element(s): ['O', 'Si'] AFLOW prototype label: A2B_tI48_121_2ij_fi Parameter names: ['a', 'c/a', 'x1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.9556', '0.39637686', '0.15445561', '0.42048389', '0.6672946', '0.26609614', '0.98156786', '0.30021946', '0.2710218', '0.22266968', '0.92485531', '0.18977244'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.42048389 0.42048389 0.6672946 ] [0.26609614 0.26609614 0.98156786] [0.22266968 0.92485531 0.18977244] [0.15445561 0. 0. ] [0.30021946 0.30021946 0.2710218 ]] spacegroup = 121 cell = [[12.9556, 0, 0], [0, 12.9556, 0], [0, 0, 5.1353]] ========================================= Step Time Energy fmax BFGS: 0 17:12:41 -246.064635 23.257315 BFGS: 1 17:12:42 -277.141551 20.788277 BFGS: 2 17:12:42 -300.537847 13.811894 BFGS: 3 17:12:43 -311.499790 17.102414 BFGS: 4 17:12:44 -324.716371 8.265283 BFGS: 5 17:12:45 -330.942223 6.233201 BFGS: 6 17:12:46 -336.481192 5.288250 BFGS: 7 17:12:46 -340.134663 3.981350 BFGS: 8 17:12:47 -343.341174 4.338799 BFGS: 9 17:12:49 -346.016546 4.981855 BFGS: 10 17:12:50 -348.437156 5.433221 BFGS: 11 17:12:50 -350.648240 5.728653 BFGS: 12 17:12:51 -352.640806 5.876568 BFGS: 13 17:12:51 -354.434722 5.899620 BFGS: 14 17:12:52 -356.088870 5.845365 BFGS: 15 17:12:52 -357.658681 5.764428 BFGS: 16 17:12:53 -359.180579 5.782771 BFGS: 17 17:12:53 -360.664147 5.766442 BFGS: 18 17:12:53 -362.112185 5.720347 BFGS: 19 17:12:54 -363.522408 5.655495 BFGS: 20 17:12:54 -364.891609 5.578081 BFGS: 21 17:12:55 -366.215385 5.496183 BFGS: 22 17:12:55 -367.489084 5.409255 BFGS: 23 17:12:56 -368.709269 5.315166 BFGS: 24 17:12:57 -369.867320 5.221365 BFGS: 25 17:12:58 -370.971530 5.132372 BFGS: 26 17:12:58 -372.034113 5.048355 BFGS: 27 17:12:59 -373.071350 4.972275 BFGS: 28 17:12:59 -374.097515 4.905507 BFGS: 29 17:13:00 -375.123244 4.847071 BFGS: 30 17:13:00 -376.154224 4.803111 BFGS: 31 17:13:01 -377.195137 4.761049 BFGS: 32 17:13:01 -378.247363 4.728474 BFGS: 33 17:13:02 -379.307048 4.698100 BFGS: 34 17:13:02 -380.376250 4.668624 BFGS: 35 17:13:03 -381.452744 4.641708 BFGS: 36 17:13:04 -382.535521 4.617249 BFGS: 37 17:13:04 -383.623283 4.593726 BFGS: 38 17:13:05 -384.714472 4.570846 BFGS: 39 17:13:06 -385.808210 4.551605 BFGS: 40 17:13:06 -386.902245 4.529498 BFGS: 41 17:13:07 -387.997017 4.506995 BFGS: 42 17:13:07 -389.091363 4.484213 BFGS: 43 17:13:08 -390.184958 4.453385 BFGS: 44 17:13:08 -391.288092 4.432862 BFGS: 45 17:13:08 -392.389355 4.412219 BFGS: 46 17:13:09 -393.484365 4.390373 BFGS: 47 17:13:09 -394.566153 4.372185 BFGS: 48 17:13:10 -395.627850 4.344718 BFGS: 49 17:13:10 -396.662967 4.319543 BFGS: 50 17:13:10 -397.666904 4.289850 BFGS: 51 17:13:11 -398.638494 4.258249 BFGS: 52 17:13:12 -399.577892 4.225112 BFGS: 53 17:13:13 -400.486736 4.190883 BFGS: 54 17:13:13 -401.367493 4.156033 BFGS: 55 17:13:14 -402.222967 4.120997 BFGS: 56 17:13:14 -403.055933 4.088639 BFGS: 57 17:13:15 -403.869127 4.054035 BFGS: 58 17:13:15 -404.664243 4.020242 BFGS: 59 17:13:15 -405.443679 3.995220 BFGS: 60 17:13:16 -406.206876 3.962103 BFGS: 61 17:13:16 -406.957082 3.938915 BFGS: 62 17:13:17 -407.693375 3.931583 BFGS: 63 17:13:17 -408.417719 3.925811 BFGS: 64 17:13:17 -409.131929 3.920903 BFGS: 65 17:13:17 -409.836051 3.915527 BFGS: 66 17:13:18 -410.530462 3.909689 BFGS: 67 17:13:18 -411.215424 3.903093 BFGS: 68 17:13:18 -411.891247 3.895775 BFGS: 69 17:13:19 -412.558248 3.887847 BFGS: 70 17:13:19 -413.216776 3.879571 BFGS: 71 17:13:19 -413.867222 3.871306 BFGS: 72 17:13:19 -414.510025 3.863499 BFGS: 73 17:13:20 -415.145672 3.856660 BFGS: 74 17:13:20 -415.774705 3.851346 BFGS: 75 17:13:20 -416.397715 3.848137 BFGS: 76 17:13:20 -417.015340 3.847624 BFGS: 77 17:13:21 -417.628260 3.850392 BFGS: 78 17:13:21 -418.237191 3.857010 BFGS: 79 17:13:21 -418.842936 3.869066 BFGS: 80 17:13:21 -419.446062 3.884586 BFGS: 81 17:13:22 -420.047616 3.905727 BFGS: 82 17:13:22 -420.648296 3.932678 BFGS: 83 17:13:22 -421.249042 3.969000 BFGS: 84 17:13:23 -421.848353 4.007259 BFGS: 85 17:13:23 -422.449553 4.053279 BFGS: 86 17:13:23 -423.052925 4.106336 BFGS: 87 17:13:23 -423.658917 4.166541 BFGS: 88 17:13:24 -424.267730 4.233797 BFGS: 89 17:13:24 -424.879213 4.307830 BFGS: 90 17:13:24 -425.493050 4.387603 BFGS: 91 17:13:24 -426.112999 4.478277 BFGS: 92 17:13:25 -426.738471 4.576412 BFGS: 93 17:13:25 -427.373048 4.685121 BFGS: 94 17:13:25 -428.023985 4.804419 BFGS: 95 17:13:25 -428.690633 4.936815 BFGS: 96 17:13:25 -429.376496 5.085880 BFGS: 97 17:13:25 -430.087460 5.240648 BFGS: 98 17:13:25 -430.826891 5.415758 BFGS: 99 17:13:25 -431.601811 5.595739 BFGS: 100 17:13:25 -432.415038 5.784100 BFGS: 101 17:13:25 -433.271159 5.984846 BFGS: 102 17:13:25 -434.171514 6.191241 BFGS: 103 17:13:25 -435.123310 6.402751 BFGS: 104 17:13:25 -436.133956 6.623371 BFGS: 105 17:13:26 -437.242616 6.858644 BFGS: 106 17:13:26 -438.514796 7.104934 BFGS: 107 17:13:26 -440.068697 7.293833 BFGS: 108 17:13:26 -441.874075 7.134840 BFGS: 109 17:13:26 -443.520888 6.934915 BFGS: 110 17:13:26 -445.617831 6.860894 BFGS: 111 17:13:26 -448.047550 7.571213 BFGS: 112 17:13:26 -450.947050 8.203817 BFGS: 113 17:13:26 -453.260823 8.250464 BFGS: 114 17:13:26 -458.523918 10.836791 BFGS: 115 17:13:26 -463.814462 12.107572 BFGS: 116 17:13:26 -473.652322 13.441452 BFGS: 117 17:13:27 -485.173178 14.257988 BFGS: 118 17:13:27 -495.114412 14.506881 BFGS: 119 17:13:27 -502.959640 14.370413 BFGS: 120 17:13:27 -509.191858 14.047431 BFGS: 121 17:13:27 -513.524035 13.719642 BFGS: 122 17:13:27 -518.492651 13.247392 BFGS: 123 17:13:27 -526.948274 11.847250 BFGS: 124 17:13:27 -538.155989 9.664529 BFGS: 125 17:13:27 -544.814775 6.477919 BFGS: 126 17:13:27 -547.334932 8.900341 BFGS: 127 17:13:27 -551.453990 12.482813 BFGS: 128 17:13:27 -555.661943 16.409872 BFGS: 129 17:13:28 -560.117259 20.238161 BFGS: 130 17:13:28 -564.409723 23.228116 BFGS: 131 17:13:28 -567.160610 23.973153 BFGS: 132 17:13:28 -568.053255 22.379017 BFGS: 133 17:13:29 -568.935532 21.206881 BFGS: 134 17:13:29 -569.818047 20.337211 BFGS: 135 17:13:29 -570.697454 19.568734 BFGS: 136 17:13:30 -571.576465 18.903460 BFGS: 137 17:13:30 -572.454302 18.281193 BFGS: 138 17:13:30 -573.331842 17.703517 BFGS: 139 17:13:31 -574.209433 17.139976 BFGS: 140 17:13:31 -575.085739 16.615052 BFGS: 141 17:13:32 -575.961695 16.087821 BFGS: 142 17:13:32 -576.837979 15.570455 BFGS: 143 17:13:32 -577.714240 15.048768 BFGS: 144 17:13:33 -578.590826 14.531844 BFGS: 145 17:13:33 -579.467221 14.007534 BFGS: 146 17:13:33 -580.343545 13.484237 BFGS: 147 17:13:34 -581.219074 12.950503 BFGS: 148 17:13:34 -582.093733 12.684672 BFGS: 149 17:13:34 -582.966519 12.612719 BFGS: 150 17:13:35 -583.837182 12.534842 BFGS: 151 17:13:35 -584.704331 12.447256 BFGS: 152 17:13:35 -585.567582 12.353885 BFGS: 153 17:13:36 -586.424997 12.249134 BFGS: 154 17:13:36 -587.276163 12.139457 BFGS: 155 17:13:36 -588.118334 12.015655 BFGS: 156 17:13:37 -588.951495 11.897977 BFGS: 157 17:13:37 -589.771772 11.752199 BFGS: 158 17:13:37 -590.579262 11.609987 BFGS: 159 17:13:38 -591.368200 11.440553 BFGS: 160 17:13:38 -592.140684 11.284579 BFGS: 161 17:13:39 -592.889092 11.091960 BFGS: 162 17:13:39 -593.616740 10.919518 BFGS: 163 17:13:39 -594.316305 10.711288 BFGS: 164 17:13:40 -594.990416 10.519107 BFGS: 165 17:13:40 -595.634425 10.301325 BFGS: 166 17:13:41 -596.249688 10.094331 BFGS: 167 17:13:41 -596.834486 9.879182 BFGS: 168 17:13:41 -597.390612 9.665041 BFGS: 169 17:13:42 -597.918692 9.443867 BFGS: 170 17:13:42 -598.421911 9.233191 BFGS: 171 17:13:43 -598.902875 9.022296 BFGS: 172 17:13:43 -599.365896 8.824917 BFGS: 173 17:13:44 -599.814622 8.632396 BFGS: 174 17:13:44 -600.253426 8.455620 BFGS: 175 17:13:45 -600.685638 8.286356 BFGS: 176 17:13:45 -601.115068 8.134450 BFGS: 177 17:13:46 -601.543245 7.990602 BFGS: 178 17:13:46 -601.972576 7.859242 BFGS: 179 17:13:47 -602.404242 7.736585 BFGS: 180 17:13:47 -602.839187 7.624733 BFGS: 181 17:13:48 -603.277803 7.519744 BFGS: 182 17:13:48 -603.720353 7.423410 BFGS: 183 17:13:48 -604.166686 7.331967 BFGS: 184 17:13:49 -604.616574 7.246955 BFGS: 185 17:13:49 -605.069415 7.302776 BFGS: 186 17:13:50 -605.524369 7.562431 BFGS: 187 17:13:50 -605.979296 7.818996 BFGS: 188 17:13:51 -606.434045 8.073434 BFGS: 189 17:13:51 -606.888522 8.326476 BFGS: 190 17:13:52 -607.342878 8.575234 BFGS: 191 17:13:52 -607.797759 8.827465 BFGS: 192 17:13:52 -608.252386 9.078838 BFGS: 193 17:13:53 -608.706922 9.329420 BFGS: 194 17:13:53 -609.161551 9.579160 BFGS: 195 17:13:54 -609.616508 9.828156 BFGS: 196 17:13:54 -610.072311 10.074884 BFGS: 197 17:13:55 -610.528829 10.321623 BFGS: 198 17:13:55 -610.986936 10.567187 BFGS: 199 17:13:55 -611.446659 10.812828 BFGS: 200 17:13:56 -611.908357 11.060033 BFGS: 201 17:13:56 -612.372146 11.303159 BFGS: 202 17:13:57 -612.838611 11.542836 BFGS: 203 17:13:57 -613.231986 11.758398 BFGS: 204 17:13:58 -613.723938 12.001400 BFGS: 205 17:13:58 -614.200704 12.238892 BFGS: 206 17:13:58 -614.691225 12.474834 BFGS: 207 17:13:59 -615.177593 12.709261 BFGS: 208 17:13:59 -615.675034 12.943086 BFGS: 209 17:14:00 -616.171424 13.175705 BFGS: 210 17:14:00 -616.678374 13.407387 BFGS: 211 17:14:01 -617.185414 13.638202 BFGS: 212 17:14:02 -617.704261 13.867849 BFGS: 213 17:14:02 -618.223241 14.097016 BFGS: 214 17:14:03 -618.757135 14.321622 BFGS: 215 17:14:03 -619.290374 14.550055 BFGS: 216 17:14:04 -619.843682 14.776143 BFGS: 217 17:14:04 -620.384723 15.010475 BFGS: 218 17:14:05 -620.996338 15.222368 BFGS: 219 17:14:05 -621.575487 15.441848 BFGS: 220 17:14:06 -622.152547 15.668993 BFGS: 221 17:14:06 -622.747346 15.887046 BFGS: 222 17:14:07 -623.343284 16.115498 BFGS: 223 17:14:07 -623.866329 16.587064 BFGS: 224 17:14:08 -624.473885 16.956688 BFGS: 225 17:14:09 -625.120452 17.293691 BFGS: 226 17:14:09 -625.778669 17.644539 BFGS: 227 17:14:10 -626.449616 17.995209 BFGS: 228 17:14:10 -627.134164 18.347720 BFGS: 229 17:14:11 -627.832864 18.701242 BFGS: 230 17:14:11 -628.546353 19.055597 BFGS: 231 17:14:12 -629.275267 19.410512 BFGS: 232 17:14:12 -630.020240 19.765813 BFGS: 233 17:14:13 -630.781900 20.121336 BFGS: 234 17:14:13 -631.560877 20.476932 BFGS: 235 17:14:14 -632.357791 20.832444 BFGS: 236 17:14:15 -633.173598 21.183786 BFGS: 237 17:14:15 -634.008958 21.540139 BFGS: 238 17:14:16 -634.864071 21.893621 BFGS: 239 17:14:16 -635.741116 22.249666 BFGS: 240 17:14:16 -636.638361 22.599355 BFGS: 241 17:14:17 -637.557510 22.949188 BFGS: 242 17:14:17 -638.499378 23.295131 BFGS: 243 17:14:18 -639.464103 23.640662 BFGS: 244 17:14:18 -640.451823 23.986048 BFGS: 245 17:14:18 -641.462961 24.327595 BFGS: 246 17:14:18 -642.497918 24.665981 BFGS: 247 17:14:19 -643.556954 25.000203 BFGS: 248 17:14:19 -644.640305 25.329830 BFGS: 249 17:14:19 -645.748102 25.654087 BFGS: 250 17:14:19 -646.880390 25.972247 BFGS: 251 17:14:19 -648.037100 26.283460 BFGS: 252 17:14:20 -649.218039 26.586823 BFGS: 253 17:14:20 -650.422881 26.881353 BFGS: 254 17:14:20 -651.651143 27.166000 BFGS: 255 17:14:20 -652.902266 27.439651 BFGS: 256 17:14:21 -654.175810 27.700730 BFGS: 257 17:14:21 -655.470237 27.948641 BFGS: 258 17:14:21 -656.784386 28.181993 BFGS: 259 17:14:22 -658.116863 28.399584 BFGS: 260 17:14:22 -659.466073 28.600199 BFGS: 261 17:14:23 -660.830226 28.782725 BFGS: 262 17:14:23 -662.207456 28.946151 BFGS: 263 17:14:24 -663.596311 29.089801 BFGS: 264 17:14:24 -664.993737 29.211945 BFGS: 265 17:14:24 -666.397054 29.313586 BFGS: 266 17:14:25 -667.804142 29.393920 BFGS: 267 17:14:25 -669.211730 29.454027 BFGS: 268 17:14:26 -670.617610 29.491774 BFGS: 269 17:14:26 -672.019569 29.512403 BFGS: 270 17:14:27 -673.414210 29.514246 BFGS: 271 17:14:27 -674.800173 29.498887 BFGS: 272 17:14:28 -676.176821 29.464559 BFGS: 273 17:14:28 -677.540990 29.415594 BFGS: 274 17:14:29 -678.892014 29.344790 BFGS: 275 17:14:29 -680.230397 29.260165 BFGS: 276 17:14:30 -681.554484 29.152912 BFGS: 277 17:14:30 -682.865522 29.041726 BFGS: 278 17:14:31 -684.160974 28.915126 BFGS: 279 17:14:31 -685.441626 28.776012 BFGS: 280 17:14:32 -686.706513 28.625649 BFGS: 281 17:14:32 -687.956166 28.465611 BFGS: 282 17:14:32 -689.190158 28.296748 BFGS: 283 17:14:33 -690.408895 28.120240 BFGS: 284 17:14:33 -691.612510 27.937071 BFGS: 285 17:14:34 -692.802213 27.749919 BFGS: 286 17:14:34 -693.976807 27.557697 BFGS: 287 17:14:35 -695.136672 27.361404 BFGS: 288 17:14:35 -696.282527 27.161837 BFGS: 289 17:14:35 -697.415118 26.960459 BFGS: 290 17:14:36 -698.534809 26.759200 BFGS: 291 17:14:36 -699.642454 26.557060 BFGS: 292 17:14:36 -700.738533 26.553320 BFGS: 293 17:14:37 -701.824388 26.638848 BFGS: 294 17:14:37 -702.899968 26.728325 BFGS: 295 17:14:38 -703.966435 26.821771 BFGS: 296 17:14:38 -705.024501 26.919678 BFGS: 297 17:14:38 -706.075278 27.022334 BFGS: 298 17:14:39 -707.119590 27.130377 BFGS: 299 17:14:39 -708.158625 27.243986 BFGS: 300 17:14:40 -709.193230 27.367245 BFGS: 301 17:14:40 -710.224740 27.492959 BFGS: 302 17:14:40 -711.253782 27.626081 BFGS: 303 17:14:41 -712.281568 27.766352 BFGS: 304 17:14:41 -713.308130 27.915531 BFGS: 305 17:14:42 -714.335678 28.071137 BFGS: 306 17:14:42 -715.362789 28.236091 BFGS: 307 17:14:42 -716.392811 28.416897 BFGS: 308 17:14:43 -717.422676 28.596717 BFGS: 309 17:14:43 -718.455934 28.783249 BFGS: 310 17:14:44 -719.486794 28.982153 BFGS: 311 17:14:44 -720.522137 29.186219 BFGS: 312 17:14:44 -721.554306 29.402475 BFGS: 313 17:14:45 -722.588249 29.624078 BFGS: 314 17:14:45 -723.618629 29.856524 BFGS: 315 17:14:46 -724.647884 30.098995 BFGS: 316 17:14:46 -725.673467 30.348464 BFGS: 317 17:14:46 -726.697314 30.606293 BFGS: 318 17:14:47 -727.719070 30.872057 BFGS: 319 17:14:47 -728.745625 31.138936 BFGS: 320 17:14:48 -729.775019 31.401365 BFGS: 321 17:14:48 -730.762655 31.627367 BFGS: 322 17:14:48 -731.723077 31.815730 BFGS: 323 17:14:49 -732.679611 31.946294 BFGS: 324 17:14:49 -733.638623 32.166822 BFGS: 325 17:14:49 -734.627084 32.903420 BFGS: 326 17:14:50 -735.658024 33.607608 BFGS: 327 17:14:50 -736.745624 34.293009 BFGS: 328 17:14:50 -737.907530 34.939445 BFGS: 329 17:14:51 -739.159374 35.537321 BFGS: 330 17:14:51 -740.524728 36.069195 BFGS: 331 17:14:52 -742.032412 36.518203 BFGS: 332 17:14:52 -743.634285 36.824970 BFGS: 333 17:14:52 -745.256561 36.958136 BFGS: 334 17:14:53 -746.892347 36.904998 BFGS: 335 17:14:53 -748.542754 36.664037 BFGS: 336 17:14:53 -750.212755 36.235728 BFGS: 337 17:14:54 -751.917922 35.639858 BFGS: 338 17:14:54 -753.680849 35.809830 BFGS: 339 17:14:54 -755.537908 35.827159 BFGS: 340 17:14:55 -757.537506 35.648016 BFGS: 341 17:14:55 -759.744580 35.213217 BFGS: 342 17:14:55 -762.248973 34.425369 BFGS: 343 17:14:56 -765.134916 33.193467 BFGS: 344 17:14:56 -768.540734 31.241182 BFGS: 345 17:14:56 -771.978031 28.577123 BFGS: 346 17:14:57 -774.673608 25.552478 BFGS: 347 17:14:57 -777.313311 21.361030 BFGS: 348 17:14:57 -779.739615 18.946542 BFGS: 349 17:14:58 -781.329081 17.085890 BFGS: 350 17:14:58 -782.667858 15.876811 BFGS: 351 17:14:58 -783.926428 14.701567 BFGS: 352 17:14:59 -785.104312 13.697624 BFGS: 353 17:14:59 -786.227433 12.735394 BFGS: 354 17:14:59 -787.302408 11.858540 BFGS: 355 17:15:00 -788.337709 11.864998 BFGS: 356 17:15:00 -789.336659 11.829682 BFGS: 357 17:15:00 -790.302106 11.701990 BFGS: 358 17:15:01 -791.235478 11.496613 BFGS: 359 17:15:01 -792.137546 11.218418 BFGS: 360 17:15:01 -793.007694 10.875927 BFGS: 361 17:15:02 -793.846802 10.475641 BFGS: 362 17:15:02 -794.654843 10.020016 BFGS: 363 17:15:02 -795.432183 9.526062 BFGS: 364 17:15:03 -796.178662 8.991956 BFGS: 365 17:15:03 -796.894429 8.415598 BFGS: 366 17:15:03 -797.580639 7.802370 BFGS: 367 17:15:04 -798.238478 7.153556 BFGS: 368 17:15:04 -798.868980 7.023322 BFGS: 369 17:15:05 -799.473392 7.597259 BFGS: 370 17:15:05 -800.053087 8.148154 BFGS: 371 17:15:05 -800.609603 8.661946 BFGS: 372 17:15:06 -801.145259 9.120830 BFGS: 373 17:15:06 -801.661542 9.497473 BFGS: 374 17:15:06 -802.164158 9.763014 BFGS: 375 17:15:07 -802.673568 9.839413 BFGS: 376 17:15:07 -803.248091 9.510968 BFGS: 377 17:15:07 -803.692865 8.974343 BFGS: 378 17:15:08 -804.346459 8.133511 BFGS: 379 17:15:08 -804.724401 7.689505 BFGS: 380 17:15:08 -804.990308 7.288456 BFGS: 381 17:15:09 -805.127627 6.850568 BFGS: 382 17:15:09 -805.178845 6.695789 BFGS: 383 17:15:09 -805.294529 6.318030 BFGS: 384 17:15:10 -805.339395 6.316920 BFGS: 385 17:15:10 -805.375928 6.266716 BFGS: 386 17:15:10 -805.401536 6.183306 BFGS: 387 17:15:11 -805.440451 5.871100 BFGS: 388 17:15:11 -805.470000 5.760423 BFGS: 389 17:15:11 -805.515676 5.282247 BFGS: 390 17:15:12 -805.532674 5.171953 BFGS: 391 17:15:12 -805.557635 5.259946 BFGS: 392 17:15:12 -805.578277 5.515009 BFGS: 393 17:15:13 -805.598803 5.782742 BFGS: 394 17:15:13 -805.609625 5.869798 BFGS: 395 17:15:13 -805.616698 5.988603 BFGS: 396 17:15:14 -805.617861 6.004178 BFGS: 397 17:15:14 -805.631221 6.271494 BFGS: 398 17:15:14 -805.649035 6.527110 BFGS: 399 17:15:14 -805.685238 6.861805 BFGS: 400 17:15:15 -805.761481 7.294965 BFGS: 401 17:15:15 -805.938071 7.919461 BFGS: 402 17:15:15 -806.171082 8.406299 BFGS: 403 17:15:16 -806.456181 8.818949 BFGS: 404 17:15:16 -806.772385 9.195127 BFGS: 405 17:15:16 -807.107438 9.551554 BFGS: 406 17:15:17 -807.452761 9.893559 BFGS: 407 17:15:17 -807.800796 10.221236 BFGS: 408 17:15:17 -808.148742 10.534373 BFGS: 409 17:15:18 -808.495000 10.836200 BFGS: 410 17:15:18 -808.838134 11.150482 BFGS: 411 17:15:18 -809.178348 11.613496 BFGS: 412 17:15:19 -809.515995 12.075432 BFGS: 413 17:15:19 -809.850937 12.534518 BFGS: 414 17:15:19 -810.184683 12.993975 BFGS: 415 17:15:20 -810.514552 13.452375 BFGS: 416 17:15:20 -810.843132 13.916401 BFGS: 417 17:15:20 -811.169608 14.368621 BFGS: 418 17:15:20 -811.494735 14.822237 BFGS: 419 17:15:21 -811.819020 15.276022 BFGS: 420 17:15:21 -812.143296 15.731164 BFGS: 421 17:15:21 -812.466616 16.345180 BFGS: 422 17:15:22 -812.791140 17.054845 BFGS: 423 17:15:22 -813.114110 17.770146 BFGS: 424 17:15:22 -813.436404 18.494039 BFGS: 425 17:15:23 -813.759460 19.234712 BFGS: 426 17:15:23 -814.081847 19.984817 BFGS: 427 17:15:23 -814.405342 20.753723 BFGS: 428 17:15:24 -814.724638 21.525398 BFGS: 429 17:15:24 -815.050698 22.349720 BFGS: 430 17:15:24 -815.368946 23.163749 BFGS: 431 17:15:25 -815.695836 24.063431 BFGS: 432 17:15:25 -816.005931 24.910553 BFGS: 433 17:15:25 -816.329079 25.898338 BFGS: 434 17:15:26 -816.630957 26.811533 BFGS: 435 17:15:26 -816.944964 27.894093 BFGS: 436 17:15:26 -817.234392 28.906037 BFGS: 437 17:15:26 -817.530309 30.075895 BFGS: 438 17:15:27 -817.807525 31.211810 BFGS: 439 17:15:27 -818.089946 32.518324 BFGS: 440 17:15:27 -818.354788 33.678406 BFGS: 441 17:15:28 -818.639487 35.057804 BFGS: 442 17:15:28 -818.918473 35.983596 BFGS: 443 17:15:28 -819.272922 37.240700 BFGS: 444 17:15:29 -819.667939 37.977384 BFGS: 445 17:15:29 -820.188030 38.665289 BFGS: 446 17:15:29 -820.842266 39.120488 BFGS: 447 17:15:30 -821.615589 39.239485 BFGS: 448 17:15:30 -822.626079 39.283237 BFGS: 449 17:15:30 -823.666601 38.797913 BFGS: 450 17:15:31 -825.081267 38.224286 BFGS: 451 17:15:31 -826.556809 37.139758 BFGS: 452 17:15:31 -828.514495 35.538012 BFGS: 453 17:15:32 -830.668822 33.554846 BFGS: 454 17:15:32 -833.330183 30.864546 BFGS: 455 17:15:32 -836.336837 27.816684 BFGS: 456 17:15:32 -839.921039 23.960227 BFGS: 457 17:15:33 -843.998643 19.704224 BFGS: 458 17:15:33 -848.829822 14.357948 BFGS: 459 17:15:33 -853.125613 11.876189 BFGS: 460 17:15:34 -857.587828 8.936851 BFGS: 461 17:15:34 -861.155755 7.538888 BFGS: 462 17:15:34 -863.939437 5.215784 BFGS: 463 17:15:35 -865.636299 4.063378 BFGS: 464 17:15:35 -866.709540 3.037808 BFGS: 465 17:15:35 -867.080440 2.252253 BFGS: 466 17:15:36 -867.170823 1.707949 BFGS: 467 17:15:36 -867.194999 1.583822 BFGS: 468 17:15:36 -867.199202 1.527254 BFGS: 469 17:15:37 -867.203824 1.547490 BFGS: 470 17:15:37 -867.207009 1.541689 BFGS: 471 17:15:37 -867.209502 1.503022 BFGS: 472 17:15:38 -867.210424 1.458715 BFGS: 473 17:15:38 -867.210714 1.429641 BFGS: 474 17:15:38 -867.210847 1.411575 BFGS: 475 17:15:38 -867.210923 1.396637 BFGS: 476 17:15:39 -867.210960 1.390141 BFGS: 477 17:15:39 -867.210986 1.386382 BFGS: 478 17:15:39 -867.210997 1.387303 BFGS: 479 17:15:40 -867.211004 1.390381 BFGS: 480 17:15:40 -867.211005 1.391816 BFGS: 481 17:15:40 -867.211008 1.394833 BFGS: 482 17:15:41 -867.211009 1.395736 BFGS: 483 17:15:41 -867.211015 1.399227 BFGS: 484 17:15:41 -867.211029 1.403412 BFGS: 485 17:15:42 -867.211068 1.410966 BFGS: 486 17:15:42 -867.211167 1.422589 BFGS: 487 17:15:42 -867.211430 1.441653 BFGS: 488 17:15:43 -867.212112 1.471901 BFGS: 489 17:15:43 -867.213887 1.519689 BFGS: 490 17:15:43 -867.218438 1.591159 BFGS: 491 17:15:43 -867.229759 1.684928 BFGS: 492 17:15:43 -867.255747 1.758122 BFGS: 493 17:15:43 -867.305053 1.657916 BFGS: 494 17:15:43 -867.367616 1.230056 BFGS: 495 17:15:43 -867.407390 0.675586 BFGS: 496 17:15:43 -867.416735 0.156337 BFGS: 497 17:15:43 -867.417394 0.010690 BFGS: 498 17:15:43 -867.417406 0.002678 BFGS: 499 17:15:43 -867.417406 0.001219 BFGS: 500 17:15:43 -867.417406 0.000064 BFGS: 501 17:15:43 -867.417406 0.000013 BFGS: 502 17:15:43 -867.417406 0.000001 BFGS: 503 17:15:43 -867.417406 0.000000 BFGS: 504 17:15:43 -867.417406 0.000000 BFGS: 505 17:15:43 -867.417406 0.000000 Minimization converged after 505 steps. Maximum force component: 6.373658399536553e-09 eV/Angstrom Maximum stress component: 1.470252981561809e-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 = [[3.62498257e-01 3.62498257e-01 7.32418351e-01] [6.37501743e-01 6.37501743e-01 7.32418351e-01] [3.62498257e-01 6.37501743e-01 2.67581649e-01] [6.37501743e-01 3.62498257e-01 2.67581649e-01] [8.62498257e-01 8.62498257e-01 2.32418351e-01] [1.37501743e-01 1.37501743e-01 2.32418351e-01] [8.62498257e-01 1.37501743e-01 7.67581649e-01] [1.37501743e-01 8.62498257e-01 7.67581649e-01] [2.83027730e-01 2.83027730e-01 7.44469355e-01] [7.16972270e-01 7.16972270e-01 7.44469355e-01] [2.83027730e-01 7.16972270e-01 2.55530645e-01] [7.16972270e-01 2.83027730e-01 2.55530645e-01] [7.83027730e-01 7.83027730e-01 2.44469355e-01] [2.16972270e-01 2.16972270e-01 2.44469355e-01] [7.83027730e-01 2.16972270e-01 7.55530645e-01] [2.16972270e-01 7.83027730e-01 7.55530645e-01] [1.32990902e-01 9.45162335e-01 4.98886995e-01] [8.67009098e-01 5.48376655e-02 4.98886995e-01] [9.45162335e-01 8.67009098e-01 5.01113005e-01] [5.48376655e-02 1.32990902e-01 5.01113005e-01] [8.67009098e-01 9.45162335e-01 5.01113005e-01] [1.32990902e-01 5.48376655e-02 5.01113005e-01] [5.48376655e-02 8.67009098e-01 4.98886995e-01] [9.45162335e-01 1.32990902e-01 4.98886995e-01] [6.32990902e-01 4.45162335e-01 9.98886995e-01] [3.67009098e-01 5.54837665e-01 9.98886995e-01] [4.45162335e-01 3.67009098e-01 1.11300490e-03] [5.54837665e-01 6.32990902e-01 1.11300490e-03] [3.67009098e-01 4.45162335e-01 1.11300490e-03] [6.32990902e-01 5.54837665e-01 1.11300490e-03] [5.54837665e-01 3.67009098e-01 9.98886995e-01] [4.45162335e-01 6.32990902e-01 9.98886995e-01] [1.30630951e-01 0.00000000e+00 1.00000000e+00] [8.69369049e-01 0.00000000e+00 1.00000000e+00] [6.85555605e-17 8.69369049e-01 1.00000000e+00] [6.85555605e-17 1.30630951e-01 1.00000000e+00] [6.30630951e-01 5.00000000e-01 5.00000000e-01] [3.69369049e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 3.69369049e-01 5.00000000e-01] [5.00000000e-01 6.30630951e-01 5.00000000e-01] [3.21685124e-01 3.21685124e-01 2.43993861e-01] [6.78314876e-01 6.78314876e-01 2.43993861e-01] [3.21685124e-01 6.78314876e-01 7.56006139e-01] [6.78314876e-01 3.21685124e-01 7.56006139e-01] [8.21685124e-01 8.21685124e-01 7.43993861e-01] [1.78314876e-01 1.78314876e-01 7.43993861e-01] [8.21685124e-01 1.78314876e-01 2.56006139e-01] [1.78314876e-01 8.21685124e-01 2.56006139e-01]] cellpar = Cell([[11.617541003693386, 5.099685152328586e-36, -5.871760041485077e-35], [5.136217897421229e-35, 11.617541003693393, 6.216914953769957e-17], [-5.02240134229996e-38, 2.780654246371037e-17, 3.2274638783502896]]) forces = [[ 6.37365840e-09 6.37365840e-09 2.88412549e-09] [-6.37365840e-09 -6.37365840e-09 2.88412549e-09] [ 6.37365840e-09 -6.37365840e-09 -2.88412549e-09] [-6.37365840e-09 6.37365840e-09 -2.88412549e-09] [ 6.37365840e-09 6.37365840e-09 2.88412549e-09] [-6.37365840e-09 -6.37365840e-09 2.88412549e-09] [ 6.37365840e-09 -6.37365840e-09 -2.88412549e-09] [-6.37365840e-09 6.37365840e-09 -2.88412549e-09] [ 8.06920861e-10 8.06920861e-10 -2.84213221e-10] [-8.06920861e-10 -8.06920861e-10 -2.84213221e-10] [ 8.06920861e-10 -8.06920861e-10 2.84213221e-10] [-8.06920861e-10 8.06920861e-10 2.84213221e-10] [ 8.06920861e-10 8.06920861e-10 -2.84213221e-10] [-8.06920861e-10 -8.06920861e-10 -2.84213221e-10] [ 8.06920861e-10 -8.06920861e-10 2.84213221e-10] [-8.06920861e-10 8.06920861e-10 2.84213221e-10] [ 9.01949803e-11 -1.40889771e-10 -1.45151204e-09] [-9.01949803e-11 1.40889771e-10 -1.45151204e-09] [-1.40889771e-10 -9.01949803e-11 1.45151204e-09] [ 1.40889771e-10 9.01949803e-11 1.45151204e-09] [-9.01949803e-11 -1.40889771e-10 1.45151204e-09] [ 9.01949803e-11 1.40889771e-10 1.45151204e-09] [ 1.40889771e-10 -9.01949803e-11 -1.45151204e-09] [-1.40889771e-10 9.01949803e-11 -1.45151204e-09] [ 9.01949803e-11 -1.40889771e-10 -1.45151204e-09] [-9.01949803e-11 1.40889771e-10 -1.45151204e-09] [-1.40889771e-10 -9.01949803e-11 1.45151204e-09] [ 1.40889771e-10 9.01949803e-11 1.45151204e-09] [-9.01949803e-11 -1.40889771e-10 1.45151204e-09] [ 9.01949803e-11 1.40889771e-10 1.45151204e-09] [ 1.40889771e-10 -9.01949803e-11 -1.45151204e-09] [-1.40889771e-10 9.01949803e-11 -1.45151204e-09] [ 1.45031128e-09 6.36634800e-46 -7.33019131e-45] [-1.45031128e-09 -5.92763811e-46 5.09204015e-30] [ 9.16462391e-30 -1.45031128e-09 -7.76107601e-27] [ 9.16462391e-30 1.45031128e-09 7.76107601e-27] [ 1.45031128e-09 2.29115598e-30 2.54602008e-30] [-1.45031128e-09 -2.29115598e-30 5.09204015e-30] [-6.41195477e-45 -1.45031128e-09 -7.76107601e-27] [ 1.83292478e-29 1.45031128e-09 7.76234902e-27] [ 4.66384643e-09 4.66384643e-09 -2.93660123e-09] [-4.66384643e-09 -4.66384643e-09 -2.93660123e-09] [ 4.66384643e-09 -4.66384643e-09 2.93660123e-09] [-4.66384643e-09 4.66384643e-09 2.93660123e-09] [ 4.66384643e-09 4.66384643e-09 -2.93660123e-09] [-4.66384643e-09 -4.66384643e-09 -2.93660123e-09] [ 4.66384643e-09 -4.66384643e-09 2.93660123e-09] [-4.66384643e-09 4.66384643e-09 2.93660123e-09]] stress = [ 1.47025298e-10 1.47025298e-10 7.87344995e-11 -1.30003812e-26 5.25974680e-33 -1.08678507e-48] energy per atom = -18.071195955746663 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0