element(s): ['O', 'Si'] AFLOW prototype label: A2B_oP24_54_acde_f Parameter names: ['a', 'b/a', 'c/a', 'y2', 'z3', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.638', '0.55248756', '1.110618', '0.59438243', '0.78748737', '0.96823305', '0.88080147', '0.76845321', '0.1153516'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0. 0.59438243 0.25 ] [0.25 0. 0.78748737] [0.25 0.5 0.96823305] [0.88080147 0.76845321 0.1153516 ]] spacegroup = 54 cell = [[7.638, 0, 0], [0, 4.2199, 0], [0, 0, 8.4829]] ========================================= Step Time Energy fmax BFGS: 0 17:02:27 -138.078217 34.879163 BFGS: 1 17:02:27 -150.480813 17.798118 BFGS: 2 17:02:27 -159.774982 16.727363 BFGS: 3 17:02:27 -166.018988 14.127015 BFGS: 4 17:02:27 -172.032286 11.007872 BFGS: 5 17:02:27 -175.689789 8.296310 BFGS: 6 17:02:27 -178.458710 6.204847 BFGS: 7 17:02:27 -180.348632 4.685268 BFGS: 8 17:02:27 -181.811887 4.112385 BFGS: 9 17:02:27 -183.025998 4.690369 BFGS: 10 17:02:27 -184.118576 5.173081 BFGS: 11 17:02:27 -185.127412 5.582331 BFGS: 12 17:02:27 -186.090010 5.941994 BFGS: 13 17:02:28 -187.021837 6.263395 BFGS: 14 17:02:28 -187.933485 6.555089 BFGS: 15 17:02:29 -188.831025 6.822670 BFGS: 16 17:02:29 -189.718784 7.083454 BFGS: 17 17:02:30 -190.599854 7.335079 BFGS: 18 17:02:30 -191.474439 7.587472 BFGS: 19 17:02:31 -192.344905 7.827472 BFGS: 20 17:02:33 -193.213266 8.054761 BFGS: 21 17:02:34 -194.080349 8.269569 BFGS: 22 17:02:35 -194.945789 8.474476 BFGS: 23 17:02:35 -195.810291 8.672219 BFGS: 24 17:02:36 -196.673432 8.859425 BFGS: 25 17:02:37 -197.528239 9.038562 BFGS: 26 17:02:37 -198.356123 9.194863 BFGS: 27 17:02:37 -199.132781 9.514791 BFGS: 28 17:02:38 -199.876615 9.849529 BFGS: 29 17:02:38 -200.629199 10.138319 BFGS: 30 17:02:39 -201.330374 10.420273 BFGS: 31 17:02:39 -202.023964 10.667152 BFGS: 32 17:02:39 -202.686514 10.883993 BFGS: 33 17:02:40 -203.334567 11.079724 BFGS: 34 17:02:40 -203.962474 11.251541 BFGS: 35 17:02:40 -204.574140 11.402821 BFGS: 36 17:02:41 -205.172125 11.538581 BFGS: 37 17:02:41 -205.756257 11.661389 BFGS: 38 17:02:41 -206.326550 11.774039 BFGS: 39 17:02:41 -206.884855 11.883336 BFGS: 40 17:02:42 -207.427169 11.974129 BFGS: 41 17:02:42 -207.961065 12.054979 BFGS: 42 17:02:42 -208.485016 12.126973 BFGS: 43 17:02:42 -208.997497 12.192213 BFGS: 44 17:02:43 -209.495450 12.251539 BFGS: 45 17:02:43 -209.974072 12.297491 BFGS: 46 17:02:44 -210.426907 12.329958 BFGS: 47 17:02:44 -210.862909 12.352425 BFGS: 48 17:02:45 -211.275401 12.365363 BFGS: 49 17:02:45 -211.996373 12.462363 BFGS: 50 17:02:46 -212.643242 12.538896 BFGS: 51 17:02:46 -213.278147 12.610984 BFGS: 52 17:02:47 -213.895947 12.677337 BFGS: 53 17:02:47 -214.535813 12.748584 BFGS: 54 17:02:48 -215.204853 12.825633 BFGS: 55 17:02:48 -215.923407 12.914197 BFGS: 56 17:02:49 -216.728254 13.024873 BFGS: 57 17:02:49 -217.592240 13.162779 BFGS: 58 17:02:49 -218.343267 13.299796 BFGS: 59 17:02:50 -219.026487 13.439272 BFGS: 60 17:02:50 -219.680460 13.580715 BFGS: 61 17:02:50 -220.324931 13.721886 BFGS: 62 17:02:50 -220.968862 13.862755 BFGS: 63 17:02:50 -221.614131 14.011190 BFGS: 64 17:02:50 -222.269753 14.153358 BFGS: 65 17:02:50 -222.939409 14.304597 BFGS: 66 17:02:50 -223.637353 14.449411 BFGS: 67 17:02:51 -224.369611 14.603696 BFGS: 68 17:02:52 -225.144496 14.750195 BFGS: 69 17:02:52 -225.970814 14.898145 BFGS: 70 17:02:53 -226.857521 15.047444 BFGS: 71 17:02:53 -227.814601 15.204837 BFGS: 72 17:02:53 -228.853100 15.360682 BFGS: 73 17:02:54 -229.985272 15.516485 BFGS: 74 17:02:54 -231.192945 15.671335 BFGS: 75 17:02:55 -232.347820 15.813926 BFGS: 76 17:02:55 -233.455449 15.931077 BFGS: 77 17:02:55 -234.516407 16.037273 BFGS: 78 17:02:55 -235.535545 16.130272 BFGS: 79 17:02:55 -236.516146 16.208925 BFGS: 80 17:02:55 -237.462523 16.290940 BFGS: 81 17:02:55 -238.382596 16.351801 BFGS: 82 17:02:55 -239.274140 16.404639 BFGS: 83 17:02:55 -240.141476 16.450539 BFGS: 84 17:02:55 -240.990088 16.490297 BFGS: 85 17:02:56 -241.827116 16.526326 BFGS: 86 17:02:56 -242.662396 16.559975 BFGS: 87 17:02:56 -243.509842 16.593530 BFGS: 88 17:02:57 -244.388434 16.629796 BFGS: 89 17:02:57 -245.323384 16.672847 BFGS: 90 17:02:58 -246.345755 16.724638 BFGS: 91 17:02:58 -247.496129 16.792006 BFGS: 92 17:02:59 -248.823885 16.891051 BFGS: 93 17:03:00 -250.385929 17.004814 BFGS: 94 17:03:00 -252.221706 17.142839 BFGS: 95 17:03:01 -254.179664 17.280643 BFGS: 96 17:03:01 -256.259445 17.417915 BFGS: 97 17:03:02 -258.456357 17.547728 BFGS: 98 17:03:02 -260.762873 17.664636 BFGS: 99 17:03:03 -263.175720 17.755894 BFGS: 100 17:03:03 -265.686600 17.817425 BFGS: 101 17:03:04 -268.303320 17.837312 BFGS: 102 17:03:04 -271.065463 17.814743 BFGS: 103 17:03:05 -274.094121 17.708692 BFGS: 104 17:03:05 -276.387894 17.575785 BFGS: 105 17:03:06 -278.301152 17.416652 BFGS: 106 17:03:06 -279.968190 17.236208 BFGS: 107 17:03:07 -281.428653 17.039585 BFGS: 108 17:03:07 -282.747686 16.836943 BFGS: 109 17:03:08 -283.688274 16.640245 BFGS: 110 17:03:08 -284.634007 16.439383 BFGS: 111 17:03:09 -285.535497 16.241784 BFGS: 112 17:03:09 -286.438848 16.030379 BFGS: 113 17:03:10 -287.361388 15.811863 BFGS: 114 17:03:10 -288.293192 15.587025 BFGS: 115 17:03:11 -289.240124 15.354763 BFGS: 116 17:03:11 -290.188639 15.116373 BFGS: 117 17:03:12 -291.135669 14.871886 BFGS: 118 17:03:12 -292.082655 14.622809 BFGS: 119 17:03:13 -293.013557 14.367905 BFGS: 120 17:03:13 -293.959285 14.362221 BFGS: 121 17:03:14 -294.903146 14.885463 BFGS: 122 17:03:14 -295.848845 15.420887 BFGS: 123 17:03:15 -296.794814 15.973783 BFGS: 124 17:03:15 -297.738726 16.541076 BFGS: 125 17:03:16 -298.680309 17.122712 BFGS: 126 17:03:16 -299.608719 17.720345 BFGS: 127 17:03:17 -300.515868 18.324351 BFGS: 128 17:03:17 -301.450987 18.922344 BFGS: 129 17:03:17 -302.393874 19.574372 BFGS: 130 17:03:18 -303.301895 20.224736 BFGS: 131 17:03:18 -304.220998 20.866063 BFGS: 132 17:03:18 -305.074249 21.544897 BFGS: 133 17:03:19 -306.037053 22.149179 BFGS: 134 17:03:19 -307.018546 22.869728 BFGS: 135 17:03:20 -307.971339 23.598131 BFGS: 136 17:03:20 -308.884574 24.336259 BFGS: 137 17:03:21 -310.327202 25.170686 BFGS: 138 17:03:21 -311.347348 25.957936 BFGS: 139 17:03:22 -312.473969 26.823684 BFGS: 140 17:03:22 -313.622007 27.716039 BFGS: 141 17:03:23 -314.762540 28.625642 BFGS: 142 17:03:23 -315.940355 29.564023 BFGS: 143 17:03:24 -317.110486 30.506838 BFGS: 144 17:03:24 -318.295680 31.464660 BFGS: 145 17:03:25 -319.442568 32.404732 BFGS: 146 17:03:26 -320.486632 33.300351 BFGS: 147 17:03:26 -321.602040 34.222720 BFGS: 148 17:03:27 -322.705518 35.120816 BFGS: 149 17:03:28 -323.816522 36.030140 BFGS: 150 17:03:28 -324.911717 36.910551 BFGS: 151 17:03:28 -325.992225 37.782712 BFGS: 152 17:03:28 -327.088485 38.626299 BFGS: 153 17:03:29 -328.185022 39.465573 BFGS: 154 17:03:29 -329.292204 40.275541 BFGS: 155 17:03:29 -330.383332 41.071716 BFGS: 156 17:03:30 -331.541468 41.833533 BFGS: 157 17:03:30 -332.679440 42.580374 BFGS: 158 17:03:30 -333.855344 43.278039 BFGS: 159 17:03:31 -334.991450 43.939988 BFGS: 160 17:03:31 -336.247006 44.542861 BFGS: 161 17:03:31 -337.412894 45.102879 BFGS: 162 17:03:32 -338.708645 45.580846 BFGS: 163 17:03:32 -339.907282 46.003641 BFGS: 164 17:03:32 -341.227020 46.330079 BFGS: 165 17:03:33 -342.523296 46.554781 BFGS: 166 17:03:33 -343.968624 46.669191 BFGS: 167 17:03:34 -345.282003 46.692148 BFGS: 168 17:03:34 -346.550147 46.551852 BFGS: 169 17:03:35 -347.729042 46.464790 BFGS: 170 17:03:35 -348.651407 46.127689 BFGS: 171 17:03:36 -349.746503 46.038094 BFGS: 172 17:03:36 -350.667006 45.668348 BFGS: 173 17:03:36 -351.704248 45.415014 BFGS: 174 17:03:37 -352.632740 45.047065 BFGS: 175 17:03:37 -353.578575 45.306771 BFGS: 176 17:03:38 -354.494326 45.808588 BFGS: 177 17:03:38 -355.414541 46.211573 BFGS: 178 17:03:39 -356.316714 46.643421 BFGS: 179 17:03:39 -357.217955 46.981671 BFGS: 180 17:03:39 -358.112162 47.368954 BFGS: 181 17:03:40 -359.016887 47.674577 BFGS: 182 17:03:40 -359.916680 48.020395 BFGS: 183 17:03:40 -360.821823 48.312263 BFGS: 184 17:03:41 -361.724147 48.638298 BFGS: 185 17:03:41 -362.630669 48.926388 BFGS: 186 17:03:41 -363.541729 49.230216 BFGS: 187 17:03:42 -364.452209 49.529092 BFGS: 188 17:03:42 -365.364421 49.835106 BFGS: 189 17:03:43 -366.281523 50.138370 BFGS: 190 17:03:43 -367.192065 50.442807 BFGS: 191 17:03:43 -368.106820 50.750077 BFGS: 192 17:03:44 -369.019419 51.054630 BFGS: 193 17:03:44 -369.935298 51.361431 BFGS: 194 17:03:44 -370.849487 51.666365 BFGS: 195 17:03:45 -371.765084 51.972435 BFGS: 196 17:03:45 -372.680084 52.276661 BFGS: 197 17:03:46 -373.595778 52.575338 BFGS: 198 17:03:46 -374.507645 52.879848 BFGS: 199 17:03:46 -375.431294 53.180607 BFGS: 200 17:03:47 -376.341083 53.477505 BFGS: 201 17:03:47 -377.261371 53.778668 BFGS: 202 17:03:47 -378.175099 54.071752 BFGS: 203 17:03:48 -379.092478 54.366836 BFGS: 204 17:03:48 -380.007473 54.654997 BFGS: 205 17:03:49 -380.917558 54.940567 BFGS: 206 17:03:49 -381.834270 55.227293 BFGS: 207 17:03:49 -382.757400 55.509265 BFGS: 208 17:03:50 -383.668375 55.787605 BFGS: 209 17:03:50 -384.584260 56.061176 BFGS: 210 17:03:50 -385.494129 56.327579 BFGS: 211 17:03:51 -386.406034 56.592266 BFGS: 212 17:03:51 -387.316521 56.846107 BFGS: 213 17:03:52 -388.226206 57.094902 BFGS: 214 17:03:52 -389.132469 57.332055 BFGS: 215 17:03:52 -390.039943 57.565617 BFGS: 216 17:03:53 -390.944574 57.787563 BFGS: 217 17:03:53 -391.848211 58.001675 BFGS: 218 17:03:54 -392.754702 58.202962 BFGS: 219 17:03:54 -393.648104 58.395982 BFGS: 220 17:03:54 -394.548160 58.580552 BFGS: 221 17:03:55 -395.441589 58.748399 BFGS: 222 17:03:55 -396.332447 58.906125 BFGS: 223 17:03:56 -397.224013 59.049074 BFGS: 224 17:03:56 -398.110867 59.177178 BFGS: 225 17:03:57 -398.996339 59.290516 BFGS: 226 17:03:57 -399.878453 59.382133 BFGS: 227 17:03:57 -400.755071 59.465989 BFGS: 228 17:03:58 -401.632428 59.528490 BFGS: 229 17:03:58 -402.505551 59.572658 BFGS: 230 17:03:59 -403.374367 59.598494 BFGS: 231 17:03:59 -404.243701 59.603802 BFGS: 232 17:04:00 -405.105777 59.586037 BFGS: 233 17:04:00 -405.972294 59.551120 BFGS: 234 17:04:00 -406.836406 59.483723 BFGS: 235 17:04:01 -407.700474 59.399247 BFGS: 236 17:04:01 -408.551805 59.285725 BFGS: 237 17:04:01 -409.413704 59.154537 BFGS: 238 17:04:02 -410.270320 58.995570 BFGS: 239 17:04:02 -411.127773 58.806128 BFGS: 240 17:04:03 -411.986286 58.593497 BFGS: 241 17:04:03 -412.840348 58.351840 BFGS: 242 17:04:03 -413.699566 58.085594 BFGS: 243 17:04:04 -414.557673 57.791326 BFGS: 244 17:04:04 -415.415761 57.475443 BFGS: 245 17:04:04 -416.281941 57.134178 BFGS: 246 17:04:05 -417.148815 56.772113 BFGS: 247 17:04:05 -418.021102 56.390810 BFGS: 248 17:04:05 -418.891937 55.993503 BFGS: 249 17:04:06 -419.750411 55.586088 BFGS: 250 17:04:06 -420.605167 55.174755 BFGS: 251 17:04:06 -421.447790 54.765584 BFGS: 252 17:04:07 -422.288961 54.351197 BFGS: 253 17:04:07 -423.128384 53.939073 BFGS: 254 17:04:07 -423.971442 53.520974 BFGS: 255 17:04:08 -424.709041 53.219225 BFGS: 256 17:04:08 -425.531882 52.817099 BFGS: 257 17:04:09 -426.356564 52.629501 BFGS: 258 17:04:09 -427.182141 52.813662 BFGS: 259 17:04:09 -428.009579 52.985815 BFGS: 260 17:04:10 -428.834841 53.154920 BFGS: 261 17:04:10 -429.665436 53.320351 BFGS: 262 17:04:10 -430.502139 53.488733 BFGS: 263 17:04:11 -431.333996 53.670952 BFGS: 264 17:04:11 -432.170595 53.858548 BFGS: 265 17:04:11 -433.009343 54.052027 BFGS: 266 17:04:12 -433.847998 54.256658 BFGS: 267 17:04:12 -434.689170 54.469772 BFGS: 268 17:04:12 -435.529514 54.688171 BFGS: 269 17:04:13 -436.366568 54.921168 BFGS: 270 17:04:13 -437.203249 55.162062 BFGS: 271 17:04:14 -438.035161 55.416746 BFGS: 272 17:04:14 -438.870113 55.679577 BFGS: 273 17:04:14 -439.701939 55.950163 BFGS: 274 17:04:15 -440.528168 56.229582 BFGS: 275 17:04:15 -441.348876 56.517887 BFGS: 276 17:04:15 -442.160903 56.817211 BFGS: 277 17:04:16 -442.966777 57.123163 BFGS: 278 17:04:16 -443.768097 57.437844 BFGS: 279 17:04:17 -444.560144 57.761909 BFGS: 280 17:04:17 -445.344066 58.093341 BFGS: 281 17:04:17 -446.117438 58.430150 BFGS: 282 17:04:18 -446.884639 58.777693 BFGS: 283 17:04:18 -447.643766 59.130319 BFGS: 284 17:04:19 -448.393864 59.488261 BFGS: 285 17:04:19 -449.137433 59.851400 BFGS: 286 17:04:19 -449.872127 60.216346 BFGS: 287 17:04:20 -450.599360 60.584877 BFGS: 288 17:04:20 -451.311330 60.959660 BFGS: 289 17:04:21 -452.022532 61.344375 BFGS: 290 17:04:21 -452.719126 61.738324 BFGS: 291 17:04:22 -453.413358 62.131695 BFGS: 292 17:04:22 -454.098405 62.523909 BFGS: 293 17:04:22 -454.775070 62.917840 BFGS: 294 17:04:23 -455.440750 63.306591 BFGS: 295 17:04:23 -456.101867 63.695016 BFGS: 296 17:04:24 -456.755095 64.082922 BFGS: 297 17:04:24 -457.398475 64.472093 BFGS: 298 17:04:24 -458.038829 64.855731 BFGS: 299 17:04:25 -458.670798 65.237225 BFGS: 300 17:04:25 -459.296545 65.616586 BFGS: 301 17:04:26 -459.912264 65.984478 BFGS: 302 17:04:26 -460.524083 66.352076 BFGS: 303 17:04:27 -461.131715 66.712986 BFGS: 304 17:04:27 -461.733800 67.068015 BFGS: 305 17:04:27 -462.330093 67.414363 BFGS: 306 17:04:28 -462.922228 67.748909 BFGS: 307 17:04:28 -463.506412 68.086168 BFGS: 308 17:04:29 -464.083966 68.406823 BFGS: 309 17:04:29 -464.655310 68.720521 BFGS: 310 17:04:30 -465.225825 69.021252 BFGS: 311 17:04:30 -465.791569 69.315096 BFGS: 312 17:04:30 -466.348637 69.607472 BFGS: 313 17:04:31 -466.899841 69.883023 BFGS: 314 17:04:31 -467.442837 70.154599 BFGS: 315 17:04:31 -467.984714 70.414515 BFGS: 316 17:04:32 -468.516913 70.670227 BFGS: 317 17:04:32 -469.046317 70.905966 BFGS: 318 17:04:32 -469.566362 71.147045 BFGS: 319 17:04:33 -470.080833 71.371808 BFGS: 320 17:04:33 -470.587688 71.598678 BFGS: 321 17:04:33 -471.085111 71.809448 BFGS: 322 17:04:34 -471.642744 71.873477 BFGS: 323 17:04:34 -472.191181 71.955756 BFGS: 324 17:04:34 -472.736347 72.013303 BFGS: 325 17:04:35 -473.277076 72.069906 BFGS: 326 17:04:35 -473.824221 72.098912 BFGS: 327 17:04:36 -474.371142 72.105905 BFGS: 328 17:04:36 -474.913317 72.104910 BFGS: 329 17:04:36 -475.466233 72.073042 BFGS: 330 17:04:37 -476.014158 72.043838 BFGS: 331 17:04:37 -476.574555 71.980103 BFGS: 332 17:04:37 -477.132397 71.917305 BFGS: 333 17:04:38 -477.723094 71.803327 BFGS: 334 17:04:38 -478.289677 71.724043 BFGS: 335 17:04:38 -478.877061 71.594032 BFGS: 336 17:04:38 -479.467549 71.463529 BFGS: 337 17:04:39 -480.070969 71.317426 BFGS: 338 17:04:39 -480.669301 71.175444 BFGS: 339 17:04:39 -481.279127 71.009773 BFGS: 340 17:04:40 -481.895791 70.838667 BFGS: 341 17:04:40 -482.526169 70.641235 BFGS: 342 17:04:40 -483.160694 70.454021 BFGS: 343 17:04:41 -483.812969 70.225669 BFGS: 344 17:04:41 -484.461293 70.029169 BFGS: 345 17:04:41 -485.128361 69.778963 BFGS: 346 17:04:42 -485.800119 69.553407 BFGS: 347 17:04:42 -486.487024 69.287221 BFGS: 348 17:04:42 -487.172509 69.050159 BFGS: 349 17:04:43 -487.885769 68.764600 BFGS: 350 17:04:43 -488.583323 68.527154 BFGS: 351 17:04:43 -489.298537 68.231426 BFGS: 352 17:04:44 -490.014727 67.971986 BFGS: 353 17:04:44 -490.742452 67.667684 BFGS: 354 17:04:44 -491.474179 67.387408 BFGS: 355 17:04:45 -492.214594 67.077285 BFGS: 356 17:04:45 -492.965786 66.778408 BFGS: 357 17:04:45 -493.718161 66.472510 BFGS: 358 17:04:46 -494.479939 66.150870 BFGS: 359 17:04:46 -495.244921 65.836185 BFGS: 360 17:04:46 -496.034571 65.484205 BFGS: 361 17:04:46 -496.812116 65.179873 BFGS: 362 17:04:47 -497.604430 64.819561 BFGS: 363 17:04:47 -498.389960 64.516179 BFGS: 364 17:04:47 -499.185005 64.136808 BFGS: 365 17:04:48 -499.979669 63.825452 BFGS: 366 17:04:48 -500.780463 63.452956 BFGS: 367 17:04:48 -501.580883 63.121172 BFGS: 368 17:04:49 -502.386490 62.744718 BFGS: 369 17:04:49 -503.190734 62.416861 BFGS: 370 17:04:49 -504.001743 62.022112 BFGS: 371 17:04:50 -504.808021 61.695047 BFGS: 372 17:04:50 -505.625203 61.287902 BFGS: 373 17:04:50 -506.442385 60.957323 BFGS: 374 17:04:50 -507.260982 60.533502 BFGS: 375 17:04:51 -508.067065 60.226335 BFGS: 376 17:04:51 -508.887087 59.763869 BFGS: 377 17:04:51 -509.691020 59.498783 BFGS: 378 17:04:52 -510.514788 58.955209 BFGS: 379 17:04:52 -511.297645 58.878790 BFGS: 380 17:04:52 -512.240264 56.693864 BFGS: 381 17:04:53 -513.084529 55.888152 BFGS: 382 17:04:53 -513.838155 55.819686 BFGS: 383 17:04:53 -514.684655 54.579342 BFGS: 384 17:04:53 -515.502884 53.592324 BFGS: 385 17:04:54 -516.327461 52.547500 BFGS: 386 17:04:54 -517.147999 51.254761 BFGS: 387 17:04:54 -518.000356 49.240982 BFGS: 388 17:04:55 -519.041618 60.414314 BFGS: 389 17:04:55 -520.213015 59.974382 BFGS: 390 17:04:55 -521.257207 59.646773 BFGS: 391 17:04:56 -522.235931 59.301417 BFGS: 392 17:04:56 -523.187748 58.933136 BFGS: 393 17:04:56 -524.109002 58.567854 BFGS: 394 17:04:57 -525.023263 58.175736 BFGS: 395 17:04:57 -525.920873 57.773165 BFGS: 396 17:04:57 -526.810115 57.363572 BFGS: 397 17:04:57 -527.689660 56.941376 BFGS: 398 17:04:58 -528.562826 56.509444 BFGS: 399 17:04:58 -529.426841 56.072468 BFGS: 400 17:04:58 -530.287105 55.623546 BFGS: 401 17:04:59 -531.139184 55.176359 BFGS: 402 17:04:59 -531.985412 54.711410 BFGS: 403 17:04:59 -532.824821 54.257169 BFGS: 404 17:05:00 -533.657714 53.795142 BFGS: 405 17:05:00 -534.487150 53.324900 BFGS: 406 17:05:00 -535.309513 52.849622 BFGS: 407 17:05:01 -536.128997 52.370495 BFGS: 408 17:05:01 -536.939608 51.887404 BFGS: 409 17:05:01 -537.748876 51.398305 BFGS: 410 17:05:02 -538.548290 50.909469 BFGS: 411 17:05:02 -539.346422 50.412351 BFGS: 412 17:05:02 -540.135664 49.916529 BFGS: 413 17:05:03 -540.922976 49.413412 BFGS: 414 17:05:03 -541.702119 48.909309 BFGS: 415 17:05:04 -542.477121 48.403777 BFGS: 416 17:05:04 -543.247880 47.893543 BFGS: 417 17:05:04 -544.014228 47.379941 BFGS: 418 17:05:05 -544.771424 46.869046 BFGS: 419 17:05:05 -545.529786 46.347609 BFGS: 420 17:05:06 -546.277014 45.832236 BFGS: 421 17:05:06 -547.025345 45.306269 BFGS: 422 17:05:06 -547.762731 44.787236 BFGS: 423 17:05:07 -548.501819 44.255655 BFGS: 424 17:05:07 -549.228463 43.738521 BFGS: 425 17:05:08 -549.959224 43.201257 BFGS: 426 17:05:08 -550.675625 42.676070 BFGS: 427 17:05:08 -551.395871 42.136358 BFGS: 428 17:05:09 -552.105334 41.607911 BFGS: 429 17:05:09 -552.813629 41.068117 BFGS: 430 17:05:09 -553.513949 40.531897 BFGS: 431 17:05:10 -554.212451 39.990030 BFGS: 432 17:05:10 -554.903924 39.448317 BFGS: 433 17:05:10 -555.592290 38.904134 BFGS: 434 17:05:11 -556.274245 38.359511 BFGS: 435 17:05:11 -556.953202 37.812272 BFGS: 436 17:05:11 -557.625370 37.268165 BFGS: 437 17:05:12 -558.295527 36.716224 BFGS: 438 17:05:12 -558.957205 36.170813 BFGS: 439 17:05:12 -559.617670 35.617605 BFGS: 440 17:05:13 -560.269816 35.070257 BFGS: 441 17:05:13 -560.920601 34.515123 BFGS: 442 17:05:13 -561.563139 33.966064 BFGS: 443 17:05:14 -562.204225 33.409127 BFGS: 444 17:05:14 -562.837175 32.857628 BFGS: 445 17:05:14 -563.468741 32.300072 BFGS: 446 17:05:15 -564.091632 31.748802 BFGS: 447 17:05:15 -564.713600 31.187133 BFGS: 448 17:05:15 -565.325714 30.640515 BFGS: 449 17:05:16 -565.939228 30.076200 BFGS: 450 17:05:16 -566.541786 29.524785 BFGS: 451 17:05:16 -567.145989 28.958424 BFGS: 452 17:05:17 -567.738112 28.408906 BFGS: 453 17:05:17 -568.331797 27.841716 BFGS: 454 17:05:17 -568.914298 27.292421 BFGS: 455 17:05:18 -569.497840 26.727778 BFGS: 456 17:05:18 -570.071797 26.172123 BFGS: 457 17:05:18 -570.644251 25.607776 BFGS: 458 17:05:19 -571.208596 25.052477 BFGS: 459 17:05:19 -571.770475 24.489291 BFGS: 460 17:05:20 -572.325172 23.934257 BFGS: 461 17:05:20 -572.877446 23.368846 BFGS: 462 17:05:20 -573.421559 22.814124 BFGS: 463 17:05:21 -573.963512 22.250955 BFGS: 464 17:05:21 -574.497655 21.695539 BFGS: 465 17:05:21 -575.029789 21.125005 BFGS: 466 17:05:21 -575.554344 20.576650 BFGS: 467 17:05:22 -576.075303 20.017214 BFGS: 468 17:05:22 -576.590136 19.461448 BFGS: 469 17:05:22 -577.100789 18.902632 BFGS: 470 17:05:22 -577.605592 18.344902 BFGS: 471 17:05:22 -578.105041 17.793834 BFGS: 472 17:05:22 -578.600665 17.236431 BFGS: 473 17:05:23 -579.090143 16.683804 BFGS: 474 17:05:23 -579.575482 16.127871 BFGS: 475 17:05:23 -580.054895 15.576358 BFGS: 476 17:05:23 -580.530005 15.022320 BFGS: 477 17:05:23 -580.999370 14.472270 BFGS: 478 17:05:23 -581.464325 13.920294 BFGS: 479 17:05:23 -581.923681 13.372013 BFGS: 480 17:05:23 -582.378558 12.822300 BFGS: 481 17:05:23 -582.827961 12.276100 BFGS: 482 17:05:23 -583.272847 11.728895 BFGS: 483 17:05:23 -583.712367 11.185113 BFGS: 484 17:05:24 -584.147468 10.638606 BFGS: 485 17:05:24 -584.577258 10.101746 BFGS: 486 17:05:24 -585.003979 9.552174 BFGS: 487 17:05:24 -585.423357 9.234888 BFGS: 488 17:05:24 -585.840631 8.957252 BFGS: 489 17:05:24 -586.250580 8.681743 BFGS: 490 17:05:24 -586.657791 8.410810 BFGS: 491 17:05:24 -587.058259 8.133682 BFGS: 492 17:05:24 -587.456628 7.853447 BFGS: 493 17:05:24 -587.848210 7.819501 BFGS: 494 17:05:24 -588.236879 7.994290 BFGS: 495 17:05:24 -588.619139 8.177442 BFGS: 496 17:05:25 -588.998196 8.344756 BFGS: 497 17:05:25 -589.371222 8.518208 BFGS: 498 17:05:25 -589.740711 8.678082 BFGS: 499 17:05:25 -590.104365 8.841928 BFGS: 500 17:05:25 -590.464270 8.993516 BFGS: 501 17:05:25 -590.818633 9.145971 BFGS: 502 17:05:25 -591.168663 9.298053 BFGS: 503 17:05:25 -591.512767 9.447437 BFGS: 504 17:05:25 -591.854455 9.576746 BFGS: 505 17:05:25 -592.188564 9.717287 BFGS: 506 17:05:25 -592.519552 9.836493 BFGS: 507 17:05:26 -592.843556 9.965039 BFGS: 508 17:05:26 -593.163702 10.075801 BFGS: 509 17:05:26 -593.477018 10.192355 BFGS: 510 17:05:26 -593.785788 10.293896 BFGS: 511 17:05:26 -594.087800 10.400105 BFGS: 512 17:05:26 -594.384550 10.589259 BFGS: 513 17:05:26 -594.674517 10.869121 BFGS: 514 17:05:26 -594.958321 11.165387 BFGS: 515 17:05:26 -595.234983 11.455762 BFGS: 516 17:05:26 -595.504803 11.753563 BFGS: 517 17:05:26 -595.767894 12.078197 BFGS: 518 17:05:26 -596.022064 12.367668 BFGS: 519 17:05:27 -596.269163 12.709747 BFGS: 520 17:05:27 -596.506474 12.992696 BFGS: 521 17:05:27 -596.736700 13.351385 BFGS: 522 17:05:27 -596.955826 13.655386 BFGS: 523 17:05:27 -597.166335 14.018031 BFGS: 524 17:05:27 -597.365994 14.361334 BFGS: 525 17:05:27 -597.554643 14.715798 BFGS: 526 17:05:27 -597.731509 15.063502 BFGS: 527 17:05:27 -597.896783 15.438914 BFGS: 528 17:05:27 -598.049159 15.795302 BFGS: 529 17:05:27 -598.189549 16.189751 BFGS: 530 17:05:27 -598.316597 16.552137 BFGS: 531 17:05:28 -598.432033 16.984483 BFGS: 532 17:05:28 -598.536422 17.358677 BFGS: 533 17:05:28 -598.637125 17.841014 BFGS: 534 17:05:28 -598.748975 18.229994 BFGS: 535 17:05:28 -598.902559 18.698508 BFGS: 536 17:05:28 -599.200973 18.745936 BFGS: 537 17:05:28 -599.537037 18.599869 BFGS: 538 17:05:28 -599.803386 18.274196 BFGS: 539 17:05:28 -600.055305 17.988004 BFGS: 540 17:05:28 -600.308474 17.682944 BFGS: 541 17:05:29 -600.564931 17.408716 BFGS: 542 17:05:29 -600.827283 17.141653 BFGS: 543 17:05:29 -601.094908 16.900251 BFGS: 544 17:05:29 -601.368114 16.676718 BFGS: 545 17:05:29 -601.646225 16.482322 BFGS: 546 17:05:29 -601.929576 16.294803 BFGS: 547 17:05:29 -602.216736 16.131317 BFGS: 548 17:05:29 -602.507751 15.989820 BFGS: 549 17:05:29 -602.802688 15.854243 BFGS: 550 17:05:29 -603.099729 15.731192 BFGS: 551 17:05:29 -603.399567 15.627809 BFGS: 552 17:05:30 -603.702707 15.532956 BFGS: 553 17:05:30 -604.008868 15.445991 BFGS: 554 17:05:30 -604.318378 15.377614 BFGS: 555 17:05:30 -604.632670 15.296604 BFGS: 556 17:05:30 -604.951598 15.220649 BFGS: 557 17:05:30 -605.275866 15.151670 BFGS: 558 17:05:30 -605.611936 15.046541 BFGS: 559 17:05:30 -605.961020 14.947321 BFGS: 560 17:05:30 -606.328180 14.793263 BFGS: 561 17:05:30 -606.721174 14.584983 BFGS: 562 17:05:30 -607.153932 14.262444 BFGS: 563 17:05:31 -607.640172 14.050183 BFGS: 564 17:05:31 -608.220063 14.582081 BFGS: 565 17:05:31 -608.959070 15.161332 BFGS: 566 17:05:31 -609.825419 15.669576 BFGS: 567 17:05:31 -610.916455 16.023002 BFGS: 568 17:05:31 -612.036403 15.961756 BFGS: 569 17:05:31 -612.723190 15.744266 BFGS: 570 17:05:31 -613.320297 15.464517 BFGS: 571 17:05:31 -613.867331 15.155984 BFGS: 572 17:05:31 -614.373391 15.141320 BFGS: 573 17:05:31 -614.842323 15.439056 BFGS: 574 17:05:32 -615.270188 15.708090 BFGS: 575 17:05:32 -615.657340 15.948647 BFGS: 576 17:05:32 -615.998271 16.163907 BFGS: 577 17:05:32 -616.293931 16.338305 BFGS: 578 17:05:32 -616.540084 16.490539 BFGS: 579 17:05:32 -616.733038 16.611168 BFGS: 580 17:05:32 -616.866630 16.657665 BFGS: 581 17:05:32 -616.934848 16.615718 BFGS: 582 17:05:32 -616.981143 16.480100 BFGS: 583 17:05:32 -617.163762 15.767578 BFGS: 584 17:05:33 -617.410547 14.775723 BFGS: 585 17:05:33 -617.637824 14.044406 BFGS: 586 17:05:33 -617.904401 13.431961 BFGS: 587 17:05:33 -618.231069 12.893465 BFGS: 588 17:05:33 -618.635376 12.409485 BFGS: 589 17:05:33 -619.133255 11.966478 BFGS: 590 17:05:33 -619.741632 11.555748 BFGS: 591 17:05:33 -620.474371 11.171874 BFGS: 592 17:05:33 -621.352599 10.800445 BFGS: 593 17:05:33 -622.401898 10.719483 BFGS: 594 17:05:33 -623.644894 11.149845 BFGS: 595 17:05:34 -625.131014 11.606756 BFGS: 596 17:05:34 -626.903765 11.973965 BFGS: 597 17:05:34 -629.167599 12.337007 BFGS: 598 17:05:34 -630.956325 12.184817 BFGS: 599 17:05:34 -632.172938 11.995161 BFGS: 600 17:05:34 -632.847531 11.095304 BFGS: 601 17:05:34 -633.291193 10.621265 BFGS: 602 17:05:34 -633.662181 9.614607 BFGS: 603 17:05:34 -633.930351 9.283667 BFGS: 604 17:05:34 -634.143076 8.453690 BFGS: 605 17:05:34 -634.280182 7.968455 BFGS: 606 17:05:35 -634.359751 7.365618 BFGS: 607 17:05:35 -634.387760 7.033111 BFGS: 608 17:05:35 -634.405512 6.858606 BFGS: 609 17:05:35 -634.491999 6.321865 BFGS: 610 17:05:35 -634.656997 6.294131 BFGS: 611 17:05:35 -635.022621 5.841380 BFGS: 612 17:05:35 -635.596316 5.620691 BFGS: 613 17:05:35 -635.935339 5.306677 BFGS: 614 17:05:35 -636.173833 4.595695 BFGS: 615 17:05:35 -636.363337 3.668141 BFGS: 616 17:05:35 -636.506897 2.621470 BFGS: 617 17:05:36 -636.599726 1.500216 BFGS: 618 17:05:36 -636.640169 0.376386 BFGS: 619 17:05:36 -636.641853 0.221629 BFGS: 620 17:05:36 -636.642272 0.110206 BFGS: 621 17:05:36 -636.642401 0.018225 BFGS: 622 17:05:36 -636.642413 0.009858 BFGS: 623 17:05:36 -636.642416 0.003905 BFGS: 624 17:05:36 -636.642417 0.001230 BFGS: 625 17:05:36 -636.642417 0.000183 BFGS: 626 17:05:36 -636.642417 0.000049 BFGS: 627 17:05:36 -636.642417 0.000015 BFGS: 628 17:05:37 -636.642417 0.000002 BFGS: 629 17:05:37 -636.642417 0.000000 BFGS: 630 17:05:37 -636.642417 0.000000 BFGS: 631 17:05:37 -636.642417 0.000000 BFGS: 632 17:05:37 -636.642417 0.000000 Minimization converged after 632 steps. Maximum force component: 6.7619365438770925e-09 eV/Angstrom Maximum stress component: 6.925058408416071e-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 = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 1.72624423e-51 0.00000000e+00] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [5.00000000e-01 1.72624423e-51 5.00000000e-01] [1.77214517e-32 5.00000000e-01 2.50000000e-01] [5.00000000e-01 5.00000000e-01 2.50000000e-01] [0.00000000e+00 5.00000000e-01 7.50000000e-01] [5.00000000e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 1.75818369e-34 7.50000000e-01] [7.50000000e-01 0.00000000e+00 7.50000000e-01] [7.50000000e-01 0.00000000e+00 2.50000000e-01] [2.50000000e-01 2.29985422e-35 2.50000000e-01] [2.50000000e-01 5.00000000e-01 9.44422318e-12] [7.50000000e-01 5.00000000e-01 5.00000000e-01] [7.50000000e-01 5.00000000e-01 1.00000000e+00] [2.50000000e-01 5.00000000e-01 5.00000000e-01] [8.75000000e-01 7.50000000e-01 1.08276904e-12] [6.25000000e-01 2.50000000e-01 1.08279965e-12] [1.25000000e-01 7.50000000e-01 5.00000000e-01] [3.75000000e-01 2.50000000e-01 5.00000000e-01] [1.25000000e-01 2.50000000e-01 1.00000000e+00] [3.75000000e-01 7.50000000e-01 1.00000000e+00] [8.75000000e-01 2.50000000e-01 5.00000000e-01] [6.25000000e-01 7.50000000e-01 5.00000000e-01]] cellpar = Cell([[4.098889895257293, -6.473590484430694e-35, 0.0], [-2.2597701469888957e-34, 6.193248116649988, 0.0], [0.0, 0.0, 3.4457205795088064]]) 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] [ 1.92770126e-43 -5.28316220e-09 -1.08727770e-29] [-2.58676319e-29 5.28316220e-09 -5.43638851e-30] [-5.17352639e-29 5.28316220e-09 5.43638851e-30] [ 5.17352639e-29 -5.28316220e-09 1.63091655e-29] [-2.26341780e-29 3.57473371e-64 -2.64654784e-09] [ 0.00000000e+00 0.00000000e+00 2.64654784e-09] [ 0.00000000e+00 0.00000000e+00 2.64654784e-09] [ 1.29338160e-29 -2.04270498e-64 -2.64654784e-09] [-1.03470528e-28 1.63416398e-63 -6.76193654e-09] [-1.03470528e-28 1.63416398e-63 6.76193654e-09] [ 1.03470528e-28 3.41992792e-29 6.76193654e-09] [ 5.17352639e-29 -8.17081992e-64 -6.76193654e-09] [ 4.76290718e-10 -3.21814372e-09 -3.66414191e-09] [-4.76290718e-10 3.21814372e-09 -3.66414191e-09] [-4.76290718e-10 -3.21814372e-09 3.66414191e-09] [ 4.76290718e-10 3.21814372e-09 3.66414191e-09] [-4.76290718e-10 3.21814372e-09 3.66414191e-09] [ 4.76290718e-10 -3.21814372e-09 3.66414191e-09] [ 4.76290718e-10 3.21814372e-09 -3.66414191e-09] [-4.76290718e-10 -3.21814372e-09 -3.66414191e-09]] stress = [6.92505841e-10 2.61217709e-10 2.54780037e-10 0.00000000e+00 0.00000000e+00 1.24301306e-31] energy per atom = -26.52676736810707 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_oP24_54_acde_f, while relaxed is A2B_oC12_66_ad_e. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.