element(s): ['O', 'Si'] AFLOW prototype label: A2B_oP24_56_ace_e Parameter names: ['a', 'b/a', 'c/a', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.7491', '1.7235055', '1.8103009', '0.63889715', '0.41550114', '0.94700885', '0.19965341', '0.64578714', '0.93695194', '0.34105637'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.25 0.25 0.63889715] [0.41550114 0.94700885 0.19965341] [0.64578714 0.93695194 0.34105637]] spacegroup = 56 cell = [[4.7491, 0, 0], [0, 8.1851, 0], [0, 0, 8.5973]] ========================================= Step Time Energy fmax BFGS: 0 17:02:28 -105.730957 22.714896 BFGS: 1 17:02:28 -118.377085 20.677853 BFGS: 2 17:02:28 -128.078364 19.859686 BFGS: 3 17:02:28 -136.624364 14.173987 BFGS: 4 17:02:29 -145.700645 13.681856 BFGS: 5 17:02:29 -151.982209 10.671208 BFGS: 6 17:02:30 -156.988180 8.024156 BFGS: 7 17:02:31 -160.916029 5.842446 BFGS: 8 17:02:31 -163.649563 3.586405 BFGS: 9 17:02:31 -165.220683 2.996344 BFGS: 10 17:02:31 -166.151426 3.753204 BFGS: 11 17:02:31 -166.825526 4.294853 BFGS: 12 17:02:31 -167.394758 4.705779 BFGS: 13 17:02:31 -167.920967 5.064069 BFGS: 14 17:02:31 -168.427538 5.351412 BFGS: 15 17:02:31 -168.927052 5.606665 BFGS: 16 17:02:31 -169.424620 5.839172 BFGS: 17 17:02:32 -169.922906 6.057138 BFGS: 18 17:02:32 -170.423073 6.260406 BFGS: 19 17:02:32 -170.924962 6.453238 BFGS: 20 17:02:32 -171.429316 6.641775 BFGS: 21 17:02:32 -171.935470 6.818703 BFGS: 22 17:02:32 -172.443059 6.988974 BFGS: 23 17:02:32 -172.951998 7.154910 BFGS: 24 17:02:32 -173.462472 7.318325 BFGS: 25 17:02:32 -173.973608 7.471223 BFGS: 26 17:02:33 -174.485547 7.618557 BFGS: 27 17:02:33 -174.998166 7.760310 BFGS: 28 17:02:33 -175.511391 7.902995 BFGS: 29 17:02:33 -176.025673 8.036682 BFGS: 30 17:02:33 -176.540695 8.161277 BFGS: 31 17:02:33 -177.056965 8.285028 BFGS: 32 17:02:33 -177.574194 8.397602 BFGS: 33 17:02:33 -178.092488 8.504475 BFGS: 34 17:02:33 -178.611495 8.604097 BFGS: 35 17:02:33 -179.131124 8.699079 BFGS: 36 17:02:33 -179.651106 8.784336 BFGS: 37 17:02:33 -180.171543 8.861891 BFGS: 38 17:02:33 -180.692620 8.931414 BFGS: 39 17:02:34 -181.214597 8.994368 BFGS: 40 17:02:34 -181.738107 9.046794 BFGS: 41 17:02:34 -182.263045 9.090088 BFGS: 42 17:02:34 -182.789951 9.169707 BFGS: 43 17:02:34 -183.319185 9.314979 BFGS: 44 17:02:34 -183.851047 9.460468 BFGS: 45 17:02:34 -184.386036 9.606430 BFGS: 46 17:02:34 -184.924770 9.753989 BFGS: 47 17:02:34 -185.468305 9.908847 BFGS: 48 17:02:34 -186.016754 10.058218 BFGS: 49 17:02:34 -186.561071 10.206530 BFGS: 50 17:02:34 -187.096815 10.352670 BFGS: 51 17:02:34 -187.624375 10.501775 BFGS: 52 17:02:34 -188.144287 10.652577 BFGS: 53 17:02:34 -188.656677 10.793541 BFGS: 54 17:02:34 -189.163359 10.936130 BFGS: 55 17:02:34 -189.665117 11.075183 BFGS: 56 17:02:35 -190.162050 11.224965 BFGS: 57 17:02:35 -190.654021 11.362687 BFGS: 58 17:02:35 -191.142126 11.500283 BFGS: 59 17:02:35 -191.628243 11.649827 BFGS: 60 17:02:35 -192.112892 11.794897 BFGS: 61 17:02:36 -192.596281 11.938000 BFGS: 62 17:02:37 -193.075331 12.078775 BFGS: 63 17:02:37 -193.548851 12.217117 BFGS: 64 17:02:38 -194.015382 12.354022 BFGS: 65 17:02:38 -194.476694 12.488935 BFGS: 66 17:02:39 -194.936627 12.628288 BFGS: 67 17:02:39 -195.400504 12.759451 BFGS: 68 17:02:39 -195.871530 12.906472 BFGS: 69 17:02:40 -196.354880 13.037508 BFGS: 70 17:02:40 -196.852848 13.166822 BFGS: 71 17:02:41 -197.367566 13.296849 BFGS: 72 17:02:41 -197.900817 13.429090 BFGS: 73 17:02:41 -198.455373 13.561679 BFGS: 74 17:02:42 -199.032476 13.704614 BFGS: 75 17:02:42 -199.634706 13.841825 BFGS: 76 17:02:43 -200.264591 13.980727 BFGS: 77 17:02:43 -200.923482 14.122385 BFGS: 78 17:02:43 -201.613986 14.267102 BFGS: 79 17:02:43 -202.338991 14.415170 BFGS: 80 17:02:43 -203.101743 14.572174 BFGS: 81 17:02:43 -203.905704 14.727666 BFGS: 82 17:02:43 -204.755243 14.887891 BFGS: 83 17:02:43 -205.655773 15.052660 BFGS: 84 17:02:43 -206.611635 15.223847 BFGS: 85 17:02:43 -207.629617 15.399029 BFGS: 86 17:02:43 -208.715675 15.581981 BFGS: 87 17:02:43 -209.879786 15.771528 BFGS: 88 17:02:43 -211.128555 15.965977 BFGS: 89 17:02:43 -212.470742 16.174471 BFGS: 90 17:02:44 -213.915976 16.383942 BFGS: 91 17:02:44 -215.477985 16.602857 BFGS: 92 17:02:44 -217.171584 16.830007 BFGS: 93 17:02:44 -219.011537 17.072711 BFGS: 94 17:02:44 -221.015486 17.336288 BFGS: 95 17:02:44 -223.199653 17.603085 BFGS: 96 17:02:44 -225.589288 17.869753 BFGS: 97 17:02:44 -228.211373 18.148575 BFGS: 98 17:02:44 -231.088148 18.441945 BFGS: 99 17:02:44 -234.240164 18.738706 BFGS: 100 17:02:44 -237.689613 19.025873 BFGS: 101 17:02:44 -241.457194 19.317590 BFGS: 102 17:02:44 -245.536086 19.578832 BFGS: 103 17:02:44 -249.909380 19.807318 BFGS: 104 17:02:45 -254.491469 19.966850 BFGS: 105 17:02:46 -259.090151 20.034953 BFGS: 106 17:02:46 -263.320597 19.995699 BFGS: 107 17:02:46 -266.791448 19.865728 BFGS: 108 17:02:47 -269.510034 19.696357 BFGS: 109 17:02:48 -271.698174 19.518466 BFGS: 110 17:02:48 -273.560747 19.351112 BFGS: 111 17:02:49 -275.226266 19.202358 BFGS: 112 17:02:49 -276.770948 19.056731 BFGS: 113 17:02:49 -278.242886 18.918965 BFGS: 114 17:02:50 -279.673536 18.801655 BFGS: 115 17:02:50 -281.084462 18.682998 BFGS: 116 17:02:50 -282.493200 18.565504 BFGS: 117 17:02:51 -283.907970 18.439395 BFGS: 118 17:02:51 -285.335007 18.308825 BFGS: 119 17:02:51 -286.763929 18.175602 BFGS: 120 17:02:51 -288.208113 18.038105 BFGS: 121 17:02:51 -289.672334 17.875291 BFGS: 122 17:02:51 -291.166889 17.707665 BFGS: 123 17:02:51 -292.710146 17.534779 BFGS: 124 17:02:51 -294.325640 17.341787 BFGS: 125 17:02:51 -296.053161 17.149038 BFGS: 126 17:02:52 -297.949987 16.950130 BFGS: 127 17:02:52 -300.100073 16.764828 BFGS: 128 17:02:52 -302.590999 16.610635 BFGS: 129 17:02:52 -305.482586 16.771819 BFGS: 130 17:02:52 -308.794671 18.310051 BFGS: 131 17:02:52 -312.568035 19.733684 BFGS: 132 17:02:53 -316.842253 20.926172 BFGS: 133 17:02:53 -321.630422 21.757659 BFGS: 134 17:02:53 -326.878007 22.114513 BFGS: 135 17:02:54 -332.334803 21.953454 BFGS: 136 17:02:54 -337.581120 21.424910 BFGS: 137 17:02:55 -342.130337 20.922808 BFGS: 138 17:02:55 -348.306579 19.819925 BFGS: 139 17:02:56 -351.911428 20.118418 BFGS: 140 17:02:57 -355.496063 20.395420 BFGS: 141 17:02:57 -359.058338 20.643535 BFGS: 142 17:02:58 -362.591621 20.871663 BFGS: 143 17:02:58 -366.098299 21.032193 BFGS: 144 17:02:58 -369.574279 21.137192 BFGS: 145 17:02:59 -373.031011 21.167371 BFGS: 146 17:02:59 -376.356476 21.122628 BFGS: 147 17:03:00 -379.453482 21.012025 BFGS: 148 17:03:00 -382.330798 20.845410 BFGS: 149 17:03:01 -384.998102 20.621325 BFGS: 150 17:03:01 -387.473219 20.373408 BFGS: 151 17:03:01 -389.779352 20.085707 BFGS: 152 17:03:02 -391.940344 19.777290 BFGS: 153 17:03:02 -393.969536 19.453684 BFGS: 154 17:03:03 -395.879763 19.119289 BFGS: 155 17:03:03 -397.683810 18.777047 BFGS: 156 17:03:04 -399.383237 18.429846 BFGS: 157 17:03:04 -400.991459 18.079112 BFGS: 158 17:03:05 -402.513622 17.721009 BFGS: 159 17:03:05 -403.951369 17.357244 BFGS: 160 17:03:05 -405.306785 16.988031 BFGS: 161 17:03:05 -406.582321 16.624726 BFGS: 162 17:03:05 -407.781827 16.244252 BFGS: 163 17:03:05 -408.907210 15.866081 BFGS: 164 17:03:05 -409.962689 15.479884 BFGS: 165 17:03:05 -410.953179 15.099352 BFGS: 166 17:03:05 -411.885212 14.715257 BFGS: 167 17:03:05 -412.762543 14.345969 BFGS: 168 17:03:05 -413.592893 14.063944 BFGS: 169 17:03:05 -414.380826 13.986699 BFGS: 170 17:03:05 -415.131288 13.902548 BFGS: 171 17:03:05 -415.851103 13.821768 BFGS: 172 17:03:05 -416.542760 13.739704 BFGS: 173 17:03:05 -417.212165 13.665227 BFGS: 174 17:03:05 -417.861185 13.598525 BFGS: 175 17:03:05 -418.493831 13.530514 BFGS: 176 17:03:05 -419.111786 13.459559 BFGS: 177 17:03:05 -419.719404 13.398299 BFGS: 178 17:03:05 -420.316306 13.337872 BFGS: 179 17:03:06 -420.906591 13.279544 BFGS: 180 17:03:06 -421.489197 13.215753 BFGS: 181 17:03:06 -422.069182 13.167517 BFGS: 182 17:03:06 -422.643710 13.106283 BFGS: 183 17:03:06 -423.215932 13.049154 BFGS: 184 17:03:06 -423.784516 12.984586 BFGS: 185 17:03:06 -424.351873 12.924964 BFGS: 186 17:03:06 -424.916599 12.858462 BFGS: 187 17:03:06 -425.480447 12.794798 BFGS: 188 17:03:06 -426.042261 12.724823 BFGS: 189 17:03:06 -426.603251 12.655958 BFGS: 190 17:03:06 -427.162740 12.592958 BFGS: 191 17:03:06 -427.721326 12.536472 BFGS: 192 17:03:06 -428.278349 12.473859 BFGS: 193 17:03:06 -428.835135 12.398618 BFGS: 194 17:03:06 -429.389686 12.309156 BFGS: 195 17:03:06 -429.943204 12.448805 BFGS: 196 17:03:06 -430.493267 12.609638 BFGS: 197 17:03:06 -431.040904 12.768014 BFGS: 198 17:03:06 -431.585696 12.926633 BFGS: 199 17:03:06 -432.127265 13.081209 BFGS: 200 17:03:06 -432.664655 13.236401 BFGS: 201 17:03:06 -433.197671 13.385614 BFGS: 202 17:03:07 -433.725323 13.532270 BFGS: 203 17:03:07 -434.247517 13.673921 BFGS: 204 17:03:07 -434.763001 13.815549 BFGS: 205 17:03:07 -435.271283 13.949647 BFGS: 206 17:03:07 -435.772138 14.087497 BFGS: 207 17:03:07 -436.266108 14.206772 BFGS: 208 17:03:07 -436.751677 14.338803 BFGS: 209 17:03:07 -437.229793 14.447818 BFGS: 210 17:03:07 -437.699366 14.574044 BFGS: 211 17:03:07 -438.161661 14.669936 BFGS: 212 17:03:07 -438.614878 14.790549 BFGS: 213 17:03:07 -439.061865 14.867424 BFGS: 214 17:03:07 -439.499715 14.993592 BFGS: 215 17:03:07 -439.933190 15.051182 BFGS: 216 17:03:07 -440.358016 15.179861 BFGS: 217 17:03:07 -440.779651 15.235452 BFGS: 218 17:03:07 -441.194349 15.359031 BFGS: 219 17:03:07 -441.607580 15.425878 BFGS: 220 17:03:07 -442.015981 15.539425 BFGS: 221 17:03:07 -442.423673 15.617493 BFGS: 222 17:03:07 -442.829143 15.730403 BFGS: 223 17:03:08 -443.234843 15.825550 BFGS: 224 17:03:08 -443.640264 15.937284 BFGS: 225 17:03:08 -444.046625 16.043100 BFGS: 226 17:03:08 -444.453821 16.159266 BFGS: 227 17:03:08 -444.861556 16.279578 BFGS: 228 17:03:08 -445.270609 16.399330 BFGS: 229 17:03:08 -445.679983 16.522762 BFGS: 230 17:03:08 -446.090394 16.646416 BFGS: 231 17:03:08 -446.501959 16.776220 BFGS: 232 17:03:08 -446.908010 16.886683 BFGS: 233 17:03:08 -447.307400 16.957933 BFGS: 234 17:03:08 -447.693781 17.002400 BFGS: 235 17:03:08 -448.093501 16.969468 BFGS: 236 17:03:08 -448.551543 16.870120 BFGS: 237 17:03:08 -449.070495 16.597273 BFGS: 238 17:03:08 -449.723547 16.218876 BFGS: 239 17:03:08 -450.541222 15.500712 BFGS: 240 17:03:09 -451.660699 14.750706 BFGS: 241 17:03:09 -452.997504 12.956574 BFGS: 242 17:03:09 -454.639570 12.180574 BFGS: 243 17:03:09 -456.277647 10.748248 BFGS: 244 17:03:09 -458.069671 9.511488 BFGS: 245 17:03:09 -460.073920 10.821644 BFGS: 246 17:03:09 -462.368071 12.438157 BFGS: 247 17:03:09 -465.052925 14.470118 BFGS: 248 17:03:09 -467.223568 16.176704 BFGS: 249 17:03:09 -469.146853 17.642903 BFGS: 250 17:03:09 -470.977867 18.957338 BFGS: 251 17:03:09 -472.802489 20.205256 BFGS: 252 17:03:09 -474.684695 21.444234 BFGS: 253 17:03:09 -476.706653 22.766196 BFGS: 254 17:03:09 -478.759078 24.137320 BFGS: 255 17:03:10 -480.394468 25.178832 BFGS: 256 17:03:10 -481.854970 26.045590 BFGS: 257 17:03:10 -483.237336 26.779084 BFGS: 258 17:03:10 -484.588572 27.436035 BFGS: 259 17:03:10 -485.929178 28.058632 BFGS: 260 17:03:10 -487.266206 28.635798 BFGS: 261 17:03:10 -488.607891 29.204049 BFGS: 262 17:03:10 -490.314938 29.648892 BFGS: 263 17:03:10 -491.869457 29.910386 BFGS: 264 17:03:10 -493.645593 30.366573 BFGS: 265 17:03:10 -495.523341 30.825230 BFGS: 266 17:03:10 -497.491158 31.287625 BFGS: 267 17:03:10 -499.531386 31.711517 BFGS: 268 17:03:10 -501.632103 32.110185 BFGS: 269 17:03:10 -503.781371 32.492543 BFGS: 270 17:03:10 -505.963572 32.833816 BFGS: 271 17:03:10 -508.163376 33.163011 BFGS: 272 17:03:10 -510.361135 33.423031 BFGS: 273 17:03:10 -512.554697 33.637090 BFGS: 274 17:03:10 -514.724812 33.806621 BFGS: 275 17:03:10 -516.857283 33.908296 BFGS: 276 17:03:10 -518.950127 33.954709 BFGS: 277 17:03:10 -521.008937 33.947785 BFGS: 278 17:03:11 -523.039216 33.901404 BFGS: 279 17:03:11 -525.034470 33.810011 BFGS: 280 17:03:11 -526.995914 33.666040 BFGS: 281 17:03:11 -528.924393 33.504926 BFGS: 282 17:03:11 -530.813617 33.277054 BFGS: 283 17:03:11 -532.669977 33.001416 BFGS: 284 17:03:11 -534.496553 32.696549 BFGS: 285 17:03:11 -536.290164 32.374843 BFGS: 286 17:03:11 -538.046319 31.989688 BFGS: 287 17:03:11 -539.778777 31.581241 BFGS: 288 17:03:11 -541.483336 31.146163 BFGS: 289 17:03:11 -543.162562 30.677765 BFGS: 290 17:03:11 -544.817769 30.185875 BFGS: 291 17:03:11 -546.449654 29.665879 BFGS: 292 17:03:11 -548.064055 29.124434 BFGS: 293 17:03:11 -549.661182 28.563875 BFGS: 294 17:03:11 -551.246318 28.000756 BFGS: 295 17:03:12 -552.819030 27.393835 BFGS: 296 17:03:12 -554.393675 26.746365 BFGS: 297 17:03:12 -555.981381 26.095379 BFGS: 298 17:03:12 -557.584979 25.406169 BFGS: 299 17:03:12 -559.229775 24.709446 BFGS: 300 17:03:12 -560.928822 23.968711 BFGS: 301 17:03:12 -562.725449 23.202613 BFGS: 302 17:03:12 -564.646560 22.421501 BFGS: 303 17:03:12 -566.520998 21.741454 BFGS: 304 17:03:12 -568.447946 21.096535 BFGS: 305 17:03:12 -570.041876 20.681941 BFGS: 306 17:03:12 -571.924392 20.229447 BFGS: 307 17:03:12 -573.464008 19.906411 BFGS: 308 17:03:12 -575.221787 20.600093 BFGS: 309 17:03:12 -576.865058 21.277386 BFGS: 310 17:03:12 -578.602727 22.162618 BFGS: 311 17:03:13 -580.332835 23.001272 BFGS: 312 17:03:13 -582.123046 23.964470 BFGS: 313 17:03:13 -583.937124 24.914879 BFGS: 314 17:03:13 -585.810240 25.957515 BFGS: 315 17:03:13 -587.719481 27.007164 BFGS: 316 17:03:13 -589.687162 28.116880 BFGS: 317 17:03:13 -591.705044 29.247050 BFGS: 318 17:03:13 -593.782417 30.422198 BFGS: 319 17:03:13 -595.915784 31.611257 BFGS: 320 17:03:13 -598.113434 32.812251 BFGS: 321 17:03:13 -600.377349 34.036565 BFGS: 322 17:03:13 -602.701631 35.236733 BFGS: 323 17:03:13 -605.097774 36.450223 BFGS: 324 17:03:13 -607.550228 37.590820 BFGS: 325 17:03:13 -610.086277 38.772100 BFGS: 326 17:03:13 -612.653037 39.777611 BFGS: 327 17:03:13 -615.324215 40.882171 BFGS: 328 17:03:13 -617.977534 41.578044 BFGS: 329 17:03:13 -620.797426 42.707274 BFGS: 330 17:03:13 -623.417624 42.643701 BFGS: 331 17:03:14 -626.448770 44.314792 BFGS: 332 17:03:14 -628.913907 43.236573 BFGS: 333 17:03:14 -631.854032 44.367502 BFGS: 334 17:03:14 -634.318348 43.209899 BFGS: 335 17:03:14 -636.906684 42.725643 BFGS: 336 17:03:14 -639.096680 41.040485 BFGS: 337 17:03:14 -641.042016 39.237229 BFGS: 338 17:03:14 -642.576818 36.708743 BFGS: 339 17:03:14 -643.856257 33.793879 BFGS: 340 17:03:14 -644.865598 30.211346 BFGS: 341 17:03:14 -645.734950 25.971669 BFGS: 342 17:03:14 -646.546539 20.459277 BFGS: 343 17:03:14 -647.379222 15.717532 BFGS: 344 17:03:14 -648.642173 16.625992 BFGS: 345 17:03:14 -649.636172 16.732339 BFGS: 346 17:03:14 -650.729647 17.632913 BFGS: 347 17:03:14 -651.855869 18.115184 BFGS: 348 17:03:14 -653.053664 18.100932 BFGS: 349 17:03:14 -654.336344 17.777975 BFGS: 350 17:03:15 -655.735932 17.187347 BFGS: 351 17:03:15 -657.264816 16.306585 BFGS: 352 17:03:15 -658.935088 15.163242 BFGS: 353 17:03:15 -660.766294 13.716361 BFGS: 354 17:03:15 -662.785964 13.243277 BFGS: 355 17:03:15 -665.047373 13.407717 BFGS: 356 17:03:15 -666.993856 12.996071 BFGS: 357 17:03:15 -668.692757 11.961352 BFGS: 358 17:03:15 -670.216899 10.210029 BFGS: 359 17:03:15 -671.433330 9.781739 BFGS: 360 17:03:15 -672.287618 9.586087 BFGS: 361 17:03:15 -672.957337 9.304975 BFGS: 362 17:03:15 -673.511424 8.925182 BFGS: 363 17:03:15 -673.954004 8.451067 BFGS: 364 17:03:15 -674.298487 7.882853 BFGS: 365 17:03:15 -674.560906 7.218741 BFGS: 366 17:03:15 -674.741394 6.466264 BFGS: 367 17:03:15 -674.822222 5.866360 BFGS: 368 17:03:16 -674.857036 5.663244 BFGS: 369 17:03:16 -674.911989 5.471658 BFGS: 370 17:03:16 -674.976012 5.375774 BFGS: 371 17:03:16 -675.106416 5.183116 BFGS: 372 17:03:16 -675.319411 5.476255 BFGS: 373 17:03:16 -675.633676 5.523713 BFGS: 374 17:03:16 -675.913831 4.549924 BFGS: 375 17:03:16 -676.053853 3.328783 BFGS: 376 17:03:16 -676.097324 3.703101 BFGS: 377 17:03:16 -676.114523 3.704882 BFGS: 378 17:03:16 -676.124379 3.556217 BFGS: 379 17:03:16 -676.128962 3.358419 BFGS: 380 17:03:16 -676.131589 3.162876 BFGS: 381 17:03:16 -676.132464 3.100550 BFGS: 382 17:03:16 -676.133967 2.984023 BFGS: 383 17:03:16 -676.135028 2.946716 BFGS: 384 17:03:16 -676.139250 2.866687 BFGS: 385 17:03:16 -676.147027 2.795423 BFGS: 386 17:03:16 -676.166763 2.778217 BFGS: 387 17:03:17 -676.212583 2.990021 BFGS: 388 17:03:17 -676.311396 3.048635 BFGS: 389 17:03:17 -676.478238 2.671805 BFGS: 390 17:03:17 -676.611331 2.171238 BFGS: 391 17:03:17 -676.716744 1.332156 BFGS: 392 17:03:17 -676.767935 0.224335 BFGS: 393 17:03:17 -676.769802 0.037068 BFGS: 394 17:03:17 -676.769947 0.007059 BFGS: 395 17:03:17 -676.769950 0.001803 BFGS: 396 17:03:17 -676.769951 0.000504 BFGS: 397 17:03:17 -676.769951 0.000108 BFGS: 398 17:03:17 -676.769951 0.000035 BFGS: 399 17:03:17 -676.769951 0.000008 BFGS: 400 17:03:17 -676.769951 0.000001 BFGS: 401 17:03:17 -676.769951 0.000000 BFGS: 402 17:03:17 -676.769951 0.000000 BFGS: 403 17:03:17 -676.769951 0.000000 BFGS: 404 17:03:17 -676.769951 0.000000 BFGS: 405 17:03:17 -676.769951 0.000000 Minimization converged after 405 steps. Maximum force component: 5.30577916064962e-09 eV/Angstrom Maximum stress component: 3.142132293328945e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0. 0. 0. ] [0.5 0.5 0. ] [0. 0.5 0.5 ] [0.5 0. 0.5 ] [0.25 0.25 0.52955966] [0.75 0.75 0.97044034] [0.75 0.75 0.47044034] [0.25 0.25 0.02955966] [0.49891031 0.91697498 0.93708058] [0.00108969 0.58302502 0.93708058] [0.50108969 0.41697498 0.56291942] [0.99891031 0.08302502 0.56291942] [0.50108969 0.08302502 0.06291942] [0.99891031 0.41697498 0.06291942] [0.49891031 0.58302502 0.43708058] [0.00108969 0.91697498 0.43708058] [0.49592376 0.87467106 0.21920579] [0.00407624 0.62532894 0.21920579] [0.50407624 0.37467106 0.28079421] [0.99592376 0.12532894 0.28079421] [0.50407624 0.12532894 0.78079421] [0.99592376 0.37467106 0.78079421] [0.49592376 0.62532894 0.71920579] [0.00407624 0.87467106 0.71920579]] cellpar = Cell([[2.168473902317565, 2.87678074872524e-34, 0.0], [-4.020953325190008e-34, 6.997836324071525, 0.0], [0.0, 0.0, 5.761210238298038]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.56593643e-30 -2.20812780e-29 -2.83110609e-09] [-1.26878915e-63 2.20812780e-29 2.83110609e-09] [ 0.00000000e+00 0.00000000e+00 2.83110609e-09] [ 0.00000000e+00 0.00000000e+00 -2.83110609e-09] [-6.62658069e-10 2.14494174e-10 3.58832416e-09] [ 6.62658069e-10 -2.14494174e-10 3.58832416e-09] [ 6.62658069e-10 2.14494174e-10 -3.58832416e-09] [-6.62658069e-10 -2.14494174e-10 -3.58832416e-09] [ 6.62658069e-10 -2.14494174e-10 -3.58832416e-09] [-6.62658069e-10 2.14494174e-10 -3.58832416e-09] [-6.62658069e-10 -2.14494174e-10 3.58832416e-09] [ 6.62658069e-10 2.14494174e-10 3.58832416e-09] [-5.41543430e-11 5.30577916e-09 -3.06331848e-09] [ 5.41543430e-11 -5.30577916e-09 -3.06331848e-09] [ 5.41543430e-11 5.30577916e-09 3.06331848e-09] [-5.41543430e-11 -5.30577916e-09 3.06331848e-09] [ 5.41543430e-11 -5.30577916e-09 3.06331848e-09] [-5.41543430e-11 5.30577916e-09 3.06331848e-09] [-5.41543430e-11 -5.30577916e-09 -3.06331848e-09] [ 5.41543430e-11 5.30577916e-09 -3.06331848e-09]] stress = [-2.68094217e-10 -3.14213229e-10 9.37236929e-11 0.00000000e+00 0.00000000e+00 -5.19855273e-32] energy per atom = -28.19874793803912 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0