element(s): ['O', 'Si'] AFLOW prototype label: A2B_hP36_162_2ijk_l Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.7334', '0.37841546', '0.18506348', '0.41899331', '0.2528736', '0.3778118', '0.65251892', '0.31148063', '0.46102213', '0.21748308'] 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 = [[0.18506348 0.81493652 0. ] [0.41899331 0.58100669 0. ] [0.2528736 0.7471264 0.5 ] [0.6221882 0. 0.34748108] [0.53897787 0.8504585 0.21748308]] spacegroup = 162 cell = [[11.7334, 0, 0], [-5.8667, 10.161422472764, 0], [0, 0, 4.4401]] ========================================= Step Time Energy fmax BFGS: 0 11:24:07 -194.719320 29.4636 BFGS: 1 11:24:08 -210.982829 18.4998 BFGS: 2 11:24:08 -227.060589 17.4517 BFGS: 3 11:24:08 -236.658100 12.4308 BFGS: 4 11:24:08 -246.612469 12.6875 BFGS: 5 11:24:08 -253.388411 8.9993 BFGS: 6 11:24:08 -258.117113 6.8193 BFGS: 7 11:24:08 -262.409077 4.9446 BFGS: 8 11:24:08 -265.402840 3.7677 BFGS: 9 11:24:08 -268.247624 4.1043 BFGS: 10 11:24:08 -270.938462 4.9084 BFGS: 11 11:24:08 -273.642199 5.6323 BFGS: 12 11:24:09 -276.423024 6.2526 BFGS: 13 11:24:09 -279.412170 6.8591 BFGS: 14 11:24:09 -282.848696 7.4742 BFGS: 15 11:24:09 -287.021442 9.8250 BFGS: 16 11:24:09 -292.051641 12.0977 BFGS: 17 11:24:09 -297.527896 11.4668 BFGS: 18 11:24:09 -301.751033 8.2403 BFGS: 19 11:24:09 -304.672410 12.4495 BFGS: 20 11:24:09 -307.567876 16.0816 BFGS: 21 11:24:09 -310.487119 20.0945 BFGS: 22 11:24:09 -313.504856 24.4049 BFGS: 23 11:24:09 -316.692565 28.9770 BFGS: 24 11:24:09 -320.127394 33.8773 BFGS: 25 11:24:09 -323.905850 39.2318 BFGS: 26 11:24:09 -328.114038 45.1651 BFGS: 27 11:24:09 -332.717929 51.6840 BFGS: 28 11:24:09 -337.199915 58.2452 BFGS: 29 11:24:09 -340.276670 57.1723 BFGS: 30 11:24:09 -342.080739 38.9308 BFGS: 31 11:24:09 -343.128728 35.0342 BFGS: 32 11:24:10 -343.971394 34.0947 BFGS: 33 11:24:10 -344.636436 34.1227 BFGS: 34 11:24:10 -345.229340 34.7599 BFGS: 35 11:24:10 -345.785094 35.7433 BFGS: 36 11:24:10 -346.323010 36.9255 BFGS: 37 11:24:10 -346.851146 38.1652 BFGS: 38 11:24:10 -347.375378 39.3938 BFGS: 39 11:24:10 -347.899197 40.5702 BFGS: 40 11:24:10 -348.425091 41.6848 BFGS: 41 11:24:10 -348.954341 42.7301 BFGS: 42 11:24:10 -349.487908 43.7160 BFGS: 43 11:24:10 -350.026219 44.6485 BFGS: 44 11:24:10 -350.569484 45.5401 BFGS: 45 11:24:10 -351.117298 46.3913 BFGS: 46 11:24:10 -351.669661 47.2112 BFGS: 47 11:24:10 -352.226005 48.0058 BFGS: 48 11:24:10 -352.786049 48.7773 BFGS: 49 11:24:10 -353.349529 49.5313 BFGS: 50 11:24:10 -353.916097 50.2700 BFGS: 51 11:24:10 -354.485547 51.0013 BFGS: 52 11:24:10 -355.058220 51.7119 BFGS: 53 11:24:10 -355.630569 52.4203 BFGS: 54 11:24:11 -356.203653 53.1620 BFGS: 55 11:24:11 -356.776589 53.9089 BFGS: 56 11:24:11 -357.349367 54.6615 BFGS: 57 11:24:11 -357.921288 55.4117 BFGS: 58 11:24:11 -358.492818 56.1656 BFGS: 59 11:24:11 -359.063247 56.9086 BFGS: 60 11:24:11 -359.632996 57.6615 BFGS: 61 11:24:11 -360.201067 58.4036 BFGS: 62 11:24:11 -360.767901 59.1427 BFGS: 63 11:24:11 -361.333347 59.8820 BFGS: 64 11:24:11 -361.897202 60.6179 BFGS: 65 11:24:11 -362.459634 61.3551 BFGS: 66 11:24:11 -363.019877 62.0704 BFGS: 67 11:24:11 -363.577967 62.7824 BFGS: 68 11:24:11 -364.134670 63.4950 BFGS: 69 11:24:12 -364.688412 64.1923 BFGS: 70 11:24:12 -365.239827 64.8924 BFGS: 71 11:24:12 -365.788668 65.5884 BFGS: 72 11:24:12 -366.334855 66.2787 BFGS: 73 11:24:12 -366.877748 66.9536 BFGS: 74 11:24:12 -367.418151 67.6288 BFGS: 75 11:24:12 -367.955768 68.2954 BFGS: 76 11:24:12 -368.489992 68.9466 BFGS: 77 11:24:12 -369.020203 69.5833 BFGS: 78 11:24:12 -369.548216 70.2172 BFGS: 79 11:24:12 -370.072324 70.8365 BFGS: 80 11:24:13 -370.593418 71.4572 BFGS: 81 11:24:13 -371.111835 72.0680 BFGS: 82 11:24:13 -371.626423 72.6467 BFGS: 83 11:24:13 -372.139423 73.2493 BFGS: 84 11:24:13 -372.647685 73.8083 BFGS: 85 11:24:13 -373.153857 74.3969 BFGS: 86 11:24:13 -373.657046 74.9597 BFGS: 87 11:24:13 -374.157873 75.5274 BFGS: 88 11:24:13 -374.656245 76.0809 BFGS: 89 11:24:13 -375.152585 76.6324 BFGS: 90 11:24:13 -375.647061 77.1753 BFGS: 91 11:24:13 -376.140061 77.7151 BFGS: 92 11:24:13 -376.632079 78.2496 BFGS: 93 11:24:13 -377.123059 78.7796 BFGS: 94 11:24:13 -377.613768 79.3084 BFGS: 95 11:24:13 -378.104660 79.8391 BFGS: 96 11:24:13 -378.596715 80.3650 BFGS: 97 11:24:13 -379.089994 80.9060 BFGS: 98 11:24:14 -379.584501 81.4434 BFGS: 99 11:24:14 -380.082494 81.9987 BFGS: 100 11:24:14 -380.582206 82.5451 BFGS: 101 11:24:14 -381.085087 83.1229 BFGS: 102 11:24:14 -381.590760 83.7009 BFGS: 103 11:24:14 -382.098470 84.2953 BFGS: 104 11:24:14 -382.611005 84.9166 BFGS: 105 11:24:14 -383.131527 85.5685 BFGS: 106 11:24:14 -383.663883 86.2553 BFGS: 107 11:24:14 -384.212984 86.9726 BFGS: 108 11:24:14 -384.785201 87.7334 BFGS: 109 11:24:15 -385.388299 88.5364 BFGS: 110 11:24:15 -386.032754 89.3865 BFGS: 111 11:24:15 -386.734111 90.2981 BFGS: 112 11:24:15 -387.517170 91.2973 BFGS: 113 11:24:15 -388.408110 92.3245 BFGS: 114 11:24:15 -389.453828 93.4545 BFGS: 115 11:24:15 -390.727202 94.6813 BFGS: 116 11:24:15 -392.349126 96.0510 BFGS: 117 11:24:15 -394.517849 97.5738 BFGS: 118 11:24:15 -397.122536 99.0480 BFGS: 119 11:24:15 -400.080868 100.3905 BFGS: 120 11:24:15 -403.222562 101.6640 BFGS: 121 11:24:15 -405.825838 103.0760 BFGS: 122 11:24:15 -406.804305 104.0942 BFGS: 123 11:24:16 -407.634804 104.4280 BFGS: 124 11:24:16 -408.461982 104.4959 BFGS: 125 11:24:16 -409.274280 104.6242 BFGS: 126 11:24:16 -410.066443 104.7786 BFGS: 127 11:24:16 -410.839358 104.9835 BFGS: 128 11:24:16 -411.594603 105.1862 BFGS: 129 11:24:16 -412.335396 105.4052 BFGS: 130 11:24:16 -413.064825 105.6213 BFGS: 131 11:24:16 -413.784855 105.8482 BFGS: 132 11:24:16 -414.497989 106.0785 BFGS: 133 11:24:16 -415.206892 106.3142 BFGS: 134 11:24:16 -415.915123 106.5569 BFGS: 135 11:24:16 -416.623526 106.7817 BFGS: 136 11:24:16 -417.330805 107.0137 BFGS: 137 11:24:17 -418.037147 107.2679 BFGS: 138 11:24:17 -418.743775 107.5277 BFGS: 139 11:24:17 -419.451575 107.7797 BFGS: 140 11:24:17 -420.161660 108.0499 BFGS: 141 11:24:17 -420.876582 108.3254 BFGS: 142 11:24:18 -421.598407 108.6209 BFGS: 143 11:24:18 -422.327795 108.9256 BFGS: 144 11:24:18 -423.068792 109.2121 BFGS: 145 11:24:18 -423.820856 109.5325 BFGS: 146 11:24:18 -424.586403 109.8635 BFGS: 147 11:24:18 -425.368240 110.2181 BFGS: 148 11:24:18 -426.170216 110.5843 BFGS: 149 11:24:18 -426.993970 110.9765 BFGS: 150 11:24:19 -427.842359 111.3851 BFGS: 151 11:24:19 -428.718307 111.8169 BFGS: 152 11:24:19 -429.624391 112.2665 BFGS: 153 11:24:19 -430.564248 112.7373 BFGS: 154 11:24:19 -431.538264 113.2249 BFGS: 155 11:24:19 -432.547938 113.7256 BFGS: 156 11:24:19 -433.593898 114.2393 BFGS: 157 11:24:19 -434.676390 114.7610 BFGS: 158 11:24:19 -435.793662 115.2867 BFGS: 159 11:24:20 -436.944663 115.8127 BFGS: 160 11:24:20 -438.127075 116.3397 BFGS: 161 11:24:20 -439.338282 116.8472 BFGS: 162 11:24:20 -440.575802 117.3489 BFGS: 163 11:24:20 -441.836583 117.8284 BFGS: 164 11:24:20 -443.118189 118.2915 BFGS: 165 11:24:20 -444.418493 118.7287 BFGS: 166 11:24:20 -445.735113 119.1476 BFGS: 167 11:24:20 -447.066774 119.5280 BFGS: 168 11:24:21 -448.412144 119.8988 BFGS: 169 11:24:21 -449.769830 120.2195 BFGS: 170 11:24:21 -451.140290 120.5238 BFGS: 171 11:24:21 -452.523598 120.7968 BFGS: 172 11:24:21 -453.918889 121.0242 BFGS: 173 11:24:21 -455.326660 121.2431 BFGS: 174 11:24:22 -456.747070 121.4247 BFGS: 175 11:24:22 -458.179031 121.5779 BFGS: 176 11:24:22 -459.621981 121.6922 BFGS: 177 11:24:22 -461.078317 121.7951 BFGS: 178 11:24:22 -462.545630 121.8571 BFGS: 179 11:24:22 -464.026646 121.8998 BFGS: 180 11:24:22 -465.520024 121.9067 BFGS: 181 11:24:22 -467.026655 121.8934 BFGS: 182 11:24:23 -468.545667 121.8467 BFGS: 183 11:24:23 -470.077568 121.7770 BFGS: 184 11:24:23 -471.621590 121.6756 BFGS: 185 11:24:23 -473.178390 121.5495 BFGS: 186 11:24:23 -474.749725 121.4075 BFGS: 187 11:24:23 -476.338562 121.2218 BFGS: 188 11:24:23 -477.934087 120.9899 BFGS: 189 11:24:23 -479.544655 120.7630 BFGS: 190 11:24:24 -481.160830 120.4729 BFGS: 191 11:24:24 -482.790378 120.1957 BFGS: 192 11:24:24 -484.426696 119.8281 BFGS: 193 11:24:24 -486.078542 119.5034 BFGS: 194 11:24:24 -487.729639 119.0740 BFGS: 195 11:24:24 -489.394020 118.6873 BFGS: 196 11:24:24 -491.056213 118.1996 BFGS: 197 11:24:25 -492.731974 117.7563 BFGS: 198 11:24:25 -494.401279 117.1926 BFGS: 199 11:24:25 -496.086016 116.7051 BFGS: 200 11:24:25 -497.757859 116.0599 BFGS: 201 11:24:25 -499.451706 115.5493 BFGS: 202 11:24:25 -501.115918 114.7716 BFGS: 203 11:24:25 -502.831114 114.3628 BFGS: 204 11:24:25 -504.365533 112.4173 BFGS: 205 11:24:25 -506.032790 111.3485 BFGS: 206 11:24:26 -507.743234 110.6455 BFGS: 207 11:24:26 -509.452282 109.8797 BFGS: 208 11:24:26 -511.151301 109.0855 BFGS: 209 11:24:26 -512.848046 108.2672 BFGS: 210 11:24:26 -514.534303 107.4303 BFGS: 211 11:24:26 -516.213481 106.5650 BFGS: 212 11:24:26 -517.881683 105.6766 BFGS: 213 11:24:27 -519.540626 104.7672 BFGS: 214 11:24:27 -521.187526 103.8375 BFGS: 215 11:24:27 -522.823225 102.8907 BFGS: 216 11:24:27 -524.447174 101.9283 BFGS: 217 11:24:27 -526.057376 100.9527 BFGS: 218 11:24:27 -527.653934 99.9662 BFGS: 219 11:24:27 -529.236301 98.9726 BFGS: 220 11:24:28 -530.803854 97.9749 BFGS: 221 11:24:28 -532.356803 96.9764 BFGS: 222 11:24:28 -533.894777 95.9799 BFGS: 223 11:24:28 -535.423203 94.9867 BFGS: 224 11:24:28 -536.935527 93.9939 BFGS: 225 11:24:28 -538.433628 93.0173 BFGS: 226 11:24:28 -539.918454 92.0521 BFGS: 227 11:24:28 -541.390653 91.1022 BFGS: 228 11:24:28 -542.851835 90.1678 BFGS: 229 11:24:28 -544.302559 89.2499 BFGS: 230 11:24:29 -545.744918 88.3487 BFGS: 231 11:24:29 -547.179502 87.4635 BFGS: 232 11:24:29 -548.612448 86.5905 BFGS: 233 11:24:29 -550.038582 85.7289 BFGS: 234 11:24:29 -551.459963 84.8871 BFGS: 235 11:24:29 -552.878084 84.0582 BFGS: 236 11:24:29 -554.293607 83.2425 BFGS: 237 11:24:29 -555.707593 82.4391 BFGS: 238 11:24:29 -557.120848 81.6466 BFGS: 239 11:24:29 -558.534851 80.8659 BFGS: 240 11:24:29 -559.948742 80.0898 BFGS: 241 11:24:29 -561.364440 79.3257 BFGS: 242 11:24:29 -562.791846 78.5601 BFGS: 243 11:24:30 -564.203943 77.7951 BFGS: 244 11:24:30 -565.642681 77.0625 BFGS: 245 11:24:30 -567.052981 76.2894 BFGS: 246 11:24:30 -568.506647 75.5922 BFGS: 247 11:24:30 -569.915184 74.7872 BFGS: 248 11:24:30 -571.410639 74.1711 BFGS: 249 11:24:30 -573.190507 73.8991 BFGS: 250 11:24:30 -574.628238 73.0339 BFGS: 251 11:24:30 -576.074054 72.3235 BFGS: 252 11:24:30 -577.534712 71.6067 BFGS: 253 11:24:30 -578.969092 70.8782 BFGS: 254 11:24:30 -580.364797 70.0898 BFGS: 255 11:24:30 -581.890925 69.3478 BFGS: 256 11:24:31 -583.475642 68.5487 BFGS: 257 11:24:31 -584.941518 67.8312 BFGS: 258 11:24:31 -586.346411 66.9844 BFGS: 259 11:24:31 -587.921521 66.1367 BFGS: 260 11:24:31 -589.583394 65.1033 BFGS: 261 11:24:31 -591.072963 64.4376 BFGS: 262 11:24:31 -592.678637 63.5074 BFGS: 263 11:24:31 -594.241150 62.6901 BFGS: 264 11:24:31 -595.749217 62.0507 BFGS: 265 11:24:31 -597.379377 61.1946 BFGS: 266 11:24:31 -598.953194 60.4359 BFGS: 267 11:24:31 -600.487535 59.8097 BFGS: 268 11:24:31 -602.093033 59.0682 BFGS: 269 11:24:32 -603.689822 58.3495 BFGS: 270 11:24:32 -605.261653 57.6356 BFGS: 271 11:24:32 -606.848126 57.0388 BFGS: 272 11:24:32 -608.443138 56.3790 BFGS: 273 11:24:32 -610.047054 55.7440 BFGS: 274 11:24:32 -611.659116 55.1093 BFGS: 275 11:24:32 -613.280103 54.4794 BFGS: 276 11:24:32 -614.910216 53.8510 BFGS: 277 11:24:32 -616.549126 53.2304 BFGS: 278 11:24:32 -618.197676 52.6066 BFGS: 279 11:24:32 -619.855984 51.9862 BFGS: 280 11:24:32 -621.525830 51.3618 BFGS: 281 11:24:33 -623.203496 50.7428 BFGS: 282 11:24:33 -624.890726 50.1289 BFGS: 283 11:24:33 -626.587574 49.5158 BFGS: 284 11:24:33 -628.294435 48.9054 BFGS: 285 11:24:33 -630.013437 48.2883 BFGS: 286 11:24:33 -631.741794 47.6806 BFGS: 287 11:24:33 -633.479327 47.0722 BFGS: 288 11:24:33 -635.227177 46.4732 BFGS: 289 11:24:33 -636.986955 45.8590 BFGS: 290 11:24:33 -638.756487 45.2527 BFGS: 291 11:24:33 -640.536070 44.6520 BFGS: 292 11:24:33 -642.326300 44.0527 BFGS: 293 11:24:33 -644.126095 43.4540 BFGS: 294 11:24:34 -645.936851 42.8647 BFGS: 295 11:24:34 -647.758436 42.2739 BFGS: 296 11:24:34 -649.590285 41.6848 BFGS: 297 11:24:34 -651.432668 41.0993 BFGS: 298 11:24:34 -653.285633 40.5157 BFGS: 299 11:24:34 -655.148990 39.9397 BFGS: 300 11:24:34 -657.023224 39.3604 BFGS: 301 11:24:34 -658.908617 38.7858 BFGS: 302 11:24:34 -660.805700 38.2066 BFGS: 303 11:24:34 -662.713079 37.6335 BFGS: 304 11:24:35 -664.631899 37.0530 BFGS: 305 11:24:35 -666.562231 36.4819 BFGS: 306 11:24:35 -668.502442 35.9091 BFGS: 307 11:24:35 -670.453705 35.3464 BFGS: 308 11:24:35 -672.415784 35.1584 BFGS: 309 11:24:35 -674.389268 35.4102 BFGS: 310 11:24:35 -676.375216 35.6580 BFGS: 311 11:24:35 -678.372141 35.8967 BFGS: 312 11:24:35 -680.380000 36.1394 BFGS: 313 11:24:36 -682.401077 36.3855 BFGS: 314 11:24:36 -684.432271 36.6172 BFGS: 315 11:24:36 -686.474214 36.8477 BFGS: 316 11:24:36 -688.527040 37.0767 BFGS: 317 11:24:37 -690.590942 37.3167 BFGS: 318 11:24:37 -692.666511 37.5428 BFGS: 319 11:24:37 -694.752724 37.7674 BFGS: 320 11:24:37 -696.849659 37.9973 BFGS: 321 11:24:37 -698.958135 38.2185 BFGS: 322 11:24:37 -701.076701 38.4365 BFGS: 323 11:24:38 -703.206371 38.6627 BFGS: 324 11:24:38 -705.347265 38.8879 BFGS: 325 11:24:38 -707.498959 39.1079 BFGS: 326 11:24:38 -709.661896 39.3206 BFGS: 327 11:24:38 -711.834029 39.5354 BFGS: 328 11:24:38 -714.016580 39.7373 BFGS: 329 11:24:38 -716.208414 39.9466 BFGS: 330 11:24:38 -718.410676 40.1411 BFGS: 331 11:24:38 -720.621464 40.3302 BFGS: 332 11:24:38 -722.841236 40.5155 BFGS: 333 11:24:39 -725.069285 40.6952 BFGS: 334 11:24:39 -727.306106 40.8787 BFGS: 335 11:24:39 -729.552701 41.0608 BFGS: 336 11:24:39 -731.805546 41.2311 BFGS: 337 11:24:39 -734.064979 41.3879 BFGS: 338 11:24:39 -736.330458 41.5366 BFGS: 339 11:24:39 -738.602046 41.6788 BFGS: 340 11:24:39 -740.878606 41.8122 BFGS: 341 11:24:39 -743.160575 41.9493 BFGS: 342 11:24:39 -745.446934 42.0761 BFGS: 343 11:24:39 -747.736715 42.1833 BFGS: 344 11:24:39 -750.029478 42.2913 BFGS: 345 11:24:40 -752.324553 42.3783 BFGS: 346 11:24:40 -754.620687 42.4537 BFGS: 347 11:24:40 -756.917791 42.5182 BFGS: 348 11:24:40 -759.214853 42.5704 BFGS: 349 11:24:40 -761.511949 42.6223 BFGS: 350 11:24:40 -763.808079 42.6496 BFGS: 351 11:24:40 -766.102001 42.6642 BFGS: 352 11:24:40 -768.394321 42.6723 BFGS: 353 11:24:40 -770.684371 42.6601 BFGS: 354 11:24:40 -772.970640 42.6464 BFGS: 355 11:24:40 -775.253650 42.6186 BFGS: 356 11:24:41 -777.531627 42.5613 BFGS: 357 11:24:41 -779.803865 42.5070 BFGS: 358 11:24:41 -782.069729 42.4173 BFGS: 359 11:24:41 -784.327976 42.3107 BFGS: 360 11:24:41 -786.577471 42.1863 BFGS: 361 11:24:41 -788.817654 42.0440 BFGS: 362 11:24:41 -791.047857 41.8978 BFGS: 363 11:24:41 -793.266411 41.7176 BFGS: 364 11:24:41 -795.473984 41.5288 BFGS: 365 11:24:41 -797.668380 41.3084 BFGS: 366 11:24:41 -799.849028 41.0679 BFGS: 367 11:24:41 -802.015399 40.8065 BFGS: 368 11:24:41 -804.165539 40.5230 BFGS: 369 11:24:41 -806.299479 40.2176 BFGS: 370 11:24:42 -808.415183 39.8882 BFGS: 371 11:24:42 -810.512538 39.5364 BFGS: 372 11:24:42 -812.590207 39.1601 BFGS: 373 11:24:42 -814.646880 38.7581 BFGS: 374 11:24:42 -816.683308 38.3707 BFGS: 375 11:24:42 -818.697019 37.9193 BFGS: 376 11:24:42 -820.686378 37.4412 BFGS: 377 11:24:42 -822.650430 36.9573 BFGS: 378 11:24:42 -824.588122 36.4237 BFGS: 379 11:24:42 -826.497640 35.8614 BFGS: 380 11:24:42 -828.377998 35.2799 BFGS: 381 11:24:42 -830.227724 34.6574 BFGS: 382 11:24:42 -832.044741 34.0040 BFGS: 383 11:24:42 -833.828574 33.3165 BFGS: 384 11:24:42 -835.576492 32.5998 BFGS: 385 11:24:42 -837.290448 31.8598 BFGS: 386 11:24:43 -838.962709 31.0760 BFGS: 387 11:24:43 -840.600020 30.2717 BFGS: 388 11:24:43 -842.189403 29.4397 BFGS: 389 11:24:43 -843.745966 28.5333 BFGS: 390 11:24:43 -845.242747 27.6178 BFGS: 391 11:24:43 -846.710686 26.6214 BFGS: 392 11:24:43 -848.109162 25.6360 BFGS: 393 11:24:43 -849.476454 24.5704 BFGS: 394 11:24:43 -850.775303 23.4969 BFGS: 395 11:24:43 -852.031357 22.3538 BFGS: 396 11:24:43 -853.222483 21.1831 BFGS: 397 11:24:43 -854.360268 19.9637 BFGS: 398 11:24:43 -855.434120 18.7125 BFGS: 399 11:24:43 -856.447458 17.3936 BFGS: 400 11:24:43 -857.392924 16.0298 BFGS: 401 11:24:44 -858.271718 15.8020 BFGS: 402 11:24:44 -859.079306 16.0994 BFGS: 403 11:24:44 -859.815168 16.3533 BFGS: 404 11:24:44 -860.475577 16.6790 BFGS: 405 11:24:44 -861.059501 16.9612 BFGS: 406 11:24:44 -861.562893 17.3093 BFGS: 407 11:24:44 -861.984506 17.6096 BFGS: 408 11:24:44 -862.321601 17.9878 BFGS: 409 11:24:44 -862.574210 18.2920 BFGS: 410 11:24:44 -862.739754 18.7188 BFGS: 411 11:24:44 -862.822597 18.9334 BFGS: 412 11:24:44 -862.847831 19.2890 BFGS: 413 11:24:45 -862.912732 19.2224 BFGS: 414 11:24:45 -863.028333 19.6844 BFGS: 415 11:24:45 -863.178890 19.4137 BFGS: 416 11:24:45 -863.355098 18.8752 BFGS: 417 11:24:45 -863.542981 17.6751 BFGS: 418 11:24:45 -863.725865 15.5608 BFGS: 419 11:24:45 -863.869458 12.9841 BFGS: 420 11:24:46 -864.054457 9.3206 BFGS: 421 11:24:46 -864.269897 4.6752 BFGS: 422 11:24:46 -864.401722 1.7483 BFGS: 423 11:24:46 -864.456839 1.0618 BFGS: 424 11:24:46 -864.479574 1.0533 BFGS: 425 11:24:46 -864.491512 1.1328 BFGS: 426 11:24:46 -864.495970 0.9884 BFGS: 427 11:24:47 -864.497074 0.8096 BFGS: 428 11:24:47 -864.497639 0.6916 BFGS: 429 11:24:47 -864.498704 0.5163 BFGS: 430 11:24:47 -864.500280 0.3365 BFGS: 431 11:24:47 -864.501928 0.2450 BFGS: 432 11:24:47 -864.502855 0.2801 BFGS: 433 11:24:47 -864.503347 0.3522 BFGS: 434 11:24:48 -864.503983 0.4269 BFGS: 435 11:24:48 -864.505333 0.5124 BFGS: 436 11:24:48 -864.507443 0.5149 BFGS: 437 11:24:48 -864.510688 0.3445 BFGS: 438 11:24:48 -864.512268 0.1284 BFGS: 439 11:24:48 -864.512605 0.0167 BFGS: 440 11:24:48 -864.512625 0.0024 BFGS: 441 11:24:48 -864.512626 0.0020 BFGS: 442 11:24:49 -864.512626 0.0003 BFGS: 443 11:24:49 -864.512626 0.0001 BFGS: 444 11:24:49 -864.512626 0.0000 BFGS: 445 11:24:49 -864.512626 0.0000 BFGS: 446 11:24:49 -864.512626 0.0000 BFGS: 447 11:24:49 -864.512626 0.0000 Minimization converged after 447 steps. Maximum force component: 1.034350423639131e-08 eV/Angstrom Maximum stress component: 3.2816019310161824e-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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[1.43191119e-01 8.56808881e-01 0.00000000e+00] [1.43191119e-01 2.86382239e-01 0.00000000e+00] [7.13617761e-01 8.56808881e-01 3.15247961e-32] [8.56808881e-01 1.43191119e-01 0.00000000e+00] [8.56808881e-01 7.13617761e-01 0.00000000e+00] [2.86382239e-01 1.43191119e-01 0.00000000e+00] [3.76736170e-01 6.23263830e-01 2.83959761e-34] [3.76736170e-01 7.53472339e-01 7.15448474e-34] [2.46527661e-01 6.23263830e-01 1.13924457e-34] [6.23263830e-01 3.76736170e-01 0.00000000e+00] [6.23263830e-01 2.46527661e-01 0.00000000e+00] [7.53472339e-01 3.76736170e-01 0.00000000e+00] [2.90939981e-01 7.09060019e-01 5.00000000e-01] [2.90939981e-01 5.81879962e-01 5.00000000e-01] [4.18120038e-01 7.09060019e-01 5.00000000e-01] [7.09060019e-01 2.90939981e-01 5.00000000e-01] [7.09060019e-01 4.18120038e-01 5.00000000e-01] [5.81879962e-01 2.90939981e-01 5.00000000e-01] [5.34171943e-01 1.37472998e-32 7.49762084e-01] [1.00000000e+00 5.34171943e-01 7.49762084e-01] [4.65828057e-01 4.65828057e-01 7.49762084e-01] [1.00000000e+00 4.65828057e-01 2.50237916e-01] [4.65828057e-01 1.42816261e-32 2.50237916e-01] [5.34171943e-01 5.34171943e-01 2.50237916e-01] [5.59507245e-01 8.78608211e-01 2.47894220e-01] [1.21391789e-01 6.80899034e-01 2.47894220e-01] [3.19100966e-01 4.40492755e-01 2.47894220e-01] [1.21391789e-01 4.40492755e-01 7.52105780e-01] [3.19100966e-01 8.78608211e-01 7.52105780e-01] [5.59507245e-01 6.80899034e-01 7.52105780e-01] [4.40492755e-01 1.21391789e-01 7.52105780e-01] [8.78608211e-01 3.19100966e-01 7.52105780e-01] [6.80899034e-01 5.59507245e-01 7.52105780e-01] [8.78608211e-01 5.59507245e-01 2.47894220e-01] [6.80899034e-01 1.21391789e-01 2.47894220e-01] [4.40492755e-01 3.19100966e-01 2.47894220e-01]] cellpar = Cell([[9.966223735195046, 1.8941292268779098e-17, -1.4635054128754987e-36], [-4.983111867597523, 8.631002934478344, 3.672986293386627e-36], [-4.49381421461089e-35, -2.0940371353875187e-35, 2.1166092979736697]]) forces = [[ 8.26975074e-11 -4.77454282e-11 4.45256087e-30] [-1.57324544e-26 9.54908564e-11 3.25409360e-47] [-8.26975074e-11 -4.77454282e-11 4.45256087e-30] [-8.26975074e-11 4.77454282e-11 -8.90512174e-30] [ 1.57324544e-26 -9.54908564e-11 -3.25409360e-47] [ 8.26975074e-11 4.77454282e-11 4.12662565e-48] [-1.47649293e-09 8.52453593e-10 5.07313095e-46] [-4.07147944e-25 -1.70490719e-09 -5.80990450e-46] [ 1.47649293e-09 8.52453593e-10 7.36773551e-47] [ 1.47649293e-09 -8.52453593e-10 -5.07313095e-46] [ 1.49527099e-25 1.70490719e-09 5.80990450e-46] [-1.47649293e-09 -8.52453593e-10 -1.78102435e-29] [ 8.95773743e-09 -5.17175212e-09 7.12409739e-29] [ 3.01782047e-25 1.03435042e-08 5.34307305e-29] [-8.95773743e-09 -5.17175212e-09 -4.46993268e-46] [-8.95773743e-09 5.17175212e-09 6.90146935e-29] [-3.01782047e-25 -1.03435042e-08 -4.45256087e-29] [ 8.95773743e-09 5.17175212e-09 4.46993268e-46] [ 6.92519333e-09 1.30890406e-26 -6.52950035e-09] [-3.46259667e-09 5.99739335e-09 -6.52950035e-09] [-3.46259667e-09 -5.99739335e-09 -6.52950035e-09] [ 3.46259667e-09 -5.99739335e-09 6.52950035e-09] [-6.92519333e-09 -1.30164149e-26 6.52950035e-09] [ 3.46259667e-09 5.99739335e-09 6.52950035e-09] [ 3.98594418e-10 5.49624819e-09 3.23718704e-09] [-4.95918776e-09 -2.40293120e-09 3.23718704e-09] [ 4.56059335e-09 -3.09331698e-09 3.23718704e-09] [-4.56059335e-09 -3.09331698e-09 -3.23718704e-09] [-3.98594418e-10 5.49624819e-09 -3.23718704e-09] [ 4.95918776e-09 -2.40293120e-09 -3.23718704e-09] [-3.98594418e-10 -5.49624819e-09 -3.23718704e-09] [ 4.95918776e-09 2.40293120e-09 -3.23718704e-09] [-4.56059335e-09 3.09331698e-09 -3.23718704e-09] [ 4.56059335e-09 3.09331698e-09 3.23718704e-09] [ 3.98594418e-10 -5.49624819e-09 3.23718704e-09] [-4.95918776e-09 2.40293120e-09 3.23718704e-09]] stress = [ 1.97757290e-11 1.97757290e-11 -3.28160193e-10 1.15150864e-31 7.97788590e-31 -7.65832537e-27] energy per atom = -24.014239610183488 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0