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 14:11:46 -299.220864 22.580745 BFGS: 1 14:11:46 -331.749295 19.126831 BFGS: 2 14:11:46 -363.503307 16.505995 BFGS: 3 14:11:46 -388.053157 16.535538 BFGS: 4 14:11:46 -411.153419 12.572941 BFGS: 5 14:11:46 -430.793773 12.024879 BFGS: 6 14:11:46 -444.492414 11.684368 BFGS: 7 14:11:47 -455.251659 8.119119 BFGS: 8 14:11:47 -464.671771 8.401368 BFGS: 9 14:11:47 -470.512857 5.430343 BFGS: 10 14:11:47 -474.404486 4.165812 BFGS: 11 14:11:48 -476.857904 3.370780 BFGS: 12 14:11:48 -477.720033 3.948014 BFGS: 13 14:11:48 -478.492127 3.935553 BFGS: 14 14:11:48 -479.265983 4.154461 BFGS: 15 14:11:48 -480.074465 4.296122 BFGS: 16 14:11:48 -480.922445 4.428391 BFGS: 17 14:11:49 -481.943954 4.534739 BFGS: 18 14:11:49 -483.252007 4.730367 BFGS: 19 14:11:49 -484.967071 4.922779 BFGS: 20 14:11:49 -487.177041 5.114298 BFGS: 21 14:11:49 -490.007441 5.321389 BFGS: 22 14:11:50 -493.677522 5.911607 BFGS: 23 14:11:50 -498.322682 6.703326 BFGS: 24 14:11:50 -502.763057 5.489435 BFGS: 25 14:11:50 -504.872247 7.011720 BFGS: 26 14:11:51 -506.632865 8.553288 BFGS: 27 14:11:51 -508.323117 8.754424 BFGS: 28 14:11:51 -509.892882 8.798282 BFGS: 29 14:11:51 -511.374743 8.805330 BFGS: 30 14:11:51 -512.777723 8.579688 BFGS: 31 14:11:52 -514.100704 8.395747 BFGS: 32 14:11:52 -515.350328 8.131940 BFGS: 33 14:11:52 -516.533049 7.801386 BFGS: 34 14:11:52 -517.653235 7.549212 BFGS: 35 14:11:52 -518.725438 7.176755 BFGS: 36 14:11:52 -519.752613 6.928159 BFGS: 37 14:11:52 -520.750438 6.587736 BFGS: 38 14:11:52 -521.722950 6.347693 BFGS: 39 14:11:53 -522.681422 6.060268 BFGS: 40 14:11:53 -523.630104 5.830887 BFGS: 41 14:11:53 -524.576130 5.597057 BFGS: 42 14:11:53 -525.520776 5.377594 BFGS: 43 14:11:53 -526.466822 5.168471 BFGS: 44 14:11:53 -527.414545 4.960999 BFGS: 45 14:11:53 -528.394253 4.797552 BFGS: 46 14:11:53 -529.436336 4.600322 BFGS: 47 14:11:53 -530.417157 4.473636 BFGS: 48 14:11:53 -531.647653 4.304938 BFGS: 49 14:11:54 -532.962511 4.393421 BFGS: 50 14:11:54 -534.452741 4.270042 BFGS: 51 14:11:54 -536.086768 4.312581 BFGS: 52 14:11:54 -537.931176 4.160841 BFGS: 53 14:11:54 -539.981999 4.158205 BFGS: 54 14:11:54 -542.317898 3.945755 BFGS: 55 14:11:54 -544.971908 4.036686 BFGS: 56 14:11:54 -548.091210 4.262955 BFGS: 57 14:11:54 -551.815800 4.754764 BFGS: 58 14:11:54 -556.444066 5.548193 BFGS: 59 14:11:55 -562.195168 6.500666 BFGS: 60 14:11:55 -569.253323 7.719549 BFGS: 61 14:11:55 -577.768664 8.969314 BFGS: 62 14:11:55 -587.144515 10.414963 BFGS: 63 14:11:55 -594.008282 11.850507 BFGS: 64 14:11:55 -596.995341 12.125259 BFGS: 65 14:11:56 -599.713315 12.419671 BFGS: 66 14:11:56 -602.488903 12.691239 BFGS: 67 14:11:56 -605.598882 13.098968 BFGS: 68 14:11:56 -609.102412 13.710618 BFGS: 69 14:11:56 -612.897094 14.243434 BFGS: 70 14:11:56 -617.019523 14.791701 BFGS: 71 14:11:57 -621.311882 14.864920 BFGS: 72 14:11:57 -625.722533 14.424800 BFGS: 73 14:11:57 -629.974412 12.578877 BFGS: 74 14:11:57 -633.867352 9.116356 BFGS: 75 14:11:57 -637.084558 6.058355 BFGS: 76 14:11:57 -639.402266 5.659463 BFGS: 77 14:11:58 -641.296533 5.380619 BFGS: 78 14:11:58 -643.037527 5.492606 BFGS: 79 14:11:58 -644.724446 5.918441 BFGS: 80 14:11:58 -646.380734 6.498168 BFGS: 81 14:11:58 -648.026830 6.980682 BFGS: 82 14:11:58 -649.667663 7.274978 BFGS: 83 14:11:58 -651.309328 7.574016 BFGS: 84 14:11:58 -652.950708 7.817893 BFGS: 85 14:11:58 -654.592793 8.028185 BFGS: 86 14:11:58 -656.184550 8.337161 BFGS: 87 14:11:58 -657.804266 8.769903 BFGS: 88 14:11:58 -659.414201 9.235330 BFGS: 89 14:11:58 -660.994282 9.724003 BFGS: 90 14:11:58 -662.536010 10.213370 BFGS: 91 14:11:58 -664.061460 10.684027 BFGS: 92 14:11:59 -665.581067 11.145858 BFGS: 93 14:11:59 -667.108968 11.569130 BFGS: 94 14:11:59 -668.652534 11.993262 BFGS: 95 14:11:59 -670.220320 12.351091 BFGS: 96 14:11:59 -671.808312 12.771338 BFGS: 97 14:11:59 -673.434522 13.014314 BFGS: 98 14:11:59 -675.235489 13.838931 BFGS: 99 14:11:59 -677.034761 14.248476 BFGS: 100 14:11:59 -678.840472 14.670173 BFGS: 101 14:11:59 -680.632577 14.898517 BFGS: 102 14:11:59 -682.435795 15.548259 BFGS: 103 14:11:59 -684.236031 16.244575 BFGS: 104 14:11:59 -686.039569 16.944678 BFGS: 105 14:11:59 -687.859440 17.637745 BFGS: 106 14:11:59 -689.710331 18.320992 BFGS: 107 14:11:59 -691.612386 19.005564 BFGS: 108 14:11:59 -693.592702 19.686903 BFGS: 109 14:12:00 -695.694508 20.379808 BFGS: 110 14:12:00 -697.987945 21.088016 BFGS: 111 14:12:00 -700.591311 21.822389 BFGS: 112 14:12:00 -703.695854 22.553744 BFGS: 113 14:12:00 -707.501285 23.237417 BFGS: 114 14:12:00 -712.056512 23.834668 BFGS: 115 14:12:00 -717.453269 24.442737 BFGS: 116 14:12:00 -723.764230 25.230826 BFGS: 117 14:12:00 -729.018645 26.525507 BFGS: 118 14:12:00 -731.371884 27.180088 BFGS: 119 14:12:00 -733.536606 27.759471 BFGS: 120 14:12:00 -735.723631 28.352121 BFGS: 121 14:12:01 -738.159636 28.901104 BFGS: 122 14:12:01 -741.090762 29.404835 BFGS: 123 14:12:01 -744.551148 29.897162 BFGS: 124 14:12:01 -748.616171 30.143198 BFGS: 125 14:12:01 -753.530641 30.613058 BFGS: 126 14:12:01 -759.391060 30.377498 BFGS: 127 14:12:01 -766.345833 31.109952 BFGS: 128 14:12:01 -773.710625 28.912450 BFGS: 129 14:12:02 -780.643417 26.438511 BFGS: 130 14:12:02 -785.471040 25.829928 BFGS: 131 14:12:02 -789.841105 25.979119 BFGS: 132 14:12:02 -794.054579 25.671021 BFGS: 133 14:12:02 -798.253255 25.346337 BFGS: 134 14:12:02 -802.490146 24.833115 BFGS: 135 14:12:02 -806.852642 24.181529 BFGS: 136 14:12:02 -811.475303 23.300858 BFGS: 137 14:12:02 -816.350050 22.173602 BFGS: 138 14:12:02 -821.669710 20.675722 BFGS: 139 14:12:03 -827.763272 19.524205 BFGS: 140 14:12:03 -834.254105 19.706894 BFGS: 141 14:12:03 -840.465765 19.953652 BFGS: 142 14:12:03 -846.342790 20.263550 BFGS: 143 14:12:03 -851.753673 20.672417 BFGS: 144 14:12:03 -856.759887 21.388922 BFGS: 145 14:12:03 -861.571203 24.639708 BFGS: 146 14:12:03 -866.318036 27.244250 BFGS: 147 14:12:03 -871.079103 29.166510 BFGS: 148 14:12:04 -875.967235 30.382037 BFGS: 149 14:12:04 -881.167550 30.865203 BFGS: 150 14:12:04 -887.084554 30.536954 BFGS: 151 14:12:04 -893.343719 31.178735 BFGS: 152 14:12:04 -898.522952 32.532976 BFGS: 153 14:12:04 -903.394405 33.120682 BFGS: 154 14:12:04 -908.291257 33.244643 BFGS: 155 14:12:04 -913.524508 32.932181 BFGS: 156 14:12:05 -918.594656 32.674295 BFGS: 157 14:12:05 -925.606580 29.361073 BFGS: 158 14:12:05 -931.640216 29.095892 BFGS: 159 14:12:05 -937.296460 28.329405 BFGS: 160 14:12:05 -942.930173 27.824505 BFGS: 161 14:12:06 -948.546255 26.865769 BFGS: 162 14:12:06 -954.290081 25.926393 BFGS: 163 14:12:06 -960.425305 25.475336 BFGS: 164 14:12:06 -967.177437 25.558511 BFGS: 165 14:12:07 -975.277737 26.046016 BFGS: 166 14:12:07 -983.591646 25.791381 BFGS: 167 14:12:07 -990.926398 24.353397 BFGS: 168 14:12:07 -997.605645 24.852178 BFGS: 169 14:12:07 -1004.339894 25.406521 BFGS: 170 14:12:07 -1011.125125 26.136873 BFGS: 171 14:12:07 -1017.956399 26.963953 BFGS: 172 14:12:07 -1024.902702 27.415385 BFGS: 173 14:12:08 -1032.037231 27.876093 BFGS: 174 14:12:08 -1039.736007 26.792253 BFGS: 175 14:12:08 -1048.161266 26.766800 BFGS: 176 14:12:08 -1057.057248 23.296337 BFGS: 177 14:12:08 -1064.798199 21.853839 BFGS: 178 14:12:08 -1072.955356 18.557587 BFGS: 179 14:12:08 -1079.041672 16.642828 BFGS: 180 14:12:08 -1083.656591 15.197505 BFGS: 181 14:12:08 -1087.466660 14.332244 BFGS: 182 14:12:09 -1090.581412 13.320563 BFGS: 183 14:12:09 -1093.225138 12.164050 BFGS: 184 14:12:09 -1095.329253 10.939561 BFGS: 185 14:12:09 -1097.146333 9.680693 BFGS: 186 14:12:09 -1098.588805 9.806385 BFGS: 187 14:12:09 -1099.854110 9.842854 BFGS: 188 14:12:09 -1100.929302 9.983593 BFGS: 189 14:12:09 -1101.878097 10.072423 BFGS: 190 14:12:09 -1102.754144 10.000836 BFGS: 191 14:12:10 -1103.537334 9.950185 BFGS: 192 14:12:10 -1104.286882 9.788147 BFGS: 193 14:12:10 -1104.973933 9.629883 BFGS: 194 14:12:10 -1105.637271 9.438729 BFGS: 195 14:12:10 -1106.265191 9.243982 BFGS: 196 14:12:10 -1106.875377 9.056751 BFGS: 197 14:12:10 -1107.467304 8.871113 BFGS: 198 14:12:10 -1108.047109 8.707918 BFGS: 199 14:12:10 -1108.617956 8.556670 BFGS: 200 14:12:11 -1109.183042 8.424881 BFGS: 201 14:12:11 -1109.744503 8.309047 BFGS: 202 14:12:11 -1110.304058 8.207755 BFGS: 203 14:12:11 -1110.861891 8.119905 BFGS: 204 14:12:11 -1111.420914 8.045085 BFGS: 205 14:12:11 -1111.981772 8.029316 BFGS: 206 14:12:11 -1112.545363 8.072142 BFGS: 207 14:12:11 -1113.112623 8.109994 BFGS: 208 14:12:11 -1113.684334 8.142591 BFGS: 209 14:12:11 -1114.261288 8.169698 BFGS: 210 14:12:11 -1114.844377 8.192424 BFGS: 211 14:12:11 -1115.434932 8.212383 BFGS: 212 14:12:11 -1116.034013 8.220821 BFGS: 213 14:12:12 -1116.643201 8.222043 BFGS: 214 14:12:12 -1117.264667 8.218457 BFGS: 215 14:12:12 -1117.901887 8.203554 BFGS: 216 14:12:12 -1118.556070 8.183347 BFGS: 217 14:12:12 -1119.225901 8.158257 BFGS: 218 14:12:12 -1119.905084 8.130578 BFGS: 219 14:12:12 -1120.585921 8.092622 BFGS: 220 14:12:12 -1121.261696 8.052410 BFGS: 221 14:12:12 -1121.926908 8.000623 BFGS: 222 14:12:12 -1122.580730 7.943737 BFGS: 223 14:12:12 -1123.219514 7.882032 BFGS: 224 14:12:13 -1123.843713 7.818690 BFGS: 225 14:12:13 -1124.452233 7.750234 BFGS: 226 14:12:13 -1125.046166 7.679517 BFGS: 227 14:12:13 -1125.624931 7.605229 BFGS: 228 14:12:13 -1126.189482 7.532511 BFGS: 229 14:12:13 -1126.740187 7.459201 BFGS: 230 14:12:13 -1127.278202 7.386159 BFGS: 231 14:12:13 -1127.803991 7.313668 BFGS: 232 14:12:13 -1128.318569 7.244102 BFGS: 233 14:12:13 -1128.822792 7.176108 BFGS: 234 14:12:13 -1129.318038 7.107905 BFGS: 235 14:12:13 -1129.803836 7.040758 BFGS: 236 14:12:13 -1130.281534 6.975506 BFGS: 237 14:12:13 -1130.751460 6.912144 BFGS: 238 14:12:14 -1131.214565 6.850902 BFGS: 239 14:12:14 -1131.671278 6.791808 BFGS: 240 14:12:14 -1132.122371 6.734993 BFGS: 241 14:12:14 -1132.568287 6.680468 BFGS: 242 14:12:14 -1133.009668 6.628317 BFGS: 243 14:12:14 -1133.446932 6.578542 BFGS: 244 14:12:14 -1133.880642 6.533828 BFGS: 245 14:12:14 -1134.311206 6.488547 BFGS: 246 14:12:14 -1134.738916 6.446094 BFGS: 247 14:12:14 -1135.164217 6.408988 BFGS: 248 14:12:15 -1135.587530 6.371403 BFGS: 249 14:12:15 -1136.008826 6.336188 BFGS: 250 14:12:15 -1136.428463 6.303600 BFGS: 251 14:12:15 -1136.846395 6.273460 BFGS: 252 14:12:15 -1137.262881 6.248084 BFGS: 253 14:12:15 -1137.677940 6.222786 BFGS: 254 14:12:15 -1138.091436 6.201180 BFGS: 255 14:12:15 -1138.503160 6.181283 BFGS: 256 14:12:15 -1138.913047 6.164350 BFGS: 257 14:12:15 -1139.320596 6.150355 BFGS: 258 14:12:15 -1139.725512 6.139560 BFGS: 259 14:12:15 -1140.127069 6.134068 BFGS: 260 14:12:15 -1140.524832 6.131019 BFGS: 261 14:12:16 -1140.917794 6.131070 BFGS: 262 14:12:16 -1141.306017 6.134617 BFGS: 263 14:12:16 -1141.690724 6.140410 BFGS: 264 14:12:16 -1142.074230 6.147100 BFGS: 265 14:12:16 -1142.458506 6.153822 BFGS: 266 14:12:16 -1142.844362 6.162556 BFGS: 267 14:12:16 -1143.231191 6.171292 BFGS: 268 14:12:16 -1143.619739 6.178019 BFGS: 269 14:12:16 -1144.009901 6.184810 BFGS: 270 14:12:16 -1144.401855 6.190434 BFGS: 271 14:12:16 -1144.795295 6.195774 BFGS: 272 14:12:16 -1145.189559 6.200771 BFGS: 273 14:12:16 -1145.585491 6.206994 BFGS: 274 14:12:16 -1145.983025 6.210584 BFGS: 275 14:12:16 -1146.382239 6.212303 BFGS: 276 14:12:16 -1146.782717 6.213378 BFGS: 277 14:12:16 -1147.184436 6.213341 BFGS: 278 14:12:16 -1147.587383 6.212281 BFGS: 279 14:12:16 -1147.991577 6.210098 BFGS: 280 14:12:16 -1148.397015 6.206801 BFGS: 281 14:12:16 -1148.803703 6.202377 BFGS: 282 14:12:17 -1149.211637 6.196837 BFGS: 283 14:12:17 -1149.620815 6.190189 BFGS: 284 14:12:17 -1150.031239 6.182466 BFGS: 285 14:12:17 -1150.442905 6.173689 BFGS: 286 14:12:17 -1150.855821 6.163907 BFGS: 287 14:12:17 -1151.270039 6.153154 BFGS: 288 14:12:17 -1151.685177 6.141678 BFGS: 289 14:12:17 -1152.101787 6.129028 BFGS: 290 14:12:17 -1152.519758 6.115719 BFGS: 291 14:12:17 -1152.939045 6.101693 BFGS: 292 14:12:17 -1153.359742 6.087036 BFGS: 293 14:12:17 -1153.781856 6.071809 BFGS: 294 14:12:17 -1154.205722 6.058743 BFGS: 295 14:12:18 -1154.630170 6.043042 BFGS: 296 14:12:18 -1155.056496 6.028374 BFGS: 297 14:12:18 -1155.484116 6.012189 BFGS: 298 14:12:18 -1155.914070 5.995003 BFGS: 299 14:12:18 -1156.346098 5.980459 BFGS: 300 14:12:18 -1156.780692 5.965695 BFGS: 301 14:12:18 -1157.218069 5.949340 BFGS: 302 14:12:18 -1157.658010 5.932979 BFGS: 303 14:12:18 -1158.100270 5.963917 BFGS: 304 14:12:18 -1158.545341 6.037974 BFGS: 305 14:12:19 -1158.993723 6.111325 BFGS: 306 14:12:19 -1159.445443 6.185740 BFGS: 307 14:12:19 -1159.901002 6.261468 BFGS: 308 14:12:19 -1160.360891 6.337981 BFGS: 309 14:12:19 -1160.825322 6.419215 BFGS: 310 14:12:19 -1161.294317 6.494866 BFGS: 311 14:12:19 -1161.769467 6.574674 BFGS: 312 14:12:19 -1162.250076 6.660140 BFGS: 313 14:12:19 -1162.731076 6.724117 BFGS: 314 14:12:19 -1163.219102 6.796180 BFGS: 315 14:12:20 -1163.719399 6.876679 BFGS: 316 14:12:20 -1164.237199 6.970716 BFGS: 317 14:12:20 -1164.749642 7.043374 BFGS: 318 14:12:20 -1165.273529 7.123461 BFGS: 319 14:12:20 -1165.794901 7.194731 BFGS: 320 14:12:20 -1166.318898 7.263770 BFGS: 321 14:12:20 -1166.846975 7.329887 BFGS: 322 14:12:20 -1167.380125 7.393918 BFGS: 323 14:12:20 -1167.920251 7.454818 BFGS: 324 14:12:20 -1168.469403 7.513772 BFGS: 325 14:12:20 -1169.030116 7.572162 BFGS: 326 14:12:20 -1169.604079 7.625475 BFGS: 327 14:12:21 -1170.194749 7.676331 BFGS: 328 14:12:21 -1170.806286 7.724928 BFGS: 329 14:12:21 -1171.443846 7.771435 BFGS: 330 14:12:21 -1172.113822 7.816095 BFGS: 331 14:12:21 -1172.824764 7.859402 BFGS: 332 14:12:21 -1173.588147 7.901935 BFGS: 333 14:12:21 -1174.386941 7.942634 BFGS: 334 14:12:21 -1175.198272 7.980692 BFGS: 335 14:12:21 -1176.026877 8.018174 BFGS: 336 14:12:21 -1176.880225 8.051076 BFGS: 337 14:12:21 -1177.762146 8.156823 BFGS: 338 14:12:21 -1178.679019 8.507691 BFGS: 339 14:12:22 -1179.639233 8.882485 BFGS: 340 14:12:22 -1180.648655 9.271639 BFGS: 341 14:12:22 -1181.714337 9.684821 BFGS: 342 14:12:22 -1182.842979 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14.274490 BFGS: 1285 14:14:45 -2100.929012 10.740953 BFGS: 1286 14:14:45 -2102.116101 9.953534 BFGS: 1287 14:14:45 -2103.031148 8.722635 BFGS: 1288 14:14:46 -2103.609261 10.854700 BFGS: 1289 14:14:46 -2103.940580 9.357071 BFGS: 1290 14:14:46 -2104.577743 8.220370 BFGS: 1291 14:14:46 -2105.004306 7.706100 BFGS: 1292 14:14:47 -2105.357235 7.916440 BFGS: 1293 14:14:47 -2105.763432 8.280327 BFGS: 1294 14:14:47 -2106.188027 8.804768 BFGS: 1295 14:14:47 -2106.713524 9.256327 BFGS: 1296 14:14:47 -2107.277043 9.361775 BFGS: 1297 14:14:48 -2107.814928 8.945324 BFGS: 1298 14:14:48 -2108.377327 8.484658 BFGS: 1299 14:14:48 -2109.004390 7.779821 BFGS: 1300 14:14:48 -2109.698431 7.512092 BFGS: 1301 14:14:49 -2110.391618 8.202484 BFGS: 1302 14:14:49 -2110.956113 8.213876 BFGS: 1303 14:14:49 -2111.484270 7.654098 BFGS: 1304 14:14:49 -2111.965860 6.705227 BFGS: 1305 14:14:50 -2112.374990 5.633933 BFGS: 1306 14:14:50 -2112.707261 5.238412 BFGS: 1307 14:14:50 -2112.974056 5.319284 BFGS: 1308 14:14:50 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14:14:56 -2116.887857 5.330474 BFGS: 1333 14:14:56 -2116.902374 5.321728 BFGS: 1334 14:14:56 -2116.914949 5.268206 BFGS: 1335 14:14:56 -2116.923801 5.173811 BFGS: 1336 14:14:57 -2116.933045 5.059544 BFGS: 1337 14:14:57 -2116.946293 4.942237 BFGS: 1338 14:14:57 -2116.965325 4.887854 BFGS: 1339 14:14:57 -2116.986786 4.821480 BFGS: 1340 14:14:58 -2117.005600 4.899128 BFGS: 1341 14:14:58 -2117.024718 5.110540 BFGS: 1342 14:14:58 -2117.054216 5.350302 BFGS: 1343 14:14:58 -2117.107514 5.633601 BFGS: 1344 14:14:59 -2117.191116 5.860930 BFGS: 1345 14:14:59 -2117.288325 5.894064 BFGS: 1346 14:14:59 -2117.364394 5.661307 BFGS: 1347 14:14:59 -2117.425418 5.268050 BFGS: 1348 14:15:00 -2117.506511 4.674714 BFGS: 1349 14:15:00 -2117.639399 4.676775 BFGS: 1350 14:15:00 -2117.803786 4.400189 BFGS: 1351 14:15:00 -2117.940406 4.281102 BFGS: 1352 14:15:01 -2118.027534 4.766201 BFGS: 1353 14:15:01 -2118.110329 5.149206 BFGS: 1354 14:15:01 -2118.240234 5.420521 BFGS: 1355 14:15:01 -2118.371289 5.445333 BFGS: 1356 14:15:02 -2118.508072 5.342400 BFGS: 1357 14:15:02 -2118.646935 5.168867 BFGS: 1358 14:15:02 -2118.785902 4.949537 BFGS: 1359 14:15:02 -2118.925231 4.688609 BFGS: 1360 14:15:03 -2119.063170 4.397594 BFGS: 1361 14:15:03 -2119.196818 4.078251 BFGS: 1362 14:15:03 -2119.325341 3.729230 BFGS: 1363 14:15:03 -2119.449955 3.346396 BFGS: 1364 14:15:04 -2119.567892 2.940035 BFGS: 1365 14:15:04 -2119.678573 2.494958 BFGS: 1366 14:15:04 -2119.778610 2.039681 BFGS: 1367 14:15:04 -2119.870310 1.535130 BFGS: 1368 14:15:05 -2119.949685 1.013994 BFGS: 1369 14:15:05 -2120.018299 0.877613 BFGS: 1370 14:15:05 -2120.070404 1.114079 BFGS: 1371 14:15:05 -2120.110585 1.403136 BFGS: 1372 14:15:06 -2120.134466 1.684674 BFGS: 1373 14:15:06 -2120.147996 1.687527 BFGS: 1374 14:15:06 -2120.161388 1.665986 BFGS: 1375 14:15:06 -2120.165546 1.528616 BFGS: 1376 14:15:07 -2120.166544 1.481748 BFGS: 1377 14:15:07 -2120.166985 1.478762 BFGS: 1378 14:15:07 -2120.167375 1.502836 BFGS: 1379 14:15:07 -2120.167567 1.528633 BFGS: 1380 14:15:08 -2120.167716 1.574408 BFGS: 1381 14:15:08 -2120.167788 1.585489 BFGS: 1382 14:15:08 -2120.167859 1.606333 BFGS: 1383 14:15:08 -2120.167878 1.606602 BFGS: 1384 14:15:09 -2120.167893 1.608939 BFGS: 1385 14:15:09 -2120.167896 1.608788 BFGS: 1386 14:15:09 -2120.167898 1.610308 BFGS: 1387 14:15:09 -2120.167898 1.610820 BFGS: 1388 14:15:10 -2120.167899 1.612692 BFGS: 1389 14:15:10 -2120.167899 1.613443 BFGS: 1390 14:15:10 -2120.167901 1.615746 BFGS: 1391 14:15:10 -2120.167903 1.618019 BFGS: 1392 14:15:11 -2120.167909 1.621680 BFGS: 1393 14:15:11 -2120.167922 1.626783 BFGS: 1394 14:15:11 -2120.167957 1.634795 BFGS: 1395 14:15:11 -2120.168046 1.647483 BFGS: 1396 14:15:11 -2120.168279 1.668505 BFGS: 1397 14:15:12 -2120.168886 1.704722 BFGS: 1398 14:15:12 -2120.170488 1.770471 BFGS: 1399 14:15:12 -2120.174780 1.898386 BFGS: 1400 14:15:12 -2120.186945 2.173267 BFGS: 1401 14:15:13 -2120.225364 2.964646 BFGS: 1402 14:15:13 -2120.274644 3.664938 BFGS: 1403 14:15:13 -2120.334516 4.311613 BFGS: 1404 14:15:13 -2120.403618 4.925568 BFGS: 1405 14:15:14 -2120.483930 5.514382 BFGS: 1406 14:15:14 -2120.576757 6.075841 BFGS: 1407 14:15:14 -2120.683391 6.611841 BFGS: 1408 14:15:14 -2120.811811 7.106845 BFGS: 1409 14:15:14 -2120.961299 7.554580 BFGS: 1410 14:15:15 -2121.146228 7.955433 BFGS: 1411 14:15:15 -2121.361702 8.300395 BFGS: 1412 14:15:15 -2121.628035 8.587958 BFGS: 1413 14:15:15 -2121.923314 8.818802 BFGS: 1414 14:15:16 -2122.310966 8.963702 BFGS: 1415 14:15:16 -2122.648722 9.091172 BFGS: 1416 14:15:16 -2123.190693 9.046769 BFGS: 1417 14:15:16 -2123.586883 9.052273 BFGS: 1418 14:15:17 -2124.128680 8.885460 BFGS: 1419 14:15:17 -2124.625587 8.692610 BFGS: 1420 14:15:17 -2125.183725 8.391817 BFGS: 1421 14:15:17 -2125.723746 8.030130 BFGS: 1422 14:15:17 -2126.266973 7.641601 BFGS: 1423 14:15:18 -2126.823128 7.120148 BFGS: 1424 14:15:18 -2127.332361 6.653040 BFGS: 1425 14:15:18 -2127.863796 6.040052 BFGS: 1426 14:15:18 -2128.331106 5.479126 BFGS: 1427 14:15:18 -2128.834119 4.736032 BFGS: 1428 14:15:19 -2129.218894 4.106430 BFGS: 1429 14:15:19 -2129.662528 3.126807 BFGS: 1430 14:15:19 -2129.929607 2.418384 BFGS: 1431 14:15:19 -2130.206637 1.112784 BFGS: 1432 14:15:20 -2130.289045 0.486122 BFGS: 1433 14:15:20 -2130.311649 0.467841 BFGS: 1434 14:15:20 -2130.336166 0.364153 BFGS: 1435 14:15:20 -2130.362783 0.217408 BFGS: 1436 14:15:21 -2130.368411 0.162418 BFGS: 1437 14:15:21 -2130.370243 0.153041 BFGS: 1438 14:15:21 -2130.370928 0.092432 BFGS: 1439 14:15:21 -2130.371163 0.047620 BFGS: 1440 14:15:22 -2130.371248 0.024009 BFGS: 1441 14:15:22 -2130.371276 0.012176 BFGS: 1442 14:15:22 -2130.371284 0.007209 BFGS: 1443 14:15:22 -2130.371286 0.003193 BFGS: 1444 14:15:22 -2130.371286 0.000869 BFGS: 1445 14:15:23 -2130.371286 0.000256 BFGS: 1446 14:15:23 -2130.371286 0.000111 BFGS: 1447 14:15:23 -2130.371286 0.000039 BFGS: 1448 14:15:23 -2130.371286 0.000014 BFGS: 1449 14:15:23 -2130.371286 0.000004 BFGS: 1450 14:15:24 -2130.371286 0.000002 BFGS: 1451 14:15:24 -2130.371286 0.000001 BFGS: 1452 14:15:24 -2130.371286 0.000000 BFGS: 1453 14:15:24 -2130.371286 0.000000 BFGS: 1454 14:15:25 -2130.371286 0.000000 BFGS: 1455 14:15:25 -2130.371286 0.000000 BFGS: 1456 14:15:25 -2130.371286 0.000000 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 14:15:29 -291.729558 22.784036 BFGS: 1 14:15:29 -320.003270 19.506170 BFGS: 2 14:15:29 -348.171987 16.850476 BFGS: 3 14:15:29 -377.720644 19.777175 BFGS: 4 14:15:29 -399.521570 14.294264 BFGS: 5 14:15:29 -420.020463 12.938473 BFGS: 6 14:15:29 -434.157353 12.669417 BFGS: 7 14:15:29 -447.123517 10.270191 BFGS: 8 14:15:29 -456.706248 7.856120 BFGS: 9 14:15:29 -462.629880 6.931916 BFGS: 10 14:15:29 -467.759415 6.243668 BFGS: 11 14:15:29 -470.513047 3.452258 BFGS: 12 14:15:30 -471.445107 5.230724 BFGS: 13 14:15:30 -472.377524 3.473858 BFGS: 14 14:15:30 -473.423508 3.658441 BFGS: 15 14:15:30 -474.418338 3.845145 BFGS: 16 14:15:30 -475.418593 4.035610 BFGS: 17 14:15:30 -476.526666 4.229403 BFGS: 18 14:15:30 -477.835300 4.413705 BFGS: 19 14:15:30 -479.460116 4.612887 BFGS: 20 14:15:30 -481.518969 4.806763 BFGS: 21 14:15:30 -483.364595 6.787147 BFGS: 22 14:15:30 -486.603778 6.556584 BFGS: 23 14:15:30 -490.687657 6.815561 BFGS: 24 14:15:30 -494.624209 5.518153 BFGS: 25 14:15:30 -497.487698 5.066657 BFGS: 26 14:15:30 -499.163985 6.225710 BFGS: 27 14:15:30 -500.745110 7.270511 BFGS: 28 14:15:30 -502.212044 7.986408 BFGS: 29 14:15:30 -503.632806 8.237714 BFGS: 30 14:15:30 -505.018286 8.421711 BFGS: 31 14:15:30 -506.385296 8.355784 BFGS: 32 14:15:30 -507.743431 8.273597 BFGS: 33 14:15:30 -509.101118 8.106319 BFGS: 34 14:15:30 -510.463891 7.922236 BFGS: 35 14:15:30 -511.829020 7.701604 BFGS: 36 14:15:30 -513.194022 7.434937 BFGS: 37 14:15:30 -514.556546 7.123602 BFGS: 38 14:15:30 -515.915119 6.772402 BFGS: 39 14:15:30 -517.267532 6.385101 BFGS: 40 14:15:31 -518.617731 5.968108 BFGS: 41 14:15:31 -519.962322 5.522150 BFGS: 42 14:15:31 -521.299227 5.325782 BFGS: 43 14:15:31 -522.639511 5.885726 BFGS: 44 14:15:31 -523.992913 6.503836 BFGS: 45 14:15:31 -525.353458 7.158248 BFGS: 46 14:15:31 -526.732865 7.878005 BFGS: 47 14:15:31 -528.116945 8.633479 BFGS: 48 14:15:31 -529.509834 9.449370 BFGS: 49 14:15:31 -530.875321 10.251790 BFGS: 50 14:15:31 -532.145763 10.974459 BFGS: 51 14:15:31 -533.329796 11.523652 BFGS: 52 14:15:31 -534.455284 11.883759 BFGS: 53 14:15:32 -535.583543 12.106405 BFGS: 54 14:15:32 -536.721281 12.399391 BFGS: 55 14:15:32 -537.865136 13.234965 BFGS: 56 14:15:32 -539.000552 14.182770 BFGS: 57 14:15:32 -540.112727 15.026650 BFGS: 58 14:15:32 -541.188723 16.010174 BFGS: 59 14:15:32 -542.207698 16.769977 BFGS: 60 14:15:32 -543.192810 17.739368 BFGS: 61 14:15:32 -544.156789 18.450074 BFGS: 62 14:15:33 -545.142303 19.278107 BFGS: 63 14:15:33 -546.139947 20.085918 BFGS: 64 14:15:33 -547.146642 20.901666 BFGS: 65 14:15:33 -548.162074 21.693933 BFGS: 66 14:15:33 -549.187457 22.422788 BFGS: 67 14:15:33 -550.225661 23.053054 BFGS: 68 14:15:33 -551.278753 23.564150 BFGS: 69 14:15:33 -552.347159 23.982260 BFGS: 70 14:15:34 -553.429792 24.309784 BFGS: 71 14:15:34 -554.527169 24.600755 BFGS: 72 14:15:34 -555.638291 24.840479 BFGS: 73 14:15:34 -556.761519 25.084733 BFGS: 74 14:15:34 -557.893701 25.971048 BFGS: 75 14:15:34 -559.025078 27.539088 BFGS: 76 14:15:34 -560.157391 29.179040 BFGS: 77 14:15:34 -561.291914 30.844711 BFGS: 78 14:15:35 -562.429378 32.556442 BFGS: 79 14:15:35 -563.569647 34.291437 BFGS: 80 14:15:35 -564.713339 36.084765 BFGS: 81 14:15:35 -565.860072 37.880627 BFGS: 82 14:15:35 -567.009896 39.750484 BFGS: 83 14:15:35 -568.187371 41.413027 BFGS: 84 14:15:35 -569.417207 43.453825 BFGS: 85 14:15:35 -570.524723 47.090193 BFGS: 86 14:15:35 -572.099927 48.118137 BFGS: 87 14:15:36 -573.950970 49.504899 BFGS: 88 14:15:36 -576.180601 51.031895 BFGS: 89 14:15:36 -578.666007 52.432180 BFGS: 90 14:15:36 -582.254252 54.304585 BFGS: 91 14:15:36 -585.560438 55.336223 BFGS: 92 14:15:36 -590.499245 58.828750 BFGS: 93 14:15:36 -592.996303 65.231150 BFGS: 94 14:15:36 -598.333813 65.819136 BFGS: 95 14:15:37 -605.160094 66.783039 BFGS: 96 14:15:37 -612.253088 67.783612 BFGS: 97 14:15:37 -618.501283 67.760490 BFGS: 98 14:15:37 -621.941427 67.266671 BFGS: 99 14:15:37 -624.514760 67.431993 BFGS: 100 14:15:37 -626.853940 67.586496 BFGS: 101 14:15:37 -629.169757 67.837728 BFGS: 102 14:15:37 -631.453053 68.048686 BFGS: 103 14:15:38 -633.723414 68.267077 BFGS: 104 14:15:38 -635.940653 68.390421 BFGS: 105 14:15:38 -638.145906 68.521552 BFGS: 106 14:15:38 -640.274250 68.554444 BFGS: 107 14:15:38 -642.407135 68.619801 BFGS: 108 14:15:38 -644.475661 68.578319 BFGS: 109 14:15:38 -646.550375 68.537651 BFGS: 110 14:15:38 -648.599588 68.424061 BFGS: 111 14:15:39 -650.651585 68.297653 BFGS: 112 14:15:39 -652.708170 68.166541 BFGS: 113 14:15:39 -654.797429 67.904384 BFGS: 114 14:15:39 -656.888123 67.548151 BFGS: 115 14:15:39 -658.984196 67.060347 BFGS: 116 14:15:39 -661.043321 66.513036 BFGS: 117 14:15:39 -663.069949 65.893760 BFGS: 118 14:15:39 -665.026586 65.283000 BFGS: 119 14:15:40 -666.914760 64.699123 BFGS: 120 14:15:40 -668.713324 64.210076 BFGS: 121 14:15:40 -670.430446 63.831392 BFGS: 122 14:15:40 -672.054606 63.599857 BFGS: 123 14:15:40 -673.603052 63.501598 BFGS: 124 14:15:40 -675.070050 63.566882 BFGS: 125 14:15:40 -676.488496 63.742581 BFGS: 126 14:15:40 -677.882521 63.977252 BFGS: 127 14:15:41 -679.306984 64.117061 BFGS: 128 14:15:41 -680.826073 63.970870 BFGS: 129 14:15:41 -682.411657 63.577616 BFGS: 130 14:15:41 -684.094978 62.849481 BFGS: 131 14:15:41 -685.793498 62.013875 BFGS: 132 14:15:41 -687.515865 61.063344 BFGS: 133 14:15:41 -689.217792 60.141020 BFGS: 134 14:15:41 -690.908667 59.233272 BFGS: 135 14:15:42 -692.588185 58.348978 BFGS: 136 14:15:42 -694.267086 57.474992 BFGS: 137 14:15:42 -695.946411 56.606045 BFGS: 138 14:15:42 -697.626823 55.741385 BFGS: 139 14:15:42 -699.308131 54.883642 BFGS: 140 14:15:42 -700.996079 54.020275 BFGS: 141 14:15:42 -702.690630 53.156795 BFGS: 142 14:15:42 -704.395652 52.281698 BFGS: 143 14:15:43 -706.112969 51.397145 BFGS: 144 14:15:43 -707.845766 50.492995 BFGS: 145 14:15:43 -709.595094 49.564607 BFGS: 146 14:15:43 -711.362146 48.617279 BFGS: 147 14:15:43 -713.152238 47.636840 BFGS: 148 14:15:43 -714.967555 46.612435 BFGS: 149 14:15:43 -716.807367 45.555901 BFGS: 150 14:15:44 -718.678522 44.442042 BFGS: 151 14:15:44 -720.579843 43.277236 BFGS: 152 14:15:44 -722.517421 42.040166 BFGS: 153 14:15:44 -724.479319 40.743296 BFGS: 154 14:15:44 -726.483437 39.366121 BFGS: 155 14:15:44 -728.523914 37.917438 BFGS: 156 14:15:44 -730.611793 36.822682 BFGS: 157 14:15:44 -732.741361 36.301712 BFGS: 158 14:15:45 -734.913339 35.689944 BFGS: 159 14:15:45 -737.129292 34.958349 BFGS: 160 14:15:45 -739.385171 34.138482 BFGS: 161 14:15:45 -741.679743 33.190889 BFGS: 162 14:15:45 -744.004141 32.175213 BFGS: 163 14:15:45 -746.359302 31.016415 BFGS: 164 14:15:45 -748.717447 29.845585 BFGS: 165 14:15:46 -751.101468 28.476643 BFGS: 166 14:15:46 -753.439218 27.236405 BFGS: 167 14:15:46 -755.834088 25.616058 BFGS: 168 14:15:46 -758.078590 24.465599 BFGS: 169 14:15:46 -760.473207 22.619007 BFGS: 170 14:15:46 -762.674065 21.339525 BFGS: 171 14:15:46 -764.965205 21.072628 BFGS: 172 14:15:47 -767.171571 20.975879 BFGS: 173 14:15:47 -769.413312 20.723335 BFGS: 174 14:15:47 -771.624155 20.464372 BFGS: 175 14:15:47 -773.861931 20.099648 BFGS: 176 14:15:47 -776.093402 19.724186 BFGS: 177 14:15:47 -778.329362 19.271173 BFGS: 178 14:15:47 -780.550314 18.825453 BFGS: 179 14:15:48 -782.788099 18.314386 BFGS: 180 14:15:48 -785.069782 17.859365 BFGS: 181 14:15:48 -787.451542 17.334202 BFGS: 182 14:15:48 -789.928571 16.992808 BFGS: 183 14:15:48 -792.554820 16.547226 BFGS: 184 14:15:48 -795.284797 16.345032 BFGS: 185 14:15:48 -798.107756 15.951480 BFGS: 186 14:15:48 -800.830758 15.859460 BFGS: 187 14:15:48 -803.583376 15.407383 BFGS: 188 14:15:49 -806.132208 15.378580 BFGS: 189 14:15:49 -808.692037 14.780324 BFGS: 190 14:15:49 -811.041222 14.762536 BFGS: 191 14:15:49 -813.488415 13.959295 BFGS: 192 14:15:49 -815.798660 13.871253 BFGS: 193 14:15:49 -818.337666 12.897940 BFGS: 194 14:15:49 -820.850869 12.597740 BFGS: 195 14:15:49 -823.336440 11.683152 BFGS: 196 14:15:49 -825.640146 11.271455 BFGS: 197 14:15:50 -827.835632 10.611291 BFGS: 198 14:15:50 -829.876161 10.231334 BFGS: 199 14:15:50 -831.798978 10.048019 BFGS: 200 14:15:50 -833.596343 9.960552 BFGS: 201 14:15:50 -835.292447 9.876763 BFGS: 202 14:15:50 -836.893616 9.799313 BFGS: 203 14:15:50 -838.418697 9.724015 BFGS: 204 14:15:50 -839.876546 9.652481 BFGS: 205 14:15:50 -841.280157 9.582342 BFGS: 206 14:15:51 -842.636193 9.515033 BFGS: 207 14:15:51 -843.953584 9.449016 BFGS: 208 14:15:51 -845.238046 9.384900 BFGS: 209 14:15:51 -846.492811 9.322912 BFGS: 210 14:15:51 -847.723344 9.261986 BFGS: 211 14:15:51 -848.933188 9.201910 BFGS: 212 14:15:51 -850.124638 9.142730 BFGS: 213 14:15:51 -851.301221 9.083874 BFGS: 214 14:15:51 -852.465548 9.025170 BFGS: 215 14:15:52 -853.619765 8.983657 BFGS: 216 14:15:52 -854.765113 9.008866 BFGS: 217 14:15:52 -855.904472 9.035018 BFGS: 218 14:15:52 -857.039534 9.062246 BFGS: 219 14:15:52 -858.172222 9.093507 BFGS: 220 14:15:52 -859.300600 9.123689 BFGS: 221 14:15:52 -860.426299 9.156027 BFGS: 222 14:15:52 -861.562008 9.192522 BFGS: 223 14:15:52 -862.733016 9.232035 BFGS: 224 14:15:53 -863.973215 9.276114 BFGS: 225 14:15:53 -865.284879 9.320528 BFGS: 226 14:15:53 -866.698617 9.364975 BFGS: 227 14:15:53 -868.222019 9.409765 BFGS: 228 14:15:53 -869.894706 9.455596 BFGS: 229 14:15:53 -871.738607 9.618316 BFGS: 230 14:15:53 -873.760296 10.184500 BFGS: 231 14:15:53 -875.799901 10.760695 BFGS: 232 14:15:53 -877.855888 11.374343 BFGS: 233 14:15:54 -879.835072 11.951878 BFGS: 234 14:15:54 -881.863863 12.578476 BFGS: 235 14:15:54 -883.869729 13.174520 BFGS: 236 14:15:54 -885.941548 13.812045 BFGS: 237 14:15:54 -888.029200 14.433237 BFGS: 238 14:15:54 -890.273775 15.116873 BFGS: 239 14:15:54 -892.537385 15.749980 BFGS: 240 14:15:54 -894.958794 16.442180 BFGS: 241 14:15:54 -897.423658 17.092448 BFGS: 242 14:15:55 -900.032612 17.775010 BFGS: 243 14:15:55 -902.663807 18.380165 BFGS: 244 14:15:55 -905.355565 18.951804 BFGS: 245 14:15:55 -907.953494 19.402896 BFGS: 246 14:15:55 -910.430004 19.753074 BFGS: 247 14:15:55 -912.711332 19.978303 BFGS: 248 14:15:55 -914.821055 20.107294 BFGS: 249 14:15:55 -916.788448 20.140629 BFGS: 250 14:15:56 -918.677242 20.110452 BFGS: 251 14:15:56 -920.552576 20.423200 BFGS: 252 14:15:56 -922.432934 20.664074 BFGS: 253 14:15:56 -924.350073 20.806961 BFGS: 254 14:15:56 -926.289203 20.921703 BFGS: 255 14:15:56 -928.268755 20.931325 BFGS: 256 14:15:56 -930.270390 20.954323 BFGS: 257 14:15:56 -932.321811 20.854264 BFGS: 258 14:15:56 -934.380367 20.849054 BFGS: 259 14:15:57 -936.479129 20.688543 BFGS: 260 14:15:57 -938.566787 20.654336 BFGS: 261 14:15:57 -940.638051 20.518960 BFGS: 262 14:15:57 -942.683940 20.443515 BFGS: 263 14:15:57 -944.678538 20.333683 BFGS: 264 14:15:57 -946.621374 20.246589 BFGS: 265 14:15:57 -948.495686 20.134793 BFGS: 266 14:15:57 -950.273027 20.055025 BFGS: 267 14:15:58 -951.925993 19.974813 BFGS: 268 14:15:58 -953.553269 19.929075 BFGS: 269 14:15:58 -955.182946 19.831418 BFGS: 270 14:15:58 -956.868242 19.782295 BFGS: 271 14:15:58 -958.676415 19.635577 BFGS: 272 14:15:58 -960.760780 19.512671 BFGS: 273 14:15:58 -963.099540 19.155601 BFGS: 274 14:15:58 -965.555848 19.128376 BFGS: 275 14:15:58 -968.154262 18.973480 BFGS: 276 14:15:59 -970.707803 20.328184 BFGS: 277 14:15:59 -973.322025 21.517720 BFGS: 278 14:15:59 -975.792381 22.812738 BFGS: 279 14:15:59 -978.258012 24.007316 BFGS: 280 14:15:59 -980.676307 25.248288 BFGS: 281 14:15:59 -983.136502 26.439752 BFGS: 282 14:15:59 -985.582193 27.641777 BFGS: 283 14:15:59 -988.030319 28.778121 BFGS: 284 14:16:00 -990.507673 29.920759 BFGS: 285 14:16:00 -992.789008 30.935252 BFGS: 286 14:16:00 -996.658667 32.706371 BFGS: 287 14:16:00 -999.796053 34.197313 BFGS: 288 14:16:00 -1003.423824 35.940450 BFGS: 289 14:16:00 -1007.573975 37.839474 BFGS: 290 14:16:00 -1011.920812 39.809218 BFGS: 291 14:16:00 -1016.197882 41.587085 BFGS: 292 14:16:01 -1020.318776 43.237224 BFGS: 293 14:16:01 -1024.130746 44.538773 BFGS: 294 14:16:01 -1027.749831 45.783171 BFGS: 295 14:16:01 -1031.000385 46.630854 BFGS: 296 14:16:01 -1034.135314 47.593443 BFGS: 297 14:16:01 -1036.727442 48.045818 BFGS: 298 14:16:01 -1039.452835 48.797935 BFGS: 299 14:16:01 -1041.685218 49.121424 BFGS: 300 14:16:01 -1044.078569 49.608504 BFGS: 301 14:16:02 -1046.011050 49.924574 BFGS: 302 14:16:02 -1048.114508 50.218809 BFGS: 303 14:16:02 -1049.911869 50.510868 BFGS: 304 14:16:02 -1051.871343 50.669227 BFGS: 305 14:16:02 -1053.639627 50.898169 BFGS: 306 14:16:02 -1055.569647 50.950290 BFGS: 307 14:16:02 -1057.365650 51.067959 BFGS: 308 14:16:02 -1059.351832 50.990274 BFGS: 309 14:16:02 -1061.198144 50.971686 BFGS: 310 14:16:03 -1063.312993 51.688875 BFGS: 311 14:16:03 -1065.216365 52.097147 BFGS: 312 14:16:03 -1067.529764 52.886512 BFGS: 313 14:16:03 -1069.513949 53.083134 BFGS: 314 14:16:03 -1072.069508 53.846187 BFGS: 315 14:16:03 -1074.196801 53.872817 BFGS: 316 14:16:03 -1077.000342 54.282142 BFGS: 317 14:16:03 -1079.253190 54.198679 BFGS: 318 14:16:04 -1082.378587 53.865853 BFGS: 319 14:16:04 -1084.590853 53.707470 BFGS: 320 14:16:04 -1087.795467 52.448057 BFGS: 321 14:16:04 -1090.231196 51.795210 BFGS: 322 14:16:04 -1093.206434 50.515439 BFGS: 323 14:16:04 -1096.092520 51.282373 BFGS: 324 14:16:04 -1099.304888 51.625694 BFGS: 325 14:16:04 -1102.601448 51.802521 BFGS: 326 14:16:04 -1106.157341 51.418244 BFGS: 327 14:16:05 -1109.718397 50.957159 BFGS: 328 14:16:05 -1113.668067 49.734741 BFGS: 329 14:16:05 -1117.226625 48.807816 BFGS: 330 14:16:05 -1121.862127 46.503231 BFGS: 331 14:16:05 -1125.355672 45.079484 BFGS: 332 14:16:05 -1130.051985 42.653133 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14:16:27 -1518.060032 18.981625 BFGS: 690 14:16:27 -1518.488821 18.917848 BFGS: 691 14:16:27 -1518.916070 18.854333 BFGS: 692 14:16:27 -1519.342390 18.787961 BFGS: 693 14:16:27 -1519.765925 18.723604 BFGS: 694 14:16:27 -1520.190267 18.656149 BFGS: 695 14:16:27 -1520.612343 18.589550 BFGS: 696 14:16:27 -1521.035197 18.521637 BFGS: 697 14:16:27 -1521.455377 18.453422 BFGS: 698 14:16:27 -1521.876121 18.383290 BFGS: 699 14:16:27 -1522.293056 18.313585 BFGS: 700 14:16:28 -1522.711004 18.240818 BFGS: 701 14:16:28 -1523.124388 18.172010 BFGS: 702 14:16:28 -1523.539086 18.096505 BFGS: 703 14:16:28 -1523.950696 18.026929 BFGS: 704 14:16:28 -1524.362884 17.951200 BFGS: 705 14:16:28 -1524.773155 17.875205 BFGS: 706 14:16:28 -1525.183913 17.799114 BFGS: 707 14:16:28 -1525.592786 17.721603 BFGS: 708 14:16:28 -1526.001205 17.645411 BFGS: 709 14:16:28 -1526.407898 17.567276 BFGS: 710 14:16:28 -1526.814707 17.488112 BFGS: 711 14:16:28 -1527.218463 17.407627 BFGS: 712 14:16:28 -1527.622151 17.325722 BFGS: 713 14:16:28 -1528.024560 17.244247 BFGS: 714 14:16:28 -1528.426984 17.161496 BFGS: 715 14:16:28 -1528.828010 17.078626 BFGS: 716 14:16:29 -1529.228864 16.994592 BFGS: 717 14:16:29 -1529.628052 16.910740 BFGS: 718 14:16:29 -1530.027144 16.825095 BFGS: 719 14:16:29 -1530.425128 16.740405 BFGS: 720 14:16:29 -1530.822770 16.653980 BFGS: 721 14:16:29 -1531.219217 16.567979 BFGS: 722 14:16:29 -1531.615304 16.480620 BFGS: 723 14:16:29 -1532.010217 16.393565 BFGS: 724 14:16:29 -1532.404787 16.305390 BFGS: 725 14:16:29 -1532.797853 16.217308 BFGS: 726 14:16:29 -1533.190329 16.128084 BFGS: 727 14:16:29 -1533.580455 16.040202 BFGS: 728 14:16:29 -1533.971600 15.950489 BFGS: 729 14:16:29 -1534.360062 15.862653 BFGS: 730 14:16:29 -1534.749834 15.770577 BFGS: 731 14:16:30 -1535.136819 15.681255 BFGS: 732 14:16:30 -1535.523530 15.592210 BFGS: 733 14:16:30 -1535.908462 15.503576 BFGS: 734 14:16:30 -1536.294222 15.413320 BFGS: 735 14:16:30 -1536.678165 15.324365 BFGS: 736 14:16:30 -1537.062567 15.233787 BFGS: 737 14:16:30 -1537.445316 15.144493 BFGS: 738 14:16:30 -1537.828344 15.053939 BFGS: 739 14:16:30 -1538.210420 14.983457 BFGS: 740 14:16:30 -1538.591017 15.017127 BFGS: 741 14:16:30 -1538.971373 15.051108 BFGS: 742 14:16:30 -1539.350894 15.084736 BFGS: 743 14:16:30 -1539.730021 15.118333 BFGS: 744 14:16:30 -1540.108323 15.151533 BFGS: 745 14:16:30 -1540.486177 15.184595 BFGS: 746 14:16:31 -1540.863236 15.217272 BFGS: 747 14:16:31 -1541.239814 15.249759 BFGS: 748 14:16:31 -1541.615623 15.281875 BFGS: 749 14:16:31 -1541.990926 15.313766 BFGS: 750 14:16:31 -1542.365638 15.342817 BFGS: 751 14:16:31 -1542.737428 15.373168 BFGS: 752 14:16:31 -1543.109202 15.403146 BFGS: 753 14:16:31 -1543.479935 15.427072 BFGS: 754 14:16:31 -1543.848168 15.455564 BFGS: 755 14:16:31 -1544.217459 15.484726 BFGS: 756 14:16:31 -1544.585341 15.513474 BFGS: 757 14:16:31 -1544.955109 15.541683 BFGS: 758 14:16:31 -1545.321980 15.569650 BFGS: 759 14:16:31 -1545.689839 15.598651 BFGS: 760 14:16:31 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14:16:33 -1554.649090 16.167233 BFGS: 785 14:16:33 -1554.998711 16.184882 BFGS: 786 14:16:33 -1555.347091 16.202242 BFGS: 787 14:16:33 -1555.695998 16.213137 BFGS: 788 14:16:33 -1556.042540 16.230388 BFGS: 789 14:16:33 -1556.390960 16.240801 BFGS: 790 14:16:33 -1556.733298 16.256030 BFGS: 791 14:16:33 -1557.078789 16.269405 BFGS: 792 14:16:34 -1557.420297 16.282533 BFGS: 793 14:16:34 -1557.764621 16.296675 BFGS: 794 14:16:34 -1558.105336 16.310028 BFGS: 795 14:16:34 -1558.448251 16.324711 BFGS: 796 14:16:34 -1558.789016 16.338587 BFGS: 797 14:16:34 -1559.132430 16.352474 BFGS: 798 14:16:34 -1559.473052 16.364671 BFGS: 799 14:16:34 -1559.815875 16.377539 BFGS: 800 14:16:34 -1560.157672 16.389758 BFGS: 801 14:16:34 -1560.501070 16.402439 BFGS: 802 14:16:34 -1560.840773 16.411165 BFGS: 803 14:16:34 -1561.181735 16.421046 BFGS: 804 14:16:34 -1561.523372 16.428086 BFGS: 805 14:16:34 -1561.861765 16.436069 BFGS: 806 14:16:34 -1562.202102 16.446478 BFGS: 807 14:16:34 -1562.541414 16.455163 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BFGS: 1643 14:17:55 -2306.467974 7.215082 BFGS: 1644 14:17:55 -2306.479447 7.100995 BFGS: 1645 14:17:56 -2306.493109 6.998042 BFGS: 1646 14:17:56 -2306.510608 6.929655 BFGS: 1647 14:17:56 -2306.533074 6.951412 BFGS: 1648 14:17:56 -2306.566476 7.072503 BFGS: 1649 14:17:56 -2306.622425 7.289915 BFGS: 1650 14:17:56 -2306.727241 7.542701 BFGS: 1651 14:17:56 -2306.940449 7.706223 BFGS: 1652 14:17:56 -2307.351381 7.431573 BFGS: 1653 14:17:56 -2307.970354 6.243525 BFGS: 1654 14:17:56 -2308.412322 5.050325 BFGS: 1655 14:17:56 -2308.811805 3.745972 BFGS: 1656 14:17:57 -2309.177692 3.107763 BFGS: 1657 14:17:57 -2309.377593 2.800635 BFGS: 1658 14:17:57 -2309.443574 2.415985 BFGS: 1659 14:17:57 -2309.514480 1.901349 BFGS: 1660 14:17:57 -2309.542446 1.692723 BFGS: 1661 14:17:57 -2309.558612 1.705716 BFGS: 1662 14:17:57 -2309.572751 1.846900 BFGS: 1663 14:17:57 -2309.585259 1.873428 BFGS: 1664 14:17:57 -2309.601568 1.806863 BFGS: 1665 14:17:57 -2309.629238 1.784982 BFGS: 1666 14:17:58 -2309.680132 1.691273 BFGS: 1667 14:17:58 -2309.767730 1.337259 BFGS: 1668 14:17:58 -2309.881039 1.565360 BFGS: 1669 14:17:58 -2309.966955 1.267916 BFGS: 1670 14:17:58 -2309.996908 1.346142 BFGS: 1671 14:17:58 -2310.001818 1.471090 BFGS: 1672 14:17:58 -2310.002749 1.485097 BFGS: 1673 14:17:58 -2310.003608 1.482248 BFGS: 1674 14:17:58 -2310.005508 1.460620 BFGS: 1675 14:17:58 -2310.009739 1.416003 BFGS: 1676 14:17:59 -2310.019542 1.328396 BFGS: 1677 14:17:59 -2310.041286 1.177654 BFGS: 1678 14:17:59 -2310.086052 0.964922 BFGS: 1679 14:17:59 -2310.163361 1.081427 BFGS: 1680 14:17:59 -2310.257693 1.094491 BFGS: 1681 14:17:59 -2310.326539 0.671048 BFGS: 1682 14:17:59 -2310.356495 0.294462 BFGS: 1683 14:17:59 -2310.362853 0.130295 BFGS: 1684 14:17:59 -2310.363906 0.070546 BFGS: 1685 14:17:59 -2310.364119 0.021995 BFGS: 1686 14:18:00 -2310.364141 0.006161 BFGS: 1687 14:18:00 -2310.364143 0.002573 BFGS: 1688 14:18:00 -2310.364144 0.000943 BFGS: 1689 14:18:00 -2310.364144 0.000235 BFGS: 1690 14:18:00 -2310.364144 0.000102 BFGS: 1691 14:18:00 -2310.364144 0.000047 BFGS: 1692 14:18:00 -2310.364144 0.000013 BFGS: 1693 14:18:00 -2310.364144 0.000003 BFGS: 1694 14:18:00 -2310.364144 0.000001 BFGS: 1695 14:18:00 -2310.364144 0.000000 BFGS: 1696 14:18:01 -2310.364144 0.000000 BFGS: 1697 14:18:01 -2310.364144 0.000000 BFGS: 1698 14:18:01 -2310.364144 0.000000 BFGS: 1699 14:18:01 -2310.364144 0.000000 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.