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 16:03:28 -133.345042 38.863085 BFGS: 1 16:03:28 -143.781802 29.532195 BFGS: 2 16:03:28 -148.388150 22.436695 BFGS: 3 16:03:29 -151.287918 16.270380 BFGS: 4 16:03:29 -153.602720 12.363212 BFGS: 5 16:03:30 -155.926508 8.185578 BFGS: 6 16:03:30 -158.167760 6.528347 BFGS: 7 16:03:30 -160.284636 7.328166 BFGS: 8 16:03:30 -162.359879 7.979329 BFGS: 9 16:03:30 -164.398557 8.673544 BFGS: 10 16:03:30 -166.487659 9.159724 BFGS: 11 16:03:31 -168.371997 8.510382 BFGS: 12 16:03:31 -170.150281 8.500461 BFGS: 13 16:03:31 -171.778755 8.906959 BFGS: 14 16:03:31 -173.296872 9.339824 BFGS: 15 16:03:31 -174.799943 9.723561 BFGS: 16 16:03:31 -176.320225 10.087500 BFGS: 17 16:03:31 -177.861917 10.411141 BFGS: 18 16:03:31 -179.367566 11.135544 BFGS: 19 16:03:32 -180.838289 12.011264 BFGS: 20 16:03:32 -182.277543 13.179113 BFGS: 21 16:03:32 -183.720816 13.691883 BFGS: 22 16:03:32 -185.156531 14.619538 BFGS: 23 16:03:32 -186.604123 15.366015 BFGS: 24 16:03:32 -188.040658 16.603552 BFGS: 25 16:03:32 -189.478638 17.960050 BFGS: 26 16:03:32 -190.888676 18.932861 BFGS: 27 16:03:33 -192.299700 19.889782 BFGS: 28 16:03:33 -193.699006 21.500970 BFGS: 29 16:03:33 -195.099405 25.037456 BFGS: 30 16:03:33 -196.492331 28.864414 BFGS: 31 16:03:33 -197.879027 32.836718 BFGS: 32 16:03:34 -199.253692 37.203131 BFGS: 33 16:03:34 -200.611154 41.073041 BFGS: 34 16:03:34 -201.946235 46.219234 BFGS: 35 16:03:34 -203.266047 49.098187 BFGS: 36 16:03:35 -204.556599 54.328001 BFGS: 37 16:03:35 -205.829590 56.842188 BFGS: 38 16:03:35 -207.075394 60.420299 BFGS: 39 16:03:35 -208.293472 62.698604 BFGS: 40 16:03:36 -209.515570 64.107702 BFGS: 41 16:03:36 -210.754374 65.589628 BFGS: 42 16:03:36 -212.008749 66.405854 BFGS: 43 16:03:36 -213.277737 67.106671 BFGS: 44 16:03:36 -214.550625 67.483594 BFGS: 45 16:03:37 -215.831295 67.661097 BFGS: 46 16:03:37 -217.109349 67.706732 BFGS: 47 16:03:37 -218.390886 67.596617 BFGS: 48 16:03:37 -219.669119 67.460016 BFGS: 49 16:03:37 -220.946795 67.192371 BFGS: 50 16:03:37 -222.221735 66.944382 BFGS: 51 16:03:38 -223.492493 66.574165 BFGS: 52 16:03:38 -224.759399 66.235913 BFGS: 53 16:03:38 -226.021529 65.822717 BFGS: 54 16:03:38 -227.276697 65.434371 BFGS: 55 16:03:39 -228.531117 65.113489 BFGS: 56 16:03:39 -229.775934 64.589289 BFGS: 57 16:03:39 -231.021061 64.413840 BFGS: 58 16:03:39 -232.264802 65.622447 BFGS: 59 16:03:40 -233.505424 69.635261 BFGS: 60 16:03:40 -234.754494 73.729849 BFGS: 61 16:03:40 -235.998111 78.126365 BFGS: 62 16:03:40 -237.247519 82.478880 BFGS: 63 16:03:40 -238.497812 87.190016 BFGS: 64 16:03:40 -239.747581 91.431702 BFGS: 65 16:03:40 -240.996548 96.523514 BFGS: 66 16:03:41 -242.244454 101.066066 BFGS: 67 16:03:41 -243.486761 105.455851 BFGS: 68 16:03:41 -244.731362 109.851204 BFGS: 69 16:03:41 -245.991124 114.740135 BFGS: 70 16:03:41 -247.245755 118.471390 BFGS: 71 16:03:42 -248.523816 123.289527 BFGS: 72 16:03:42 -249.812510 127.244506 BFGS: 73 16:03:42 -251.107053 132.355761 BFGS: 74 16:03:42 -252.413227 136.162398 BFGS: 75 16:03:42 -253.720456 141.292697 BFGS: 76 16:03:43 -255.022362 145.029387 BFGS: 77 16:03:43 -256.362834 148.780048 BFGS: 78 16:03:43 -257.732888 152.128619 BFGS: 79 16:03:44 -259.152071 154.690380 BFGS: 80 16:03:44 -260.603330 156.778652 BFGS: 81 16:03:44 -262.069665 158.916902 BFGS: 82 16:03:44 -263.531946 158.823195 BFGS: 83 16:03:45 -264.955197 160.276632 BFGS: 84 16:03:45 -266.367233 160.436050 BFGS: 85 16:03:45 -267.794164 159.822738 BFGS: 86 16:03:46 -269.222684 159.398279 BFGS: 87 16:03:46 -270.662017 158.219962 BFGS: 88 16:03:46 -272.100799 157.153089 BFGS: 89 16:03:46 -273.545569 155.648232 BFGS: 90 16:03:47 -274.996542 154.296198 BFGS: 91 16:03:47 -276.462170 153.040295 BFGS: 92 16:03:47 -277.960162 151.820518 BFGS: 93 16:03:48 -279.490961 150.995341 BFGS: 94 16:03:48 -281.070612 150.141313 BFGS: 95 16:03:48 -282.686654 149.704912 BFGS: 96 16:03:48 -284.345562 149.049130 BFGS: 97 16:03:48 -286.039207 148.879705 BFGS: 98 16:03:49 -287.767181 148.458481 BFGS: 99 16:03:49 -289.535319 148.240269 BFGS: 100 16:03:49 -291.301063 148.293760 BFGS: 101 16:03:49 -293.108913 148.197323 BFGS: 102 16:03:50 -294.927570 147.923352 BFGS: 103 16:03:50 -296.807461 148.055570 BFGS: 104 16:03:50 -298.708361 147.149270 BFGS: 105 16:03:51 -300.654963 146.485216 BFGS: 106 16:03:51 -302.643811 145.117441 BFGS: 107 16:03:52 -304.657300 143.213477 BFGS: 108 16:03:52 -306.742116 140.796637 BFGS: 109 16:03:52 -308.820590 138.453194 BFGS: 110 16:03:53 -311.007038 135.357676 BFGS: 111 16:03:53 -313.213535 131.573687 BFGS: 112 16:03:53 -315.521839 128.572508 BFGS: 113 16:03:54 -317.903595 123.900483 BFGS: 114 16:03:54 -320.458783 122.380242 BFGS: 115 16:03:55 -323.186633 122.420665 BFGS: 116 16:03:55 -326.110903 123.619460 BFGS: 117 16:03:55 -329.163104 122.519247 BFGS: 118 16:03:56 -332.366114 123.412362 BFGS: 119 16:03:56 -335.619405 119.415739 BFGS: 120 16:03:57 -338.997974 120.028926 BFGS: 121 16:03:57 -342.291463 114.209605 BFGS: 122 16:03:58 -345.797995 109.297620 BFGS: 123 16:03:58 -349.263851 107.415436 BFGS: 124 16:03:58 -352.729479 100.324430 BFGS: 125 16:03:59 -356.319076 96.877610 BFGS: 126 16:03:59 -359.931759 91.918029 BFGS: 127 16:03:59 -363.521373 90.261129 BFGS: 128 16:04:00 -367.298393 89.594588 BFGS: 129 16:04:00 -371.307804 88.105253 BFGS: 130 16:04:00 -375.384959 86.765380 BFGS: 131 16:04:01 -379.946127 84.602294 BFGS: 132 16:04:01 -385.143801 82.146870 BFGS: 133 16:04:01 -390.648152 78.905112 BFGS: 134 16:04:02 -395.662904 75.748108 BFGS: 135 16:04:02 -400.507684 75.609629 BFGS: 136 16:04:02 -404.787170 73.944433 BFGS: 137 16:04:02 -408.770686 73.344934 BFGS: 138 16:04:03 -412.423826 72.104666 BFGS: 139 16:04:03 -415.900346 71.326125 BFGS: 140 16:04:03 -419.250475 70.431391 BFGS: 141 16:04:04 -422.551310 69.554541 BFGS: 142 16:04:04 -425.859160 68.921515 BFGS: 143 16:04:04 -429.321427 69.474544 BFGS: 144 16:04:05 -432.979297 68.046505 BFGS: 145 16:04:05 -437.322471 68.581768 BFGS: 146 16:04:05 -442.258254 64.055427 BFGS: 147 16:04:06 -447.126754 62.744032 BFGS: 148 16:04:06 -451.656408 59.171508 BFGS: 149 16:04:06 -455.826952 56.997693 BFGS: 150 16:04:07 -459.748370 53.934062 BFGS: 151 16:04:07 -463.371731 52.013331 BFGS: 152 16:04:07 -466.785774 48.736371 BFGS: 153 16:04:07 -470.084887 46.186770 BFGS: 154 16:04:07 -473.118799 43.500726 BFGS: 155 16:04:07 -476.157451 40.550126 BFGS: 156 16:04:07 -478.996319 37.829293 BFGS: 157 16:04:07 -481.757360 36.050919 BFGS: 158 16:04:07 -484.386965 35.615780 BFGS: 159 16:04:07 -486.917419 35.075896 BFGS: 160 16:04:08 -489.354564 34.613172 BFGS: 161 16:04:08 -491.687471 34.127008 BFGS: 162 16:04:08 -493.955464 33.682336 BFGS: 163 16:04:08 -496.114764 33.263859 BFGS: 164 16:04:08 -498.227531 32.850532 BFGS: 165 16:04:08 -500.234174 32.481330 BFGS: 166 16:04:08 -502.196498 32.079311 BFGS: 167 16:04:09 -504.071899 31.710271 BFGS: 168 16:04:09 -505.891975 31.271077 BFGS: 169 16:04:10 -507.636618 30.855693 BFGS: 170 16:04:10 -509.328988 30.325328 BFGS: 171 16:04:10 -510.948109 29.826801 BFGS: 172 16:04:11 -512.524586 29.140144 BFGS: 173 16:04:11 -514.019368 28.465141 BFGS: 174 16:04:11 -515.477549 27.543585 BFGS: 175 16:04:12 -516.858062 26.452695 BFGS: 176 16:04:12 -518.163001 25.147181 BFGS: 177 16:04:12 -519.419608 23.345310 BFGS: 178 16:04:13 -520.562293 21.254049 BFGS: 179 16:04:13 -521.633726 18.498805 BFGS: 180 16:04:14 -522.567951 16.404215 BFGS: 181 16:04:14 -523.409067 14.535256 BFGS: 182 16:04:15 -524.124119 12.711653 BFGS: 183 16:04:15 -524.774035 12.542909 BFGS: 184 16:04:15 -525.337724 12.917821 BFGS: 185 16:04:16 -525.803291 13.084310 BFGS: 186 16:04:16 -526.249681 13.254586 BFGS: 187 16:04:17 -526.714271 13.057657 BFGS: 188 16:04:17 -527.214572 12.160596 BFGS: 189 16:04:18 -527.713562 10.663070 BFGS: 190 16:04:18 -528.282177 9.565107 BFGS: 191 16:04:18 -528.827361 11.425287 BFGS: 192 16:04:19 -529.302269 10.328568 BFGS: 193 16:04:19 -529.765565 13.069285 BFGS: 194 16:04:19 -530.279164 11.281964 BFGS: 195 16:04:20 -530.670177 11.249331 BFGS: 196 16:04:20 -530.951427 10.095804 BFGS: 197 16:04:20 -531.211567 11.991459 BFGS: 198 16:04:21 -531.517714 12.034698 BFGS: 199 16:04:21 -531.817703 11.271568 BFGS: 200 16:04:22 -532.170563 10.517777 BFGS: 201 16:04:22 -532.434367 10.879608 BFGS: 202 16:04:22 -532.714933 11.006518 BFGS: 203 16:04:23 -532.927284 11.062142 BFGS: 204 16:04:23 -533.170178 10.908055 BFGS: 205 16:04:23 -533.371672 10.702157 BFGS: 206 16:04:24 -533.586981 10.375210 BFGS: 207 16:04:24 -533.789254 9.964049 BFGS: 208 16:04:25 -533.996354 10.448927 BFGS: 209 16:04:25 -534.195630 11.001712 BFGS: 210 16:04:25 -534.398913 11.486534 BFGS: 211 16:04:25 -534.590623 11.927471 BFGS: 212 16:04:25 -534.790574 12.200782 BFGS: 213 16:04:26 -534.968943 12.647271 BFGS: 214 16:04:26 -535.177117 12.881096 BFGS: 215 16:04:27 -535.326840 14.878365 BFGS: 216 16:04:27 -535.557179 13.813681 BFGS: 217 16:04:27 -535.819399 13.208394 BFGS: 218 16:04:28 -536.262719 13.160075 BFGS: 219 16:04:28 -536.618540 12.029464 BFGS: 220 16:04:29 -536.953608 12.069254 BFGS: 221 16:04:29 -537.300938 12.241250 BFGS: 222 16:04:29 -537.630452 12.161717 BFGS: 223 16:04:30 -537.962580 12.223973 BFGS: 224 16:04:30 -538.229141 11.571239 BFGS: 225 16:04:31 -538.492664 10.435930 BFGS: 226 16:04:31 -538.671891 10.486114 BFGS: 227 16:04:32 -538.867890 8.770100 BFGS: 228 16:04:32 -539.097142 12.264229 BFGS: 229 16:04:32 -539.355324 12.280825 BFGS: 230 16:04:33 -539.609687 12.358617 BFGS: 231 16:04:33 -539.846334 12.265220 BFGS: 232 16:04:33 -540.078246 12.927134 BFGS: 233 16:04:33 -540.303464 13.494721 BFGS: 234 16:04:33 -540.529678 14.014282 BFGS: 235 16:04:33 -540.753654 14.385815 BFGS: 236 16:04:33 -540.980142 14.695536 BFGS: 237 16:04:33 -541.205902 14.791694 BFGS: 238 16:04:33 -541.435266 14.775178 BFGS: 239 16:04:34 -541.660237 14.523507 BFGS: 240 16:04:34 -541.884183 14.111731 BFGS: 241 16:04:34 -542.092691 13.482209 BFGS: 242 16:04:34 -542.299329 12.648623 BFGS: 243 16:04:34 -542.468856 11.809869 BFGS: 244 16:04:34 -542.656170 10.595478 BFGS: 245 16:04:34 -542.795606 9.905196 BFGS: 246 16:04:34 -542.960279 9.856536 BFGS: 247 16:04:34 -543.114855 9.774473 BFGS: 248 16:04:35 -543.280169 9.952869 BFGS: 249 16:04:35 -543.446736 9.821370 BFGS: 250 16:04:35 -543.610472 9.877725 BFGS: 251 16:04:36 -543.771887 9.717172 BFGS: 252 16:04:36 -543.922684 9.628815 BFGS: 253 16:04:37 -544.064147 9.430650 BFGS: 254 16:04:37 -544.192203 9.267481 BFGS: 255 16:04:37 -544.307012 9.116290 BFGS: 256 16:04:37 -544.408033 10.266104 BFGS: 257 16:04:38 -544.494727 11.477967 BFGS: 258 16:04:38 -544.573796 12.696767 BFGS: 259 16:04:39 -544.640162 13.414764 BFGS: 260 16:04:39 -544.724555 13.937096 BFGS: 261 16:04:39 -544.831441 13.439600 BFGS: 262 16:04:40 -544.939567 13.511612 BFGS: 263 16:04:40 -545.052421 12.796014 BFGS: 264 16:04:40 -545.161595 12.794713 BFGS: 265 16:04:41 -545.275700 12.683921 BFGS: 266 16:04:41 -545.391377 12.707595 BFGS: 267 16:04:41 -545.508807 12.761087 BFGS: 268 16:04:42 -545.627902 12.809645 BFGS: 269 16:04:42 -545.746862 12.888706 BFGS: 270 16:04:43 -545.866330 12.930618 BFGS: 271 16:04:43 -545.984627 13.001262 BFGS: 272 16:04:44 -546.102707 13.020932 BFGS: 273 16:04:44 -546.217148 13.068137 BFGS: 274 16:04:44 -546.329801 13.070806 BFGS: 275 16:04:44 -546.439975 13.098427 BFGS: 276 16:04:45 -546.548524 13.104973 BFGS: 277 16:04:45 -546.656831 13.124111 BFGS: 278 16:04:45 -546.764097 13.147478 BFGS: 279 16:04:46 -546.872676 13.171913 BFGS: 280 16:04:46 -546.981037 13.210691 BFGS: 281 16:04:46 -547.091917 13.246637 BFGS: 282 16:04:47 -547.203393 13.296537 BFGS: 283 16:04:47 -547.317689 13.352138 BFGS: 284 16:04:47 -547.432590 13.417747 BFGS: 285 16:04:48 -547.551497 13.471524 BFGS: 286 16:04:48 -547.670713 13.540406 BFGS: 287 16:04:48 -547.794442 13.585555 BFGS: 288 16:04:48 -547.918263 13.642094 BFGS: 289 16:04:49 -548.046891 13.653629 BFGS: 290 16:04:49 -548.174282 13.681385 BFGS: 291 16:04:49 -548.307981 13.616541 BFGS: 292 16:04:49 -548.435745 13.616929 BFGS: 293 16:04:50 -548.574983 13.404747 BFGS: 294 16:04:50 -548.699743 13.387158 BFGS: 295 16:04:51 -548.839949 13.451020 BFGS: 296 16:04:51 -548.967850 13.426011 BFGS: 297 16:04:51 -549.105067 13.624959 BFGS: 298 16:04:51 -549.241621 13.681192 BFGS: 299 16:04:52 -549.381348 13.837179 BFGS: 300 16:04:52 -549.528321 13.923298 BFGS: 301 16:04:53 -549.672952 14.031033 BFGS: 302 16:04:53 -549.831181 14.103802 BFGS: 303 16:04:54 -549.977141 14.124008 BFGS: 304 16:04:54 -550.142990 14.162024 BFGS: 305 16:04:54 -550.290182 14.076294 BFGS: 306 16:04:55 -550.453253 14.027062 BFGS: 307 16:04:55 -550.603477 13.853014 BFGS: 308 16:04:56 -550.760692 13.677929 BFGS: 309 16:04:56 -550.910564 13.417271 BFGS: 310 16:04:56 -551.062765 13.129636 BFGS: 311 16:04:56 -551.210178 12.800007 BFGS: 312 16:04:57 -551.359469 12.400934 BFGS: 313 16:04:57 -551.505649 12.010097 BFGS: 314 16:04:57 -551.653469 11.521474 BFGS: 315 16:04:58 -551.799276 11.084492 BFGS: 316 16:04:58 -551.947916 10.520471 BFGS: 317 16:04:59 -552.093657 10.043578 BFGS: 318 16:04:59 -552.244618 9.431799 BFGS: 319 16:05:00 -552.390084 8.902549 BFGS: 320 16:05:00 -552.543960 8.477576 BFGS: 321 16:05:00 -552.690297 8.623145 BFGS: 322 16:05:01 -552.846148 8.689885 BFGS: 323 16:05:01 -552.996010 8.843780 BFGS: 324 16:05:01 -553.153895 8.937031 BFGS: 325 16:05:02 -553.308510 9.093132 BFGS: 326 16:05:02 -553.469554 9.238892 BFGS: 327 16:05:02 -553.629633 9.641685 BFGS: 328 16:05:03 -553.794542 10.040652 BFGS: 329 16:05:03 -553.959783 10.467222 BFGS: 330 16:05:04 -554.129934 10.872580 BFGS: 331 16:05:04 -554.301037 11.310417 BFGS: 332 16:05:04 -554.477404 11.699554 BFGS: 333 16:05:05 -554.654319 12.135180 BFGS: 334 16:05:05 -554.837445 12.472508 BFGS: 335 16:05:05 -555.021295 12.886090 BFGS: 336 16:05:06 -555.211833 13.151615 BFGS: 337 16:05:06 -555.403900 13.498882 BFGS: 338 16:05:06 -555.603777 13.668606 BFGS: 339 16:05:07 -555.806206 13.901035 BFGS: 340 16:05:07 -556.017491 13.908530 BFGS: 341 16:05:07 -556.231546 13.967936 BFGS: 342 16:05:08 -556.454840 13.697548 BFGS: 343 16:05:08 -556.672118 13.504372 BFGS: 344 16:05:08 -556.878797 13.086056 BFGS: 345 16:05:08 -557.026103 13.546286 BFGS: 346 16:05:08 -557.189484 12.543253 BFGS: 347 16:05:09 -557.431530 11.153129 BFGS: 348 16:05:09 -557.722011 9.852235 BFGS: 349 16:05:09 -557.916426 9.234006 BFGS: 350 16:05:10 -558.053264 8.068199 BFGS: 351 16:05:10 -558.163295 7.490949 BFGS: 352 16:05:10 -558.241506 6.793465 BFGS: 353 16:05:10 -558.300707 6.435767 BFGS: 354 16:05:11 -558.348872 6.126399 BFGS: 355 16:05:11 -558.396513 5.958990 BFGS: 356 16:05:11 -558.445595 5.787424 BFGS: 357 16:05:12 -558.504136 5.572356 BFGS: 358 16:05:12 -558.558779 5.217137 BFGS: 359 16:05:12 -558.625479 4.498473 BFGS: 360 16:05:12 -558.686629 3.939519 BFGS: 361 16:05:13 -558.765458 3.960635 BFGS: 362 16:05:13 -558.842850 4.163259 BFGS: 363 16:05:13 -558.934494 4.527413 BFGS: 364 16:05:14 -559.012090 4.758021 BFGS: 365 16:05:14 -559.070163 4.682636 BFGS: 366 16:05:15 -559.109568 5.182974 BFGS: 367 16:05:15 -559.158306 5.935107 BFGS: 368 16:05:15 -559.201010 6.305798 BFGS: 369 16:05:16 -559.244219 6.462847 BFGS: 370 16:05:16 -559.287575 6.502506 BFGS: 371 16:05:17 -559.332444 6.461309 BFGS: 372 16:05:17 -559.376414 6.409735 BFGS: 373 16:05:17 -559.422437 6.317181 BFGS: 374 16:05:18 -559.467727 6.244573 BFGS: 375 16:05:19 -559.515411 6.144405 BFGS: 376 16:05:19 -559.561731 6.171674 BFGS: 377 16:05:19 -559.611202 6.368960 BFGS: 378 16:05:20 -559.658921 6.607917 BFGS: 379 16:05:20 -559.710974 6.807761 BFGS: 380 16:05:21 -559.760810 7.054347 BFGS: 381 16:05:21 -559.815665 7.259051 BFGS: 382 16:05:21 -559.868451 7.513027 BFGS: 383 16:05:22 -559.926010 7.733167 BFGS: 384 16:05:22 -559.983026 7.988714 BFGS: 385 16:05:22 -560.044206 8.222909 BFGS: 386 16:05:23 -560.104993 8.475532 BFGS: 387 16:05:23 -560.170220 8.703984 BFGS: 388 16:05:23 -560.234483 8.950255 BFGS: 389 16:05:24 -560.304197 9.170831 BFGS: 390 16:05:24 -560.371934 9.392356 BFGS: 391 16:05:24 -560.446000 9.786708 BFGS: 392 16:05:24 -560.514296 10.175666 BFGS: 393 16:05:25 -560.592657 10.650244 BFGS: 394 16:05:25 -560.658058 11.031362 BFGS: 395 16:05:25 -560.742717 11.571685 BFGS: 396 16:05:26 -560.808044 11.887583 BFGS: 397 16:05:26 -560.922907 12.453328 BFGS: 398 16:05:26 -561.009457 12.543129 BFGS: 399 16:05:27 -561.186087 12.568376 BFGS: 400 16:05:27 -561.443328 12.158422 BFGS: 401 16:05:27 -561.704001 11.287918 BFGS: 402 16:05:28 -562.003066 10.495214 BFGS: 403 16:05:28 -562.243371 11.400485 BFGS: 404 16:05:28 -562.407568 12.543329 BFGS: 405 16:05:29 -562.537227 12.501195 BFGS: 406 16:05:29 -562.660904 12.474886 BFGS: 407 16:05:29 -562.750173 11.807688 BFGS: 408 16:05:29 -562.850605 11.682380 BFGS: 409 16:05:30 -562.958489 11.991346 BFGS: 410 16:05:30 -563.047569 12.637035 BFGS: 411 16:05:30 -563.133786 12.855063 BFGS: 412 16:05:31 -563.255241 13.193518 BFGS: 413 16:05:31 -563.413125 13.292361 BFGS: 414 16:05:31 -563.575944 13.605785 BFGS: 415 16:05:32 -563.750745 13.962274 BFGS: 416 16:05:32 -563.933289 14.337041 BFGS: 417 16:05:32 -564.128127 14.650548 BFGS: 418 16:05:33 -564.334690 14.873657 BFGS: 419 16:05:33 -564.562610 14.777389 BFGS: 420 16:05:33 -564.797202 14.487040 BFGS: 421 16:05:34 -565.059844 13.402222 BFGS: 422 16:05:34 -565.302586 12.782344 BFGS: 423 16:05:34 -565.566399 12.822673 BFGS: 424 16:05:34 -565.786659 12.521961 BFGS: 425 16:05:35 -566.023745 11.905041 BFGS: 426 16:05:35 -566.215164 11.121816 BFGS: 427 16:05:35 -566.399824 10.074726 BFGS: 428 16:05:36 -566.558125 8.945276 BFGS: 429 16:05:36 -566.705680 7.673382 BFGS: 430 16:05:36 -566.833593 6.387691 BFGS: 431 16:05:37 -566.948815 5.818694 BFGS: 432 16:05:37 -567.047117 6.246708 BFGS: 433 16:05:38 -567.129524 6.196369 BFGS: 434 16:05:38 -567.184013 5.987215 BFGS: 435 16:05:38 -567.235925 5.834280 BFGS: 436 16:05:39 -567.266744 5.664242 BFGS: 437 16:05:39 -567.288429 5.469065 BFGS: 438 16:05:39 -567.311496 5.147342 BFGS: 439 16:05:40 -567.331655 4.855775 BFGS: 440 16:05:40 -567.346764 4.426026 BFGS: 441 16:05:40 -567.360517 4.083312 BFGS: 442 16:05:41 -567.374621 3.548150 BFGS: 443 16:05:41 -567.386957 3.409976 BFGS: 444 16:05:42 -567.396177 3.254435 BFGS: 445 16:05:42 -567.405425 3.466107 BFGS: 446 16:05:43 -567.418910 3.526297 BFGS: 447 16:05:43 -567.435306 3.303721 BFGS: 448 16:05:43 -567.451623 2.938746 BFGS: 449 16:05:44 -567.468492 2.922771 BFGS: 450 16:05:44 -567.492169 3.066452 BFGS: 451 16:05:44 -567.516391 3.087154 BFGS: 452 16:05:45 -567.541155 3.088481 BFGS: 453 16:05:45 -567.567140 3.020430 BFGS: 454 16:05:46 -567.594107 2.905618 BFGS: 455 16:05:46 -567.621932 2.739028 BFGS: 456 16:05:46 -567.650442 2.530147 BFGS: 457 16:05:47 -567.679361 2.296653 BFGS: 458 16:05:47 -567.708184 2.036891 BFGS: 459 16:05:48 -567.736951 1.807535 BFGS: 460 16:05:48 -567.764780 1.636829 BFGS: 461 16:05:48 -567.791738 1.486289 BFGS: 462 16:05:49 -567.816813 1.443744 BFGS: 463 16:05:49 -567.840029 1.372170 BFGS: 464 16:05:50 -567.860062 1.279119 BFGS: 465 16:05:50 -567.877190 1.172234 BFGS: 466 16:05:50 -567.889384 1.066607 BFGS: 467 16:05:51 -567.896318 1.046816 BFGS: 468 16:05:51 -567.898161 1.160252 BFGS: 469 16:05:51 -567.900993 1.120397 BFGS: 470 16:05:51 -567.907111 1.077940 BFGS: 471 16:05:51 -567.909707 1.030382 BFGS: 472 16:05:52 -567.913849 0.856026 BFGS: 473 16:05:52 -567.919030 0.710257 BFGS: 474 16:05:52 -567.923068 0.501818 BFGS: 475 16:05:52 -567.925175 0.446805 BFGS: 476 16:05:52 -567.926335 0.314472 BFGS: 477 16:05:53 -567.927210 0.277633 BFGS: 478 16:05:53 -567.927846 0.241417 BFGS: 479 16:05:54 -567.928188 0.231626 BFGS: 480 16:05:54 -567.928363 0.235526 BFGS: 481 16:05:54 -567.928503 0.236697 BFGS: 482 16:05:55 -567.928597 0.255835 BFGS: 483 16:05:55 -567.928670 0.272746 BFGS: 484 16:05:55 -567.928724 0.286938 BFGS: 485 16:05:56 -567.928778 0.285400 BFGS: 486 16:05:56 -567.928835 0.268302 BFGS: 487 16:05:56 -567.928900 0.228791 BFGS: 488 16:05:57 -567.928965 0.208605 BFGS: 489 16:05:57 -567.929024 0.206470 BFGS: 490 16:05:57 -567.929079 0.213338 BFGS: 491 16:05:58 -567.929149 0.225329 BFGS: 492 16:05:58 -567.929259 0.236997 BFGS: 493 16:05:58 -567.929434 0.232600 BFGS: 494 16:05:59 -567.929670 0.191260 BFGS: 495 16:05:59 -567.929908 0.155170 BFGS: 496 16:05:59 -567.930072 0.117311 BFGS: 497 16:06:00 -567.930150 0.066537 BFGS: 498 16:06:00 -567.930179 0.031811 BFGS: 499 16:06:01 -567.930187 0.018575 BFGS: 500 16:06:01 -567.930189 0.007991 BFGS: 501 16:06:01 -567.930190 0.005747 BFGS: 502 16:06:02 -567.930190 0.004188 BFGS: 503 16:06:02 -567.930191 0.002643 BFGS: 504 16:06:03 -567.930191 0.002227 BFGS: 505 16:06:03 -567.930191 0.001354 BFGS: 506 16:06:03 -567.930191 0.000819 BFGS: 507 16:06:04 -567.930191 0.000337 BFGS: 508 16:06:04 -567.930191 0.000174 BFGS: 509 16:06:04 -567.930191 0.000108 BFGS: 510 16:06:04 -567.930191 0.000059 BFGS: 511 16:06:05 -567.930191 0.000030 BFGS: 512 16:06:05 -567.930191 0.000015 BFGS: 513 16:06:06 -567.930191 0.000014 BFGS: 514 16:06:06 -567.930191 0.000007 BFGS: 515 16:06:06 -567.930191 0.000004 BFGS: 516 16:06:07 -567.930191 0.000003 BFGS: 517 16:06:07 -567.930191 0.000002 BFGS: 518 16:06:08 -567.930191 0.000001 BFGS: 519 16:06:08 -567.930191 0.000001 BFGS: 520 16:06:09 -567.930191 0.000001 BFGS: 521 16:06:09 -567.930191 0.000001 BFGS: 522 16:06:09 -567.930191 0.000000 BFGS: 523 16:06:10 -567.930191 0.000000 BFGS: 524 16:06:10 -567.930191 0.000000 BFGS: 525 16:06:10 -567.930191 0.000000 BFGS: 526 16:06:11 -567.930191 0.000000 BFGS: 527 16:06:11 -567.930191 0.000000 BFGS: 528 16:06:11 -567.930191 0.000000 BFGS: 529 16:06:12 -567.930191 0.000000 BFGS: 530 16:06:12 -567.930191 0.000000 BFGS: 531 16:06:12 -567.930191 0.000000 BFGS: 532 16:06:13 -567.930191 0.000000 BFGS: 533 16:06:13 -567.930191 0.000000 BFGS: 534 16:06:13 -567.930191 0.000000 BFGS: 535 16:06:14 -567.930191 0.000000 Minimization converged after 535 steps. Maximum force component: 8.432606959929421e-09 eV/Angstrom Maximum stress component: 1.9548528136885586e-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([[4.467785474599738, -1.7726399858669317, -0.9711909463643417], [1.838661244944337, 2.238534288841033, -1.0700754858637567], [-0.05115655510830941, 3.4556321837182313, 3.89391985188401]]) forces = [[-1.78559892e-09 1.72331819e-09 -2.31399937e-09] [ 2.58766388e-09 -6.95814383e-09 1.98629226e-09] [-5.29047622e-09 2.92103538e-10 4.17348111e-11] [ 4.95754848e-09 -2.15132134e-09 4.04539355e-09] [-2.54112576e-09 7.59933891e-09 -2.94906284e-09] [-2.68173133e-09 3.20565845e-09 -5.68166196e-09] [ 5.65445701e-09 4.32497762e-09 4.13443653e-10] [-8.43260696e-09 -3.95305888e-09 -3.53849313e-09] [-3.47951110e-09 -2.08187234e-09 7.35173485e-11] [-6.32925958e-09 5.32376734e-09 -2.22633289e-09] [ 3.58377877e-09 3.93371799e-09 -4.14250288e-09] [-6.85378464e-09 -8.02984053e-09 7.61858141e-09] [ 2.69525015e-09 1.81480873e-09 4.05587831e-09] [ 6.82060371e-09 8.71452785e-10 -3.11707242e-09] [-3.14886680e-09 4.44994985e-09 9.09294326e-10] [ 2.30959253e-09 -3.51095718e-09 2.16934104e-09] [ 5.70531317e-09 -4.84584690e-09 -8.23933767e-10] [ 6.22876354e-09 -2.00802993e-09 3.47958744e-09]] stress = [-1.17205258e-10 3.16149330e-11 -1.95485281e-10 -1.90871384e-10 1.71661398e-10 -3.76427291e-11] energy per atom = -31.551677266112197 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0