element(s): ['O', 'Si'] AFLOW prototype label: A2B_mP48_14_8e_4e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['7.2475', '1.7269679', '1.0006071', '119.8123', '0.44175683', '0.64520378', '0.77053384', '0.47877662', '0.63024278', '0.42242432', '0.7374235', '0.53843772', '0.21882708', '0.76315106', '0.5385821', '0.78149727', '0.021854309', '0.63072066', '0.5767554', '0.058623696', '0.64519421', '0.22853374', '0.74998729', '0.75007316', '0.74882133', '0.25030205', '0.63087463', '0.99968214', '0.60758663', '0.64257015', '0.68036626', '0.89288348', '0.64255846', '0.31867663', '0.25679616', '0.59152769', '0.21696328', '0.24350934', '0.59171484', '0.782228'] Parameter values for parameter set 1: ['7.1884', '1.8616799', '1.158255', '117.4578', '0.76221936', '0.27423446', '0.70554927', '0.0070771222', '0.38226608', '0.25451781', '0.77110578', '0.3700638', '0.42357297', '0.41866296', '0.34883039', '0.44604467', '0.21676871', '0.38840228', '0.74774641', '0.72348784', '0.4681005', '0.67919019', '0.59796136', '0.40344336', '0.06524392', '0.2433188', '0.39123386', '0.092092399', '0.67302493', '0.3660272', '0.56372506', '0.34112115', '0.39683084', '0.95387154', '0.23639768', '0.41349573', '0.28337999', '0.78897628', '0.34491075', '0.24237612'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.55824317 0.35479622 0.32877701] [0.52122338 0.36975722 0.9436477 ] [0.2625765 0.46156228 0.48140358] [0.23684894 0.4614179 0.01834621] [0.97814569 0.36927934 0.55490109] [0.9413763 0.35480579 0.16991004] [0.25001271 0.24992684 0.99883404] [0.74969795 0.36912537 0.74938009] [0.39241337 0.35742985 0.07277963] [0.10711652 0.35744154 0.42579315] [0.74320384 0.40847231 0.96016712] [0.75649066 0.40828516 0.53871866]] spacegroup = 14 cell = [[7.2703, 0, 0], [0, 12.5162, 0], [-3.6395224915884, 0, 6.2724739651291]] ========================================= Step Time Energy fmax BFGS: 0 17:14:43 -234.298470 20.051461 BFGS: 1 17:14:44 -261.285681 19.274662 BFGS: 2 17:14:45 -282.013973 18.299470 BFGS: 3 17:14:45 -299.611132 13.885445 BFGS: 4 17:14:46 -316.200902 11.443993 BFGS: 5 17:14:47 -329.075121 11.315414 BFGS: 6 17:14:47 -338.130641 8.866299 BFGS: 7 17:14:48 -343.935140 5.089971 BFGS: 8 17:14:49 -348.775096 3.948941 BFGS: 9 17:14:49 -351.020277 4.332149 BFGS: 10 17:14:50 -352.283329 4.877953 BFGS: 11 17:14:50 -353.232133 5.335292 BFGS: 12 17:14:51 -354.062574 5.704097 BFGS: 13 17:14:54 -354.849555 5.988008 BFGS: 14 17:14:55 -355.622442 6.233587 BFGS: 15 17:14:56 -356.393034 6.452378 BFGS: 16 17:14:57 -357.168101 6.649350 BFGS: 17 17:14:59 -357.949423 6.833783 BFGS: 18 17:14:59 -358.737484 7.008224 BFGS: 19 17:15:00 -359.531303 7.176499 BFGS: 20 17:15:01 -360.329174 7.344049 BFGS: 21 17:15:02 -361.126768 7.506857 BFGS: 22 17:15:03 -361.924438 7.666699 BFGS: 23 17:15:03 -362.721907 7.823921 BFGS: 24 17:15:04 -363.518643 7.976988 BFGS: 25 17:15:06 -364.314416 8.130293 BFGS: 26 17:15:07 -365.109251 8.276641 BFGS: 27 17:15:08 -365.901994 8.416463 BFGS: 28 17:15:10 -366.692618 8.550843 BFGS: 29 17:15:11 -367.481132 8.679481 BFGS: 30 17:15:13 -368.266930 8.802022 BFGS: 31 17:15:14 -369.050147 8.919496 BFGS: 32 17:15:15 -369.831307 9.029557 BFGS: 33 17:15:17 -370.607038 9.133684 BFGS: 34 17:15:18 -371.378017 9.234777 BFGS: 35 17:15:20 -372.145609 9.326211 BFGS: 36 17:15:21 -372.910279 9.410702 BFGS: 37 17:15:22 -373.673238 9.490389 BFGS: 38 17:15:23 -374.434625 9.562023 BFGS: 39 17:15:25 -375.195739 9.629997 BFGS: 40 17:15:26 -375.957343 9.690909 BFGS: 41 17:15:28 -376.719071 9.744346 BFGS: 42 17:15:29 -377.480865 9.792513 BFGS: 43 17:15:30 -378.242618 9.832436 BFGS: 44 17:15:32 -379.004702 9.909359 BFGS: 45 17:15:33 -379.767116 10.016567 BFGS: 46 17:15:34 -380.529976 10.140010 BFGS: 47 17:15:35 -381.292818 10.260188 BFGS: 48 17:15:36 -382.055989 10.380137 BFGS: 49 17:15:37 -382.819580 10.499784 BFGS: 50 17:15:39 -383.583696 10.619063 BFGS: 51 17:15:41 -384.348579 10.738518 BFGS: 52 17:15:43 -385.110706 10.858136 BFGS: 53 17:15:44 -385.870298 10.979166 BFGS: 54 17:15:45 -386.627352 11.094566 BFGS: 55 17:15:47 -387.381365 11.208557 BFGS: 56 17:15:48 -388.133275 11.326796 BFGS: 57 17:15:49 -388.883620 11.439987 BFGS: 58 17:15:50 -389.632198 11.551343 BFGS: 59 17:15:51 -390.379360 11.660180 BFGS: 60 17:15:52 -391.125400 11.766697 BFGS: 61 17:15:53 -391.871040 11.874718 BFGS: 62 17:15:55 -392.616633 11.979879 BFGS: 63 17:15:56 -393.362341 12.082834 BFGS: 64 17:15:57 -394.108617 12.183744 BFGS: 65 17:15:58 -394.855571 12.284088 BFGS: 66 17:16:00 -395.603731 12.387273 BFGS: 67 17:16:01 -396.352799 12.486181 BFGS: 68 17:16:02 -397.102418 12.583839 BFGS: 69 17:16:03 -397.852084 12.680723 BFGS: 70 17:16:04 -398.601702 12.777478 BFGS: 71 17:16:05 -399.351243 12.874471 BFGS: 72 17:16:06 -400.100358 13.608909 BFGS: 73 17:16:09 -400.848872 14.308919 BFGS: 74 17:16:11 -401.596500 15.106466 BFGS: 75 17:16:12 -402.342675 15.851040 BFGS: 76 17:16:14 -403.087252 16.693046 BFGS: 77 17:16:14 -403.830038 17.483993 BFGS: 78 17:16:15 -404.571482 18.354382 BFGS: 79 17:16:16 -405.311403 19.187936 BFGS: 80 17:16:17 -406.050228 20.080983 BFGS: 81 17:16:18 -406.788582 20.952289 BFGS: 82 17:16:18 -407.526527 21.870338 BFGS: 83 17:16:20 -408.264793 22.785401 BFGS: 84 17:16:21 -409.003577 23.742230 BFGS: 85 17:16:23 -409.742862 24.713404 BFGS: 86 17:16:24 -410.482457 25.725073 BFGS: 87 17:16:26 -411.222516 26.755494 BFGS: 88 17:16:27 -411.962666 27.826943 BFGS: 89 17:16:29 -412.703035 28.921699 BFGS: 90 17:16:30 -413.443640 30.062406 BFGS: 91 17:16:32 -414.184330 31.218286 BFGS: 92 17:16:33 -414.925088 32.433231 BFGS: 93 17:16:35 -415.665984 33.646690 BFGS: 94 17:16:36 -416.406666 34.951252 BFGS: 95 17:16:37 -417.147190 36.222984 BFGS: 96 17:16:38 -417.887164 37.602416 BFGS: 97 17:16:39 -418.625822 38.918933 BFGS: 98 17:16:39 -419.363437 40.357228 BFGS: 99 17:16:40 -420.099844 41.712057 BFGS: 100 17:16:41 -420.835336 43.163218 BFGS: 101 17:16:42 -421.570068 44.540685 BFGS: 102 17:16:43 -422.304051 45.971181 BFGS: 103 17:16:44 -423.037275 47.364367 BFGS: 104 17:16:45 -423.770351 48.788093 BFGS: 105 17:16:46 -424.503329 50.190402 BFGS: 106 17:16:47 -425.236912 51.614189 BFGS: 107 17:16:48 -425.969880 53.039212 BFGS: 108 17:16:49 -426.701729 54.483660 BFGS: 109 17:16:51 -427.432204 55.922151 BFGS: 110 17:16:52 -428.160981 57.379375 BFGS: 111 17:16:53 -428.888165 58.885605 BFGS: 112 17:16:54 -429.614137 60.441353 BFGS: 113 17:16:56 -430.339035 62.036179 BFGS: 114 17:16:57 -431.063469 63.584890 BFGS: 115 17:16:58 -431.788047 65.204839 BFGS: 116 17:16:59 -432.513308 66.732519 BFGS: 117 17:17:00 -433.239384 68.392512 BFGS: 118 17:17:01 -433.966883 69.912939 BFGS: 119 17:17:03 -434.695532 71.572001 BFGS: 120 17:17:04 -435.425313 73.128111 BFGS: 121 17:17:05 -436.156544 74.778073 BFGS: 122 17:17:06 -436.888706 76.382465 BFGS: 123 17:17:08 -437.621661 78.030369 BFGS: 124 17:17:08 -438.355340 79.652261 BFGS: 125 17:17:09 -439.089982 81.293931 BFGS: 126 17:17:10 -439.824691 82.922221 BFGS: 127 17:17:10 -440.559901 84.557173 BFGS: 128 17:17:10 -441.296290 86.172355 BFGS: 129 17:17:10 -442.033119 87.789245 BFGS: 130 17:17:11 -442.770356 89.394870 BFGS: 131 17:17:14 -443.507697 90.988506 BFGS: 132 17:17:15 -444.245258 92.567030 BFGS: 133 17:17:17 -444.982615 94.136421 BFGS: 134 17:17:18 -445.719505 95.690431 BFGS: 135 17:17:20 -446.455924 97.234365 BFGS: 136 17:17:21 -447.191737 98.756144 BFGS: 137 17:17:22 -447.926958 100.262687 BFGS: 138 17:17:22 -448.661765 101.745542 BFGS: 139 17:17:23 -449.396261 103.204679 BFGS: 140 17:17:24 -450.130654 104.645168 BFGS: 141 17:17:26 -450.865062 106.063244 BFGS: 142 17:17:27 -451.599924 107.462152 BFGS: 143 17:17:29 -452.335583 108.837900 BFGS: 144 17:17:30 -453.070702 110.200885 BFGS: 145 17:17:31 -453.805161 111.542756 BFGS: 146 17:17:32 -454.538872 112.864840 BFGS: 147 17:17:33 -455.271335 114.158860 BFGS: 148 17:17:36 -456.002983 115.422591 BFGS: 149 17:17:38 -456.734739 116.658280 BFGS: 150 17:17:40 -457.467238 117.875109 BFGS: 151 17:17:42 -458.200998 119.052778 BFGS: 152 17:17:44 -458.934999 120.221438 BFGS: 153 17:17:46 -459.669083 121.308468 BFGS: 154 17:17:47 -460.402936 122.403981 BFGS: 155 17:17:48 -461.136029 123.418984 BFGS: 156 17:17:50 -461.868497 124.587007 BFGS: 157 17:17:52 -462.600000 125.616782 BFGS: 158 17:17:53 -463.331282 126.679475 BFGS: 159 17:17:54 -464.062256 127.680417 BFGS: 160 17:17:55 -464.792793 128.647801 BFGS: 161 17:17:56 -465.523283 129.585859 BFGS: 162 17:17:57 -466.253311 130.453995 BFGS: 163 17:17:58 -466.983055 131.312910 BFGS: 164 17:18:00 -467.712614 132.062618 BFGS: 165 17:18:01 -468.441811 132.838762 BFGS: 166 17:18:02 -469.171383 133.480527 BFGS: 167 17:18:03 -469.901202 134.113351 BFGS: 168 17:18:04 -470.631442 134.692683 BFGS: 169 17:18:05 -471.361371 135.189749 BFGS: 170 17:18:06 -472.092352 135.678318 BFGS: 171 17:18:06 -472.823631 136.068361 BFGS: 172 17:18:08 -473.556703 136.430035 BFGS: 173 17:18:09 -474.289276 136.762295 BFGS: 174 17:18:10 -475.020607 137.012309 BFGS: 175 17:18:11 -475.749474 137.248812 BFGS: 176 17:18:12 -476.476088 137.369513 BFGS: 177 17:18:13 -477.199445 137.547250 BFGS: 178 17:18:13 -477.920098 137.528370 BFGS: 179 17:18:14 -478.638091 137.608114 BFGS: 180 17:18:15 -479.354908 137.571679 BFGS: 181 17:18:17 -480.071458 137.521933 BFGS: 182 17:18:18 -480.789263 137.442726 BFGS: 183 17:18:19 -481.500920 137.392303 BFGS: 184 17:18:21 -482.197634 137.145863 BFGS: 185 17:18:22 -482.881920 136.993317 BFGS: 186 17:18:24 -483.560783 136.777735 BFGS: 187 17:18:25 -484.238092 136.440076 BFGS: 188 17:18:27 -484.919797 136.166116 BFGS: 189 17:18:29 -485.607036 135.802451 BFGS: 190 17:18:31 -486.296730 135.431030 BFGS: 191 17:18:32 -486.987192 135.015052 BFGS: 192 17:18:33 -487.677535 134.580611 BFGS: 193 17:18:35 -488.366966 134.107913 BFGS: 194 17:18:36 -489.055764 133.614370 BFGS: 195 17:18:38 -489.743491 133.096509 BFGS: 196 17:18:39 -490.430117 132.554964 BFGS: 197 17:18:41 -491.116047 131.990158 BFGS: 198 17:18:44 -491.801145 131.416426 BFGS: 199 17:18:46 -492.483682 130.831289 BFGS: 200 17:18:48 -493.162133 130.247318 BFGS: 201 17:18:50 -493.835550 129.652341 BFGS: 202 17:18:52 -494.504431 129.075740 BFGS: 203 17:18:54 -495.168616 128.494941 BFGS: 204 17:18:55 -495.830486 127.932715 BFGS: 205 17:18:56 -496.491109 127.378171 BFGS: 206 17:18:59 -497.154078 126.831113 BFGS: 207 17:19:00 -497.819456 126.287053 BFGS: 208 17:19:02 -498.486851 125.747727 BFGS: 209 17:19:04 -499.154845 125.208216 BFGS: 210 17:19:06 -499.823419 124.669157 BFGS: 211 17:19:08 -500.491336 124.132124 BFGS: 212 17:19:09 -501.159002 123.591877 BFGS: 213 17:19:11 -501.826276 123.055996 BFGS: 214 17:19:13 -502.492432 122.510262 BFGS: 215 17:19:14 -503.157939 121.983834 BFGS: 216 17:19:16 -503.821144 121.440981 BFGS: 217 17:19:17 -504.483459 120.924224 BFGS: 218 17:19:18 -505.144202 120.393141 BFGS: 219 17:19:20 -505.804350 119.884688 BFGS: 220 17:19:21 -506.463800 119.370976 BFGS: 221 17:19:23 -507.123104 118.882035 BFGS: 222 17:19:25 -507.782264 118.403682 BFGS: 223 17:19:26 -508.441520 117.947955 BFGS: 224 17:19:29 -509.100868 117.509239 BFGS: 225 17:19:30 -509.759501 117.081160 BFGS: 226 17:19:32 -510.417327 116.666270 BFGS: 227 17:19:34 -511.074027 116.263429 BFGS: 228 17:19:36 -511.727898 115.875673 BFGS: 229 17:19:38 -512.377771 115.460707 BFGS: 230 17:19:39 -513.024329 115.123380 BFGS: 231 17:19:41 -513.670037 114.693198 BFGS: 232 17:19:42 -514.313136 114.397722 BFGS: 233 17:19:43 -514.958578 114.011485 BFGS: 234 17:19:44 -515.605380 113.682299 BFGS: 235 17:19:45 -516.254071 113.346064 BFGS: 236 17:19:47 -516.904056 113.012993 BFGS: 237 17:19:49 -517.554953 112.702650 BFGS: 238 17:19:53 -518.206228 112.363537 BFGS: 239 17:19:55 -518.860380 112.111677 BFGS: 240 17:19:55 -519.512341 113.750888 BFGS: 241 17:19:56 -520.172000 116.961827 BFGS: 242 17:19:57 -520.834275 119.802521 BFGS: 243 17:19:58 -521.507188 122.687320 BFGS: 244 17:19:59 -522.191658 125.657172 BFGS: 245 17:20:00 -522.886677 128.296918 BFGS: 246 17:20:00 -523.590286 131.241531 BFGS: 247 17:20:01 -524.298755 133.908495 BFGS: 248 17:20:02 -525.010911 136.706738 BFGS: 249 17:20:02 -525.726091 139.323235 BFGS: 250 17:20:03 -526.443655 142.061389 BFGS: 251 17:20:04 -527.165026 144.586515 BFGS: 252 17:20:04 -527.891959 147.288367 BFGS: 253 17:20:05 -528.622583 149.744746 BFGS: 254 17:20:06 -529.359821 152.411743 BFGS: 255 17:20:07 -530.102255 154.821730 BFGS: 256 17:20:07 -530.852364 157.431092 BFGS: 257 17:20:08 -531.607915 159.802978 BFGS: 258 17:20:08 -532.371656 162.276185 BFGS: 259 17:20:09 -533.137783 164.639919 BFGS: 260 17:20:10 -533.914191 166.888440 BFGS: 261 17:20:10 -534.696373 169.131829 BFGS: 262 17:20:11 -535.490116 171.262153 BFGS: 263 17:20:12 -536.293011 173.230268 BFGS: 264 17:20:12 -537.109039 175.313677 BFGS: 265 17:20:13 -537.935367 176.980953 BFGS: 266 17:20:13 -538.776569 178.911825 BFGS: 267 17:20:14 -539.635364 180.306644 BFGS: 268 17:20:14 -540.513583 181.982515 BFGS: 269 17:20:15 -541.413334 183.126710 BFGS: 270 17:20:18 -542.335369 184.517196 BFGS: 271 17:20:20 -543.284536 185.334121 BFGS: 272 17:20:23 -544.260686 186.411130 BFGS: 273 17:20:25 -545.271406 186.906726 BFGS: 274 17:20:26 -546.316354 187.548969 BFGS: 275 17:20:28 -547.389719 187.930435 BFGS: 276 17:20:29 -548.456539 187.706895 BFGS: 277 17:20:30 -549.559572 188.369311 BFGS: 278 17:20:31 -550.662234 187.260747 BFGS: 279 17:20:32 -551.804039 187.729357 BFGS: 280 17:20:33 -552.987924 186.888045 BFGS: 281 17:20:35 -554.215966 186.550957 BFGS: 282 17:20:36 -555.516966 186.052814 BFGS: 283 17:20:36 -556.865742 185.105670 BFGS: 284 17:20:37 -558.273290 184.362455 BFGS: 285 17:20:39 -559.718895 182.979294 BFGS: 286 17:20:40 -561.205996 181.724142 BFGS: 287 17:20:41 -562.723270 179.909648 BFGS: 288 17:20:42 -564.272273 178.242593 BFGS: 289 17:20:43 -565.851351 176.211276 BFGS: 290 17:20:45 -567.464855 174.427905 BFGS: 291 17:20:46 -569.112806 174.821337 BFGS: 292 17:20:48 -570.797520 175.488563 BFGS: 293 17:20:48 -572.514982 176.983417 BFGS: 294 17:20:49 -574.271610 177.353988 BFGS: 295 17:20:50 -576.067115 178.644791 BFGS: 296 17:20:51 -577.916098 178.877982 BFGS: 297 17:20:51 -579.824487 179.811805 BFGS: 298 17:20:52 -581.733379 180.129007 BFGS: 299 17:20:53 -583.656057 180.701615 BFGS: 300 17:20:54 -585.592748 181.116222 BFGS: 301 17:20:54 -587.610877 181.489799 BFGS: 302 17:20:55 -589.742369 181.493881 BFGS: 303 17:20:56 -592.047947 181.480172 BFGS: 304 17:20:57 -594.573263 180.872004 BFGS: 305 17:20:58 -597.197501 180.174081 BFGS: 306 17:20:59 -599.874475 179.602829 BFGS: 307 17:21:01 -602.633828 178.803931 BFGS: 308 17:21:02 -605.407181 178.796785 BFGS: 309 17:21:02 -608.319622 178.362624 BFGS: 310 17:21:03 -611.353730 178.530225 BFGS: 311 17:21:04 -614.446858 178.273263 BFGS: 312 17:21:05 -617.547489 178.379637 BFGS: 313 17:21:05 -620.680727 178.222242 BFGS: 314 17:21:05 -623.824298 178.128880 BFGS: 315 17:21:06 -627.016546 177.816445 BFGS: 316 17:21:07 -630.242944 177.152387 BFGS: 317 17:21:08 -633.497721 176.539821 BFGS: 318 17:21:08 -636.850996 175.539212 BFGS: 319 17:21:09 -640.313191 174.631655 BFGS: 320 17:21:11 -643.959817 173.490372 BFGS: 321 17:21:13 -647.746265 172.384332 BFGS: 322 17:21:14 -651.497489 171.126394 BFGS: 323 17:21:16 -655.162674 170.136659 BFGS: 324 17:21:17 -658.825304 169.213119 BFGS: 325 17:21:18 -662.484631 168.403825 BFGS: 326 17:21:20 -666.139113 167.685624 BFGS: 327 17:21:22 -669.786693 167.044316 BFGS: 328 17:21:24 -673.421589 166.481596 BFGS: 329 17:21:25 -677.041878 165.941344 BFGS: 330 17:21:26 -680.639649 165.429895 BFGS: 331 17:21:26 -684.203471 164.763644 BFGS: 332 17:21:27 -687.704246 163.883048 BFGS: 333 17:21:29 -691.334195 162.782391 BFGS: 334 17:21:31 -695.019072 161.622946 BFGS: 335 17:21:33 -698.887135 160.575520 BFGS: 336 17:21:34 -702.764634 159.638431 BFGS: 337 17:21:36 -706.751396 158.879215 BFGS: 338 17:21:38 -710.739804 158.286469 BFGS: 339 17:21:39 -714.859183 157.968516 BFGS: 340 17:21:41 -719.016730 157.744766 BFGS: 341 17:21:43 -723.322572 157.600871 BFGS: 342 17:21:44 -727.805262 157.440480 BFGS: 343 17:21:45 -732.456652 157.187573 BFGS: 344 17:21:46 -737.452880 157.008786 BFGS: 345 17:21:47 -742.641204 156.733338 BFGS: 346 17:21:48 -748.188320 156.649084 BFGS: 347 17:21:48 -753.903212 156.444570 BFGS: 348 17:21:49 -759.841793 156.326559 BFGS: 349 17:21:51 -765.944045 156.076943 BFGS: 350 17:21:53 -772.154092 155.979260 BFGS: 351 17:21:55 -778.421084 155.851051 BFGS: 352 17:21:56 -784.564733 156.012090 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BFGS: 638 17:26:43 -1423.604391 36.000918 BFGS: 639 17:26:43 -1424.528974 35.914343 BFGS: 640 17:26:44 -1425.283569 36.306808 BFGS: 641 17:26:45 -1426.115451 36.047257 BFGS: 642 17:26:46 -1426.823189 36.119929 BFGS: 643 17:26:48 -1427.571128 35.841140 BFGS: 644 17:26:49 -1428.258071 35.641621 BFGS: 645 17:26:49 -1428.930088 35.363989 BFGS: 646 17:26:50 -1429.561535 35.020436 BFGS: 647 17:26:51 -1430.155484 34.751354 BFGS: 648 17:26:53 -1430.731857 34.363531 BFGS: 649 17:26:55 -1431.288566 34.116585 BFGS: 650 17:26:57 -1431.842160 33.727795 BFGS: 651 17:26:59 -1432.390015 33.521500 BFGS: 652 17:27:02 -1432.943566 33.165072 BFGS: 653 17:27:04 -1433.502868 33.015043 BFGS: 654 17:27:05 -1434.076331 32.709249 BFGS: 655 17:27:06 -1434.666409 32.627559 BFGS: 656 17:27:07 -1435.281901 32.388677 BFGS: 657 17:27:08 -1435.927214 32.410470 BFGS: 658 17:27:09 -1436.624455 32.268667 BFGS: 659 17:27:10 -1437.388960 32.452787 BFGS: 660 17:27:12 -1438.267324 32.330279 BFGS: 661 17:27:13 -1438.952327 32.730506 BFGS: 662 17:27:15 -1439.537934 32.585711 BFGS: 663 17:27:15 -1440.120607 32.893231 BFGS: 664 17:27:16 -1440.759473 32.583932 BFGS: 665 17:27:17 -1441.451323 32.664213 BFGS: 666 17:27:17 -1442.135230 31.757867 BFGS: 667 17:27:18 -1442.810577 31.589023 BFGS: 668 17:27:19 -1443.471346 30.399354 BFGS: 669 17:27:21 -1444.093517 30.352074 BFGS: 670 17:27:23 -1444.686573 29.829458 BFGS: 671 17:27:24 -1445.288516 29.507140 BFGS: 672 17:27:26 -1445.872018 29.069025 BFGS: 673 17:27:27 -1446.475489 28.614361 BFGS: 674 17:27:28 -1447.071618 28.208884 BFGS: 675 17:27:29 -1447.699853 27.738150 BFGS: 676 17:27:30 -1448.322481 27.361944 BFGS: 677 17:27:30 -1448.985049 26.892973 BFGS: 678 17:27:31 -1449.639890 26.521064 BFGS: 679 17:27:33 -1450.337103 26.052866 BFGS: 680 17:27:34 -1451.014740 25.681633 BFGS: 681 17:27:35 -1451.735468 25.184293 BFGS: 682 17:27:35 -1452.393623 24.827657 BFGS: 683 17:27:36 -1453.020221 24.377275 BFGS: 684 17:27:37 -1453.539014 24.111088 BFGS: 685 17:27:38 -1454.061947 23.908610 BFGS: 686 17:27:38 -1454.484406 23.669619 BFGS: 687 17:27:39 -1454.891561 23.776174 BFGS: 688 17:27:40 -1455.285922 23.679163 BFGS: 689 17:27:40 -1455.704141 24.020855 BFGS: 690 17:27:41 -1456.066787 23.836443 BFGS: 691 17:27:42 -1456.345630 23.952057 BFGS: 692 17:27:43 -1456.590097 23.369388 BFGS: 693 17:27:44 -1456.784215 22.740954 BFGS: 694 17:27:45 -1456.945447 21.965100 BFGS: 695 17:27:47 -1457.079167 21.051522 BFGS: 696 17:27:48 -1457.205743 20.586498 BFGS: 697 17:27:50 -1457.313981 19.992662 BFGS: 698 17:27:51 -1457.412091 20.199207 BFGS: 699 17:27:52 -1457.536824 20.525549 BFGS: 700 17:27:54 -1457.651157 20.637153 BFGS: 701 17:27:56 -1457.779792 20.805890 BFGS: 702 17:27:58 -1457.888635 20.818999 BFGS: 703 17:27:59 -1458.011781 20.630668 BFGS: 704 17:28:00 -1458.134940 20.464680 BFGS: 705 17:28:01 -1458.356559 20.148837 BFGS: 706 17:28:02 -1458.571358 20.126925 BFGS: 707 17:28:02 -1458.866554 20.234817 BFGS: 708 17:28:03 -1459.018609 20.453254 BFGS: 709 17:28:04 -1459.164222 20.864257 BFGS: 710 17:28:04 -1459.259024 20.904679 BFGS: 711 17:28:05 -1459.609293 21.291819 BFGS: 712 17:28:06 -1459.801483 21.343119 BFGS: 713 17:28:06 -1460.077625 21.609886 BFGS: 714 17:28:07 -1460.249336 21.524930 BFGS: 715 17:28:07 -1460.439730 21.392839 BFGS: 716 17:28:08 -1460.606297 21.079180 BFGS: 717 17:28:09 -1460.810414 20.765049 BFGS: 718 17:28:10 -1460.989321 20.441234 BFGS: 719 17:28:10 -1461.155745 20.299109 BFGS: 720 17:28:11 -1461.329835 20.221473 BFGS: 721 17:28:12 -1461.514306 20.406121 BFGS: 722 17:28:12 -1461.687090 20.596253 BFGS: 723 17:28:13 -1461.819510 20.773176 BFGS: 724 17:28:13 -1461.906958 20.666739 BFGS: 725 17:28:14 -1461.986176 20.562025 BFGS: 726 17:28:15 -1462.116480 20.244331 BFGS: 727 17:28:15 -1462.306673 20.008256 BFGS: 728 17:28:16 -1462.560809 19.698590 BFGS: 729 17:28:16 -1462.885405 19.459959 BFGS: 730 17:28:17 -1463.266010 19.215420 BFGS: 731 17:28:18 -1463.700091 19.019289 BFGS: 732 17:28:19 -1464.175147 18.831775 BFGS: 733 17:28:20 -1464.696465 18.674339 BFGS: 734 17:28:20 -1465.258440 18.528340 BFGS: 735 17:28:21 -1465.860589 18.411917 BFGS: 736 17:28:22 -1466.505723 18.317925 BFGS: 737 17:28:23 -1467.197621 18.266655 BFGS: 738 17:28:23 -1467.939154 18.263953 BFGS: 739 17:28:24 -1468.742958 18.358777 BFGS: 740 17:28:25 -1469.623567 18.580980 BFGS: 741 17:28:26 -1470.610349 19.069155 BFGS: 742 17:28:27 -1471.721156 19.866951 BFGS: 743 17:28:28 -1472.731270 20.844498 BFGS: 744 17:28:30 -1473.570116 21.350094 BFGS: 745 17:28:31 -1474.218831 21.852611 BFGS: 746 17:28:32 -1474.867115 21.762942 BFGS: 747 17:28:33 -1475.376352 22.024202 BFGS: 748 17:28:34 -1475.870080 21.701517 BFGS: 749 17:28:36 -1476.266041 21.546259 BFGS: 750 17:28:37 -1476.593853 21.031514 BFGS: 751 17:28:38 -1476.824103 20.460236 BFGS: 752 17:28:41 -1476.944115 19.726596 BFGS: 753 17:28:42 -1477.007242 19.342549 BFGS: 754 17:28:44 -1477.081456 18.641111 BFGS: 755 17:28:45 -1477.140116 18.335702 BFGS: 756 17:28:45 -1477.194693 18.168995 BFGS: 757 17:28:47 -1477.221426 18.176564 BFGS: 758 17:28:49 -1477.240177 18.303693 BFGS: 759 17:28:49 -1477.253330 18.379018 BFGS: 760 17:28:51 -1477.264908 18.475672 BFGS: 761 17:28:52 -1477.274270 18.498381 BFGS: 762 17:28:53 -1477.285901 18.507294 BFGS: 763 17:28:55 -1477.300151 18.475292 BFGS: 764 17:28:57 -1477.318766 18.404833 BFGS: 765 17:28:58 -1477.343340 18.321875 BFGS: 766 17:28:59 -1477.383719 18.191117 BFGS: 767 17:29:00 -1477.463078 17.994053 BFGS: 768 17:29:02 -1477.608553 17.662355 BFGS: 769 17:29:04 -1477.786030 17.338837 BFGS: 770 17:29:05 -1477.990453 17.144981 BFGS: 771 17:29:07 -1478.203845 17.553933 BFGS: 772 17:29:09 -1478.386994 17.922857 BFGS: 773 17:29:10 -1478.480796 18.043441 BFGS: 774 17:29:11 -1478.517849 17.954122 BFGS: 775 17:29:12 -1478.561921 17.670524 BFGS: 776 17:29:12 -1478.574806 17.639576 BFGS: 777 17:29:14 -1478.583386 17.625914 BFGS: 778 17:29:15 -1478.589313 17.734872 BFGS: 779 17:29:16 -1478.597330 17.800744 BFGS: 780 17:29:17 -1478.611067 17.968026 BFGS: 781 17:29:18 -1478.644303 18.113006 BFGS: 782 17:29:18 -1478.720518 18.379374 BFGS: 783 17:29:19 -1478.907036 18.546482 BFGS: 784 17:29:21 -1479.336091 18.695023 BFGS: 785 17:29:21 -1480.175968 18.246554 BFGS: 786 17:29:22 -1481.248494 17.509829 BFGS: 787 17:29:23 -1482.407065 16.603821 BFGS: 788 17:29:24 -1483.583620 15.741923 BFGS: 789 17:29:25 -1484.680466 14.994685 BFGS: 790 17:29:26 -1485.613008 14.700389 BFGS: 791 17:29:27 -1486.431108 14.558179 BFGS: 792 17:29:28 -1487.159188 14.440031 BFGS: 793 17:29:29 -1487.819840 14.346293 BFGS: 794 17:29:29 -1488.412164 14.278629 BFGS: 795 17:29:30 -1488.957304 14.224090 BFGS: 796 17:29:31 -1489.455907 14.183394 BFGS: 797 17:29:33 -1489.920143 14.143959 BFGS: 798 17:29:34 -1490.349844 14.115989 BFGS: 799 17:29:36 -1490.752152 14.077983 BFGS: 800 17:29:37 -1491.125672 14.042453 BFGS: 801 17:29:39 -1491.477518 13.993802 BFGS: 802 17:29:40 -1491.800546 13.961255 BFGS: 803 17:29:41 -1492.104289 13.892228 BFGS: 804 17:29:42 -1492.375771 13.885615 BFGS: 805 17:29:44 -1492.618931 13.754414 BFGS: 806 17:29:44 -1492.823493 13.833917 BFGS: 807 17:29:44 -1492.978192 13.693485 BFGS: 808 17:29:44 -1493.102028 13.802241 BFGS: 809 17:29:45 -1493.176089 13.763701 BFGS: 810 17:29:45 -1493.227734 14.011915 BFGS: 811 17:29:45 -1493.261813 14.188266 BFGS: 812 17:29:45 -1493.290638 14.481061 BFGS: 813 17:29:45 -1493.329575 15.032886 BFGS: 814 17:29:45 -1493.340151 15.338794 BFGS: 815 17:29:45 -1493.351198 15.205690 BFGS: 816 17:29:45 -1493.361514 15.096313 BFGS: 817 17:29:45 -1493.368103 14.945358 BFGS: 818 17:29:45 -1493.379465 14.790333 BFGS: 819 17:29:46 -1493.404083 14.587663 BFGS: 820 17:29:47 -1493.441893 14.397861 BFGS: 821 17:29:48 -1493.513933 14.137704 BFGS: 822 17:29:48 -1493.648693 13.839163 BFGS: 823 17:29:49 -1493.892207 13.434413 BFGS: 824 17:29:50 -1494.259881 12.937884 BFGS: 825 17:29:51 -1494.776248 12.286507 BFGS: 826 17:29:53 -1495.416509 11.448868 BFGS: 827 17:29:54 -1496.230499 10.321861 BFGS: 828 17:29:55 -1497.098938 10.086699 BFGS: 829 17:29:55 -1497.949076 10.446548 BFGS: 830 17:29:57 -1498.659929 10.340229 BFGS: 831 17:29:58 -1499.267221 10.023618 BFGS: 832 17:29:59 -1499.762710 9.522654 BFGS: 833 17:30:00 -1500.242731 8.724880 BFGS: 834 17:30:01 -1500.563648 8.118857 BFGS: 835 17:30:02 -1500.950745 6.885802 BFGS: 836 17:30:04 -1501.178809 6.054132 BFGS: 837 17:30:05 -1501.407163 5.113974 BFGS: 838 17:30:07 -1501.515508 5.475516 BFGS: 839 17:30:08 -1501.549359 5.667984 BFGS: 840 17:30:09 -1501.566684 5.597727 BFGS: 841 17:30:10 -1501.581572 5.464139 BFGS: 842 17:30:11 -1501.590128 5.329706 BFGS: 843 17:30:12 -1501.593639 5.283176 BFGS: 844 17:30:12 -1501.596213 5.231161 BFGS: 845 17:30:13 -1501.596688 5.228618 BFGS: 846 17:30:14 -1501.597205 5.233957 BFGS: 847 17:30:15 -1501.597350 5.233562 BFGS: 848 17:30:16 -1501.597837 5.240760 BFGS: 849 17:30:17 -1501.598344 5.236490 BFGS: 850 17:30:18 -1501.599907 5.234873 BFGS: 851 17:30:18 -1501.603313 5.219967 BFGS: 852 17:30:19 -1501.612247 5.196917 BFGS: 853 17:30:20 -1501.633690 5.139904 BFGS: 854 17:30:21 -1501.688256 5.025323 BFGS: 855 17:30:22 -1501.821312 4.917577 BFGS: 856 17:30:23 -1502.136568 4.974577 BFGS: 857 17:30:24 -1502.711360 4.768007 BFGS: 858 17:30:24 -1503.323201 4.115403 BFGS: 859 17:30:25 -1503.841446 3.702524 BFGS: 860 17:30:26 -1504.283022 3.102384 BFGS: 861 17:30:27 -1504.590179 2.175198 BFGS: 862 17:30:28 -1504.722608 1.601153 BFGS: 863 17:30:29 -1504.726163 1.467925 BFGS: 864 17:30:30 -1504.726927 1.426828 BFGS: 865 17:30:31 -1504.727030 1.399678 BFGS: 866 17:30:34 -1504.727104 1.392760 BFGS: 867 17:30:35 -1504.727150 1.390156 BFGS: 868 17:30:36 -1504.727174 1.386864 BFGS: 869 17:30:38 -1504.727187 1.384550 BFGS: 870 17:30:39 -1504.727192 1.382291 BFGS: 871 17:30:42 -1504.727208 1.375201 BFGS: 872 17:30:44 -1504.727225 1.369393 BFGS: 873 17:30:45 -1504.727267 1.360275 BFGS: 874 17:30:46 -1504.727363 1.346597 BFGS: 875 17:30:48 -1504.727603 1.352823 BFGS: 876 17:30:50 -1504.728195 1.371872 BFGS: 877 17:30:51 -1504.729609 1.400452 BFGS: 878 17:30:52 -1504.732653 1.433851 BFGS: 879 17:30:53 -1504.737469 1.451981 BFGS: 880 17:30:54 -1504.742285 1.428649 BFGS: 881 17:30:55 -1504.744257 1.380202 BFGS: 882 17:30:56 -1504.744560 1.354608 BFGS: 883 17:30:58 -1504.744582 1.349973 BFGS: 884 17:30:59 -1504.744588 1.349562 BFGS: 885 17:31:01 -1504.744594 1.349612 BFGS: 886 17:31:03 -1504.744595 1.349958 BFGS: 887 17:31:04 -1504.744596 1.350935 BFGS: 888 17:31:06 -1504.744597 1.350967 BFGS: 889 17:31:08 -1504.744598 1.351573 BFGS: 890 17:31:10 -1504.744607 1.353454 BFGS: 891 17:31:11 -1504.744624 1.356342 BFGS: 892 17:31:12 -1504.744673 1.361369 BFGS: 893 17:31:13 -1504.744795 1.369594 BFGS: 894 17:31:14 -1504.745116 1.382595 BFGS: 895 17:31:15 -1504.745932 1.407197 BFGS: 896 17:31:16 -1504.747596 1.429266 BFGS: 897 17:31:17 -1504.752263 1.448462 BFGS: 898 17:31:18 -1504.758902 1.434961 BFGS: 899 17:31:19 -1504.765087 1.361439 BFGS: 900 17:31:21 -1504.767298 1.288901 BFGS: 901 17:31:22 -1504.767582 1.263172 BFGS: 902 17:31:23 -1504.767605 1.261085 BFGS: 903 17:31:24 -1504.767615 1.259888 BFGS: 904 17:31:25 -1504.767619 1.259265 BFGS: 905 17:31:27 -1504.767621 1.258538 BFGS: 906 17:31:28 -1504.767622 1.258198 BFGS: 907 17:31:29 -1504.767624 1.257326 BFGS: 908 17:31:30 -1504.767628 1.255691 BFGS: 909 17:31:30 -1504.767637 1.253691 BFGS: 910 17:31:31 -1504.767660 1.251811 BFGS: 911 17:31:31 -1504.767720 1.249032 BFGS: 912 17:31:32 -1504.767876 1.244374 BFGS: 913 17:31:32 -1504.768280 1.236423 BFGS: 914 17:31:33 -1504.769332 1.221779 BFGS: 915 17:31:33 -1504.772035 1.193399 BFGS: 916 17:31:34 -1504.778806 1.135968 BFGS: 917 17:31:35 -1504.794598 1.169474 BFGS: 918 17:31:36 -1504.825816 1.232475 BFGS: 919 17:31:37 -1504.869388 1.013492 BFGS: 920 17:31:37 -1504.901433 0.525610 BFGS: 921 17:31:38 -1504.910654 0.120177 BFGS: 922 17:31:39 -1504.911410 0.018847 BFGS: 923 17:31:39 -1504.911432 0.002689 BFGS: 924 17:31:40 -1504.911433 0.000759 BFGS: 925 17:31:41 -1504.911433 0.000303 BFGS: 926 17:31:41 -1504.911433 0.000069 BFGS: 927 17:31:42 -1504.911433 0.000016 BFGS: 928 17:31:43 -1504.911433 0.000004 BFGS: 929 17:31:44 -1504.911433 0.000001 BFGS: 930 17:31:45 -1504.911433 0.000000 BFGS: 931 17:31:46 -1504.911433 0.000000 BFGS: 932 17:31:47 -1504.911433 0.000000 BFGS: 933 17:31:49 -1504.911433 0.000000 BFGS: 934 17:31:50 -1504.911433 0.000000 Minimization converged after 934 steps. Maximum force component: 9.498362966921426e-09 eV/Angstrom Maximum stress component: 3.2309129787595494e-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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.56950665 0.21799388 0.35221614] [0.43049335 0.71799388 0.14778386] [0.43049335 0.78200612 0.64778386] [0.56950665 0.28200612 0.85221614] [0.31059577 0.32423256 0.68188576] [0.68940423 0.82423256 0.81811424] [0.68940423 0.67576744 0.31811424] [0.31059577 0.17576744 0.18188576] [0.55272494 0.32769335 0.56036929] [0.44727506 0.82769335 0.93963071] [0.44727506 0.67230665 0.43963071] [0.55272494 0.17230665 0.06036929] [0.79072981 0.37787339 0.86882607] [0.20927019 0.87787339 0.63117393] [0.20927019 0.62212661 0.13117393] [0.79072981 0.12212661 0.36882607] [0.22628027 0.18530329 0.72003072] [0.77371973 0.68530329 0.77996928] [0.77371973 0.81469671 0.27996928] [0.22628027 0.31469671 0.22003072] [0.95699557 0.38004608 0.17854318] [0.04300443 0.88004608 0.32145682] [0.04300443 0.61995392 0.82145682] [0.95699557 0.11995392 0.67854318] [0.31680975 0.26753037 0.96138654] [0.68319025 0.76753037 0.53861346] [0.68319025 0.73246963 0.03861346] [0.31680975 0.23246963 0.46138654] [0.51270553 0.42690886 0.77889977] [0.48729447 0.92690886 0.72110023] [0.48729447 0.57309114 0.22110023] [0.51270553 0.07309114 0.27889977] [0.57518952 0.38424697 0.18141713] [0.42481048 0.88424697 0.31858287] [0.42481048 0.61575303 0.81858287] [0.57518952 0.11575303 0.68141713] [0.93027508 0.29487445 0.53193164] [0.06972492 0.79487445 0.96806836] [0.06972492 0.70512555 0.46806836] [0.93027508 0.20512555 0.03193164] [0.84222747 0.55831077 0.09377581] [0.15777253 0.05831077 0.40622419] [0.15777253 0.44168923 0.90622419] [0.84222747 0.94168923 0.59377581] [0.75402206 0.52076121 0.57028672] [0.24597794 0.02076121 0.92971328] [0.24597794 0.47923879 0.42971328] [0.75402206 0.97923879 0.07028672]] cellpar = Cell([[4.27389345614952, -7.038352992049533e-19, 1.1382285080565413], [-6.232497476583998e-18, 8.918808058638557, -2.7465072324706798e-17], [-1.8966566092786352, -1.5599207670376928e-17, 3.7868796993928147]]) forces = [[ 2.88891973e-09 9.63207570e-10 8.17634123e-09] [-2.88891973e-09 9.63207570e-10 -8.17634123e-09] [-2.88891973e-09 -9.63207570e-10 -8.17634123e-09] [ 2.88891973e-09 -9.63207570e-10 8.17634123e-09] [ 1.03421021e-09 1.33681604e-09 -8.06052236e-09] [-1.03421021e-09 1.33681604e-09 8.06052236e-09] [-1.03421021e-09 -1.33681604e-09 8.06052236e-09] [ 1.03421021e-09 -1.33681604e-09 -8.06052236e-09] [-1.90181221e-09 3.41777842e-10 -1.16786774e-09] [ 1.90181221e-09 3.41777842e-10 1.16786774e-09] [ 1.90181221e-09 -3.41777842e-10 1.16786774e-09] [-1.90181221e-09 -3.41777842e-10 -1.16786774e-09] [ 1.16882028e-09 -4.46118874e-09 1.87750390e-09] [-1.16882028e-09 -4.46118874e-09 -1.87750390e-09] [-1.16882028e-09 4.46118874e-09 -1.87750390e-09] [ 1.16882028e-09 4.46118874e-09 1.87750390e-09] [ 4.63118401e-10 2.46387636e-10 -3.77169475e-09] [-4.63118401e-10 2.46387636e-10 3.77169475e-09] [-4.63118401e-10 -2.46387636e-10 3.77169475e-09] [ 4.63118401e-10 -2.46387636e-10 -3.77169475e-09] [ 3.80951101e-09 1.51513839e-09 -4.38427244e-09] [-3.80951101e-09 1.51513839e-09 4.38427244e-09] [-3.80951101e-09 -1.51513839e-09 4.38427244e-09] [ 3.80951101e-09 -1.51513839e-09 -4.38427244e-09] [-1.36352676e-09 -6.99384704e-10 5.75097955e-09] [ 1.36352676e-09 -6.99384704e-10 -5.75097955e-09] [ 1.36352676e-09 6.99384704e-10 -5.75097955e-09] [-1.36352676e-09 6.99384704e-10 5.75097955e-09] [ 8.78329810e-11 2.11912329e-09 -3.28100383e-10] [-8.78329810e-11 2.11912329e-09 3.28100383e-10] [-8.78329810e-11 -2.11912329e-09 3.28100383e-10] [ 8.78329810e-11 -2.11912329e-09 -3.28100383e-10] [ 3.39810255e-09 -4.18765531e-09 -3.11320115e-10] [-3.39810255e-09 -4.18765531e-09 3.11320115e-10] [-3.39810255e-09 4.18765531e-09 3.11320115e-10] [ 3.39810255e-09 4.18765531e-09 -3.11320115e-10] [-1.24988789e-09 -1.14834815e-09 -3.49306363e-09] [ 1.24988789e-09 -1.14834815e-09 3.49306363e-09] [ 1.24988789e-09 1.14834815e-09 3.49306363e-09] [-1.24988789e-09 1.14834815e-09 -3.49306363e-09] [ 9.49836297e-09 -9.20648890e-09 -1.52587967e-09] [-9.49836297e-09 -9.20648890e-09 1.52587967e-09] [-9.49836297e-09 9.20648890e-09 1.52587967e-09] [ 9.49836297e-09 9.20648890e-09 -1.52587967e-09] [ 4.42226156e-09 -9.25042868e-09 -4.76161791e-09] [-4.42226156e-09 -9.25042868e-09 4.76161791e-09] [-4.42226156e-09 9.25042868e-09 4.76161791e-09] [ 4.42226156e-09 9.25042868e-09 -4.76161791e-09]] stress = [ 2.32434976e-10 3.23091298e-10 7.09937557e-11 -2.85582670e-28 -1.16854154e-10 -6.86870282e-28] energy per atom = -31.352321516826688 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.35112082 0.27423446 0.05667009] [0.4980415 0.38226608 0.75255931] [0.92395984 0.3700638 0.34753281] [0.52657362 0.34883039 0.97261829] [0.72127589 0.38840228 0.4690223 ] [0.36510746 0.4681005 0.04429765] [0.46747352 0.40344336 0.53271744] [0.059134 0.39123386 0.1512264 ] [0.54557481 0.3660272 0.10929987] [0.43337807 0.39683084 0.38724961] [0.6696377 0.41349573 0.95301769] [0.30422404 0.34491075 0.54660016]] spacegroup = 14 cell = [[8.1118, 0, 0], [0, 13.3825, 0], [-11.07985167906, 0, 6.5470215312024]] ========================================= Step Time Energy fmax BFGS: 0 17:31:59 -168.934323 105.285437 BFGS: 1 17:32:00 -193.228457 39.121045 BFGS: 2 17:32:00 -218.267343 36.236176 BFGS: 3 17:32:00 -240.653145 30.957221 BFGS: 4 17:32:01 -255.028895 28.909177 BFGS: 5 17:32:01 -269.092528 26.057928 BFGS: 6 17:32:02 -282.238395 22.700560 BFGS: 7 17:32:04 -292.920917 18.813208 BFGS: 8 17:32:05 -300.400613 15.698557 BFGS: 9 17:32:05 -307.365222 13.263445 BFGS: 10 17:32:06 -313.452786 11.326959 BFGS: 11 17:32:08 -317.720580 10.607858 BFGS: 12 17:32:08 -321.621627 9.866885 BFGS: 13 17:32:09 -325.255125 8.724236 BFGS: 14 17:32:11 -328.081978 5.885444 BFGS: 15 17:32:12 -329.373344 6.235151 BFGS: 16 17:32:13 -330.840180 4.718063 BFGS: 17 17:32:13 -332.066325 4.764934 BFGS: 18 17:32:14 -333.177947 4.783943 BFGS: 19 17:32:15 -334.251605 4.780859 BFGS: 20 17:32:16 -335.269105 4.758312 BFGS: 21 17:32:17 -336.250391 4.741070 BFGS: 22 17:32:18 -337.202991 4.832370 BFGS: 23 17:32:19 -338.137987 4.924320 BFGS: 24 17:32:20 -339.061843 5.014721 BFGS: 25 17:32:21 -339.979685 5.108961 BFGS: 26 17:32:22 -340.892828 5.204310 BFGS: 27 17:32:22 -341.802340 5.305081 BFGS: 28 17:32:23 -342.707086 5.404400 BFGS: 29 17:32:23 -343.606452 5.504998 BFGS: 30 17:32:24 -344.497870 5.604355 BFGS: 31 17:32:25 -345.378355 5.754418 BFGS: 32 17:32:26 -346.246394 5.894054 BFGS: 33 17:32:26 -347.098807 6.029409 BFGS: 34 17:32:27 -347.935625 6.152123 BFGS: 35 17:32:27 -348.757217 6.267669 BFGS: 36 17:32:28 -349.567147 6.385423 BFGS: 37 17:32:28 -350.368469 6.487101 BFGS: 38 17:32:29 -351.165193 6.589364 BFGS: 39 17:32:29 -351.959978 6.682179 BFGS: 40 17:32:30 -352.755795 6.982474 BFGS: 41 17:32:31 -353.553496 7.319423 BFGS: 42 17:32:31 -354.353912 7.678552 BFGS: 43 17:32:32 -355.155059 8.051182 BFGS: 44 17:32:33 -355.957405 8.446047 BFGS: 45 17:32:33 -356.759545 8.862602 BFGS: 46 17:32:34 -357.561508 9.305668 BFGS: 47 17:32:35 -358.362675 9.772205 BFGS: 48 17:32:36 -359.163350 10.262690 BFGS: 49 17:32:37 -359.963165 10.776599 BFGS: 50 17:32:38 -360.762092 11.312859 BFGS: 51 17:32:39 -361.560982 11.872204 BFGS: 52 17:32:40 -362.360486 12.451242 BFGS: 53 17:32:41 -363.160694 13.052321 BFGS: 54 17:32:42 -363.962489 13.677372 BFGS: 55 17:32:43 -364.765603 14.324089 BFGS: 56 17:32:45 -365.570523 14.995010 BFGS: 57 17:32:46 -366.376320 15.692288 BFGS: 58 17:32:47 -367.183188 16.416105 BFGS: 59 17:32:48 -367.996227 17.146264 BFGS: 60 17:32:50 -368.841703 17.768142 BFGS: 61 17:32:51 -369.748217 18.356231 BFGS: 62 17:32:52 -370.779708 18.653335 BFGS: 63 17:32:53 -371.816214 19.091704 BFGS: 64 17:32:54 -373.007421 19.419210 BFGS: 65 17:32:56 -374.349369 19.673172 BFGS: 66 17:32:58 -375.860199 19.992549 BFGS: 67 17:32:59 -377.578546 20.174030 BFGS: 68 17:33:01 -378.873211 20.982997 BFGS: 69 17:33:02 -380.529080 21.885288 BFGS: 70 17:33:04 -381.565939 23.321261 BFGS: 71 17:33:05 -383.555538 23.227042 BFGS: 72 17:33:07 -385.993587 22.737115 BFGS: 73 17:33:08 -388.785796 22.013311 BFGS: 74 17:33:09 -391.920535 21.218599 BFGS: 75 17:33:10 -395.469690 20.322011 BFGS: 76 17:33:11 -399.507544 19.374449 BFGS: 77 17:33:12 -404.091312 18.398140 BFGS: 78 17:33:13 -409.412007 17.366419 BFGS: 79 17:33:14 -415.832262 16.185292 BFGS: 80 17:33:15 -423.560008 14.891587 BFGS: 81 17:33:17 -429.425518 14.372925 BFGS: 82 17:33:19 -434.789709 16.207910 BFGS: 83 17:33:20 -439.936897 22.085703 BFGS: 84 17:33:21 -445.144212 29.190250 BFGS: 85 17:33:21 -450.162457 36.955601 BFGS: 86 17:33:22 -455.107878 45.427842 BFGS: 87 17:33:22 -459.462172 52.820021 BFGS: 88 17:33:23 -463.764326 60.371038 BFGS: 89 17:33:24 -467.093960 64.684492 BFGS: 90 17:33:24 -470.710593 69.781542 BFGS: 91 17:33:25 -473.911437 72.778967 BFGS: 92 17:33:26 -477.193650 75.201434 BFGS: 93 17:33:26 -480.365437 76.554536 BFGS: 94 17:33:27 -483.293449 77.440841 BFGS: 95 17:33:27 -485.978762 78.295909 BFGS: 96 17:33:27 -488.486306 79.243512 BFGS: 97 17:33:28 -490.877189 80.209416 BFGS: 98 17:33:29 -493.181640 81.110968 BFGS: 99 17:33:30 -495.424029 81.824500 BFGS: 100 17:33:31 -497.591479 82.315757 BFGS: 101 17:33:32 -499.697735 82.473581 BFGS: 102 17:33:32 -501.703350 82.569278 BFGS: 103 17:33:33 -503.703104 81.951185 BFGS: 104 17:33:34 -505.552082 81.940481 BFGS: 105 17:33:35 -507.391980 81.231944 BFGS: 106 17:33:36 -509.131223 80.825799 BFGS: 107 17:33:38 -510.825353 80.316428 BFGS: 108 17:33:39 -512.467879 79.929370 BFGS: 109 17:33:41 -514.079548 79.509744 BFGS: 110 17:33:42 -515.663057 79.140125 BFGS: 111 17:33:43 -517.228933 78.714824 BFGS: 112 17:33:44 -518.772968 78.311220 BFGS: 113 17:33:45 -520.297676 77.856374 BFGS: 114 17:33:46 -521.802514 77.386113 BFGS: 115 17:33:47 -523.290952 76.982583 BFGS: 116 17:33:48 -524.760382 76.531370 BFGS: 117 17:33:48 -526.225768 76.098406 BFGS: 118 17:33:49 -527.668603 75.632610 BFGS: 119 17:33:50 -529.123079 75.174869 BFGS: 120 17:33:51 -530.560259 74.710309 BFGS: 121 17:33:51 -532.008541 74.213459 BFGS: 122 17:33:52 -533.448239 73.737689 BFGS: 123 17:33:53 -534.893940 73.212010 BFGS: 124 17:33:53 -536.334079 72.724990 BFGS: 125 17:33:54 -537.782699 72.109636 BFGS: 126 17:33:55 -539.221438 71.627484 BFGS: 127 17:33:56 -540.675085 70.923718 BFGS: 128 17:33:57 -542.119256 70.488487 BFGS: 129 17:33:58 -543.573471 69.841531 BFGS: 130 17:33:59 -545.027220 69.322996 BFGS: 131 17:33:59 -546.477507 68.744001 BFGS: 132 17:34:01 -547.939820 68.151935 BFGS: 133 17:34:04 -549.393047 67.584509 BFGS: 134 17:34:06 -550.859390 66.970749 BFGS: 135 17:34:09 -552.319279 66.389376 BFGS: 136 17:34:11 -553.790745 65.792536 BFGS: 137 17:34:12 -555.260133 65.174678 BFGS: 138 17:34:12 -556.738578 64.621492 BFGS: 139 17:34:14 -558.214666 63.993281 BFGS: 140 17:34:16 -559.698780 63.435067 BFGS: 141 17:34:17 -561.185353 62.836487 BFGS: 142 17:34:19 -562.676669 62.276041 BFGS: 143 17:34:20 -564.173118 61.695114 BFGS: 144 17:34:21 -565.674424 61.127702 BFGS: 145 17:34:22 -567.185981 61.804126 BFGS: 146 17:34:23 -568.697953 62.743881 BFGS: 147 17:34:24 -570.229325 63.710437 BFGS: 148 17:34:25 -571.750088 64.684662 BFGS: 149 17:34:25 -573.308722 65.676365 BFGS: 150 17:34:26 -574.840008 66.693328 BFGS: 151 17:34:27 -576.421127 67.699642 BFGS: 152 17:34:27 -577.990372 68.759741 BFGS: 153 17:34:28 -579.592926 69.773035 BFGS: 154 17:34:29 -581.203294 70.878243 BFGS: 155 17:34:29 -582.833244 71.875600 BFGS: 156 17:34:30 -584.477185 73.005921 BFGS: 157 17:34:30 -586.119735 74.003302 BFGS: 158 17:34:31 -587.767671 75.079694 BFGS: 159 17:34:31 -589.416922 76.092702 BFGS: 160 17:34:32 -591.070781 77.125816 BFGS: 161 17:34:32 -592.724622 78.134034 BFGS: 162 17:34:33 -594.380473 79.140644 BFGS: 163 17:34:34 -596.033601 80.123382 BFGS: 164 17:34:35 -597.686301 81.096831 BFGS: 165 17:34:36 -599.331790 82.043188 BFGS: 166 17:34:37 -600.974715 82.976916 BFGS: 167 17:34:38 -602.605002 83.871128 BFGS: 168 17:34:38 -604.230355 84.767245 BFGS: 169 17:34:39 -605.840150 85.616056 BFGS: 170 17:34:39 -607.445433 86.468101 BFGS: 171 17:34:39 -609.034807 87.279965 BFGS: 172 17:34:40 -610.619836 88.078191 BFGS: 173 17:34:40 -612.187352 88.859802 BFGS: 174 17:34:41 -613.748718 89.586906 BFGS: 175 17:34:42 -615.286878 90.343093 BFGS: 176 17:34:43 -616.819858 90.958058 BFGS: 177 17:34:43 -618.318098 91.666528 BFGS: 178 17:34:43 -619.808380 92.170893 BFGS: 179 17:34:43 -621.268049 92.713207 BFGS: 180 17:34:43 -622.715166 93.142552 BFGS: 181 17:34:44 -624.149249 93.503908 BFGS: 182 17:34:44 -625.575565 93.846016 BFGS: 183 17:34:44 -627.001742 94.097891 BFGS: 184 17:34:45 -628.424669 94.346602 BFGS: 185 17:34:46 -629.850720 94.527423 BFGS: 186 17:34:46 -631.274839 94.679898 BFGS: 187 17:34:47 -632.701714 94.802015 BFGS: 188 17:34:47 -634.126372 94.866046 BFGS: 189 17:34:48 -635.553233 94.923579 BFGS: 190 17:34:49 -636.975818 94.906119 BFGS: 191 17:34:49 -638.400725 94.891860 BFGS: 192 17:34:50 -639.821520 94.814869 BFGS: 193 17:34:51 -641.242280 94.722135 BFGS: 194 17:34:52 -642.661633 94.598222 BFGS: 195 17:34:53 -644.080253 94.439307 BFGS: 196 17:34:54 -645.484493 94.277603 BFGS: 197 17:34:55 -646.878822 94.063412 BFGS: 198 17:34:56 -648.255300 93.879914 BFGS: 199 17:34:56 -649.627240 93.614140 BFGS: 200 17:34:57 -650.980153 93.422908 BFGS: 201 17:34:58 -652.329995 93.146732 BFGS: 202 17:34:58 -653.666070 92.906298 BFGS: 203 17:34:59 -654.999445 92.634109 BFGS: 204 17:35:00 -656.326157 92.360312 BFGS: 205 17:35:00 -657.650193 92.077349 BFGS: 206 17:35:02 -658.972808 91.784762 BFGS: 207 17:35:02 -660.295153 91.484555 BFGS: 208 17:35:03 -661.616760 91.175234 BFGS: 209 17:35:04 -662.939040 90.855608 BFGS: 210 17:35:06 -664.263106 90.532997 BFGS: 211 17:35:07 -665.586546 90.191896 BFGS: 212 17:35:07 -666.911695 89.856747 BFGS: 213 17:35:08 -668.236590 89.497721 BFGS: 214 17:35:09 -669.565610 89.156132 BFGS: 215 17:35:09 -670.893368 88.778310 BFGS: 216 17:35:10 -672.223743 88.418769 BFGS: 217 17:35:11 -673.555503 88.027962 BFGS: 218 17:35:12 -674.888779 87.656115 BFGS: 219 17:35:14 -676.223263 87.254633 BFGS: 220 17:35:16 -677.557597 86.870207 BFGS: 221 17:35:17 -678.892414 86.462391 BFGS: 222 17:35:18 -680.226934 86.074351 BFGS: 223 17:35:19 -681.561769 85.663306 BFGS: 224 17:35:20 -682.894570 85.272264 BFGS: 225 17:35:21 -684.228067 84.876932 BFGS: 226 17:35:21 -685.562202 84.483344 BFGS: 227 17:35:22 -686.895304 84.107051 BFGS: 228 17:35:22 -688.230536 83.718510 BFGS: 229 17:35:23 -689.564668 83.369738 BFGS: 230 17:35:23 -690.902177 82.996302 BFGS: 231 17:35:24 -692.240852 82.670310 BFGS: 232 17:35:25 -693.583232 82.316307 BFGS: 233 17:35:25 -694.929520 82.002787 BFGS: 234 17:35:26 -696.277842 81.673063 BFGS: 235 17:35:27 -697.633557 81.362518 BFGS: 236 17:35:27 -698.989767 81.045803 BFGS: 237 17:35:28 -700.355589 80.727990 BFGS: 238 17:35:29 -701.720375 80.417270 BFGS: 239 17:35:29 -703.096471 80.081635 BFGS: 240 17:35:30 -704.470912 79.759378 BFGS: 241 17:35:30 -705.855872 79.398715 BFGS: 242 17:35:31 -707.238254 79.052317 BFGS: 243 17:35:32 -708.635138 78.659961 BFGS: 244 17:35:32 -710.026577 78.275881 BFGS: 245 17:35:33 -711.433942 77.850237 BFGS: 246 17:35:34 -712.837663 77.411620 BFGS: 247 17:35:34 -714.252311 76.957685 BFGS: 248 17:35:35 -715.668574 76.453939 BFGS: 249 17:35:36 -717.089951 75.967069 BFGS: 250 17:35:36 -718.519300 75.398127 BFGS: 251 17:35:37 -719.950567 74.864337 BFGS: 252 17:35:38 -721.395174 74.237086 BFGS: 253 17:35:38 -722.837823 73.650233 BFGS: 254 17:35:39 -724.296715 72.969095 BFGS: 255 17:35:40 -725.754792 72.318840 BFGS: 256 17:35:40 -727.229186 71.591581 BFGS: 257 17:35:41 -728.706578 70.873992 BFGS: 258 17:35:42 -730.197464 70.102439 BFGS: 259 17:35:43 -731.696605 69.316433 BFGS: 260 17:35:43 -733.206588 68.498512 BFGS: 261 17:35:44 -734.729651 67.646566 BFGS: 262 17:35:45 -736.260883 66.771365 BFGS: 263 17:35:46 -737.813714 65.856154 BFGS: 264 17:35:47 -739.368359 64.919490 BFGS: 265 17:35:48 -740.949692 63.941366 BFGS: 266 17:35:49 -742.533267 62.933389 BFGS: 267 17:35:50 -744.147391 61.881459 BFGS: 268 17:35:51 -745.767548 60.792035 BFGS: 269 17:35:52 -747.411094 59.668761 BFGS: 270 17:35:53 -749.066920 58.496982 BFGS: 271 17:35:54 -750.743337 57.294838 BFGS: 272 17:35:56 -752.436107 56.044710 BFGS: 273 17:35:57 -754.145182 54.766396 BFGS: 274 17:35:58 -755.870591 53.448079 BFGS: 275 17:35:59 -757.608078 52.104238 BFGS: 276 17:36:00 -759.359724 50.736589 BFGS: 277 17:36:01 -761.120124 49.353530 BFGS: 278 17:36:02 -762.890844 47.960199 BFGS: 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17:40:54 -1274.043996 21.670920 BFGS: 663 17:40:55 -1274.917953 21.686795 BFGS: 664 17:40:56 -1275.789809 21.552932 BFGS: 665 17:40:56 -1276.716506 21.380150 BFGS: 666 17:40:57 -1277.709116 21.064036 BFGS: 667 17:40:58 -1278.714065 20.783654 BFGS: 668 17:40:58 -1279.716995 20.447300 BFGS: 669 17:40:59 -1280.759711 20.161874 BFGS: 670 17:41:00 -1281.841841 19.854256 BFGS: 671 17:41:00 -1282.960822 19.581073 BFGS: 672 17:41:01 -1284.075755 19.335040 BFGS: 673 17:41:02 -1285.193339 19.101967 BFGS: 674 17:41:02 -1286.311069 18.889480 BFGS: 675 17:41:03 -1287.431150 18.681261 BFGS: 676 17:41:04 -1288.554410 18.465268 BFGS: 677 17:41:04 -1289.679446 18.250472 BFGS: 678 17:41:05 -1290.807375 18.027444 BFGS: 679 17:41:06 -1291.937160 17.796461 BFGS: 680 17:41:07 -1293.067766 17.542649 BFGS: 681 17:41:07 -1294.197872 17.264559 BFGS: 682 17:41:08 -1295.324906 17.574935 BFGS: 683 17:41:08 -1296.450553 17.964060 BFGS: 684 17:41:09 -1297.573073 18.364856 BFGS: 685 17:41:10 -1298.699554 18.761345 BFGS: 686 17:41:10 -1299.831373 19.169604 BFGS: 687 17:41:11 -1300.982831 19.570323 BFGS: 688 17:41:12 -1302.150641 19.960640 BFGS: 689 17:41:13 -1303.233090 20.288276 BFGS: 690 17:41:14 -1304.260722 20.568819 BFGS: 691 17:41:15 -1305.261921 20.794171 BFGS: 692 17:41:16 -1306.249265 20.987176 BFGS: 693 17:41:16 -1307.235060 21.148754 BFGS: 694 17:41:17 -1308.224559 21.287550 BFGS: 695 17:41:17 -1309.222824 21.407118 BFGS: 696 17:41:17 -1310.230147 21.510872 BFGS: 697 17:41:17 -1311.251520 21.602826 BFGS: 698 17:41:18 -1312.286786 21.682009 BFGS: 699 17:41:19 -1313.335998 21.752930 BFGS: 700 17:41:19 -1314.398600 21.814054 BFGS: 701 17:41:20 -1315.477566 21.864880 BFGS: 702 17:41:22 -1316.569525 21.907580 BFGS: 703 17:41:24 -1317.678410 21.953897 BFGS: 704 17:41:26 -1318.803061 21.975955 BFGS: 705 17:41:27 -1319.943610 22.001272 BFGS: 706 17:41:28 -1321.099617 22.007663 BFGS: 707 17:41:30 -1322.270382 22.017360 BFGS: 708 17:41:32 -1323.459019 21.997192 BFGS: 709 17:41:34 -1324.664325 21.984471 BFGS: 710 17:41:35 -1325.886345 21.933966 BFGS: 711 17:41:36 -1327.105878 21.897900 BFGS: 712 17:41:37 -1328.302144 21.812873 BFGS: 713 17:41:37 -1329.485187 21.767213 BFGS: 714 17:41:38 -1330.648136 21.639412 BFGS: 715 17:41:39 -1331.804563 21.577983 BFGS: 716 17:41:39 -1332.938197 21.413443 BFGS: 717 17:41:40 -1334.074214 21.346023 BFGS: 718 17:41:41 -1335.182838 21.133820 BFGS: 719 17:41:41 -1336.302068 21.064323 BFGS: 720 17:41:42 -1337.388923 20.809696 BFGS: 721 17:41:43 -1338.492373 20.733457 BFGS: 722 17:41:43 -1339.562065 20.453020 BFGS: 723 17:41:44 -1340.648847 20.348140 BFGS: 724 17:41:45 -1341.703988 20.553754 BFGS: 725 17:41:46 -1342.772044 20.810485 BFGS: 726 17:41:46 -1343.815385 21.068818 BFGS: 727 17:41:47 -1344.863917 21.326162 BFGS: 728 17:41:48 -1345.894088 21.580045 BFGS: 729 17:41:49 -1346.924236 21.834731 BFGS: 730 17:41:49 -1347.937018 22.085045 BFGS: 731 17:41:51 -1348.948278 22.340284 BFGS: 732 17:41:52 -1349.945267 22.589347 BFGS: 733 17:41:53 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17:42:20 -1371.414110 26.729878 BFGS: 758 17:42:22 -1372.125740 26.657192 BFGS: 759 17:42:24 -1372.836907 26.680800 BFGS: 760 17:42:26 -1373.533516 26.573810 BFGS: 761 17:42:26 -1374.230759 26.543530 BFGS: 762 17:42:27 -1374.914258 26.395861 BFGS: 763 17:42:28 -1375.599657 26.305275 BFGS: 764 17:42:30 -1376.273350 26.115833 BFGS: 765 17:42:32 -1376.947951 25.964817 BFGS: 766 17:42:34 -1377.614302 25.727421 BFGS: 767 17:42:36 -1378.281761 25.513162 BFGS: 768 17:42:38 -1378.941278 25.223471 BFGS: 769 17:42:40 -1379.602985 24.939919 BFGS: 770 17:42:41 -1380.257735 24.591859 BFGS: 771 17:42:43 -1380.916033 24.237553 BFGS: 772 17:42:44 -1381.566427 23.824033 BFGS: 773 17:42:45 -1382.220575 23.399223 BFGS: 774 17:42:47 -1382.867088 22.918624 BFGS: 775 17:42:48 -1383.518317 22.419138 BFGS: 776 17:42:49 -1384.160590 21.861799 BFGS: 777 17:42:51 -1384.807434 21.296551 BFGS: 778 17:42:52 -1385.444873 20.659726 BFGS: 779 17:42:52 -1386.088454 20.007045 BFGS: 780 17:42:53 -1386.720521 19.290314 BFGS: 781 17:42:53 -1387.360948 18.555064 BFGS: 782 17:42:53 -1387.989012 18.464529 BFGS: 783 17:42:53 -1388.625617 18.381554 BFGS: 784 17:42:53 -1389.249595 18.329298 BFGS: 785 17:42:53 -1389.884009 18.162918 BFGS: 786 17:42:54 -1390.506825 18.020720 BFGS: 787 17:42:54 -1391.143318 17.736879 BFGS: 788 17:42:54 -1391.765764 17.473087 BFGS: 789 17:42:54 -1392.410641 17.029606 BFGS: 790 17:42:54 -1393.038152 16.602182 BFGS: 791 17:42:54 -1393.706294 15.928628 BFGS: 792 17:42:54 -1394.346942 15.262030 BFGS: 793 17:42:55 -1395.074770 14.220644 BFGS: 794 17:42:56 -1395.732264 13.193237 BFGS: 795 17:42:56 -1396.596202 12.329686 BFGS: 796 17:42:58 -1397.267259 12.341518 BFGS: 797 17:43:01 -1397.845013 12.096465 BFGS: 798 17:43:02 -1398.408336 11.631865 BFGS: 799 17:43:03 -1399.041197 11.210637 BFGS: 800 17:43:04 -1399.712075 10.612294 BFGS: 801 17:43:04 -1400.464878 9.940515 BFGS: 802 17:43:04 -1401.302410 9.026770 BFGS: 803 17:43:05 -1401.835850 8.408562 BFGS: 804 17:43:05 -1402.201654 7.993738 BFGS: 805 17:43:06 -1402.502454 7.666898 BFGS: 806 17:43:06 -1402.773361 7.531363 BFGS: 807 17:43:07 -1403.026217 7.451481 BFGS: 808 17:43:08 -1403.267509 7.379959 BFGS: 809 17:43:08 -1403.499869 7.444493 BFGS: 810 17:43:09 -1403.725102 7.570540 BFGS: 811 17:43:10 -1403.944138 7.698936 BFGS: 812 17:43:10 -1404.157391 7.825133 BFGS: 813 17:43:11 -1404.365556 7.948831 BFGS: 814 17:43:12 -1404.569192 8.072838 BFGS: 815 17:43:13 -1404.768303 8.195109 BFGS: 816 17:43:13 -1404.963370 8.314566 BFGS: 817 17:43:14 -1405.154481 8.434335 BFGS: 818 17:43:15 -1405.341894 8.551774 BFGS: 819 17:43:16 -1405.525945 8.670412 BFGS: 820 17:43:16 -1405.706788 8.783968 BFGS: 821 17:43:17 -1405.884458 8.903199 BFGS: 822 17:43:18 -1406.059664 9.017777 BFGS: 823 17:43:18 -1406.232372 9.137924 BFGS: 824 17:43:19 -1406.402733 9.255495 BFGS: 825 17:43:20 -1406.570909 9.377399 BFGS: 826 17:43:21 -1406.737061 9.496139 BFGS: 827 17:43:21 -1406.901625 9.615493 BFGS: 828 17:43:22 -1407.064347 9.735361 BFGS: 829 17:43:23 -1407.225550 9.859602 BFGS: 830 17:43:23 -1407.385320 9.981984 BFGS: 831 17:43:24 -1407.543733 10.106760 BFGS: 832 17:43:25 -1407.700828 10.231546 BFGS: 833 17:43:25 -1407.856869 10.359578 BFGS: 834 17:43:26 -1408.011839 10.486737 BFGS: 835 17:43:27 -1408.165633 10.618534 BFGS: 836 17:43:27 -1408.318623 10.747957 BFGS: 837 17:43:28 -1408.470554 10.879951 BFGS: 838 17:43:29 -1408.621796 11.012236 BFGS: 839 17:43:30 -1408.771653 11.149607 BFGS: 840 17:43:30 -1408.921000 11.284120 BFGS: 841 17:43:31 -1409.069634 11.423871 BFGS: 842 17:43:32 -1409.217315 11.559476 BFGS: 843 17:43:32 -1409.364692 11.699576 BFGS: 844 17:43:33 -1409.511116 11.837776 BFGS: 845 17:43:34 -1409.657065 11.979172 BFGS: 846 17:43:34 -1409.802367 12.118177 BFGS: 847 17:43:35 -1409.947136 12.259644 BFGS: 848 17:43:36 -1410.091371 12.401382 BFGS: 849 17:43:37 -1410.235219 12.543746 BFGS: 850 17:43:37 -1410.378478 12.685493 BFGS: 851 17:43:38 -1410.521569 12.827573 BFGS: 852 17:43:39 -1410.664055 12.968576 BFGS: 853 17:43:39 -1410.806341 13.109402 BFGS: 854 17:43:40 -1410.948224 13.249132 BFGS: 855 17:43:41 -1411.089864 13.387962 BFGS: 856 17:43:41 -1411.231519 13.525529 BFGS: 857 17:43:42 -1411.372912 13.662684 BFGS: 858 17:43:43 -1411.514185 13.798949 BFGS: 859 17:43:43 -1411.655884 13.932649 BFGS: 860 17:43:44 -1411.797623 14.066846 BFGS: 861 17:43:45 -1411.939733 14.197031 BFGS: 862 17:43:46 -1412.082258 14.324182 BFGS: 863 17:43:46 -1412.224890 14.448236 BFGS: 864 17:43:47 -1412.368056 14.570354 BFGS: 865 17:43:48 -1412.511806 14.688082 BFGS: 866 17:43:48 -1412.656266 14.803772 BFGS: 867 17:43:49 -1412.801255 14.916348 BFGS: 868 17:43:50 -1412.947342 15.026148 BFGS: 869 17:43:50 -1413.094657 15.130545 BFGS: 870 17:43:51 -1413.243095 15.231533 BFGS: 871 17:43:51 -1413.392932 15.324960 BFGS: 872 17:43:52 -1413.543993 15.417073 BFGS: 873 17:43:53 -1413.696665 15.503235 BFGS: 874 17:43:53 -1413.850952 15.585877 BFGS: 875 17:43:54 -1414.007256 15.663904 BFGS: 876 17:43:54 -1414.165393 15.735163 BFGS: 877 17:43:55 -1414.326336 15.804853 BFGS: 878 17:43:55 -1414.488553 15.865500 BFGS: 879 17:43:56 -1414.654241 15.925011 BFGS: 880 17:43:56 -1414.821572 15.971245 BFGS: 881 17:43:57 -1414.994050 16.020768 BFGS: 882 17:43:57 -1415.167347 16.053393 BFGS: 883 17:43:58 -1415.346934 16.095241 BFGS: 884 17:43:59 -1415.527235 16.111853 BFGS: 885 17:44:00 -1415.716331 16.143506 BFGS: 886 17:44:00 -1415.905857 16.146587 BFGS: 887 17:44:01 -1416.105122 16.165251 BFGS: 888 17:44:02 -1416.306045 16.157397 BFGS: 889 17:44:03 -1416.515800 16.163526 BFGS: 890 17:44:03 -1416.726119 16.144105 BFGS: 891 17:44:04 -1416.938902 16.138990 BFGS: 892 17:44:05 -1417.152919 16.111292 BFGS: 893 17:44:06 -1417.370012 16.095535 BFGS: 894 17:44:06 -1417.589339 16.061987 BFGS: 895 17:44:07 -1417.812684 16.038877 BFGS: 896 17:44:08 -1418.038807 16.002164 BFGS: 897 17:44:09 -1418.269759 15.974705 BFGS: 898 17:44:09 -1418.504115 15.937457 BFGS: 899 17:44:10 -1418.743802 15.908554 BFGS: 900 17:44:10 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17:44:25 -1425.702224 10.040213 BFGS: 925 17:44:26 -1425.978351 9.555288 BFGS: 926 17:44:26 -1426.260276 9.080478 BFGS: 927 17:44:27 -1426.544319 8.628914 BFGS: 928 17:44:28 -1426.828181 8.195170 BFGS: 929 17:44:28 -1427.108690 8.021077 BFGS: 930 17:44:29 -1427.377216 8.531345 BFGS: 931 17:44:30 -1427.550602 8.467712 BFGS: 932 17:44:30 -1427.723005 8.165550 BFGS: 933 17:44:31 -1427.877842 7.862907 BFGS: 934 17:44:32 -1428.028674 7.539836 BFGS: 935 17:44:33 -1428.181140 7.473615 BFGS: 936 17:44:33 -1428.339137 7.506739 BFGS: 937 17:44:34 -1428.507428 7.537800 BFGS: 938 17:44:35 -1428.690966 7.559648 BFGS: 939 17:44:35 -1428.897945 7.570320 BFGS: 940 17:44:36 -1429.141021 7.563421 BFGS: 941 17:44:37 -1429.373441 7.538762 BFGS: 942 17:44:37 -1429.572495 7.500404 BFGS: 943 17:44:38 -1429.760515 7.471529 BFGS: 944 17:44:39 -1429.947039 7.428726 BFGS: 945 17:44:40 -1430.136341 7.353154 BFGS: 946 17:44:40 -1430.329948 7.300563 BFGS: 947 17:44:41 -1430.529168 7.248943 BFGS: 948 17:44:41 -1430.734413 7.198873 BFGS: 949 17:44:42 -1430.945621 7.149904 BFGS: 950 17:44:42 -1431.162320 7.102198 BFGS: 951 17:44:43 -1431.384369 7.058006 BFGS: 952 17:44:44 -1431.611096 7.012252 BFGS: 953 17:44:44 -1431.843184 6.968302 BFGS: 954 17:44:45 -1432.079140 6.923480 BFGS: 955 17:44:46 -1432.318385 6.876149 BFGS: 956 17:44:47 -1432.561798 6.821771 BFGS: 957 17:44:47 -1432.808969 6.757629 BFGS: 958 17:44:48 -1433.062299 6.667925 BFGS: 959 17:44:49 -1433.287209 6.546239 BFGS: 960 17:44:49 -1433.432186 6.487908 BFGS: 961 17:44:50 -1433.581977 6.479602 BFGS: 962 17:44:51 -1433.708611 6.485674 BFGS: 963 17:44:52 -1433.822268 6.506712 BFGS: 964 17:44:52 -1433.927385 6.529186 BFGS: 965 17:44:53 -1434.025151 6.557857 BFGS: 966 17:44:54 -1434.118893 6.585749 BFGS: 967 17:44:54 -1434.213748 6.609439 BFGS: 968 17:44:55 -1434.324966 6.600880 BFGS: 969 17:44:56 -1434.432594 6.491402 BFGS: 970 17:44:57 -1434.572902 6.932875 BFGS: 971 17:44:57 -1434.667365 7.269303 BFGS: 972 17:44:58 -1434.742762 7.470309 BFGS: 973 17:44:59 -1434.806782 7.543635 BFGS: 974 17:44:59 -1434.857639 7.621716 BFGS: 975 17:45:00 -1434.895794 7.642807 BFGS: 976 17:45:01 -1434.929073 7.722838 BFGS: 977 17:45:02 -1434.965540 7.770362 BFGS: 978 17:45:02 -1435.011448 7.905935 BFGS: 979 17:45:03 -1435.071038 8.006602 BFGS: 980 17:45:04 -1435.137793 8.207018 BFGS: 981 17:45:05 -1435.193283 8.283069 BFGS: 982 17:45:05 -1435.250810 8.409825 BFGS: 983 17:45:06 -1435.305542 8.404882 BFGS: 984 17:45:07 -1435.340444 8.345350 BFGS: 985 17:45:07 -1435.370482 8.263368 BFGS: 986 17:45:08 -1435.398679 8.149150 BFGS: 987 17:45:09 -1435.426474 8.043159 BFGS: 988 17:45:09 -1435.455550 7.910094 BFGS: 989 17:45:10 -1435.487412 7.787145 BFGS: 990 17:45:11 -1435.525567 7.637331 BFGS: 991 17:45:11 -1435.574196 7.516475 BFGS: 992 17:45:12 -1435.616315 7.466073 BFGS: 993 17:45:13 -1435.667040 7.577577 BFGS: 994 17:45:13 -1435.712137 7.685670 BFGS: 995 17:45:14 -1435.766464 7.882919 BFGS: 996 17:45:15 -1435.854095 8.040112 BFGS: 997 17:45:16 -1436.006378 8.242628 BFGS: 998 17:45:17 -1436.143421 8.112036 BFGS: 999 17:45:18 -1436.251978 7.940912 BFGS: 1000 17:45:19 -1436.351624 7.708312 BFGS: 1001 17:45:20 -1436.446442 7.452474 BFGS: 1002 17:45:20 -1436.536338 7.170760 BFGS: 1003 17:45:21 -1436.620877 6.873989 BFGS: 1004 17:45:22 -1436.700043 6.555230 BFGS: 1005 17:45:23 -1436.772499 6.225740 BFGS: 1006 17:45:24 -1436.838250 5.882182 BFGS: 1007 17:45:24 -1436.896459 5.530629 BFGS: 1008 17:45:25 -1436.947123 5.163457 BFGS: 1009 17:45:26 -1436.989374 4.795411 BFGS: 1010 17:45:27 -1437.023472 4.417095 BFGS: 1011 17:45:27 -1437.050055 4.028516 BFGS: 1012 17:45:28 -1437.070886 3.657965 BFGS: 1013 17:45:29 -1437.087425 3.600390 BFGS: 1014 17:45:30 -1437.118262 3.564205 BFGS: 1015 17:45:30 -1437.141163 3.543273 BFGS: 1016 17:45:31 -1437.162632 3.824531 BFGS: 1017 17:45:32 -1437.188304 4.112239 BFGS: 1018 17:45:32 -1437.228545 4.341435 BFGS: 1019 17:45:33 -1437.292906 4.462345 BFGS: 1020 17:45:34 -1437.391560 4.381891 BFGS: 1021 17:45:35 -1437.530139 3.900860 BFGS: 1022 17:45:35 -1437.652199 3.700372 BFGS: 1023 17:45:36 -1437.740975 3.926415 BFGS: 1024 17:45:37 -1437.829905 3.886308 BFGS: 1025 17:45:38 -1437.891360 3.580743 BFGS: 1026 17:45:39 -1437.929764 3.226168 BFGS: 1027 17:45:39 -1437.962395 2.862076 BFGS: 1028 17:45:40 -1437.991489 2.459581 BFGS: 1029 17:45:41 -1438.021152 2.413111 BFGS: 1030 17:45:41 -1438.055643 2.651955 BFGS: 1031 17:45:43 -1438.088179 2.721485 BFGS: 1032 17:45:43 -1438.128964 2.621842 BFGS: 1033 17:45:44 -1438.150763 2.431099 BFGS: 1034 17:45:44 -1438.169946 2.188063 BFGS: 1035 17:45:45 -1438.181402 2.019408 BFGS: 1036 17:45:45 -1438.194971 1.896116 BFGS: 1037 17:45:46 -1438.207448 1.999234 BFGS: 1038 17:45:47 -1438.219338 2.017520 BFGS: 1039 17:45:48 -1438.232468 2.065864 BFGS: 1040 17:45:48 -1438.252855 2.055538 BFGS: 1041 17:45:49 -1438.282819 2.187543 BFGS: 1042 17:45:51 -1438.308725 2.268656 BFGS: 1043 17:45:52 -1438.333860 2.392505 BFGS: 1044 17:45:53 -1438.358555 2.520802 BFGS: 1045 17:45:53 -1438.381236 2.681878 BFGS: 1046 17:45:54 -1438.399925 2.872125 BFGS: 1047 17:45:54 -1438.410459 3.074599 BFGS: 1048 17:45:55 -1438.414706 3.127897 BFGS: 1049 17:45:56 -1438.422015 3.195406 BFGS: 1050 17:45:56 -1438.426523 3.191040 BFGS: 1051 17:45:57 -1438.435449 3.161056 BFGS: 1052 17:45:58 -1438.449204 3.100784 BFGS: 1053 17:45:58 -1438.475724 3.087112 BFGS: 1054 17:45:59 -1438.508365 3.320850 BFGS: 1055 17:46:00 -1438.545546 3.488558 BFGS: 1056 17:46:00 -1438.589244 3.625739 BFGS: 1057 17:46:01 -1438.639226 3.743589 BFGS: 1058 17:46:02 -1438.695558 3.847910 BFGS: 1059 17:46:02 -1438.756736 3.939516 BFGS: 1060 17:46:03 -1438.822738 4.030473 BFGS: 1061 17:46:04 -1438.892304 4.118502 BFGS: 1062 17:46:04 -1438.966067 4.206768 BFGS: 1063 17:46:05 -1439.042395 4.298752 BFGS: 1064 17:46:06 -1439.120664 4.487487 BFGS: 1065 17:46:07 -1439.210699 4.749961 BFGS: 1066 17:46:07 -1439.314525 5.033151 BFGS: 1067 17:46:08 -1439.440868 5.344975 BFGS: 1068 17:46:08 -1439.594318 5.689884 BFGS: 1069 17:46:09 -1439.782342 6.062428 BFGS: 1070 17:46:10 -1440.020237 6.483446 BFGS: 1071 17:46:10 -1440.319482 6.934837 BFGS: 1072 17:46:11 -1440.701298 7.425713 BFGS: 1073 17:46:11 -1441.183932 7.932043 BFGS: 1074 17:46:12 -1441.789812 8.459539 BFGS: 1075 17:46:13 -1442.542090 8.981878 BFGS: 1076 17:46:13 -1443.466116 9.507564 BFGS: 1077 17:46:14 -1444.585331 10.012903 BFGS: 1078 17:46:14 -1445.920999 10.519607 BFGS: 1079 17:46:15 -1447.492671 11.003778 BFGS: 1080 17:46:15 -1449.318277 11.496303 BFGS: 1081 17:46:16 -1451.387395 11.946531 BFGS: 1082 17:46:17 -1453.705753 12.400742 BFGS: 1083 17:46:17 -1456.239834 12.769160 BFGS: 1084 17:46:18 -1458.981099 13.154495 BFGS: 1085 17:46:18 -1461.878181 13.319630 BFGS: 1086 17:46:19 -1464.785157 13.344520 BFGS: 1087 17:46:20 -1467.452343 13.209074 BFGS: 1088 17:46:21 -1469.889004 12.652810 BFGS: 1089 17:46:22 -1471.638069 12.389434 BFGS: 1090 17:46:22 -1472.730234 12.442866 BFGS: 1091 17:46:23 -1473.743236 12.799483 BFGS: 1092 17:46:24 -1474.443271 12.776466 BFGS: 1093 17:46:24 -1475.111487 13.139443 BFGS: 1094 17:46:25 -1475.681258 12.913654 BFGS: 1095 17:46:25 -1476.170489 13.191594 BFGS: 1096 17:46:26 -1476.619427 13.170595 BFGS: 1097 17:46:27 -1477.126893 13.092926 BFGS: 1098 17:46:27 -1477.614177 13.184559 BFGS: 1099 17:46:28 -1478.250199 13.152587 BFGS: 1100 17:46:29 -1478.913351 13.102021 BFGS: 1101 17:46:30 -1479.656875 13.114647 BFGS: 1102 17:46:33 -1480.212347 12.985276 BFGS: 1103 17:46:35 -1480.516484 13.190635 BFGS: 1104 17:46:37 -1480.717396 13.154989 BFGS: 1105 17:46:38 -1480.892128 13.227097 BFGS: 1106 17:46:39 -1481.049110 13.178341 BFGS: 1107 17:46:41 -1481.196156 13.183213 BFGS: 1108 17:46:42 -1481.338229 13.062670 BFGS: 1109 17:46:42 -1481.473694 13.026003 BFGS: 1110 17:46:43 -1481.605133 12.850938 BFGS: 1111 17:46:45 -1481.731395 12.766051 BFGS: 1112 17:46:46 -1481.851986 12.546655 BFGS: 1113 17:46:47 -1481.967040 12.423841 BFGS: 1114 17:46:48 -1482.074363 12.163024 BFGS: 1115 17:46:50 -1482.175220 12.011137 BFGS: 1116 17:46:51 -1482.265848 11.714385 BFGS: 1117 17:46:52 -1482.348327 11.541559 BFGS: 1118 17:46:53 -1482.419403 11.220373 BFGS: 1119 17:46:53 -1482.481614 11.029018 BFGS: 1120 17:46:54 -1482.533987 10.692940 BFGS: 1121 17:46:55 -1482.581691 10.524480 BFGS: 1122 17:46:56 -1482.633377 10.163035 BFGS: 1123 17:46:57 -1482.706310 10.067443 BFGS: 1124 17:46:57 -1482.868367 9.795218 BFGS: 1125 17:46:58 -1483.129417 9.667560 BFGS: 1126 17:46:59 -1483.353185 9.580859 BFGS: 1127 17:47:00 -1483.601196 9.435985 BFGS: 1128 17:47:00 -1483.895635 9.316197 BFGS: 1129 17:47:02 -1484.248276 9.224904 BFGS: 1130 17:47:02 -1484.670547 9.100165 BFGS: 1131 17:47:03 -1485.174147 8.922491 BFGS: 1132 17:47:04 -1485.769507 8.700022 BFGS: 1133 17:47:04 -1486.471583 8.402126 BFGS: 1134 17:47:05 -1487.295975 8.026338 BFGS: 1135 17:47:06 -1488.259987 7.530721 BFGS: 1136 17:47:06 -1489.275906 6.947895 BFGS: 1137 17:47:07 -1490.184393 6.337790 BFGS: 1138 17:47:07 -1490.953732 5.910609 BFGS: 1139 17:47:08 -1491.639207 5.736560 BFGS: 1140 17:47:09 -1492.210052 5.586643 BFGS: 1141 17:47:09 -1492.735878 5.399825 BFGS: 1142 17:47:10 -1493.163996 5.275373 BFGS: 1143 17:47:11 -1493.585952 5.084047 BFGS: 1144 17:47:12 -1493.901974 5.004016 BFGS: 1145 17:47:12 -1494.245630 4.801931 BFGS: 1146 17:47:13 -1494.475301 4.760940 BFGS: 1147 17:47:14 -1494.723738 4.605349 BFGS: 1148 17:47:14 -1494.897812 4.558487 BFGS: 1149 17:47:15 -1495.058317 4.466634 BFGS: 1150 17:47:16 -1495.176289 4.411720 BFGS: 1151 17:47:17 -1495.269860 4.344709 BFGS: 1152 17:47:19 -1495.330395 4.291474 BFGS: 1153 17:47:21 -1495.365290 4.241997 BFGS: 1154 17:47:23 -1495.378132 4.242944 BFGS: 1155 17:47:25 -1495.391905 4.252886 BFGS: 1156 17:47:27 -1495.407228 4.331512 BFGS: 1157 17:47:28 -1495.418393 4.263107 BFGS: 1158 17:47:30 -1495.428802 4.243306 BFGS: 1159 17:47:31 -1495.440956 4.234800 BFGS: 1160 17:47:32 -1495.457847 4.246380 BFGS: 1161 17:47:33 -1495.476500 4.208731 BFGS: 1162 17:47:33 -1495.494540 4.226147 BFGS: 1163 17:47:34 -1495.519812 4.180893 BFGS: 1164 17:47:34 -1495.574764 4.150585 BFGS: 1165 17:47:35 -1495.685305 3.994033 BFGS: 1166 17:47:36 -1495.885866 3.727232 BFGS: 1167 17:47:37 -1496.223095 3.236413 BFGS: 1168 17:47:38 -1496.440254 3.160356 BFGS: 1169 17:47:39 -1496.622836 3.014142 BFGS: 1170 17:47:41 -1496.786141 2.838102 BFGS: 1171 17:47:42 -1496.928109 2.618758 BFGS: 1172 17:47:43 -1497.043778 2.402994 BFGS: 1173 17:47:44 -1497.115458 2.173458 BFGS: 1174 17:47:46 -1497.127936 2.127438 BFGS: 1175 17:47:47 -1497.132553 2.113462 BFGS: 1176 17:47:47 -1497.136442 2.128107 BFGS: 1177 17:47:48 -1497.138057 2.131879 BFGS: 1178 17:47:49 -1497.140057 2.135458 BFGS: 1179 17:47:49 -1497.143946 2.143124 BFGS: 1180 17:47:50 -1497.149967 2.151698 BFGS: 1181 17:47:51 -1497.160175 2.159118 BFGS: 1182 17:47:51 -1497.179640 2.148272 BFGS: 1183 17:47:52 -1497.221639 2.250550 BFGS: 1184 17:47:54 -1497.289505 2.525965 BFGS: 1185 17:47:54 -1497.377217 2.658375 BFGS: 1186 17:47:56 -1497.488686 2.667193 BFGS: 1187 17:47:57 -1497.619719 2.515328 BFGS: 1188 17:47:58 -1497.764203 2.188977 BFGS: 1189 17:47:59 -1497.901807 1.857753 BFGS: 1190 17:48:00 -1497.958453 1.473737 BFGS: 1191 17:48:01 -1497.971899 1.293268 BFGS: 1192 17:48:02 -1497.986399 1.076786 BFGS: 1193 17:48:03 -1497.990735 1.070130 BFGS: 1194 17:48:04 -1497.994775 1.157434 BFGS: 1195 17:48:05 -1497.997886 1.244315 BFGS: 1196 17:48:06 -1498.000137 1.279025 BFGS: 1197 17:48:07 -1498.001596 1.265049 BFGS: 1198 17:48:08 -1498.002530 1.226198 BFGS: 1199 17:48:10 -1498.003096 1.180836 BFGS: 1200 17:48:11 -1498.003390 1.154908 BFGS: 1201 17:48:12 -1498.003540 1.135955 BFGS: 1202 17:48:12 -1498.003610 1.132795 BFGS: 1203 17:48:13 -1498.003650 1.129605 BFGS: 1204 17:48:14 -1498.003669 1.131673 BFGS: 1205 17:48:16 -1498.003685 1.132592 BFGS: 1206 17:48:17 -1498.003691 1.133142 BFGS: 1207 17:48:18 -1498.003695 1.132628 BFGS: 1208 17:48:19 -1498.003697 1.132130 BFGS: 1209 17:48:21 -1498.003698 1.131004 BFGS: 1210 17:48:22 -1498.003698 1.130793 BFGS: 1211 17:48:23 -1498.003699 1.130851 BFGS: 1212 17:48:24 -1498.003700 1.131075 BFGS: 1213 17:48:26 -1498.003701 1.131846 BFGS: 1214 17:48:27 -1498.003705 1.133112 BFGS: 1215 17:48:28 -1498.003715 1.135510 BFGS: 1216 17:48:29 -1498.003741 1.139584 BFGS: 1217 17:48:30 -1498.003807 1.146505 BFGS: 1218 17:48:30 -1498.003979 1.158245 BFGS: 1219 17:48:32 -1498.004426 1.177716 BFGS: 1220 17:48:33 -1498.005584 1.210405 BFGS: 1221 17:48:34 -1498.008575 1.263649 BFGS: 1222 17:48:34 -1498.016256 1.349891 BFGS: 1223 17:48:35 -1498.035784 1.479862 BFGS: 1224 17:48:37 -1498.084061 1.667944 BFGS: 1225 17:48:38 -1498.148047 1.747454 BFGS: 1226 17:48:40 -1498.221028 1.731435 BFGS: 1227 17:48:41 -1498.300868 1.653744 BFGS: 1228 17:48:43 -1498.383606 1.559507 BFGS: 1229 17:48:44 -1498.466055 1.398095 BFGS: 1230 17:48:45 -1498.544162 1.168141 BFGS: 1231 17:48:46 -1498.612334 0.863532 BFGS: 1232 17:48:47 -1498.662415 0.468639 BFGS: 1233 17:48:48 -1498.680543 0.074548 BFGS: 1234 17:48:49 -1498.681097 0.043310 BFGS: 1235 17:48:50 -1498.681336 0.018071 BFGS: 1236 17:48:51 -1498.681345 0.005699 BFGS: 1237 17:48:52 -1498.681348 0.003017 BFGS: 1238 17:48:52 -1498.681348 0.001698 BFGS: 1239 17:48:53 -1498.681348 0.000615 BFGS: 1240 17:48:54 -1498.681348 0.000309 BFGS: 1241 17:48:55 -1498.681348 0.000107 BFGS: 1242 17:48:55 -1498.681348 0.000042 BFGS: 1243 17:48:56 -1498.681348 0.000032 BFGS: 1244 17:48:57 -1498.681348 0.000014 BFGS: 1245 17:48:57 -1498.681348 0.000006 BFGS: 1246 17:48:58 -1498.681348 0.000002 BFGS: 1247 17:48:59 -1498.681348 0.000001 BFGS: 1248 17:48:59 -1498.681348 0.000000 BFGS: 1249 17:49:00 -1498.681348 0.000000 BFGS: 1250 17:49:01 -1498.681348 0.000000 BFGS: 1251 17:49:02 -1498.681348 0.000000 BFGS: 1252 17:49:02 -1498.681348 0.000000 BFGS: 1253 17:49:03 -1498.681348 0.000000 BFGS: 1254 17:49:04 -1498.681348 0.000000 Minimization converged after 1254 steps. Maximum force component: 8.385060106483276e-09 eV/Angstrom Maximum stress component: 6.17951879499086e-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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.86813983 0.20596234 0.42967493] [0.13186017 0.70596234 0.07032507] [0.13186017 0.79403766 0.57032507] [0.86813983 0.29403766 0.92967493] [0.85059174 0.44459785 0.94504249] [0.14940826 0.94459785 0.55495751] [0.14940826 0.55540215 0.05495751] [0.85059174 0.05540215 0.44504249] [0.50878997 0.29403766 0.57032507] [0.49121003 0.79403766 0.92967493] [0.49121003 0.70596234 0.42967493] [0.50878997 0.20596234 0.07032507] [0.77017081 0.5130278 0.06432944] [0.22982919 0.0130278 0.43567056] [0.22982919 0.4869722 0.93567056] [0.77017081 0.9869722 0.56432944] [0.94821186 0.60475676 0.75 ] [0.05178814 0.10475676 0.75 ] [0.05178814 0.39524324 0.25 ] [0.94821186 0.89524324 0.25 ] [0.85848807 0.4869722 0.56432944] [0.14151193 0.9869722 0.93567056] [0.14151193 0.5130278 0.43567056] [0.85848807 0.0130278 0.06432944] [0.46050676 0.44459785 0.55495751] [0.53949324 0.94459785 0.94504249] [0.53949324 0.55540215 0.44504249] [0.46050676 0.05540215 0.05495751] [0.15425306 0.53334367 0.25 ] [0.84574694 0.03334367 0.25 ] [0.84574694 0.46665633 0.75 ] [0.15425306 0.96665633 0.75 ] [0.7335951 0.39525202 0.25 ] [0.2664049 0.89525202 0.25 ] [0.2664049 0.60474798 0.75 ] [0.7335951 0.10474798 0.75 ] [0.36707072 0.37941861 0.25 ] [0.63292928 0.87941861 0.25 ] [0.63292928 0.62058139 0.75 ] [0.36707072 0.12058139 0.75 ] [0.40842734 0.35846543 0.75 ] [0.59157266 0.85846543 0.75 ] [0.59157266 0.64153457 0.25 ] [0.40842734 0.14153457 0.25 ] [0.00639678 0.2978943 0.75 ] [0.99360322 0.7978943 0.75 ] [0.99360322 0.7021057 0.25 ] [0.00639678 0.2021057 0.25 ]] cellpar = Cell([[5.464494082890048, 2.243529812123658e-18, -0.6334262697228861], [-7.315262693649546e-18, 8.510405455798418, -2.7544727565512584e-18], [-5.0576133683692905, -3.662308200482235e-18, 4.143538437966934]]) forces = [[-4.23969379e-10 -3.22760249e-09 -2.60911386e-09] [ 4.23969379e-10 -3.22760249e-09 2.60911386e-09] [ 4.23969379e-10 3.22760249e-09 2.60911386e-09] [-4.23969379e-10 3.22760249e-09 -2.60911386e-09] [-1.25262575e-09 -3.67485249e-09 -2.80638661e-09] [ 1.25262575e-09 -3.67485249e-09 2.80638661e-09] [ 1.25262575e-09 3.67485249e-09 2.80638661e-09] [-1.25262575e-09 3.67485249e-09 -2.80638661e-09] [ 2.38683673e-09 1.38358560e-11 1.09790184e-09] [-2.38683673e-09 1.38358560e-11 -1.09790184e-09] [-2.38683673e-09 -1.38358560e-11 -1.09790184e-09] [ 2.38683673e-09 -1.38358560e-11 1.09790184e-09] [ 5.97547276e-10 1.25839019e-09 -2.13677463e-09] [-5.97547276e-10 1.25839019e-09 2.13677463e-09] [-5.97547276e-10 -1.25839019e-09 2.13677463e-09] [ 5.97547276e-10 -1.25839019e-09 -2.13677463e-09] [-8.61352145e-10 2.07496231e-10 -6.34550251e-09] [ 8.61352145e-10 2.07496231e-10 6.34550251e-09] [ 8.61352145e-10 -2.07496231e-10 6.34550251e-09] [-8.61352145e-10 -2.07496231e-10 -6.34550251e-09] [ 2.90258340e-09 2.29707327e-09 -4.01908553e-09] [-2.90258340e-09 2.29707327e-09 4.01908553e-09] [-2.90258340e-09 -2.29707327e-09 4.01908553e-09] [ 2.90258340e-09 -2.29707327e-09 -4.01908553e-09] [ 1.13002908e-09 -1.81514470e-10 1.79951309e-09] [-1.13002908e-09 -1.81514470e-10 -1.79951309e-09] [-1.13002908e-09 1.81514470e-10 -1.79951309e-09] [ 1.13002908e-09 1.81514470e-10 1.79951309e-09] [-3.70883367e-09 -1.72698453e-09 2.67596589e-09] [ 3.70883367e-09 -1.72698453e-09 -2.67596589e-09] [ 3.70883367e-09 1.72698453e-09 -2.67596589e-09] [-3.70883367e-09 1.72698453e-09 2.67596589e-09] [ 3.29067367e-09 8.38506011e-09 -4.45929587e-09] [-3.29067367e-09 8.38506011e-09 4.45929587e-09] [-3.29067367e-09 -8.38506011e-09 4.45929587e-09] [ 3.29067367e-09 -8.38506011e-09 -4.45929587e-09] [-8.98330134e-11 -7.81679082e-09 -3.26424391e-09] [ 8.98330134e-11 -7.81679082e-09 3.26424391e-09] [ 8.98330134e-11 7.81679082e-09 3.26424391e-09] [-8.98330134e-11 7.81679082e-09 -3.26424391e-09] [-3.43420646e-09 -2.14401042e-10 6.66398738e-09] [ 3.43420646e-09 -2.14401042e-10 -6.66398738e-09] [ 3.43420646e-09 2.14401042e-10 -6.66398738e-09] [-3.43420646e-09 2.14401042e-10 6.66398738e-09] [ 1.85116263e-09 4.05133284e-09 3.18281326e-09] [-1.85116263e-09 4.05133284e-09 -3.18281326e-09] [-1.85116263e-09 -4.05133284e-09 -3.18281326e-09] [ 1.85116263e-09 -4.05133284e-09 3.18281326e-09]] stress = [-2.89370496e-10 -7.13598721e-11 -6.17951879e-10 2.01850529e-28 -5.66178332e-11 -1.14418003e-28] energy per atom = -31.222528089052208 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_mP48_14_8e_4e, while relaxed is A2B_oP48_62_2c3d_4c. Skipping parameter set 1. No parameter sets in this group successfully added a property instance. Skipping this group.