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 09:32:49 -103.783725 22.565175 BFGS: 1 09:32:50 -119.014363 19.975080 BFGS: 2 09:32:50 -130.953687 16.627829 BFGS: 3 09:32:50 -139.326894 13.683463 BFGS: 4 09:32:50 -148.180706 9.131204 BFGS: 5 09:32:50 -154.228261 7.925040 BFGS: 6 09:32:51 -157.563698 6.294461 BFGS: 7 09:32:51 -160.801268 4.034296 BFGS: 8 09:32:51 -162.205678 3.332579 BFGS: 9 09:32:51 -163.027735 3.952451 BFGS: 10 09:32:51 -163.673337 4.357140 BFGS: 11 09:32:51 -164.263987 4.654908 BFGS: 12 09:32:52 -164.839375 4.900981 BFGS: 13 09:32:52 -165.413511 5.151436 BFGS: 14 09:32:52 -165.991436 5.375550 BFGS: 15 09:32:52 -166.575112 5.582514 BFGS: 16 09:32:52 -167.163436 5.763201 BFGS: 17 09:32:52 -167.754649 5.922880 BFGS: 18 09:32:53 -168.346276 6.059874 BFGS: 19 09:32:53 -168.935071 6.174329 BFGS: 20 09:32:53 -169.518225 6.261427 BFGS: 21 09:32:53 -170.091111 6.320716 BFGS: 22 09:32:53 -170.650667 6.352127 BFGS: 23 09:32:54 -171.194994 6.438696 BFGS: 24 09:32:54 -171.725043 6.530054 BFGS: 25 09:32:54 -172.242767 6.615674 BFGS: 26 09:32:54 -172.749841 6.698647 BFGS: 27 09:32:54 -173.249506 6.780426 BFGS: 28 09:32:54 -173.744835 6.862245 BFGS: 29 09:32:55 -174.238370 6.945025 BFGS: 30 09:32:55 -174.732008 7.029373 BFGS: 31 09:32:55 -175.227336 7.124484 BFGS: 32 09:32:55 -175.724511 7.213068 BFGS: 33 09:32:56 -176.224504 7.303549 BFGS: 34 09:32:56 -176.727507 7.395997 BFGS: 35 09:32:56 -177.233376 7.490123 BFGS: 36 09:32:56 -177.743167 7.605047 BFGS: 37 09:32:56 -178.253407 7.702280 BFGS: 38 09:32:56 -178.766348 7.800505 BFGS: 39 09:32:57 -179.281887 7.899453 BFGS: 40 09:32:57 -179.799936 7.998851 BFGS: 41 09:32:57 -180.320425 8.098416 BFGS: 42 09:32:57 -180.843306 8.197855 BFGS: 43 09:32:57 -181.368555 8.316824 BFGS: 44 09:32:58 -181.896294 8.671359 BFGS: 45 09:32:58 -182.426021 9.029656 BFGS: 46 09:32:58 -182.958743 9.394767 BFGS: 47 09:32:58 -183.493381 9.764194 BFGS: 48 09:32:59 -184.030749 10.138620 BFGS: 49 09:32:59 -184.571032 10.519084 BFGS: 50 09:32:59 -185.113715 10.903501 BFGS: 51 09:32:59 -185.659305 11.292810 BFGS: 52 09:32:59 -186.208135 11.689989 BFGS: 53 09:33:00 -186.760450 12.087441 BFGS: 54 09:33:00 -187.316565 12.485924 BFGS: 55 09:33:00 -187.876519 12.889298 BFGS: 56 09:33:01 -188.440145 13.298277 BFGS: 57 09:33:01 -189.007857 13.705816 BFGS: 58 09:33:01 -189.580050 14.116268 BFGS: 59 09:33:01 -190.152606 14.526239 BFGS: 60 09:33:02 -190.725126 14.938734 BFGS: 61 09:33:02 -191.297699 15.353022 BFGS: 62 09:33:02 -191.870646 15.767581 BFGS: 63 09:33:02 -192.444059 16.184416 BFGS: 64 09:33:02 -193.018093 16.601521 BFGS: 65 09:33:03 -193.593612 17.015104 BFGS: 66 09:33:03 -194.170443 17.431421 BFGS: 67 09:33:03 -194.749014 17.845478 BFGS: 68 09:33:03 -195.329454 18.259012 BFGS: 69 09:33:04 -195.912496 18.670584 BFGS: 70 09:33:04 -196.498876 19.078298 BFGS: 71 09:33:04 -197.089853 19.483554 BFGS: 72 09:33:04 -197.683752 19.885500 BFGS: 73 09:33:05 -198.282535 20.283550 BFGS: 74 09:33:05 -198.887255 20.675427 BFGS: 75 09:33:05 -199.497745 21.064167 BFGS: 76 09:33:05 -200.115548 21.444309 BFGS: 77 09:33:06 -200.741494 21.819840 BFGS: 78 09:33:06 -201.376679 22.188409 BFGS: 79 09:33:06 -202.022880 22.549208 BFGS: 80 09:33:06 -202.672726 22.894375 BFGS: 81 09:33:07 -203.322548 23.224631 BFGS: 82 09:33:07 -203.972530 23.537555 BFGS: 83 09:33:07 -204.622603 23.831493 BFGS: 84 09:33:08 -205.273301 24.105326 BFGS: 85 09:33:08 -205.925362 24.360591 BFGS: 86 09:33:08 -206.579979 24.584593 BFGS: 87 09:33:09 -207.235704 24.785608 BFGS: 88 09:33:09 -207.893342 24.961453 BFGS: 89 09:33:09 -208.554437 25.104623 BFGS: 90 09:33:10 -209.217362 25.219098 BFGS: 91 09:33:10 -209.881782 25.303562 BFGS: 92 09:33:10 -210.548175 25.352621 BFGS: 93 09:33:11 -211.215943 25.366937 BFGS: 94 09:33:11 -211.882269 25.345343 BFGS: 95 09:33:11 -212.547792 25.284264 BFGS: 96 09:33:12 -213.211781 25.181527 BFGS: 97 09:33:12 -213.874321 25.035130 BFGS: 98 09:33:12 -214.536856 24.847808 BFGS: 99 09:33:13 -215.207156 25.409584 BFGS: 100 09:33:13 -215.912516 24.336585 BFGS: 101 09:33:13 -216.659971 23.496307 BFGS: 102 09:33:13 -217.464683 22.646298 BFGS: 103 09:33:14 -218.342564 21.788420 BFGS: 104 09:33:14 -219.312225 20.887025 BFGS: 105 09:33:14 -220.396995 19.912340 BFGS: 106 09:33:15 -221.626955 18.860108 BFGS: 107 09:33:15 -223.035927 17.714365 BFGS: 108 09:33:15 -224.670971 16.462203 BFGS: 109 09:33:16 -226.580766 15.113741 BFGS: 110 09:33:16 -228.815665 13.682626 BFGS: 111 09:33:17 -231.416728 12.762977 BFGS: 112 09:33:17 -234.414268 12.016031 BFGS: 113 09:33:17 -237.814213 11.063607 BFGS: 114 09:33:18 -241.600213 9.905999 BFGS: 115 09:33:18 -245.751171 9.579299 BFGS: 116 09:33:18 -250.239254 9.379030 BFGS: 117 09:33:18 -255.038905 9.463789 BFGS: 118 09:33:19 -260.137575 10.277475 BFGS: 119 09:33:19 -265.573277 11.069801 BFGS: 120 09:33:19 -271.651696 11.843691 BFGS: 121 09:33:19 -277.826235 12.373630 BFGS: 122 09:33:20 -283.901178 12.602195 BFGS: 123 09:33:20 -288.970879 12.890948 BFGS: 124 09:33:20 -293.606922 13.114103 BFGS: 125 09:33:21 -297.821026 13.204385 BFGS: 126 09:33:21 -301.589978 13.128183 BFGS: 127 09:33:21 -304.906069 12.877502 BFGS: 128 09:33:22 -307.763940 12.448847 BFGS: 129 09:33:22 -310.177583 11.843283 BFGS: 130 09:33:22 -312.170962 11.090817 BFGS: 131 09:33:23 -313.795733 10.206098 BFGS: 132 09:33:23 -315.128354 9.253875 BFGS: 133 09:33:24 -316.246934 8.495283 BFGS: 134 09:33:24 -317.222030 8.171253 BFGS: 135 09:33:24 -318.085833 7.810806 BFGS: 136 09:33:25 -318.856654 7.454738 BFGS: 137 09:33:25 -319.569696 7.117903 BFGS: 138 09:33:26 -320.245752 6.806611 BFGS: 139 09:33:26 -320.896202 6.525123 BFGS: 140 09:33:26 -321.529113 6.267771 BFGS: 141 09:33:27 -322.149069 6.036683 BFGS: 142 09:33:27 -322.757334 5.839881 BFGS: 143 09:33:27 -323.356849 5.651494 BFGS: 144 09:33:28 -323.949464 5.483709 BFGS: 145 09:33:28 -324.535528 5.335071 BFGS: 146 09:33:28 -325.115871 5.205065 BFGS: 147 09:33:29 -325.689709 5.094125 BFGS: 148 09:33:29 -326.257450 5.001134 BFGS: 149 09:33:29 -326.819507 4.926650 BFGS: 150 09:33:30 -327.376316 4.869021 BFGS: 151 09:33:30 -327.928485 4.829641 BFGS: 152 09:33:30 -328.475140 4.813644 BFGS: 153 09:33:31 -329.018054 4.810164 BFGS: 154 09:33:31 -329.556735 4.827362 BFGS: 155 09:33:31 -330.091687 4.860165 BFGS: 156 09:33:32 -330.623898 4.910898 BFGS: 157 09:33:32 -331.152859 4.981583 BFGS: 158 09:33:33 -331.681006 5.076544 BFGS: 159 09:33:33 -332.208847 5.217911 BFGS: 160 09:33:34 -332.737930 5.440203 BFGS: 161 09:33:34 -333.269042 5.670054 BFGS: 162 09:33:35 -333.803272 5.908885 BFGS: 163 09:33:35 -334.341053 6.155502 BFGS: 164 09:33:36 -334.885146 6.412115 BFGS: 165 09:33:36 -335.434901 6.676789 BFGS: 166 09:33:36 -335.991018 6.950238 BFGS: 167 09:33:36 -336.505248 7.211758 BFGS: 168 09:33:37 -336.929862 7.439784 BFGS: 169 09:33:37 -337.495477 7.687430 BFGS: 170 09:33:37 -338.086484 7.864647 BFGS: 171 09:33:38 -338.695008 8.059769 BFGS: 172 09:33:38 -339.338475 8.217275 BFGS: 173 09:33:38 -340.009010 8.380391 BFGS: 174 09:33:39 -340.717309 8.522902 BFGS: 175 09:33:39 -341.459361 8.669611 BFGS: 176 09:33:39 -342.242196 8.800599 BFGS: 177 09:33:40 -343.064561 8.929828 BFGS: 178 09:33:40 -343.932341 9.050926 BFGS: 179 09:33:40 -344.845893 9.167695 BFGS: 180 09:33:41 -345.809626 9.277413 BFGS: 181 09:33:41 -346.825537 9.383974 BFGS: 182 09:33:41 -347.898959 9.484273 BFGS: 183 09:33:42 -349.032339 9.580776 BFGS: 184 09:33:42 -350.230407 9.670727 BFGS: 185 09:33:43 -351.496326 9.786019 BFGS: 186 09:33:43 -352.833434 9.924850 BFGS: 187 09:33:43 -354.245125 10.055345 BFGS: 188 09:33:43 -355.732602 10.183330 BFGS: 189 09:33:44 -357.297907 10.305738 BFGS: 190 09:33:44 -358.942878 10.422991 BFGS: 191 09:33:44 -360.666961 10.525895 BFGS: 192 09:33:45 -362.470652 10.618124 BFGS: 193 09:33:45 -364.352949 10.698675 BFGS: 194 09:33:46 -366.314594 10.764507 BFGS: 195 09:33:46 -368.355762 10.813274 BFGS: 196 09:33:47 -370.479156 10.841019 BFGS: 197 09:33:47 -372.689234 10.843771 BFGS: 198 09:33:48 -374.996025 10.817086 BFGS: 199 09:33:48 -377.413119 10.752038 BFGS: 200 09:33:48 -379.737131 10.658481 BFGS: 201 09:33:49 -381.930503 10.541602 BFGS: 202 09:33:49 -384.030241 10.400122 BFGS: 203 09:33:49 -386.141455 10.258142 BFGS: 204 09:33:50 -388.360795 10.068138 BFGS: 205 09:33:50 -390.745726 9.793655 BFGS: 206 09:33:51 -392.843290 9.478199 BFGS: 207 09:33:51 -394.699706 9.423363 BFGS: 208 09:33:51 -396.466151 9.299811 BFGS: 209 09:33:52 -398.204863 9.074215 BFGS: 210 09:33:52 -399.934723 8.778645 BFGS: 211 09:33:53 -401.655487 8.429675 BFGS: 212 09:33:53 -403.237747 8.266833 BFGS: 213 09:33:53 -404.688541 8.174660 BFGS: 214 09:33:54 -406.029792 8.165234 BFGS: 215 09:33:54 -407.281132 8.249195 BFGS: 216 09:33:54 -408.456602 8.404557 BFGS: 217 09:33:55 -409.571025 8.645222 BFGS: 218 09:33:55 -410.628581 8.917028 BFGS: 219 09:33:55 -411.641095 9.257256 BFGS: 220 09:33:56 -412.606167 9.615641 BFGS: 221 09:33:56 -413.529130 9.986441 BFGS: 222 09:33:57 -414.414008 10.372599 BFGS: 223 09:33:57 -415.258778 10.772824 BFGS: 224 09:33:58 -416.060510 11.164410 BFGS: 225 09:33:58 -416.828844 11.536835 BFGS: 226 09:33:59 -417.561904 11.894283 BFGS: 227 09:33:59 -418.262387 12.237428 BFGS: 228 09:34:00 -418.931768 12.564549 BFGS: 229 09:34:00 -419.572744 12.875253 BFGS: 230 09:34:00 -420.188292 13.170000 BFGS: 231 09:34:01 -420.781611 13.486412 BFGS: 232 09:34:01 -421.341843 13.759019 BFGS: 233 09:34:02 -421.881725 14.010698 BFGS: 234 09:34:02 -422.414197 14.250828 BFGS: 235 09:34:02 -422.936938 14.484151 BFGS: 236 09:34:03 -423.445564 14.711094 BFGS: 237 09:34:03 -423.933789 14.928771 BFGS: 238 09:34:03 -424.409059 15.140324 BFGS: 239 09:34:04 -424.868085 15.343728 BFGS: 240 09:34:04 -425.316908 15.548780 BFGS: 241 09:34:05 -425.750036 15.744087 BFGS: 242 09:34:05 -426.168542 15.941649 BFGS: 243 09:34:06 -426.567093 16.122133 BFGS: 244 09:34:06 -426.955021 16.299874 BFGS: 245 09:34:07 -427.364358 16.478774 BFGS: 246 09:34:07 -427.826824 16.656500 BFGS: 247 09:34:07 -428.416069 16.872566 BFGS: 248 09:34:08 -429.048924 17.097753 BFGS: 249 09:34:08 -429.673570 17.308997 BFGS: 250 09:34:08 -430.296094 17.531600 BFGS: 251 09:34:09 -430.925453 17.747442 BFGS: 252 09:34:09 -431.539028 17.956054 BFGS: 253 09:34:09 -432.143694 18.154465 BFGS: 254 09:34:10 -432.745249 18.349032 BFGS: 255 09:34:10 -433.346440 18.541495 BFGS: 256 09:34:11 -433.947373 18.728095 BFGS: 257 09:34:11 -434.552616 18.911037 BFGS: 258 09:34:11 -435.163566 19.090036 BFGS: 259 09:34:12 -435.782612 19.271506 BFGS: 260 09:34:12 -436.415258 19.443375 BFGS: 261 09:34:13 -437.061979 19.614650 BFGS: 262 09:34:13 -437.724795 19.778217 BFGS: 263 09:34:14 -438.408397 19.935578 BFGS: 264 09:34:14 -439.112867 20.089903 BFGS: 265 09:34:14 -439.845355 20.238710 BFGS: 266 09:34:15 -440.610679 20.381208 BFGS: 267 09:34:15 -441.414834 20.527647 BFGS: 268 09:34:15 -442.259140 20.656573 BFGS: 269 09:34:16 -443.135172 20.770873 BFGS: 270 09:34:16 -444.062888 20.873431 BFGS: 271 09:34:17 -445.051578 20.957328 BFGS: 272 09:34:17 -446.118072 21.025874 BFGS: 273 09:34:18 -447.257417 21.075486 BFGS: 274 09:34:18 -448.466703 21.549151 BFGS: 275 09:34:18 -449.744627 22.328353 BFGS: 276 09:34:19 -451.074270 23.206947 BFGS: 277 09:34:19 -452.440300 24.187884 BFGS: 278 09:34:20 -453.767846 25.230579 BFGS: 279 09:34:20 -455.070571 26.330118 BFGS: 280 09:34:20 -456.359272 27.504722 BFGS: 281 09:34:21 -457.633095 28.752179 BFGS: 282 09:34:21 -458.901269 30.070374 BFGS: 283 09:34:21 -460.169114 31.467418 BFGS: 284 09:34:21 -461.436871 32.937443 BFGS: 285 09:34:22 -462.710439 34.478223 BFGS: 286 09:34:22 -463.990330 36.092390 BFGS: 287 09:34:22 -465.277029 37.789260 BFGS: 288 09:34:23 -466.570984 39.565269 BFGS: 289 09:34:23 -467.866956 41.421858 BFGS: 290 09:34:23 -469.163393 43.353850 BFGS: 291 09:34:23 -470.459777 45.373793 BFGS: 292 09:34:24 -471.752609 47.475798 BFGS: 293 09:34:24 -473.040169 49.658214 BFGS: 294 09:34:24 -474.333511 51.917748 BFGS: 295 09:34:25 -475.663132 54.268063 BFGS: 296 09:34:25 -477.061972 56.689684 BFGS: 297 09:34:25 -478.578889 59.167334 BFGS: 298 09:34:25 -480.206199 61.631955 BFGS: 299 09:34:26 -481.865332 63.971309 BFGS: 300 09:34:26 -483.392138 66.079230 BFGS: 301 09:34:26 -484.785183 68.046856 BFGS: 302 09:34:26 -486.088881 70.222899 BFGS: 303 09:34:27 -487.338198 72.236636 BFGS: 304 09:34:27 -488.627314 74.257579 BFGS: 305 09:34:27 -490.097985 76.500740 BFGS: 306 09:34:27 -491.964085 79.330400 BFGS: 307 09:34:28 -494.335121 83.174263 BFGS: 308 09:34:28 -496.186208 86.459581 BFGS: 309 09:34:28 -497.503954 87.020229 BFGS: 310 09:34:28 -499.271928 86.095058 BFGS: 311 09:34:29 -500.898612 84.805254 BFGS: 312 09:34:29 -502.670742 83.187575 BFGS: 313 09:34:29 -504.546561 81.403710 BFGS: 314 09:34:30 -506.411016 79.609802 BFGS: 315 09:34:30 -508.198825 77.885703 BFGS: 316 09:34:30 -509.916339 76.238362 BFGS: 317 09:34:31 -511.574403 74.665353 BFGS: 318 09:34:31 -513.179586 73.164624 BFGS: 319 09:34:31 -514.737730 71.732742 BFGS: 320 09:34:31 -516.254064 70.365467 BFGS: 321 09:34:32 -517.733341 69.058292 BFGS: 322 09:34:32 -519.179223 67.808326 BFGS: 323 09:34:32 -520.595477 66.608974 BFGS: 324 09:34:32 -521.985771 65.457446 BFGS: 325 09:34:33 -523.351254 64.354787 BFGS: 326 09:34:33 -524.696390 63.289482 BFGS: 327 09:34:33 -526.023929 62.266059 BFGS: 328 09:34:33 -527.333768 61.277821 BFGS: 329 09:34:34 -528.629830 60.317994 BFGS: 330 09:34:34 -529.913843 59.387711 BFGS: 331 09:34:34 -531.187315 58.483990 BFGS: 332 09:34:34 -532.450486 57.610263 BFGS: 333 09:34:35 -533.705474 56.759355 BFGS: 334 09:34:35 -534.953139 55.930939 BFGS: 335 09:34:35 -536.193778 55.125281 BFGS: 336 09:34:36 -537.428490 54.341533 BFGS: 337 09:34:36 -538.658462 53.579565 BFGS: 338 09:34:36 -539.882944 52.841688 BFGS: 339 09:34:37 -541.100420 52.120907 BFGS: 340 09:34:37 -542.314623 51.415151 BFGS: 341 09:34:37 -543.524297 50.728972 BFGS: 342 09:34:38 -544.731201 50.057301 BFGS: 343 09:34:38 -545.935410 49.400109 BFGS: 344 09:34:38 -547.138075 48.754935 BFGS: 345 09:34:39 -548.337631 48.130187 BFGS: 346 09:34:39 -549.533847 47.517278 BFGS: 347 09:34:39 -550.728042 46.915385 BFGS: 348 09:34:40 -551.919515 46.325863 BFGS: 349 09:34:40 -553.107656 45.746788 BFGS: 350 09:34:41 -554.293577 45.177198 BFGS: 351 09:34:41 -555.477409 44.616685 BFGS: 352 09:34:41 -556.659316 44.064722 BFGS: 353 09:34:42 -557.839481 43.520781 BFGS: 354 09:34:42 -559.018122 42.981874 BFGS: 355 09:34:42 -560.195011 42.451522 BFGS: 356 09:34:42 -561.369785 41.931479 BFGS: 357 09:34:43 -562.544047 41.415691 BFGS: 358 09:34:43 -563.717812 40.905191 BFGS: 359 09:34:43 -564.891372 40.399593 BFGS: 360 09:34:43 -566.065000 39.898654 BFGS: 361 09:34:44 -567.238983 39.402096 BFGS: 362 09:34:44 -568.413681 38.911242 BFGS: 363 09:34:44 -569.588508 38.422129 BFGS: 364 09:34:44 -570.764720 37.937085 BFGS: 365 09:34:45 -571.942751 37.455100 BFGS: 366 09:34:45 -573.122868 36.975950 BFGS: 367 09:34:45 -574.305469 36.501649 BFGS: 368 09:34:46 -575.490237 36.028573 BFGS: 369 09:34:46 -576.677201 35.560101 BFGS: 370 09:34:46 -577.868150 35.089691 BFGS: 371 09:34:46 -579.063062 34.619271 BFGS: 372 09:34:47 -580.262846 34.147926 BFGS: 373 09:34:47 -581.468461 33.674646 BFGS: 374 09:34:47 -582.681109 33.196314 BFGS: 375 09:34:48 -583.901362 32.717134 BFGS: 376 09:34:48 -585.132152 32.228603 BFGS: 377 09:34:48 -586.373207 31.732403 BFGS: 378 09:34:49 -587.629252 31.217918 BFGS: 379 09:34:49 -588.903714 30.684197 BFGS: 380 09:34:49 -590.202908 30.113917 BFGS: 381 09:34:50 -591.535613 29.500516 BFGS: 382 09:34:50 -592.916624 28.828353 BFGS: 383 09:34:50 -594.361010 28.086515 BFGS: 384 09:34:51 -595.877148 27.742882 BFGS: 385 09:34:51 -597.464087 27.744439 BFGS: 386 09:34:51 -599.116794 27.697887 BFGS: 387 09:34:51 -600.842520 27.596795 BFGS: 388 09:34:52 -602.636551 27.430218 BFGS: 389 09:34:52 -604.500800 27.174986 BFGS: 390 09:34:52 -606.420350 26.806305 BFGS: 391 09:34:53 -608.352695 26.325165 BFGS: 392 09:34:53 -610.245649 25.738724 BFGS: 393 09:34:53 -612.062034 25.079342 BFGS: 394 09:34:54 -613.798420 24.339302 BFGS: 395 09:34:54 -615.470282 23.535841 BFGS: 396 09:34:54 -617.081038 22.677431 BFGS: 397 09:34:55 -618.622057 21.754760 BFGS: 398 09:34:55 -620.094513 20.786546 BFGS: 399 09:34:55 -621.502694 19.778309 BFGS: 400 09:34:55 -622.843911 18.696485 BFGS: 401 09:34:56 -624.118342 17.571123 BFGS: 402 09:34:56 -625.323424 16.404963 BFGS: 403 09:34:57 -626.450413 15.158923 BFGS: 404 09:34:57 -627.498938 15.229886 BFGS: 405 09:34:57 -628.464893 15.482457 BFGS: 406 09:34:58 -629.344764 15.767122 BFGS: 407 09:34:58 -630.136623 16.084516 BFGS: 408 09:34:58 -630.836635 16.435153 BFGS: 409 09:34:59 -631.446012 16.807401 BFGS: 410 09:34:59 -631.967998 17.192850 BFGS: 411 09:34:59 -632.406750 17.586598 BFGS: 412 09:35:00 -632.777227 17.963526 BFGS: 413 09:35:00 -633.103060 18.290626 BFGS: 414 09:35:00 -633.422163 18.523993 BFGS: 415 09:35:01 -633.797238 18.605496 BFGS: 416 09:35:01 -634.303495 18.521331 BFGS: 417 09:35:02 -635.014207 18.303075 BFGS: 418 09:35:02 -635.976419 17.987587 BFGS: 419 09:35:02 -637.293790 17.588793 BFGS: 420 09:35:03 -638.854885 17.295689 BFGS: 421 09:35:03 -639.972666 17.410843 BFGS: 422 09:35:03 -640.686823 17.447123 BFGS: 423 09:35:04 -641.217338 17.332069 BFGS: 424 09:35:04 -641.740680 16.080428 BFGS: 425 09:35:04 -642.390960 15.455579 BFGS: 426 09:35:04 -643.845675 10.659605 BFGS: 427 09:35:04 -644.931054 9.470815 BFGS: 428 09:35:04 -645.820383 9.435913 BFGS: 429 09:35:05 -646.666615 9.318736 BFGS: 430 09:35:05 -647.490093 9.160072 BFGS: 431 09:35:05 -648.294953 8.968783 BFGS: 432 09:35:06 -649.082365 8.746809 BFGS: 433 09:35:06 -649.850711 8.500673 BFGS: 434 09:35:06 -650.597405 8.235298 BFGS: 435 09:35:06 -651.321780 7.969021 BFGS: 436 09:35:07 -652.019899 7.682072 BFGS: 437 09:35:07 -652.690168 7.396011 BFGS: 438 09:35:07 -653.329216 7.099483 BFGS: 439 09:35:08 -653.934517 6.796963 BFGS: 440 09:35:08 -654.503216 6.770427 BFGS: 441 09:35:08 -655.033983 7.026799 BFGS: 442 09:35:08 -655.524694 7.295270 BFGS: 443 09:35:09 -655.974088 7.580062 BFGS: 444 09:35:09 -656.381907 7.858795 BFGS: 445 09:35:09 -656.749126 8.149803 BFGS: 446 09:35:09 -657.077820 8.451350 BFGS: 447 09:35:10 -657.372214 8.752546 BFGS: 448 09:35:10 -657.637492 9.022080 BFGS: 449 09:35:10 -657.884434 9.289664 BFGS: 450 09:35:10 -658.124660 9.505053 BFGS: 451 09:35:11 -658.371339 9.709642 BFGS: 452 09:35:11 -658.641041 9.806647 BFGS: 453 09:35:11 -658.950694 9.758173 BFGS: 454 09:35:11 -659.315075 9.526110 BFGS: 455 09:35:11 -659.740115 9.142635 BFGS: 456 09:35:11 -660.220855 8.724656 BFGS: 457 09:35:11 -660.692236 7.755598 BFGS: 458 09:35:11 -661.077836 6.595211 BFGS: 459 09:35:12 -661.356004 6.571669 BFGS: 460 09:35:12 -661.587742 6.337216 BFGS: 461 09:35:12 -661.812897 5.782103 BFGS: 462 09:35:12 -662.054427 4.763185 BFGS: 463 09:35:12 -662.341788 3.897247 BFGS: 464 09:35:12 -662.520217 3.585185 BFGS: 465 09:35:12 -662.657302 2.875433 BFGS: 466 09:35:12 -662.703781 2.338717 BFGS: 467 09:35:12 -662.713253 2.212951 BFGS: 468 09:35:12 -662.729705 2.050389 BFGS: 469 09:35:13 -662.756404 1.848688 BFGS: 470 09:35:13 -662.818259 1.466818 BFGS: 471 09:35:13 -662.910498 1.323161 BFGS: 472 09:35:13 -663.011990 1.120951 BFGS: 473 09:35:13 -663.074073 1.264767 BFGS: 474 09:35:13 -663.104908 1.053782 BFGS: 475 09:35:13 -663.123417 1.195489 BFGS: 476 09:35:13 -663.134850 1.555551 BFGS: 477 09:35:13 -663.140341 1.937664 BFGS: 478 09:35:13 -663.142977 2.112368 BFGS: 479 09:35:13 -663.144766 2.319175 BFGS: 480 09:35:13 -663.145516 2.362007 BFGS: 481 09:35:14 -663.148929 2.503083 BFGS: 482 09:35:14 -663.151182 2.556858 BFGS: 483 09:35:14 -663.158470 2.643952 BFGS: 484 09:35:14 -663.175153 2.778272 BFGS: 485 09:35:14 -663.225414 3.076400 BFGS: 486 09:35:14 -663.305229 3.601517 BFGS: 487 09:35:14 -663.393116 4.439171 BFGS: 488 09:35:14 -663.472888 5.346119 BFGS: 489 09:35:14 -663.792442 5.410300 BFGS: 490 09:35:14 -663.935414 6.260245 BFGS: 491 09:35:14 -664.339855 5.879612 BFGS: 492 09:35:14 -664.741139 6.106832 BFGS: 493 09:35:15 -665.199231 6.201473 BFGS: 494 09:35:15 -665.694545 6.316576 BFGS: 495 09:35:15 -666.218979 6.452355 BFGS: 496 09:35:15 -666.770704 6.605220 BFGS: 497 09:35:15 -667.351022 6.751122 BFGS: 498 09:35:15 -667.963792 6.919629 BFGS: 499 09:35:15 -668.605781 7.089852 BFGS: 500 09:35:15 -669.280916 7.274152 BFGS: 501 09:35:15 -669.987883 7.469648 BFGS: 502 09:35:15 -670.730426 7.660724 BFGS: 503 09:35:15 -671.504677 7.855048 BFGS: 504 09:35:15 -672.314047 8.052033 BFGS: 505 09:35:15 -673.161880 8.253623 BFGS: 506 09:35:16 -674.047295 8.458179 BFGS: 507 09:35:16 -674.972147 8.661736 BFGS: 508 09:35:16 -675.936375 8.866944 BFGS: 509 09:35:16 -676.938116 9.064591 BFGS: 510 09:35:16 -677.976374 9.252276 BFGS: 511 09:35:16 -679.059934 9.438889 BFGS: 512 09:35:16 -680.192383 9.647283 BFGS: 513 09:35:17 -681.364780 9.826846 BFGS: 514 09:35:17 -682.583762 9.996571 BFGS: 515 09:35:17 -683.844010 10.164934 BFGS: 516 09:35:17 -685.143071 10.315275 BFGS: 517 09:35:17 -686.485050 10.453879 BFGS: 518 09:35:17 -687.865717 10.573302 BFGS: 519 09:35:17 -689.286151 10.690158 BFGS: 520 09:35:18 -690.734473 10.769687 BFGS: 521 09:35:18 -692.218068 10.837849 BFGS: 522 09:35:18 -693.720125 10.879360 BFGS: 523 09:35:18 -695.226552 10.891595 BFGS: 524 09:35:19 -696.723663 10.867985 BFGS: 525 09:35:19 -698.187561 10.794540 BFGS: 526 09:35:19 -699.600383 10.683263 BFGS: 527 09:35:19 -700.934909 10.497117 BFGS: 528 09:35:20 -702.193038 10.281210 BFGS: 529 09:35:20 -703.350032 9.997349 BFGS: 530 09:35:20 -704.418383 9.676458 BFGS: 531 09:35:20 -705.397207 9.323322 BFGS: 532 09:35:21 -706.293603 8.934774 BFGS: 533 09:35:21 -707.113910 8.522603 BFGS: 534 09:35:21 -707.864051 8.097285 BFGS: 535 09:35:21 -708.550040 7.651236 BFGS: 536 09:35:22 -709.179162 7.196252 BFGS: 537 09:35:22 -709.752917 6.727751 BFGS: 538 09:35:22 -710.276981 6.265943 BFGS: 539 09:35:22 -710.751948 5.789305 BFGS: 540 09:35:23 -711.181855 5.310849 BFGS: 541 09:35:23 -711.567410 4.833929 BFGS: 542 09:35:23 -711.911649 4.353685 BFGS: 543 09:35:23 -712.215335 3.886270 BFGS: 544 09:35:24 -712.479995 3.411428 BFGS: 545 09:35:24 -712.708021 2.929989 BFGS: 546 09:35:25 -712.899729 2.457692 BFGS: 547 09:35:25 -713.055802 1.983992 BFGS: 548 09:35:25 -713.178561 1.532004 BFGS: 549 09:35:26 -713.267599 1.057791 BFGS: 550 09:35:26 -713.325247 0.629965 BFGS: 551 09:35:26 -713.351454 0.379892 BFGS: 552 09:35:26 -713.353480 0.339880 BFGS: 553 09:35:27 -713.354970 0.084793 BFGS: 554 09:35:27 -713.355069 0.074071 BFGS: 555 09:35:27 -713.355361 0.024036 BFGS: 556 09:35:27 -713.355393 0.019236 BFGS: 557 09:35:27 -713.355413 0.007759 BFGS: 558 09:35:28 -713.355415 0.003874 BFGS: 559 09:35:28 -713.355416 0.001709 BFGS: 560 09:35:28 -713.355416 0.000726 BFGS: 561 09:35:28 -713.355416 0.000179 BFGS: 562 09:35:29 -713.355416 0.000032 BFGS: 563 09:35:29 -713.355416 0.000013 BFGS: 564 09:35:29 -713.355416 0.000005 BFGS: 565 09:35:29 -713.355416 0.000002 BFGS: 566 09:35:30 -713.355416 0.000000 BFGS: 567 09:35:30 -713.355416 0.000000 BFGS: 568 09:35:30 -713.355416 0.000000 BFGS: 569 09:35:31 -713.355416 0.000000 BFGS: 570 09:35:31 -713.355416 0.000000 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