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 15:45:41 -103.783725 22.565175 BFGS: 1 15:45:42 -119.014363 19.975080 BFGS: 2 15:45:43 -130.953687 16.627829 BFGS: 3 15:45:43 -139.326894 13.683463 BFGS: 4 15:45:44 -148.180706 9.131204 BFGS: 5 15:45:45 -154.228261 7.925040 BFGS: 6 15:45:45 -157.563698 6.294461 BFGS: 7 15:45:46 -160.801268 4.034296 BFGS: 8 15:45:48 -162.205678 3.332579 BFGS: 9 15:45:48 -163.027735 3.952451 BFGS: 10 15:45:49 -163.673337 4.357140 BFGS: 11 15:45:50 -164.263987 4.654908 BFGS: 12 15:45:51 -164.839375 4.900981 BFGS: 13 15:45:52 -165.413511 5.151436 BFGS: 14 15:45:53 -165.991436 5.375550 BFGS: 15 15:45:53 -166.575112 5.582514 BFGS: 16 15:45:54 -167.163436 5.763201 BFGS: 17 15:45:55 -167.754649 5.922880 BFGS: 18 15:45:55 -168.346276 6.059874 BFGS: 19 15:45:55 -168.935071 6.174329 BFGS: 20 15:45:56 -169.518225 6.261427 BFGS: 21 15:45:56 -170.091111 6.320716 BFGS: 22 15:45:57 -170.650667 6.352127 BFGS: 23 15:45:57 -171.194994 6.438696 BFGS: 24 15:45:57 -171.725043 6.530054 BFGS: 25 15:45:58 -172.242767 6.615674 BFGS: 26 15:45:59 -172.749841 6.698647 BFGS: 27 15:45:59 -173.249506 6.780426 BFGS: 28 15:46:00 -173.744835 6.862245 BFGS: 29 15:46:00 -174.238370 6.945025 BFGS: 30 15:46:01 -174.732008 7.029373 BFGS: 31 15:46:02 -175.227336 7.124484 BFGS: 32 15:46:03 -175.724511 7.213068 BFGS: 33 15:46:03 -176.224504 7.303549 BFGS: 34 15:46:04 -176.727507 7.395997 BFGS: 35 15:46:04 -177.233376 7.490123 BFGS: 36 15:46:05 -177.743167 7.605047 BFGS: 37 15:46:05 -178.253407 7.702280 BFGS: 38 15:46:06 -178.766348 7.800505 BFGS: 39 15:46:06 -179.281887 7.899453 BFGS: 40 15:46:07 -179.799936 7.998851 BFGS: 41 15:46:07 -180.320425 8.098416 BFGS: 42 15:46:08 -180.843306 8.197855 BFGS: 43 15:46:09 -181.368555 8.316824 BFGS: 44 15:46:09 -181.896294 8.671359 BFGS: 45 15:46:10 -182.426021 9.029656 BFGS: 46 15:46:10 -182.958743 9.394767 BFGS: 47 15:46:11 -183.493381 9.764194 BFGS: 48 15:46:11 -184.030749 10.138620 BFGS: 49 15:46:13 -184.571032 10.519084 BFGS: 50 15:46:13 -185.113715 10.903501 BFGS: 51 15:46:14 -185.659305 11.292810 BFGS: 52 15:46:14 -186.208135 11.689989 BFGS: 53 15:46:15 -186.760450 12.087441 BFGS: 54 15:46:15 -187.316565 12.485924 BFGS: 55 15:46:16 -187.876519 12.889298 BFGS: 56 15:46:17 -188.440145 13.298277 BFGS: 57 15:46:18 -189.007857 13.705816 BFGS: 58 15:46:19 -189.580050 14.116268 BFGS: 59 15:46:20 -190.152606 14.526239 BFGS: 60 15:46:20 -190.725126 14.938734 BFGS: 61 15:46:21 -191.297699 15.353022 BFGS: 62 15:46:22 -191.870646 15.767581 BFGS: 63 15:46:22 -192.444059 16.184416 BFGS: 64 15:46:23 -193.018093 16.601521 BFGS: 65 15:46:24 -193.593612 17.015104 BFGS: 66 15:46:25 -194.170443 17.431421 BFGS: 67 15:46:25 -194.749014 17.845478 BFGS: 68 15:46:26 -195.329454 18.259012 BFGS: 69 15:46:26 -195.912496 18.670584 BFGS: 70 15:46:27 -196.498876 19.078298 BFGS: 71 15:46:28 -197.089853 19.483554 BFGS: 72 15:46:28 -197.683752 19.885500 BFGS: 73 15:46:29 -198.282535 20.283550 BFGS: 74 15:46:30 -198.887255 20.675427 BFGS: 75 15:46:30 -199.497745 21.064167 BFGS: 76 15:46:32 -200.115548 21.444309 BFGS: 77 15:46:33 -200.741494 21.819840 BFGS: 78 15:46:34 -201.376679 22.188409 BFGS: 79 15:46:35 -202.022880 22.549208 BFGS: 80 15:46:35 -202.672726 22.894375 BFGS: 81 15:46:36 -203.322548 23.224631 BFGS: 82 15:46:37 -203.972530 23.537555 BFGS: 83 15:46:38 -204.622603 23.831493 BFGS: 84 15:46:39 -205.273301 24.105326 BFGS: 85 15:46:40 -205.925362 24.360591 BFGS: 86 15:46:40 -206.579979 24.584593 BFGS: 87 15:46:41 -207.235704 24.785608 BFGS: 88 15:46:42 -207.893342 24.961453 BFGS: 89 15:46:43 -208.554437 25.104623 BFGS: 90 15:46:44 -209.217362 25.219098 BFGS: 91 15:46:46 -209.881782 25.303562 BFGS: 92 15:46:46 -210.548175 25.352621 BFGS: 93 15:46:47 -211.215943 25.366937 BFGS: 94 15:46:48 -211.882269 25.345343 BFGS: 95 15:46:49 -212.547792 25.284264 BFGS: 96 15:46:50 -213.211781 25.181527 BFGS: 97 15:46:51 -213.874321 25.035130 BFGS: 98 15:46:52 -214.536856 24.847808 BFGS: 99 15:46:53 -215.207156 25.409584 BFGS: 100 15:46:54 -215.912516 24.336585 BFGS: 101 15:46:55 -216.659971 23.496307 BFGS: 102 15:46:55 -217.464683 22.646298 BFGS: 103 15:46:56 -218.342564 21.788420 BFGS: 104 15:46:57 -219.312225 20.887025 BFGS: 105 15:46:57 -220.396995 19.912340 BFGS: 106 15:46:58 -221.626955 18.860108 BFGS: 107 15:46:59 -223.035927 17.714365 BFGS: 108 15:47:00 -224.670971 16.462203 BFGS: 109 15:47:01 -226.580766 15.113741 BFGS: 110 15:47:01 -228.815665 13.682626 BFGS: 111 15:47:02 -231.416728 12.762977 BFGS: 112 15:47:03 -234.414268 12.016031 BFGS: 113 15:47:04 -237.814213 11.063607 BFGS: 114 15:47:05 -241.600213 9.905999 BFGS: 115 15:47:05 -245.751171 9.579299 BFGS: 116 15:47:06 -250.239254 9.379030 BFGS: 117 15:47:07 -255.038905 9.463789 BFGS: 118 15:47:08 -260.137575 10.277475 BFGS: 119 15:47:09 -265.573277 11.069801 BFGS: 120 15:47:09 -271.651696 11.843691 BFGS: 121 15:47:10 -277.826235 12.373630 BFGS: 122 15:47:12 -283.901178 12.602195 BFGS: 123 15:47:13 -288.970879 12.890948 BFGS: 124 15:47:14 -293.606922 13.114103 BFGS: 125 15:47:15 -297.821026 13.204385 BFGS: 126 15:47:16 -301.589978 13.128182 BFGS: 127 15:47:16 -304.906070 12.877502 BFGS: 128 15:47:17 -307.763942 12.448847 BFGS: 129 15:47:17 -310.177585 11.843283 BFGS: 130 15:47:17 -312.170965 11.090816 BFGS: 131 15:47:18 -313.795737 10.206097 BFGS: 132 15:47:18 -315.128359 9.253873 BFGS: 133 15:47:19 -316.246940 8.495278 BFGS: 134 15:47:19 -317.222036 8.171249 BFGS: 135 15:47:19 -318.085838 7.810801 BFGS: 136 15:47:20 -318.856660 7.454734 BFGS: 137 15:47:21 -319.569701 7.117898 BFGS: 138 15:47:22 -320.245758 6.806607 BFGS: 139 15:47:23 -320.896208 6.525119 BFGS: 140 15:47:24 -321.529119 6.267767 BFGS: 141 15:47:25 -322.149075 6.036679 BFGS: 142 15:47:25 -322.757341 5.839877 BFGS: 143 15:47:26 -323.356856 5.651491 BFGS: 144 15:47:26 -323.949471 5.483707 BFGS: 145 15:47:27 -324.535536 5.335069 BFGS: 146 15:47:28 -325.115879 5.205063 BFGS: 147 15:47:28 -325.689717 5.094124 BFGS: 148 15:47:28 -326.257459 5.001133 BFGS: 149 15:47:28 -326.819516 4.926649 BFGS: 150 15:47:29 -327.376325 4.869021 BFGS: 151 15:47:29 -327.928495 4.829642 BFGS: 152 15:47:29 -328.475150 4.813645 BFGS: 153 15:47:29 -329.018064 4.810166 BFGS: 154 15:47:29 -329.556746 4.827365 BFGS: 155 15:47:29 -330.091698 4.860168 BFGS: 156 15:47:29 -330.623910 4.910902 BFGS: 157 15:47:29 -331.152872 4.981588 BFGS: 158 15:47:29 -331.681020 5.076549 BFGS: 159 15:47:29 -332.208862 5.217919 BFGS: 160 15:47:29 -332.737945 5.440211 BFGS: 161 15:47:29 -333.269058 5.670063 BFGS: 162 15:47:29 -333.803289 5.908895 BFGS: 163 15:47:30 -334.341072 6.155513 BFGS: 164 15:47:30 -334.885165 6.412126 BFGS: 165 15:47:30 -335.434921 6.676802 BFGS: 166 15:47:30 -335.991039 6.950251 BFGS: 167 15:47:30 -336.505228 7.211762 BFGS: 168 15:47:30 -336.929972 7.439842 BFGS: 169 15:47:30 -337.495541 7.687476 BFGS: 170 15:47:30 -338.086545 7.864764 BFGS: 171 15:47:30 -338.695061 8.059921 BFGS: 172 15:47:30 -339.338525 8.217480 BFGS: 173 15:47:30 -340.009059 8.380621 BFGS: 174 15:47:30 -340.717359 8.523170 BFGS: 175 15:47:30 -341.459415 8.669895 BFGS: 176 15:47:30 -342.242255 8.800911 BFGS: 177 15:47:30 -343.064629 8.930149 BFGS: 178 15:47:31 -343.932419 9.051264 BFGS: 179 15:47:31 -344.845984 9.168037 BFGS: 180 15:47:31 -345.809732 9.277764 BFGS: 181 15:47:31 -346.825663 9.384325 BFGS: 182 15:47:31 -347.899106 9.484627 BFGS: 183 15:47:31 -349.032514 9.581126 BFGS: 184 15:47:31 -350.230613 9.671076 BFGS: 185 15:47:31 -351.496569 9.786294 BFGS: 186 15:47:31 -352.833716 9.925127 BFGS: 187 15:47:31 -354.245455 10.055621 BFGS: 188 15:47:31 -355.732983 10.183604 BFGS: 189 15:47:31 -357.298346 10.306009 BFGS: 190 15:47:31 -358.943378 10.423259 BFGS: 191 15:47:31 -360.667527 10.526156 BFGS: 192 15:47:32 -362.471286 10.618379 BFGS: 193 15:47:32 -364.353655 10.698920 BFGS: 194 15:47:32 -366.315376 10.764742 BFGS: 195 15:47:32 -368.356620 10.813496 BFGS: 196 15:47:32 -370.480092 10.841225 BFGS: 197 15:47:32 -372.690250 10.843958 BFGS: 198 15:47:32 -374.997121 10.817250 BFGS: 199 15:47:33 -377.414298 10.752175 BFGS: 200 15:47:34 -379.738371 10.658589 BFGS: 201 15:47:34 -381.931814 10.541682 BFGS: 202 15:47:35 -384.031622 10.400179 BFGS: 203 15:47:36 -386.142751 10.258215 BFGS: 204 15:47:36 -388.362206 10.068220 BFGS: 205 15:47:37 -390.747640 9.793646 BFGS: 206 15:47:38 -392.844020 9.478697 BFGS: 207 15:47:39 -394.699844 9.423935 BFGS: 208 15:47:40 -396.466434 9.300338 BFGS: 209 15:47:41 -398.205594 9.074704 BFGS: 210 15:47:42 -399.936004 8.779157 BFGS: 211 15:47:43 -401.657353 8.430274 BFGS: 212 15:47:44 -403.239483 8.266900 BFGS: 213 15:47:45 -404.690193 8.174857 BFGS: 214 15:47:45 -406.031392 8.166223 BFGS: 215 15:47:46 -407.282271 8.250677 BFGS: 216 15:47:46 -408.457761 8.404531 BFGS: 217 15:47:46 -409.572518 8.645605 BFGS: 218 15:47:47 -410.629911 8.916655 BFGS: 219 15:47:47 -411.642468 9.256793 BFGS: 220 15:47:48 -412.607429 9.614680 BFGS: 221 15:47:48 -413.530343 9.985165 BFGS: 222 15:47:49 -414.415137 10.370892 BFGS: 223 15:47:50 -415.259843 10.770733 BFGS: 224 15:47:51 -416.061513 11.161914 BFGS: 225 15:47:52 -416.829815 11.533949 BFGS: 226 15:47:53 -417.562861 11.891024 BFGS: 227 15:47:54 -418.263354 12.233818 BFGS: 228 15:47:54 -418.932768 12.560617 BFGS: 229 15:47:55 -419.573799 12.871031 BFGS: 230 15:47:55 -420.189417 13.165518 BFGS: 231 15:47:56 -420.782823 13.481704 BFGS: 232 15:47:57 -421.343117 13.754113 BFGS: 233 15:47:57 -421.883068 14.005610 BFGS: 234 15:47:58 -422.415635 14.245577 BFGS: 235 15:47:59 -422.938474 14.478759 BFGS: 236 15:48:00 -423.447196 14.705579 BFGS: 237 15:48:01 -423.935545 14.923147 BFGS: 238 15:48:01 -424.411819 15.134405 BFGS: 239 15:48:02 -424.871169 15.338226 BFGS: 240 15:48:03 -425.319567 15.543071 BFGS: 241 15:48:04 -425.752401 15.738196 BFGS: 242 15:48:05 -426.172367 15.935533 BFGS: 243 15:48:05 -426.571979 16.116897 BFGS: 244 15:48:06 -426.959380 16.294940 BFGS: 245 15:48:06 -427.349050 16.471828 BFGS: 246 15:48:07 -427.774050 16.644221 BFGS: 247 15:48:07 -428.252795 16.834196 BFGS: 248 15:48:08 -428.746591 17.026657 BFGS: 249 15:48:09 -429.241156 17.212717 BFGS: 250 15:48:10 -429.749584 17.402690 BFGS: 251 15:48:10 -430.304754 17.610261 BFGS: 252 15:48:11 -430.903145 17.825996 BFGS: 253 15:48:12 -431.551196 18.044270 BFGS: 254 15:48:12 -432.201116 18.268821 BFGS: 255 15:48:13 -432.781802 18.482872 BFGS: 256 15:48:14 -433.291716 18.682025 BFGS: 257 15:48:15 -433.748042 18.870395 BFGS: 258 15:48:16 -434.162734 19.048622 BFGS: 259 15:48:17 -434.548651 19.219354 BFGS: 260 15:48:18 -434.916857 19.385105 BFGS: 261 15:48:19 -435.276795 19.554568 BFGS: 262 15:48:20 -435.739263 19.739070 BFGS: 263 15:48:21 -436.193773 19.921479 BFGS: 264 15:48:22 -436.671636 20.101406 BFGS: 265 15:48:23 -437.177488 20.282715 BFGS: 266 15:48:23 -437.733998 20.468599 BFGS: 267 15:48:24 -438.372138 20.662495 BFGS: 268 15:48:25 -439.136509 20.866115 BFGS: 269 15:48:25 -440.088856 21.085606 BFGS: 270 15:48:26 -441.285321 21.315518 BFGS: 271 15:48:27 -442.748415 21.534119 BFGS: 272 15:48:28 -444.151055 21.705393 BFGS: 273 15:48:28 -445.545645 21.841788 BFGS: 274 15:48:29 -446.970277 21.954167 BFGS: 275 15:48:30 -448.450649 22.052645 BFGS: 276 15:48:31 -450.008479 22.480839 BFGS: 277 15:48:32 -451.669275 23.189701 BFGS: 278 15:48:33 -453.458346 23.919330 BFGS: 279 15:48:34 -455.388146 24.657443 BFGS: 280 15:48:35 -457.475700 25.399112 BFGS: 281 15:48:35 -459.740666 26.136432 BFGS: 282 15:48:36 -462.196137 26.864009 BFGS: 283 15:48:37 -464.840799 27.568300 BFGS: 284 15:48:37 -467.645470 28.241817 BFGS: 285 15:48:38 -470.610072 28.874417 BFGS: 286 15:48:39 -473.764486 29.481003 BFGS: 287 15:48:40 -477.050003 30.044008 BFGS: 288 15:48:41 -480.453326 30.567221 BFGS: 289 15:48:41 -483.969931 31.055713 BFGS: 290 15:48:42 -487.551859 31.504129 BFGS: 291 15:48:43 -491.147183 31.908186 BFGS: 292 15:48:44 -494.721909 32.263289 BFGS: 293 15:48:45 -498.224133 32.567250 BFGS: 294 15:48:46 -501.594846 32.813879 BFGS: 295 15:48:46 -504.782680 32.976658 BFGS: 296 15:48:47 -508.164709 33.180025 BFGS: 297 15:48:47 -512.168884 33.488002 BFGS: 298 15:48:47 -514.683154 33.779343 BFGS: 299 15:48:47 -516.153605 34.026165 BFGS: 300 15:48:48 -517.043264 34.219126 BFGS: 301 15:48:48 -517.680910 34.385217 BFGS: 302 15:48:48 -518.201678 34.539492 BFGS: 303 15:48:48 -518.667706 34.684572 BFGS: 304 15:48:48 -519.169387 34.831157 BFGS: 305 15:48:48 -519.838571 34.979023 BFGS: 306 15:48:48 -520.896615 35.155316 BFGS: 307 15:48:48 -523.182165 35.462410 BFGS: 308 15:48:48 -527.121692 36.048732 BFGS: 309 15:48:48 -529.905741 36.938073 BFGS: 310 15:48:48 -531.557108 38.588539 BFGS: 311 15:48:48 -532.701021 40.263157 BFGS: 312 15:48:48 -534.047242 41.878615 BFGS: 313 15:48:49 -535.399236 43.096600 BFGS: 314 15:48:49 -536.895570 44.266979 BFGS: 315 15:48:49 -538.389466 45.162025 BFGS: 316 15:48:49 -540.027882 46.167067 BFGS: 317 15:48:49 -541.626508 46.873849 BFGS: 318 15:48:49 -543.384014 47.774471 BFGS: 319 15:48:49 -545.096771 48.377503 BFGS: 320 15:48:49 -546.665911 49.037405 BFGS: 321 15:48:49 -548.171938 49.476855 BFGS: 322 15:48:49 -549.548305 49.948839 BFGS: 323 15:48:49 -550.854350 50.298298 BFGS: 324 15:48:49 -552.074318 50.666228 BFGS: 325 15:48:49 -553.236867 50.974456 BFGS: 326 15:48:49 -554.336524 51.297876 BFGS: 327 15:48:49 -555.393315 51.584493 BFGS: 328 15:48:50 -556.409076 51.877794 BFGS: 329 15:48:50 -557.393765 52.146038 BFGS: 330 15:48:50 -558.349362 52.417182 BFGS: 331 15:48:50 -559.288122 52.653002 BFGS: 332 15:48:50 -560.208142 52.896790 BFGS: 333 15:48:50 -561.126372 53.098653 BFGS: 334 15:48:50 -562.040732 53.288961 BFGS: 335 15:48:50 -562.950831 53.450128 BFGS: 336 15:48:50 -563.870583 53.594917 BFGS: 337 15:48:50 -564.800797 53.677020 BFGS: 338 15:48:50 -565.733361 53.745681 BFGS: 339 15:48:50 -566.683014 53.730604 BFGS: 340 15:48:50 -567.639526 53.690595 BFGS: 341 15:48:51 -568.617590 53.531792 BFGS: 342 15:48:51 -569.603134 53.339055 BFGS: 343 15:48:51 -570.612279 52.960451 BFGS: 344 15:48:51 -571.629765 52.572000 BFGS: 345 15:48:51 -572.671858 51.859530 BFGS: 346 15:48:51 -573.719599 51.228529 BFGS: 347 15:48:51 -574.794424 50.006933 BFGS: 348 15:48:51 -575.889966 48.959552 BFGS: 349 15:48:51 -576.954213 47.070772 BFGS: 350 15:48:51 -577.842265 45.703688 BFGS: 351 15:48:51 -578.756173 43.429422 BFGS: 352 15:48:51 -579.555701 41.812542 BFGS: 353 15:48:51 -580.487029 39.151931 BFGS: 354 15:48:52 -581.348077 37.379721 BFGS: 355 15:48:52 -582.444395 34.649627 BFGS: 356 15:48:52 -583.602368 32.585924 BFGS: 357 15:48:52 -584.967210 32.801764 BFGS: 358 15:48:52 -586.349533 32.929987 BFGS: 359 15:48:52 -587.761726 33.005362 BFGS: 360 15:48:52 -589.204071 33.004640 BFGS: 361 15:48:52 -590.667707 32.998620 BFGS: 362 15:48:52 -592.139909 32.960561 BFGS: 363 15:48:52 -593.618683 32.941335 BFGS: 364 15:48:52 -595.082199 32.913971 BFGS: 365 15:48:52 -596.528870 32.916257 BFGS: 366 15:48:53 -597.929262 32.921648 BFGS: 367 15:48:53 -599.287101 32.985808 BFGS: 368 15:48:53 -600.541685 33.032008 BFGS: 369 15:48:53 -601.869120 33.105210 BFGS: 370 15:48:53 -603.250267 33.150028 BFGS: 371 15:48:53 -604.668149 33.189655 BFGS: 372 15:48:53 -606.138139 33.161827 BFGS: 373 15:48:53 -607.620881 33.103959 BFGS: 374 15:48:53 -609.183256 32.961145 BFGS: 375 15:48:53 -610.751768 32.813914 BFGS: 376 15:48:53 -612.433249 32.580762 BFGS: 377 15:48:54 -614.061604 32.353672 BFGS: 378 15:48:54 -615.980630 31.955263 BFGS: 379 15:48:54 -617.858545 31.484426 BFGS: 380 15:48:54 -619.559290 31.172003 BFGS: 381 15:48:54 -621.202020 30.872557 BFGS: 382 15:48:54 -622.975281 30.670172 BFGS: 383 15:48:54 -624.884626 30.347339 BFGS: 384 15:48:54 -626.723734 30.144043 BFGS: 385 15:48:54 -628.698649 29.809619 BFGS: 386 15:48:54 -630.560804 29.652707 BFGS: 387 15:48:55 -632.679158 29.172713 BFGS: 388 15:48:55 -634.534595 28.139288 BFGS: 389 15:48:55 -636.568688 27.998696 BFGS: 390 15:48:56 -638.522458 27.584330 BFGS: 391 15:48:56 -640.539089 27.523810 BFGS: 392 15:48:57 -642.594762 27.573682 BFGS: 393 15:48:57 -644.898823 27.903954 BFGS: 394 15:48:57 -646.360803 27.887633 BFGS: 395 15:48:57 -647.791613 27.406567 BFGS: 396 15:48:57 -649.398900 26.830580 BFGS: 397 15:48:57 -650.881841 27.131335 BFGS: 398 15:48:57 -652.370626 27.538508 BFGS: 399 15:48:57 -653.869592 27.906862 BFGS: 400 15:48:57 -655.365866 28.214621 BFGS: 401 15:48:57 -656.845540 28.454580 BFGS: 402 15:48:57 -658.307622 28.649123 BFGS: 403 15:48:57 -659.745284 28.785324 BFGS: 404 15:48:57 -661.153752 28.864960 BFGS: 405 15:48:58 -662.532112 28.892215 BFGS: 406 15:48:58 -663.881306 28.878780 BFGS: 407 15:48:58 -665.205801 28.812811 BFGS: 408 15:48:58 -666.510384 28.696998 BFGS: 409 15:48:58 -667.799871 28.530936 BFGS: 410 15:48:58 -669.080595 28.313187 BFGS: 411 15:48:58 -670.362055 28.036747 BFGS: 412 15:48:58 -671.653992 27.691586 BFGS: 413 15:48:58 -672.970177 27.271604 BFGS: 414 15:48:58 -674.325007 26.745698 BFGS: 415 15:48:58 -675.734342 26.080142 BFGS: 416 15:48:58 -677.148082 25.279662 BFGS: 417 15:48:58 -678.435327 24.454166 BFGS: 418 15:48:58 -679.614049 23.549721 BFGS: 419 15:48:59 -680.634186 22.556511 BFGS: 420 15:48:59 -681.506059 21.504723 BFGS: 421 15:48:59 -682.242749 20.431239 BFGS: 422 15:48:59 -682.895014 19.313088 BFGS: 423 15:48:59 -683.510609 18.121548 BFGS: 424 15:48:59 -684.114918 16.802779 BFGS: 425 15:48:59 -684.741278 15.340863 BFGS: 426 15:48:59 -685.393206 13.702606 BFGS: 427 15:48:59 -686.089986 11.918641 BFGS: 428 15:48:59 -686.772548 10.072008 BFGS: 429 15:48:59 -687.411256 10.861834 BFGS: 430 15:48:59 -687.923205 11.750065 BFGS: 431 15:48:59 -688.315577 12.501060 BFGS: 432 15:49:00 -688.593075 13.046202 BFGS: 433 15:49:00 -688.792215 13.378254 BFGS: 434 15:49:00 -688.937806 13.610240 BFGS: 435 15:49:00 -689.054445 13.815263 BFGS: 436 15:49:00 -689.159625 14.028355 BFGS: 437 15:49:00 -689.265436 14.254106 BFGS: 438 15:49:00 -689.378719 14.491623 BFGS: 439 15:49:00 -689.505115 14.725244 BFGS: 440 15:49:00 -689.648332 14.944938 BFGS: 441 15:49:00 -689.812219 15.148777 BFGS: 442 15:49:00 -689.999529 15.331424 BFGS: 443 15:49:00 -690.213658 15.491640 BFGS: 444 15:49:00 -690.458171 15.624726 BFGS: 445 15:49:00 -690.736309 15.737126 BFGS: 446 15:49:01 -691.054378 15.830844 BFGS: 447 15:49:01 -691.422791 15.872539 BFGS: 448 15:49:01 -691.860533 15.836133 BFGS: 449 15:49:01 -692.386253 15.785123 BFGS: 450 15:49:01 -693.016533 16.367135 BFGS: 451 15:49:01 -693.749215 16.930544 BFGS: 452 15:49:01 -694.536608 17.396070 BFGS: 453 15:49:01 -695.316830 17.702944 BFGS: 454 15:49:01 -696.042901 17.838449 BFGS: 455 15:49:01 -696.700012 17.806732 BFGS: 456 15:49:01 -697.293713 17.621692 BFGS: 457 15:49:01 -697.832158 17.348993 BFGS: 458 15:49:02 -698.325681 16.970732 BFGS: 459 15:49:02 -698.776511 16.498146 BFGS: 460 15:49:02 -699.187578 15.944921 BFGS: 461 15:49:03 -699.562392 15.303191 BFGS: 462 15:49:03 -699.902327 14.588105 BFGS: 463 15:49:04 -700.208654 13.811453 BFGS: 464 15:49:04 -700.481558 12.992307 BFGS: 465 15:49:04 -700.719561 12.142439 BFGS: 466 15:49:04 -700.920180 11.292629 BFGS: 467 15:49:04 -701.081716 11.413477 BFGS: 468 15:49:05 -701.207706 11.619295 BFGS: 469 15:49:05 -701.308549 11.752879 BFGS: 470 15:49:06 -701.395750 11.776698 BFGS: 471 15:49:06 -701.477000 11.650254 BFGS: 472 15:49:07 -701.552950 11.609178 BFGS: 473 15:49:07 -701.618389 11.818148 BFGS: 474 15:49:08 -701.651336 11.607563 BFGS: 475 15:49:09 -701.672270 11.272476 BFGS: 476 15:49:10 -701.681404 11.042032 BFGS: 477 15:49:11 -701.687909 10.825700 BFGS: 478 15:49:12 -701.690683 10.738969 BFGS: 479 15:49:12 -701.692372 10.679534 BFGS: 480 15:49:12 -701.692899 10.673132 BFGS: 481 15:49:12 -701.693762 10.704494 BFGS: 482 15:49:13 -701.694162 10.748160 BFGS: 483 15:49:13 -701.694985 10.873100 BFGS: 484 15:49:14 -701.695680 10.969499 BFGS: 485 15:49:15 -701.696859 11.109071 BFGS: 486 15:49:16 -701.698560 11.239510 BFGS: 487 15:49:16 -701.702537 11.446497 BFGS: 488 15:49:17 -701.710965 11.701712 BFGS: 489 15:49:18 -701.733194 12.109616 BFGS: 490 15:49:19 -701.786985 12.645649 BFGS: 491 15:49:20 -701.888553 13.116441 BFGS: 492 15:49:20 -702.037750 13.393593 BFGS: 493 15:49:21 -702.235685 13.467935 BFGS: 494 15:49:23 -702.484029 13.344795 BFGS: 495 15:49:24 -702.776381 13.013135 BFGS: 496 15:49:24 -703.111697 12.458351 BFGS: 497 15:49:25 -703.488449 11.656716 BFGS: 498 15:49:26 -703.902483 10.570228 BFGS: 499 15:49:26 -704.355612 9.158300 BFGS: 500 15:49:27 -704.843705 7.474851 BFGS: 501 15:49:28 -705.351950 6.796732 BFGS: 502 15:49:29 -705.799412 6.766447 BFGS: 503 15:49:29 -706.206588 7.868480 BFGS: 504 15:49:30 -706.564698 8.481391 BFGS: 505 15:49:31 -706.862166 8.303636 BFGS: 506 15:49:32 -706.987485 7.895324 BFGS: 507 15:49:33 -707.089804 7.724151 BFGS: 508 15:49:34 -707.110801 7.802447 BFGS: 509 15:49:35 -707.126873 8.012515 BFGS: 510 15:49:35 -707.132489 8.272459 BFGS: 511 15:49:35 -707.148168 9.139118 BFGS: 512 15:49:36 -707.162306 9.585436 BFGS: 513 15:49:36 -707.227930 10.854504 BFGS: 514 15:49:37 -707.368531 12.441191 BFGS: 515 15:49:37 -707.663863 14.149573 BFGS: 516 15:49:37 -708.044370 15.034334 BFGS: 517 15:49:38 -708.477981 15.212464 BFGS: 518 15:49:38 -708.950040 14.826242 BFGS: 519 15:49:38 -709.416108 14.027858 BFGS: 520 15:49:39 -709.886499 12.785763 BFGS: 521 15:49:39 -710.327796 11.154435 BFGS: 522 15:49:40 -710.720364 9.131858 BFGS: 523 15:49:41 -711.041063 6.705098 BFGS: 524 15:49:41 -711.260190 4.661062 BFGS: 525 15:49:42 -711.343377 4.485296 BFGS: 526 15:49:43 -711.344468 4.477955 BFGS: 527 15:49:43 -711.345691 4.465573 BFGS: 528 15:49:44 -711.346050 4.457753 BFGS: 529 15:49:44 -711.348305 4.409176 BFGS: 530 15:49:45 -711.352107 4.348535 BFGS: 531 15:49:45 -711.363487 4.219615 BFGS: 532 15:49:46 -711.390999 4.003038 BFGS: 533 15:49:46 -711.463117 3.602167 BFGS: 534 15:49:47 -711.638040 2.909511 BFGS: 535 15:49:48 -711.968443 3.662085 BFGS: 536 15:49:49 -712.291596 3.828480 BFGS: 537 15:49:50 -712.607154 3.612446 BFGS: 538 15:49:51 -712.893291 3.121999 BFGS: 539 15:49:51 -713.123496 2.419848 BFGS: 540 15:49:52 -713.273184 1.594724 BFGS: 541 15:49:52 -713.347634 0.585471 BFGS: 542 15:49:53 -713.354461 0.159242 BFGS: 543 15:49:53 -713.355275 0.037606 BFGS: 544 15:49:54 -713.355414 0.008390 BFGS: 545 15:49:55 -713.355416 0.002801 BFGS: 546 15:49:55 -713.355416 0.000751 BFGS: 547 15:49:56 -713.355416 0.000412 BFGS: 548 15:49:57 -713.355416 0.000119 BFGS: 549 15:49:57 -713.355416 0.000022 BFGS: 550 15:49:57 -713.355416 0.000004 BFGS: 551 15:49:58 -713.355416 0.000001 BFGS: 552 15:49:58 -713.355416 0.000001 BFGS: 553 15:49:58 -713.355416 0.000000 BFGS: 554 15:49:59 -713.355416 0.000000 BFGS: 555 15:50:00 -713.355416 0.000000 BFGS: 556 15:50:00 -713.355416 0.000000 BFGS: 557 15:50:01 -713.355416 0.000000 BFGS: 558 15:50:01 -713.355416 0.000000 BFGS: 559 15:50:02 -713.355416 0.000000 Minimization converged after 559 steps. Maximum force component: 1.0155819263289453e-08 eV/Angstrom Maximum stress component: 8.656997764980281e-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 = [[2.12673135e-31 1.46018805e-30 0.00000000e+00] [1.00000000e+00 1.55416399e-30 5.00000000e-01] [5.00000000e-01 5.00000000e-01 7.53709217e-17] [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([[6.262373226827525, -2.6233971822246526e-17, 0.8149433405390221], [-1.4466958945283257e-17, 3.682921382306279, -4.4623244034123977e-17], [-3.218827322885611, 3.728789868678704e-18, 3.263654359059155]]) forces = [[ 9.12993466e-47 -2.32425016e-29 2.81612261e-46] [-9.12993466e-47 2.32425016e-29 -2.81612261e-46] [-4.06273126e-29 -2.32425016e-29 4.11931093e-29] [ 4.06273126e-29 4.64850031e-29 -4.11931093e-29] [-3.91336892e-26 9.98061634e-09 -1.21011444e-25] [-3.90425543e-26 9.98061634e-09 -1.21092545e-25] [ 3.90727483e-26 -9.98061634e-09 1.21073234e-25] [ 3.91238089e-26 -9.98061634e-09 1.21010159e-25] [ 2.56076702e-10 1.01558193e-08 -5.06794698e-09] [-2.56076702e-10 1.01558193e-08 5.06794698e-09] [ 2.56076702e-10 1.01558193e-08 -5.06794698e-09] [-2.56076702e-10 1.01558193e-08 5.06794698e-09] [-2.56076702e-10 -1.01558193e-08 5.06794698e-09] [ 2.56076702e-10 -1.01558193e-08 -5.06794698e-09] [-2.56076702e-10 -1.01558193e-08 5.06794698e-09] [ 2.56076702e-10 -1.01558193e-08 -5.06794698e-09] [ 3.46258896e-09 -4.24915024e-09 -2.29090813e-09] [-3.46258896e-09 -4.24915024e-09 2.29090813e-09] [ 3.46258896e-09 -4.24915024e-09 -2.29090813e-09] [-3.46258896e-09 -4.24915024e-09 2.29090813e-09] [-3.46258896e-09 4.24915024e-09 2.29090813e-09] [ 3.46258896e-09 4.24915024e-09 -2.29090813e-09] [-3.46258896e-09 4.24915024e-09 2.29090813e-09] [ 3.46258896e-09 4.24915024e-09 -2.29090813e-09]] stress = [ 2.71512855e-10 2.58146561e-10 8.65699776e-10 -5.84491418e-26 -2.53811417e-10 7.69806349e-28] energy per atom = -29.72314234940249 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0