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 13:37:40 -105.730957 22.714896 BFGS: 1 13:37:40 -118.377085 20.677853 BFGS: 2 13:37:40 -128.078364 19.859686 BFGS: 3 13:37:40 -136.624364 14.173987 BFGS: 4 13:37:40 -145.700645 13.681856 BFGS: 5 13:37:40 -151.982209 10.671208 BFGS: 6 13:37:40 -156.988180 8.024156 BFGS: 7 13:37:40 -160.916029 5.842446 BFGS: 8 13:37:40 -163.649563 3.586405 BFGS: 9 13:37:40 -165.220683 2.996344 BFGS: 10 13:37:40 -166.151426 3.753204 BFGS: 11 13:37:40 -166.825526 4.294853 BFGS: 12 13:37:40 -167.394758 4.705779 BFGS: 13 13:37:40 -167.920967 5.064069 BFGS: 14 13:37:40 -168.427538 5.351412 BFGS: 15 13:37:40 -168.927052 5.606665 BFGS: 16 13:37:40 -169.424620 5.839172 BFGS: 17 13:37:41 -169.922906 6.057138 BFGS: 18 13:37:41 -170.423073 6.260406 BFGS: 19 13:37:41 -170.924962 6.453238 BFGS: 20 13:37:41 -171.429316 6.641775 BFGS: 21 13:37:41 -171.935470 6.818703 BFGS: 22 13:37:41 -172.443059 6.988974 BFGS: 23 13:37:41 -172.951998 7.154910 BFGS: 24 13:37:41 -173.462472 7.318325 BFGS: 25 13:37:41 -173.973608 7.471223 BFGS: 26 13:37:41 -174.485547 7.618557 BFGS: 27 13:37:41 -174.998166 7.760310 BFGS: 28 13:37:42 -175.511391 7.902995 BFGS: 29 13:37:42 -176.025673 8.036682 BFGS: 30 13:37:42 -176.540695 8.161277 BFGS: 31 13:37:42 -177.056965 8.285028 BFGS: 32 13:37:42 -177.574194 8.397602 BFGS: 33 13:37:42 -178.092488 8.504475 BFGS: 34 13:37:42 -178.611495 8.604097 BFGS: 35 13:37:42 -179.131124 8.699079 BFGS: 36 13:37:43 -179.651106 8.784336 BFGS: 37 13:37:44 -180.171543 8.861891 BFGS: 38 13:37:44 -180.692620 8.931414 BFGS: 39 13:37:44 -181.214597 8.994368 BFGS: 40 13:37:44 -181.738107 9.046794 BFGS: 41 13:37:45 -182.263045 9.090088 BFGS: 42 13:37:45 -182.789951 9.169707 BFGS: 43 13:37:45 -183.319185 9.314979 BFGS: 44 13:37:45 -183.851047 9.460468 BFGS: 45 13:37:45 -184.386036 9.606430 BFGS: 46 13:37:46 -184.924770 9.753989 BFGS: 47 13:37:46 -185.468305 9.908847 BFGS: 48 13:37:46 -186.016754 10.058218 BFGS: 49 13:37:46 -186.561071 10.206530 BFGS: 50 13:37:47 -187.096815 10.352670 BFGS: 51 13:37:47 -187.624375 10.501775 BFGS: 52 13:37:47 -188.144287 10.652577 BFGS: 53 13:37:47 -188.656677 10.793541 BFGS: 54 13:37:47 -189.163359 10.936130 BFGS: 55 13:37:47 -189.665117 11.075183 BFGS: 56 13:37:47 -190.162050 11.224965 BFGS: 57 13:37:47 -190.654021 11.362687 BFGS: 58 13:37:47 -191.142126 11.500283 BFGS: 59 13:37:48 -191.628243 11.649827 BFGS: 60 13:37:48 -192.112892 11.794897 BFGS: 61 13:37:48 -192.596281 11.938000 BFGS: 62 13:37:48 -193.075331 12.078775 BFGS: 63 13:37:48 -193.548851 12.217117 BFGS: 64 13:37:48 -194.015382 12.354022 BFGS: 65 13:37:48 -194.476694 12.488935 BFGS: 66 13:37:48 -194.936627 12.628288 BFGS: 67 13:37:49 -195.400504 12.759451 BFGS: 68 13:37:49 -195.871530 12.906472 BFGS: 69 13:37:49 -196.354880 13.037508 BFGS: 70 13:37:49 -196.852848 13.166822 BFGS: 71 13:37:49 -197.367566 13.296849 BFGS: 72 13:37:49 -197.900817 13.429090 BFGS: 73 13:37:49 -198.455373 13.561679 BFGS: 74 13:37:49 -199.032476 13.704614 BFGS: 75 13:37:50 -199.634706 13.841825 BFGS: 76 13:37:50 -200.264591 13.980727 BFGS: 77 13:37:50 -200.923482 14.122385 BFGS: 78 13:37:50 -201.613986 14.267102 BFGS: 79 13:37:50 -202.338991 14.415170 BFGS: 80 13:37:50 -203.101743 14.572174 BFGS: 81 13:37:51 -203.905704 14.727666 BFGS: 82 13:37:51 -204.755243 14.887891 BFGS: 83 13:37:51 -205.655773 15.052660 BFGS: 84 13:37:51 -206.611635 15.223847 BFGS: 85 13:37:51 -207.629617 15.399029 BFGS: 86 13:37:52 -208.715675 15.581981 BFGS: 87 13:37:52 -209.879786 15.771528 BFGS: 88 13:37:52 -211.128555 15.965977 BFGS: 89 13:37:52 -212.470742 16.174471 BFGS: 90 13:37:52 -213.915976 16.383942 BFGS: 91 13:37:52 -215.477985 16.602857 BFGS: 92 13:37:52 -217.171584 16.830007 BFGS: 93 13:37:52 -219.011537 17.072711 BFGS: 94 13:37:52 -221.015486 17.336288 BFGS: 95 13:37:52 -223.199653 17.603085 BFGS: 96 13:37:52 -225.589288 17.869753 BFGS: 97 13:37:53 -228.211373 18.148575 BFGS: 98 13:37:53 -231.088148 18.441945 BFGS: 99 13:37:53 -234.240164 18.738706 BFGS: 100 13:37:53 -237.689613 19.025873 BFGS: 101 13:37:53 -241.457194 19.317590 BFGS: 102 13:37:53 -245.536086 19.578832 BFGS: 103 13:37:54 -249.909380 19.807318 BFGS: 104 13:37:54 -254.491469 19.966850 BFGS: 105 13:37:54 -259.090151 20.034953 BFGS: 106 13:37:54 -263.320597 19.995699 BFGS: 107 13:37:54 -266.791448 19.865728 BFGS: 108 13:37:55 -269.510034 19.696357 BFGS: 109 13:37:55 -271.698174 19.518466 BFGS: 110 13:37:55 -273.560747 19.351112 BFGS: 111 13:37:55 -275.226266 19.202358 BFGS: 112 13:37:55 -276.770948 19.056731 BFGS: 113 13:37:55 -278.242886 18.918965 BFGS: 114 13:37:56 -279.673536 18.801655 BFGS: 115 13:37:56 -281.084462 18.682998 BFGS: 116 13:37:56 -282.493200 18.565504 BFGS: 117 13:37:56 -283.907970 18.439395 BFGS: 118 13:37:56 -285.335007 18.308825 BFGS: 119 13:37:57 -286.763929 18.175602 BFGS: 120 13:37:57 -288.208113 18.038105 BFGS: 121 13:37:57 -289.672334 17.875291 BFGS: 122 13:37:57 -291.166889 17.707665 BFGS: 123 13:37:57 -292.710146 17.534779 BFGS: 124 13:37:57 -294.325640 17.341787 BFGS: 125 13:37:57 -296.053161 17.149038 BFGS: 126 13:37:57 -297.949987 16.950130 BFGS: 127 13:37:57 -300.100073 16.764828 BFGS: 128 13:37:57 -302.590999 16.610635 BFGS: 129 13:37:58 -305.482586 16.771819 BFGS: 130 13:37:58 -308.794671 18.310051 BFGS: 131 13:37:58 -312.568035 19.733684 BFGS: 132 13:37:58 -316.842253 20.926172 BFGS: 133 13:37:58 -321.630422 21.757659 BFGS: 134 13:37:58 -326.878007 22.114513 BFGS: 135 13:37:58 -332.334803 21.953454 BFGS: 136 13:37:58 -337.581120 21.424910 BFGS: 137 13:37:58 -342.130337 20.922808 BFGS: 138 13:37:59 -348.306579 19.819925 BFGS: 139 13:37:59 -351.911428 20.118418 BFGS: 140 13:37:59 -355.496063 20.395420 BFGS: 141 13:37:59 -359.058338 20.643535 BFGS: 142 13:37:59 -362.591621 20.871663 BFGS: 143 13:37:59 -366.098299 21.032193 BFGS: 144 13:37:59 -369.574279 21.137192 BFGS: 145 13:38:00 -373.031011 21.167371 BFGS: 146 13:38:00 -376.356476 21.122628 BFGS: 147 13:38:00 -379.453482 21.012025 BFGS: 148 13:38:00 -382.330798 20.845410 BFGS: 149 13:38:01 -384.998102 20.621325 BFGS: 150 13:38:01 -387.473219 20.373408 BFGS: 151 13:38:01 -389.779352 20.085707 BFGS: 152 13:38:01 -391.940344 19.777290 BFGS: 153 13:38:01 -393.969536 19.453684 BFGS: 154 13:38:01 -395.879763 19.119289 BFGS: 155 13:38:01 -397.683811 18.777047 BFGS: 156 13:38:01 -399.383238 18.429846 BFGS: 157 13:38:01 -400.991459 18.079112 BFGS: 158 13:38:01 -402.513622 17.721009 BFGS: 159 13:38:01 -403.951370 17.357244 BFGS: 160 13:38:02 -405.306786 16.988031 BFGS: 161 13:38:02 -406.582322 16.624726 BFGS: 162 13:38:02 -407.781828 16.244252 BFGS: 163 13:38:02 -408.907210 15.866081 BFGS: 164 13:38:02 -409.962690 15.479884 BFGS: 165 13:38:02 -410.953179 15.099352 BFGS: 166 13:38:02 -411.885212 14.715258 BFGS: 167 13:38:02 -412.762544 14.345969 BFGS: 168 13:38:03 -413.592893 14.063944 BFGS: 169 13:38:03 -414.380826 13.986699 BFGS: 170 13:38:03 -415.131289 13.902548 BFGS: 171 13:38:03 -415.851104 13.821768 BFGS: 172 13:38:03 -416.542760 13.739704 BFGS: 173 13:38:03 -417.212165 13.665227 BFGS: 174 13:38:03 -417.861185 13.598525 BFGS: 175 13:38:03 -418.493832 13.530514 BFGS: 176 13:38:04 -419.111787 13.459559 BFGS: 177 13:38:04 -419.719404 13.398299 BFGS: 178 13:38:04 -420.316307 13.337872 BFGS: 179 13:38:04 -420.906592 13.279544 BFGS: 180 13:38:04 -421.489197 13.215753 BFGS: 181 13:38:04 -422.069182 13.167517 BFGS: 182 13:38:04 -422.643710 13.106283 BFGS: 183 13:38:04 -423.215932 13.049154 BFGS: 184 13:38:05 -423.784516 12.984586 BFGS: 185 13:38:05 -424.351873 12.924964 BFGS: 186 13:38:05 -424.916599 12.858462 BFGS: 187 13:38:05 -425.480447 12.794798 BFGS: 188 13:38:05 -426.042261 12.724823 BFGS: 189 13:38:06 -426.603251 12.655958 BFGS: 190 13:38:06 -427.162740 12.592958 BFGS: 191 13:38:06 -427.721326 12.536473 BFGS: 192 13:38:06 -428.278349 12.473859 BFGS: 193 13:38:06 -428.835135 12.398619 BFGS: 194 13:38:06 -429.389686 12.309156 BFGS: 195 13:38:07 -429.943203 12.448805 BFGS: 196 13:38:07 -430.493267 12.609638 BFGS: 197 13:38:07 -431.040904 12.768014 BFGS: 198 13:38:07 -431.585695 12.926632 BFGS: 199 13:38:07 -432.127264 13.081209 BFGS: 200 13:38:08 -432.664655 13.236401 BFGS: 201 13:38:08 -433.197670 13.385614 BFGS: 202 13:38:08 -433.725323 13.532270 BFGS: 203 13:38:08 -434.247517 13.673921 BFGS: 204 13:38:08 -434.763000 13.815549 BFGS: 205 13:38:09 -435.271282 13.949647 BFGS: 206 13:38:09 -435.772138 14.087497 BFGS: 207 13:38:09 -436.266107 14.206772 BFGS: 208 13:38:09 -436.751676 14.338803 BFGS: 209 13:38:09 -437.229792 14.447819 BFGS: 210 13:38:10 -437.699366 14.574045 BFGS: 211 13:38:10 -438.161661 14.669936 BFGS: 212 13:38:10 -438.614877 14.790549 BFGS: 213 13:38:10 -439.061865 14.867424 BFGS: 214 13:38:10 -439.499715 14.993593 BFGS: 215 13:38:11 -439.933189 15.051183 BFGS: 216 13:38:11 -440.358016 15.179862 BFGS: 217 13:38:11 -440.779651 15.235453 BFGS: 218 13:38:11 -441.194349 15.359032 BFGS: 219 13:38:12 -441.607579 15.425879 BFGS: 220 13:38:12 -442.015981 15.539426 BFGS: 221 13:38:12 -442.423673 15.617495 BFGS: 222 13:38:12 -442.829143 15.730405 BFGS: 223 13:38:13 -443.234843 15.825551 BFGS: 224 13:38:13 -443.640264 15.937285 BFGS: 225 13:38:14 -444.046625 16.043101 BFGS: 226 13:38:14 -444.453821 16.159267 BFGS: 227 13:38:14 -444.861556 16.279580 BFGS: 228 13:38:14 -445.270609 16.399331 BFGS: 229 13:38:14 -445.679983 16.522764 BFGS: 230 13:38:14 -446.090394 16.646417 BFGS: 231 13:38:15 -446.501959 16.776222 BFGS: 232 13:38:15 -446.908010 16.886685 BFGS: 233 13:38:15 -447.307400 16.957933 BFGS: 234 13:38:16 -447.693780 17.002399 BFGS: 235 13:38:16 -448.093502 16.969464 BFGS: 236 13:38:16 -448.551548 16.870111 BFGS: 237 13:38:16 -449.070504 16.597254 BFGS: 238 13:38:17 -449.723567 16.218847 BFGS: 239 13:38:17 -450.541258 15.500657 BFGS: 240 13:38:17 -451.660763 14.750658 BFGS: 241 13:38:18 -452.997617 12.956364 BFGS: 242 13:38:18 -454.639726 12.180367 BFGS: 243 13:38:18 -456.277837 10.748103 BFGS: 244 13:38:18 -458.069850 9.511707 BFGS: 245 13:38:18 -460.073995 10.821763 BFGS: 246 13:38:19 -462.367832 12.437908 BFGS: 247 13:38:19 -465.052893 14.469638 BFGS: 248 13:38:19 -467.224015 16.176210 BFGS: 249 13:38:19 -469.147753 17.642456 BFGS: 250 13:38:19 -470.979138 18.956926 BFGS: 251 13:38:19 -472.804061 20.204837 BFGS: 252 13:38:19 -474.686516 21.443750 BFGS: 253 13:38:19 -476.708663 22.765566 BFGS: 254 13:38:20 -478.760885 24.136255 BFGS: 255 13:38:20 -480.396227 25.177531 BFGS: 256 13:38:20 -481.856692 26.044140 BFGS: 257 13:38:20 -483.239011 26.777524 BFGS: 258 13:38:20 -484.590195 27.434385 BFGS: 259 13:38:21 -485.930743 28.056899 BFGS: 260 13:38:21 -487.267708 28.633970 BFGS: 261 13:38:21 -488.609165 29.201610 BFGS: 262 13:38:21 -490.294804 29.636330 BFGS: 263 13:38:21 -491.765982 29.858292 BFGS: 264 13:38:21 -493.537791 30.314327 BFGS: 265 13:38:22 -495.412929 30.774894 BFGS: 266 13:38:22 -497.379646 31.239846 BFGS: 267 13:38:22 -499.419935 31.666684 BFGS: 268 13:38:22 -501.521405 32.068465 BFGS: 269 13:38:22 -503.672125 32.454096 BFGS: 270 13:38:22 -505.856457 32.798806 BFGS: 271 13:38:22 -508.058970 33.131575 BFGS: 272 13:38:22 -510.259975 33.395297 BFGS: 273 13:38:22 -512.457403 33.613264 BFGS: 274 13:38:22 -514.631782 33.786799 BFGS: 275 13:38:22 -516.769219 33.892738 BFGS: 276 13:38:22 -518.866789 33.943339 BFGS: 277 13:38:22 -520.930193 33.940476 BFGS: 278 13:38:23 -522.964973 33.898018 BFGS: 279 13:38:23 -524.964824 33.810458 BFGS: 280 13:38:23 -526.930809 33.670186 BFGS: 281 13:38:23 -528.863699 33.512574 BFGS: 282 13:38:23 -530.757370 33.288063 BFGS: 283 13:38:23 -532.618027 33.015578 BFGS: 284 13:38:23 -534.448493 32.713604 BFGS: 285 13:38:23 -536.245808 32.394565 BFGS: 286 13:38:23 -538.005560 32.011906 BFGS: 287 13:38:23 -539.741126 31.605705 BFGS: 288 13:38:23 -541.448575 31.172681 BFGS: 289 13:38:23 -543.130510 30.706171 BFGS: 290 13:38:24 -544.788206 30.216042 BFGS: 291 13:38:24 -546.422447 29.695242 BFGS: 292 13:38:24 -548.039211 29.157844 BFGS: 293 13:38:24 -549.638545 28.598903 BFGS: 294 13:38:24 -551.225642 28.037062 BFGS: 295 13:38:24 -552.800548 27.431654 BFGS: 296 13:38:25 -554.377044 26.785517 BFGS: 297 13:38:25 -555.966708 26.136046 BFGS: 298 13:38:25 -557.572293 25.448296 BFGS: 299 13:38:26 -559.219021 24.745883 BFGS: 300 13:38:26 -560.922282 24.014756 BFGS: 301 13:38:26 -562.718588 23.250093 BFGS: 302 13:38:27 -564.640673 22.469005 BFGS: 303 13:38:27 -566.516315 21.791314 BFGS: 304 13:38:27 -568.444340 21.146976 BFGS: 305 13:38:27 -570.040105 20.732241 BFGS: 306 13:38:28 -571.922572 20.280366 BFGS: 307 13:38:28 -573.462011 19.957436 BFGS: 308 13:38:28 -575.222346 20.613508 BFGS: 309 13:38:29 -576.864797 21.287801 BFGS: 310 13:38:29 -578.603877 22.173052 BFGS: 311 13:38:29 -580.333651 23.008788 BFGS: 312 13:38:30 -582.124845 23.971701 BFGS: 313 13:38:30 -583.938890 24.919608 BFGS: 314 13:38:30 -585.812777 25.961922 BFGS: 315 13:38:31 -587.722263 27.009587 BFGS: 316 13:38:31 -589.690650 28.119216 BFGS: 317 13:38:31 -591.708804 29.247796 BFGS: 318 13:38:31 -593.787056 30.423658 BFGS: 319 13:38:31 -595.920682 31.611244 BFGS: 320 13:38:31 -598.119266 32.813955 BFGS: 321 13:38:31 -600.383331 34.036525 BFGS: 322 13:38:31 -602.708881 35.240237 BFGS: 323 13:38:31 -605.104667 36.450064 BFGS: 324 13:38:32 -607.559058 37.598076 BFGS: 325 13:38:32 -610.093432 38.769708 BFGS: 326 13:38:32 -612.664554 39.793684 BFGS: 327 13:38:32 -615.329275 40.867266 BFGS: 328 13:38:32 -617.994822 41.618320 BFGS: 329 13:38:32 -620.792730 42.640263 BFGS: 330 13:38:33 -623.445448 42.723544 BFGS: 331 13:38:33 -626.443688 44.187531 BFGS: 332 13:38:33 -628.906190 43.071080 BFGS: 333 13:38:34 -631.911886 44.505313 BFGS: 334 13:38:34 -634.330854 43.167722 BFGS: 335 13:38:34 -636.930486 42.795056 BFGS: 336 13:38:34 -639.088877 41.062124 BFGS: 337 13:38:35 -641.023289 39.270553 BFGS: 338 13:38:35 -642.545940 36.732892 BFGS: 339 13:38:35 -643.818274 33.812556 BFGS: 340 13:38:35 -644.826025 30.230329 BFGS: 341 13:38:36 -645.694438 25.986242 BFGS: 342 13:38:36 -646.509497 20.492755 BFGS: 343 13:38:36 -647.345523 15.738441 BFGS: 344 13:38:36 -648.599272 16.604097 BFGS: 345 13:38:37 -649.597068 16.683133 BFGS: 346 13:38:37 -650.684949 17.584607 BFGS: 347 13:38:37 -651.808868 18.062835 BFGS: 348 13:38:38 -653.003885 18.046245 BFGS: 349 13:38:38 -654.280815 17.728674 BFGS: 350 13:38:39 -655.676083 17.142493 BFGS: 351 13:38:39 -657.200741 16.270073 BFGS: 352 13:38:39 -658.868586 15.136359 BFGS: 353 13:38:40 -660.699543 13.701583 BFGS: 354 13:38:40 -662.722216 13.310363 BFGS: 355 13:38:40 -664.991498 13.492181 BFGS: 356 13:38:41 -666.950672 13.092981 BFGS: 357 13:38:41 -668.660428 12.069556 BFGS: 358 13:38:42 -670.195384 10.328443 BFGS: 359 13:38:42 -671.422881 9.799595 BFGS: 360 13:38:43 -672.284366 9.601617 BFGS: 361 13:38:43 -672.958649 9.321314 BFGS: 362 13:38:43 -673.515276 8.945416 BFGS: 363 13:38:43 -673.960203 8.476123 BFGS: 364 13:38:44 -674.306086 7.913254 BFGS: 365 13:38:44 -674.569711 7.253989 BFGS: 366 13:38:44 -674.751856 6.504137 BFGS: 367 13:38:45 -674.835252 5.888455 BFGS: 368 13:38:45 -674.870235 5.683489 BFGS: 369 13:38:45 -674.926074 5.478001 BFGS: 370 13:38:45 -674.988517 5.387335 BFGS: 371 13:38:45 -675.118877 5.192068 BFGS: 372 13:38:45 -675.329180 5.344241 BFGS: 373 13:38:46 -675.643176 5.442483 BFGS: 374 13:38:46 -675.924596 4.465467 BFGS: 375 13:38:46 -676.066980 3.312092 BFGS: 376 13:38:47 -676.111051 3.684903 BFGS: 377 13:38:47 -676.128221 3.676649 BFGS: 378 13:38:48 -676.138146 3.514287 BFGS: 379 13:38:48 -676.142616 3.328555 BFGS: 380 13:38:48 -676.145326 3.107226 BFGS: 381 13:38:48 -676.145982 3.068447 BFGS: 382 13:38:49 -676.147627 2.970405 BFGS: 383 13:38:49 -676.148836 2.946351 BFGS: 384 13:38:49 -676.153156 2.893623 BFGS: 385 13:38:49 -676.161730 2.847836 BFGS: 386 13:38:50 -676.183543 2.888002 BFGS: 387 13:38:50 -676.233362 3.105755 BFGS: 388 13:38:50 -676.339646 3.116285 BFGS: 389 13:38:51 -676.500181 2.616412 BFGS: 390 13:38:51 -676.629537 2.078695 BFGS: 391 13:38:51 -676.728173 1.209705 BFGS: 392 13:38:52 -676.768334 0.195316 BFGS: 393 13:38:52 -676.769817 0.032981 BFGS: 394 13:38:53 -676.769948 0.006823 BFGS: 395 13:38:53 -676.769950 0.001558 BFGS: 396 13:38:53 -676.769951 0.000340 BFGS: 397 13:38:54 -676.769951 0.000111 BFGS: 398 13:38:54 -676.769951 0.000025 BFGS: 399 13:38:55 -676.769951 0.000005 BFGS: 400 13:38:55 -676.769951 0.000000 BFGS: 401 13:38:55 -676.769951 0.000000 BFGS: 402 13:38:56 -676.769951 0.000000 BFGS: 403 13:38:56 -676.769951 0.000000 Minimization converged after 403 steps. Maximum force component: 7.115938300282825e-09 eV/Angstrom Maximum stress component: 2.416222027786359e-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([[2.1684739023188166, -1.4578806590516625e-34, 0.0], [-4.565761033352346e-34, 6.997836324080591, 0.0], [0.0, 0.0, 5.761210238296222]]) 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] [-1.44070015e-63 2.20812780e-29 -5.94086395e-09] [ 2.88140031e-63 -4.41625560e-29 5.94086395e-09] [ 0.00000000e+00 0.00000000e+00 5.94086395e-09] [ 0.00000000e+00 0.00000000e+00 -5.94086395e-09] [-5.42404391e-11 -9.61275351e-10 4.81697433e-09] [ 5.42404391e-11 9.61275351e-10 4.81697433e-09] [ 5.42404391e-11 -9.61275351e-10 -4.81697433e-09] [-5.42404391e-11 9.61275351e-10 -4.81697433e-09] [ 5.42404391e-11 9.61275351e-10 -4.81697433e-09] [-5.42404391e-11 -9.61275351e-10 -4.81697433e-09] [-5.42404391e-11 9.61275351e-10 4.81697433e-09] [ 5.42404391e-11 -9.61275351e-10 4.81697433e-09] [-8.42321224e-11 7.11593830e-09 -4.48379548e-09] [ 8.42321224e-11 -7.11593830e-09 -4.48379548e-09] [ 8.42321224e-11 7.11593830e-09 4.48379548e-09] [-8.42321224e-11 -7.11593830e-09 4.48379548e-09] [ 8.42321224e-11 -7.11593830e-09 4.48379548e-09] [-8.42321224e-11 7.11593830e-09 4.48379548e-09] [-8.42321224e-11 -7.11593830e-09 -4.48379548e-09] [ 8.42321224e-11 7.11593830e-09 -4.48379548e-09]] stress = [-1.69901277e-10 -2.41622203e-10 1.91657213e-10 0.00000000e+00 0.00000000e+00 1.53089121e-43] energy per atom = -28.198747938038846 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0