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 13:35:09 -138.078217 34.879163 BFGS: 1 13:35:09 -150.480813 17.798118 BFGS: 2 13:35:09 -159.774982 16.727363 BFGS: 3 13:35:10 -166.018988 14.127015 BFGS: 4 13:35:10 -172.032286 11.007872 BFGS: 5 13:35:10 -175.689789 8.296310 BFGS: 6 13:35:10 -178.458710 6.204847 BFGS: 7 13:35:10 -180.348632 4.685268 BFGS: 8 13:35:10 -181.811887 4.112385 BFGS: 9 13:35:10 -183.025998 4.690369 BFGS: 10 13:35:10 -184.118576 5.173081 BFGS: 11 13:35:10 -185.127412 5.582331 BFGS: 12 13:35:10 -186.090010 5.941994 BFGS: 13 13:35:10 -187.021837 6.263395 BFGS: 14 13:35:10 -187.933485 6.555089 BFGS: 15 13:35:10 -188.831025 6.822670 BFGS: 16 13:35:10 -189.718784 7.083454 BFGS: 17 13:35:10 -190.599854 7.335079 BFGS: 18 13:35:10 -191.474439 7.587472 BFGS: 19 13:35:10 -192.344905 7.827472 BFGS: 20 13:35:10 -193.213266 8.054761 BFGS: 21 13:35:10 -194.080349 8.269569 BFGS: 22 13:35:10 -194.945789 8.474476 BFGS: 23 13:35:10 -195.810291 8.672219 BFGS: 24 13:35:10 -196.673432 8.859425 BFGS: 25 13:35:10 -197.528239 9.038562 BFGS: 26 13:35:10 -198.356123 9.194863 BFGS: 27 13:35:10 -199.132781 9.514791 BFGS: 28 13:35:11 -199.876615 9.849529 BFGS: 29 13:35:11 -200.629199 10.138319 BFGS: 30 13:35:11 -201.330374 10.420273 BFGS: 31 13:35:11 -202.023964 10.667152 BFGS: 32 13:35:11 -202.686514 10.883993 BFGS: 33 13:35:11 -203.334567 11.079724 BFGS: 34 13:35:11 -203.962474 11.251541 BFGS: 35 13:35:11 -204.574140 11.402821 BFGS: 36 13:35:11 -205.172125 11.538581 BFGS: 37 13:35:11 -205.756257 11.661389 BFGS: 38 13:35:11 -206.326550 11.774039 BFGS: 39 13:35:11 -206.884855 11.883336 BFGS: 40 13:35:11 -207.427169 11.974129 BFGS: 41 13:35:11 -207.961065 12.054979 BFGS: 42 13:35:11 -208.485016 12.126973 BFGS: 43 13:35:11 -208.997497 12.192213 BFGS: 44 13:35:11 -209.495450 12.251539 BFGS: 45 13:35:11 -209.974072 12.297491 BFGS: 46 13:35:11 -210.426907 12.329958 BFGS: 47 13:35:11 -210.862909 12.352425 BFGS: 48 13:35:11 -211.275401 12.365363 BFGS: 49 13:35:11 -211.996373 12.462363 BFGS: 50 13:35:11 -212.643242 12.538896 BFGS: 51 13:35:11 -213.278147 12.610984 BFGS: 52 13:35:11 -213.895947 12.677337 BFGS: 53 13:35:11 -214.535813 12.748584 BFGS: 54 13:35:12 -215.204853 12.825633 BFGS: 55 13:35:12 -215.923407 12.914197 BFGS: 56 13:35:12 -216.728254 13.024873 BFGS: 57 13:35:12 -217.592240 13.162779 BFGS: 58 13:35:12 -218.343267 13.299796 BFGS: 59 13:35:12 -219.026487 13.439272 BFGS: 60 13:35:12 -219.680460 13.580715 BFGS: 61 13:35:12 -220.324931 13.721886 BFGS: 62 13:35:12 -220.968862 13.862755 BFGS: 63 13:35:12 -221.614131 14.011190 BFGS: 64 13:35:12 -222.269753 14.153358 BFGS: 65 13:35:12 -222.939409 14.304597 BFGS: 66 13:35:12 -223.637353 14.449411 BFGS: 67 13:35:12 -224.369611 14.603696 BFGS: 68 13:35:12 -225.144496 14.750195 BFGS: 69 13:35:12 -225.970814 14.898145 BFGS: 70 13:35:12 -226.857521 15.047444 BFGS: 71 13:35:13 -227.814601 15.204837 BFGS: 72 13:35:13 -228.853100 15.360682 BFGS: 73 13:35:13 -229.985272 15.516485 BFGS: 74 13:35:13 -231.192945 15.671335 BFGS: 75 13:35:13 -232.347820 15.813926 BFGS: 76 13:35:13 -233.455449 15.931077 BFGS: 77 13:35:13 -234.516407 16.037273 BFGS: 78 13:35:13 -235.535545 16.130272 BFGS: 79 13:35:13 -236.516146 16.208925 BFGS: 80 13:35:13 -237.462523 16.290941 BFGS: 81 13:35:13 -238.382596 16.351801 BFGS: 82 13:35:13 -239.274140 16.404639 BFGS: 83 13:35:13 -240.141477 16.450539 BFGS: 84 13:35:13 -240.990088 16.490297 BFGS: 85 13:35:13 -241.827116 16.526326 BFGS: 86 13:35:13 -242.662396 16.559975 BFGS: 87 13:35:13 -243.509843 16.593530 BFGS: 88 13:35:13 -244.388434 16.629796 BFGS: 89 13:35:13 -245.323384 16.672847 BFGS: 90 13:35:13 -246.345755 16.724638 BFGS: 91 13:35:13 -247.496129 16.792006 BFGS: 92 13:35:14 -248.823885 16.891051 BFGS: 93 13:35:14 -250.385929 17.004814 BFGS: 94 13:35:14 -252.221706 17.142839 BFGS: 95 13:35:14 -254.179664 17.280643 BFGS: 96 13:35:14 -256.259445 17.417915 BFGS: 97 13:35:14 -258.456357 17.547728 BFGS: 98 13:35:14 -260.762873 17.664636 BFGS: 99 13:35:14 -263.175720 17.755894 BFGS: 100 13:35:14 -265.686600 17.817425 BFGS: 101 13:35:14 -268.303320 17.837312 BFGS: 102 13:35:14 -271.065463 17.814743 BFGS: 103 13:35:14 -274.094121 17.708692 BFGS: 104 13:35:14 -276.387894 17.575785 BFGS: 105 13:35:14 -278.301151 17.416652 BFGS: 106 13:35:14 -279.968190 17.236208 BFGS: 107 13:35:14 -281.428653 17.039585 BFGS: 108 13:35:14 -282.747686 16.836943 BFGS: 109 13:35:14 -283.688274 16.640245 BFGS: 110 13:35:14 -284.634007 16.439383 BFGS: 111 13:35:15 -285.535497 16.241784 BFGS: 112 13:35:15 -286.438848 16.030379 BFGS: 113 13:35:15 -287.361388 15.811863 BFGS: 114 13:35:15 -288.293191 15.587025 BFGS: 115 13:35:15 -289.240123 15.354763 BFGS: 116 13:35:15 -290.188638 15.116373 BFGS: 117 13:35:15 -291.135668 14.871886 BFGS: 118 13:35:15 -292.082654 14.622809 BFGS: 119 13:35:15 -293.013556 14.367905 BFGS: 120 13:35:15 -293.959283 14.362220 BFGS: 121 13:35:15 -294.903144 14.885463 BFGS: 122 13:35:15 -295.848844 15.420886 BFGS: 123 13:35:15 -296.794812 15.973782 BFGS: 124 13:35:15 -297.738725 16.541075 BFGS: 125 13:35:15 -298.680308 17.122711 BFGS: 126 13:35:16 -299.608717 17.720344 BFGS: 127 13:35:16 -300.515866 18.324350 BFGS: 128 13:35:16 -301.450985 18.922343 BFGS: 129 13:35:16 -302.393872 19.574371 BFGS: 130 13:35:16 -303.301893 20.224735 BFGS: 131 13:35:16 -304.220996 20.866062 BFGS: 132 13:35:16 -305.074246 21.544896 BFGS: 133 13:35:16 -306.037051 22.149178 BFGS: 134 13:35:16 -307.018543 22.869727 BFGS: 135 13:35:16 -307.971336 23.598130 BFGS: 136 13:35:16 -308.884571 24.336257 BFGS: 137 13:35:16 -310.327199 25.170683 BFGS: 138 13:35:16 -311.347345 25.957934 BFGS: 139 13:35:16 -312.473967 26.823682 BFGS: 140 13:35:17 -313.622006 27.716038 BFGS: 141 13:35:17 -314.762540 28.625640 BFGS: 142 13:35:17 -315.940356 29.564022 BFGS: 143 13:35:17 -317.110487 30.506837 BFGS: 144 13:35:17 -318.295682 31.464659 BFGS: 145 13:35:17 -319.442570 32.404731 BFGS: 146 13:35:17 -320.486635 33.300351 BFGS: 147 13:35:17 -321.602044 34.222719 BFGS: 148 13:35:17 -322.705521 35.120815 BFGS: 149 13:35:17 -323.816525 36.030139 BFGS: 150 13:35:17 -324.911721 36.910549 BFGS: 151 13:35:17 -325.992229 37.782710 BFGS: 152 13:35:17 -327.088489 38.626297 BFGS: 153 13:35:17 -328.185027 39.465571 BFGS: 154 13:35:18 -329.292209 40.275539 BFGS: 155 13:35:18 -330.383337 41.071713 BFGS: 156 13:35:18 -331.541474 41.833530 BFGS: 157 13:35:18 -332.679446 42.580370 BFGS: 158 13:35:18 -333.855350 43.278035 BFGS: 159 13:35:18 -334.991456 43.939984 BFGS: 160 13:35:18 -336.247012 44.542857 BFGS: 161 13:35:18 -337.412900 45.102875 BFGS: 162 13:35:18 -338.708652 45.580841 BFGS: 163 13:35:18 -339.907289 46.003636 BFGS: 164 13:35:18 -341.227029 46.330073 BFGS: 165 13:35:18 -342.523303 46.554776 BFGS: 166 13:35:18 -343.968636 46.669185 BFGS: 167 13:35:19 -345.282008 46.692144 BFGS: 168 13:35:19 -346.550146 46.551845 BFGS: 169 13:35:19 -347.729025 46.464792 BFGS: 170 13:35:19 -348.651387 46.127688 BFGS: 171 13:35:19 -349.746495 46.038091 BFGS: 172 13:35:19 -350.667003 45.668347 BFGS: 173 13:35:19 -351.704243 45.415012 BFGS: 174 13:35:19 -352.632737 45.047064 BFGS: 175 13:35:19 -353.578573 45.306776 BFGS: 176 13:35:19 -354.494324 45.808594 BFGS: 177 13:35:19 -355.414540 46.211578 BFGS: 178 13:35:19 -356.316714 46.643427 BFGS: 179 13:35:19 -357.217955 46.981676 BFGS: 180 13:35:19 -358.112163 47.368959 BFGS: 181 13:35:19 -359.016888 47.674582 BFGS: 182 13:35:19 -359.916681 48.020399 BFGS: 183 13:35:19 -360.821825 48.312268 BFGS: 184 13:35:19 -361.724149 48.638302 BFGS: 185 13:35:19 -362.630672 48.926392 BFGS: 186 13:35:19 -363.541732 49.230220 BFGS: 187 13:35:19 -364.452212 49.529094 BFGS: 188 13:35:19 -365.364424 49.835108 BFGS: 189 13:35:20 -366.281528 50.138372 BFGS: 190 13:35:20 -367.192070 50.442807 BFGS: 191 13:35:20 -368.106825 50.750077 BFGS: 192 13:35:20 -369.019424 51.054629 BFGS: 193 13:35:20 -369.935304 51.361430 BFGS: 194 13:35:20 -370.849494 51.666363 BFGS: 195 13:35:20 -371.765092 51.972432 BFGS: 196 13:35:20 -372.680092 52.276657 BFGS: 197 13:35:20 -373.595786 52.575333 BFGS: 198 13:35:20 -374.507655 52.879843 BFGS: 199 13:35:20 -375.431304 53.180602 BFGS: 200 13:35:20 -376.341093 53.477499 BFGS: 201 13:35:20 -377.261383 53.778661 BFGS: 202 13:35:20 -378.175111 54.071745 BFGS: 203 13:35:20 -379.092490 54.366828 BFGS: 204 13:35:20 -380.007487 54.654989 BFGS: 205 13:35:20 -380.917572 54.940558 BFGS: 206 13:35:20 -381.834285 55.227284 BFGS: 207 13:35:20 -382.757416 55.509256 BFGS: 208 13:35:20 -383.668392 55.787596 BFGS: 209 13:35:20 -384.584277 56.061167 BFGS: 210 13:35:20 -385.494147 56.327570 BFGS: 211 13:35:20 -386.406053 56.592257 BFGS: 212 13:35:21 -387.316541 56.846098 BFGS: 213 13:35:21 -388.226226 57.094894 BFGS: 214 13:35:21 -389.132489 57.332047 BFGS: 215 13:35:21 -390.039965 57.565610 BFGS: 216 13:35:21 -390.944596 57.787555 BFGS: 217 13:35:21 -391.848234 58.001668 BFGS: 218 13:35:21 -392.754725 58.202956 BFGS: 219 13:35:21 -393.648128 58.395977 BFGS: 220 13:35:21 -394.548185 58.580548 BFGS: 221 13:35:21 -395.441614 58.748396 BFGS: 222 13:35:21 -396.332472 58.906122 BFGS: 223 13:35:21 -397.224039 59.049072 BFGS: 224 13:35:21 -398.110893 59.177178 BFGS: 225 13:35:21 -398.996365 59.290517 BFGS: 226 13:35:21 -399.878480 59.382135 BFGS: 227 13:35:21 -400.755098 59.465993 BFGS: 228 13:35:22 -401.632455 59.528496 BFGS: 229 13:35:22 -402.505578 59.572665 BFGS: 230 13:35:22 -403.374394 59.598503 BFGS: 231 13:35:22 -404.243729 59.603814 BFGS: 232 13:35:22 -405.105805 59.586051 BFGS: 233 13:35:22 -405.972321 59.551136 BFGS: 234 13:35:22 -406.836433 59.483741 BFGS: 235 13:35:22 -407.700501 59.399267 BFGS: 236 13:35:22 -408.551832 59.285747 BFGS: 237 13:35:22 -409.413730 59.154562 BFGS: 238 13:35:22 -410.270346 58.995598 BFGS: 239 13:35:22 -411.127798 58.806158 BFGS: 240 13:35:22 -411.986310 58.593529 BFGS: 241 13:35:23 -412.840371 58.351874 BFGS: 242 13:35:23 -413.699588 58.085630 BFGS: 243 13:35:23 -414.557694 57.791364 BFGS: 244 13:35:23 -415.415781 57.475482 BFGS: 245 13:35:23 -416.281960 57.134219 BFGS: 246 13:35:23 -417.148834 56.772154 BFGS: 247 13:35:23 -418.021120 56.390851 BFGS: 248 13:35:23 -418.891954 55.993545 BFGS: 249 13:35:23 -419.750425 55.586130 BFGS: 250 13:35:23 -420.605180 55.174797 BFGS: 251 13:35:23 -421.447800 54.765626 BFGS: 252 13:35:23 -422.288970 54.351240 BFGS: 253 13:35:23 -423.128392 53.939117 BFGS: 254 13:35:23 -423.971449 53.521018 BFGS: 255 13:35:23 -424.709021 53.219304 BFGS: 256 13:35:23 -425.531858 52.817185 BFGS: 257 13:35:23 -426.356536 52.629583 BFGS: 258 13:35:23 -427.182105 52.813762 BFGS: 259 13:35:23 -428.009534 52.985939 BFGS: 260 13:35:24 -428.834785 53.155071 BFGS: 261 13:35:24 -429.665368 53.320533 BFGS: 262 13:35:24 -430.502056 53.488946 BFGS: 263 13:35:24 -431.333898 53.671200 BFGS: 264 13:35:24 -432.170480 53.858829 BFGS: 265 13:35:24 -433.009210 54.052340 BFGS: 266 13:35:24 -433.847846 54.257004 BFGS: 267 13:35:24 -434.688999 54.470147 BFGS: 268 13:35:24 -435.529323 54.688574 BFGS: 269 13:35:24 -436.366357 54.921598 BFGS: 270 13:35:24 -437.203017 55.162516 BFGS: 271 13:35:24 -438.034908 55.417224 BFGS: 272 13:35:25 -438.869840 55.680072 BFGS: 273 13:35:25 -439.701646 55.950675 BFGS: 274 13:35:25 -440.527857 56.230108 BFGS: 275 13:35:25 -441.348548 56.518425 BFGS: 276 13:35:25 -442.160560 56.817758 BFGS: 277 13:35:25 -442.966420 57.123717 BFGS: 278 13:35:25 -443.767729 57.438401 BFGS: 279 13:35:25 -444.559766 57.762468 BFGS: 280 13:35:25 -445.343681 58.093898 BFGS: 281 13:35:25 -446.117050 58.430705 BFGS: 282 13:35:25 -446.884249 58.778241 BFGS: 283 13:35:25 -447.643378 59.130859 BFGS: 284 13:35:25 -448.393479 59.488790 BFGS: 285 13:35:25 -449.137054 59.851916 BFGS: 286 13:35:25 -449.871760 60.216847 BFGS: 287 13:35:25 -450.599003 60.585363 BFGS: 288 13:35:25 -451.310989 60.960131 BFGS: 289 13:35:25 -452.022209 61.344825 BFGS: 290 13:35:25 -452.718824 61.738757 BFGS: 291 13:35:25 -453.413081 62.132103 BFGS: 292 13:35:25 -454.098155 62.524294 BFGS: 293 13:35:25 -454.774849 62.918202 BFGS: 294 13:35:26 -455.440561 63.306930 BFGS: 295 13:35:26 -456.101711 63.695330 BFGS: 296 13:35:26 -456.754973 64.083211 BFGS: 297 13:35:26 -457.398387 64.472359 BFGS: 298 13:35:26 -458.038778 64.855971 BFGS: 299 13:35:26 -458.670786 65.237442 BFGS: 300 13:35:26 -459.296572 65.616778 BFGS: 301 13:35:26 -459.912330 65.984648 BFGS: 302 13:35:26 -460.524189 66.352222 BFGS: 303 13:35:26 -461.131859 66.713108 BFGS: 304 13:35:26 -461.733983 67.068114 BFGS: 305 13:35:26 -462.330312 67.414440 BFGS: 306 13:35:26 -462.922485 67.748964 BFGS: 307 13:35:26 -463.506710 68.086202 BFGS: 308 13:35:26 -464.084303 68.406836 BFGS: 309 13:35:26 -464.655684 68.720515 BFGS: 310 13:35:26 -465.226232 69.021224 BFGS: 311 13:35:26 -465.792012 69.315048 BFGS: 312 13:35:26 -466.349117 69.607407 BFGS: 313 13:35:26 -466.900355 69.882939 BFGS: 314 13:35:27 -467.443384 70.154499 BFGS: 315 13:35:27 -467.985292 70.414393 BFGS: 316 13:35:27 -468.517521 70.670090 BFGS: 317 13:35:27 -469.046954 70.905808 BFGS: 318 13:35:27 -469.567027 71.146876 BFGS: 319 13:35:27 -470.081525 71.371621 BFGS: 320 13:35:27 -470.588403 71.598483 BFGS: 321 13:35:27 -471.085844 71.809246 BFGS: 322 13:35:27 -471.639457 71.882256 BFGS: 323 13:35:27 -472.185293 71.970024 BFGS: 324 13:35:27 -472.728062 72.032499 BFGS: 325 13:35:27 -473.266576 72.093781 BFGS: 326 13:35:27 -473.812218 72.125201 BFGS: 327 13:35:27 -474.356707 72.138055 BFGS: 328 13:35:27 -474.896591 72.142008 BFGS: 329 13:35:27 -475.447609 72.113337 BFGS: 330 13:35:27 -475.992489 72.091814 BFGS: 331 13:35:27 -476.550707 72.030591 BFGS: 332 13:35:27 -477.105196 71.976260 BFGS: 333 13:35:28 -477.694148 71.861318 BFGS: 334 13:35:28 -478.255196 71.799777 BFGS: 335 13:35:28 -478.841484 71.661400 BFGS: 336 13:35:28 -479.427674 71.549566 BFGS: 337 13:35:28 -480.027977 71.398845 BFGS: 338 13:35:28 -480.622042 71.272964 BFGS: 339 13:35:28 -481.229084 71.103247 BFGS: 340 13:35:28 -481.841236 70.944479 BFGS: 341 13:35:28 -482.468665 70.745152 BFGS: 342 13:35:28 -483.098395 70.570190 BFGS: 343 13:35:28 -483.747763 70.338043 BFGS: 344 13:35:28 -484.390321 70.158683 BFGS: 345 13:35:28 -485.055076 69.898638 BFGS: 346 13:35:28 -485.720932 69.692893 BFGS: 347 13:35:28 -486.405374 69.415344 BFGS: 348 13:35:28 -487.084454 69.201788 BFGS: 349 13:35:28 -487.796605 68.894186 BFGS: 350 13:35:28 -488.485914 68.698098 BFGS: 351 13:35:29 -489.202000 68.361540 BFGS: 352 13:35:29 -489.908689 68.158051 BFGS: 353 13:35:29 -490.639072 67.794927 BFGS: 354 13:35:29 -491.359428 67.593189 BFGS: 355 13:35:29 -492.105623 67.191980 BFGS: 356 13:35:29 -492.842564 67.012835 BFGS: 357 13:35:29 -493.606192 66.552700 BFGS: 358 13:35:29 -494.345108 66.464626 BFGS: 359 13:35:29 -495.147661 65.695253 BFGS: 360 13:35:29 -495.994946 62.435797 BFGS: 361 13:35:29 -496.827753 62.591742 BFGS: 362 13:35:29 -497.844754 64.115321 BFGS: 363 13:35:29 -498.613456 63.304174 BFGS: 364 13:35:29 -499.442977 64.526953 BFGS: 365 13:35:29 -500.255200 64.763941 BFGS: 366 13:35:29 -501.078529 67.179210 BFGS: 367 13:35:29 -501.953522 65.979630 BFGS: 368 13:35:29 -502.817846 64.889579 BFGS: 369 13:35:29 -503.687934 63.739098 BFGS: 370 13:35:30 -504.564326 62.446101 BFGS: 371 13:35:30 -505.454508 60.789905 BFGS: 372 13:35:30 -506.384671 58.207584 BFGS: 373 13:35:30 -507.175154 53.168766 BFGS: 374 13:35:30 -508.229909 58.175488 BFGS: 375 13:35:30 -509.228539 59.734315 BFGS: 376 13:35:30 -510.198242 60.539549 BFGS: 377 13:35:30 -511.154924 61.022873 BFGS: 378 13:35:30 -512.106659 61.310391 BFGS: 379 13:35:30 -513.050425 61.486517 BFGS: 380 13:35:30 -513.989024 61.567315 BFGS: 381 13:35:30 -514.922375 61.589963 BFGS: 382 13:35:30 -515.851394 61.559338 BFGS: 383 13:35:30 -516.775610 61.488227 BFGS: 384 13:35:30 -517.695234 61.383161 BFGS: 385 13:35:30 -518.609103 61.254177 BFGS: 386 13:35:30 -519.519486 61.099766 BFGS: 387 13:35:30 -520.427500 60.909695 BFGS: 388 13:35:30 -521.327904 60.717215 BFGS: 389 13:35:31 -522.223040 60.510191 BFGS: 390 13:35:31 -523.114372 60.285549 BFGS: 391 13:35:31 -524.000799 60.053610 BFGS: 392 13:35:31 -524.879764 59.821847 BFGS: 393 13:35:31 -525.753497 59.579287 BFGS: 394 13:35:31 -526.622055 59.325778 BFGS: 395 13:35:31 -527.486533 59.059577 BFGS: 396 13:35:31 -528.343845 58.791105 BFGS: 397 13:35:31 -529.195840 58.515654 BFGS: 398 13:35:31 -530.040981 58.237466 BFGS: 399 13:35:31 -530.885386 57.942686 BFGS: 400 13:35:31 -531.725835 57.627002 BFGS: 401 13:35:31 -532.556103 57.334232 BFGS: 402 13:35:31 -533.380998 57.034892 BFGS: 403 13:35:31 -534.200178 56.728931 BFGS: 404 13:35:31 -535.015632 56.404189 BFGS: 405 13:35:31 -535.823342 56.086513 BFGS: 406 13:35:31 -536.625553 55.770855 BFGS: 407 13:35:31 -537.423343 55.441570 BFGS: 408 13:35:32 -538.215581 55.109672 BFGS: 409 13:35:32 -539.002821 54.767822 BFGS: 410 13:35:32 -539.783989 54.425402 BFGS: 411 13:35:32 -540.561345 54.069486 BFGS: 412 13:35:32 -541.331995 53.716453 BFGS: 413 13:35:32 -542.096855 53.362717 BFGS: 414 13:35:32 -542.856117 53.003875 BFGS: 415 13:35:32 -543.610130 52.640119 BFGS: 416 13:35:32 -544.358599 52.271752 BFGS: 417 13:35:32 -545.101831 51.897013 BFGS: 418 13:35:32 -545.840733 51.517550 BFGS: 419 13:35:32 -546.573523 51.134345 BFGS: 420 13:35:32 -547.301131 50.747353 BFGS: 421 13:35:32 -548.022695 50.359636 BFGS: 422 13:35:32 -548.739261 49.967414 BFGS: 423 13:35:33 -549.450267 49.571202 BFGS: 424 13:35:33 -550.156292 49.169058 BFGS: 425 13:35:33 -550.855283 48.778028 BFGS: 426 13:35:33 -551.553215 48.357612 BFGS: 427 13:35:33 -552.242448 47.947987 BFGS: 428 13:35:33 -552.928140 47.532748 BFGS: 429 13:35:33 -553.608710 47.110100 BFGS: 430 13:35:33 -554.283365 46.693165 BFGS: 431 13:35:33 -554.952446 46.269253 BFGS: 432 13:35:34 -555.617000 45.841770 BFGS: 433 13:35:34 -556.275623 45.410693 BFGS: 434 13:35:34 -556.929788 44.974917 BFGS: 435 13:35:34 -557.577804 44.535540 BFGS: 436 13:35:34 -558.223409 44.083622 BFGS: 437 13:35:34 -558.860479 43.641567 BFGS: 438 13:35:34 -559.494296 43.195108 BFGS: 439 13:35:34 -560.121082 42.745074 BFGS: 440 13:35:34 -560.744405 42.289785 BFGS: 441 13:35:34 -561.361467 41.827223 BFGS: 442 13:35:34 -561.974071 41.369091 BFGS: 443 13:35:34 -562.581516 40.894313 BFGS: 444 13:35:34 -563.183304 40.430296 BFGS: 445 13:35:34 -563.778986 39.962323 BFGS: 446 13:35:34 -564.370196 39.488635 BFGS: 447 13:35:34 -564.955643 39.014146 BFGS: 448 13:35:34 -565.536057 38.535750 BFGS: 449 13:35:35 -566.111029 38.053571 BFGS: 450 13:35:35 -566.679948 37.577499 BFGS: 451 13:35:35 -567.245441 37.081898 BFGS: 452 13:35:35 -567.804383 36.592853 BFGS: 453 13:35:35 -568.358371 36.099140 BFGS: 454 13:35:35 -568.906619 35.602794 BFGS: 455 13:35:35 -569.449998 35.103705 BFGS: 456 13:35:35 -569.988392 34.596229 BFGS: 457 13:35:35 -570.520684 34.092277 BFGS: 458 13:35:35 -571.047700 33.584278 BFGS: 459 13:35:36 -571.569126 33.073536 BFGS: 460 13:35:36 -572.085202 32.559498 BFGS: 461 13:35:36 -572.595649 32.042847 BFGS: 462 13:35:36 -573.100832 31.519194 BFGS: 463 13:35:36 -573.600373 30.996115 BFGS: 464 13:35:36 -574.094402 30.475230 BFGS: 465 13:35:36 -574.583750 29.940280 BFGS: 466 13:35:36 -575.066511 29.413188 BFGS: 467 13:35:36 -575.544205 28.880881 BFGS: 468 13:35:36 -576.015990 28.344248 BFGS: 469 13:35:37 -576.482409 27.812667 BFGS: 470 13:35:37 -576.943947 27.265480 BFGS: 471 13:35:37 -577.400253 26.716426 BFGS: 472 13:35:37 -577.849287 26.181924 BFGS: 473 13:35:37 -578.294280 25.634430 BFGS: 474 13:35:37 -578.732457 25.090850 BFGS: 475 13:35:37 -579.166457 24.538534 BFGS: 476 13:35:37 -579.593429 23.991443 BFGS: 477 13:35:37 -580.016469 23.434115 BFGS: 478 13:35:37 -580.432301 22.883941 BFGS: 479 13:35:37 -580.844346 22.322328 BFGS: 480 13:35:37 -581.249178 21.769064 BFGS: 481 13:35:37 -581.650194 21.204109 BFGS: 482 13:35:37 -582.044192 20.647588 BFGS: 483 13:35:37 -582.434225 20.084354 BFGS: 484 13:35:38 -582.817420 19.528057 BFGS: 485 13:35:38 -583.196425 18.962228 BFGS: 486 13:35:38 -583.569600 18.398073 BFGS: 487 13:35:38 -583.937837 17.829621 BFGS: 488 13:35:38 -584.300742 17.261475 BFGS: 489 13:35:38 -584.658543 16.695410 BFGS: 490 13:35:38 -585.010675 16.136288 BFGS: 491 13:35:38 -585.358761 15.564045 BFGS: 492 13:35:38 -585.701901 14.990705 BFGS: 493 13:35:38 -586.039685 14.421049 BFGS: 494 13:35:38 -586.372475 13.850162 BFGS: 495 13:35:38 -586.700350 13.281864 BFGS: 496 13:35:38 -587.023022 12.718101 BFGS: 497 13:35:38 -587.341340 12.145898 BFGS: 498 13:35:39 -587.654278 11.583212 BFGS: 499 13:35:39 -587.962686 11.018047 BFGS: 500 13:35:39 -588.266142 10.457963 BFGS: 501 13:35:39 -588.565281 9.891986 BFGS: 502 13:35:39 -588.859255 9.336193 BFGS: 503 13:35:39 -589.147652 8.804966 BFGS: 504 13:35:39 -589.432928 8.899049 BFGS: 505 13:35:39 -589.713212 9.051938 BFGS: 506 13:35:39 -589.989236 9.197482 BFGS: 507 13:35:39 -590.260424 9.341723 BFGS: 508 13:35:39 -590.527177 9.478185 BFGS: 509 13:35:39 -590.789261 9.617553 BFGS: 510 13:35:39 -591.047452 9.747065 BFGS: 511 13:35:39 -591.300316 9.886045 BFGS: 512 13:35:39 -591.549116 10.007155 BFGS: 513 13:35:40 -591.792457 10.134389 BFGS: 514 13:35:40 -592.031820 10.245609 BFGS: 515 13:35:40 -592.265936 10.365084 BFGS: 516 13:35:40 -592.495542 10.468823 BFGS: 517 13:35:40 -592.719844 10.578705 BFGS: 518 13:35:40 -592.939328 10.674573 BFGS: 519 13:35:40 -593.153314 10.774368 BFGS: 520 13:35:40 -593.362127 10.861550 BFGS: 521 13:35:40 -593.565159 10.950676 BFGS: 522 13:35:40 -593.763026 11.028200 BFGS: 523 13:35:41 -593.955191 11.105557 BFGS: 524 13:35:41 -594.140039 11.181040 BFGS: 525 13:35:41 -594.319357 11.236304 BFGS: 526 13:35:41 -594.491463 11.300400 BFGS: 527 13:35:41 -594.657029 11.342941 BFGS: 528 13:35:41 -594.815115 11.391379 BFGS: 529 13:35:41 -594.966255 11.419153 BFGS: 530 13:35:41 -595.110325 11.449818 BFGS: 531 13:35:41 -595.246901 11.772898 BFGS: 532 13:35:41 -595.378413 12.411763 BFGS: 533 13:35:42 -595.506873 13.103403 BFGS: 534 13:35:42 -595.642133 14.098041 BFGS: 535 13:35:42 -595.791818 15.238108 BFGS: 536 13:35:42 -595.969456 16.259080 BFGS: 537 13:35:42 -596.142171 16.658195 BFGS: 538 13:35:42 -596.284306 16.878983 BFGS: 539 13:35:42 -596.419289 16.951544 BFGS: 540 13:35:42 -596.552715 17.246648 BFGS: 541 13:35:42 -596.688669 17.426801 BFGS: 542 13:35:42 -596.828944 17.507969 BFGS: 543 13:35:43 -596.975809 17.488965 BFGS: 544 13:35:43 -597.129495 17.375744 BFGS: 545 13:35:43 -597.292204 17.167273 BFGS: 546 13:35:43 -597.464861 16.848515 BFGS: 547 13:35:43 -597.648016 16.438755 BFGS: 548 13:35:43 -597.843680 16.147903 BFGS: 549 13:35:43 -598.052806 15.989819 BFGS: 550 13:35:43 -598.277421 15.812836 BFGS: 551 13:35:43 -598.519114 15.648938 BFGS: 552 13:35:43 -598.781835 15.448206 BFGS: 553 13:35:43 -599.066626 15.301169 BFGS: 554 13:35:43 -599.383197 15.077383 BFGS: 555 13:35:43 -599.732663 14.913730 BFGS: 556 13:35:43 -600.134915 14.662535 BFGS: 557 13:35:44 -600.610113 14.435819 BFGS: 558 13:35:44 -601.200905 14.007441 BFGS: 559 13:35:44 -601.773462 13.593680 BFGS: 560 13:35:44 -602.588686 15.474229 BFGS: 561 13:35:44 -603.277793 16.675221 BFGS: 562 13:35:44 -603.990494 17.010631 BFGS: 563 13:35:44 -604.770687 16.906587 BFGS: 564 13:35:44 -605.656841 16.415224 BFGS: 565 13:35:44 -606.683675 15.658331 BFGS: 566 13:35:45 -607.886651 15.396508 BFGS: 567 13:35:45 -609.326506 15.248872 BFGS: 568 13:35:45 -611.039721 14.998511 BFGS: 569 13:35:45 -612.641727 14.543255 BFGS: 570 13:35:45 -613.790454 13.861652 BFGS: 571 13:35:45 -614.354291 16.256961 BFGS: 572 13:35:45 -614.475691 16.980533 BFGS: 573 13:35:45 -614.571695 17.274783 BFGS: 574 13:35:45 -614.655655 17.214547 BFGS: 575 13:35:45 -614.733412 17.046243 BFGS: 576 13:35:45 -614.812241 16.689926 BFGS: 577 13:35:45 -614.910591 16.265757 BFGS: 578 13:35:45 -615.055560 15.650364 BFGS: 579 13:35:45 -615.292137 14.944863 BFGS: 580 13:35:45 -615.678418 14.087164 BFGS: 581 13:35:46 -616.331163 13.133820 BFGS: 582 13:35:46 -617.469268 12.331283 BFGS: 583 13:35:46 -619.680622 12.907745 BFGS: 584 13:35:46 -622.035051 15.006817 BFGS: 585 13:35:46 -624.946286 17.248853 BFGS: 586 13:35:46 -626.756427 17.748476 BFGS: 587 13:35:46 -628.310070 17.003832 BFGS: 588 13:35:46 -629.807629 15.719089 BFGS: 589 13:35:46 -631.266543 13.378980 BFGS: 590 13:35:46 -632.705763 11.293754 BFGS: 591 13:35:46 -633.321562 12.501381 BFGS: 592 13:35:46 -633.511043 9.246056 BFGS: 593 13:35:46 -633.610139 9.794947 BFGS: 594 13:35:46 -633.657656 10.187561 BFGS: 595 13:35:46 -633.690135 9.969593 BFGS: 596 13:35:46 -633.725227 9.821792 BFGS: 597 13:35:46 -633.796250 9.391854 BFGS: 598 13:35:46 -633.914670 8.913927 BFGS: 599 13:35:47 -634.116022 8.246136 BFGS: 600 13:35:47 -634.441258 7.252545 BFGS: 601 13:35:47 -634.958655 5.726401 BFGS: 602 13:35:47 -635.639516 4.099550 BFGS: 603 13:35:47 -636.170057 2.681532 BFGS: 604 13:35:47 -636.514052 1.154836 BFGS: 605 13:35:47 -636.610501 0.580720 BFGS: 606 13:35:47 -636.640844 0.167832 BFGS: 607 13:35:47 -636.642283 0.064716 BFGS: 608 13:35:47 -636.642385 0.041023 BFGS: 609 13:35:47 -636.642411 0.021203 BFGS: 610 13:35:47 -636.642417 0.003625 BFGS: 611 13:35:47 -636.642417 0.000603 BFGS: 612 13:35:47 -636.642417 0.000168 BFGS: 613 13:35:47 -636.642417 0.000019 BFGS: 614 13:35:47 -636.642417 0.000003 BFGS: 615 13:35:47 -636.642417 0.000000 BFGS: 616 13:35:48 -636.642417 0.000000 BFGS: 617 13:35:48 -636.642417 0.000000 BFGS: 618 13:35:48 -636.642417 0.000000 Minimization converged after 618 steps. Maximum force component: 6.8724771020686176e-09 eV/Angstrom Maximum stress component: 8.123991635800102e-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 2.58936635e-51 0.00000000e+00] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [5.00000000e-01 2.58936635e-51 5.00000000e-01] [1.14350376e-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 0.00000000e+00 7.50000000e-01] [7.50000000e-01 4.71304255e-34 7.50000000e-01] [7.50000000e-01 0.00000000e+00 2.50000000e-01] [2.50000000e-01 1.71995762e-34 2.50000000e-01] [2.50000000e-01 5.00000000e-01 1.00000000e+00] [7.50000000e-01 5.00000000e-01 5.00000000e-01] [7.50000000e-01 5.00000000e-01 9.28064976e-12] [2.50000000e-01 5.00000000e-01 5.00000000e-01] [8.75000000e-01 7.50000000e-01 2.16856668e-13] [6.25000000e-01 2.50000000e-01 2.16853016e-13] [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([[4.098889895284157, -7.000417209078679e-35, 0.0], [1.2085469938645887e-35, 6.193248116619989, 0.0], [0.0, 0.0, 3.445720579478743]]) 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] [-1.29338160e-29 -4.24327381e-09 0.00000000e+00] [ 8.28030091e-45 4.24327381e-09 0.00000000e+00] [ 2.58676319e-29 4.24327381e-09 0.00000000e+00] [ 2.58676319e-29 -4.24327381e-09 -2.71819426e-30] [ 8.48781673e-30 -5.96388100e-32 -9.66150651e-12] [ 0.00000000e+00 0.00000000e+00 9.66150651e-12] [ 0.00000000e+00 0.00000000e+00 9.66150651e-12] [-1.73798152e-29 2.96826606e-64 -9.66150651e-12] [-1.29338160e-29 1.95424453e-29 6.87247710e-09] [ 0.00000000e+00 0.00000000e+00 -6.87247710e-09] [ 0.00000000e+00 0.00000000e+00 -6.87247710e-09] [ 0.00000000e+00 0.00000000e+00 6.87247710e-09] [-2.56968262e-09 -1.51571210e-09 -2.55132644e-09] [ 2.56968262e-09 1.51571210e-09 -2.55132644e-09] [ 2.56968262e-09 -1.51571210e-09 2.55132644e-09] [-2.56968262e-09 1.51571210e-09 2.55132644e-09] [ 2.56968262e-09 1.51571210e-09 2.55132644e-09] [-2.56968262e-09 -1.51571210e-09 2.55132644e-09] [-2.56968262e-09 1.51571210e-09 -2.55132644e-09] [ 2.56968262e-09 -1.51571210e-09 -2.55132644e-09]] stress = [ 8.12399164e-10 -4.77372157e-10 -3.01564291e-10 0.00000000e+00 0.00000000e+00 -3.71201303e-45] energy per atom = -26.52676736810727 =============================================== 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.