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 14:58:07 -133.345042 38.863085 BFGS: 1 14:58:08 -143.781802 29.532195 BFGS: 2 14:58:08 -148.388150 22.436695 BFGS: 3 14:58:08 -151.287918 16.270380 BFGS: 4 14:58:08 -153.602720 12.363212 BFGS: 5 14:58:08 -155.926508 8.185578 BFGS: 6 14:58:08 -158.167760 6.528347 BFGS: 7 14:58:08 -160.284636 7.328166 BFGS: 8 14:58:08 -162.359879 7.979329 BFGS: 9 14:58:08 -164.398557 8.673544 BFGS: 10 14:58:08 -166.487659 9.159724 BFGS: 11 14:58:08 -168.371997 8.510382 BFGS: 12 14:58:08 -170.150281 8.500461 BFGS: 13 14:58:09 -171.778755 8.906959 BFGS: 14 14:58:09 -173.296872 9.339824 BFGS: 15 14:58:09 -174.799943 9.723561 BFGS: 16 14:58:09 -176.320225 10.087500 BFGS: 17 14:58:09 -177.861917 10.411141 BFGS: 18 14:58:09 -179.367566 11.135544 BFGS: 19 14:58:09 -180.838289 12.011264 BFGS: 20 14:58:09 -182.277543 13.179113 BFGS: 21 14:58:09 -183.720816 13.691883 BFGS: 22 14:58:09 -185.156531 14.619538 BFGS: 23 14:58:09 -186.604123 15.366015 BFGS: 24 14:58:09 -188.040658 16.603552 BFGS: 25 14:58:09 -189.478638 17.960050 BFGS: 26 14:58:09 -190.888676 18.932861 BFGS: 27 14:58:09 -192.299700 19.889782 BFGS: 28 14:58:09 -193.699006 21.500970 BFGS: 29 14:58:09 -195.099405 25.037456 BFGS: 30 14:58:09 -196.492331 28.864414 BFGS: 31 14:58:09 -197.879027 32.836718 BFGS: 32 14:58:09 -199.253692 37.203131 BFGS: 33 14:58:09 -200.611154 41.073041 BFGS: 34 14:58:10 -201.946235 46.219234 BFGS: 35 14:58:10 -203.266047 49.098187 BFGS: 36 14:58:10 -204.556599 54.328001 BFGS: 37 14:58:10 -205.829590 56.842188 BFGS: 38 14:58:10 -207.075394 60.420299 BFGS: 39 14:58:10 -208.293472 62.698604 BFGS: 40 14:58:10 -209.515570 64.107702 BFGS: 41 14:58:10 -210.754374 65.589628 BFGS: 42 14:58:10 -212.008749 66.405854 BFGS: 43 14:58:10 -213.277737 67.106671 BFGS: 44 14:58:10 -214.550625 67.483594 BFGS: 45 14:58:10 -215.831295 67.661097 BFGS: 46 14:58:10 -217.109349 67.706732 BFGS: 47 14:58:10 -218.390886 67.596617 BFGS: 48 14:58:10 -219.669119 67.460016 BFGS: 49 14:58:10 -220.946795 67.192371 BFGS: 50 14:58:10 -222.221735 66.944382 BFGS: 51 14:58:10 -223.492493 66.574165 BFGS: 52 14:58:10 -224.759399 66.235913 BFGS: 53 14:58:10 -226.021529 65.822717 BFGS: 54 14:58:11 -227.276697 65.434371 BFGS: 55 14:58:11 -228.531117 65.113489 BFGS: 56 14:58:11 -229.775934 64.589289 BFGS: 57 14:58:11 -231.021061 64.413840 BFGS: 58 14:58:12 -232.264802 65.622447 BFGS: 59 14:58:12 -233.505424 69.635261 BFGS: 60 14:58:12 -234.754494 73.729849 BFGS: 61 14:58:12 -235.998111 78.126365 BFGS: 62 14:58:13 -237.247519 82.478880 BFGS: 63 14:58:13 -238.497812 87.190016 BFGS: 64 14:58:13 -239.747581 91.431702 BFGS: 65 14:58:13 -240.996548 96.523514 BFGS: 66 14:58:13 -242.244454 101.066066 BFGS: 67 14:58:13 -243.486761 105.455851 BFGS: 68 14:58:14 -244.731362 109.851204 BFGS: 69 14:58:14 -245.991124 114.740135 BFGS: 70 14:58:14 -247.245755 118.471390 BFGS: 71 14:58:14 -248.523816 123.289527 BFGS: 72 14:58:14 -249.812510 127.244506 BFGS: 73 14:58:14 -251.107053 132.355761 BFGS: 74 14:58:15 -252.413227 136.162398 BFGS: 75 14:58:15 -253.720456 141.292697 BFGS: 76 14:58:15 -255.022362 145.029388 BFGS: 77 14:58:15 -256.362834 148.780048 BFGS: 78 14:58:15 -257.732888 152.128619 BFGS: 79 14:58:16 -259.152071 154.690380 BFGS: 80 14:58:16 -260.603330 156.778652 BFGS: 81 14:58:16 -262.069665 158.916902 BFGS: 82 14:58:16 -263.531946 158.823195 BFGS: 83 14:58:16 -264.955197 160.276632 BFGS: 84 14:58:17 -266.367233 160.436050 BFGS: 85 14:58:17 -267.794164 159.822738 BFGS: 86 14:58:17 -269.222684 159.398279 BFGS: 87 14:58:17 -270.662017 158.219962 BFGS: 88 14:58:17 -272.100799 157.153089 BFGS: 89 14:58:17 -273.545569 155.648232 BFGS: 90 14:58:18 -274.996542 154.296198 BFGS: 91 14:58:18 -276.462170 153.040295 BFGS: 92 14:58:18 -277.960162 151.820518 BFGS: 93 14:58:18 -279.490961 150.995341 BFGS: 94 14:58:18 -281.070612 150.141313 BFGS: 95 14:58:18 -282.686654 149.704912 BFGS: 96 14:58:18 -284.345562 149.049130 BFGS: 97 14:58:19 -286.039207 148.879705 BFGS: 98 14:58:19 -287.767181 148.458481 BFGS: 99 14:58:19 -289.535319 148.240269 BFGS: 100 14:58:19 -291.301063 148.293760 BFGS: 101 14:58:19 -293.108913 148.197323 BFGS: 102 14:58:20 -294.927570 147.923352 BFGS: 103 14:58:20 -296.807461 148.055570 BFGS: 104 14:58:20 -298.708361 147.149270 BFGS: 105 14:58:20 -300.654963 146.485216 BFGS: 106 14:58:21 -302.643811 145.117441 BFGS: 107 14:58:21 -304.657300 143.213477 BFGS: 108 14:58:21 -306.742116 140.796637 BFGS: 109 14:58:21 -308.820590 138.453194 BFGS: 110 14:58:22 -311.007038 135.357676 BFGS: 111 14:58:22 -313.213535 131.573687 BFGS: 112 14:58:22 -315.521839 128.572508 BFGS: 113 14:58:22 -317.903595 123.900483 BFGS: 114 14:58:22 -320.458783 122.380242 BFGS: 115 14:58:23 -323.186633 122.420665 BFGS: 116 14:58:23 -326.110903 123.619460 BFGS: 117 14:58:23 -329.163104 122.519247 BFGS: 118 14:58:23 -332.366114 123.412362 BFGS: 119 14:58:23 -335.619405 119.415739 BFGS: 120 14:58:24 -338.997974 120.028926 BFGS: 121 14:58:24 -342.291463 114.209605 BFGS: 122 14:58:24 -345.797995 109.297620 BFGS: 123 14:58:24 -349.263851 107.415437 BFGS: 124 14:58:25 -352.729479 100.324430 BFGS: 125 14:58:25 -356.319076 96.877610 BFGS: 126 14:58:25 -359.931759 91.918029 BFGS: 127 14:58:25 -363.521373 90.261129 BFGS: 128 14:58:26 -367.298393 89.594588 BFGS: 129 14:58:26 -371.307804 88.105253 BFGS: 130 14:58:26 -375.384959 86.765380 BFGS: 131 14:58:26 -379.946127 84.602294 BFGS: 132 14:58:27 -385.143801 82.146870 BFGS: 133 14:58:27 -390.648152 78.905112 BFGS: 134 14:58:27 -395.662904 75.748108 BFGS: 135 14:58:27 -400.507684 75.609629 BFGS: 136 14:58:28 -404.787170 73.944433 BFGS: 137 14:58:28 -408.770686 73.344934 BFGS: 138 14:58:28 -412.423826 72.104666 BFGS: 139 14:58:29 -415.900346 71.326125 BFGS: 140 14:58:29 -419.250475 70.431391 BFGS: 141 14:58:29 -422.551311 69.554541 BFGS: 142 14:58:29 -425.859160 68.921515 BFGS: 143 14:58:30 -429.321427 69.474544 BFGS: 144 14:58:30 -432.979297 68.046505 BFGS: 145 14:58:30 -437.322471 68.581768 BFGS: 146 14:58:30 -442.258254 64.055427 BFGS: 147 14:58:31 -447.126754 62.744032 BFGS: 148 14:58:31 -451.656408 59.171508 BFGS: 149 14:58:31 -455.826952 56.997693 BFGS: 150 14:58:32 -459.748370 53.934062 BFGS: 151 14:58:32 -463.371731 52.013331 BFGS: 152 14:58:32 -466.785774 48.736371 BFGS: 153 14:58:32 -470.084887 46.186770 BFGS: 154 14:58:32 -473.118799 43.500726 BFGS: 155 14:58:33 -476.157451 40.550126 BFGS: 156 14:58:33 -478.996319 37.829293 BFGS: 157 14:58:33 -481.757360 36.050919 BFGS: 158 14:58:34 -484.386965 35.615780 BFGS: 159 14:58:34 -486.917419 35.075896 BFGS: 160 14:58:34 -489.354564 34.613172 BFGS: 161 14:58:34 -491.687471 34.127008 BFGS: 162 14:58:35 -493.955464 33.682336 BFGS: 163 14:58:35 -496.114764 33.263859 BFGS: 164 14:58:35 -498.227531 32.850532 BFGS: 165 14:58:36 -500.234174 32.481330 BFGS: 166 14:58:36 -502.196498 32.079311 BFGS: 167 14:58:36 -504.071899 31.710271 BFGS: 168 14:58:36 -505.891975 31.271077 BFGS: 169 14:58:37 -507.636618 30.855693 BFGS: 170 14:58:37 -509.328988 30.325328 BFGS: 171 14:58:37 -510.948109 29.826801 BFGS: 172 14:58:38 -512.524586 29.140144 BFGS: 173 14:58:38 -514.019368 28.465141 BFGS: 174 14:58:38 -515.477549 27.543585 BFGS: 175 14:58:38 -516.858062 26.452695 BFGS: 176 14:58:39 -518.163001 25.147181 BFGS: 177 14:58:39 -519.419608 23.345310 BFGS: 178 14:58:39 -520.562293 21.254049 BFGS: 179 14:58:40 -521.633726 18.498805 BFGS: 180 14:58:40 -522.567951 16.404215 BFGS: 181 14:58:40 -523.409067 14.535256 BFGS: 182 14:58:40 -524.124119 12.711653 BFGS: 183 14:58:40 -524.774035 12.542909 BFGS: 184 14:58:40 -525.337724 12.917821 BFGS: 185 14:58:40 -525.803291 13.084310 BFGS: 186 14:58:40 -526.249681 13.254586 BFGS: 187 14:58:40 -526.714271 13.057657 BFGS: 188 14:58:41 -527.214572 12.160596 BFGS: 189 14:58:41 -527.713562 10.663070 BFGS: 190 14:58:41 -528.282177 9.565106 BFGS: 191 14:58:41 -528.827361 11.425287 BFGS: 192 14:58:41 -529.302269 10.328567 BFGS: 193 14:58:41 -529.765565 13.069286 BFGS: 194 14:58:42 -530.279164 11.281963 BFGS: 195 14:58:42 -530.670177 11.249332 BFGS: 196 14:58:42 -530.951427 10.095805 BFGS: 197 14:58:42 -531.211567 11.991457 BFGS: 198 14:58:42 -531.517714 12.034698 BFGS: 199 14:58:43 -531.817703 11.271568 BFGS: 200 14:58:43 -532.170563 10.517777 BFGS: 201 14:58:43 -532.434367 10.879608 BFGS: 202 14:58:43 -532.714933 11.006518 BFGS: 203 14:58:43 -532.927284 11.062142 BFGS: 204 14:58:43 -533.170178 10.908055 BFGS: 205 14:58:43 -533.371672 10.702157 BFGS: 206 14:58:44 -533.586981 10.375210 BFGS: 207 14:58:44 -533.789254 9.964049 BFGS: 208 14:58:44 -533.996354 10.448927 BFGS: 209 14:58:44 -534.195630 11.001712 BFGS: 210 14:58:44 -534.398913 11.486534 BFGS: 211 14:58:44 -534.590623 11.927471 BFGS: 212 14:58:44 -534.790574 12.200782 BFGS: 213 14:58:45 -534.968943 12.647271 BFGS: 214 14:58:45 -535.177117 12.881096 BFGS: 215 14:58:45 -535.326840 14.878366 BFGS: 216 14:58:45 -535.557179 13.813681 BFGS: 217 14:58:45 -535.819399 13.208395 BFGS: 218 14:58:45 -536.262719 13.160076 BFGS: 219 14:58:45 -536.618540 12.029463 BFGS: 220 14:58:46 -536.953608 12.069253 BFGS: 221 14:58:46 -537.300938 12.241249 BFGS: 222 14:58:46 -537.630452 12.161716 BFGS: 223 14:58:46 -537.962580 12.223972 BFGS: 224 14:58:46 -538.229141 11.571239 BFGS: 225 14:58:46 -538.492664 10.435929 BFGS: 226 14:58:46 -538.671891 10.486115 BFGS: 227 14:58:47 -538.867890 8.770100 BFGS: 228 14:58:47 -539.097142 12.264229 BFGS: 229 14:58:47 -539.355324 12.280825 BFGS: 230 14:58:47 -539.609687 12.358618 BFGS: 231 14:58:47 -539.846333 12.265220 BFGS: 232 14:58:48 -540.078246 12.927134 BFGS: 233 14:58:48 -540.303464 13.494721 BFGS: 234 14:58:48 -540.529678 14.014282 BFGS: 235 14:58:48 -540.753654 14.385815 BFGS: 236 14:58:49 -540.980142 14.695535 BFGS: 237 14:58:49 -541.205901 14.791694 BFGS: 238 14:58:49 -541.435266 14.775177 BFGS: 239 14:58:49 -541.660237 14.523507 BFGS: 240 14:58:49 -541.884183 14.111731 BFGS: 241 14:58:49 -542.092691 13.482209 BFGS: 242 14:58:49 -542.299329 12.648623 BFGS: 243 14:58:50 -542.468856 11.809869 BFGS: 244 14:58:50 -542.656170 10.595478 BFGS: 245 14:58:50 -542.795606 9.905196 BFGS: 246 14:58:50 -542.960279 9.856536 BFGS: 247 14:58:51 -543.114855 9.774473 BFGS: 248 14:58:51 -543.280169 9.952869 BFGS: 249 14:58:51 -543.446736 9.821370 BFGS: 250 14:58:51 -543.610472 9.877725 BFGS: 251 14:58:52 -543.771887 9.717172 BFGS: 252 14:58:52 -543.922684 9.628815 BFGS: 253 14:58:52 -544.064147 9.430650 BFGS: 254 14:58:52 -544.192203 9.267481 BFGS: 255 14:58:53 -544.307012 9.116290 BFGS: 256 14:58:53 -544.408033 10.266105 BFGS: 257 14:58:53 -544.494727 11.477967 BFGS: 258 14:58:53 -544.573796 12.696769 BFGS: 259 14:58:54 -544.640162 13.414760 BFGS: 260 14:58:54 -544.724555 13.937102 BFGS: 261 14:58:54 -544.831441 13.439594 BFGS: 262 14:58:55 -544.939566 13.511616 BFGS: 263 14:58:55 -545.052421 12.796017 BFGS: 264 14:58:55 -545.161595 12.794709 BFGS: 265 14:58:55 -545.275700 12.683921 BFGS: 266 14:58:56 -545.391377 12.707593 BFGS: 267 14:58:56 -545.508807 12.761085 BFGS: 268 14:58:56 -545.627903 12.809642 BFGS: 269 14:58:56 -545.746862 12.888703 BFGS: 270 14:58:56 -545.866331 12.930615 BFGS: 271 14:58:57 -545.984627 13.001260 BFGS: 272 14:58:57 -546.102708 13.020928 BFGS: 273 14:58:57 -546.217149 13.068136 BFGS: 274 14:58:57 -546.329801 13.070802 BFGS: 275 14:58:57 -546.439976 13.098426 BFGS: 276 14:58:58 -546.548524 13.104969 BFGS: 277 14:58:58 -546.656831 13.124109 BFGS: 278 14:58:59 -546.764097 13.147476 BFGS: 279 14:58:59 -546.872677 13.171912 BFGS: 280 14:58:59 -546.981037 13.210689 BFGS: 281 14:59:00 -547.091918 13.246636 BFGS: 282 14:59:00 -547.203393 13.296535 BFGS: 283 14:59:01 -547.317689 13.352137 BFGS: 284 14:59:01 -547.432590 13.417746 BFGS: 285 14:59:01 -547.551498 13.471524 BFGS: 286 14:59:01 -547.670713 13.540405 BFGS: 287 14:59:02 -547.794442 13.585555 BFGS: 288 14:59:02 -547.918264 13.642094 BFGS: 289 14:59:02 -548.046891 13.653629 BFGS: 290 14:59:02 -548.174283 13.681385 BFGS: 291 14:59:02 -548.307981 13.616543 BFGS: 292 14:59:03 -548.435746 13.616928 BFGS: 293 14:59:03 -548.574983 13.404748 BFGS: 294 14:59:03 -548.699743 13.387160 BFGS: 295 14:59:03 -548.839950 13.451027 BFGS: 296 14:59:04 -548.967851 13.426012 BFGS: 297 14:59:04 -549.105067 13.624963 BFGS: 298 14:59:04 -549.241621 13.681194 BFGS: 299 14:59:04 -549.381348 13.837180 BFGS: 300 14:59:05 -549.528321 13.923299 BFGS: 301 14:59:05 -549.672952 14.031034 BFGS: 302 14:59:05 -549.831181 14.103802 BFGS: 303 14:59:05 -549.977140 14.124009 BFGS: 304 14:59:05 -550.142990 14.162023 BFGS: 305 14:59:05 -550.290181 14.076294 BFGS: 306 14:59:05 -550.453253 14.027060 BFGS: 307 14:59:05 -550.603477 13.853013 BFGS: 308 14:59:05 -550.760692 13.677926 BFGS: 309 14:59:05 -550.910564 13.417269 BFGS: 310 14:59:05 -551.062765 13.129633 BFGS: 311 14:59:06 -551.210178 12.800005 BFGS: 312 14:59:06 -551.359469 12.400930 BFGS: 313 14:59:06 -551.505650 12.010093 BFGS: 314 14:59:06 -551.653470 11.521470 BFGS: 315 14:59:06 -551.799277 11.084488 BFGS: 316 14:59:06 -551.947916 10.520466 BFGS: 317 14:59:06 -552.093658 10.043574 BFGS: 318 14:59:06 -552.244619 9.431794 BFGS: 319 14:59:06 -552.390085 8.902545 BFGS: 320 14:59:06 -552.543962 8.477571 BFGS: 321 14:59:06 -552.690299 8.623141 BFGS: 322 14:59:06 -552.846149 8.689879 BFGS: 323 14:59:07 -552.996012 8.843775 BFGS: 324 14:59:07 -553.153896 8.937025 BFGS: 325 14:59:07 -553.308511 9.093126 BFGS: 326 14:59:07 -553.469556 9.238898 BFGS: 327 14:59:07 -553.629635 9.641691 BFGS: 328 14:59:08 -553.794543 10.040658 BFGS: 329 14:59:08 -553.959784 10.467229 BFGS: 330 14:59:08 -554.129935 10.872587 BFGS: 331 14:59:08 -554.301039 11.310424 BFGS: 332 14:59:08 -554.477405 11.699561 BFGS: 333 14:59:08 -554.654321 12.135186 BFGS: 334 14:59:09 -554.837446 12.472517 BFGS: 335 14:59:09 -555.021296 12.886095 BFGS: 336 14:59:09 -555.211834 13.151624 BFGS: 337 14:59:09 -555.403902 13.498886 BFGS: 338 14:59:10 -555.603778 13.668613 BFGS: 339 14:59:10 -555.806208 13.901038 BFGS: 340 14:59:10 -556.017493 13.908535 BFGS: 341 14:59:10 -556.231548 13.967936 BFGS: 342 14:59:10 -556.454841 13.697553 BFGS: 343 14:59:11 -556.672120 13.504363 BFGS: 344 14:59:11 -556.878798 13.086048 BFGS: 345 14:59:11 -557.026103 13.546304 BFGS: 346 14:59:11 -557.189483 12.543292 BFGS: 347 14:59:11 -557.431534 11.153030 BFGS: 348 14:59:11 -557.722018 9.852238 BFGS: 349 14:59:12 -557.916433 9.233916 BFGS: 350 14:59:12 -558.053267 8.068154 BFGS: 351 14:59:12 -558.163297 7.490891 BFGS: 352 14:59:12 -558.241507 6.793442 BFGS: 353 14:59:12 -558.300708 6.435736 BFGS: 354 14:59:13 -558.348873 6.126413 BFGS: 355 14:59:13 -558.396514 5.958982 BFGS: 356 14:59:13 -558.445596 5.787465 BFGS: 357 14:59:13 -558.504137 5.572345 BFGS: 358 14:59:14 -558.558780 5.217138 BFGS: 359 14:59:14 -558.625481 4.498443 BFGS: 360 14:59:14 -558.686631 3.939464 BFGS: 361 14:59:14 -558.765460 3.960641 BFGS: 362 14:59:14 -558.842853 4.163258 BFGS: 363 14:59:15 -558.934498 4.527435 BFGS: 364 14:59:15 -559.012093 4.758040 BFGS: 365 14:59:15 -559.070165 4.682622 BFGS: 366 14:59:15 -559.109570 5.183011 BFGS: 367 14:59:15 -559.158308 5.935115 BFGS: 368 14:59:16 -559.201011 6.305797 BFGS: 369 14:59:16 -559.244221 6.462844 BFGS: 370 14:59:16 -559.287576 6.502503 BFGS: 371 14:59:16 -559.332445 6.461306 BFGS: 372 14:59:16 -559.376416 6.409733 BFGS: 373 14:59:16 -559.422438 6.317179 BFGS: 374 14:59:17 -559.467728 6.244572 BFGS: 375 14:59:17 -559.515412 6.144405 BFGS: 376 14:59:17 -559.561732 6.171682 BFGS: 377 14:59:17 -559.611203 6.368969 BFGS: 378 14:59:17 -559.658922 6.607925 BFGS: 379 14:59:18 -559.710975 6.807769 BFGS: 380 14:59:18 -559.760811 7.054356 BFGS: 381 14:59:18 -559.815666 7.259059 BFGS: 382 14:59:18 -559.868452 7.513036 BFGS: 383 14:59:18 -559.926011 7.733175 BFGS: 384 14:59:18 -559.983027 7.988724 BFGS: 385 14:59:18 -560.044207 8.222919 BFGS: 386 14:59:19 -560.104994 8.475543 BFGS: 387 14:59:19 -560.170221 8.703994 BFGS: 388 14:59:19 -560.234484 8.950267 BFGS: 389 14:59:19 -560.304198 9.170842 BFGS: 390 14:59:19 -560.371935 9.392369 BFGS: 391 14:59:19 -560.446002 9.786722 BFGS: 392 14:59:20 -560.514297 10.175680 BFGS: 393 14:59:20 -560.592658 10.650255 BFGS: 394 14:59:20 -560.658059 11.031371 BFGS: 395 14:59:20 -560.742719 11.571689 BFGS: 396 14:59:20 -560.808046 11.887585 BFGS: 397 14:59:21 -560.922910 12.453318 BFGS: 398 14:59:21 -561.009461 12.543106 BFGS: 399 14:59:21 -561.186092 12.568345 BFGS: 400 14:59:21 -561.443333 12.158386 BFGS: 401 14:59:21 -561.704006 11.287848 BFGS: 402 14:59:22 -562.003075 10.495255 BFGS: 403 14:59:22 -562.243374 11.400493 BFGS: 404 14:59:22 -562.407574 12.543441 BFGS: 405 14:59:22 -562.537228 12.501249 BFGS: 406 14:59:22 -562.660912 12.474797 BFGS: 407 14:59:23 -562.750178 11.807612 BFGS: 408 14:59:23 -562.850609 11.682443 BFGS: 409 14:59:23 -562.958495 11.991440 BFGS: 410 14:59:23 -563.047574 12.637146 BFGS: 411 14:59:24 -563.133787 12.855094 BFGS: 412 14:59:24 -563.255245 13.193461 BFGS: 413 14:59:24 -563.413135 13.292240 BFGS: 414 14:59:24 -563.575957 13.605636 BFGS: 415 14:59:24 -563.750759 13.962099 BFGS: 416 14:59:25 -563.933304 14.336859 BFGS: 417 14:59:25 -564.128142 14.650355 BFGS: 418 14:59:25 -564.334706 14.873452 BFGS: 419 14:59:25 -564.562626 14.777181 BFGS: 420 14:59:25 -564.797219 14.486821 BFGS: 421 14:59:26 -565.059861 13.402035 BFGS: 422 14:59:26 -565.302604 12.782359 BFGS: 423 14:59:26 -565.566416 12.822658 BFGS: 424 14:59:26 -565.786676 12.521921 BFGS: 425 14:59:26 -566.023761 11.904981 BFGS: 426 14:59:27 -566.215178 11.121746 BFGS: 427 14:59:27 -566.399837 10.074640 BFGS: 428 14:59:27 -566.558135 8.945192 BFGS: 429 14:59:27 -566.705690 7.673283 BFGS: 430 14:59:28 -566.833601 6.387605 BFGS: 431 14:59:28 -566.948823 5.818722 BFGS: 432 14:59:28 -567.047123 6.246707 BFGS: 433 14:59:28 -567.129530 6.196422 BFGS: 434 14:59:28 -567.184016 5.987171 BFGS: 435 14:59:29 -567.235928 5.834318 BFGS: 436 14:59:29 -567.266745 5.664150 BFGS: 437 14:59:29 -567.288429 5.469076 BFGS: 438 14:59:29 -567.311497 5.147297 BFGS: 439 14:59:29 -567.331656 4.855751 BFGS: 440 14:59:29 -567.346765 4.426013 BFGS: 441 14:59:29 -567.360517 4.083287 BFGS: 442 14:59:30 -567.374622 3.548116 BFGS: 443 14:59:30 -567.386957 3.409923 BFGS: 444 14:59:30 -567.396177 3.254436 BFGS: 445 14:59:30 -567.405425 3.466126 BFGS: 446 14:59:30 -567.418911 3.526316 BFGS: 447 14:59:30 -567.435307 3.303738 BFGS: 448 14:59:30 -567.451623 2.938783 BFGS: 449 14:59:30 -567.468492 2.922805 BFGS: 450 14:59:31 -567.492170 3.066469 BFGS: 451 14:59:31 -567.516393 3.087166 BFGS: 452 14:59:31 -567.541158 3.088466 BFGS: 453 14:59:31 -567.567143 3.020403 BFGS: 454 14:59:31 -567.594111 2.905578 BFGS: 455 14:59:31 -567.621937 2.738983 BFGS: 456 14:59:31 -567.650447 2.530097 BFGS: 457 14:59:32 -567.679365 2.296602 BFGS: 458 14:59:32 -567.708188 2.036841 BFGS: 459 14:59:32 -567.736955 1.807536 BFGS: 460 14:59:32 -567.764784 1.636827 BFGS: 461 14:59:32 -567.791741 1.486261 BFGS: 462 14:59:32 -567.816817 1.443712 BFGS: 463 14:59:32 -567.840032 1.372136 BFGS: 464 14:59:32 -567.860065 1.279085 BFGS: 465 14:59:33 -567.877192 1.172202 BFGS: 466 14:59:33 -567.889386 1.066581 BFGS: 467 14:59:33 -567.896318 1.046816 BFGS: 468 14:59:33 -567.898162 1.160234 BFGS: 469 14:59:33 -567.900994 1.120370 BFGS: 470 14:59:34 -567.907111 1.077899 BFGS: 471 14:59:34 -567.909707 1.030355 BFGS: 472 14:59:34 -567.913849 0.856042 BFGS: 473 14:59:34 -567.919030 0.710316 BFGS: 474 14:59:35 -567.923068 0.501820 BFGS: 475 14:59:35 -567.925175 0.446827 BFGS: 476 14:59:35 -567.926335 0.314509 BFGS: 477 14:59:36 -567.927210 0.277600 BFGS: 478 14:59:36 -567.927846 0.241403 BFGS: 479 14:59:36 -567.928188 0.231622 BFGS: 480 14:59:36 -567.928363 0.235521 BFGS: 481 14:59:36 -567.928503 0.236693 BFGS: 482 14:59:37 -567.928597 0.255829 BFGS: 483 14:59:37 -567.928670 0.272744 BFGS: 484 14:59:37 -567.928724 0.286939 BFGS: 485 14:59:37 -567.928778 0.285408 BFGS: 486 14:59:37 -567.928835 0.268314 BFGS: 487 14:59:38 -567.928900 0.228808 BFGS: 488 14:59:38 -567.928965 0.208606 BFGS: 489 14:59:38 -567.929024 0.206465 BFGS: 490 14:59:38 -567.929079 0.213330 BFGS: 491 14:59:39 -567.929149 0.225321 BFGS: 492 14:59:39 -567.929259 0.236990 BFGS: 493 14:59:39 -567.929434 0.232601 BFGS: 494 14:59:39 -567.929670 0.191266 BFGS: 495 14:59:39 -567.929908 0.155165 BFGS: 496 14:59:40 -567.930072 0.117314 BFGS: 497 14:59:40 -567.930150 0.066543 BFGS: 498 14:59:40 -567.930179 0.031813 BFGS: 499 14:59:40 -567.930187 0.018576 BFGS: 500 14:59:40 -567.930189 0.007992 BFGS: 501 14:59:40 -567.930190 0.005747 BFGS: 502 14:59:41 -567.930190 0.004187 BFGS: 503 14:59:41 -567.930191 0.002643 BFGS: 504 14:59:41 -567.930191 0.002227 BFGS: 505 14:59:41 -567.930191 0.001354 BFGS: 506 14:59:42 -567.930191 0.000819 BFGS: 507 14:59:42 -567.930191 0.000337 BFGS: 508 14:59:42 -567.930191 0.000174 BFGS: 509 14:59:42 -567.930191 0.000108 BFGS: 510 14:59:42 -567.930191 0.000059 BFGS: 511 14:59:43 -567.930191 0.000030 BFGS: 512 14:59:43 -567.930191 0.000015 BFGS: 513 14:59:43 -567.930191 0.000014 BFGS: 514 14:59:43 -567.930191 0.000007 BFGS: 515 14:59:43 -567.930191 0.000004 BFGS: 516 14:59:44 -567.930191 0.000003 BFGS: 517 14:59:44 -567.930191 0.000002 BFGS: 518 14:59:44 -567.930191 0.000001 BFGS: 519 14:59:44 -567.930191 0.000001 BFGS: 520 14:59:44 -567.930191 0.000001 BFGS: 521 14:59:44 -567.930191 0.000001 BFGS: 522 14:59:45 -567.930191 0.000000 BFGS: 523 14:59:45 -567.930191 0.000000 BFGS: 524 14:59:45 -567.930191 0.000000 BFGS: 525 14:59:45 -567.930191 0.000000 BFGS: 526 14:59:45 -567.930191 0.000000 BFGS: 527 14:59:46 -567.930191 0.000000 BFGS: 528 14:59:46 -567.930191 0.000000 BFGS: 529 14:59:46 -567.930191 0.000000 BFGS: 530 14:59:46 -567.930191 0.000000 BFGS: 531 14:59:46 -567.930191 0.000000 BFGS: 532 14:59:47 -567.930191 0.000000 BFGS: 533 14:59:47 -567.930191 0.000000 BFGS: 534 14:59:47 -567.930191 0.000000 BFGS: 535 14:59:47 -567.930191 0.000000 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