element(s): ['O', 'Si'] AFLOW prototype label: A2B_tI48_98_2cef_g Parameter names: ['a', 'c/a', 'z1', 'z2', 'x3', 'x4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.8086', '3.9063285', '0.55799706', '0.81446766', '0.22553953', '0.73478507', '0.25137136', '0.87305647', '0.56156261'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0. 0. 0.55799706] [0. 0. 0.81446766] [0.77446047 0.22553953 0. ] [0.73478507 0.25 0.125 ] [0.75137136 0.37305647 0.06156261]] spacegroup = 98 cell = [[5.8086, 0, 0], [0, 5.8086, 0], [0, 0, 22.6903]] ========================================= Step Time Energy fmax BFGS: 0 23:25:43 -208.311358 24.2348 BFGS: 1 23:25:43 -224.362703 23.4147 BFGS: 2 23:25:43 -236.725473 19.9959 BFGS: 3 23:25:43 -250.079212 20.5777 BFGS: 4 23:25:43 -260.971974 18.1773 BFGS: 5 23:25:43 -271.753416 17.1713 BFGS: 6 23:25:43 -281.484082 15.5640 BFGS: 7 23:25:43 -290.442028 13.9636 BFGS: 8 23:25:43 -298.593304 12.2520 BFGS: 9 23:25:43 -305.886629 10.4491 BFGS: 10 23:25:43 -312.250159 8.5793 BFGS: 11 23:25:43 -317.614028 6.6843 BFGS: 12 23:25:43 -321.532459 5.0157 BFGS: 13 23:25:43 -324.149531 3.7077 BFGS: 14 23:25:43 -325.965957 3.6862 BFGS: 15 23:25:43 -327.288148 4.1280 BFGS: 16 23:25:43 -328.310574 4.4627 BFGS: 17 23:25:43 -329.147991 4.7123 BFGS: 18 23:25:43 -329.868195 4.8991 BFGS: 19 23:25:43 -330.511573 5.0361 BFGS: 20 23:25:43 -331.102841 5.1324 BFGS: 21 23:25:44 -331.657735 5.1947 BFGS: 22 23:25:44 -332.186817 5.2277 BFGS: 23 23:25:44 -332.697642 5.2354 BFGS: 24 23:25:45 -333.196195 5.2290 BFGS: 25 23:25:45 -333.687092 5.1950 BFGS: 26 23:25:46 -334.174365 5.1434 BFGS: 27 23:25:46 -334.661507 5.0761 BFGS: 28 23:25:47 -335.151669 4.9947 BFGS: 29 23:25:47 -335.647656 4.9003 BFGS: 30 23:25:47 -336.151812 4.7938 BFGS: 31 23:25:48 -336.665660 4.6755 BFGS: 32 23:25:48 -337.188622 4.5458 BFGS: 33 23:25:48 -337.880903 4.4438 BFGS: 34 23:25:48 -338.607294 4.4775 BFGS: 35 23:25:49 -339.383844 4.5974 BFGS: 36 23:25:49 -340.223915 4.7217 BFGS: 37 23:25:49 -341.141654 4.8486 BFGS: 38 23:25:49 -342.152261 4.9809 BFGS: 39 23:25:49 -343.264371 5.1137 BFGS: 40 23:25:49 -344.479649 5.2405 BFGS: 41 23:25:50 -345.771910 5.3479 BFGS: 42 23:25:50 -347.056716 5.4149 BFGS: 43 23:25:50 -348.197025 5.4239 BFGS: 44 23:25:51 -349.102290 5.3731 BFGS: 45 23:25:51 -349.886622 5.3228 BFGS: 46 23:25:52 -350.712453 6.8441 BFGS: 47 23:25:52 -351.610874 8.2264 BFGS: 48 23:25:53 -352.567898 9.3242 BFGS: 49 23:25:53 -353.566976 10.2872 BFGS: 50 23:25:54 -354.595404 11.2144 BFGS: 51 23:25:54 -355.618936 12.2151 BFGS: 52 23:25:54 -356.642706 13.2832 BFGS: 53 23:25:54 -357.671762 14.4096 BFGS: 54 23:25:54 -358.711903 15.5971 BFGS: 55 23:25:55 -359.772118 16.8441 BFGS: 56 23:25:55 -360.865643 18.1527 BFGS: 57 23:25:55 -362.013980 19.5151 BFGS: 58 23:25:56 -363.249135 20.9748 BFGS: 59 23:25:56 -364.630117 22.5364 BFGS: 60 23:25:56 -366.255853 24.2795 BFGS: 61 23:25:56 -368.324564 26.3266 BFGS: 62 23:25:56 -371.176023 28.9336 BFGS: 63 23:25:56 -374.299295 31.6384 BFGS: 64 23:25:56 -376.208010 34.0504 BFGS: 65 23:25:57 -376.976668 31.2719 BFGS: 66 23:25:57 -377.609269 30.0139 BFGS: 67 23:25:58 -378.201876 28.5673 BFGS: 68 23:25:58 -378.751409 27.9518 BFGS: 69 23:25:58 -379.289670 27.1527 BFGS: 70 23:25:59 -379.812010 26.7896 BFGS: 71 23:25:59 -380.329625 26.3602 BFGS: 72 23:26:00 -380.842404 26.1583 BFGS: 73 23:26:00 -381.353757 25.9436 BFGS: 74 23:26:01 -381.865606 25.8616 BFGS: 75 23:26:01 -382.378601 25.7964 BFGS: 76 23:26:02 -382.894181 25.7914 BFGS: 77 23:26:02 -383.412203 25.8077 BFGS: 78 23:26:03 -383.933464 25.8650 BFGS: 79 23:26:03 -384.457050 25.9333 BFGS: 80 23:26:03 -384.978985 25.9791 BFGS: 81 23:26:04 -385.501100 26.0214 BFGS: 82 23:26:04 -386.023308 26.0907 BFGS: 83 23:26:05 -386.546177 26.1525 BFGS: 84 23:26:05 -387.069728 26.2408 BFGS: 85 23:26:06 -387.594565 26.3155 BFGS: 86 23:26:06 -388.120715 26.4199 BFGS: 87 23:26:07 -388.648918 26.5016 BFGS: 88 23:26:07 -389.179127 26.6206 BFGS: 89 23:26:08 -389.712429 26.7031 BFGS: 90 23:26:08 -390.248612 26.8424 BFGS: 91 23:26:08 -390.788951 26.9174 BFGS: 92 23:26:09 -391.333831 27.0728 BFGS: 93 23:26:09 -391.887038 27.1186 BFGS: 94 23:26:10 -392.443689 27.3012 BFGS: 95 23:26:10 -393.008278 27.3067 BFGS: 96 23:26:10 -393.577710 27.5720 BFGS: 97 23:26:11 -394.158169 27.3760 BFGS: 98 23:26:11 -394.728969 28.9120 BFGS: 99 23:26:11 -395.311990 29.6567 BFGS: 100 23:26:11 -395.921154 29.6999 BFGS: 101 23:26:12 -396.541376 29.7558 BFGS: 102 23:26:12 -397.174589 29.8003 BFGS: 103 23:26:12 -397.821250 29.8438 BFGS: 104 23:26:12 -398.482928 29.8777 BFGS: 105 23:26:13 -399.161098 29.9024 BFGS: 106 23:26:13 -399.857522 29.9174 BFGS: 107 23:26:14 -400.573886 29.9267 BFGS: 108 23:26:14 -401.311994 29.9213 BFGS: 109 23:26:14 -402.073771 29.8994 BFGS: 110 23:26:14 -402.861632 29.8777 BFGS: 111 23:26:15 -403.678384 29.8322 BFGS: 112 23:26:15 -404.525087 29.7914 BFGS: 113 23:26:15 -405.404206 29.7378 BFGS: 114 23:26:15 -406.317731 29.6767 BFGS: 115 23:26:15 -407.267516 29.6085 BFGS: 116 23:26:15 -408.255065 29.5352 BFGS: 117 23:26:15 -409.281396 29.4588 BFGS: 118 23:26:15 -410.346880 29.3816 BFGS: 119 23:26:15 -411.451071 29.3064 BFGS: 120 23:26:15 -412.593226 29.2360 BFGS: 121 23:26:15 -413.771951 29.1645 BFGS: 122 23:26:15 -414.981874 29.1172 BFGS: 123 23:26:15 -416.218560 29.0743 BFGS: 124 23:26:15 -417.476162 29.0538 BFGS: 125 23:26:15 -418.748815 29.0498 BFGS: 126 23:26:16 -420.032595 29.0587 BFGS: 127 23:26:16 -421.315386 29.0796 BFGS: 128 23:26:16 -422.588572 29.1340 BFGS: 129 23:26:16 -423.843959 29.2181 BFGS: 130 23:26:16 -425.073976 29.3212 BFGS: 131 23:26:16 -426.272814 29.4426 BFGS: 132 23:26:16 -427.436456 29.5768 BFGS: 133 23:26:16 -428.562734 29.7201 BFGS: 134 23:26:16 -429.651620 29.8743 BFGS: 135 23:26:17 -430.704100 30.0203 BFGS: 136 23:26:17 -431.723191 30.1844 BFGS: 137 23:26:17 -432.710713 30.3312 BFGS: 138 23:26:17 -433.669986 30.4883 BFGS: 139 23:26:17 -434.605688 30.6408 BFGS: 140 23:26:17 -435.520819 30.7995 BFGS: 141 23:26:17 -436.419094 30.9638 BFGS: 142 23:26:17 -437.303938 31.1325 BFGS: 143 23:26:18 -438.178569 31.3091 BFGS: 144 23:26:18 -439.045941 31.4954 BFGS: 145 23:26:18 -439.909068 31.6936 BFGS: 146 23:26:19 -440.769804 31.9118 BFGS: 147 23:26:19 -441.630464 32.1383 BFGS: 148 23:26:20 -442.492835 32.3834 BFGS: 149 23:26:20 -443.358746 32.6466 BFGS: 150 23:26:20 -444.228929 32.9276 BFGS: 151 23:26:21 -445.104302 33.2272 BFGS: 152 23:26:21 -445.985174 33.5481 BFGS: 153 23:26:22 -446.871852 33.8838 BFGS: 154 23:26:22 -447.763855 34.2343 BFGS: 155 23:26:23 -448.658503 34.5960 BFGS: 156 23:26:23 -449.557554 34.9619 BFGS: 157 23:26:23 -450.461890 35.3388 BFGS: 158 23:26:24 -451.373038 35.7170 BFGS: 159 23:26:24 -452.292113 36.0952 BFGS: 160 23:26:24 -453.220750 36.4786 BFGS: 161 23:26:25 -454.160056 36.8572 BFGS: 162 23:26:25 -455.111144 37.2372 BFGS: 163 23:26:25 -456.074891 37.5974 BFGS: 164 23:26:26 -457.052193 37.9494 BFGS: 165 23:26:26 -458.044006 38.2883 BFGS: 166 23:26:26 -459.051584 38.6268 BFGS: 167 23:26:27 -460.075469 38.9324 BFGS: 168 23:26:28 -461.116424 39.2239 BFGS: 169 23:26:28 -462.175381 39.4970 BFGS: 170 23:26:28 -463.253360 39.7520 BFGS: 171 23:26:29 -464.351886 39.9987 BFGS: 172 23:26:29 -465.472971 40.2154 BFGS: 173 23:26:30 -466.616430 40.4137 BFGS: 174 23:26:30 -467.782957 40.5983 BFGS: 175 23:26:30 -468.974331 40.7644 BFGS: 176 23:26:31 -470.192039 40.9161 BFGS: 177 23:26:31 -471.437754 41.0539 BFGS: 178 23:26:32 -472.714341 41.1788 BFGS: 179 23:26:32 -474.024198 41.2937 BFGS: 180 23:26:33 -475.348624 41.3975 BFGS: 181 23:26:34 -476.644177 41.4813 BFGS: 182 23:26:35 -477.917570 41.5578 BFGS: 183 23:26:35 -479.167794 41.6106 BFGS: 184 23:26:36 -480.398826 41.6672 BFGS: 185 23:26:36 -481.613327 41.7118 BFGS: 186 23:26:37 -482.807986 41.7362 BFGS: 187 23:26:37 -483.990891 41.7691 BFGS: 188 23:26:37 -485.162584 41.7972 BFGS: 189 23:26:38 -486.327451 41.8221 BFGS: 190 23:26:38 -487.482652 41.8405 BFGS: 191 23:26:39 -488.638902 41.8592 BFGS: 192 23:26:39 -489.784107 41.8670 BFGS: 193 23:26:39 -490.921244 41.8706 BFGS: 194 23:26:39 -492.052769 41.8698 BFGS: 195 23:26:40 -493.186138 41.8748 BFGS: 196 23:26:40 -494.310814 41.8660 BFGS: 197 23:26:41 -495.430562 41.8509 BFGS: 198 23:26:42 -496.546670 41.8303 BFGS: 199 23:26:42 -497.660497 41.8042 BFGS: 200 23:26:43 -498.779095 41.7845 BFGS: 201 23:26:43 -499.890202 41.7467 BFGS: 202 23:26:43 -500.998059 41.6993 BFGS: 203 23:26:44 -502.104080 41.6434 BFGS: 204 23:26:44 -503.218535 41.5869 BFGS: 205 23:26:45 -504.323135 41.5112 BFGS: 206 23:26:45 -505.423676 41.4231 BFGS: 207 23:26:46 -506.520615 41.3235 BFGS: 208 23:26:46 -507.613618 41.2117 BFGS: 209 23:26:46 -508.702132 41.0867 BFGS: 210 23:26:46 -509.785466 40.9474 BFGS: 211 23:26:47 -510.862818 40.7931 BFGS: 212 23:26:47 -511.933287 40.6226 BFGS: 213 23:26:48 -512.995894 40.4354 BFGS: 214 23:26:48 -514.049603 40.2307 BFGS: 215 23:26:49 -515.093442 40.0079 BFGS: 216 23:26:50 -516.131725 39.7736 BFGS: 217 23:26:50 -517.152218 39.5131 BFGS: 218 23:26:50 -518.160347 39.2347 BFGS: 219 23:26:51 -519.167036 38.9475 BFGS: 220 23:26:51 -520.147432 38.6277 BFGS: 221 23:26:51 -521.116885 38.2959 BFGS: 222 23:26:52 -522.077584 37.9543 BFGS: 223 23:26:52 -523.035734 37.6034 BFGS: 224 23:26:53 -524.063051 37.3101 BFGS: 225 23:26:53 -525.129964 37.0786 BFGS: 226 23:26:54 -526.274604 36.9252 BFGS: 227 23:26:55 -527.523673 36.7827 BFGS: 228 23:26:56 -528.834383 36.5016 BFGS: 229 23:26:57 -530.135805 36.0210 BFGS: 230 23:26:58 -531.398523 35.3904 BFGS: 231 23:26:58 -532.616618 34.6765 BFGS: 232 23:26:59 -533.793327 33.9046 BFGS: 233 23:27:00 -534.930018 33.1160 BFGS: 234 23:27:00 -536.030162 32.3246 BFGS: 235 23:27:00 -537.096985 31.5402 BFGS: 236 23:27:00 -538.133425 30.7688 BFGS: 237 23:27:01 -539.142255 30.0138 BFGS: 238 23:27:02 -540.125268 29.2772 BFGS: 239 23:27:02 -541.085174 28.5589 BFGS: 240 23:27:03 -542.020162 27.8630 BFGS: 241 23:27:04 -542.934280 27.1807 BFGS: 242 23:27:04 -543.830480 26.5140 BFGS: 243 23:27:06 -544.709243 25.8650 BFGS: 244 23:27:07 -545.571772 25.2262 BFGS: 245 23:27:07 -546.418512 24.6001 BFGS: 246 23:27:08 -547.249833 23.9815 BFGS: 247 23:27:08 -548.065982 23.3705 BFGS: 248 23:27:09 -548.867061 22.7664 BFGS: 249 23:27:09 -549.653083 22.1684 BFGS: 250 23:27:10 -550.423986 21.5762 BFGS: 251 23:27:11 -551.179667 20.9896 BFGS: 252 23:27:11 -551.920230 20.4086 BFGS: 253 23:27:12 -552.645118 19.8413 BFGS: 254 23:27:13 -553.354448 19.2730 BFGS: 255 23:27:13 -554.048223 18.7123 BFGS: 256 23:27:14 -554.727148 18.1595 BFGS: 257 23:27:14 -555.391565 17.6280 BFGS: 258 23:27:15 -556.039909 17.0826 BFGS: 259 23:27:15 -556.673572 16.5578 BFGS: 260 23:27:16 -557.291697 16.0376 BFGS: 261 23:27:16 -557.896383 15.5405 BFGS: 262 23:27:17 -558.487934 15.0570 BFGS: 263 23:27:18 -559.067180 14.5914 BFGS: 264 23:27:18 -559.635232 14.1452 BFGS: 265 23:27:19 -560.194001 13.7206 BFGS: 266 23:27:19 -560.743708 13.3245 BFGS: 267 23:27:20 -561.287911 12.9496 BFGS: 268 23:27:20 -561.827036 12.6027 BFGS: 269 23:27:20 -562.365618 12.2864 BFGS: 270 23:27:21 -562.906414 11.9965 BFGS: 271 23:27:21 -563.452523 11.7551 BFGS: 272 23:27:21 -563.966060 11.5688 BFGS: 273 23:27:22 -564.454322 11.4366 BFGS: 274 23:27:23 -564.923524 11.3575 BFGS: 275 23:27:23 -565.380460 11.3293 BFGS: 276 23:27:24 -565.830314 11.3543 BFGS: 277 23:27:24 -566.278882 11.4347 BFGS: 278 23:27:25 -566.730979 11.7987 BFGS: 279 23:27:25 -567.192833 12.2302 BFGS: 280 23:27:26 -567.669414 12.6212 BFGS: 281 23:27:26 -568.166323 12.9748 BFGS: 282 23:27:27 -568.691976 13.2764 BFGS: 283 23:27:28 -569.253792 13.6459 BFGS: 284 23:27:28 -569.860723 14.4087 BFGS: 285 23:27:29 -570.522881 15.3169 BFGS: 286 23:27:29 -571.250983 16.3713 BFGS: 287 23:27:30 -572.054919 17.5574 BFGS: 288 23:27:31 -572.942058 18.8585 BFGS: 289 23:27:32 -573.904822 20.2195 BFGS: 290 23:27:32 -574.797116 21.3894 BFGS: 291 23:27:32 -575.645885 22.4095 BFGS: 292 23:27:33 -576.467711 23.3235 BFGS: 293 23:27:34 -577.284965 24.2091 BFGS: 294 23:27:34 -578.179204 25.0615 BFGS: 295 23:27:35 -579.275087 25.8740 BFGS: 296 23:27:36 -580.360939 26.4099 BFGS: 297 23:27:37 -581.381135 26.7152 BFGS: 298 23:27:37 -582.351395 26.8709 BFGS: 299 23:27:37 -583.288148 26.9311 BFGS: 300 23:27:38 -584.211970 26.9593 BFGS: 301 23:27:39 -585.119631 26.9309 BFGS: 302 23:27:39 -586.011673 26.8360 BFGS: 303 23:27:39 -586.894367 26.6897 BFGS: 304 23:27:40 -587.769730 26.4887 BFGS: 305 23:27:40 -588.640623 26.2515 BFGS: 306 23:27:41 -589.511062 25.9828 BFGS: 307 23:27:41 -590.380989 25.6980 BFGS: 308 23:27:41 -591.247230 25.3777 BFGS: 309 23:27:42 -592.119839 25.0340 BFGS: 310 23:27:42 -592.996378 24.6749 BFGS: 311 23:27:42 -593.873968 24.2995 BFGS: 312 23:27:42 -594.756660 23.9060 BFGS: 313 23:27:42 -595.644880 23.4920 BFGS: 314 23:27:42 -596.536651 23.0524 BFGS: 315 23:27:43 -597.434107 22.5943 BFGS: 316 23:27:43 -598.341400 22.1123 BFGS: 317 23:27:43 -599.259657 21.6087 BFGS: 318 23:27:44 -600.190885 21.0782 BFGS: 319 23:27:44 -601.137977 20.5179 BFGS: 320 23:27:45 -602.105100 19.9228 BFGS: 321 23:27:46 -603.098174 19.2877 BFGS: 322 23:27:46 -604.125750 18.6076 BFGS: 323 23:27:47 -605.200497 17.8835 BFGS: 324 23:27:47 -606.342223 17.1424 BFGS: 325 23:27:48 -607.389125 16.5635 BFGS: 326 23:27:48 -608.266710 16.2726 BFGS: 327 23:27:49 -609.045690 16.2290 BFGS: 328 23:27:49 -609.784370 16.3569 BFGS: 329 23:27:50 -610.518256 16.5670 BFGS: 330 23:27:50 -611.264737 16.8054 BFGS: 331 23:27:51 -612.029061 17.0240 BFGS: 332 23:27:51 -612.807826 17.2027 BFGS: 333 23:27:52 -613.593665 17.3359 BFGS: 334 23:27:52 -614.378223 17.4212 BFGS: 335 23:27:53 -615.152434 17.4639 BFGS: 336 23:27:54 -615.909197 17.4754 BFGS: 337 23:27:54 -616.644266 17.4646 BFGS: 338 23:27:55 -617.356350 17.4390 BFGS: 339 23:27:55 -618.047415 17.3909 BFGS: 340 23:27:56 -618.717610 17.3294 BFGS: 341 23:27:56 -619.363830 17.2429 BFGS: 342 23:27:56 -619.985059 17.1586 BFGS: 343 23:27:56 -620.590292 17.0828 BFGS: 344 23:27:56 -621.183841 16.9796 BFGS: 345 23:27:56 -621.765819 16.8525 BFGS: 346 23:27:56 -622.334871 16.7015 BFGS: 347 23:27:57 -622.891374 16.5295 BFGS: 348 23:27:57 -623.436565 16.3360 BFGS: 349 23:27:57 -623.969492 16.1111 BFGS: 350 23:27:57 -624.487856 15.8703 BFGS: 351 23:27:57 -624.992615 15.6181 BFGS: 352 23:27:57 -625.484322 15.3517 BFGS: 353 23:27:57 -625.962243 15.0745 BFGS: 354 23:27:57 -626.425381 14.7895 BFGS: 355 23:27:57 -626.873621 14.5009 BFGS: 356 23:27:57 -627.307045 14.2122 BFGS: 357 23:27:57 -627.726392 13.9283 BFGS: 358 23:27:57 -628.133491 13.6539 BFGS: 359 23:27:57 -628.531325 13.3921 BFGS: 360 23:27:58 -628.923428 13.1421 BFGS: 361 23:27:58 -629.313006 12.8996 BFGS: 362 23:27:58 -629.702742 12.6603 BFGS: 363 23:27:58 -630.095588 12.4225 BFGS: 364 23:27:58 -630.494563 12.1715 BFGS: 365 23:27:58 -630.907404 11.9413 BFGS: 366 23:27:58 -631.332243 11.6800 BFGS: 367 23:27:58 -631.797738 11.6673 BFGS: 368 23:27:58 -632.267865 11.7073 BFGS: 369 23:27:58 -632.989918 12.2341 BFGS: 370 23:27:58 -633.590736 12.3547 BFGS: 371 23:27:58 -634.265043 12.4656 BFGS: 372 23:27:59 -634.992749 12.5690 BFGS: 373 23:27:59 -635.758359 12.6601 BFGS: 374 23:27:59 -636.551851 12.7386 BFGS: 375 23:27:59 -637.366589 12.8041 BFGS: 376 23:27:59 -638.198058 12.8563 BFGS: 377 23:27:59 -639.043593 12.8950 BFGS: 378 23:27:59 -639.901881 12.9193 BFGS: 379 23:27:59 -640.771957 12.9291 BFGS: 380 23:27:59 -641.655143 12.9257 BFGS: 381 23:27:59 -642.549370 12.9080 BFGS: 382 23:27:59 -643.454760 12.8710 BFGS: 383 23:28:00 -644.374276 12.8208 BFGS: 384 23:28:00 -645.307607 13.2219 BFGS: 385 23:28:00 -646.256437 13.6743 BFGS: 386 23:28:00 -647.222524 14.1265 BFGS: 387 23:28:00 -648.206208 14.5952 BFGS: 388 23:28:00 -649.210492 15.0677 BFGS: 389 23:28:00 -650.237400 15.5549 BFGS: 390 23:28:00 -651.289228 16.0493 BFGS: 391 23:28:00 -652.366209 16.5553 BFGS: 392 23:28:00 -653.469203 17.0739 BFGS: 393 23:28:00 -654.598600 17.6079 BFGS: 394 23:28:01 -655.753496 18.1534 BFGS: 395 23:28:01 -656.931763 18.7121 BFGS: 396 23:28:01 -658.128687 19.2825 BFGS: 397 23:28:01 -659.336444 19.8613 BFGS: 398 23:28:01 -660.543396 20.4406 BFGS: 399 23:28:01 -661.733259 21.0199 BFGS: 400 23:28:01 -662.884161 21.5687 BFGS: 401 23:28:02 -663.971871 22.0820 BFGS: 402 23:28:03 -664.985899 22.5298 BFGS: 403 23:28:03 -665.952735 22.8759 BFGS: 404 23:28:03 -667.033347 23.0678 BFGS: 405 23:28:04 -668.257438 23.0508 BFGS: 406 23:28:05 -669.773864 22.9222 BFGS: 407 23:28:05 -671.491717 22.7168 BFGS: 408 23:28:06 -673.287466 22.4597 BFGS: 409 23:28:07 -675.086158 22.1502 BFGS: 410 23:28:07 -676.841583 21.8109 BFGS: 411 23:28:08 -678.543821 21.4361 BFGS: 412 23:28:08 -680.260163 23.4902 BFGS: 413 23:28:09 -683.235556 29.6409 BFGS: 414 23:28:10 -685.501481 30.8610 BFGS: 415 23:28:11 -689.184039 30.5205 BFGS: 416 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23:31:56 -999.292277 14.4540 BFGS: 723 23:31:57 -1000.635218 14.3266 BFGS: 724 23:31:58 -1001.962360 14.1161 BFGS: 725 23:31:59 -1003.262072 13.8523 BFGS: 726 23:32:00 -1004.540437 13.5083 BFGS: 727 23:32:01 -1005.780851 13.1347 BFGS: 728 23:32:02 -1006.986453 12.6624 BFGS: 729 23:32:02 -1008.155996 12.1991 BFGS: 730 23:32:03 -1009.280968 11.6095 BFGS: 731 23:32:04 -1010.365200 11.0747 BFGS: 732 23:32:05 -1011.399348 10.3979 BFGS: 733 23:32:06 -1012.389748 9.7828 BFGS: 734 23:32:06 -1013.327326 9.6983 BFGS: 735 23:32:06 -1014.216573 9.8811 BFGS: 736 23:32:06 -1015.053506 10.0378 BFGS: 737 23:32:07 -1015.845163 10.1134 BFGS: 738 23:32:08 -1016.587259 10.1619 BFGS: 739 23:32:09 -1017.280563 10.1396 BFGS: 740 23:32:10 -1017.930195 10.0841 BFGS: 741 23:32:11 -1018.530836 9.9676 BFGS: 742 23:32:12 -1019.087521 9.8114 BFGS: 743 23:32:12 -1019.600648 9.5978 BFGS: 744 23:32:14 -1020.077794 9.3404 BFGS: 745 23:32:15 -1020.510736 9.0372 BFGS: 746 23:32:15 -1020.917366 8.6633 BFGS: 747 23:32:16 -1021.286266 8.2256 BFGS: 748 23:32:17 -1021.631948 7.7000 BFGS: 749 23:32:18 -1021.936446 7.0164 BFGS: 750 23:32:19 -1022.177772 6.2198 BFGS: 751 23:32:19 -1022.263641 6.0784 BFGS: 752 23:32:20 -1022.315004 6.0152 BFGS: 753 23:32:21 -1022.350036 6.0435 BFGS: 754 23:32:22 -1022.387964 6.1737 BFGS: 755 23:32:23 -1022.408765 6.3405 BFGS: 756 23:32:24 -1022.414896 6.3790 BFGS: 757 23:32:25 -1022.422035 6.4361 BFGS: 758 23:32:26 -1022.426074 6.4462 BFGS: 759 23:32:27 -1022.454349 6.4922 BFGS: 760 23:32:27 -1022.510026 6.5074 BFGS: 761 23:32:28 -1022.667054 7.1466 BFGS: 762 23:32:28 -1022.892787 7.7360 BFGS: 763 23:32:29 -1023.151713 8.0505 BFGS: 764 23:32:29 -1023.438267 8.2045 BFGS: 765 23:32:31 -1023.750845 8.2472 BFGS: 766 23:32:31 -1024.081007 8.2049 BFGS: 767 23:32:32 -1024.425215 8.0948 BFGS: 768 23:32:33 -1024.777327 7.9283 BFGS: 769 23:32:34 -1025.133490 7.7149 BFGS: 770 23:32:35 -1025.488671 7.4620 BFGS: 771 23:32:36 -1025.839221 7.1760 BFGS: 772 23:32:37 -1026.181214 6.8626 BFGS: 773 23:32:37 -1026.510228 6.5320 BFGS: 774 23:32:38 -1026.825600 6.1807 BFGS: 775 23:32:39 -1027.124367 5.8158 BFGS: 776 23:32:40 -1027.406824 5.4337 BFGS: 777 23:32:41 -1027.666984 5.0525 BFGS: 778 23:32:42 -1027.909709 4.6742 BFGS: 779 23:32:43 -1028.130596 4.2881 BFGS: 780 23:32:44 -1028.331383 3.8877 BFGS: 781 23:32:45 -1028.512535 3.4951 BFGS: 782 23:32:46 -1028.674051 3.0871 BFGS: 783 23:32:47 -1028.814380 2.6856 BFGS: 784 23:32:48 -1028.934575 2.2801 BFGS: 785 23:32:49 -1029.034194 1.8782 BFGS: 786 23:32:50 -1029.113786 1.4699 BFGS: 787 23:32:50 -1029.173939 1.0772 BFGS: 788 23:32:51 -1029.214531 0.6777 BFGS: 789 23:32:52 -1029.236354 0.2758 BFGS: 790 23:32:53 -1029.241010 0.0371 BFGS: 791 23:32:53 -1029.241026 0.0088 BFGS: 792 23:32:54 -1029.241032 0.0106 BFGS: 793 23:32:56 -1029.241033 0.0064 BFGS: 794 23:32:56 -1029.241034 0.0018 BFGS: 795 23:32:57 -1029.241034 0.0005 BFGS: 796 23:32:58 -1029.241034 0.0002 BFGS: 797 23:32:59 -1029.241034 0.0000 BFGS: 798 23:32:59 -1029.241034 0.0000 BFGS: 799 23:33:00 -1029.241034 0.0000 BFGS: 800 23:33:01 -1029.241034 0.0000 BFGS: 801 23:33:02 -1029.241034 0.0000 BFGS: 802 23:33:03 -1029.241034 0.0000 Minimization converged after 802 steps. Maximum force component: 5.6975782933650184e-09 eV/Angstrom Maximum stress component: 2.3550634086059093e-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 = [[2.02274561e-30 0.00000000e+00 5.23586103e-01] [5.00000000e-01 5.00000000e-01 2.35861033e-02] [0.00000000e+00 5.00000000e-01 7.73586103e-01] [5.00000000e-01 0.00000000e+00 2.73586103e-01] [5.00000000e-01 1.41485129e-30 2.26413897e-01] [0.00000000e+00 5.00000000e-01 7.26413897e-01] [5.00000000e-01 5.00000000e-01 9.76413897e-01] [0.00000000e+00 0.00000000e+00 4.76413897e-01] [2.73630421e-30 3.31062321e-30 8.74753705e-01] [5.00000000e-01 5.00000000e-01 3.74753705e-01] [0.00000000e+00 5.00000000e-01 1.24753705e-01] [5.00000000e-01 0.00000000e+00 6.24753705e-01] [5.00000000e-01 0.00000000e+00 8.75246295e-01] [0.00000000e+00 5.00000000e-01 3.75246295e-01] [5.00000000e-01 5.00000000e-01 6.25246295e-01] [6.10717081e-30 0.00000000e+00 1.25246295e-01] [7.93149342e-01 2.06850658e-01 1.00000000e+00] [7.06850658e-01 2.93149342e-01 5.00000000e-01] [7.93149342e-01 2.93149342e-01 2.50000000e-01] [7.06850658e-01 2.06850658e-01 7.50000000e-01] [2.93149342e-01 7.06850658e-01 5.00000000e-01] [2.06850658e-01 7.93149342e-01 1.00000000e+00] [2.93149342e-01 7.93149342e-01 7.50000000e-01] [2.06850658e-01 7.06850658e-01 2.50000000e-01] [3.80945008e-01 2.50000000e-01 1.25000000e-01] [1.19054992e-01 2.50000000e-01 6.25000000e-01] [7.50000000e-01 8.80945008e-01 3.75000000e-01] [7.50000000e-01 6.19054992e-01 8.75000000e-01] [8.80945008e-01 7.50000000e-01 6.25000000e-01] [6.19054992e-01 7.50000000e-01 1.25000000e-01] [2.50000000e-01 3.80945008e-01 8.75000000e-01] [2.50000000e-01 1.19054992e-01 3.75000000e-01] [7.51278287e-01 2.45924041e-01 7.32975692e-02] [7.48721713e-01 2.54075959e-01 5.73297569e-01] [7.54075959e-01 2.51278287e-01 3.23297569e-01] [7.45924041e-01 2.48721713e-01 8.23297569e-01] [7.48721713e-01 2.45924041e-01 6.76702431e-01] [7.51278287e-01 2.54075959e-01 1.76702431e-01] [7.45924041e-01 2.51278287e-01 4.26702431e-01] [7.54075959e-01 2.48721713e-01 9.26702431e-01] [2.51278287e-01 7.45924041e-01 5.73297569e-01] [2.48721713e-01 7.54075959e-01 7.32975692e-02] [2.54075959e-01 7.51278287e-01 8.23297569e-01] [2.45924041e-01 7.48721713e-01 3.23297569e-01] [2.48721713e-01 7.45924041e-01 1.76702431e-01] [2.51278287e-01 7.54075959e-01 6.76702431e-01] [2.45924041e-01 7.51278287e-01 9.26702431e-01] [2.54075959e-01 7.48721713e-01 4.26702431e-01]] cellpar = Cell([[2.870549779319211, 4.3231538265864e-36, -3.044210289429111e-37], [-8.084835568998453e-36, 2.8705497793193366, 1.635493903501061e-17], [-5.211573594988342e-47, 1.2155840299534836e-16, 26.200861707682655]]) forces = [[ 1.81157160e-29 1.16527399e-26 2.51164724e-09] [-4.99587939e-57 1.16617978e-26 2.51164724e-09] [-4.99587941e-57 1.16708556e-26 2.51164724e-09] [-4.52892899e-30 1.16617978e-26 2.51164724e-09] [ 1.64173676e-29 -1.16685912e-26 -2.51164724e-09] [-9.05785799e-30 -1.16504755e-26 -2.51164724e-09] [ 4.99587941e-57 -1.16708556e-26 -2.51164724e-09] [ 1.81157160e-29 -1.16527399e-26 -2.51164724e-09] [ 1.81157160e-29 -1.01128303e-27 -2.16020963e-10] [ 1.81157160e-29 -9.65993744e-28 -2.16020963e-10] [ 9.05785799e-30 -1.00109294e-27 -2.16020963e-10] [-2.26446450e-29 -1.00222518e-27 -2.16020963e-10] [ 1.81157160e-29 1.00222518e-27 2.16020963e-10] [-9.05785799e-30 9.93167317e-28 2.16020963e-10] [-4.29683976e-58 9.88638388e-28 2.16020963e-10] [ 1.92479482e-29 1.03845661e-27 2.16020963e-10] [ 8.89922660e-10 -8.89922660e-10 -5.07032867e-27] [-8.89922660e-10 8.89922660e-10 5.08583030e-27] [ 8.89922660e-10 8.89922660e-10 5.01865658e-27] [-8.89922660e-10 -8.89922660e-10 -5.08583030e-27] [ 8.89922660e-10 -8.89922660e-10 -5.04368525e-27] [-8.89922660e-10 8.89922660e-10 5.07032867e-27] [ 8.89922660e-10 8.89922660e-10 5.04965983e-27] [-8.89922660e-10 -8.89922660e-10 -5.08066309e-27] [ 2.02530270e-09 -1.13223225e-29 -2.58360444e-29] [-2.02530270e-09 -2.26446450e-30 -5.16720887e-29] [ 4.52892899e-30 2.02530270e-09 1.15391492e-26] [-4.52892899e-30 -2.02530270e-09 -1.15339820e-26] [ 2.02530270e-09 -9.05785799e-30 2.06688355e-29] [-2.02530270e-09 -9.05785799e-30 -5.68392976e-29] [ 9.05785799e-30 2.02530270e-09 1.15288148e-26] [-4.52892899e-30 -2.02530270e-09 -1.15391492e-26] [-6.59152221e-10 -5.69757829e-09 -3.96347853e-10] [ 6.59152221e-10 5.69757829e-09 -3.96347853e-10] [ 5.69757829e-09 -6.59152221e-10 -3.96347853e-10] [-5.69757829e-09 6.59152221e-10 -3.96347853e-10] [ 6.59152221e-10 -5.69757829e-09 3.96347853e-10] [-6.59152221e-10 5.69757829e-09 3.96347853e-10] [-5.69757829e-09 -6.59152221e-10 3.96347853e-10] [ 5.69757829e-09 6.59152221e-10 3.96347853e-10] [-6.59152221e-10 -5.69757829e-09 -3.96347853e-10] [ 6.59152221e-10 5.69757829e-09 -3.96347853e-10] [ 5.69757829e-09 -6.59152221e-10 -3.96347853e-10] [-5.69757829e-09 6.59152221e-10 -3.96347853e-10] [ 6.59152221e-10 -5.69757829e-09 3.96347853e-10] [-6.59152221e-10 5.69757829e-09 3.96347853e-10] [-5.69757829e-09 -6.59152221e-10 3.96347853e-10] [ 5.69757829e-09 6.59152221e-10 3.96347853e-10]] stress = [-2.27463260e-10 -2.27463260e-10 -2.35506341e-10 2.41696104e-25 3.85738123e-56 -9.29801743e-62] energy per atom = -21.442521538382497 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0