8.6926 BFGS: 1420 22:20:45 -2125.183725 8.3918 BFGS: 1421 22:20:46 -2125.723746 8.0301 BFGS: 1422 22:20:47 -2126.266973 7.6416 BFGS: 1423 22:20:48 -2126.823128 7.1201 BFGS: 1424 22:20:48 -2127.332361 6.6530 BFGS: 1425 22:20:51 -2127.863796 6.0401 BFGS: 1426 22:20:52 -2128.331106 5.4791 BFGS: 1427 22:20:53 -2128.834119 4.7360 BFGS: 1428 22:20:54 -2129.218894 4.1064 BFGS: 1429 22:20:56 -2129.662528 3.1268 BFGS: 1430 22:20:58 -2129.929607 2.4184 BFGS: 1431 22:21:00 -2130.206637 1.1128 BFGS: 1432 22:21:02 -2130.289045 0.4861 BFGS: 1433 22:21:02 -2130.311649 0.4678 BFGS: 1434 22:21:03 -2130.336166 0.3642 BFGS: 1435 22:21:03 -2130.362783 0.2174 BFGS: 1436 22:21:05 -2130.368411 0.1624 BFGS: 1437 22:21:05 -2130.370243 0.1530 BFGS: 1438 22:21:06 -2130.370928 0.0924 BFGS: 1439 22:21:07 -2130.371163 0.0476 BFGS: 1440 22:21:08 -2130.371248 0.0240 BFGS: 1441 22:21:08 -2130.371276 0.0122 BFGS: 1442 22:21:09 -2130.371284 0.0072 BFGS: 1443 22:21:10 -2130.371286 0.0032 BFGS: 1444 22:21:11 -2130.371286 0.0009 BFGS: 1445 22:21:12 -2130.371286 0.0003 BFGS: 1446 22:21:13 -2130.371286 0.0001 BFGS: 1447 22:21:14 -2130.371286 0.0000 BFGS: 1448 22:21:15 -2130.371286 0.0000 BFGS: 1449 22:21:17 -2130.371286 0.0000 BFGS: 1450 22:21:19 -2130.371286 0.0000 BFGS: 1451 22:21:21 -2130.371286 0.0000 BFGS: 1452 22:21:22 -2130.371286 0.0000 BFGS: 1453 22:21:22 -2130.371286 0.0000 BFGS: 1454 22:21:24 -2130.371286 0.0000 BFGS: 1455 22:21:25 -2130.371286 0.0000 BFGS: 1456 22:21:26 -2130.371286 0.0000 Minimization converged after 1456 steps. Maximum force component: 7.376681978555705e-09 eV/Angstrom Maximum stress component: 2.7656919441032247e-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', '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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 5.49648571e-01 1.68297082e-01] [0.00000000e+00 4.50351429e-01 6.68297082e-01] [5.00000000e-01 4.96485712e-02 1.68297082e-01] [5.00000000e-01 9.50351429e-01 6.68297082e-01] [3.94141272e-32 7.19715316e-01 2.41908071e-01] [5.97647924e-33 2.80284684e-01 7.41908071e-01] [5.00000000e-01 2.19715316e-01 2.41908071e-01] [5.00000000e-01 7.80284684e-01 7.41908071e-01] [6.10875653e-01 9.94540758e-01 9.32481150e-01] [3.89124347e-01 5.45924152e-03 4.32481150e-01] [6.10875653e-01 5.45924152e-03 4.32481150e-01] [3.89124347e-01 9.94540758e-01 9.32481150e-01] [1.10875653e-01 4.94540758e-01 9.32481150e-01] [8.89124347e-01 5.05459242e-01 4.32481150e-01] [1.10875653e-01 5.05459242e-01 4.32481150e-01] [8.89124347e-01 4.94540758e-01 9.32481150e-01] [8.70168498e-01 2.70052734e-01 9.04182419e-04] [1.29831502e-01 7.29947266e-01 5.00904182e-01] [8.70168498e-01 7.29947266e-01 5.00904182e-01] [1.29831502e-01 2.70052734e-01 9.04182419e-04] [3.70168498e-01 7.70052734e-01 9.04182419e-04] [6.29831502e-01 2.29947266e-01 5.00904182e-01] [3.70168498e-01 2.29947266e-01 5.00904182e-01] [6.29831502e-01 7.70052734e-01 9.04182419e-04] [6.08825946e-01 1.42726863e-01 4.48197412e-02] [3.91174054e-01 8.57273137e-01 5.44819741e-01] [6.08825946e-01 8.57273137e-01 5.44819741e-01] [3.91174054e-01 1.42726863e-01 4.48197412e-02] [1.08825946e-01 6.42726863e-01 4.48197412e-02] [8.91174054e-01 3.57273137e-01 5.44819741e-01] [1.08825946e-01 3.57273137e-01 5.44819741e-01] [8.91174054e-01 6.42726863e-01 4.48197412e-02] [7.37277049e-01 2.07499731e-01 2.14912101e-01] [2.62722951e-01 7.92500269e-01 7.14912101e-01] [7.37277049e-01 7.92500269e-01 7.14912101e-01] [2.62722951e-01 2.07499731e-01 2.14912101e-01] [2.37277049e-01 7.07499731e-01 2.14912101e-01] [7.62722951e-01 2.92500269e-01 7.14912101e-01] [2.37277049e-01 2.92500269e-01 7.14912101e-01] [7.62722951e-01 7.07499731e-01 2.14912101e-01] [6.11056020e-01 1.25106447e-01 3.47962573e-01] [3.88943980e-01 8.74893553e-01 8.47962573e-01] [6.11056020e-01 8.74893553e-01 8.47962573e-01] [3.88943980e-01 1.25106447e-01 3.47962573e-01] [1.11056020e-01 6.25106447e-01 3.47962573e-01] [8.88943980e-01 3.74893553e-01 8.47962573e-01] [1.11056020e-01 3.74893553e-01 8.47962573e-01] [8.88943980e-01 6.25106447e-01 3.47962573e-01] [8.55760103e-37 6.04052457e-01 6.99146509e-01] [0.00000000e+00 3.95947543e-01 1.99146509e-01] [5.00000000e-01 1.04052457e-01 6.99146509e-01] [5.00000000e-01 8.95947543e-01 1.99146509e-01] [3.55851551e-36 7.81889462e-01 8.59787977e-01] [0.00000000e+00 2.18110538e-01 3.59787977e-01] [5.00000000e-01 2.81889462e-01 8.59787977e-01] [5.00000000e-01 7.18110538e-01 3.59787977e-01] [8.25013061e-01 4.74857896e-02 1.85145338e-01] [1.74986939e-01 9.52514210e-01 6.85145338e-01] [8.25013061e-01 9.52514210e-01 6.85145338e-01] [1.74986939e-01 4.74857896e-02 1.85145338e-01] [3.25013061e-01 5.47485790e-01 1.85145338e-01] [6.74986939e-01 4.52514210e-01 6.85145338e-01] [3.25013061e-01 4.52514210e-01 6.85145338e-01] [6.74986939e-01 5.47485790e-01 1.85145338e-01] [1.73078280e-01 8.55781400e-01 2.52226162e-01] [8.26921720e-01 1.44218600e-01 7.52226162e-01] [1.73078280e-01 1.44218600e-01 7.52226162e-01] [8.26921720e-01 8.55781400e-01 2.52226162e-01] [6.73078280e-01 3.55781400e-01 2.52226162e-01] [3.26921720e-01 6.44218600e-01 7.52226162e-01] [6.73078280e-01 6.44218600e-01 7.52226162e-01] [3.26921720e-01 3.55781400e-01 2.52226162e-01]] cellpar = Cell([5.919722514425883, 10.772470588431197, 4.15311104513609]) forces = [[ 0.00000000e+00 3.53485568e-10 5.48880025e-09] [ 0.00000000e+00 -3.53485568e-10 5.48880025e-09] [ 0.00000000e+00 3.53485568e-10 5.48880025e-09] [ 0.00000000e+00 -3.53485568e-10 5.48880025e-09] [ 0.00000000e+00 -4.87901620e-09 2.88744903e-09] [ 0.00000000e+00 4.87901620e-09 2.88744903e-09] [ 0.00000000e+00 -4.87901620e-09 2.88744903e-09] [ 0.00000000e+00 4.87901620e-09 2.88744903e-09] [-7.37668198e-09 -1.78020640e-09 3.09131028e-10] [ 7.37668198e-09 1.78020640e-09 3.09131028e-10] [-7.37668198e-09 1.78020640e-09 3.09131028e-10] [ 7.37668198e-09 -1.78020640e-09 3.09131028e-10] [-7.37668198e-09 -1.78020640e-09 3.09131028e-10] [ 7.37668198e-09 1.78020640e-09 3.09131028e-10] [-7.37668198e-09 1.78020640e-09 3.09131028e-10] [ 7.37668198e-09 -1.78020640e-09 3.09131028e-10] [-1.20650766e-10 -3.80602612e-09 5.00602373e-09] [ 1.20650766e-10 3.80602612e-09 5.00602373e-09] [-1.20650766e-10 3.80602612e-09 5.00602373e-09] [ 1.20650766e-10 -3.80602612e-09 5.00602373e-09] [-1.20650766e-10 -3.80602612e-09 5.00602373e-09] [ 1.20650766e-10 3.80602612e-09 5.00602373e-09] [-1.20650766e-10 3.80602612e-09 5.00602373e-09] [ 1.20650766e-10 -3.80602612e-09 5.00602373e-09] [ 5.89127403e-09 6.89856370e-09 -3.53241313e-09] [-5.89127403e-09 -6.89856370e-09 -3.53241313e-09] [ 5.89127403e-09 -6.89856370e-09 -3.53241313e-09] [-5.89127403e-09 6.89856370e-09 -3.53241313e-09] [ 5.89127403e-09 6.89856370e-09 -3.53241313e-09] [-5.89127403e-09 -6.89856370e-09 -3.53241313e-09] [ 5.89127403e-09 -6.89856370e-09 -3.53241313e-09] [-5.89127403e-09 6.89856370e-09 -3.53241313e-09] [-1.30101973e-09 1.61411523e-09 -5.35941872e-09] [ 1.30101973e-09 -1.61411523e-09 -5.35941872e-09] [-1.30101973e-09 -1.61411523e-09 -5.35941872e-09] [ 1.30101973e-09 1.61411523e-09 -5.35941872e-09] [-1.30101973e-09 1.61411523e-09 -5.35941872e-09] [ 1.30101973e-09 -1.61411523e-09 -5.35941872e-09] [-1.30101973e-09 -1.61411523e-09 -5.35941872e-09] [ 1.30101973e-09 1.61411523e-09 -5.35941872e-09] [-4.56561153e-09 -5.31734331e-09 -6.49809188e-09] [ 4.56561153e-09 5.31734331e-09 -6.49809188e-09] [-4.56561153e-09 5.31734331e-09 -6.49809188e-09] [ 4.56561153e-09 -5.31734331e-09 -6.49809188e-09] [-4.56561153e-09 -5.31734331e-09 -6.49809188e-09] [ 4.56561153e-09 5.31734331e-09 -6.49809188e-09] [-4.56561153e-09 5.31734331e-09 -6.49809188e-09] [ 4.56561153e-09 -5.31734331e-09 -6.49809188e-09] [ 0.00000000e+00 8.93692049e-10 2.22747909e-10] [ 0.00000000e+00 -8.93692049e-10 2.22747909e-10] [ 0.00000000e+00 8.93692049e-10 2.22747909e-10] [ 0.00000000e+00 -8.93692049e-10 2.22747909e-10] [ 0.00000000e+00 3.77671600e-09 8.47770161e-10] [ 0.00000000e+00 -3.77671600e-09 8.47770161e-10] [ 0.00000000e+00 3.77671600e-09 8.47770161e-10] [ 0.00000000e+00 -3.77671600e-09 8.47770161e-10] [ 5.09957945e-09 -4.74702747e-09 2.45142199e-09] [-5.09957945e-09 4.74702747e-09 2.45142199e-09] [ 5.09957945e-09 4.74702747e-09 2.45142199e-09] [-5.09957945e-09 -4.74702747e-09 2.45142199e-09] [ 5.09957945e-09 -4.74702747e-09 2.45142199e-09] [-5.09957945e-09 4.74702747e-09 2.45142199e-09] [ 5.09957945e-09 4.74702747e-09 2.45142199e-09] [-5.09957945e-09 -4.74702747e-09 2.45142199e-09] [ 3.78633089e-09 5.15887929e-09 2.89997055e-09] [-3.78633089e-09 -5.15887929e-09 2.89997055e-09] [ 3.78633089e-09 -5.15887929e-09 2.89997055e-09] [-3.78633089e-09 5.15887929e-09 2.89997055e-09] [ 3.78633089e-09 5.15887929e-09 2.89997055e-09] [-3.78633089e-09 -5.15887929e-09 2.89997055e-09] [ 3.78633089e-09 -5.15887929e-09 2.89997055e-09] [-3.78633089e-09 5.15887929e-09 2.89997055e-09]] stress = [-1.28935262e-11 -2.76569194e-10 -6.91058344e-12 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -29.588490082934428 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0.66018274 0.38902952] [0. 0.68950304 0.88944865] [0.72861335 0.98472657 0.50349747] [0.76846371 0.12257334 0.6647878 ] [0.592348 0.06943471 0.70638341] [0.24578123 0.76372163 0.49500808] [0.59221949 0.28071631 0.20777804] [0. 0.72727407 0.17510359] [0. 0.62259511 0.67482077] [0.70402684 0.04842461 0.71906753] [0.29379793 0.71065653 0.7142764 ]] spacegroup = 36 cell = [[14.1557, 0, 0], [0, 17.6972, 0], [0, 0, 5.1802]] ========================================= Step Time Energy fmax BFGS: 0 22:21:34 -291.729558 22.7840 BFGS: 1 22:21:35 -320.003270 19.5062 BFGS: 2 22:21:36 -348.171987 16.8505 BFGS: 3 22:21:36 -377.720644 19.7772 BFGS: 4 22:21:38 -399.521570 14.2943 BFGS: 5 22:21:38 -420.020463 12.9385 BFGS: 6 22:21:39 -434.157353 12.6694 BFGS: 7 22:21:39 -447.123517 10.2702 BFGS: 8 22:21:40 -456.706248 7.8561 BFGS: 9 22:21:40 -462.629880 6.9319 BFGS: 10 22:21:40 -467.759415 6.2437 BFGS: 11 22:21:41 -470.513047 3.4523 BFGS: 12 22:21:42 -471.445107 5.2307 BFGS: 13 22:21:42 -472.377524 3.4739 BFGS: 14 22:21:44 -473.423508 3.6584 BFGS: 15 22:21:44 -474.418338 3.8451 BFGS: 16 22:21:45 -475.418593 4.0356 BFGS: 17 22:21:46 -476.526666 4.2294 BFGS: 18 22:21:47 -477.835300 4.4137 BFGS: 19 22:21:50 -479.460116 4.6129 BFGS: 20 22:21:51 -481.518969 4.8068 BFGS: 21 22:21:52 -483.364595 6.7871 BFGS: 22 22:21:53 -486.603778 6.5566 BFGS: 23 22:21:53 -490.687657 6.8156 BFGS: 24 22:21:53 -494.624209 5.5182 BFGS: 25 22:21:53 -497.487698 5.0667 BFGS: 26 22:21:54 -499.163985 6.2257 BFGS: 27 22:21:55 -500.745110 7.2705 BFGS: 28 22:21:56 -502.212044 7.9864 BFGS: 29 22:21:56 -503.632806 8.2377 BFGS: 30 22:21:57 -505.018286 8.4217 BFGS: 31 22:21:57 -506.385296 8.3558 BFGS: 32 22:21:58 -507.743431 8.2736 BFGS: 33 22:21:58 -509.101118 8.1063 BFGS: 34 22:21:59 -510.463891 7.9222 BFGS: 35 22:22:00 -511.829020 7.7016 BFGS: 36 22:22:00 -513.194022 7.4349 BFGS: 37 22:22:01 -514.556546 7.1236 BFGS: 38 22:22:02 -515.915119 6.7724 BFGS: 39 22:22:02 -517.267532 6.3851 BFGS: 40 22:22:03 -518.617731 5.9681 BFGS: 41 22:22:04 -519.962322 5.5222 BFGS: 42 22:22:05 -521.299227 5.3258 BFGS: 43 22:22:07 -522.639511 5.8857 BFGS: 44 22:22:08 -523.992913 6.5038 BFGS: 45 22:22:08 -525.353458 7.1582 BFGS: 46 22:22:09 -526.732865 7.8780 BFGS: 47 22:22:09 -528.116945 8.6335 BFGS: 48 22:22:10 -529.509834 9.4494 BFGS: 49 22:22:11 -530.875321 10.2518 BFGS: 50 22:22:12 -532.145763 10.9745 BFGS: 51 22:22:12 -533.329796 11.5237 BFGS: 52 22:22:12 -534.455284 11.8838 BFGS: 53 22:22:12 -535.583543 12.1064 BFGS: 54 22:22:12 -536.721281 12.3994 BFGS: 55 22:22:13 -537.865136 13.2350 BFGS: 56 22:22:13 -539.000552 14.1828 BFGS: 57 22:22:14 -540.112727 15.0267 BFGS: 58 22:22:15 -541.188723 16.0102 BFGS: 59 22:22:16 -542.207698 16.7700 BFGS: 60 22:22:17 -543.192810 17.7394 BFGS: 61 22:22:18 -544.156789 18.4501 BFGS: 62 22:22:20 -545.142303 19.2781 BFGS: 63 22:22:21 -546.139947 20.0859 BFGS: 64 22:22:22 -547.146642 20.9017 BFGS: 65 22:22:24 -548.162074 21.6939 BFGS: 66 22:22:25 -549.187457 22.4228 BFGS: 67 22:22:25 -550.225661 23.0531 BFGS: 68 22:22:26 -551.278753 23.5641 BFGS: 69 22:22:27 -552.347159 23.9823 BFGS: 70 22:22:28 -553.429792 24.3098 BFGS: 71 22:22:30 -554.527169 24.6008 BFGS: 72 22:22:32 -555.638291 24.8405 BFGS: 73 22:22:33 -556.761519 25.0847 BFGS: 74 22:22:33 -557.893701 25.9710 BFGS: 75 22:22:34 -559.025078 27.5391 BFGS: 76 22:22:35 -560.157391 29.1790 BFGS: 77 22:22:36 -561.291914 30.8447 BFGS: 78 22:22:37 -562.429378 32.5564 BFGS: 79 22:22:38 -563.569647 34.2914 BFGS: 80 22:22:39 -564.713339 36.0848 BFGS: 81 22:22:39 -565.860072 37.8806 BFGS: 82 22:22:40 -567.009896 39.7505 BFGS: 83 22:22:41 -568.187371 41.4130 BFGS: 84 22:22:42 -569.417207 43.4538 BFGS: 85 22:22:43 -570.524723 47.0902 BFGS: 86 22:22:44 -572.099927 48.1181 BFGS: 87 22:22:45 -573.950970 49.5049 BFGS: 88 22:22:45 -576.180601 51.0319 BFGS: 89 22:22:46 -578.666007 52.4322 BFGS: 90 22:22:46 -582.254252 54.3046 BFGS: 91 22:22:46 -585.560438 55.3362 BFGS: 92 22:22:47 -590.499245 58.8288 BFGS: 93 22:22:48 -592.996303 65.2312 BFGS: 94 22:22:49 -598.333813 65.8191 BFGS: 95 22:22:49 -605.160094 66.7830 BFGS: 96 22:22:50 -612.253088 67.7836 BFGS: 97 22:22:51 -618.501283 67.7605 BFGS: 98 22:22:52 -621.941427 67.2667 BFGS: 99 22:22:52 -624.514760 67.4320 BFGS: 100 22:22:53 -626.853940 67.5865 BFGS: 101 22:22:54 -629.169757 67.8377 BFGS: 102 22:22:54 -631.453053 68.0487 BFGS: 103 22:22:55 -633.723414 68.2671 BFGS: 104 22:22:56 -635.940653 68.3904 BFGS: 105 22:22:57 -638.145906 68.5216 BFGS: 106 22:22:57 -640.274250 68.5544 BFGS: 107 22:22:57 -642.407135 68.6198 BFGS: 108 22:22:57 -644.475661 68.5783 BFGS: 109 22:22:58 -646.550375 68.5377 BFGS: 110 22:22:58 -648.599588 68.4241 BFGS: 111 22:22:59 -650.651585 68.2977 BFGS: 112 22:23:00 -652.708170 68.1665 BFGS: 113 22:23:00 -654.797429 67.9044 BFGS: 114 22:23:01 -656.888123 67.5482 BFGS: 115 22:23:02 -658.984196 67.0603 BFGS: 116 22:23:03 -661.043321 66.5130 BFGS: 117 22:23:04 -663.069949 65.8938 BFGS: 118 22:23:05 -665.026586 65.2830 BFGS: 119 22:23:07 -666.914760 64.6991 BFGS: 120 22:23:08 -668.713324 64.2101 BFGS: 121 22:23:09 -670.430446 63.8314 BFGS: 122 22:23:10 -672.054606 63.5999 BFGS: 123 22:23:11 -673.603052 63.5016 BFGS: 124 22:23:12 -675.070050 63.5669 BFGS: 125 22:23:13 -676.488496 63.7426 BFGS: 126 22:23:15 -677.882521 63.9773 BFGS: 127 22:23:16 -679.306984 64.1171 BFGS: 128 22:23:17 -680.826073 63.9709 BFGS: 129 22:23:18 -682.411657 63.5776 BFGS: 130 22:23:18 -684.094978 62.8495 BFGS: 131 22:23:20 -685.793498 62.0139 BFGS: 132 22:23:21 -687.515865 61.0633 BFGS: 133 22:23:23 -689.217792 60.1410 BFGS: 134 22:23:24 -690.908667 59.2333 BFGS: 135 22:23:25 -692.588185 58.3490 BFGS: 136 22:23:26 -694.267086 57.4750 BFGS: 137 22:23:27 -695.946411 56.6060 BFGS: 138 22:23:28 -697.626823 55.7414 BFGS: 139 22:23:30 -699.308131 54.8836 BFGS: 140 22:23:31 -700.996079 54.0203 BFGS: 141 22:23:32 -702.690630 53.1568 BFGS: 142 22:23:33 -704.395652 52.2817 BFGS: 143 22:23:34 -706.112969 51.3971 BFGS: 144 22:23:35 -707.845766 50.4930 BFGS: 145 22:23:35 -709.595094 49.5646 BFGS: 146 22:23:36 -711.362146 48.6173 BFGS: 147 22:23:36 -713.152238 47.6368 BFGS: 148 22:23:37 -714.967555 46.6124 BFGS: 149 22:23:38 -716.807367 45.5559 BFGS: 150 22:23:38 -718.678522 44.4420 BFGS: 151 22:23:39 -720.579843 43.2772 BFGS: 152 22:23:40 -722.517421 42.0402 BFGS: 153 22:23:40 -724.479319 40.7433 BFGS: 154 22:23:41 -726.483437 39.3661 BFGS: 155 22:23:42 -728.523914 37.9174 BFGS: 156 22:23:42 -730.611793 36.8227 BFGS: 157 22:23:43 -732.741361 36.3017 BFGS: 158 22:23:44 -734.913339 35.6899 BFGS: 159 22:23:45 -737.129292 34.9583 BFGS: 160 22:23:46 -739.385171 34.1385 BFGS: 161 22:23:47 -741.679743 33.1909 BFGS: 162 22:23:49 -744.004141 32.1752 BFGS: 163 22:23:49 -746.359302 31.0164 BFGS: 164 22:23:50 -748.717447 29.8456 BFGS: 165 22:23:51 -751.101468 28.4766 BFGS: 166 22:23:52 -753.439218 27.2364 BFGS: 167 22:23:53 -755.834088 25.6161 BFGS: 168 22:23:54 -758.078590 24.4656 BFGS: 169 22:23:54 -760.473207 22.6190 BFGS: 170 22:23:55 -762.674065 21.3395 BFGS: 171 22:23:56 -764.965205 21.0726 BFGS: 172 22:23:57 -767.171571 20.9759 BFGS: 173 22:23:59 -769.413312 20.7233 BFGS: 174 22:24:00 -771.624155 20.4644 BFGS: 175 22:24:02 -773.861931 20.0996 BFGS: 176 22:24:03 -776.093402 19.7242 BFGS: 177 22:24:04 -778.329362 19.2712 BFGS: 178 22:24:05 -780.550314 18.8255 BFGS: 179 22:24:06 -782.788099 18.3144 BFGS: 180 22:24:08 -785.069782 17.8594 BFGS: 181 22:24:09 -787.451542 17.3342 BFGS: 182 22:24:10 -789.928571 16.9928 BFGS: 183 22:24:10 -792.554820 16.5472 BFGS: 184 22:24:10 -795.284797 16.3450 BFGS: 185 22:24:12 -798.107756 15.9515 BFGS: 186 22:24:13 -800.830758 15.8595 BFGS: 187 22:24:15 -803.583376 15.4074 BFGS: 188 22:24:16 -806.132208 15.3786 BFGS: 189 22:24:17 -808.692037 14.7803 BFGS: 190 22:24:18 -811.041222 14.7625 BFGS: 191 22:24:18 -813.488415 13.9593 BFGS: 192 22:24:19 -815.798660 13.8713 BFGS: 193 22:24:21 -818.337666 12.8979 BFGS: 194 22:24:21 -820.850869 12.5977 BFGS: 195 22:24:22 -823.336440 11.6832 BFGS: 196 22:24:23 -825.640146 11.2715 BFGS: 197 22:24:23 -827.835632 10.6113 BFGS: 198 22:24:24 -829.876161 10.2313 BFGS: 199 22:24:25 -831.798978 10.0480 BFGS: 200 22:24:26 -833.596343 9.9606 BFGS: 201 22:24:27 -835.292447 9.8768 BFGS: 202 22:24:28 -836.893616 9.7993 BFGS: 203 22:24:28 -838.418697 9.7240 BFGS: 204 22:24:30 -839.876546 9.6525 BFGS: 205 22:24:30 -841.280157 9.5823 BFGS: 206 22:24:30 -842.636193 9.5150 BFGS: 207 22:24:30 -843.953584 9.4490 BFGS: 208 22:24:31 -845.238046 9.3849 BFGS: 209 22:24:32 -846.492811 9.3229 BFGS: 210 22:24:32 -847.723344 9.2620 BFGS: 211 22:24:32 -848.933188 9.2019 BFGS: 212 22:24:32 -850.124638 9.1427 BFGS: 213 22:24:33 -851.301221 9.0839 BFGS: 214 22:24:33 -852.465548 9.0252 BFGS: 215 22:24:34 -853.619765 8.9837 BFGS: 216 22:24:35 -854.765113 9.0089 BFGS: 217 22:24:35 -855.904472 9.0350 BFGS: 218 22:24:36 -857.039534 9.0622 BFGS: 219 22:24:37 -858.172222 9.0935 BFGS: 220 22:24:37 -859.300600 9.1237 BFGS: 221 22:24:40 -860.426299 9.1560 BFGS: 222 22:24:41 -861.562008 9.1925 BFGS: 223 22:24:42 -862.733016 9.2320 BFGS: 224 22:24:42 -863.973215 9.2761 BFGS: 225 22:24:44 -865.284879 9.3205 BFGS: 226 22:24:44 -866.698617 9.3650 BFGS: 227 22:24:45 -868.222019 9.4098 BFGS: 228 22:24:46 -869.894706 9.4556 BFGS: 229 22:24:46 -871.738607 9.6183 BFGS: 230 22:24:47 -873.760296 10.1845 BFGS: 231 22:24:48 -875.799901 10.7607 BFGS: 232 22:24:49 -877.855888 11.3743 BFGS: 233 22:24:50 -879.835072 11.9519 BFGS: 234 22:24:51 -881.863863 12.5785 BFGS: 235 22:24:52 -883.869729 13.1745 BFGS: 236 22:24:52 -885.941548 13.8120 BFGS: 237 22:24:53 -888.029200 14.4332 BFGS: 238 22:24:54 -890.273775 15.1169 BFGS: 239 22:24:54 -892.537385 15.7500 BFGS: 240 22:24:56 -894.958794 16.4422 BFGS: 241 22:24:58 -897.423658 17.0924 BFGS: 242 22:24:59 -900.032612 17.7750 BFGS: 243 22:25:00 -902.663807 18.3802 BFGS: 244 22:25:02 -905.355565 18.9518 BFGS: 245 22:25:03 -907.953494 19.4029 BFGS: 246 22:25:05 -910.430004 19.7531 BFGS: 247 22:25:05 -912.711332 19.9783 BFGS: 248 22:25:05 -914.821055 20.1073 BFGS: 249 22:25:06 -916.788448 20.1406 BFGS: 250 22:25:07 -918.677242 20.1105 BFGS: 251 22:25:08 -920.552576 20.4232 BFGS: 252 22:25:09 -922.432934 20.6641 BFGS: 253 22:25:10 -924.350073 20.8070 BFGS: 254 22:25:11 -926.289203 20.9217 BFGS: 255 22:25:12 -928.268755 20.9313 BFGS: 256 22:25:14 -930.270390 20.9543 BFGS: 257 22:25:14 -932.321811 20.8543 BFGS: 258 22:25:15 -934.380367 20.8491 BFGS: 259 22:25:15 -936.479129 20.6885 BFGS: 260 22:25:16 -938.566787 20.6543 BFGS: 261 22:25:17 -940.638051 20.5190 BFGS: 262 22:25:18 -942.683940 20.4435 BFGS: 263 22:25:19 -944.678538 20.3337 BFGS: 264 22:25:20 -946.621374 20.2466 BFGS: 265 22:25:21 -948.495686 20.1348 BFGS: 266 22:25:22 -950.273027 20.0550 BFGS: 267 22:25:23 -951.925993 19.9748 BFGS: 268 22:25:24 -953.553269 19.9291 BFGS: 269 22:25:25 -955.182946 19.8314 BFGS: 270 22:25:25 -956.868242 19.7823 BFGS: 271 22:25:26 -958.676415 19.6356 BFGS: 272 22:25:27 -960.760780 19.5127 BFGS: 273 22:25:28 -963.099540 19.1556 BFGS: 274 22:25:29 -965.555848 19.1284 BFGS: 275 22:25:29 -968.154262 18.9735 BFGS: 276 22:25:30 -970.707803 20.3282 BFGS: 277 22:25:31 -973.322025 21.5177 BFGS: 278 22:25:33 -975.792381 22.8127 BFGS: 279 22:25:35 -978.258012 24.0073 BFGS: 280 22:25:35 -980.676307 25.2483 BFGS: 281 22:25:36 -983.136502 26.4398 BFGS: 282 22:25:37 -985.582193 27.6418 BFGS: 283 22:25:38 -988.030319 28.7781 BFGS: 284 22:25:39 -990.507673 29.9208 BFGS: 285 22:25:40 -992.789008 30.9353 BFGS: 286 22:25:40 -996.658667 32.7064 BFGS: 287 22:25:41 -999.796053 34.1973 BFGS: 288 22:25:42 -1003.423824 35.9405 BFGS: 289 22:25:43 -1007.573975 37.8395 BFGS: 290 22:25:44 -1011.920812 39.8092 BFGS: 291 22:25:45 -1016.197882 41.5871 BFGS: 292 22:25:47 -1020.318776 43.2372 BFGS: 293 22:25:47 -1024.130746 44.5388 BFGS: 294 22:25:48 -1027.749831 45.7832 BFGS: 295 22:25:49 -1031.000385 46.6309 BFGS: 296 22:25:51 -1034.135314 47.5934 BFGS: 297 22:25:52 -1036.727442 48.0458 BFGS: 298 22:25:52 -1039.452835 48.7979 BFGS: 299 22:25:53 -1041.685218 49.1214 BFGS: 300 22:25:54 -1044.078569 49.6085 BFGS: 301 22:25:54 -1046.011050 49.9246 BFGS: 302 22:25:56 -1048.114508 50.2188 BFGS: 303 22:25:56 -1049.911869 50.5109 BFGS: 304 22:25:57 -1051.871343 50.6692 BFGS: 305 22:25:59 -1053.639627 50.8982 BFGS: 306 22:26:00 -1055.569647 50.9503 BFGS: 307 22:26:01 -1057.365650 51.0680 BFGS: 308 22:26:02 -1059.351832 50.9903 BFGS: 309 22:26:02 -1061.198144 50.9717 BFGS: 310 22:26:03 -1063.312993 51.6889 BFGS: 311 22:26:04 -1065.216365 52.0971 BFGS: 312 22:26:05 -1067.529764 52.8865 BFGS: 313 22:26:06 -1069.513949 53.0831 BFGS: 314 22:26:07 -1072.069508 53.8462 BFGS: 315 22:26:07 -1074.196801 53.8728 BFGS: 316 22:26:09 -1077.000342 54.2821 BFGS: 317 22:26:10 -1079.253190 54.1987 BFGS: 318 22:26:10 -1082.378587 53.8659 BFGS: 319 22:26:10 -1084.590853 53.7075 BFGS: 320 22:26:11 -1087.795467 52.4481 BFGS: 321 22:26:12 -1090.231196 51.7952 BFGS: 322 22:26:13 -1093.206434 50.5154 BFGS: 323 22:26:14 -1096.092520 51.2824 BFGS: 324 22:26:16 -1099.304888 51.6257 BFGS: 325 22:26:17 -1102.601448 51.8025 BFGS: 326 22:26:18 -1106.157341 51.4182 BFGS: 327 22:26:19 -1109.718397 50.9572 BFGS: 328 22:26:19 -1113.668067 49.7347 BFGS: 329 22:26:20 -1117.226625 48.8078 BFGS: 330 22:26:21 -1121.862127 46.5032 BFGS: 331 22:26:21 -1125.355672 45.0795 BFGS: 332 22:26:22 -1130.051985 42.6531 BFGS: 333 22:26:22 -1134.031258 40.4525 BFGS: 334 22:26:23 -1138.652654 38.2457 BFGS: 335 22:26:25 -1142.957309 35.7352 BFGS: 336 22:26:26 -1147.619268 33.6826 BFGS: 337 22:26:26 -1152.164483 31.6145 BFGS: 338 22:26:27 -1156.799334 33.8722 BFGS: 339 22:26:28 -1161.453960 33.9068 BFGS: 340 22:26:29 -1165.988365 34.7765 BFGS: 341 22:26:30 -1170.541926 34.0843 BFGS: 342 22:26:30 -1174.888808 33.8680 BFGS: 343 22:26:31 -1179.164006 32.7464 BFGS: 344 22:26:32 -1183.216676 31.7724 BFGS: 345 22:26:32 -1187.100825 30.4271 BFGS: 346 22:26:32 -1190.773728 29.0947 BFGS: 347 22:26:32 -1194.244704 27.6472 BFGS: 348 22:26:32 -1197.517711 26.1977 BFGS: 349 22:26:33 -1200.594739 24.7727 BFGS: 350 22:26:34 -1203.494739 23.3509 BFGS: 351 22:26:34 -1206.223145 22.0027 BFGS: 352 22:26:35 -1208.800879 20.6830 BFGS: 353 22:26:36 -1211.236693 19.4567 BFGS: 354 22:26:37 -1213.556909 18.2775 BFGS: 355 22:26:38 -1215.768048 17.3277 BFGS: 356 22:26:39 -1217.897061 17.0585 BFGS: 357 22:26:40 -1219.951473 16.7435 BFGS: 358 22:26:40 -1221.961891 16.4250 BFGS: 359 22:26:42 -1223.936750 16.0375 BFGS: 360 22:26:43 -1225.914624 15.6387 BFGS: 361 22:26:43 -1227.899843 15.1368 BFGS: 362 22:26:44 -1229.942854 14.9823 BFGS: 363 22:26:45 -1232.032945 15.7204 BFGS: 364 22:26:46 -1234.211846 15.5754 BFGS: 365 22:26:47 -1236.427220 16.4876 BFGS: 366 22:26:48 -1238.678470 16.3341 BFGS: 367 22:26:48 -1240.881989 16.9946 BFGS: 368 22:26:49 -1243.009207 17.1848 BFGS: 369 22:26:49 -1245.037417 17.5267 BFGS: 370 22:26:50 -1246.979286 17.8978 BFGS: 371 22:26:51 -1248.846860 19.2958 BFGS: 372 22:26:51 -1250.665663 20.8133 BFGS: 373 22:26:52 -1252.442106 22.1638 BFGS: 374 22:26:53 -1254.189472 23.3220 BFGS: 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-2082.887587 30.4359 BFGS: 1390 22:43:57 -2083.579737 30.5796 BFGS: 1391 22:43:58 -2084.272621 30.7129 BFGS: 1392 22:43:58 -2084.964510 30.8311 BFGS: 1393 22:43:59 -2085.659211 30.9391 BFGS: 1394 22:44:00 -2086.355822 31.0273 BFGS: 1395 22:44:00 -2087.054337 31.1083 BFGS: 1396 22:44:01 -2087.754083 31.1699 BFGS: 1397 22:44:02 -2088.457436 31.2272 BFGS: 1398 22:44:04 -2089.164676 31.2540 BFGS: 1399 22:44:04 -2089.872456 31.2866 BFGS: 1400 22:44:06 -2090.586212 31.2873 BFGS: 1401 22:44:07 -2091.304743 31.2925 BFGS: 1402 22:44:08 -2092.029791 31.2625 BFGS: 1403 22:44:09 -2092.760941 31.2422 BFGS: 1404 22:44:11 -2093.497485 31.1830 BFGS: 1405 22:44:14 -2094.245055 31.1321 BFGS: 1406 22:44:15 -2094.994641 31.0471 BFGS: 1407 22:44:17 -2095.759396 30.9691 BFGS: 1408 22:44:18 -2096.527079 30.8494 BFGS: 1409 22:44:19 -2097.310861 30.7470 BFGS: 1410 22:44:21 -2098.093321 30.5948 BFGS: 1411 22:44:23 -2098.895311 30.4647 BFGS: 1412 22:44:25 -2099.699090 30.2730 BFGS: 1413 22:44:27 -2100.522821 30.1031 BFGS: 1414 22:44:28 -2101.346305 29.8755 BFGS: 1415 22:44:29 -2102.188502 29.6616 BFGS: 1416 22:44:31 -2103.035367 29.3905 BFGS: 1417 22:44:31 -2103.896920 29.1248 BFGS: 1418 22:44:32 -2104.766109 28.8118 BFGS: 1419 22:44:33 -2105.653357 28.4797 BFGS: 1420 22:44:34 -2106.550582 28.1122 BFGS: 1421 22:44:35 -2107.472210 27.7056 BFGS: 1422 22:44:35 -2108.416085 27.2648 BFGS: 1423 22:44:36 -2109.389403 26.7705 BFGS: 1424 22:44:37 -2110.397747 26.8888 BFGS: 1425 22:44:38 -2111.454904 27.0895 BFGS: 1426 22:44:40 -2112.479423 27.3336 BFGS: 1427 22:44:41 -2113.480916 27.4615 BFGS: 1428 22:44:42 -2114.480615 27.6263 BFGS: 1429 22:44:42 -2115.458001 27.6919 BFGS: 1430 22:44:42 -2116.459365 27.7802 BFGS: 1431 22:44:43 -2117.458051 27.7867 BFGS: 1432 22:44:44 -2118.485705 27.8079 BFGS: 1433 22:44:44 -2119.517485 27.7637 BFGS: 1434 22:44:45 -2120.573160 27.7335 BFGS: 1435 22:44:45 -2121.643772 27.6493 BFGS: 1436 22:44:46 -2122.730157 27.5830 BFGS: 1437 22:44:46 -2123.838898 27.4683 BFGS: 1438 22:44:47 -2124.952622 27.3795 BFGS: 1439 22:44:49 -2126.098383 27.2437 BFGS: 1440 22:44:49 -2127.235996 27.1488 BFGS: 1441 22:44:50 -2128.412117 27.0011 BFGS: 1442 22:44:51 -2129.564772 26.9140 BFGS: 1443 22:44:52 -2130.773674 26.7635 BFGS: 1444 22:44:53 -2131.927134 26.6979 BFGS: 1445 22:44:55 -2133.162223 26.5558 BFGS: 1446 22:44:56 -2134.306484 26.5173 BFGS: 1447 22:44:57 -2135.551004 26.4024 BFGS: 1448 22:44:57 -2136.700701 26.3826 BFGS: 1449 22:44:59 -2137.935773 26.3069 BFGS: 1450 22:45:00 -2139.096314 26.3007 BFGS: 1451 22:45:01 -2140.314866 26.2667 BFGS: 1452 22:45:02 -2141.484216 26.2746 BFGS: 1453 22:45:03 -2142.687585 26.2751 BFGS: 1454 22:45:04 -2143.859124 26.2965 BFGS: 1455 22:45:05 -2145.056623 26.3160 BFGS: 1456 22:45:06 -2146.237281 26.3449 BFGS: 1457 22:45:07 -2147.432191 26.3747 BFGS: 1458 22:45:09 -2148.626678 26.4028 BFGS: 1459 22:45:10 -2149.837570 26.4281 BFGS: 1460 22:45:11 -2151.046386 26.4494 BFGS: 1461 22:45:12 -2152.287486 26.4633 BFGS: 1462 22:45:13 -2153.537812 26.4650 BFGS: 1463 22:45:13 -2154.818071 26.4564 BFGS: 1464 22:45:14 -2156.118619 26.4329 BFGS: 1465 22:45:16 -2157.463903 26.3926 BFGS: 1466 22:45:18 -2158.840097 26.3367 BFGS: 1467 22:45:19 -2160.282986 26.2571 BFGS: 1468 22:45:20 -2161.772768 26.1584 BFGS: 1469 22:45:22 -2163.340781 26.0358 BFGS: 1470 22:45:23 -2164.972762 25.8900 BFGS: 1471 22:45:24 -2166.700563 25.7202 BFGS: 1472 22:45:25 -2168.500834 25.5276 BFGS: 1473 22:45:26 -2170.427472 25.3067 BFGS: 1474 22:45:27 -2172.441970 25.0547 BFGS: 1475 22:45:28 -2174.576458 24.7797 BFGS: 1476 22:45:29 -2176.822073 24.4625 BFGS: 1477 22:45:30 -2179.066043 24.1403 BFGS: 1478 22:45:31 -2181.302574 23.7870 BFGS: 1479 22:45:33 -2183.533593 23.4241 BFGS: 1480 22:45:35 -2185.753002 23.0272 BFGS: 1481 22:45:36 -2187.936834 22.6375 BFGS: 1482 22:45:38 -2190.107137 22.1898 BFGS: 1483 22:45:40 -2192.216918 21.7625 BFGS: 1484 22:45:41 -2194.292815 21.2653 BFGS: 1485 22:45:41 -2196.285855 20.8038 BFGS: 1486 22:45:42 -2198.255231 20.2507 BFGS: 1487 22:45:44 -2200.104384 19.7518 BFGS: 1488 22:45:44 -2201.951166 19.7569 BFGS: 1489 22:45:46 -2203.662759 19.6097 BFGS: 1490 22:45:46 -2205.390325 19.6136 BFGS: 1491 22:45:48 -2207.013757 19.4886 BFGS: 1492 22:45:50 -2208.506255 19.4770 BFGS: 1493 22:45:51 -2209.911066 19.4307 BFGS: 1494 22:45:53 -2211.205901 19.5360 BFGS: 1495 22:45:53 -2212.457890 19.5487 BFGS: 1496 22:45:55 -2213.645995 19.5334 BFGS: 1497 22:45:56 -2214.805667 19.4619 BFGS: 1498 22:45:57 -2215.915619 19.3778 BFGS: 1499 22:45:59 -2217.003425 19.2542 BFGS: 1500 22:46:00 -2218.035977 19.1295 BFGS: 1501 22:46:01 -2219.047258 18.9763 BFGS: 1502 22:46:01 -2220.007940 18.8262 BFGS: 1503 22:46:02 -2220.946170 18.6673 BFGS: 1504 22:46:03 -2221.828149 18.5791 BFGS: 1505 22:46:04 -2222.689527 18.4496 BFGS: 1506 22:46:05 -2223.495412 18.3602 BFGS: 1507 22:46:05 -2224.282470 18.2241 BFGS: 1508 22:46:06 -2225.020151 18.1386 BFGS: 1509 22:46:06 -2225.738866 18.0107 BFGS: 1510 22:46:09 -2226.417342 17.9317 BFGS: 1511 22:46:10 -2227.090298 17.8064 BFGS: 1512 22:46:11 -2227.729500 17.7419 BFGS: 1513 22:46:12 -2228.374800 17.6273 BFGS: 1514 22:46:13 -2229.001509 17.5802 BFGS: 1515 22:46:14 -2229.653044 17.4840 BFGS: 1516 22:46:15 -2230.306128 17.4629 BFGS: 1517 22:46:16 -2231.012592 17.3944 BFGS: 1518 22:46:18 -2231.751770 17.4138 BFGS: 1519 22:46:19 -2232.607851 17.3833 BFGS: 1520 22:46:20 -2233.503639 17.4660 BFGS: 1521 22:46:22 -2234.487205 17.5097 BFGS: 1522 22:46:23 -2235.474467 17.6524 BFGS: 1523 22:46:24 -2236.609936 17.7708 BFGS: 1524 22:46:25 -2237.813657 17.9599 BFGS: 1525 22:46:26 -2239.197970 18.1352 BFGS: 1526 22:46:27 -2240.708832 18.3503 BFGS: 1527 22:46:28 -2242.276699 18.5372 BFGS: 1528 22:46:29 -2243.584533 18.6945 BFGS: 1529 22:46:30 -2244.737709 18.8096 BFGS: 1530 22:46:31 -2245.802761 18.9114 BFGS: 1531 22:46:32 -2246.804415 18.9917 BFGS: 1532 22:46:34 -2247.768251 19.0690 BFGS: 1533 22:46:36 -2248.699846 19.1262 BFGS: 1534 22:46:37 -2249.610731 19.1844 BFGS: 1535 22:46:39 -2250.509032 19.2296 BFGS: 1536 22:46:41 -2251.399419 19.2682 BFGS: 1537 22:46:42 -2252.285394 19.2984 BFGS: 1538 22:46:43 -2253.172775 19.3221 BFGS: 1539 22:46:44 -2254.064143 19.3401 BFGS: 1540 22:46:45 -2254.957158 19.3458 BFGS: 1541 22:46:46 -2255.863159 19.3439 BFGS: 1542 22:46:47 -2256.779717 19.3307 BFGS: 1543 22:46:48 -2257.710035 19.3060 BFGS: 1544 22:46:49 -2258.661823 19.2745 BFGS: 1545 22:46:50 -2259.631561 19.2186 BFGS: 1546 22:46:50 -2260.632993 19.1516 BFGS: 1547 22:46:52 -2261.660531 19.0573 BFGS: 1548 22:46:53 -2262.739196 18.9450 BFGS: 1549 22:46:55 -2263.862554 18.7791 BFGS: 1550 22:46:56 -2265.068866 18.5833 BFGS: 1551 22:46:57 -2266.196472 18.3339 BFGS: 1552 22:46:58 -2267.219496 18.0884 BFGS: 1553 22:46:59 -2268.224255 17.7998 BFGS: 1554 22:47:01 -2269.211271 17.5156 BFGS: 1555 22:47:02 -2270.248773 17.1828 BFGS: 1556 22:47:04 -2271.314947 16.8507 BFGS: 1557 22:47:05 -2272.486773 16.4431 BFGS: 1558 22:47:06 -2273.710045 16.0291 BFGS: 1559 22:47:06 -2275.064591 15.5043 BFGS: 1560 22:47:07 -2276.190265 15.0686 BFGS: 1561 22:47:08 -2277.218999 14.6078 BFGS: 1562 22:47:09 -2278.146891 14.1970 BFGS: 1563 22:47:09 -2279.031723 13.7431 BFGS: 1564 22:47:10 -2279.847392 13.9394 BFGS: 1565 22:47:10 -2280.637061 14.3029 BFGS: 1566 22:47:12 -2281.358581 14.5555 BFGS: 1567 22:47:13 -2282.057927 14.8146 BFGS: 1568 22:47:14 -2282.680686 14.9392 BFGS: 1569 22:47:16 -2283.271882 15.0898 BFGS: 1570 22:47:17 -2283.769188 15.0476 BFGS: 1571 22:47:18 -2284.227979 15.0921 BFGS: 1572 22:47:19 -2284.552335 14.6890 BFGS: 1573 22:47:20 -2284.754058 14.6770 BFGS: 1574 22:47:21 -2284.931014 13.7208 BFGS: 1575 22:47:22 -2285.193150 13.1422 BFGS: 1576 22:47:22 -2285.400294 12.4612 BFGS: 1577 22:47:23 -2285.578309 11.9837 BFGS: 1578 22:47:24 -2285.757238 11.5237 BFGS: 1579 22:47:25 -2285.948467 11.1068 BFGS: 1580 22:47:25 -2286.185184 10.8111 BFGS: 1581 22:47:26 -2286.507300 10.9937 BFGS: 1582 22:47:28 -2286.896874 11.1164 BFGS: 1583 22:47:29 -2287.327540 11.1618 BFGS: 1584 22:47:31 -2287.821863 11.4563 BFGS: 1585 22:47:32 -2288.396582 11.9464 BFGS: 1586 22:47:33 -2288.884792 12.1919 BFGS: 1587 22:47:34 -2289.294857 12.2713 BFGS: 1588 22:47:34 -2289.676481 12.2641 BFGS: 1589 22:47:35 -2290.049125 12.2199 BFGS: 1590 22:47:35 -2290.419973 12.1665 BFGS: 1591 22:47:37 -2290.798950 12.1258 BFGS: 1592 22:47:38 -2291.190191 12.1239 BFGS: 1593 22:47:40 -2291.603401 12.1835 BFGS: 1594 22:47:40 -2292.047650 12.3409 BFGS: 1595 22:47:41 -2292.543323 12.6420 BFGS: 1596 22:47:43 -2293.125650 13.1666 BFGS: 1597 22:47:43 -2293.856856 14.0870 BFGS: 1598 22:47:45 -2294.725777 15.5757 BFGS: 1599 22:47:46 -2295.467034 16.7801 BFGS: 1600 22:47:46 -2295.983712 17.4861 BFGS: 1601 22:47:47 -2296.308354 17.8899 BFGS: 1602 22:47:49 -2296.538286 18.1626 BFGS: 1603 22:47:50 -2296.702551 18.2518 BFGS: 1604 22:47:50 -2296.978885 18.2062 BFGS: 1605 22:47:51 -2297.430501 17.8774 BFGS: 1606 22:47:53 -2297.972645 17.2214 BFGS: 1607 22:47:54 -2298.363720 16.6530 BFGS: 1608 22:47:54 -2298.635833 16.2308 BFGS: 1609 22:47:55 -2298.807532 16.1054 BFGS: 1610 22:47:56 -2299.070860 15.9679 BFGS: 1611 22:47:57 -2299.417499 15.8899 BFGS: 1612 22:47:58 -2299.852544 15.7502 BFGS: 1613 22:48:00 -2300.390067 15.6380 BFGS: 1614 22:48:01 -2300.971788 15.4863 BFGS: 1615 22:48:02 -2301.468452 15.4300 BFGS: 1616 22:48:03 -2301.836813 15.4275 BFGS: 1617 22:48:04 -2302.047758 15.5382 BFGS: 1618 22:48:05 -2302.286529 15.5836 BFGS: 1619 22:48:07 -2302.545281 15.5308 BFGS: 1620 22:48:08 -2302.814597 15.2054 BFGS: 1621 22:48:09 -2303.180589 14.6318 BFGS: 1622 22:48:10 -2303.528757 13.8917 BFGS: 1623 22:48:11 -2303.868295 13.1795 BFGS: 1624 22:48:13 -2304.194628 12.4662 BFGS: 1625 22:48:13 -2304.522956 11.7720 BFGS: 1626 22:48:14 -2304.840247 11.0800 BFGS: 1627 22:48:15 -2305.136791 10.4255 BFGS: 1628 22:48:17 -2305.369268 9.8946 BFGS: 1629 22:48:18 -2305.547430 9.4976 BFGS: 1630 22:48:18 -2305.694802 9.2075 BFGS: 1631 22:48:19 -2305.808110 9.0861 BFGS: 1632 22:48:20 -2305.970554 8.9153 BFGS: 1633 22:48:20 -2306.103430 8.7882 BFGS: 1634 22:48:21 -2306.207818 8.5471 BFGS: 1635 22:48:22 -2306.262408 8.3101 BFGS: 1636 22:48:23 -2306.301674 8.0066 BFGS: 1637 22:48:24 -2306.337832 7.7460 BFGS: 1638 22:48:26 -2306.379207 7.4863 BFGS: 1639 22:48:27 -2306.415929 7.3630 BFGS: 1640 22:48:28 -2306.439311 7.3297 BFGS: 1641 22:48:28 -2306.450636 7.3257 BFGS: 1642 22:48:29 -2306.458782 7.2820 BFGS: 1643 22:48:31 -2306.467974 7.2151 BFGS: 1644 22:48:32 -2306.479447 7.1010 BFGS: 1645 22:48:32 -2306.493109 6.9980 BFGS: 1646 22:48:34 -2306.510608 6.9297 BFGS: 1647 22:48:35 -2306.533074 6.9514 BFGS: 1648 22:48:36 -2306.566476 7.0725 BFGS: 1649 22:48:38 -2306.622425 7.2899 BFGS: 1650 22:48:39 -2306.727241 7.5427 BFGS: 1651 22:48:40 -2306.940449 7.7062 BFGS: 1652 22:48:41 -2307.351381 7.4316 BFGS: 1653 22:48:43 -2307.970354 6.2435 BFGS: 1654 22:48:44 -2308.412322 5.0503 BFGS: 1655 22:48:44 -2308.811805 3.7460 BFGS: 1656 22:48:46 -2309.177692 3.1078 BFGS: 1657 22:48:47 -2309.377593 2.8006 BFGS: 1658 22:48:48 -2309.443574 2.4160 BFGS: 1659 22:48:50 -2309.514480 1.9013 BFGS: 1660 22:48:51 -2309.542446 1.6927 BFGS: 1661 22:48:52 -2309.558612 1.7057 BFGS: 1662 22:48:54 -2309.572751 1.8469 BFGS: 1663 22:48:55 -2309.585259 1.8734 BFGS: 1664 22:48:56 -2309.601568 1.8069 BFGS: 1665 22:48:56 -2309.629238 1.7850 BFGS: 1666 22:48:57 -2309.680132 1.6913 BFGS: 1667 22:48:58 -2309.767730 1.3373 BFGS: 1668 22:48:59 -2309.881039 1.5654 BFGS: 1669 22:49:00 -2309.966955 1.2679 BFGS: 1670 22:49:01 -2309.996908 1.3461 BFGS: 1671 22:49:03 -2310.001818 1.4711 BFGS: 1672 22:49:03 -2310.002749 1.4851 BFGS: 1673 22:49:04 -2310.003608 1.4822 BFGS: 1674 22:49:05 -2310.005508 1.4606 BFGS: 1675 22:49:06 -2310.009739 1.4160 BFGS: 1676 22:49:07 -2310.019542 1.3284 BFGS: 1677 22:49:08 -2310.041286 1.1777 BFGS: 1678 22:49:09 -2310.086052 0.9649 BFGS: 1679 22:49:09 -2310.163361 1.0814 BFGS: 1680 22:49:10 -2310.257693 1.0945 BFGS: 1681 22:49:10 -2310.326539 0.6710 BFGS: 1682 22:49:12 -2310.356495 0.2945 BFGS: 1683 22:49:12 -2310.362853 0.1303 BFGS: 1684 22:49:13 -2310.363906 0.0705 BFGS: 1685 22:49:14 -2310.364119 0.0220 BFGS: 1686 22:49:16 -2310.364141 0.0062 BFGS: 1687 22:49:16 -2310.364143 0.0026 BFGS: 1688 22:49:17 -2310.364144 0.0009 BFGS: 1689 22:49:18 -2310.364144 0.0002 BFGS: 1690 22:49:19 -2310.364144 0.0001 BFGS: 1691 22:49:20 -2310.364144 0.0000 BFGS: 1692 22:49:20 -2310.364144 0.0000 BFGS: 1693 22:49:21 -2310.364144 0.0000 BFGS: 1694 22:49:22 -2310.364144 0.0000 BFGS: 1695 22:49:23 -2310.364144 0.0000 BFGS: 1696 22:49:24 -2310.364144 0.0000 BFGS: 1697 22:49:25 -2310.364144 0.0000 BFGS: 1698 22:49:26 -2310.364144 0.0000 BFGS: 1699 22:49:28 -2310.364144 0.0000 Minimization converged after 1699 steps. Maximum force component: 1.2733229542917675e-08 eV/Angstrom Maximum stress component: 3.622916975442382e-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', '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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 5.43325344e-01 5.53366273e-03] [0.00000000e+00 4.56674656e-01 5.05533663e-01] [5.00000000e-01 4.33253439e-02 5.53366273e-03] [5.00000000e-01 9.56674656e-01 5.05533663e-01] [5.30992443e-32 9.69830031e-01 5.53366276e-03] [0.00000000e+00 3.01699691e-02 5.05533663e-01] [5.00000000e-01 4.69830031e-01 5.53366276e-03] [5.00000000e-01 5.30169969e-01 5.05533663e-01] [6.10868429e-01 9.09612060e-01 5.05533663e-01] [3.89131571e-01 9.03879399e-02 5.53366275e-03] [6.10868429e-01 9.03879399e-02 5.53366275e-03] [3.89131571e-01 9.09612060e-01 5.05533663e-01] [1.10868429e-01 4.09612060e-01 5.05533663e-01] [8.89131571e-01 5.90387940e-01 5.53366275e-03] [1.10868429e-01 5.90387940e-01 5.53366275e-03] [8.89131571e-01 4.09612060e-01 5.05533663e-01] [6.57884399e-01 3.61708780e-01 5.05533663e-01] [3.42115601e-01 6.38291220e-01 5.53366276e-03] [6.57884399e-01 6.38291220e-01 5.53366276e-03] [3.42115601e-01 3.61708780e-01 5.05533663e-01] [1.57884399e-01 8.61708780e-01 5.05533663e-01] [8.42115601e-01 1.38291220e-01 5.53366276e-03] [1.57884399e-01 1.38291220e-01 5.53366276e-03] [8.42115601e-01 8.61708780e-01 5.05533663e-01] [5.86892551e-01 9.68005452e-01 5.53366276e-03] [4.13107449e-01 3.19945476e-02 5.05533663e-01] [5.86892551e-01 3.19945476e-02 5.05533663e-01] [4.13107449e-01 9.68005452e-01 5.53366276e-03] [8.68925512e-02 4.68005452e-01 5.53366276e-03] [9.13107449e-01 5.31994548e-01 5.05533663e-01] [8.68925512e-02 5.31994548e-01 5.05533663e-01] [9.13107449e-01 4.68005452e-01 5.53366276e-03] [3.92973911e-01 5.29605323e-01 5.53366275e-03] [6.07026089e-01 4.70394677e-01 5.05533663e-01] [3.92973911e-01 4.70394677e-01 5.05533663e-01] [6.07026089e-01 5.29605323e-01 5.53366275e-03] [8.92973911e-01 2.96053226e-02 5.53366275e-03] [1.07026089e-01 9.70394677e-01 5.05533663e-01] [8.92973911e-01 9.70394677e-01 5.05533663e-01] [1.07026089e-01 2.96053226e-02 5.53366275e-03] [6.05861589e-01 4.07199973e-01 5.53366276e-03] [3.94138411e-01 5.92800027e-01 5.05533663e-01] [6.05861589e-01 5.92800027e-01 5.05533663e-01] [3.94138411e-01 4.07199973e-01 5.53366276e-03] [1.05861589e-01 9.07199973e-01 5.53366276e-03] [8.94138411e-01 9.28000274e-02 5.05533663e-01] [1.05861589e-01 9.28000274e-02 5.05533663e-01] [8.94138411e-01 9.07199973e-01 5.53366276e-03] [8.93466354e-37 6.62057099e-01 5.05533663e-01] [0.00000000e+00 3.37942901e-01 5.53366273e-03] [5.00000000e-01 1.62057099e-01 5.05533663e-01] [5.00000000e-01 8.37942901e-01 5.53366273e-03] [0.00000000e+00 8.47127106e-01 5.05533663e-01] [2.96302417e-36 1.52872894e-01 5.53366276e-03] [5.00000000e-01 3.47127106e-01 5.05533663e-01] [5.00000000e-01 6.52872894e-01 5.53366276e-03] [7.36162107e-01 8.11000228e-02 5.05533663e-01] [2.63837893e-01 9.18899977e-01 5.53366276e-03] [7.36162107e-01 9.18899977e-01 5.53366276e-03] [2.63837893e-01 8.11000228e-02 5.05533663e-01] [2.36162107e-01 5.81100023e-01 5.05533663e-01] [7.63837893e-01 4.18899977e-01 5.53366276e-03] [2.36162107e-01 4.18899977e-01 5.53366276e-03] [7.63837893e-01 5.81100023e-01 5.05533663e-01] [3.40498101e-01 7.59006273e-01 5.05533663e-01] [6.59501899e-01 2.40993727e-01 5.53366276e-03] [3.40498101e-01 2.40993727e-01 5.53366276e-03] [6.59501899e-01 7.59006273e-01 5.05533663e-01] [8.40498101e-01 2.59006273e-01 5.05533663e-01] [1.59501899e-01 7.40993727e-01 5.53366276e-03] [8.40498101e-01 7.40993727e-01 5.53366276e-03] [1.59501899e-01 2.59006273e-01 5.05533663e-01]] cellpar = Cell([10.533331633676715, 10.87811391140579, 2.1606709555685057]) forces = [[ 0.00000000e+00 -1.00133363e-08 1.26114670e-09] [ 0.00000000e+00 1.00133363e-08 1.26114670e-09] [ 0.00000000e+00 -1.00133363e-08 1.26114670e-09] [ 0.00000000e+00 1.00133363e-08 1.26114670e-09] [ 0.00000000e+00 1.27332295e-08 -6.35409081e-10] [ 0.00000000e+00 -1.27332295e-08 -6.35409081e-10] [ 1.66186671e-29 1.27332295e-08 -6.35409081e-10] [-1.66186671e-29 -1.27332295e-08 -6.35409081e-10] [ 5.44846357e-09 -2.38429078e-09 9.61946346e-09] [-5.44846357e-09 2.38429078e-09 9.61946346e-09] [ 5.44846357e-09 2.38429078e-09 9.61946346e-09] [-5.44846357e-09 -2.38429078e-09 9.61946346e-09] [ 5.44846357e-09 -2.38429078e-09 9.61946346e-09] [-5.44846357e-09 2.38429078e-09 9.61946346e-09] [ 5.44846357e-09 2.38429078e-09 9.61946346e-09] [-5.44846357e-09 -2.38429078e-09 9.61946346e-09] [ 9.47015148e-09 -4.05507838e-09 5.12604498e-10] [-9.47015148e-09 4.05507838e-09 5.12604498e-10] [ 9.47015148e-09 4.05507838e-09 5.12604498e-10] [-9.47015148e-09 -4.05507838e-09 5.12604498e-10] [ 9.47015148e-09 -4.05507838e-09 5.12604498e-10] [-9.47015148e-09 4.05507838e-09 5.12604498e-10] [ 9.47015148e-09 4.05507838e-09 5.12604498e-10] [-9.47015148e-09 -4.05507838e-09 5.12604498e-10] [-5.21072200e-09 -9.11165649e-09 -9.41701398e-09] [ 5.21072200e-09 9.11165649e-09 -9.41701398e-09] [-5.21072200e-09 9.11165649e-09 -9.41701398e-09] [ 5.21072200e-09 -9.11165649e-09 -9.41701398e-09] [-5.21072200e-09 -9.11165649e-09 -9.41701398e-09] [ 5.21072200e-09 9.11165649e-09 -9.41701398e-09] [-5.21072200e-09 9.11165649e-09 -9.41701398e-09] [ 5.21072200e-09 -9.11165649e-09 -9.41701398e-09] [ 7.45835484e-09 -6.46733315e-09 4.17228943e-09] [-7.45835484e-09 6.46733315e-09 4.17228943e-09] [ 7.45835484e-09 6.46733315e-09 4.17228943e-09] [-7.45835484e-09 -6.46733315e-09 4.17228943e-09] [ 7.45835484e-09 -6.46733315e-09 4.17228943e-09] [-7.45835484e-09 6.46733315e-09 4.17228943e-09] [ 7.45835484e-09 6.46733315e-09 4.17228943e-09] [-7.45835484e-09 -6.46733315e-09 4.17228943e-09] [ 1.90128065e-09 -1.55810845e-09 -5.47181778e-09] [-1.90128065e-09 1.55810845e-09 -5.47181778e-09] [ 1.90128065e-09 1.55810845e-09 -5.47181778e-09] [-1.90128065e-09 -1.55810845e-09 -5.47181778e-09] [ 1.90128065e-09 -1.55810845e-09 -5.47181778e-09] [-1.90128065e-09 1.55810845e-09 -5.47181778e-09] [ 1.90128065e-09 1.55810845e-09 -5.47181778e-09] [-1.90128065e-09 -1.55810845e-09 -5.47181778e-09] [ 0.00000000e+00 8.35553906e-10 3.87054880e-09] [ 0.00000000e+00 -8.35553906e-10 3.87054880e-09] [ 0.00000000e+00 8.35553906e-10 3.87054880e-09] [ 0.00000000e+00 -8.35553906e-10 3.87054880e-09] [ 0.00000000e+00 -1.16949979e-08 3.19430135e-09] [ 0.00000000e+00 1.16949979e-08 3.19430135e-09] [ 0.00000000e+00 -1.16949979e-08 3.19430135e-09] [ 0.00000000e+00 1.16949979e-08 3.19430135e-09] [-3.19618347e-09 -4.36126679e-09 -1.27877914e-09] [ 3.19618347e-09 4.36126679e-09 -1.27877914e-09] [-3.19618347e-09 4.36126679e-09 -1.27877914e-09] [ 3.19618347e-09 -4.36126679e-09 -1.27877914e-09] [-3.19618347e-09 -4.36126679e-09 -1.27877914e-09] [ 3.19618347e-09 4.36126679e-09 -1.27877914e-09] [-3.19618347e-09 4.36126679e-09 -1.27877914e-09] [ 3.19618347e-09 -4.36126679e-09 -1.27877914e-09] [-1.75109853e-09 -9.32437278e-11 -1.98203973e-09] [ 1.75109853e-09 9.32437278e-11 -1.98203973e-09] [-1.75109853e-09 9.32437278e-11 -1.98203973e-09] [ 1.75109853e-09 -9.32437278e-11 -1.98203973e-09] [-1.75109853e-09 -9.32437278e-11 -1.98203973e-09] [ 1.75109853e-09 9.32437278e-11 -1.98203973e-09] [-1.75109853e-09 9.32437278e-11 -1.98203973e-09] [ 1.75109853e-09 -9.32437278e-11 -1.98203973e-09]] stress = [ 3.62291698e-10 -2.73915666e-10 -2.48204290e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -32.0883908859915 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_oC72_36_2a5b_2a2b, while relaxed is A2B_oC72_63_2c5g_2c2g. Skipping parameter set 1. No parameter sets in this group successfully added a property instance. Skipping this group.