element(s): ['O', 'Si'] AFLOW prototype label: A2B_mC24_15_aef_f Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.1635', '0.72900076', '0.92398441', '153.4978', '0.93326629', '0.62687248', '0.80268559', '0.043703146', '0.5600194', '0.64096423', '0.66369039'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0. 0.06673371 0.25 ] [0.87312752 0.30268559 0.95629685] [0.4399806 0.64096423 0.33630961]] spacegroup = 15 cell = [[11.1635, 0, 0], [0, 8.1382, 0], [-9.2309817169148, 0, 4.6028402700925]] ========================================= Step Time Energy fmax BFGS: 0 23:14:19 -103.783725 22.5652 BFGS: 1 23:14:19 -119.014363 19.9751 BFGS: 2 23:14:19 -130.953687 16.6278 BFGS: 3 23:14:19 -139.326894 13.6835 BFGS: 4 23:14:19 -148.180706 9.1312 BFGS: 5 23:14:19 -154.228261 7.9250 BFGS: 6 23:14:19 -157.563698 6.2945 BFGS: 7 23:14:19 -160.801268 4.0343 BFGS: 8 23:14:19 -162.205678 3.3326 BFGS: 9 23:14:19 -163.027735 3.9525 BFGS: 10 23:14:19 -163.673337 4.3571 BFGS: 11 23:14:19 -164.263987 4.6549 BFGS: 12 23:14:20 -164.839375 4.9010 BFGS: 13 23:14:20 -165.413511 5.1514 BFGS: 14 23:14:20 -165.991436 5.3756 BFGS: 15 23:14:20 -166.575112 5.5825 BFGS: 16 23:14:20 -167.163436 5.7632 BFGS: 17 23:14:20 -167.754649 5.9229 BFGS: 18 23:14:20 -168.346276 6.0599 BFGS: 19 23:14:20 -168.935071 6.1743 BFGS: 20 23:14:20 -169.518225 6.2614 BFGS: 21 23:14:20 -170.091111 6.3207 BFGS: 22 23:14:20 -170.650667 6.3521 BFGS: 23 23:14:20 -171.194994 6.4387 BFGS: 24 23:14:20 -171.725043 6.5301 BFGS: 25 23:14:20 -172.242767 6.6157 BFGS: 26 23:14:20 -172.749841 6.6986 BFGS: 27 23:14:20 -173.249506 6.7804 BFGS: 28 23:14:20 -173.744835 6.8622 BFGS: 29 23:14:20 -174.238370 6.9450 BFGS: 30 23:14:20 -174.732008 7.0294 BFGS: 31 23:14:20 -175.227336 7.1245 BFGS: 32 23:14:20 -175.724511 7.2131 BFGS: 33 23:14:20 -176.224504 7.3035 BFGS: 34 23:14:20 -176.727507 7.3960 BFGS: 35 23:14:20 -177.233376 7.4901 BFGS: 36 23:14:20 -177.743167 7.6050 BFGS: 37 23:14:20 -178.253407 7.7023 BFGS: 38 23:14:20 -178.766348 7.8005 BFGS: 39 23:14:20 -179.281887 7.8995 BFGS: 40 23:14:20 -179.799936 7.9989 BFGS: 41 23:14:20 -180.320425 8.0984 BFGS: 42 23:14:20 -180.843306 8.1979 BFGS: 43 23:14:21 -181.368555 8.3168 BFGS: 44 23:14:21 -181.896294 8.6714 BFGS: 45 23:14:21 -182.426021 9.0297 BFGS: 46 23:14:21 -182.958743 9.3948 BFGS: 47 23:14:21 -183.493381 9.7642 BFGS: 48 23:14:21 -184.030749 10.1386 BFGS: 49 23:14:21 -184.571032 10.5191 BFGS: 50 23:14:21 -185.113715 10.9035 BFGS: 51 23:14:21 -185.659305 11.2928 BFGS: 52 23:14:21 -186.208135 11.6900 BFGS: 53 23:14:21 -186.760450 12.0874 BFGS: 54 23:14:21 -187.316565 12.4859 BFGS: 55 23:14:21 -187.876519 12.8893 BFGS: 56 23:14:21 -188.440145 13.2983 BFGS: 57 23:14:21 -189.007857 13.7058 BFGS: 58 23:14:21 -189.580050 14.1163 BFGS: 59 23:14:21 -190.152606 14.5262 BFGS: 60 23:14:21 -190.725126 14.9387 BFGS: 61 23:14:21 -191.297699 15.3530 BFGS: 62 23:14:21 -191.870646 15.7676 BFGS: 63 23:14:21 -192.444059 16.1844 BFGS: 64 23:14:21 -193.018093 16.6015 BFGS: 65 23:14:21 -193.593612 17.0151 BFGS: 66 23:14:21 -194.170443 17.4314 BFGS: 67 23:14:21 -194.749014 17.8455 BFGS: 68 23:14:21 -195.329454 18.2590 BFGS: 69 23:14:21 -195.912496 18.6706 BFGS: 70 23:14:21 -196.498876 19.0783 BFGS: 71 23:14:22 -197.089853 19.4836 BFGS: 72 23:14:22 -197.683752 19.8855 BFGS: 73 23:14:22 -198.282535 20.2835 BFGS: 74 23:14:22 -198.887255 20.6754 BFGS: 75 23:14:22 -199.497745 21.0642 BFGS: 76 23:14:22 -200.115548 21.4443 BFGS: 77 23:14:22 -200.741494 21.8198 BFGS: 78 23:14:22 -201.376679 22.1884 BFGS: 79 23:14:22 -202.022880 22.5492 BFGS: 80 23:14:22 -202.672726 22.8944 BFGS: 81 23:14:22 -203.322548 23.2246 BFGS: 82 23:14:22 -203.972530 23.5376 BFGS: 83 23:14:22 -204.622603 23.8315 BFGS: 84 23:14:22 -205.273301 24.1053 BFGS: 85 23:14:22 -205.925362 24.3606 BFGS: 86 23:14:22 -206.579979 24.5846 BFGS: 87 23:14:22 -207.235704 24.7856 BFGS: 88 23:14:22 -207.893342 24.9615 BFGS: 89 23:14:22 -208.554437 25.1046 BFGS: 90 23:14:22 -209.217362 25.2191 BFGS: 91 23:14:22 -209.881782 25.3036 BFGS: 92 23:14:22 -210.548175 25.3526 BFGS: 93 23:14:22 -211.215943 25.3669 BFGS: 94 23:14:22 -211.882269 25.3453 BFGS: 95 23:14:23 -212.547792 25.2843 BFGS: 96 23:14:23 -213.211781 25.1815 BFGS: 97 23:14:23 -213.874321 25.0351 BFGS: 98 23:14:23 -214.536856 24.8478 BFGS: 99 23:14:23 -215.207156 25.4096 BFGS: 100 23:14:23 -215.912516 24.3366 BFGS: 101 23:14:23 -216.659971 23.4963 BFGS: 102 23:14:23 -217.464683 22.6463 BFGS: 103 23:14:23 -218.342564 21.7884 BFGS: 104 23:14:23 -219.312225 20.8870 BFGS: 105 23:14:23 -220.396995 19.9123 BFGS: 106 23:14:23 -221.626955 18.8601 BFGS: 107 23:14:23 -223.035927 17.7144 BFGS: 108 23:14:23 -224.670971 16.4622 BFGS: 109 23:14:23 -226.580766 15.1137 BFGS: 110 23:14:23 -228.815665 13.6826 BFGS: 111 23:14:23 -231.416728 12.7630 BFGS: 112 23:14:23 -234.414268 12.0160 BFGS: 113 23:14:23 -237.814213 11.0636 BFGS: 114 23:14:23 -241.600213 9.9060 BFGS: 115 23:14:23 -245.751171 9.5793 BFGS: 116 23:14:24 -250.239254 9.3790 BFGS: 117 23:14:24 -255.038905 9.4638 BFGS: 118 23:14:24 -260.137575 10.2775 BFGS: 119 23:14:24 -265.573277 11.0698 BFGS: 120 23:14:24 -271.651696 11.8437 BFGS: 121 23:14:24 -277.826235 12.3736 BFGS: 122 23:14:24 -283.901178 12.6022 BFGS: 123 23:14:24 -288.970879 12.8909 BFGS: 124 23:14:24 -293.606922 13.1141 BFGS: 125 23:14:24 -297.821026 13.2044 BFGS: 126 23:14:24 -301.589978 13.1282 BFGS: 127 23:14:24 -304.906069 12.8775 BFGS: 128 23:14:24 -307.763940 12.4488 BFGS: 129 23:14:24 -310.177583 11.8433 BFGS: 130 23:14:24 -312.170962 11.0908 BFGS: 131 23:14:24 -313.795733 10.2061 BFGS: 132 23:14:24 -315.128354 9.2539 BFGS: 133 23:14:24 -316.246934 8.4953 BFGS: 134 23:14:24 -317.222030 8.1713 BFGS: 135 23:14:24 -318.085833 7.8108 BFGS: 136 23:14:25 -318.856654 7.4547 BFGS: 137 23:14:25 -319.569696 7.1179 BFGS: 138 23:14:25 -320.245752 6.8066 BFGS: 139 23:14:25 -320.896202 6.5251 BFGS: 140 23:14:25 -321.529113 6.2678 BFGS: 141 23:14:25 -322.149069 6.0367 BFGS: 142 23:14:25 -322.757334 5.8399 BFGS: 143 23:14:25 -323.356849 5.6515 BFGS: 144 23:14:25 -323.949464 5.4837 BFGS: 145 23:14:25 -324.535528 5.3351 BFGS: 146 23:14:25 -325.115871 5.2051 BFGS: 147 23:14:25 -325.689709 5.0941 BFGS: 148 23:14:25 -326.257450 5.0011 BFGS: 149 23:14:25 -326.819507 4.9266 BFGS: 150 23:14:25 -327.376316 4.8690 BFGS: 151 23:14:25 -327.928485 4.8296 BFGS: 152 23:14:25 -328.475140 4.8136 BFGS: 153 23:14:25 -329.018054 4.8102 BFGS: 154 23:14:25 -329.556735 4.8274 BFGS: 155 23:14:26 -330.091687 4.8602 BFGS: 156 23:14:26 -330.623898 4.9109 BFGS: 157 23:14:26 -331.152859 4.9816 BFGS: 158 23:14:26 -331.681006 5.0765 BFGS: 159 23:14:26 -332.208847 5.2179 BFGS: 160 23:14:26 -332.737930 5.4402 BFGS: 161 23:14:26 -333.269042 5.6701 BFGS: 162 23:14:26 -333.803272 5.9089 BFGS: 163 23:14:26 -334.341053 6.1555 BFGS: 164 23:14:26 -334.885146 6.4121 BFGS: 165 23:14:26 -335.434901 6.6768 BFGS: 166 23:14:26 -335.991018 6.9502 BFGS: 167 23:14:26 -336.505248 7.2118 BFGS: 168 23:14:26 -336.929862 7.4398 BFGS: 169 23:14:26 -337.495477 7.6874 BFGS: 170 23:14:26 -338.086484 7.8646 BFGS: 171 23:14:26 -338.695008 8.0598 BFGS: 172 23:14:26 -339.338475 8.2173 BFGS: 173 23:14:27 -340.009010 8.3804 BFGS: 174 23:14:27 -340.717309 8.5229 BFGS: 175 23:14:27 -341.459361 8.6696 BFGS: 176 23:14:27 -342.242196 8.8006 BFGS: 177 23:14:27 -343.064561 8.9298 BFGS: 178 23:14:27 -343.932341 9.0509 BFGS: 179 23:14:27 -344.845893 9.1677 BFGS: 180 23:14:27 -345.809626 9.2774 BFGS: 181 23:14:27 -346.825537 9.3840 BFGS: 182 23:14:27 -347.898959 9.4843 BFGS: 183 23:14:27 -349.032339 9.5808 BFGS: 184 23:14:27 -350.230407 9.6707 BFGS: 185 23:14:27 -351.496326 9.7860 BFGS: 186 23:14:27 -352.833434 9.9249 BFGS: 187 23:14:27 -354.245125 10.0553 BFGS: 188 23:14:27 -355.732602 10.1833 BFGS: 189 23:14:27 -357.297907 10.3057 BFGS: 190 23:14:28 -358.942878 10.4230 BFGS: 191 23:14:28 -360.666961 10.5259 BFGS: 192 23:14:28 -362.470652 10.6181 BFGS: 193 23:14:28 -364.352949 10.6987 BFGS: 194 23:14:28 -366.314594 10.7645 BFGS: 195 23:14:28 -368.355762 10.8133 BFGS: 196 23:14:28 -370.479156 10.8410 BFGS: 197 23:14:28 -372.689234 10.8438 BFGS: 198 23:14:28 -374.996025 10.8171 BFGS: 199 23:14:28 -377.413119 10.7520 BFGS: 200 23:14:28 -379.737131 10.6585 BFGS: 201 23:14:28 -381.930503 10.5416 BFGS: 202 23:14:28 -384.030241 10.4001 BFGS: 203 23:14:28 -386.141455 10.2581 BFGS: 204 23:14:28 -388.360795 10.0681 BFGS: 205 23:14:29 -390.745726 9.7937 BFGS: 206 23:14:29 -392.843290 9.4782 BFGS: 207 23:14:29 -394.699706 9.4234 BFGS: 208 23:14:29 -396.466151 9.2998 BFGS: 209 23:14:29 -398.204863 9.0742 BFGS: 210 23:14:29 -399.934723 8.7786 BFGS: 211 23:14:29 -401.655487 8.4297 BFGS: 212 23:14:29 -403.237747 8.2668 BFGS: 213 23:14:29 -404.688541 8.1747 BFGS: 214 23:14:29 -406.029792 8.1652 BFGS: 215 23:14:29 -407.281132 8.2492 BFGS: 216 23:14:29 -408.456602 8.4046 BFGS: 217 23:14:29 -409.571025 8.6452 BFGS: 218 23:14:29 -410.628581 8.9170 BFGS: 219 23:14:29 -411.641095 9.2573 BFGS: 220 23:14:30 -412.606167 9.6156 BFGS: 221 23:14:30 -413.529130 9.9864 BFGS: 222 23:14:30 -414.414008 10.3726 BFGS: 223 23:14:30 -415.258778 10.7728 BFGS: 224 23:14:30 -416.060510 11.1644 BFGS: 225 23:14:30 -416.828844 11.5368 BFGS: 226 23:14:30 -417.561904 11.8943 BFGS: 227 23:14:30 -418.262387 12.2374 BFGS: 228 23:14:30 -418.931768 12.5645 BFGS: 229 23:14:30 -419.572744 12.8753 BFGS: 230 23:14:30 -420.188292 13.1700 BFGS: 231 23:14:30 -420.781611 13.4864 BFGS: 232 23:14:30 -421.341843 13.7590 BFGS: 233 23:14:30 -421.881725 14.0107 BFGS: 234 23:14:30 -422.414197 14.2508 BFGS: 235 23:14:31 -422.936938 14.4842 BFGS: 236 23:14:31 -423.445564 14.7111 BFGS: 237 23:14:31 -423.933789 14.9288 BFGS: 238 23:14:31 -424.409059 15.1403 BFGS: 239 23:14:31 -424.868085 15.3437 BFGS: 240 23:14:31 -425.316908 15.5488 BFGS: 241 23:14:31 -425.750036 15.7441 BFGS: 242 23:14:31 -426.168542 15.9416 BFGS: 243 23:14:31 -426.567093 16.1221 BFGS: 244 23:14:31 -426.955021 16.2999 BFGS: 245 23:14:31 -427.364358 16.4788 BFGS: 246 23:14:31 -427.826824 16.6565 BFGS: 247 23:14:31 -428.416069 16.8726 BFGS: 248 23:14:31 -429.048924 17.0978 BFGS: 249 23:14:31 -429.673570 17.3090 BFGS: 250 23:14:31 -430.296094 17.5316 BFGS: 251 23:14:32 -430.925453 17.7474 BFGS: 252 23:14:32 -431.539028 17.9561 BFGS: 253 23:14:32 -432.143694 18.1545 BFGS: 254 23:14:32 -432.745249 18.3490 BFGS: 255 23:14:32 -433.346440 18.5415 BFGS: 256 23:14:32 -433.947373 18.7281 BFGS: 257 23:14:32 -434.552616 18.9110 BFGS: 258 23:14:32 -435.163566 19.0900 BFGS: 259 23:14:32 -435.782612 19.2715 BFGS: 260 23:14:32 -436.415258 19.4434 BFGS: 261 23:14:32 -437.061979 19.6146 BFGS: 262 23:14:32 -437.724795 19.7782 BFGS: 263 23:14:32 -438.408397 19.9356 BFGS: 264 23:14:32 -439.112867 20.0899 BFGS: 265 23:14:32 -439.845355 20.2387 BFGS: 266 23:14:32 -440.610679 20.3812 BFGS: 267 23:14:33 -441.414834 20.5276 BFGS: 268 23:14:33 -442.259140 20.6566 BFGS: 269 23:14:33 -443.135172 20.7709 BFGS: 270 23:14:33 -444.062888 20.8734 BFGS: 271 23:14:33 -445.051578 20.9573 BFGS: 272 23:14:33 -446.118072 21.0259 BFGS: 273 23:14:33 -447.257417 21.0755 BFGS: 274 23:14:33 -448.466703 21.5492 BFGS: 275 23:14:33 -449.744627 22.3284 BFGS: 276 23:14:33 -451.074270 23.2069 BFGS: 277 23:14:33 -452.440300 24.1879 BFGS: 278 23:14:33 -453.767846 25.2306 BFGS: 279 23:14:33 -455.070571 26.3301 BFGS: 280 23:14:34 -456.359272 27.5047 BFGS: 281 23:14:34 -457.633095 28.7522 BFGS: 282 23:14:34 -458.901269 30.0704 BFGS: 283 23:14:34 -460.169114 31.4674 BFGS: 284 23:14:34 -461.436871 32.9374 BFGS: 285 23:14:34 -462.710439 34.4782 BFGS: 286 23:14:34 -463.990330 36.0924 BFGS: 287 23:14:34 -465.277029 37.7893 BFGS: 288 23:14:34 -466.570984 39.5653 BFGS: 289 23:14:34 -467.866956 41.4219 BFGS: 290 23:14:34 -469.163393 43.3539 BFGS: 291 23:14:34 -470.459777 45.3738 BFGS: 292 23:14:34 -471.752609 47.4758 BFGS: 293 23:14:34 -473.040169 49.6582 BFGS: 294 23:14:34 -474.333511 51.9177 BFGS: 295 23:14:35 -475.663132 54.2681 BFGS: 296 23:14:35 -477.061972 56.6897 BFGS: 297 23:14:35 -478.578889 59.1673 BFGS: 298 23:14:35 -480.206199 61.6320 BFGS: 299 23:14:35 -481.865332 63.9713 BFGS: 300 23:14:35 -483.392138 66.0792 BFGS: 301 23:14:35 -484.785183 68.0469 BFGS: 302 23:14:35 -486.088881 70.2229 BFGS: 303 23:14:35 -487.338198 72.2366 BFGS: 304 23:14:35 -488.627314 74.2576 BFGS: 305 23:14:35 -490.097985 76.5007 BFGS: 306 23:14:35 -491.964085 79.3304 BFGS: 307 23:14:35 -494.335121 83.1743 BFGS: 308 23:14:35 -496.186208 86.4596 BFGS: 309 23:14:36 -497.503954 87.0202 BFGS: 310 23:14:36 -499.271928 86.0951 BFGS: 311 23:14:36 -500.898612 84.8053 BFGS: 312 23:14:36 -502.670742 83.1876 BFGS: 313 23:14:36 -504.546561 81.4037 BFGS: 314 23:14:36 -506.411016 79.6098 BFGS: 315 23:14:36 -508.198825 77.8857 BFGS: 316 23:14:36 -509.916339 76.2384 BFGS: 317 23:14:36 -511.574403 74.6654 BFGS: 318 23:14:36 -513.179586 73.1646 BFGS: 319 23:14:36 -514.737730 71.7327 BFGS: 320 23:14:36 -516.254064 70.3655 BFGS: 321 23:14:36 -517.733341 69.0583 BFGS: 322 23:14:36 -519.179223 67.8083 BFGS: 323 23:14:37 -520.595477 66.6090 BFGS: 324 23:14:37 -521.985771 65.4574 BFGS: 325 23:14:37 -523.351254 64.3548 BFGS: 326 23:14:37 -524.696390 63.2895 BFGS: 327 23:14:37 -526.023929 62.2661 BFGS: 328 23:14:37 -527.333768 61.2778 BFGS: 329 23:14:37 -528.629830 60.3180 BFGS: 330 23:14:37 -529.913843 59.3877 BFGS: 331 23:14:37 -531.187315 58.4840 BFGS: 332 23:14:37 -532.450486 57.6103 BFGS: 333 23:14:37 -533.705474 56.7594 BFGS: 334 23:14:37 -534.953139 55.9309 BFGS: 335 23:14:37 -536.193778 55.1253 BFGS: 336 23:14:37 -537.428490 54.3415 BFGS: 337 23:14:37 -538.658462 53.5796 BFGS: 338 23:14:38 -539.882944 52.8417 BFGS: 339 23:14:38 -541.100420 52.1209 BFGS: 340 23:14:38 -542.314623 51.4152 BFGS: 341 23:14:38 -543.524297 50.7290 BFGS: 342 23:14:38 -544.731201 50.0573 BFGS: 343 23:14:38 -545.935410 49.4001 BFGS: 344 23:14:38 -547.138075 48.7549 BFGS: 345 23:14:38 -548.337631 48.1302 BFGS: 346 23:14:38 -549.533847 47.5173 BFGS: 347 23:14:38 -550.728042 46.9154 BFGS: 348 23:14:38 -551.919515 46.3259 BFGS: 349 23:14:38 -553.107656 45.7468 BFGS: 350 23:14:38 -554.293577 45.1772 BFGS: 351 23:14:38 -555.477409 44.6167 BFGS: 352 23:14:39 -556.659316 44.0647 BFGS: 353 23:14:39 -557.839481 43.5208 BFGS: 354 23:14:39 -559.018122 42.9819 BFGS: 355 23:14:39 -560.195011 42.4515 BFGS: 356 23:14:39 -561.369785 41.9315 BFGS: 357 23:14:39 -562.544047 41.4157 BFGS: 358 23:14:39 -563.717812 40.9052 BFGS: 359 23:14:39 -564.891372 40.3996 BFGS: 360 23:14:39 -566.065000 39.8987 BFGS: 361 23:14:39 -567.238983 39.4021 BFGS: 362 23:14:39 -568.413681 38.9112 BFGS: 363 23:14:39 -569.588508 38.4221 BFGS: 364 23:14:39 -570.764720 37.9371 BFGS: 365 23:14:39 -571.942751 37.4551 BFGS: 366 23:14:40 -573.122868 36.9759 BFGS: 367 23:14:40 -574.305469 36.5016 BFGS: 368 23:14:40 -575.490237 36.0286 BFGS: 369 23:14:40 -576.677201 35.5601 BFGS: 370 23:14:40 -577.868150 35.0897 BFGS: 371 23:14:40 -579.063062 34.6193 BFGS: 372 23:14:40 -580.262846 34.1479 BFGS: 373 23:14:40 -581.468461 33.6746 BFGS: 374 23:14:40 -582.681109 33.1963 BFGS: 375 23:14:40 -583.901362 32.7171 BFGS: 376 23:14:40 -585.132152 32.2286 BFGS: 377 23:14:40 -586.373207 31.7324 BFGS: 378 23:14:40 -587.629252 31.2179 BFGS: 379 23:14:40 -588.903714 30.6842 BFGS: 380 23:14:41 -590.202908 30.1139 BFGS: 381 23:14:41 -591.535613 29.5005 BFGS: 382 23:14:41 -592.916624 28.8284 BFGS: 383 23:14:41 -594.361010 28.0865 BFGS: 384 23:14:41 -595.877148 27.7429 BFGS: 385 23:14:41 -597.464087 27.7444 BFGS: 386 23:14:41 -599.116794 27.6979 BFGS: 387 23:14:41 -600.842520 27.5968 BFGS: 388 23:14:41 -602.636551 27.4302 BFGS: 389 23:14:41 -604.500800 27.1750 BFGS: 390 23:14:41 -606.420350 26.8063 BFGS: 391 23:14:41 -608.352695 26.3252 BFGS: 392 23:14:41 -610.245649 25.7387 BFGS: 393 23:14:41 -612.062034 25.0793 BFGS: 394 23:14:42 -613.798420 24.3393 BFGS: 395 23:14:42 -615.470282 23.5358 BFGS: 396 23:14:42 -617.081038 22.6774 BFGS: 397 23:14:42 -618.622057 21.7548 BFGS: 398 23:14:42 -620.094513 20.7865 BFGS: 399 23:14:42 -621.502694 19.7783 BFGS: 400 23:14:42 -622.843911 18.6965 BFGS: 401 23:14:42 -624.118342 17.5711 BFGS: 402 23:14:42 -625.323424 16.4050 BFGS: 403 23:14:42 -626.450413 15.1589 BFGS: 404 23:14:42 -627.498938 15.2299 BFGS: 405 23:14:42 -628.464893 15.4825 BFGS: 406 23:14:42 -629.344764 15.7671 BFGS: 407 23:14:42 -630.136623 16.0845 BFGS: 408 23:14:43 -630.836635 16.4352 BFGS: 409 23:14:43 -631.446012 16.8074 BFGS: 410 23:14:43 -631.967998 17.1928 BFGS: 411 23:14:43 -632.406750 17.5866 BFGS: 412 23:14:43 -632.777227 17.9635 BFGS: 413 23:14:43 -633.103060 18.2906 BFGS: 414 23:14:43 -633.422163 18.5240 BFGS: 415 23:14:43 -633.797238 18.6055 BFGS: 416 23:14:43 -634.303495 18.5213 BFGS: 417 23:14:43 -635.014207 18.3031 BFGS: 418 23:14:43 -635.976419 17.9876 BFGS: 419 23:14:43 -637.293790 17.5888 BFGS: 420 23:14:43 -638.854885 17.2957 BFGS: 421 23:14:43 -639.972666 17.4108 BFGS: 422 23:14:44 -640.686823 17.4471 BFGS: 423 23:14:44 -641.217338 17.3321 BFGS: 424 23:14:44 -641.740680 16.0804 BFGS: 425 23:14:44 -642.390960 15.4556 BFGS: 426 23:14:44 -643.845675 10.6596 BFGS: 427 23:14:44 -644.931054 9.4708 BFGS: 428 23:14:44 -645.820383 9.4359 BFGS: 429 23:14:44 -646.666615 9.3187 BFGS: 430 23:14:44 -647.490093 9.1601 BFGS: 431 23:14:44 -648.294953 8.9688 BFGS: 432 23:14:44 -649.082365 8.7468 BFGS: 433 23:14:44 -649.850711 8.5007 BFGS: 434 23:14:44 -650.597405 8.2353 BFGS: 435 23:14:44 -651.321780 7.9690 BFGS: 436 23:14:45 -652.019899 7.6821 BFGS: 437 23:14:45 -652.690168 7.3960 BFGS: 438 23:14:45 -653.329216 7.0995 BFGS: 439 23:14:45 -653.934517 6.7970 BFGS: 440 23:14:45 -654.503216 6.7704 BFGS: 441 23:14:45 -655.033983 7.0268 BFGS: 442 23:14:45 -655.524694 7.2953 BFGS: 443 23:14:45 -655.974088 7.5801 BFGS: 444 23:14:45 -656.381907 7.8588 BFGS: 445 23:14:45 -656.749126 8.1498 BFGS: 446 23:14:45 -657.077820 8.4514 BFGS: 447 23:14:45 -657.372214 8.7525 BFGS: 448 23:14:45 -657.637492 9.0221 BFGS: 449 23:14:45 -657.884434 9.2897 BFGS: 450 23:14:45 -658.124660 9.5051 BFGS: 451 23:14:46 -658.371339 9.7096 BFGS: 452 23:14:46 -658.641041 9.8066 BFGS: 453 23:14:46 -658.950694 9.7582 BFGS: 454 23:14:46 -659.315075 9.5261 BFGS: 455 23:14:46 -659.740115 9.1426 BFGS: 456 23:14:46 -660.220855 8.7247 BFGS: 457 23:14:46 -660.692236 7.7556 BFGS: 458 23:14:46 -661.077836 6.5952 BFGS: 459 23:14:46 -661.356004 6.5717 BFGS: 460 23:14:46 -661.587742 6.3372 BFGS: 461 23:14:46 -661.812897 5.7821 BFGS: 462 23:14:46 -662.054427 4.7632 BFGS: 463 23:14:46 -662.341788 3.8972 BFGS: 464 23:14:46 -662.520217 3.5852 BFGS: 465 23:14:46 -662.657302 2.8754 BFGS: 466 23:14:47 -662.703781 2.3387 BFGS: 467 23:14:47 -662.713253 2.2130 BFGS: 468 23:14:47 -662.729705 2.0504 BFGS: 469 23:14:47 -662.756404 1.8487 BFGS: 470 23:14:47 -662.818259 1.4668 BFGS: 471 23:14:47 -662.910498 1.3232 BFGS: 472 23:14:47 -663.011990 1.1210 BFGS: 473 23:14:47 -663.074073 1.2648 BFGS: 474 23:14:47 -663.104908 1.0538 BFGS: 475 23:14:47 -663.123417 1.1955 BFGS: 476 23:14:47 -663.134850 1.5556 BFGS: 477 23:14:47 -663.140341 1.9377 BFGS: 478 23:14:47 -663.142977 2.1124 BFGS: 479 23:14:47 -663.144766 2.3192 BFGS: 480 23:14:47 -663.145516 2.3620 BFGS: 481 23:14:48 -663.148929 2.5031 BFGS: 482 23:14:48 -663.151182 2.5569 BFGS: 483 23:14:48 -663.158470 2.6440 BFGS: 484 23:14:48 -663.175153 2.7783 BFGS: 485 23:14:48 -663.225414 3.0764 BFGS: 486 23:14:48 -663.305229 3.6015 BFGS: 487 23:14:48 -663.393116 4.4392 BFGS: 488 23:14:48 -663.472888 5.3461 BFGS: 489 23:14:48 -663.792442 5.4103 BFGS: 490 23:14:48 -663.935414 6.2602 BFGS: 491 23:14:48 -664.339855 5.8796 BFGS: 492 23:14:48 -664.741139 6.1068 BFGS: 493 23:14:48 -665.199231 6.2015 BFGS: 494 23:14:48 -665.694545 6.3166 BFGS: 495 23:14:48 -666.218979 6.4524 BFGS: 496 23:14:49 -666.770704 6.6052 BFGS: 497 23:14:49 -667.351022 6.7511 BFGS: 498 23:14:49 -667.963792 6.9196 BFGS: 499 23:14:49 -668.605781 7.0899 BFGS: 500 23:14:49 -669.280916 7.2742 BFGS: 501 23:14:49 -669.987883 7.4696 BFGS: 502 23:14:49 -670.730426 7.6607 BFGS: 503 23:14:49 -671.504677 7.8550 BFGS: 504 23:14:49 -672.314047 8.0520 BFGS: 505 23:14:49 -673.161880 8.2536 BFGS: 506 23:14:49 -674.047295 8.4582 BFGS: 507 23:14:49 -674.972147 8.6617 BFGS: 508 23:14:49 -675.936375 8.8669 BFGS: 509 23:14:49 -676.938116 9.0646 BFGS: 510 23:14:49 -677.976374 9.2523 BFGS: 511 23:14:50 -679.059934 9.4389 BFGS: 512 23:14:50 -680.192383 9.6473 BFGS: 513 23:14:50 -681.364780 9.8268 BFGS: 514 23:14:50 -682.583762 9.9966 BFGS: 515 23:14:50 -683.844010 10.1649 BFGS: 516 23:14:50 -685.143071 10.3153 BFGS: 517 23:14:50 -686.485050 10.4539 BFGS: 518 23:14:50 -687.865717 10.5733 BFGS: 519 23:14:50 -689.286151 10.6902 BFGS: 520 23:14:50 -690.734473 10.7697 BFGS: 521 23:14:50 -692.218068 10.8378 BFGS: 522 23:14:50 -693.720125 10.8794 BFGS: 523 23:14:50 -695.226552 10.8916 BFGS: 524 23:14:50 -696.723663 10.8680 BFGS: 525 23:14:51 -698.187561 10.7945 BFGS: 526 23:14:51 -699.600383 10.6833 BFGS: 527 23:14:51 -700.934909 10.4971 BFGS: 528 23:14:51 -702.193038 10.2812 BFGS: 529 23:14:51 -703.350032 9.9973 BFGS: 530 23:14:51 -704.418383 9.6765 BFGS: 531 23:14:51 -705.397207 9.3233 BFGS: 532 23:14:51 -706.293603 8.9348 BFGS: 533 23:14:51 -707.113910 8.5226 BFGS: 534 23:14:51 -707.864051 8.0973 BFGS: 535 23:14:51 -708.550040 7.6512 BFGS: 536 23:14:51 -709.179162 7.1963 BFGS: 537 23:14:51 -709.752917 6.7278 BFGS: 538 23:14:51 -710.276981 6.2659 BFGS: 539 23:14:51 -710.751948 5.7893 BFGS: 540 23:14:52 -711.181855 5.3108 BFGS: 541 23:14:52 -711.567410 4.8339 BFGS: 542 23:14:52 -711.911649 4.3537 BFGS: 543 23:14:52 -712.215335 3.8863 BFGS: 544 23:14:52 -712.479995 3.4114 BFGS: 545 23:14:52 -712.708021 2.9300 BFGS: 546 23:14:52 -712.899729 2.4577 BFGS: 547 23:14:52 -713.055802 1.9840 BFGS: 548 23:14:52 -713.178561 1.5320 BFGS: 549 23:14:52 -713.267599 1.0578 BFGS: 550 23:14:52 -713.325247 0.6300 BFGS: 551 23:14:52 -713.351454 0.3799 BFGS: 552 23:14:52 -713.353480 0.3399 BFGS: 553 23:14:52 -713.354970 0.0848 BFGS: 554 23:14:53 -713.355069 0.0741 BFGS: 555 23:14:53 -713.355361 0.0240 BFGS: 556 23:14:53 -713.355393 0.0192 BFGS: 557 23:14:53 -713.355413 0.0078 BFGS: 558 23:14:53 -713.355415 0.0039 BFGS: 559 23:14:53 -713.355416 0.0017 BFGS: 560 23:14:53 -713.355416 0.0007 BFGS: 561 23:14:53 -713.355416 0.0002 BFGS: 562 23:14:53 -713.355416 0.0000 BFGS: 563 23:14:53 -713.355416 0.0000 BFGS: 564 23:14:53 -713.355416 0.0000 BFGS: 565 23:14:53 -713.355416 0.0000 BFGS: 566 23:14:53 -713.355416 0.0000 BFGS: 567 23:14:53 -713.355416 0.0000 BFGS: 568 23:14:54 -713.355416 0.0000 BFGS: 569 23:14:54 -713.355416 0.0000 BFGS: 570 23:14:54 -713.355416 0.0000 Minimization converged after 570 steps. Maximum force component: 3.406050983628411e-09 eV/Angstrom Maximum stress component: 2.850278673125935e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 1.43789943e-32] [1.00000000e+00 3.34678652e-33 5.00000000e-01] [5.00000000e-01 5.00000000e-01 3.19624306e-16] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.00000000e+00 1.33135757e-01 2.50000000e-01] [5.00000000e-01 6.33135757e-01 2.50000000e-01] [1.00000000e+00 8.66864243e-01 7.50000000e-01] [5.00000000e-01 3.66864243e-01 7.50000000e-01] [6.19192752e-01 6.88904773e-01 9.02072971e-01] [3.80807248e-01 6.88904773e-01 5.97927029e-01] [1.19192752e-01 1.88904773e-01 9.02072971e-01] [8.80807248e-01 1.88904773e-01 5.97927029e-01] [3.80807248e-01 3.11095227e-01 9.79270286e-02] [6.19192752e-01 3.11095227e-01 4.02072971e-01] [8.80807248e-01 8.11095227e-01 9.79270286e-02] [1.19192752e-01 8.11095227e-01 4.02072971e-01] [6.82938714e-01 8.97231415e-01 6.27049144e-01] [3.17061286e-01 8.97231415e-01 8.72950856e-01] [1.82938714e-01 3.97231415e-01 6.27049144e-01] [8.17061286e-01 3.97231415e-01 8.72950856e-01] [3.17061286e-01 1.02768585e-01 3.72950856e-01] [6.82938714e-01 1.02768585e-01 1.27049144e-01] [8.17061286e-01 6.02768585e-01 3.72950856e-01] [1.82938714e-01 6.02768585e-01 1.27049144e-01]] cellpar = Cell([[5.532656173487102, -3.725991755068797e-17, 3.044859068370624], [-1.4968769273762318e-20, 3.6829213822967715, 3.099860079269123e-17], [-4.188112402124288, 9.175281174603448e-18, 1.8633313223282328]]) forces = [[ 5.49217942e-29 -2.32425016e-29 -9.23201482e-30] [-1.05722821e-28 2.31616660e-46 4.70370955e-29] [-7.03193949e-29 2.32425016e-29 1.39106666e-29] [ 1.05722821e-28 -2.31616660e-46 -4.70370955e-29] [ 1.13308311e-28 -1.86633686e-09 -1.57557165e-26] [ 1.66169721e-28 -1.86633686e-09 -1.57792350e-26] [-4.72315484e-29 1.86633686e-09 1.57263183e-26] [-6.04469009e-29 1.86633686e-09 1.57321979e-26] [-1.80130598e-09 -1.48686594e-09 -5.88660141e-10] [ 1.80130598e-09 -1.48686594e-09 5.88660141e-10] [-1.80130598e-09 -1.48686594e-09 -5.88660141e-10] [ 1.80130598e-09 -1.48686594e-09 5.88660141e-10] [ 1.80130598e-09 1.48686594e-09 5.88660141e-10] [-1.80130598e-09 1.48686594e-09 -5.88660141e-10] [ 1.80130598e-09 1.48686594e-09 5.88660141e-10] [-1.80130598e-09 1.48686594e-09 -5.88660141e-10] [ 2.06424879e-09 -2.07169989e-09 3.40605098e-09] [-2.06424879e-09 -2.07169989e-09 -3.40605098e-09] [ 2.06424879e-09 -2.07169989e-09 3.40605098e-09] [-2.06424879e-09 -2.07169989e-09 -3.40605098e-09] [-2.06424879e-09 2.07169989e-09 -3.40605098e-09] [ 2.06424879e-09 2.07169989e-09 3.40605098e-09] [-2.06424879e-09 2.07169989e-09 -3.40605098e-09] [ 2.06424879e-09 2.07169989e-09 3.40605098e-09]] stress = [ 2.85027867e-10 -9.43667809e-11 -2.84052006e-10 -2.09543510e-26 -9.58806748e-11 1.11641900e-30] energy per atom = -29.72314234940309 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0