element(s): ['O', 'Si'] AFLOW prototype label: A2B_oP24_50_eghi_m Parameter names: ['a', 'b/a', 'c/a', 'x2', 'x3', 'y4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.7447', '1.1243725', '0.44383455', '0.95000391', '0.10563518', '0.38556621', '0.076023197', '0.14213563', '0.84560683'] 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 = [[0.25 0.25 0. ] [0.70000391 0. 0. ] [0.85563518 0. 0.5 ] [0. 0.13556621 0. ] [0.8260232 0.89213563 0.84560683]] spacegroup = 50 cell = [[8.7447, 0, 0], [0, 9.8323, 0], [0, 0, 3.8812]] ========================================= Step Time Energy fmax BFGS: 0 15:49:12 -153.253558 33.5553 BFGS: 1 15:49:13 -161.870834 15.0585 BFGS: 2 15:49:13 -166.015490 17.4039 BFGS: 3 15:49:14 -169.527588 12.2493 BFGS: 4 15:49:15 -173.175203 9.3461 BFGS: 5 15:49:15 -176.307579 7.0015 BFGS: 6 15:49:16 -178.458641 4.7531 BFGS: 7 15:49:16 -179.762426 4.4435 BFGS: 8 15:49:17 -180.857081 4.5324 BFGS: 9 15:49:17 -181.965198 4.8879 BFGS: 10 15:49:18 -183.319838 5.7797 BFGS: 11 15:49:18 -185.057997 7.2454 BFGS: 12 15:49:19 -187.230671 9.0029 BFGS: 13 15:49:19 -189.757353 9.7005 BFGS: 14 15:49:19 -192.029584 4.8683 BFGS: 15 15:49:20 -192.624793 16.9609 BFGS: 16 15:49:21 -194.072464 4.7014 BFGS: 17 15:49:22 -194.807692 4.6373 BFGS: 18 15:49:22 -195.448245 4.6059 BFGS: 19 15:49:23 -196.042106 4.5478 BFGS: 20 15:49:24 -196.615972 4.4772 BFGS: 21 15:49:24 -197.184937 4.3916 BFGS: 22 15:49:25 -197.758586 4.2991 BFGS: 23 15:49:25 -198.341441 4.2018 BFGS: 24 15:49:26 -198.934258 4.1006 BFGS: 25 15:49:27 -199.532242 4.5476 BFGS: 26 15:49:27 -200.132333 5.2755 BFGS: 27 15:49:28 -200.733186 6.0361 BFGS: 28 15:49:28 -201.334326 6.8285 BFGS: 29 15:49:29 -201.935654 7.6527 BFGS: 30 15:49:29 -202.537283 8.5093 BFGS: 31 15:49:31 -203.139490 9.3994 BFGS: 32 15:49:32 -203.742297 10.3256 BFGS: 33 15:49:32 -204.345930 11.2929 BFGS: 34 15:49:33 -204.950798 12.2962 BFGS: 35 15:49:34 -205.558332 13.3342 BFGS: 36 15:49:35 -206.171041 14.4134 BFGS: 37 15:49:36 -206.791769 15.5384 BFGS: 38 15:49:37 -207.422500 16.7136 BFGS: 39 15:49:38 -208.067282 17.9461 BFGS: 40 15:49:39 -208.731187 19.2445 BFGS: 41 15:49:40 -209.420903 20.6193 BFGS: 42 15:49:41 -210.143802 22.0857 BFGS: 43 15:49:42 -210.910048 23.6599 BFGS: 44 15:49:42 -211.732673 25.3649 BFGS: 45 15:49:43 -212.626741 27.2169 BFGS: 46 15:49:44 -213.604789 29.2191 BFGS: 47 15:49:45 -214.664688 31.3163 BFGS: 48 15:49:46 -215.758232 33.3086 BFGS: 49 15:49:47 -216.778059 34.8487 BFGS: 50 15:49:47 -217.577131 35.1681 BFGS: 51 15:49:48 -218.224787 34.2936 BFGS: 52 15:49:49 -218.811551 32.8018 BFGS: 53 15:49:49 -219.366910 31.1209 BFGS: 54 15:49:50 -219.899579 29.4639 BFGS: 55 15:49:51 -220.414626 27.9010 BFGS: 56 15:49:51 -220.915482 26.4369 BFGS: 57 15:49:52 -221.404247 25.0555 BFGS: 58 15:49:54 -221.880769 23.7383 BFGS: 59 15:49:54 -222.347163 22.4735 BFGS: 60 15:49:55 -222.803862 21.2468 BFGS: 61 15:49:56 -223.251404 20.0500 BFGS: 62 15:49:56 -223.690520 18.8774 BFGS: 63 15:49:57 -224.122018 17.7277 BFGS: 64 15:49:57 -224.546965 16.5939 BFGS: 65 15:49:58 -224.966535 15.4766 BFGS: 66 15:49:58 -225.381614 14.3752 BFGS: 67 15:49:59 -225.793835 13.2926 BFGS: 68 15:49:59 -226.204414 12.2174 BFGS: 69 15:50:00 -226.613883 11.1573 BFGS: 70 15:50:00 -227.023687 10.0984 BFGS: 71 15:50:01 -227.434209 9.0453 BFGS: 72 15:50:01 -227.846072 7.9927 BFGS: 73 15:50:02 -228.261203 6.9344 BFGS: 74 15:50:02 -228.679954 5.8883 BFGS: 75 15:50:03 -229.105661 4.8400 BFGS: 76 15:50:04 -229.540707 4.8195 BFGS: 77 15:50:05 -229.989237 4.9372 BFGS: 78 15:50:05 -230.456002 5.0570 BFGS: 79 15:50:06 -230.947911 5.1815 BFGS: 80 15:50:07 -231.474034 5.4645 BFGS: 81 15:50:07 -232.047379 5.7823 BFGS: 82 15:50:08 -232.685689 6.0743 BFGS: 83 15:50:09 -233.418191 6.3362 BFGS: 84 15:50:10 -234.279510 6.5657 BFGS: 85 15:50:10 -235.317696 6.7376 BFGS: 86 15:50:11 -236.455896 6.8800 BFGS: 87 15:50:11 -237.704470 7.1167 BFGS: 88 15:50:12 -239.019862 7.6970 BFGS: 89 15:50:12 -240.249917 8.2675 BFGS: 90 15:50:13 -241.273777 9.3426 BFGS: 91 15:50:14 -241.938465 11.1093 BFGS: 92 15:50:14 -242.396336 12.7006 BFGS: 93 15:50:15 -242.809922 13.9299 BFGS: 94 15:50:16 -243.209511 14.9371 BFGS: 95 15:50:16 -243.602025 15.8101 BFGS: 96 15:50:16 -243.989302 16.5875 BFGS: 97 15:50:17 -244.372364 17.3084 BFGS: 98 15:50:17 -244.751779 17.9793 BFGS: 99 15:50:17 -245.128624 18.6171 BFGS: 100 15:50:17 -245.502852 19.2402 BFGS: 101 15:50:17 -245.875077 19.8262 BFGS: 102 15:50:17 -246.245301 20.4093 BFGS: 103 15:50:17 -246.614225 20.9751 BFGS: 104 15:50:17 -246.982139 21.5357 BFGS: 105 15:50:17 -247.349806 22.0877 BFGS: 106 15:50:18 -247.717360 22.6186 BFGS: 107 15:50:18 -248.085287 23.1729 BFGS: 108 15:50:19 -248.452605 23.6252 BFGS: 109 15:50:19 -248.821187 24.1664 BFGS: 110 15:50:20 -249.193857 24.4138 BFGS: 111 15:50:21 -249.568998 26.0742 BFGS: 112 15:50:21 -249.956929 26.6762 BFGS: 113 15:50:21 -250.362461 26.8495 BFGS: 114 15:50:22 -250.775863 27.1624 BFGS: 115 15:50:22 -251.204883 27.3428 BFGS: 116 15:50:22 -251.645640 27.5563 BFGS: 117 15:50:23 -252.100389 27.7089 BFGS: 118 15:50:23 -252.568906 27.8564 BFGS: 119 15:50:24 -253.052253 27.9675 BFGS: 120 15:50:25 -253.549773 28.0734 BFGS: 121 15:50:25 -254.061949 28.1496 BFGS: 122 15:50:26 -254.588856 28.2114 BFGS: 123 15:50:27 -255.130321 28.2611 BFGS: 124 15:50:27 -255.686479 28.2938 BFGS: 125 15:50:28 -256.257306 28.3134 BFGS: 126 15:50:29 -256.842814 28.3188 BFGS: 127 15:50:30 -257.442953 28.3118 BFGS: 128 15:50:30 -258.057679 28.2924 BFGS: 129 15:50:31 -258.687030 28.2616 BFGS: 130 15:50:31 -259.330778 28.2107 BFGS: 131 15:50:32 -259.988885 28.1649 BFGS: 132 15:50:33 -260.661252 28.0978 BFGS: 133 15:50:33 -261.347774 28.0299 BFGS: 134 15:50:34 -262.048347 27.9456 BFGS: 135 15:50:34 -262.763164 27.8534 BFGS: 136 15:50:35 -263.491860 27.7580 BFGS: 137 15:50:35 -264.234192 27.6471 BFGS: 138 15:50:35 -264.990129 27.5358 BFGS: 139 15:50:36 -265.759645 27.4108 BFGS: 140 15:50:36 -266.542556 27.2868 BFGS: 141 15:50:37 -267.338700 27.1485 BFGS: 142 15:50:38 -268.147979 27.0095 BFGS: 143 15:50:38 -268.970270 26.8601 BFGS: 144 15:50:39 -269.805717 26.7091 BFGS: 145 15:50:40 -270.653952 26.5501 BFGS: 146 15:50:40 -271.514962 26.3910 BFGS: 147 15:50:41 -272.388553 26.2203 BFGS: 148 15:50:42 -273.274712 26.0519 BFGS: 149 15:50:43 -274.173292 25.8732 BFGS: 150 15:50:44 -275.084460 25.6947 BFGS: 151 15:50:44 -276.008271 25.5070 BFGS: 152 15:50:44 -276.944173 25.3281 BFGS: 153 15:50:45 -277.892269 25.1370 BFGS: 154 15:50:46 -278.852367 24.9470 BFGS: 155 15:50:46 -279.824512 24.7532 BFGS: 156 15:50:47 -280.809072 24.5579 BFGS: 157 15:50:48 -281.805934 24.3385 BFGS: 158 15:50:48 -282.815575 24.1478 BFGS: 159 15:50:48 -283.837028 23.9337 BFGS: 160 15:50:49 -284.870546 23.7452 BFGS: 161 15:50:50 -285.915955 23.5393 BFGS: 162 15:50:50 -286.973596 23.3401 BFGS: 163 15:50:51 -288.043232 23.1246 BFGS: 164 15:50:52 -289.124949 22.9284 BFGS: 165 15:50:53 -290.218519 22.7105 BFGS: 166 15:50:53 -291.323694 22.5117 BFGS: 167 15:50:54 -292.440407 22.2960 BFGS: 168 15:50:54 -293.569033 22.1072 BFGS: 169 15:50:55 -294.709201 21.8877 BFGS: 170 15:50:55 -295.860988 21.6952 BFGS: 171 15:50:56 -297.023950 21.4777 BFGS: 172 15:50:56 -298.198712 21.2893 BFGS: 173 15:50:57 -299.384621 21.0672 BFGS: 174 15:50:57 -300.582035 20.8854 BFGS: 175 15:50:58 -301.790386 20.6659 BFGS: 176 15:50:59 -303.010357 20.4904 BFGS: 177 15:50:59 -304.241339 20.4066 BFGS: 178 15:51:00 -305.483730 20.6373 BFGS: 179 15:51:00 -306.736815 20.8797 BFGS: 180 15:51:01 -308.001736 21.1075 BFGS: 181 15:51:01 -309.276686 21.3373 BFGS: 182 15:51:02 -310.563959 21.5813 BFGS: 183 15:51:03 -311.861102 21.8183 BFGS: 184 15:51:03 -313.170744 22.0456 BFGS: 185 15:51:03 -314.488572 22.2763 BFGS: 186 15:51:04 -315.820737 22.4785 BFGS: 187 15:51:05 -317.079793 22.7964 BFGS: 188 15:51:05 -318.419517 23.0210 BFGS: 189 15:51:06 -319.794438 23.2244 BFGS: 190 15:51:06 -321.174255 23.4266 BFGS: 191 15:51:07 -322.563090 23.6232 BFGS: 192 15:51:07 -323.960276 23.8144 BFGS: 193 15:51:08 -325.365811 23.9996 BFGS: 194 15:51:09 -326.779720 24.1788 BFGS: 195 15:51:09 -328.201693 24.3537 BFGS: 196 15:51:10 -329.631762 24.5182 BFGS: 197 15:51:11 -331.069183 24.6836 BFGS: 198 15:51:12 -332.513504 24.8307 BFGS: 199 15:51:13 -333.964290 24.9686 BFGS: 200 15:51:15 -335.421307 25.0962 BFGS: 201 15:51:15 -336.884104 25.2130 BFGS: 202 15:51:16 -338.352227 25.3190 BFGS: 203 15:51:16 -339.825856 25.4115 BFGS: 204 15:51:17 -341.304372 25.5291 BFGS: 205 15:51:18 -342.786992 25.5940 BFGS: 206 15:51:18 -344.272694 25.6436 BFGS: 207 15:51:18 -345.761020 25.6823 BFGS: 208 15:51:19 -347.251020 25.6979 BFGS: 209 15:51:20 -348.742663 25.6945 BFGS: 210 15:51:20 -350.234503 25.6710 BFGS: 211 15:51:20 -351.725963 25.6261 BFGS: 212 15:51:21 -353.216408 25.5582 BFGS: 213 15:51:21 -354.705030 25.4658 BFGS: 214 15:51:21 -356.191157 25.3556 BFGS: 215 15:51:22 -357.673961 25.2180 BFGS: 216 15:51:22 -359.152616 25.0511 BFGS: 217 15:51:23 -360.625688 24.8579 BFGS: 218 15:51:23 -362.092447 24.6317 BFGS: 219 15:51:23 -363.551631 24.3574 BFGS: 220 15:51:23 -365.001909 24.0458 BFGS: 221 15:51:23 -366.441940 23.6944 BFGS: 222 15:51:23 -367.870251 23.3007 BFGS: 223 15:51:23 -369.285380 22.8836 BFGS: 224 15:51:23 -370.685645 22.3982 BFGS: 225 15:51:23 -372.070444 21.8747 BFGS: 226 15:51:23 -373.436505 21.2848 BFGS: 227 15:51:24 -374.782778 20.6452 BFGS: 228 15:51:24 -376.107554 19.9561 BFGS: 229 15:51:24 -377.407566 19.1846 BFGS: 230 15:51:24 -378.681715 18.3519 BFGS: 231 15:51:24 -379.926841 17.4405 BFGS: 232 15:51:24 -381.141344 16.4501 BFGS: 233 15:51:24 -382.322006 15.3799 BFGS: 234 15:51:25 -383.466619 14.2395 BFGS: 235 15:51:26 -384.571840 12.9910 BFGS: 236 15:51:26 -385.635393 11.6448 BFGS: 237 15:51:27 -386.655349 10.2164 BFGS: 238 15:51:27 -387.627938 9.5786 BFGS: 239 15:51:28 -388.550546 9.3299 BFGS: 240 15:51:29 -389.419847 9.0486 BFGS: 241 15:51:30 -390.166508 8.7587 BFGS: 242 15:51:31 -390.808502 8.4590 BFGS: 243 15:51:31 -391.365082 8.1550 BFGS: 244 15:51:32 -391.853315 7.8395 BFGS: 245 15:51:32 -392.288209 7.5206 BFGS: 246 15:51:33 -392.683302 7.2055 BFGS: 247 15:51:34 -393.049775 6.8829 BFGS: 248 15:51:34 -393.395300 6.5600 BFGS: 249 15:51:35 -393.725449 6.2415 BFGS: 250 15:51:35 -394.043847 6.3636 BFGS: 251 15:51:36 -394.353254 6.7659 BFGS: 252 15:51:37 -394.654992 7.0557 BFGS: 253 15:51:37 -394.949602 7.2432 BFGS: 254 15:51:38 -395.237330 7.3389 BFGS: 255 15:51:38 -395.517806 7.3559 BFGS: 256 15:51:38 -395.790400 7.3008 BFGS: 257 15:51:38 -396.054451 7.1845 BFGS: 258 15:51:39 -396.309259 7.0164 BFGS: 259 15:51:39 -396.554181 6.8054 BFGS: 260 15:51:40 -396.788710 6.5601 BFGS: 261 15:51:40 -397.012435 6.2870 BFGS: 262 15:51:40 -397.224994 6.0055 BFGS: 263 15:51:40 -397.426597 5.7057 BFGS: 264 15:51:41 -397.617165 5.3993 BFGS: 265 15:51:41 -397.797015 5.0992 BFGS: 266 15:51:41 -397.966570 4.7941 BFGS: 267 15:51:42 -398.126338 4.4964 BFGS: 268 15:51:42 -398.277043 4.2144 BFGS: 269 15:51:43 -398.419889 3.9418 BFGS: 270 15:51:43 -398.555519 3.6843 BFGS: 271 15:51:44 -398.684592 3.4452 BFGS: 272 15:51:44 -398.808359 3.2258 BFGS: 273 15:51:45 -398.927470 3.0163 BFGS: 274 15:51:45 -399.042748 2.8341 BFGS: 275 15:51:46 -399.154939 2.6684 BFGS: 276 15:51:46 -399.264769 2.5185 BFGS: 277 15:51:48 -399.372964 2.3835 BFGS: 278 15:51:49 -399.480175 2.2622 BFGS: 279 15:51:49 -399.587210 2.1448 BFGS: 280 15:51:50 -399.694783 2.0397 BFGS: 281 15:51:50 -399.804645 1.9501 BFGS: 282 15:51:51 -399.915513 1.8680 BFGS: 283 15:51:51 -400.027837 1.7927 BFGS: 284 15:51:52 -400.142549 1.7221 BFGS: 285 15:51:52 -400.259282 1.6548 BFGS: 286 15:51:52 -400.378508 1.5888 BFGS: 287 15:51:53 -400.500531 1.5257 BFGS: 288 15:51:54 -400.625343 1.4640 BFGS: 289 15:51:54 -400.753175 1.4027 BFGS: 290 15:51:55 -400.883837 1.3421 BFGS: 291 15:51:56 -401.017564 1.2820 BFGS: 292 15:51:56 -401.154274 1.2220 BFGS: 293 15:51:57 -401.294021 1.1853 BFGS: 294 15:51:57 -401.436832 1.2163 BFGS: 295 15:51:58 -401.582780 1.3499 BFGS: 296 15:51:58 -401.732133 1.5130 BFGS: 297 15:51:59 -401.884633 1.6792 BFGS: 298 15:52:00 -402.040519 1.8477 BFGS: 299 15:52:00 -402.199698 2.0238 BFGS: 300 15:52:00 -402.362023 2.1984 BFGS: 301 15:52:01 -402.527630 2.3758 BFGS: 302 15:52:02 -402.696435 2.5562 BFGS: 303 15:52:02 -402.868529 2.7390 BFGS: 304 15:52:02 -403.043617 2.9267 BFGS: 305 15:52:03 -403.221958 3.1038 BFGS: 306 15:52:04 -403.403422 3.2980 BFGS: 307 15:52:04 -403.588245 3.4918 BFGS: 308 15:52:05 -403.776203 3.6854 BFGS: 309 15:52:06 -403.967327 3.8809 BFGS: 310 15:52:07 -404.161656 4.0766 BFGS: 311 15:52:07 -404.359188 4.2765 BFGS: 312 15:52:09 -404.560378 4.4705 BFGS: 313 15:52:09 -404.764580 4.6759 BFGS: 314 15:52:10 -404.972132 4.8796 BFGS: 315 15:52:10 -405.183075 5.0832 BFGS: 316 15:52:11 -405.397468 5.2871 BFGS: 317 15:52:11 -405.615455 5.4905 BFGS: 318 15:52:12 -405.837026 5.6955 BFGS: 319 15:52:13 -406.062267 5.9007 BFGS: 320 15:52:13 -406.291274 6.1062 BFGS: 321 15:52:13 -406.524141 6.3117 BFGS: 322 15:52:14 -406.760983 6.5174 BFGS: 323 15:52:15 -407.001911 6.7229 BFGS: 324 15:52:16 -407.247110 6.9318 BFGS: 325 15:52:17 -407.496710 7.1371 BFGS: 326 15:52:18 -407.750964 7.3431 BFGS: 327 15:52:19 -408.009966 7.5487 BFGS: 328 15:52:19 -408.273810 7.7532 BFGS: 329 15:52:19 -408.542703 7.9574 BFGS: 330 15:52:20 -408.816786 8.1606 BFGS: 331 15:52:21 -409.096281 8.3634 BFGS: 332 15:52:21 -409.381553 8.5684 BFGS: 333 15:52:22 -409.672623 8.7715 BFGS: 334 15:52:23 -409.969707 8.9725 BFGS: 335 15:52:23 -410.273131 9.1729 BFGS: 336 15:52:24 -410.583413 9.3715 BFGS: 337 15:52:25 -410.900356 9.5725 BFGS: 338 15:52:25 -411.224322 9.7696 BFGS: 339 15:52:26 -411.555813 9.9672 BFGS: 340 15:52:26 -411.895168 10.1619 BFGS: 341 15:52:27 -412.242406 10.3592 BFGS: 342 15:52:27 -412.597705 10.5529 BFGS: 343 15:52:28 -412.961813 10.7472 BFGS: 344 15:52:28 -413.334683 10.9435 BFGS: 345 15:52:29 -413.717165 11.1299 BFGS: 346 15:52:30 -414.108893 11.3182 BFGS: 347 15:52:30 -414.510797 11.5087 BFGS: 348 15:52:31 -414.922859 11.6940 BFGS: 349 15:52:31 -415.346459 11.8886 BFGS: 350 15:52:32 -415.781041 12.0704 BFGS: 351 15:52:32 -416.228036 12.2588 BFGS: 352 15:52:33 -416.685444 12.4334 BFGS: 353 15:52:34 -417.157002 12.6338 BFGS: 354 15:52:34 -417.558492 12.9348 BFGS: 355 15:52:35 -418.082177 13.0856 BFGS: 356 15:52:35 -418.580415 13.2683 BFGS: 357 15:52:36 -419.131906 13.4194 BFGS: 358 15:52:37 -419.696006 13.4581 BFGS: 359 15:52:37 -420.268960 13.6454 BFGS: 360 15:52:37 -420.846411 13.8870 BFGS: 361 15:52:38 -421.436227 13.9969 BFGS: 362 15:52:38 -422.020057 14.0919 BFGS: 363 15:52:39 -422.653406 14.3276 BFGS: 364 15:52:39 -423.286950 14.5716 BFGS: 365 15:52:40 -423.923245 14.8140 BFGS: 366 15:52:40 -424.564005 15.0546 BFGS: 367 15:52:41 -425.210849 15.2899 BFGS: 368 15:52:41 -425.865226 15.5182 BFGS: 369 15:52:42 -426.528393 15.7504 BFGS: 370 15:52:43 -427.201717 15.9684 BFGS: 371 15:52:43 -427.886278 16.1841 BFGS: 372 15:52:44 -428.583935 16.5590 BFGS: 373 15:52:45 -429.295573 18.5460 BFGS: 374 15:52:45 -430.022514 20.4601 BFGS: 375 15:52:46 -430.765971 22.2929 BFGS: 376 15:52:46 -431.527504 24.0477 BFGS: 377 15:52:47 -432.308666 25.7293 BFGS: 378 15:52:47 -433.110574 27.3325 BFGS: 379 15:52:48 -433.935000 28.8541 BFGS: 380 15:52:49 -434.783278 30.3127 BFGS: 381 15:52:49 -435.655781 31.7019 BFGS: 382 15:52:49 -436.554063 33.0251 BFGS: 383 15:52:49 -437.478775 34.2836 BFGS: 384 15:52:49 -438.430815 35.4807 BFGS: 385 15:52:49 -439.410745 36.6187 BFGS: 386 15:52:49 -440.419399 37.7008 BFGS: 387 15:52:49 -441.456927 38.7355 BFGS: 388 15:52:49 -442.524516 39.7167 BFGS: 389 15:52:49 -443.621451 40.6505 BFGS: 390 15:52:50 -444.747946 41.5404 BFGS: 391 15:52:50 -445.903274 42.3891 BFGS: 392 15:52:50 -447.086621 43.2005 BFGS: 393 15:52:50 -448.296050 43.9796 BFGS: 394 15:52:50 -449.530745 44.7295 BFGS: 395 15:52:50 -450.788799 45.4549 BFGS: 396 15:52:50 -452.067950 46.1599 BFGS: 397 15:52:50 -453.365854 46.8483 BFGS: 398 15:52:51 -454.680480 47.5257 BFGS: 399 15:52:51 -456.008257 48.1970 BFGS: 400 15:52:52 -457.347168 48.8677 BFGS: 401 15:52:53 -458.695113 49.5453 BFGS: 402 15:52:54 -460.045472 50.2301 BFGS: 403 15:52:55 -461.394769 50.9259 BFGS: 404 15:52:55 -462.739741 51.6325 BFGS: 405 15:52:56 -464.077567 52.3519 BFGS: 406 15:52:57 -465.403654 53.0902 BFGS: 407 15:52:57 -466.716459 53.8478 BFGS: 408 15:52:58 -468.012910 54.6281 BFGS: 409 15:52:59 -469.291348 55.4333 BFGS: 410 15:52:59 -470.550185 56.2672 BFGS: 411 15:52:59 -471.789176 57.1314 BFGS: 412 15:53:00 -473.007198 58.0303 BFGS: 413 15:53:00 -474.207011 58.9625 BFGS: 414 15:53:01 -475.387100 59.9334 BFGS: 415 15:53:02 -476.529678 60.9124 BFGS: 416 15:53:03 -477.587724 61.8601 BFGS: 417 15:53:03 -478.572062 62.7584 BFGS: 418 15:53:04 -479.497865 63.6170 BFGS: 419 15:53:05 -480.377892 64.4327 BFGS: 420 15:53:05 -481.217153 65.2030 BFGS: 421 15:53:06 -482.022748 65.9198 BFGS: 422 15:53:07 -482.801921 66.5925 BFGS: 423 15:53:07 -483.557554 67.2105 BFGS: 424 15:53:08 -484.295491 67.7781 BFGS: 425 15:53:09 -485.016010 68.2804 BFGS: 426 15:53:09 -485.722397 68.7252 BFGS: 427 15:53:10 -486.415642 69.1013 BFGS: 428 15:53:10 -487.097630 69.4158 BFGS: 429 15:53:11 -487.769075 69.6510 BFGS: 430 15:53:12 -488.430711 69.8129 BFGS: 431 15:53:12 -489.081880 69.8884 BFGS: 432 15:53:13 -489.722988 69.8740 BFGS: 433 15:53:14 -490.353803 69.7612 BFGS: 434 15:53:15 -490.974024 69.5413 BFGS: 435 15:53:16 -491.583184 69.2045 BFGS: 436 15:53:17 -492.180688 68.7393 BFGS: 437 15:53:19 -492.765986 68.1350 BFGS: 438 15:53:20 -493.338296 67.3749 BFGS: 439 15:53:20 -493.896217 66.4314 BFGS: 440 15:53:21 -494.438858 65.2929 BFGS: 441 15:53:21 -494.964576 63.9245 BFGS: 442 15:53:21 -495.472308 62.2934 BFGS: 443 15:53:22 -495.960123 60.3572 BFGS: 444 15:53:23 -496.425363 58.0598 BFGS: 445 15:53:23 -496.866444 55.3295 BFGS: 446 15:53:24 -497.278846 52.0418 BFGS: 447 15:53:24 -497.660222 48.0357 BFGS: 448 15:53:25 -498.004822 43.0184 BFGS: 449 15:53:26 -498.307128 36.2667 BFGS: 450 15:53:27 -498.529840 27.4556 BFGS: 451 15:53:27 -498.656099 25.2691 BFGS: 452 15:53:28 -498.840236 24.7969 BFGS: 453 15:53:29 -498.969647 25.3943 BFGS: 454 15:53:29 -499.080378 26.0664 BFGS: 455 15:53:29 -499.185645 26.5143 BFGS: 456 15:53:30 -499.292112 26.6241 BFGS: 457 15:53:30 -499.403710 26.3522 BFGS: 458 15:53:31 -499.522265 25.6907 BFGS: 459 15:53:32 -499.648947 24.5873 BFGS: 460 15:53:33 -499.785241 22.9683 BFGS: 461 15:53:33 -499.932250 20.7464 BFGS: 462 15:53:34 -500.090467 17.8075 BFGS: 463 15:53:34 -500.262092 17.2198 BFGS: 464 15:53:35 -500.453580 17.3347 BFGS: 465 15:53:35 -500.679236 17.5503 BFGS: 466 15:53:36 -500.896426 17.8404 BFGS: 467 15:53:36 -501.200557 19.2513 BFGS: 468 15:53:37 -501.483308 23.7883 BFGS: 469 15:53:38 -501.779257 26.5131 BFGS: 470 15:53:39 -502.109076 28.4891 BFGS: 471 15:53:40 -502.477291 30.1295 BFGS: 472 15:53:40 -502.884737 31.5462 BFGS: 473 15:53:41 -503.328551 32.8504 BFGS: 474 15:53:42 -503.807536 34.0196 BFGS: 475 15:53:42 -504.318286 35.1179 BFGS: 476 15:53:43 -504.854501 36.1046 BFGS: 477 15:53:44 -505.408466 36.9894 BFGS: 478 15:53:44 -505.968666 37.7157 BFGS: 479 15:53:45 -506.525308 38.2513 BFGS: 480 15:53:46 -507.069774 38.5831 BFGS: 481 15:53:46 -507.584404 38.6656 BFGS: 482 15:53:47 -508.056748 38.4465 BFGS: 483 15:53:48 -508.470380 37.9425 BFGS: 484 15:53:48 -508.823234 36.9493 BFGS: 485 15:53:49 -509.113815 35.5701 BFGS: 486 15:53:51 -509.346877 33.7738 BFGS: 487 15:53:51 -509.531306 31.5297 BFGS: 488 15:53:52 -509.675824 28.8847 BFGS: 489 15:53:52 -509.789522 25.8094 BFGS: 490 15:53:53 -509.882813 22.0116 BFGS: 491 15:53:53 -509.946768 21.2404 BFGS: 492 15:53:54 -510.024022 20.7817 BFGS: 493 15:53:55 -510.089180 20.4856 BFGS: 494 15:53:55 -510.144621 20.3628 BFGS: 495 15:53:56 -510.208255 21.2643 BFGS: 496 15:53:57 -510.290158 22.2727 BFGS: 497 15:53:57 -510.394556 22.9834 BFGS: 498 15:53:58 -510.523458 23.4588 BFGS: 499 15:53:58 -510.676978 23.7621 BFGS: 500 15:53:59 -510.856500 23.9455 BFGS: 501 15:54:00 -511.060760 24.0271 BFGS: 502 15:54:01 -511.289799 24.0723 BFGS: 503 15:54:01 -511.544561 24.0535 BFGS: 504 15:54:02 -511.824307 24.0393 BFGS: 505 15:54:02 -512.128876 24.0052 BFGS: 506 15:54:03 -512.459171 23.9628 BFGS: 507 15:54:04 -512.814282 23.9066 BFGS: 508 15:54:04 -513.192557 23.8675 BFGS: 509 15:54:05 -513.594688 23.8237 BFGS: 510 15:54:06 -514.020161 23.7970 BFGS: 511 15:54:06 -514.467223 23.7460 BFGS: 512 15:54:07 -514.936413 23.7300 BFGS: 513 15:54:07 -515.426636 23.7007 BFGS: 514 15:54:08 -515.937333 23.6870 BFGS: 515 15:54:09 -516.467689 23.6692 BFGS: 516 15:54:09 -517.017140 23.6597 BFGS: 517 15:54:10 -517.585011 23.6488 BFGS: 518 15:54:10 -518.170846 23.6419 BFGS: 519 15:54:11 -518.773632 23.6246 BFGS: 520 15:54:12 -519.393785 23.6310 BFGS: 521 15:54:12 -520.030385 23.6110 BFGS: 522 15:54:13 -520.683025 23.6090 BFGS: 523 15:54:13 -521.351536 23.5888 BFGS: 524 15:54:14 -522.036124 23.5740 BFGS: 525 15:54:15 -522.735412 23.5483 BFGS: 526 15:54:16 -523.451052 23.5227 BFGS: 527 15:54:16 -524.182427 23.4786 BFGS: 528 15:54:17 -524.929793 23.4356 BFGS: 529 15:54:18 -525.693017 23.3751 BFGS: 530 15:54:18 -526.472660 23.3112 BFGS: 531 15:54:19 -527.265352 23.2309 BFGS: 532 15:54:20 -528.076181 23.1540 BFGS: 533 15:54:20 -528.903890 23.0452 BFGS: 534 15:54:21 -529.749745 22.9393 BFGS: 535 15:54:22 -530.610672 22.8016 BFGS: 536 15:54:22 -531.491631 22.6809 BFGS: 537 15:54:23 -532.391143 22.5055 BFGS: 538 15:54:23 -533.310887 22.3452 BFGS: 539 15:54:24 -534.250234 22.1366 BFGS: 540 15:54:24 -535.211061 21.9401 BFGS: 541 15:54:25 -536.192933 21.6971 BFGS: 542 15:54:26 -537.198068 21.4648 BFGS: 543 15:54:26 -538.224639 21.1879 BFGS: 544 15:54:27 -539.276269 20.9213 BFGS: 545 15:54:27 -540.350344 20.6080 BFGS: 546 15:54:28 -541.453771 20.3131 BFGS: 547 15:54:28 -542.583849 19.9937 BFGS: 548 15:54:29 -543.742996 19.6851 BFGS: 549 15:54:29 -544.932685 19.3254 BFGS: 550 15:54:30 -546.156542 19.0095 BFGS: 551 15:54:31 -547.410609 18.6486 BFGS: 552 15:54:31 -548.698248 18.3348 BFGS: 553 15:54:32 -550.022263 18.0041 BFGS: 554 15:54:32 -551.384493 17.7297 BFGS: 555 15:54:33 -552.779219 17.4292 BFGS: 556 15:54:34 -554.213717 17.2286 BFGS: 557 15:54:35 -555.678009 17.0153 BFGS: 558 15:54:35 -557.179395 16.9092 BFGS: 559 15:54:36 -558.708738 16.7933 BFGS: 560 15:54:36 -560.266084 16.7832 BFGS: 561 15:54:37 -561.838931 16.7932 BFGS: 562 15:54:37 -563.455357 16.8320 BFGS: 563 15:54:38 -565.139909 16.7992 BFGS: 564 15:54:39 -566.901017 16.7615 BFGS: 565 15:54:39 -568.731676 16.6545 BFGS: 566 15:54:40 -570.625180 16.5375 BFGS: 567 15:54:40 -572.551925 16.3990 BFGS: 568 15:54:41 -574.479766 16.2847 BFGS: 569 15:54:42 -576.372037 16.1778 BFGS: 570 15:54:43 -578.193237 16.1143 BFGS: 571 15:54:44 -579.623370 16.1342 BFGS: 572 15:54:45 -581.078949 16.1796 BFGS: 573 15:54:45 -582.465394 16.2764 BFGS: 574 15:54:46 -583.813881 16.3708 BFGS: 575 15:54:46 -585.112188 16.4486 BFGS: 576 15:54:47 -586.370041 16.4972 BFGS: 577 15:54:48 -587.589276 16.5182 BFGS: 578 15:54:48 -588.776316 16.5030 BFGS: 579 15:54:48 -589.933392 16.4514 BFGS: 580 15:54:49 -591.063257 16.3588 BFGS: 581 15:54:50 -592.170058 16.2267 BFGS: 582 15:54:51 -593.251829 16.0402 BFGS: 583 15:54:51 -594.315734 15.8074 BFGS: 584 15:54:52 -595.367417 15.5026 BFGS: 585 15:54:52 -596.390832 15.1469 BFGS: 586 15:54:53 -597.410167 14.6964 BFGS: 587 15:54:54 -598.406102 14.1720 BFGS: 588 15:54:55 -599.392783 13.5241 BFGS: 589 15:54:55 -600.355615 12.7812 BFGS: 590 15:54:56 -601.303967 11.8725 BFGS: 591 15:54:57 -602.215080 10.8161 BFGS: 592 15:54:58 -603.109785 9.4957 BFGS: 593 15:54:59 -603.936464 7.9652 BFGS: 594 15:54:59 -604.747009 5.8598 BFGS: 595 15:55:00 -605.390346 4.7554 BFGS: 596 15:55:01 -605.958131 5.8366 BFGS: 597 15:55:01 -606.041430 6.8029 BFGS: 598 15:55:03 -606.186564 7.3634 BFGS: 599 15:55:03 -606.494414 6.5117 BFGS: 600 15:55:05 -606.808012 5.3476 BFGS: 601 15:55:05 -606.992561 3.7793 BFGS: 602 15:55:06 -607.124649 2.4459 BFGS: 603 15:55:07 -607.191294 2.3794 BFGS: 604 15:55:07 -607.241748 1.9192 BFGS: 605 15:55:08 -607.282166 1.6156 BFGS: 606 15:55:09 -607.299967 1.8897 BFGS: 607 15:55:09 -607.305500 1.4026 BFGS: 608 15:55:09 -607.307055 0.7244 BFGS: 609 15:55:10 -607.307538 0.2037 BFGS: 610 15:55:11 -607.307643 0.0296 BFGS: 611 15:55:12 -607.307653 0.0132 BFGS: 612 15:55:13 -607.307654 0.0033 BFGS: 613 15:55:13 -607.307654 0.0005 BFGS: 614 15:55:14 -607.307654 0.0002 BFGS: 615 15:55:14 -607.307654 0.0001 BFGS: 616 15:55:15 -607.307654 0.0000 BFGS: 617 15:55:16 -607.307654 0.0000 BFGS: 618 15:55:16 -607.307654 0.0000 BFGS: 619 15:55:17 -607.307654 0.0000 BFGS: 620 15:55:17 -607.307654 0.0000 Minimization converged after 620 steps. Maximum force component: 6.932139812128097e-09 eV/Angstrom Maximum stress component: 3.664734830549298e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.50000000e-01 2.50000000e-01 2.13193538e-31] [7.50000000e-01 7.50000000e-01 1.28907543e-31] [7.50000000e-01 2.50000000e-01 2.45038433e-31] [2.50000000e-01 7.50000000e-01 3.61797210e-31] [6.63636602e-01 1.66818876e-33 1.20873842e-33] [3.36363398e-01 0.00000000e+00 7.93787090e-34] [8.36363398e-01 5.00000000e-01 0.00000000e+00] [1.63636602e-01 5.00000000e-01 0.00000000e+00] [8.49390334e-01 0.00000000e+00 5.00000000e-01] [1.50609666e-01 0.00000000e+00 5.00000000e-01] [6.50609666e-01 5.00000000e-01 5.00000000e-01] [3.49390334e-01 5.00000000e-01 5.00000000e-01] [2.94880175e-35 5.27354171e-02 2.55630762e-35] [4.10236472e-35 9.47264583e-01 0.00000000e+00] [5.00000000e-01 4.47264583e-01 0.00000000e+00] [5.00000000e-01 5.52735417e-01 7.63743963e-35] [7.47099413e-01 8.65644888e-01 5.00000000e-01] [2.52900587e-01 1.34355112e-01 5.00000000e-01] [2.52900587e-01 8.65644888e-01 5.00000000e-01] [7.47099413e-01 1.34355112e-01 5.00000000e-01] [7.52900587e-01 6.34355112e-01 5.00000000e-01] [2.47099413e-01 3.65644888e-01 5.00000000e-01] [2.47099413e-01 6.34355112e-01 5.00000000e-01] [7.52900587e-01 3.65644888e-01 5.00000000e-01]] cellpar = Cell([4.071048235012471, 11.826160401262257, 2.049074050973413]) forces = [[ 0.00000000e+00 1.49267130e-28 1.29314753e-29] [ 4.01436349e-31 -1.49267130e-28 1.29314753e-29] [ 8.02872699e-31 -7.46335648e-29 -6.46573764e-30] [ 0.00000000e+00 0.00000000e+00 -6.46573764e-30] [-2.51957722e-09 -5.83074725e-31 1.29314753e-29] [ 2.51957722e-09 2.91537362e-31 1.29314753e-29] [ 2.51957722e-09 0.00000000e+00 -2.58629506e-29] [-2.51957722e-09 0.00000000e+00 -2.58629506e-29] [-6.81123485e-10 0.00000000e+00 2.58629506e-29] [ 6.81123485e-10 0.00000000e+00 0.00000000e+00] [ 6.81123485e-10 0.00000000e+00 -1.29314753e-29] [-6.81123485e-10 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 6.93213981e-09 0.00000000e+00] [ 0.00000000e+00 -6.93213981e-09 0.00000000e+00] [ 0.00000000e+00 -6.93213981e-09 3.23286882e-30] [-4.01436349e-31 6.93213981e-09 3.23286882e-30] [ 5.39706339e-09 1.50731549e-09 3.03661024e-10] [-5.39706339e-09 -1.50731549e-09 3.03661024e-10] [-5.39706339e-09 1.50731549e-09 -3.03661024e-10] [ 5.39706339e-09 -1.50731549e-09 -3.03661024e-10] [-5.39706339e-09 -1.50731549e-09 -3.03661024e-10] [ 5.39706339e-09 1.50731549e-09 -3.03661024e-10] [ 5.39706339e-09 -1.50731549e-09 3.03661024e-10] [-5.39706339e-09 1.50731549e-09 3.03661024e-10]] stress = [-3.24068707e-10 1.27085152e-10 3.66473483e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -25.304485582512196 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_oP24_50_eghi_m, while relaxed is A2B_oC24_65_eghi_q. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.