element(s): ['O', 'Si'] AFLOW prototype label: A2B_tI48_121_fij_j Parameter names: ['a', 'c/a', 'x1', 'x2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.2332', '0.89951479', '0.71687036', '0.35495678', '0.27080158', '0.56980927', '0.82271627', '0.80791471', '0.43718971', '0.79500142', '0.68171618'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.71687036 0. 0. ] [0.35495678 0.35495678 0.27080158] [0.56980927 0.82271627 0.80791471] [0.43718971 0.79500142 0.68171618]] spacegroup = 121 cell = [[9.2332, 0, 0], [0, 9.2332, 0], [0, 0, 8.3054]] ========================================= Step Time Energy fmax BFGS: 0 16:14:05 -220.819697 22.789207 BFGS: 1 16:14:06 -248.376174 19.959499 BFGS: 2 16:14:06 -268.166728 19.063506 BFGS: 3 16:14:06 -284.358330 16.782469 BFGS: 4 16:14:06 -301.048550 11.032331 BFGS: 5 16:14:07 -311.536612 8.368030 BFGS: 6 16:14:07 -319.562141 6.376701 BFGS: 7 16:14:07 -324.918394 4.089273 BFGS: 8 16:14:08 -329.216715 2.652958 BFGS: 9 16:14:08 -331.458939 3.430295 BFGS: 10 16:14:08 -332.905550 4.104566 BFGS: 11 16:14:08 -334.115740 4.606534 BFGS: 12 16:14:08 -335.263463 5.012839 BFGS: 13 16:14:09 -336.401133 5.359959 BFGS: 14 16:14:09 -337.543725 5.665959 BFGS: 15 16:14:09 -338.694653 5.943586 BFGS: 16 16:14:09 -339.852100 6.198771 BFGS: 17 16:14:09 -341.010730 6.429743 BFGS: 18 16:14:09 -342.165267 6.637948 BFGS: 19 16:14:09 -343.309364 6.822236 BFGS: 20 16:14:09 -344.436305 6.981124 BFGS: 21 16:14:10 -345.539584 7.113190 BFGS: 22 16:14:10 -346.613722 7.217426 BFGS: 23 16:14:10 -347.655212 7.293572 BFGS: 24 16:14:10 -348.663352 7.342361 BFGS: 25 16:14:10 -349.640664 7.365616 BFGS: 26 16:14:10 -350.592619 7.366147 BFGS: 27 16:14:10 -351.526697 7.428870 BFGS: 28 16:14:10 -352.451532 7.513501 BFGS: 29 16:14:11 -353.373953 7.583531 BFGS: 30 16:14:11 -354.302141 7.647940 BFGS: 31 16:14:11 -355.238165 7.701531 BFGS: 32 16:14:11 -356.185358 7.749101 BFGS: 33 16:14:11 -357.145386 7.792407 BFGS: 34 16:14:11 -358.118998 7.833142 BFGS: 35 16:14:11 -359.106336 7.872914 BFGS: 36 16:14:11 -360.108017 7.915502 BFGS: 37 16:14:12 -361.121308 7.957921 BFGS: 38 16:14:12 -362.134512 8.002738 BFGS: 39 16:14:12 -363.148196 8.050584 BFGS: 40 16:14:12 -364.162746 8.101062 BFGS: 41 16:14:12 -365.186957 8.155925 BFGS: 42 16:14:12 -366.235298 8.217221 BFGS: 43 16:14:12 -367.327179 8.295338 BFGS: 44 16:14:12 -368.489817 8.384812 BFGS: 45 16:14:12 -369.752501 8.484261 BFGS: 46 16:14:13 -371.156682 8.607328 BFGS: 47 16:14:13 -372.754071 8.760362 BFGS: 48 16:14:13 -374.605651 8.953981 BFGS: 49 16:14:13 -376.776822 9.180770 BFGS: 50 16:14:13 -379.347250 9.458604 BFGS: 51 16:14:13 -382.387025 9.785033 BFGS: 52 16:14:13 -385.981561 10.156510 BFGS: 53 16:14:13 -390.216758 10.556173 BFGS: 54 16:14:14 -395.135135 10.932035 BFGS: 55 16:14:14 -400.567358 11.153350 BFGS: 56 16:14:14 -405.396738 10.922651 BFGS: 57 16:14:14 -407.974052 10.489779 BFGS: 58 16:14:14 -409.665201 10.217139 BFGS: 59 16:14:14 -411.162499 10.043841 BFGS: 60 16:14:14 -412.599321 9.922506 BFGS: 61 16:14:14 -414.009650 9.841145 BFGS: 62 16:14:14 -415.404258 9.771343 BFGS: 63 16:14:15 -416.784332 9.706814 BFGS: 64 16:14:15 -418.153719 9.651076 BFGS: 65 16:14:15 -419.514774 9.611014 BFGS: 66 16:14:15 -420.868044 9.565579 BFGS: 67 16:14:15 -422.216492 9.524579 BFGS: 68 16:14:15 -423.562496 9.486483 BFGS: 69 16:14:15 -424.905755 9.450723 BFGS: 70 16:14:15 -426.247651 9.416877 BFGS: 71 16:14:15 -427.589375 9.384629 BFGS: 72 16:14:15 -428.931828 9.353740 BFGS: 73 16:14:16 -430.275964 9.327475 BFGS: 74 16:14:16 -431.626152 9.299070 BFGS: 75 16:14:16 -432.986459 9.268294 BFGS: 76 16:14:16 -434.368146 9.236712 BFGS: 77 16:14:16 -435.784388 9.206559 BFGS: 78 16:14:16 -437.249934 9.180810 BFGS: 79 16:14:16 -438.780271 9.160367 BFGS: 80 16:14:16 -440.390546 9.147481 BFGS: 81 16:14:16 -442.097657 9.143345 BFGS: 82 16:14:16 -443.919896 9.148433 BFGS: 83 16:14:17 -445.880088 9.165692 BFGS: 84 16:14:17 -448.009257 9.192837 BFGS: 85 16:14:17 -450.337281 9.235174 BFGS: 86 16:14:17 -452.903329 9.294565 BFGS: 87 16:14:17 -455.764397 9.359635 BFGS: 88 16:14:17 -459.000329 9.438983 BFGS: 89 16:14:17 -462.702336 9.531957 BFGS: 90 16:14:17 -466.958363 9.640459 BFGS: 91 16:14:17 -471.881154 9.759886 BFGS: 92 16:14:17 -477.604501 11.011731 BFGS: 93 16:14:17 -484.369079 12.801410 BFGS: 94 16:14:17 -491.777083 13.467321 BFGS: 95 16:14:18 -498.576383 10.290237 BFGS: 96 16:14:18 -501.193684 10.252402 BFGS: 97 16:14:18 -502.773261 10.165244 BFGS: 98 16:14:18 -504.216167 10.046505 BFGS: 99 16:14:18 -505.634289 9.902568 BFGS: 100 16:14:18 -507.056513 9.740053 BFGS: 101 16:14:18 -508.494393 9.564872 BFGS: 102 16:14:18 -509.955804 9.377248 BFGS: 103 16:14:18 -511.442965 9.180496 BFGS: 104 16:14:19 -512.959901 8.975252 BFGS: 105 16:14:19 -514.510420 8.759910 BFGS: 106 16:14:19 -516.097816 8.538672 BFGS: 107 16:14:19 -517.725137 8.317195 BFGS: 108 16:14:19 -519.391463 8.080068 BFGS: 109 16:14:19 -521.105789 7.834601 BFGS: 110 16:14:19 -522.865747 7.581825 BFGS: 111 16:14:19 -524.608306 7.331748 BFGS: 112 16:14:19 -526.337624 7.085193 BFGS: 113 16:14:20 -528.054432 6.845426 BFGS: 114 16:14:20 -529.762860 6.749555 BFGS: 115 16:14:20 -531.471553 6.727656 BFGS: 116 16:14:20 -533.180727 6.719599 BFGS: 117 16:14:20 -534.892304 6.725835 BFGS: 118 16:14:20 -536.617620 6.755108 BFGS: 119 16:14:20 -538.366375 6.810255 BFGS: 120 16:14:20 -540.157482 6.893363 BFGS: 121 16:14:20 -542.016983 7.006883 BFGS: 122 16:14:20 -543.980223 7.154684 BFGS: 123 16:14:21 -546.095408 7.342400 BFGS: 124 16:14:21 -548.429854 7.578266 BFGS: 125 16:14:21 -551.075358 7.872245 BFGS: 126 16:14:21 -554.155715 8.239820 BFGS: 127 16:14:21 -557.845702 8.693100 BFGS: 128 16:14:21 -562.358189 9.265708 BFGS: 129 16:14:21 -567.984144 9.971667 BFGS: 130 16:14:21 -575.048017 10.855186 BFGS: 131 16:14:21 -583.964051 11.953120 BFGS: 132 16:14:22 -594.903502 13.239655 BFGS: 133 16:14:22 -606.813366 14.499054 BFGS: 134 16:14:22 -619.592670 15.575911 BFGS: 135 16:14:22 -632.970500 16.176839 BFGS: 136 16:14:22 -646.374111 15.814787 BFGS: 137 16:14:22 -658.810486 13.675025 BFGS: 138 16:14:22 -668.686045 8.638276 BFGS: 139 16:14:22 -672.621055 6.644380 BFGS: 140 16:14:22 -674.083420 6.522801 BFGS: 141 16:14:22 -675.233298 6.373958 BFGS: 142 16:14:23 -676.310143 6.243758 BFGS: 143 16:14:23 -677.348734 6.115645 BFGS: 144 16:14:23 -678.369006 5.997039 BFGS: 145 16:14:23 -679.374396 5.882187 BFGS: 146 16:14:23 -680.377449 5.776908 BFGS: 147 16:14:23 -681.379267 5.682831 BFGS: 148 16:14:23 -682.385880 5.589068 BFGS: 149 16:14:23 -683.389411 5.490654 BFGS: 150 16:14:23 -684.392089 5.388801 BFGS: 151 16:14:23 -685.397485 5.285636 BFGS: 152 16:14:24 -686.407440 5.186595 BFGS: 153 16:14:24 -687.424544 5.084100 BFGS: 154 16:14:24 -688.449294 4.982423 BFGS: 155 16:14:24 -689.484511 4.882632 BFGS: 156 16:14:24 -690.530833 4.792774 BFGS: 157 16:14:24 -691.591284 4.775199 BFGS: 158 16:14:24 -692.663759 4.841453 BFGS: 159 16:14:24 -693.752554 4.916120 BFGS: 160 16:14:24 -694.853893 5.128519 BFGS: 161 16:14:25 -695.974347 5.322146 BFGS: 162 16:14:25 -697.105313 5.551586 BFGS: 163 16:14:25 -698.260354 5.732853 BFGS: 164 16:14:25 -699.416274 6.005717 BFGS: 165 16:14:25 -700.622017 5.805688 BFGS: 166 16:14:25 -701.809909 5.933826 BFGS: 167 16:14:25 -703.021395 6.172548 BFGS: 168 16:14:25 -704.238242 6.366551 BFGS: 169 16:14:25 -705.467662 6.585966 BFGS: 170 16:14:25 -706.705142 6.782852 BFGS: 171 16:14:25 -707.952955 6.989341 BFGS: 172 16:14:25 -709.209458 7.184165 BFGS: 173 16:14:26 -710.475105 7.377602 BFGS: 174 16:14:26 -711.748013 7.561557 BFGS: 175 16:14:26 -713.028594 7.744617 BFGS: 176 16:14:26 -714.316753 7.918840 BFGS: 177 16:14:26 -715.611327 8.089978 BFGS: 178 16:14:26 -716.912624 8.254524 BFGS: 179 16:14:26 -718.221225 8.415335 BFGS: 180 16:14:26 -719.537742 8.570340 BFGS: 181 16:14:26 -720.858631 8.715044 BFGS: 182 16:14:26 -722.183839 8.859305 BFGS: 183 16:14:26 -723.516547 8.996452 BFGS: 184 16:14:26 -724.852680 9.128671 BFGS: 185 16:14:26 -726.192886 9.256049 BFGS: 186 16:14:26 -727.539767 9.377412 BFGS: 187 16:14:26 -728.890612 9.494499 BFGS: 188 16:14:26 -730.246967 9.607357 BFGS: 189 16:14:26 -731.607780 9.713595 BFGS: 190 16:14:26 -732.974892 9.818549 BFGS: 191 16:14:26 -734.351649 9.920680 BFGS: 192 16:14:26 -735.733320 10.016967 BFGS: 193 16:14:26 -737.120318 10.110410 BFGS: 194 16:14:26 -738.513226 10.199183 BFGS: 195 16:14:27 -739.912618 10.284682 BFGS: 196 16:14:27 -741.318580 10.366437 BFGS: 197 16:14:27 -742.733477 10.446703 BFGS: 198 16:14:27 -744.153760 10.520185 BFGS: 199 16:14:27 -745.582978 10.592762 BFGS: 200 16:14:27 -747.018977 10.663600 BFGS: 201 16:14:27 -748.461050 10.729636 BFGS: 202 16:14:27 -749.908675 10.794430 BFGS: 203 16:14:27 -751.361649 10.855344 BFGS: 204 16:14:27 -752.819126 10.915021 BFGS: 205 16:14:27 -754.281143 10.971010 BFGS: 206 16:14:27 -755.745890 11.026702 BFGS: 207 16:14:27 -757.212451 11.079141 BFGS: 208 16:14:27 -758.678967 11.131753 BFGS: 209 16:14:27 -760.144141 11.180954 BFGS: 210 16:14:27 -761.606715 11.231148 BFGS: 211 16:14:27 -763.063856 11.280109 BFGS: 212 16:14:27 -764.512408 11.331829 BFGS: 213 16:14:27 -765.950677 11.381236 BFGS: 214 16:14:27 -767.371076 11.434453 BFGS: 215 16:14:27 -768.776284 11.487897 BFGS: 216 16:14:27 -770.167305 11.547534 BFGS: 217 16:14:27 -771.541852 11.606316 BFGS: 218 16:14:28 -772.899929 11.664416 BFGS: 219 16:14:28 -774.242275 11.725504 BFGS: 220 16:14:28 -775.568606 11.784270 BFGS: 221 16:14:28 -776.875401 11.849425 BFGS: 222 16:14:28 -778.165253 11.908804 BFGS: 223 16:14:28 -779.435063 11.976876 BFGS: 224 16:14:28 -780.685601 12.036872 BFGS: 225 16:14:28 -781.914650 12.104061 BFGS: 226 16:14:28 -783.122399 12.166883 BFGS: 227 16:14:28 -784.308115 12.236367 BFGS: 228 16:14:29 -785.471505 12.301138 BFGS: 229 16:14:29 -786.611503 12.373247 BFGS: 230 16:14:29 -787.728892 12.440583 BFGS: 231 16:14:29 -788.822995 12.514604 BFGS: 232 16:14:29 -789.894812 12.584426 BFGS: 233 16:14:29 -790.942416 12.662690 BFGS: 234 16:14:29 -791.969006 12.732457 BFGS: 235 16:14:29 -792.973678 12.812363 BFGS: 236 16:14:29 -793.957890 12.884333 BFGS: 237 16:14:29 -794.921101 12.967024 BFGS: 238 16:14:29 -795.863796 13.043143 BFGS: 239 16:14:29 -796.787218 13.125811 BFGS: 240 16:14:29 -797.693057 13.203739 BFGS: 241 16:14:29 -798.580587 13.288460 BFGS: 242 16:14:29 -799.451112 13.369169 BFGS: 243 16:14:29 -800.304866 13.457155 BFGS: 244 16:14:29 -801.143269 13.541007 BFGS: 245 16:14:29 -801.966641 13.633437 BFGS: 246 16:14:30 -802.776601 13.721358 BFGS: 247 16:14:30 -803.573564 13.819951 BFGS: 248 16:14:30 -804.359465 13.913264 BFGS: 249 16:14:30 -805.134843 14.020580 BFGS: 250 16:14:30 -805.902134 14.121117 BFGS: 251 16:14:30 -806.662058 14.241064 BFGS: 252 16:14:30 -807.417891 14.351313 BFGS: 253 16:14:30 -808.170634 14.490120 BFGS: 254 16:14:30 -808.925171 14.613402 BFGS: 255 16:14:30 -809.682726 14.781289 BFGS: 256 16:14:30 -810.450909 14.921550 BFGS: 257 16:14:30 -811.216253 15.133837 BFGS: 258 16:14:30 -811.927245 15.281996 BFGS: 259 16:14:30 -812.611952 15.514270 BFGS: 260 16:14:30 -813.254799 15.659100 BFGS: 261 16:14:30 -813.886208 15.906786 BFGS: 262 16:14:30 -814.487631 16.057513 BFGS: 263 16:14:30 -815.086393 16.304795 BFGS: 264 16:14:30 -815.669458 16.474054 BFGS: 265 16:14:30 -816.252555 16.707502 BFGS: 266 16:14:31 -816.828900 16.896417 BFGS: 267 16:14:31 -817.410011 17.122520 BFGS: 268 16:14:31 -817.989880 17.322972 BFGS: 269 16:14:31 -818.575821 17.542193 BFGS: 270 16:14:31 -819.163267 17.747043 BFGS: 271 16:14:31 -819.756946 17.961845 BFGS: 272 16:14:31 -820.354637 18.166467 BFGS: 273 16:14:31 -820.957990 18.376672 BFGS: 274 16:14:31 -821.565986 18.579496 BFGS: 275 16:14:31 -822.177844 18.782943 BFGS: 276 16:14:31 -822.794668 18.984947 BFGS: 277 16:14:31 -823.415862 19.182876 BFGS: 278 16:14:32 -824.041759 19.378031 BFGS: 279 16:14:32 -824.671270 19.570152 BFGS: 280 16:14:32 -825.304694 19.759967 BFGS: 281 16:14:32 -825.941865 19.944867 BFGS: 282 16:14:32 -826.583002 20.128569 BFGS: 283 16:14:32 -827.227835 20.303956 BFGS: 284 16:14:32 -827.875116 20.477839 BFGS: 285 16:14:32 -828.525205 20.644965 BFGS: 286 16:14:32 -829.178478 20.806363 BFGS: 287 16:14:32 -829.834033 20.966581 BFGS: 288 16:14:32 -830.493599 21.119248 BFGS: 289 16:14:32 -831.156425 21.265938 BFGS: 290 16:14:32 -831.823193 21.406671 BFGS: 291 16:14:32 -832.494128 21.539001 BFGS: 292 16:14:32 -833.168186 21.666832 BFGS: 293 16:14:32 -833.847434 21.785244 BFGS: 294 16:14:32 -834.530579 21.900346 BFGS: 295 16:14:32 -835.216155 21.997910 BFGS: 296 16:14:32 -835.905615 22.094143 BFGS: 297 16:14:32 -836.599385 22.174511 BFGS: 298 16:14:32 -837.298756 22.248947 BFGS: 299 16:14:33 -838.002116 22.304412 BFGS: 300 16:14:33 -838.711920 22.357748 BFGS: 301 16:14:33 -839.426055 22.388019 BFGS: 302 16:14:33 -840.148281 22.420104 BFGS: 303 16:14:33 -840.875688 22.418055 BFGS: 304 16:14:33 -841.612410 22.424852 BFGS: 305 16:14:33 -842.353779 22.388161 BFGS: 306 16:14:33 -843.105933 22.372082 BFGS: 307 16:14:33 -843.863084 22.294769 BFGS: 308 16:14:34 -844.632965 22.251610 BFGS: 309 16:14:34 -845.407410 22.128825 BFGS: 310 16:14:34 -846.196655 22.053441 BFGS: 311 16:14:34 -846.990440 21.906395 BFGS: 312 16:14:34 -847.800753 21.796414 BFGS: 313 16:14:34 -848.617057 21.659853 BFGS: 314 16:14:34 -849.450271 21.488407 BFGS: 315 16:14:34 -850.290171 21.292429 BFGS: 316 16:14:34 -851.149595 21.052502 BFGS: 317 16:14:34 -852.018129 20.777283 BFGS: 318 16:14:35 -852.905541 20.448653 BFGS: 319 16:14:35 -853.805910 20.084573 BFGS: 320 16:14:35 -854.725879 19.664722 BFGS: 321 16:14:35 -855.662117 19.192046 BFGS: 322 16:14:35 -856.619430 18.652407 BFGS: 323 16:14:35 -857.595620 18.038900 BFGS: 324 16:14:35 -858.593512 17.354384 BFGS: 325 16:14:35 -859.612742 16.598331 BFGS: 326 16:14:35 -860.656295 15.852316 BFGS: 327 16:14:35 -861.724106 15.024713 BFGS: 328 16:14:35 -862.815294 14.131809 BFGS: 329 16:14:35 -863.928271 13.167530 BFGS: 330 16:14:35 -865.064511 12.146976 BFGS: 331 16:14:35 -866.220063 11.085845 BFGS: 332 16:14:35 -867.394445 10.021751 BFGS: 333 16:14:35 -868.582875 8.990177 BFGS: 334 16:14:35 -869.782070 8.042847 BFGS: 335 16:14:35 -871.026965 7.152316 BFGS: 336 16:14:35 -872.391025 6.324441 BFGS: 337 16:14:36 -873.954178 5.545556 BFGS: 338 16:14:36 -875.807268 4.847035 BFGS: 339 16:14:36 -878.034660 4.250262 BFGS: 340 16:14:36 -880.715828 5.029062 BFGS: 341 16:14:36 -883.897430 6.628498 BFGS: 342 16:14:36 -887.634290 8.182575 BFGS: 343 16:14:36 -891.908299 9.652817 BFGS: 344 16:14:36 -896.664826 11.054379 BFGS: 345 16:14:36 -901.651633 12.352264 BFGS: 346 16:14:36 -906.310126 13.507406 BFGS: 347 16:14:37 -910.207964 14.506186 BFGS: 348 16:14:37 -913.074845 15.300604 BFGS: 349 16:14:37 -914.970855 15.838267 BFGS: 350 16:14:37 -916.402761 16.183788 BFGS: 351 16:14:37 -917.657702 16.393269 BFGS: 352 16:14:37 -918.908001 16.552663 BFGS: 353 16:14:38 -920.144693 16.666310 BFGS: 354 16:14:38 -921.432232 16.781234 BFGS: 355 16:14:38 -922.714941 16.873855 BFGS: 356 16:14:38 -924.054630 16.971539 BFGS: 357 16:14:38 -925.391872 17.072444 BFGS: 358 16:14:38 -926.774955 17.173223 BFGS: 359 16:14:39 -928.164309 17.295796 BFGS: 360 16:14:39 -929.580956 17.403252 BFGS: 361 16:14:39 -931.009866 17.514047 BFGS: 362 16:14:39 -932.455471 17.628145 BFGS: 363 16:14:39 -933.911542 17.750133 BFGS: 364 16:14:39 -935.376631 17.874261 BFGS: 365 16:14:39 -936.847560 17.993066 BFGS: 366 16:14:39 -938.322776 18.111283 BFGS: 367 16:14:40 -939.802151 18.243842 BFGS: 368 16:14:40 -941.280856 18.370736 BFGS: 369 16:14:40 -942.760058 18.486589 BFGS: 370 16:14:40 -944.234208 18.606184 BFGS: 371 16:14:40 -945.702207 18.715072 BFGS: 372 16:14:40 -947.162799 18.827159 BFGS: 373 16:14:40 -948.613795 18.926663 BFGS: 374 16:14:40 -950.053271 19.025210 BFGS: 375 16:14:41 -951.479874 19.115633 BFGS: 376 16:14:41 -952.889837 19.199411 BFGS: 377 16:14:41 -954.283709 19.282522 BFGS: 378 16:14:41 -955.659049 19.350841 BFGS: 379 16:14:41 -957.014562 19.411299 BFGS: 380 16:14:42 -958.349054 19.461884 BFGS: 381 16:14:42 -959.661646 19.503087 BFGS: 382 16:14:42 -960.951580 19.534555 BFGS: 383 16:14:42 -962.218442 19.556151 BFGS: 384 16:14:42 -963.462345 19.572855 BFGS: 385 16:14:42 -964.681718 19.578613 BFGS: 386 16:14:43 -965.876976 19.568457 BFGS: 387 16:14:43 -967.049594 19.546716 BFGS: 388 16:14:43 -968.198486 19.514091 BFGS: 389 16:14:43 -969.324639 19.470409 BFGS: 390 16:14:43 -970.427952 19.416354 BFGS: 391 16:14:44 -971.509225 19.357341 BFGS: 392 16:14:44 -972.568859 19.279596 BFGS: 393 16:14:44 -973.608927 19.199436 BFGS: 394 16:14:44 -974.628743 19.110818 BFGS: 395 16:14:44 -975.629361 19.000831 BFGS: 396 16:14:45 -976.612264 18.880909 BFGS: 397 16:14:45 -977.578806 18.755547 BFGS: 398 16:14:45 -978.529639 18.621830 BFGS: 399 16:14:45 -979.466478 18.473882 BFGS: 400 16:14:45 -980.389481 18.315661 BFGS: 401 16:14:45 -981.299771 18.149069 BFGS: 402 16:14:46 -982.198451 17.973932 BFGS: 403 16:14:46 -983.086392 17.791008 BFGS: 404 16:14:46 -983.964953 17.606066 BFGS: 405 16:14:46 -984.834522 17.408176 BFGS: 406 16:14:46 -985.696308 17.350756 BFGS: 407 16:14:47 -986.551395 17.427987 BFGS: 408 16:14:47 -987.400578 17.500893 BFGS: 409 16:14:47 -988.244857 17.569387 BFGS: 410 16:14:47 -989.085210 17.635807 BFGS: 411 16:14:47 -989.922274 17.695218 BFGS: 412 16:14:48 -990.756765 17.750381 BFGS: 413 16:14:48 -991.590284 17.801423 BFGS: 414 16:14:48 -992.422962 17.848237 BFGS: 415 16:14:48 -993.256131 17.890758 BFGS: 416 16:14:49 -994.090160 17.929221 BFGS: 417 16:14:49 -994.926372 17.963856 BFGS: 418 16:14:49 -995.765186 17.993238 BFGS: 419 16:14:49 -996.607385 18.022511 BFGS: 420 16:14:49 -997.453926 18.048996 BFGS: 421 16:14:50 -998.305970 18.073443 BFGS: 422 16:14:50 -999.163728 18.096764 BFGS: 423 16:14:50 -1000.028899 18.120177 BFGS: 424 16:14:50 -1000.901686 18.145916 BFGS: 425 16:14:50 -1001.782925 18.171069 BFGS: 426 16:14:51 -1002.673438 18.198474 BFGS: 427 16:14:51 -1003.573842 18.230163 BFGS: 428 16:14:51 -1004.484605 18.266153 BFGS: 429 16:14:51 -1005.406259 18.307279 BFGS: 430 16:14:51 -1006.338996 18.354186 BFGS: 431 16:14:52 -1007.282882 18.407338 BFGS: 432 16:14:52 -1008.237975 18.467541 BFGS: 433 16:14:52 -1009.203625 18.534661 BFGS: 434 16:14:52 -1010.179550 18.610128 BFGS: 435 16:14:52 -1011.164547 18.694908 BFGS: 436 16:14:53 -1012.157341 18.782905 BFGS: 437 16:14:53 -1013.156834 18.877425 BFGS: 438 16:14:53 -1014.161576 19.121942 BFGS: 439 16:14:53 -1015.170276 19.588304 BFGS: 440 16:14:53 -1016.181675 20.056613 BFGS: 441 16:14:54 -1017.194734 20.526103 BFGS: 442 16:14:54 -1018.208562 20.995987 BFGS: 443 16:14:54 -1019.222961 21.466150 BFGS: 444 16:14:54 -1020.236857 21.936109 BFGS: 445 16:14:54 -1021.249094 22.404046 BFGS: 446 16:14:55 -1022.259702 22.871107 BFGS: 447 16:14:55 -1023.268307 23.344327 BFGS: 448 16:14:55 -1024.276357 23.809770 BFGS: 449 16:14:55 -1025.281658 24.270612 BFGS: 450 16:14:55 -1026.285886 24.732607 BFGS: 451 16:14:56 -1027.288931 25.190259 BFGS: 452 16:14:56 -1028.289976 25.647990 BFGS: 453 16:14:56 -1029.289516 26.103092 BFGS: 454 16:14:56 -1030.288614 26.562879 BFGS: 455 16:14:57 -1031.286275 27.014070 BFGS: 456 16:14:57 -1032.284005 27.467657 BFGS: 457 16:14:57 -1033.279897 27.917160 BFGS: 458 16:14:57 -1034.277059 28.370224 BFGS: 459 16:14:57 -1035.272690 28.816338 BFGS: 460 16:14:58 -1036.269849 29.268062 BFGS: 461 16:14:58 -1037.265106 29.710911 BFGS: 462 16:14:58 -1038.262118 30.161401 BFGS: 463 16:14:58 -1039.257204 30.602196 BFGS: 464 16:14:58 -1040.254464 31.053230 BFGS: 465 16:14:59 -1041.249658 31.491339 BFGS: 466 16:14:59 -1042.247851 31.943191 BFGS: 467 16:14:59 -1043.243710 32.379330 BFGS: 468 16:14:59 -1044.242854 32.830505 BFGS: 469 16:14:59 -1045.239560 33.266623 BFGS: 470 16:15:00 -1046.239446 33.715818 BFGS: 471 16:15:00 -1047.238266 34.154369 BFGS: 472 16:15:00 -1048.239082 34.602661 BFGS: 473 16:15:00 -1049.238958 35.040442 BFGS: 474 16:15:00 -1050.240766 35.486004 BFGS: 475 16:15:01 -1051.242087 35.924524 BFGS: 476 16:15:01 -1052.245395 36.369397 BFGS: 477 16:15:01 -1053.248534 36.808572 BFGS: 478 16:15:01 -1054.253624 37.253364 BFGS: 479 16:15:02 -1055.259132 37.694483 BFGS: 480 16:15:02 -1056.265889 38.139178 BFGS: 481 16:15:02 -1057.273331 38.580661 BFGS: 482 16:15:02 -1058.281400 39.023376 BFGS: 483 16:15:02 -1059.290658 39.466285 BFGS: 484 16:15:03 -1060.301100 39.910463 BFGS: 485 16:15:03 -1061.312411 40.354255 BFGS: 486 16:15:03 -1062.324930 40.799517 BFGS: 487 16:15:03 -1063.338587 41.244461 BFGS: 488 16:15:04 -1064.352641 41.693193 BFGS: 489 16:15:04 -1065.368495 42.140381 BFGS: 490 16:15:04 -1066.385854 42.591810 BFGS: 491 16:15:04 -1067.403770 43.037479 BFGS: 492 16:15:04 -1068.422569 43.489666 BFGS: 493 16:15:05 -1069.441934 43.936538 BFGS: 494 16:15:05 -1070.463823 44.393005 BFGS: 495 16:15:05 -1071.485136 44.841354 BFGS: 496 16:15:06 -1072.509665 45.302143 BFGS: 497 16:15:06 -1073.533107 45.751564 BFGS: 498 16:15:06 -1074.560120 46.216987 BFGS: 499 16:15:06 -1075.585316 46.667229 BFGS: 500 16:15:06 -1076.615729 47.139936 BFGS: 501 16:15:06 -1077.642116 47.589335 BFGS: 502 16:15:07 -1078.676134 48.069985 BFGS: 503 16:15:07 -1079.704011 48.518884 BFGS: 504 16:15:07 -1080.741541 49.009135 BFGS: 505 16:15:07 -1081.771071 49.457404 BFGS: 506 16:15:07 -1082.812949 49.959905 BFGS: 507 16:15:07 -1083.845816 50.410590 BFGS: 508 16:15:07 -1084.891645 50.917857 BFGS: 509 16:15:07 -1085.927599 51.373736 BFGS: 510 16:15:07 -1086.977894 51.885200 BFGS: 511 16:15:07 -1088.018051 52.348181 BFGS: 512 16:15:07 -1089.072724 52.860724 BFGS: 513 16:15:07 -1090.119371 53.333160 BFGS: 514 16:15:07 -1091.179689 53.847745 BFGS: 515 16:15:08 -1092.234105 54.333211 BFGS: 516 16:15:08 -1093.300751 54.848185 BFGS: 517 16:15:08 -1094.364445 55.344457 BFGS: 518 16:15:08 -1095.440405 55.859394 BFGS: 519 16:15:08 -1096.514903 56.365264 BFGS: 520 16:15:08 -1097.604417 56.884808 BFGS: 521 16:15:08 -1098.692322 57.397184 BFGS: 522 16:15:09 -1099.798084 57.921584 BFGS: 523 16:15:09 -1100.902927 58.440770 BFGS: 524 16:15:09 -1102.027587 58.966830 BFGS: 525 16:15:09 -1103.151575 59.488950 BFGS: 526 16:15:09 -1104.300965 60.012594 BFGS: 527 16:15:10 -1105.445173 60.541063 BFGS: 528 16:15:10 -1106.623832 61.056979 BFGS: 529 16:15:10 -1107.793939 61.588199 BFGS: 530 16:15:10 -1109.010245 62.089342 BFGS: 531 16:15:10 -1110.209090 62.621095 BFGS: 532 16:15:10 -1111.469164 63.098838 BFGS: 533 16:15:10 -1112.702867 63.625145 BFGS: 534 16:15:10 -1114.008413 64.071004 BFGS: 535 16:15:10 -1115.284847 64.577415 BFGS: 536 16:15:10 -1116.635731 64.993313 BFGS: 537 16:15:10 -1117.971669 65.456750 BFGS: 538 16:15:10 -1119.376977 65.823762 BFGS: 539 16:15:11 -1120.781696 66.222767 BFGS: 540 16:15:11 -1122.248691 66.512571 BFGS: 541 16:15:11 -1123.723194 66.826917 BFGS: 542 16:15:11 -1125.259507 67.002339 BFGS: 543 16:15:11 -1126.809898 67.186567 BFGS: 544 16:15:11 -1128.426375 67.189441 BFGS: 545 16:15:11 -1130.075400 67.174963 BFGS: 546 16:15:12 -1131.805892 66.909499 BFGS: 547 16:15:12 -1133.605678 66.604034 BFGS: 548 16:15:12 -1135.549236 65.925822 BFGS: 549 16:15:12 -1137.660318 65.151069 BFGS: 550 16:15:12 -1140.088991 63.795670 BFGS: 551 16:15:13 -1142.923267 62.201804 BFGS: 552 16:15:13 -1146.503873 59.604511 BFGS: 553 16:15:13 -1151.233280 56.160001 BFGS: 554 16:15:13 -1155.906005 52.347783 BFGS: 555 16:15:13 -1160.563170 48.850521 BFGS: 556 16:15:14 -1165.409988 45.235731 BFGS: 557 16:15:14 -1170.627180 41.524493 BFGS: 558 16:15:14 -1176.319398 37.420498 BFGS: 559 16:15:14 -1182.620203 32.765327 BFGS: 560 16:15:14 -1189.440146 27.385560 BFGS: 561 16:15:15 -1194.773418 22.966159 BFGS: 562 16:15:15 -1199.180956 19.680519 BFGS: 563 16:15:15 -1202.967076 19.004833 BFGS: 564 16:15:15 -1206.307618 18.393126 BFGS: 565 16:15:15 -1209.331484 17.824675 BFGS: 566 16:15:16 -1212.111005 17.285400 BFGS: 567 16:15:16 -1214.692746 16.767090 BFGS: 568 16:15:16 -1217.107090 16.265249 BFGS: 569 16:15:16 -1219.371523 15.768749 BFGS: 570 16:15:16 -1221.494433 15.281959 BFGS: 571 16:15:17 -1223.488596 14.797245 BFGS: 572 16:15:17 -1225.368168 14.313410 BFGS: 573 16:15:17 -1227.127831 13.818412 BFGS: 574 16:15:17 -1228.771423 13.315198 BFGS: 575 16:15:17 -1230.290993 12.798915 BFGS: 576 16:15:18 -1231.680308 12.265757 BFGS: 577 16:15:18 -1232.934612 11.710714 BFGS: 578 16:15:18 -1234.046159 11.129091 BFGS: 579 16:15:18 -1235.001551 10.507095 BFGS: 580 16:15:18 -1235.784759 9.837531 BFGS: 581 16:15:19 -1236.384587 9.085884 BFGS: 582 16:15:19 -1236.750515 8.352630 BFGS: 583 16:15:19 -1236.982141 8.270007 BFGS: 584 16:15:19 -1237.555620 7.531742 BFGS: 585 16:15:20 -1237.912018 7.367201 BFGS: 586 16:15:20 -1238.156355 7.453452 BFGS: 587 16:15:20 -1238.307828 7.645932 BFGS: 588 16:15:20 -1238.361112 7.637360 BFGS: 589 16:15:20 -1238.419918 7.505000 BFGS: 590 16:15:21 -1238.439749 7.270644 BFGS: 591 16:15:21 -1238.461462 6.779628 BFGS: 592 16:15:21 -1238.464642 6.671003 BFGS: 593 16:15:21 -1238.466315 6.643621 BFGS: 594 16:15:21 -1238.467535 6.654955 BFGS: 595 16:15:22 -1238.468847 6.717244 BFGS: 596 16:15:22 -1238.469678 6.789313 BFGS: 597 16:15:22 -1238.470127 6.842287 BFGS: 598 16:15:22 -1238.470357 6.870375 BFGS: 599 16:15:23 -1238.470518 6.889654 BFGS: 600 16:15:23 -1238.470677 6.902708 BFGS: 601 16:15:23 -1238.470919 6.914847 BFGS: 602 16:15:23 -1238.471130 6.917495 BFGS: 603 16:15:23 -1238.471247 6.912195 BFGS: 604 16:15:24 -1238.471295 6.907185 BFGS: 605 16:15:24 -1238.471321 6.904376 BFGS: 606 16:15:24 -1238.471335 6.904039 BFGS: 607 16:15:24 -1238.471344 6.905405 BFGS: 608 16:15:25 -1238.471348 6.907359 BFGS: 609 16:15:25 -1238.471350 6.909243 BFGS: 610 16:15:25 -1238.471351 6.910443 BFGS: 611 16:15:25 -1238.471351 6.911433 BFGS: 612 16:15:26 -1238.471351 6.911731 BFGS: 613 16:15:26 -1238.471351 6.912365 BFGS: 614 16:15:26 -1238.471352 6.912685 BFGS: 615 16:15:26 -1238.471352 6.913614 BFGS: 616 16:15:26 -1238.471354 6.914855 BFGS: 617 16:15:26 -1238.471360 6.917018 BFGS: 618 16:15:26 -1238.471373 6.920419 BFGS: 619 16:15:27 -1238.471409 6.925983 BFGS: 620 16:15:27 -1238.471502 6.934955 BFGS: 621 16:15:27 -1238.471746 6.949509 BFGS: 622 16:15:27 -1238.472386 6.973086 BFGS: 623 16:15:27 -1238.474060 7.011349 BFGS: 624 16:15:28 -1238.478448 7.073522 BFGS: 625 16:15:28 -1238.489946 7.174791 BFGS: 626 16:15:28 -1238.520244 7.341862 BFGS: 627 16:15:28 -1238.599570 7.610568 BFGS: 628 16:15:29 -1238.801592 8.045888 BFGS: 629 16:15:29 -1239.347499 8.767871 BFGS: 630 16:15:29 -1240.269347 9.399444 BFGS: 631 16:15:29 -1241.587094 9.811466 BFGS: 632 16:15:29 -1243.345076 9.950175 BFGS: 633 16:15:30 -1245.494577 9.728961 BFGS: 634 16:15:30 -1248.020708 9.027541 BFGS: 635 16:15:30 -1250.884111 7.571187 BFGS: 636 16:15:30 -1253.581946 5.206307 BFGS: 637 16:15:30 -1255.694987 2.402793 BFGS: 638 16:15:31 -1256.245768 1.496764 BFGS: 639 16:15:31 -1256.365979 0.375949 BFGS: 640 16:15:31 -1256.372181 0.149019 BFGS: 641 16:15:31 -1256.373390 0.017156 BFGS: 642 16:15:32 -1256.373407 0.002458 BFGS: 643 16:15:32 -1256.373407 0.001005 BFGS: 644 16:15:32 -1256.373407 0.000187 BFGS: 645 16:15:32 -1256.373407 0.000009 BFGS: 646 16:15:33 -1256.373407 0.000002 BFGS: 647 16:15:33 -1256.373407 0.000001 BFGS: 648 16:15:33 -1256.373407 0.000000 BFGS: 649 16:15:33 -1256.373407 0.000000 BFGS: 650 16:15:34 -1256.373407 0.000000 BFGS: 651 16:15:34 -1256.373407 0.000000 BFGS: 652 16:15:34 -1256.373407 0.000000 BFGS: 653 16:15:34 -1256.373407 0.000000 Minimization converged after 653 steps. Maximum force component: 6.113898561466876e-09 eV/Angstrom Maximum stress component: 1.7885179915422223e-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 = [[5.95163136e-01 8.20202938e-31 1.73385186e-32] [4.04836864e-01 0.00000000e+00 0.00000000e+00] [1.00000000e+00 4.04836864e-01 6.10175868e-32] [1.00000000e+00 5.95163136e-01 0.00000000e+00] [9.51631357e-02 5.00000000e-01 5.00000000e-01] [9.04836864e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 9.04836864e-01 5.00000000e-01] [5.00000000e-01 9.51631357e-02 5.00000000e-01] [1.03237858e-01 1.03237858e-01 2.45779356e-12] [8.96762142e-01 8.96762142e-01 2.45781783e-12] [1.03237858e-01 8.96762142e-01 1.00000000e+00] [8.96762142e-01 1.03237858e-01 1.00000000e+00] [6.03237858e-01 6.03237858e-01 5.00000000e-01] [3.96762142e-01 3.96762142e-01 5.00000000e-01] [6.03237858e-01 3.96762142e-01 5.00000000e-01] [3.96762142e-01 6.03237858e-01 5.00000000e-01] [3.02437164e-01 8.34138148e-01 1.00000000e+00] [6.97562836e-01 1.65861852e-01 1.00000000e+00] [8.34138148e-01 6.97562836e-01 2.21949325e-12] [1.65861852e-01 3.02437164e-01 2.21952522e-12] [6.97562836e-01 8.34138148e-01 2.21951667e-12] [3.02437164e-01 1.65861852e-01 2.21947174e-12] [1.65861852e-01 6.97562836e-01 1.00000000e+00] [8.34138148e-01 3.02437164e-01 1.00000000e+00] [8.02437164e-01 3.34138148e-01 5.00000000e-01] [1.97562836e-01 6.65861852e-01 5.00000000e-01] [3.34138148e-01 1.97562836e-01 5.00000000e-01] [6.65861852e-01 8.02437164e-01 5.00000000e-01] [1.97562836e-01 3.34138148e-01 5.00000000e-01] [8.02437164e-01 6.65861852e-01 5.00000000e-01] [6.65861852e-01 1.97562836e-01 5.00000000e-01] [3.34138148e-01 8.02437164e-01 5.00000000e-01] [2.45952079e-01 1.00000000e+00 7.17625512e-01] [7.54047921e-01 5.54484006e-14 7.17625512e-01] [1.00000000e+00 7.54047921e-01 2.82374488e-01] [5.49745183e-14 2.45952079e-01 2.82374488e-01] [7.54047921e-01 1.00000000e+00 2.82374488e-01] [2.45952079e-01 5.54354558e-14 2.82374488e-01] [5.49801398e-14 7.54047921e-01 7.17625512e-01] [1.00000000e+00 2.45952079e-01 7.17625512e-01] [7.45952079e-01 5.00000000e-01 2.17625512e-01] [2.54047921e-01 5.00000000e-01 2.17625512e-01] [5.00000000e-01 2.54047921e-01 7.82374488e-01] [5.00000000e-01 7.45952079e-01 7.82374488e-01] [2.54047921e-01 5.00000000e-01 7.82374488e-01] [7.45952079e-01 5.00000000e-01 7.82374488e-01] [5.00000000e-01 2.54047921e-01 2.17625512e-01] [5.00000000e-01 7.45952079e-01 2.17625512e-01]] cellpar = Cell([[6.335292931819175, 3.125533287958845e-35, 1.679366791738893e-36], [-1.9016744893625907e-34, 6.335292931819225, 1.6259916289730075e-17], [-1.2500659967090806e-34, 1.7104500723849248e-17, 4.759779117881464]]) forces = [[ 6.11389856e-09 -7.99626387e-29 1.41545032e-45] [-6.11389856e-09 1.59925277e-28 -1.21022132e-45] [ 1.37435785e-29 -6.11389856e-09 -1.56916941e-26] [-9.99532983e-30 6.11389856e-09 1.56916941e-26] [ 6.11389856e-09 -7.99626387e-29 9.38700916e-31] [-6.11389856e-09 1.59925277e-28 -1.21022132e-45] [ 1.83521821e-43 -6.11389856e-09 -1.56935715e-26] [-1.83521821e-43 6.11389856e-09 1.56899341e-26] [-3.29277165e-09 -3.29277165e-09 -3.29871046e-09] [ 3.29277165e-09 3.29277165e-09 -3.29871046e-09] [-3.29277165e-09 3.29277165e-09 3.29871046e-09] [ 3.29277165e-09 -3.29277165e-09 3.29871046e-09] [-3.29277165e-09 -3.29277165e-09 -3.29871046e-09] [ 3.29277165e-09 3.29277165e-09 -3.29871046e-09] [-3.29277165e-09 3.29277165e-09 3.29871046e-09] [ 3.29277165e-09 -3.29277165e-09 3.29871046e-09] [-1.85057265e-09 2.46207502e-10 2.46589947e-09] [ 1.85057265e-09 -2.46207502e-10 2.46589947e-09] [ 2.46207502e-10 1.85057265e-09 -2.46589947e-09] [-2.46207502e-10 -1.85057265e-09 -2.46589947e-09] [ 1.85057265e-09 2.46207502e-10 -2.46589947e-09] [-1.85057265e-09 -2.46207502e-10 -2.46589947e-09] [-2.46207502e-10 1.85057265e-09 2.46589947e-09] [ 2.46207502e-10 -1.85057265e-09 2.46589947e-09] [-1.85057265e-09 2.46207502e-10 2.46589947e-09] [ 1.85057265e-09 -2.46207502e-10 2.46589947e-09] [ 2.46207502e-10 1.85057265e-09 -2.46589947e-09] [-2.46207502e-10 -1.85057265e-09 -2.46589947e-09] [ 1.85057265e-09 2.46207502e-10 -2.46589947e-09] [-1.85057265e-09 -2.46207502e-10 -2.46589947e-09] [-2.46207502e-10 1.85057265e-09 2.46589947e-09] [ 2.46207502e-10 -1.85057265e-09 2.46589947e-09] [ 4.96461044e-10 6.41943352e-10 -1.96381115e-09] [-4.96461044e-10 -6.41943352e-10 -1.96381115e-09] [ 6.41943352e-10 -4.96461044e-10 1.96381115e-09] [-6.41943352e-10 4.96461044e-10 1.96381115e-09] [-4.96461044e-10 6.41943352e-10 1.96381115e-09] [ 4.96461044e-10 -6.41943352e-10 1.96381115e-09] [-6.41943352e-10 -4.96461044e-10 -1.96381115e-09] [ 6.41943352e-10 4.96461044e-10 -1.96381115e-09] [ 4.96461044e-10 6.41943352e-10 -1.96381115e-09] [-4.96461044e-10 -6.41943352e-10 -1.96381115e-09] [ 6.41943352e-10 -4.96461044e-10 1.96381115e-09] [-6.41943352e-10 4.96461044e-10 1.96381115e-09] [-4.96461044e-10 6.41943352e-10 1.96381115e-09] [ 4.96461044e-10 -6.41943352e-10 1.96381115e-09] [-6.41943352e-10 -4.96461044e-10 -1.96381115e-09] [ 6.41943352e-10 4.96461044e-10 -1.96381115e-09]] stress = [ 1.28042391e-10 1.28042391e-10 -1.78851799e-10 3.23034870e-26 6.01421820e-45 -1.51789744e-60] energy per atom = -26.174445987561885 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_tI48_121_fij_j, while relaxed is A2B_tI48_139_hil_n. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.