element(s): ['O', 'Si'] AFLOW prototype label: A2B_aP18_1_12a_6a Parameter names: ['a', 'b/a', 'c/a', 'alpha', 'beta', 'gamma', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16', 'x17', 'y17', 'z17', 'x18', 'y18', 'z18'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.5984', '0.87010487', '0.9429104', '76.7813', '118.1175', '78.8417', '0.15206517', '0.19578158', '0.90494273', '0.62962495', '0.96013063', '0.53654995', '0.30700569', '0.41729827', '0.2345875', '0.17222784', '0.56422362', '0.57303992', '0.6567716', '0.53258717', '0.78474455', '0.053493454', '0.067225853', '0.42790394', '0.78224467', '0.4564598', '0.4393908', '0.41373782', '0.15443436', '0.70511926', '0.85864819', '0.83424838', '0.060484695', '0.58091172', '0.22304174', '0.11875363', '0.31579265', '0.82282857', '0.27668212', '0.44483862', '0.73697427', '0.95020435', '0.48625355', '0.57987629', '0.23149121', '0.072724', '0.2635263', '0.60011493', '0.40005528', '0.13137364', '0.21703665', '0.48116549', '0.38687669', '0.81627269', '0.079829309', '0.8358008', '0.32195175', '0.61330998', '0.83631204', '0.80246267'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.15206517 0.19578158 0.90494273] [0.62962495 0.96013063 0.53654995] [0.30700569 0.41729827 0.2345875 ] [0.17222784 0.56422362 0.57303992] [0.6567716 0.53258717 0.78474455] [0.05349345 0.06722585 0.42790394] [0.78224467 0.4564598 0.4393908 ] [0.41373782 0.15443436 0.70511926] [0.85864819 0.83424838 0.06048469] [0.58091172 0.22304174 0.11875363] [0.31579265 0.82282857 0.27668212] [0.44483862 0.73697427 0.95020435] [0.48625355 0.57987629 0.23149121] [0.072724 0.2635263 0.60011493] [0.40005528 0.13137364 0.21703665] [0.48116549 0.38687669 0.81627269] [0.07982931 0.8358008 0.32195175] [0.61330998 0.83631204 0.80246267]] spacegroup = 1 cell = [[6.5984, 0, 0], [1.1110584338199, 5.6327679560441, 0], [-2.9321707992813, 2.0284882580256, 5.0987410878465]] ========================================= Step Time Energy fmax BFGS: 0 16:44:14 -133.345042 38.8631 BFGS: 1 16:44:14 -143.781802 29.5322 BFGS: 2 16:44:14 -148.388150 22.4367 BFGS: 3 16:44:14 -151.287918 16.2704 BFGS: 4 16:44:15 -153.602720 12.3632 BFGS: 5 16:44:15 -155.926508 8.1856 BFGS: 6 16:44:15 -158.167760 6.5283 BFGS: 7 16:44:15 -160.284636 7.3282 BFGS: 8 16:44:15 -162.359879 7.9793 BFGS: 9 16:44:15 -164.398557 8.6735 BFGS: 10 16:44:15 -166.487659 9.1597 BFGS: 11 16:44:15 -168.371997 8.5104 BFGS: 12 16:44:15 -170.150281 8.5005 BFGS: 13 16:44:15 -171.778755 8.9070 BFGS: 14 16:44:15 -173.296872 9.3398 BFGS: 15 16:44:15 -174.799943 9.7236 BFGS: 16 16:44:15 -176.320225 10.0875 BFGS: 17 16:44:15 -177.861917 10.4111 BFGS: 18 16:44:15 -179.367566 11.1355 BFGS: 19 16:44:15 -180.838289 12.0113 BFGS: 20 16:44:15 -182.277543 13.1791 BFGS: 21 16:44:15 -183.720816 13.6919 BFGS: 22 16:44:15 -185.156531 14.6195 BFGS: 23 16:44:15 -186.604123 15.3660 BFGS: 24 16:44:15 -188.040658 16.6036 BFGS: 25 16:44:15 -189.478638 17.9600 BFGS: 26 16:44:15 -190.888676 18.9329 BFGS: 27 16:44:15 -192.299700 19.8898 BFGS: 28 16:44:15 -193.699006 21.5010 BFGS: 29 16:44:15 -195.099405 25.0375 BFGS: 30 16:44:15 -196.492331 28.8644 BFGS: 31 16:44:15 -197.879027 32.8367 BFGS: 32 16:44:15 -199.253692 37.2031 BFGS: 33 16:44:15 -200.611154 41.0730 BFGS: 34 16:44:15 -201.946235 46.2192 BFGS: 35 16:44:15 -203.266047 49.0982 BFGS: 36 16:44:15 -204.556599 54.3280 BFGS: 37 16:44:15 -205.829590 56.8422 BFGS: 38 16:44:15 -207.075394 60.4203 BFGS: 39 16:44:15 -208.293472 62.6986 BFGS: 40 16:44:16 -209.515570 64.1077 BFGS: 41 16:44:16 -210.754374 65.5896 BFGS: 42 16:44:16 -212.008749 66.4059 BFGS: 43 16:44:16 -213.277737 67.1067 BFGS: 44 16:44:16 -214.550625 67.4836 BFGS: 45 16:44:16 -215.831295 67.6611 BFGS: 46 16:44:16 -217.109349 67.7067 BFGS: 47 16:44:16 -218.390886 67.5966 BFGS: 48 16:44:16 -219.669119 67.4600 BFGS: 49 16:44:16 -220.946795 67.1924 BFGS: 50 16:44:16 -222.221735 66.9444 BFGS: 51 16:44:16 -223.492493 66.5742 BFGS: 52 16:44:16 -224.759399 66.2359 BFGS: 53 16:44:16 -226.021529 65.8227 BFGS: 54 16:44:16 -227.276697 65.4344 BFGS: 55 16:44:16 -228.531117 65.1135 BFGS: 56 16:44:16 -229.775934 64.5893 BFGS: 57 16:44:16 -231.021061 64.4138 BFGS: 58 16:44:16 -232.264802 65.6224 BFGS: 59 16:44:16 -233.505424 69.6353 BFGS: 60 16:44:16 -234.754494 73.7298 BFGS: 61 16:44:16 -235.998111 78.1264 BFGS: 62 16:44:16 -237.247519 82.4789 BFGS: 63 16:44:16 -238.497812 87.1900 BFGS: 64 16:44:16 -239.747581 91.4317 BFGS: 65 16:44:16 -240.996548 96.5235 BFGS: 66 16:44:16 -242.244454 101.0661 BFGS: 67 16:44:16 -243.486761 105.4559 BFGS: 68 16:44:16 -244.731362 109.8512 BFGS: 69 16:44:17 -245.991124 114.7401 BFGS: 70 16:44:17 -247.245755 118.4714 BFGS: 71 16:44:17 -248.523816 123.2895 BFGS: 72 16:44:17 -249.812510 127.2445 BFGS: 73 16:44:17 -251.107053 132.3558 BFGS: 74 16:44:17 -252.413227 136.1624 BFGS: 75 16:44:17 -253.720456 141.2927 BFGS: 76 16:44:17 -255.022362 145.0294 BFGS: 77 16:44:17 -256.362834 148.7800 BFGS: 78 16:44:17 -257.732888 152.1286 BFGS: 79 16:44:17 -259.152071 154.6904 BFGS: 80 16:44:17 -260.603330 156.7787 BFGS: 81 16:44:17 -262.069665 158.9169 BFGS: 82 16:44:17 -263.531946 158.8232 BFGS: 83 16:44:17 -264.955197 160.2766 BFGS: 84 16:44:17 -266.367233 160.4361 BFGS: 85 16:44:17 -267.794164 159.8227 BFGS: 86 16:44:17 -269.222684 159.3983 BFGS: 87 16:44:17 -270.662017 158.2200 BFGS: 88 16:44:17 -272.100799 157.1531 BFGS: 89 16:44:17 -273.545569 155.6482 BFGS: 90 16:44:17 -274.996542 154.2962 BFGS: 91 16:44:17 -276.462170 153.0403 BFGS: 92 16:44:18 -277.960162 151.8205 BFGS: 93 16:44:18 -279.490961 150.9953 BFGS: 94 16:44:18 -281.070612 150.1413 BFGS: 95 16:44:18 -282.686654 149.7049 BFGS: 96 16:44:18 -284.345562 149.0491 BFGS: 97 16:44:18 -286.039207 148.8797 BFGS: 98 16:44:18 -287.767181 148.4585 BFGS: 99 16:44:18 -289.535319 148.2403 BFGS: 100 16:44:18 -291.301063 148.2938 BFGS: 101 16:44:18 -293.108913 148.1973 BFGS: 102 16:44:18 -294.927570 147.9234 BFGS: 103 16:44:18 -296.807461 148.0556 BFGS: 104 16:44:18 -298.708361 147.1493 BFGS: 105 16:44:18 -300.654963 146.4852 BFGS: 106 16:44:18 -302.643811 145.1174 BFGS: 107 16:44:18 -304.657300 143.2135 BFGS: 108 16:44:18 -306.742116 140.7966 BFGS: 109 16:44:18 -308.820590 138.4532 BFGS: 110 16:44:18 -311.007038 135.3577 BFGS: 111 16:44:19 -313.213535 131.5737 BFGS: 112 16:44:19 -315.521839 128.5725 BFGS: 113 16:44:19 -317.903595 123.9005 BFGS: 114 16:44:19 -320.458783 122.3802 BFGS: 115 16:44:19 -323.186633 122.4207 BFGS: 116 16:44:19 -326.110903 123.6195 BFGS: 117 16:44:19 -329.163104 122.5192 BFGS: 118 16:44:19 -332.366114 123.4124 BFGS: 119 16:44:19 -335.619405 119.4157 BFGS: 120 16:44:19 -338.997974 120.0289 BFGS: 121 16:44:19 -342.291463 114.2096 BFGS: 122 16:44:19 -345.797995 109.2976 BFGS: 123 16:44:19 -349.263851 107.4154 BFGS: 124 16:44:19 -352.729479 100.3244 BFGS: 125 16:44:19 -356.319076 96.8776 BFGS: 126 16:44:19 -359.931759 91.9180 BFGS: 127 16:44:19 -363.521373 90.2611 BFGS: 128 16:44:20 -367.298393 89.5946 BFGS: 129 16:44:20 -371.307804 88.1053 BFGS: 130 16:44:20 -375.384959 86.7654 BFGS: 131 16:44:20 -379.946127 84.6023 BFGS: 132 16:44:20 -385.143801 82.1469 BFGS: 133 16:44:20 -390.648152 78.9051 BFGS: 134 16:44:20 -395.662904 75.7481 BFGS: 135 16:44:20 -400.507684 75.6096 BFGS: 136 16:44:20 -404.787170 73.9444 BFGS: 137 16:44:20 -408.770686 73.3449 BFGS: 138 16:44:20 -412.423826 72.1047 BFGS: 139 16:44:20 -415.900346 71.3261 BFGS: 140 16:44:20 -419.250475 70.4314 BFGS: 141 16:44:20 -422.551311 69.5545 BFGS: 142 16:44:20 -425.859160 68.9215 BFGS: 143 16:44:20 -429.321427 69.4745 BFGS: 144 16:44:21 -432.979297 68.0465 BFGS: 145 16:44:21 -437.322471 68.5818 BFGS: 146 16:44:21 -442.258254 64.0554 BFGS: 147 16:44:21 -447.126754 62.7440 BFGS: 148 16:44:21 -451.656408 59.1715 BFGS: 149 16:44:21 -455.826952 56.9977 BFGS: 150 16:44:21 -459.748370 53.9341 BFGS: 151 16:44:21 -463.371731 52.0133 BFGS: 152 16:44:21 -466.785774 48.7364 BFGS: 153 16:44:21 -470.084887 46.1868 BFGS: 154 16:44:21 -473.118799 43.5007 BFGS: 155 16:44:21 -476.157451 40.5501 BFGS: 156 16:44:21 -478.996319 37.8293 BFGS: 157 16:44:21 -481.757360 36.0509 BFGS: 158 16:44:21 -484.386965 35.6158 BFGS: 159 16:44:22 -486.917419 35.0759 BFGS: 160 16:44:22 -489.354564 34.6132 BFGS: 161 16:44:22 -491.687471 34.1270 BFGS: 162 16:44:22 -493.955464 33.6823 BFGS: 163 16:44:22 -496.114764 33.2639 BFGS: 164 16:44:22 -498.227531 32.8505 BFGS: 165 16:44:22 -500.234174 32.4813 BFGS: 166 16:44:22 -502.196498 32.0793 BFGS: 167 16:44:22 -504.071899 31.7103 BFGS: 168 16:44:22 -505.891975 31.2711 BFGS: 169 16:44:22 -507.636618 30.8557 BFGS: 170 16:44:22 -509.328988 30.3253 BFGS: 171 16:44:22 -510.948109 29.8268 BFGS: 172 16:44:22 -512.524586 29.1401 BFGS: 173 16:44:22 -514.019368 28.4651 BFGS: 174 16:44:23 -515.477549 27.5436 BFGS: 175 16:44:23 -516.858062 26.4527 BFGS: 176 16:44:23 -518.163001 25.1472 BFGS: 177 16:44:23 -519.419608 23.3453 BFGS: 178 16:44:23 -520.562293 21.2540 BFGS: 179 16:44:23 -521.633726 18.4988 BFGS: 180 16:44:23 -522.567951 16.4042 BFGS: 181 16:44:23 -523.409067 14.5353 BFGS: 182 16:44:23 -524.124119 12.7117 BFGS: 183 16:44:23 -524.774035 12.5429 BFGS: 184 16:44:23 -525.337724 12.9178 BFGS: 185 16:44:23 -525.803291 13.0843 BFGS: 186 16:44:23 -526.249681 13.2546 BFGS: 187 16:44:23 -526.714271 13.0577 BFGS: 188 16:44:24 -527.214572 12.1606 BFGS: 189 16:44:24 -527.713562 10.6631 BFGS: 190 16:44:24 -528.282177 9.5651 BFGS: 191 16:44:24 -528.827361 11.4253 BFGS: 192 16:44:24 -529.302269 10.3286 BFGS: 193 16:44:24 -529.765565 13.0693 BFGS: 194 16:44:24 -530.279164 11.2820 BFGS: 195 16:44:24 -530.670177 11.2493 BFGS: 196 16:44:24 -530.951427 10.0958 BFGS: 197 16:44:24 -531.211567 11.9915 BFGS: 198 16:44:24 -531.517714 12.0347 BFGS: 199 16:44:24 -531.817703 11.2716 BFGS: 200 16:44:24 -532.170563 10.5178 BFGS: 201 16:44:25 -532.434367 10.8796 BFGS: 202 16:44:25 -532.714933 11.0065 BFGS: 203 16:44:25 -532.927284 11.0621 BFGS: 204 16:44:25 -533.170178 10.9081 BFGS: 205 16:44:25 -533.371672 10.7022 BFGS: 206 16:44:25 -533.586981 10.3752 BFGS: 207 16:44:25 -533.789254 9.9640 BFGS: 208 16:44:25 -533.996354 10.4489 BFGS: 209 16:44:25 -534.195630 11.0017 BFGS: 210 16:44:25 -534.398913 11.4865 BFGS: 211 16:44:25 -534.590623 11.9275 BFGS: 212 16:44:25 -534.790574 12.2008 BFGS: 213 16:44:25 -534.968943 12.6473 BFGS: 214 16:44:25 -535.177117 12.8811 BFGS: 215 16:44:25 -535.326840 14.8784 BFGS: 216 16:44:26 -535.557179 13.8137 BFGS: 217 16:44:26 -535.819399 13.2084 BFGS: 218 16:44:26 -536.262719 13.1601 BFGS: 219 16:44:26 -536.618540 12.0295 BFGS: 220 16:44:26 -536.953608 12.0693 BFGS: 221 16:44:26 -537.300938 12.2412 BFGS: 222 16:44:26 -537.630452 12.1617 BFGS: 223 16:44:26 -537.962580 12.2240 BFGS: 224 16:44:26 -538.229141 11.5712 BFGS: 225 16:44:26 -538.492664 10.4359 BFGS: 226 16:44:26 -538.671891 10.4861 BFGS: 227 16:44:26 -538.867890 8.7701 BFGS: 228 16:44:26 -539.097142 12.2642 BFGS: 229 16:44:27 -539.355324 12.2808 BFGS: 230 16:44:27 -539.609687 12.3586 BFGS: 231 16:44:27 -539.846333 12.2652 BFGS: 232 16:44:27 -540.078246 12.9271 BFGS: 233 16:44:27 -540.303464 13.4947 BFGS: 234 16:44:27 -540.529678 14.0143 BFGS: 235 16:44:27 -540.753654 14.3858 BFGS: 236 16:44:27 -540.980142 14.6955 BFGS: 237 16:44:27 -541.205901 14.7917 BFGS: 238 16:44:27 -541.435266 14.7752 BFGS: 239 16:44:27 -541.660237 14.5235 BFGS: 240 16:44:27 -541.884183 14.1117 BFGS: 241 16:44:27 -542.092691 13.4822 BFGS: 242 16:44:27 -542.299329 12.6486 BFGS: 243 16:44:28 -542.468856 11.8099 BFGS: 244 16:44:28 -542.656170 10.5955 BFGS: 245 16:44:28 -542.795606 9.9052 BFGS: 246 16:44:28 -542.960279 9.8565 BFGS: 247 16:44:28 -543.114855 9.7745 BFGS: 248 16:44:28 -543.280169 9.9529 BFGS: 249 16:44:28 -543.446736 9.8214 BFGS: 250 16:44:28 -543.610472 9.8777 BFGS: 251 16:44:28 -543.771887 9.7172 BFGS: 252 16:44:28 -543.922684 9.6288 BFGS: 253 16:44:28 -544.064147 9.4307 BFGS: 254 16:44:28 -544.192203 9.2675 BFGS: 255 16:44:28 -544.307012 9.1163 BFGS: 256 16:44:28 -544.408033 10.2661 BFGS: 257 16:44:29 -544.494727 11.4780 BFGS: 258 16:44:29 -544.573796 12.6968 BFGS: 259 16:44:29 -544.640162 13.4148 BFGS: 260 16:44:29 -544.724555 13.9371 BFGS: 261 16:44:29 -544.831441 13.4396 BFGS: 262 16:44:29 -544.939566 13.5116 BFGS: 263 16:44:29 -545.052421 12.7960 BFGS: 264 16:44:29 -545.161595 12.7947 BFGS: 265 16:44:29 -545.275700 12.6839 BFGS: 266 16:44:29 -545.391377 12.7076 BFGS: 267 16:44:29 -545.508807 12.7611 BFGS: 268 16:44:29 -545.627903 12.8096 BFGS: 269 16:44:29 -545.746862 12.8887 BFGS: 270 16:44:30 -545.866331 12.9306 BFGS: 271 16:44:30 -545.984627 13.0013 BFGS: 272 16:44:30 -546.102708 13.0209 BFGS: 273 16:44:30 -546.217149 13.0681 BFGS: 274 16:44:30 -546.329801 13.0708 BFGS: 275 16:44:30 -546.439976 13.0984 BFGS: 276 16:44:30 -546.548524 13.1050 BFGS: 277 16:44:30 -546.656831 13.1241 BFGS: 278 16:44:30 -546.764097 13.1475 BFGS: 279 16:44:30 -546.872677 13.1719 BFGS: 280 16:44:30 -546.981037 13.2107 BFGS: 281 16:44:30 -547.091918 13.2466 BFGS: 282 16:44:30 -547.203393 13.2965 BFGS: 283 16:44:30 -547.317689 13.3521 BFGS: 284 16:44:31 -547.432590 13.4177 BFGS: 285 16:44:31 -547.551498 13.4715 BFGS: 286 16:44:31 -547.670713 13.5404 BFGS: 287 16:44:31 -547.794442 13.5856 BFGS: 288 16:44:31 -547.918264 13.6421 BFGS: 289 16:44:31 -548.046891 13.6536 BFGS: 290 16:44:31 -548.174283 13.6814 BFGS: 291 16:44:31 -548.307981 13.6165 BFGS: 292 16:44:31 -548.435746 13.6169 BFGS: 293 16:44:31 -548.574983 13.4047 BFGS: 294 16:44:31 -548.699743 13.3872 BFGS: 295 16:44:31 -548.839950 13.4510 BFGS: 296 16:44:31 -548.967851 13.4260 BFGS: 297 16:44:32 -549.105067 13.6250 BFGS: 298 16:44:32 -549.241621 13.6812 BFGS: 299 16:44:32 -549.381348 13.8372 BFGS: 300 16:44:32 -549.528321 13.9233 BFGS: 301 16:44:32 -549.672952 14.0310 BFGS: 302 16:44:32 -549.831181 14.1038 BFGS: 303 16:44:32 -549.977140 14.1240 BFGS: 304 16:44:32 -550.142990 14.1620 BFGS: 305 16:44:32 -550.290181 14.0763 BFGS: 306 16:44:32 -550.453253 14.0271 BFGS: 307 16:44:32 -550.603477 13.8530 BFGS: 308 16:44:32 -550.760692 13.6779 BFGS: 309 16:44:32 -550.910564 13.4173 BFGS: 310 16:44:32 -551.062765 13.1296 BFGS: 311 16:44:33 -551.210178 12.8000 BFGS: 312 16:44:33 -551.359469 12.4009 BFGS: 313 16:44:33 -551.505650 12.0101 BFGS: 314 16:44:33 -551.653470 11.5215 BFGS: 315 16:44:33 -551.799277 11.0845 BFGS: 316 16:44:33 -551.947916 10.5205 BFGS: 317 16:44:33 -552.093658 10.0436 BFGS: 318 16:44:33 -552.244619 9.4318 BFGS: 319 16:44:33 -552.390085 8.9025 BFGS: 320 16:44:33 -552.543962 8.4776 BFGS: 321 16:44:33 -552.690299 8.6231 BFGS: 322 16:44:33 -552.846149 8.6899 BFGS: 323 16:44:33 -552.996012 8.8438 BFGS: 324 16:44:34 -553.153896 8.9370 BFGS: 325 16:44:34 -553.308511 9.0931 BFGS: 326 16:44:34 -553.469556 9.2389 BFGS: 327 16:44:34 -553.629635 9.6417 BFGS: 328 16:44:34 -553.794543 10.0407 BFGS: 329 16:44:34 -553.959784 10.4672 BFGS: 330 16:44:34 -554.129935 10.8726 BFGS: 331 16:44:34 -554.301039 11.3104 BFGS: 332 16:44:34 -554.477405 11.6996 BFGS: 333 16:44:34 -554.654321 12.1352 BFGS: 334 16:44:34 -554.837446 12.4725 BFGS: 335 16:44:34 -555.021296 12.8861 BFGS: 336 16:44:34 -555.211834 13.1516 BFGS: 337 16:44:34 -555.403902 13.4989 BFGS: 338 16:44:35 -555.603778 13.6686 BFGS: 339 16:44:35 -555.806208 13.9010 BFGS: 340 16:44:35 -556.017493 13.9085 BFGS: 341 16:44:35 -556.231548 13.9679 BFGS: 342 16:44:35 -556.454841 13.6976 BFGS: 343 16:44:35 -556.672120 13.5044 BFGS: 344 16:44:35 -556.878798 13.0860 BFGS: 345 16:44:35 -557.026103 13.5463 BFGS: 346 16:44:35 -557.189483 12.5433 BFGS: 347 16:44:35 -557.431534 11.1530 BFGS: 348 16:44:35 -557.722018 9.8522 BFGS: 349 16:44:35 -557.916433 9.2339 BFGS: 350 16:44:35 -558.053267 8.0682 BFGS: 351 16:44:36 -558.163297 7.4909 BFGS: 352 16:44:36 -558.241507 6.7934 BFGS: 353 16:44:36 -558.300708 6.4357 BFGS: 354 16:44:36 -558.348873 6.1264 BFGS: 355 16:44:36 -558.396514 5.9590 BFGS: 356 16:44:36 -558.445596 5.7875 BFGS: 357 16:44:36 -558.504137 5.5723 BFGS: 358 16:44:36 -558.558780 5.2171 BFGS: 359 16:44:36 -558.625481 4.4984 BFGS: 360 16:44:36 -558.686631 3.9395 BFGS: 361 16:44:36 -558.765460 3.9606 BFGS: 362 16:44:36 -558.842853 4.1633 BFGS: 363 16:44:36 -558.934498 4.5274 BFGS: 364 16:44:36 -559.012093 4.7580 BFGS: 365 16:44:37 -559.070165 4.6826 BFGS: 366 16:44:37 -559.109570 5.1830 BFGS: 367 16:44:37 -559.158308 5.9351 BFGS: 368 16:44:37 -559.201011 6.3058 BFGS: 369 16:44:37 -559.244221 6.4628 BFGS: 370 16:44:37 -559.287576 6.5025 BFGS: 371 16:44:37 -559.332445 6.4613 BFGS: 372 16:44:37 -559.376416 6.4097 BFGS: 373 16:44:37 -559.422438 6.3172 BFGS: 374 16:44:37 -559.467728 6.2446 BFGS: 375 16:44:37 -559.515412 6.1444 BFGS: 376 16:44:37 -559.561732 6.1717 BFGS: 377 16:44:37 -559.611203 6.3690 BFGS: 378 16:44:38 -559.658922 6.6079 BFGS: 379 16:44:38 -559.710975 6.8078 BFGS: 380 16:44:38 -559.760811 7.0544 BFGS: 381 16:44:38 -559.815666 7.2591 BFGS: 382 16:44:38 -559.868452 7.5130 BFGS: 383 16:44:38 -559.926011 7.7332 BFGS: 384 16:44:38 -559.983027 7.9887 BFGS: 385 16:44:38 -560.044207 8.2229 BFGS: 386 16:44:38 -560.104994 8.4755 BFGS: 387 16:44:38 -560.170221 8.7040 BFGS: 388 16:44:38 -560.234484 8.9503 BFGS: 389 16:44:38 -560.304198 9.1708 BFGS: 390 16:44:38 -560.371935 9.3924 BFGS: 391 16:44:38 -560.446002 9.7867 BFGS: 392 16:44:39 -560.514297 10.1757 BFGS: 393 16:44:39 -560.592658 10.6503 BFGS: 394 16:44:39 -560.658059 11.0314 BFGS: 395 16:44:39 -560.742719 11.5717 BFGS: 396 16:44:39 -560.808046 11.8876 BFGS: 397 16:44:39 -560.922910 12.4533 BFGS: 398 16:44:39 -561.009461 12.5431 BFGS: 399 16:44:39 -561.186092 12.5683 BFGS: 400 16:44:39 -561.443333 12.1584 BFGS: 401 16:44:39 -561.704006 11.2878 BFGS: 402 16:44:39 -562.003075 10.4953 BFGS: 403 16:44:39 -562.243374 11.4005 BFGS: 404 16:44:39 -562.407574 12.5434 BFGS: 405 16:44:39 -562.537228 12.5012 BFGS: 406 16:44:40 -562.660912 12.4748 BFGS: 407 16:44:40 -562.750178 11.8076 BFGS: 408 16:44:40 -562.850609 11.6824 BFGS: 409 16:44:40 -562.958495 11.9914 BFGS: 410 16:44:40 -563.047574 12.6371 BFGS: 411 16:44:40 -563.133787 12.8551 BFGS: 412 16:44:40 -563.255245 13.1935 BFGS: 413 16:44:40 -563.413135 13.2922 BFGS: 414 16:44:40 -563.575957 13.6056 BFGS: 415 16:44:40 -563.750759 13.9621 BFGS: 416 16:44:40 -563.933304 14.3369 BFGS: 417 16:44:40 -564.128142 14.6504 BFGS: 418 16:44:40 -564.334706 14.8735 BFGS: 419 16:44:40 -564.562626 14.7772 BFGS: 420 16:44:41 -564.797219 14.4868 BFGS: 421 16:44:41 -565.059861 13.4020 BFGS: 422 16:44:41 -565.302604 12.7824 BFGS: 423 16:44:41 -565.566416 12.8227 BFGS: 424 16:44:41 -565.786676 12.5219 BFGS: 425 16:44:41 -566.023761 11.9050 BFGS: 426 16:44:41 -566.215178 11.1217 BFGS: 427 16:44:41 -566.399837 10.0746 BFGS: 428 16:44:41 -566.558135 8.9452 BFGS: 429 16:44:41 -566.705690 7.6733 BFGS: 430 16:44:41 -566.833601 6.3876 BFGS: 431 16:44:41 -566.948823 5.8187 BFGS: 432 16:44:41 -567.047123 6.2467 BFGS: 433 16:44:41 -567.129530 6.1964 BFGS: 434 16:44:42 -567.184016 5.9872 BFGS: 435 16:44:42 -567.235928 5.8343 BFGS: 436 16:44:42 -567.266745 5.6642 BFGS: 437 16:44:42 -567.288429 5.4691 BFGS: 438 16:44:42 -567.311497 5.1473 BFGS: 439 16:44:42 -567.331656 4.8558 BFGS: 440 16:44:42 -567.346765 4.4260 BFGS: 441 16:44:42 -567.360517 4.0833 BFGS: 442 16:44:42 -567.374622 3.5481 BFGS: 443 16:44:42 -567.386957 3.4099 BFGS: 444 16:44:42 -567.396177 3.2544 BFGS: 445 16:44:42 -567.405425 3.4661 BFGS: 446 16:44:42 -567.418911 3.5263 BFGS: 447 16:44:42 -567.435307 3.3037 BFGS: 448 16:44:43 -567.451623 2.9388 BFGS: 449 16:44:43 -567.468492 2.9228 BFGS: 450 16:44:43 -567.492170 3.0665 BFGS: 451 16:44:43 -567.516393 3.0872 BFGS: 452 16:44:43 -567.541158 3.0885 BFGS: 453 16:44:43 -567.567143 3.0204 BFGS: 454 16:44:43 -567.594111 2.9056 BFGS: 455 16:44:43 -567.621937 2.7390 BFGS: 456 16:44:43 -567.650447 2.5301 BFGS: 457 16:44:43 -567.679365 2.2966 BFGS: 458 16:44:43 -567.708188 2.0368 BFGS: 459 16:44:43 -567.736955 1.8075 BFGS: 460 16:44:43 -567.764784 1.6368 BFGS: 461 16:44:43 -567.791741 1.4863 BFGS: 462 16:44:44 -567.816817 1.4437 BFGS: 463 16:44:44 -567.840032 1.3721 BFGS: 464 16:44:44 -567.860065 1.2791 BFGS: 465 16:44:44 -567.877192 1.1722 BFGS: 466 16:44:44 -567.889386 1.0666 BFGS: 467 16:44:44 -567.896318 1.0468 BFGS: 468 16:44:44 -567.898162 1.1602 BFGS: 469 16:44:44 -567.900994 1.1204 BFGS: 470 16:44:44 -567.907111 1.0779 BFGS: 471 16:44:44 -567.909707 1.0304 BFGS: 472 16:44:44 -567.913849 0.8560 BFGS: 473 16:44:44 -567.919030 0.7103 BFGS: 474 16:44:44 -567.923068 0.5018 BFGS: 475 16:44:44 -567.925175 0.4468 BFGS: 476 16:44:45 -567.926335 0.3145 BFGS: 477 16:44:45 -567.927210 0.2776 BFGS: 478 16:44:45 -567.927846 0.2414 BFGS: 479 16:44:45 -567.928188 0.2316 BFGS: 480 16:44:45 -567.928363 0.2355 BFGS: 481 16:44:45 -567.928503 0.2367 BFGS: 482 16:44:45 -567.928597 0.2558 BFGS: 483 16:44:45 -567.928670 0.2727 BFGS: 484 16:44:45 -567.928724 0.2869 BFGS: 485 16:44:45 -567.928778 0.2854 BFGS: 486 16:44:45 -567.928835 0.2683 BFGS: 487 16:44:45 -567.928900 0.2288 BFGS: 488 16:44:45 -567.928965 0.2086 BFGS: 489 16:44:45 -567.929024 0.2065 BFGS: 490 16:44:46 -567.929079 0.2133 BFGS: 491 16:44:46 -567.929149 0.2253 BFGS: 492 16:44:46 -567.929259 0.2370 BFGS: 493 16:44:46 -567.929434 0.2326 BFGS: 494 16:44:46 -567.929670 0.1913 BFGS: 495 16:44:46 -567.929908 0.1552 BFGS: 496 16:44:46 -567.930072 0.1173 BFGS: 497 16:44:46 -567.930150 0.0665 BFGS: 498 16:44:46 -567.930179 0.0318 BFGS: 499 16:44:46 -567.930187 0.0186 BFGS: 500 16:44:46 -567.930189 0.0080 BFGS: 501 16:44:46 -567.930190 0.0057 BFGS: 502 16:44:46 -567.930190 0.0042 BFGS: 503 16:44:46 -567.930191 0.0026 BFGS: 504 16:44:47 -567.930191 0.0022 BFGS: 505 16:44:47 -567.930191 0.0014 BFGS: 506 16:44:47 -567.930191 0.0008 BFGS: 507 16:44:47 -567.930191 0.0003 BFGS: 508 16:44:47 -567.930191 0.0002 BFGS: 509 16:44:47 -567.930191 0.0001 BFGS: 510 16:44:47 -567.930191 0.0001 BFGS: 511 16:44:47 -567.930191 0.0000 BFGS: 512 16:44:47 -567.930191 0.0000 BFGS: 513 16:44:47 -567.930191 0.0000 BFGS: 514 16:44:47 -567.930191 0.0000 BFGS: 515 16:44:47 -567.930191 0.0000 BFGS: 516 16:44:47 -567.930191 0.0000 BFGS: 517 16:44:47 -567.930191 0.0000 BFGS: 518 16:44:48 -567.930191 0.0000 BFGS: 519 16:44:48 -567.930191 0.0000 BFGS: 520 16:44:48 -567.930191 0.0000 BFGS: 521 16:44:48 -567.930191 0.0000 BFGS: 522 16:44:48 -567.930191 0.0000 BFGS: 523 16:44:48 -567.930191 0.0000 BFGS: 524 16:44:48 -567.930191 0.0000 BFGS: 525 16:44:48 -567.930191 0.0000 BFGS: 526 16:44:48 -567.930191 0.0000 BFGS: 527 16:44:48 -567.930191 0.0000 BFGS: 528 16:44:48 -567.930191 0.0000 BFGS: 529 16:44:48 -567.930191 0.0000 BFGS: 530 16:44:48 -567.930191 0.0000 BFGS: 531 16:44:48 -567.930191 0.0000 BFGS: 532 16:44:49 -567.930191 0.0000 BFGS: 533 16:44:49 -567.930191 0.0000 BFGS: 534 16:44:49 -567.930191 0.0000 BFGS: 535 16:44:49 -567.930191 0.0000 Minimization converged after 535 steps. Maximum force component: 8.432194385440966e-09 eV/Angstrom Maximum stress component: 1.9550500845361798e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.99104019 0.44558217 0.95441886] [0.7413739 0.834334 0.54504901] [0.13699532 0.69693412 0.54663515] [0.06338476 0.58319671 0.75077468] [0.62432342 0.60667243 0.39154045] [0.83265423 0.92720869 0.3303909 ] [0.82420732 0.38413318 0.69776941] [0.58891451 0.26904616 0.53157378] [0.67476541 0.74203063 0.76602011] [0.87127629 0.93100462 0.78673696] [0.94819089 0.47657474 0.51990687] [0.87838275 0.1127612 0.53306501] [0.76408254 0.53648073 0.15024013] [0.23965739 0.95048873 0.85683306] [0.42037565 0.23936544 0.16836813] [0.54742337 0.29525159 0.82858025] [0.07753683 0.85303356 0.16389566] [0.27611522 0.11490129 0.47993494]] cellpar = Cell([[4.467785523569463, -1.77263990836764, -0.971190862541618], [1.8386612057466218, 2.2385343056932734, -1.0700755179614865], [-0.05115667029661358, 3.45563226994918, 3.893919773845656]]) forces = [[-1.78627540e-09 1.72364206e-09 -2.31507280e-09] [ 2.58785303e-09 -6.96009163e-09 1.98755060e-09] [-5.29010293e-09 2.92161053e-10 4.23157592e-11] [ 4.95748644e-09 -2.15158992e-09 4.04546888e-09] [-2.54125094e-09 7.59867222e-09 -2.94862726e-09] [-2.68190193e-09 3.20714471e-09 -5.68329683e-09] [ 5.65462816e-09 4.32479171e-09 4.15588677e-10] [-8.43219439e-09 -3.95272413e-09 -3.53905521e-09] [-3.47834991e-09 -2.08216743e-09 7.27326506e-11] [-6.33037891e-09 5.32436173e-09 -2.22789986e-09] [ 3.58220907e-09 3.93567237e-09 -4.14227208e-09] [-6.85462290e-09 -8.03075233e-09 7.61848042e-09] [ 2.69430045e-09 1.81450371e-09 4.05656636e-09] [ 6.82150369e-09 8.71351185e-10 -3.11516368e-09] [-3.14823875e-09 4.45067474e-09 9.07846193e-10] [ 2.30983715e-09 -3.51048548e-09 2.16994708e-09] [ 5.70599143e-09 -4.84650711e-09 -8.24841048e-10] [ 6.22951312e-09 -2.00865946e-09 3.47974875e-09]] stress = [-1.17199227e-10 3.16250302e-11 -1.95505008e-10 -1.90877710e-10 1.71642653e-10 -3.76942178e-11] energy per atom = -31.551677266112204 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0