element(s): ['O', 'Si'] AFLOW prototype label: A2B_oP24_48_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: ['8.2508', '1.1477432', '0.54880739', '0.53383947', '0.39942263', '0.38668341', '0.4158417', '0.34881125', '0.45181576'] 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 0.25 ] [0.28383947 0. 0. ] [0.14942263 0. 0.5 ] [0. 0.13668341 0. ] [0.1658417 0.09881125 0.20181576]] spacegroup = 48 cell = [[8.2508, 0, 0], [0, 9.4698, 0], [0, 0, 4.5281]] ========================================= Step Time Energy fmax BFGS: 0 15:49:35 -125.739513 35.7295 BFGS: 1 15:49:35 -139.064971 19.5795 BFGS: 2 15:49:35 -148.564972 21.3319 BFGS: 3 15:49:35 -154.972258 17.0788 BFGS: 4 15:49:35 -160.831000 14.6122 BFGS: 5 15:49:35 -166.219981 14.3466 BFGS: 6 15:49:35 -170.067461 9.5844 BFGS: 7 15:49:35 -173.382527 7.0973 BFGS: 8 15:49:35 -175.202547 4.2701 BFGS: 9 15:49:35 -176.463408 4.7915 BFGS: 10 15:49:35 -177.680826 5.6142 BFGS: 11 15:49:35 -179.385858 7.2249 BFGS: 12 15:49:35 -181.525654 9.4036 BFGS: 13 15:49:35 -184.096074 11.5831 BFGS: 14 15:49:36 -186.996180 11.9980 BFGS: 15 15:49:36 -189.454009 4.2868 BFGS: 16 15:49:37 -189.662884 23.2842 BFGS: 17 15:49:37 -190.642659 5.7668 BFGS: 18 15:49:38 -191.174122 3.3832 BFGS: 19 15:49:38 -191.525587 3.3655 BFGS: 20 15:49:39 -191.847525 3.2877 BFGS: 21 15:49:39 -192.164603 3.1926 BFGS: 22 15:49:40 -192.492074 3.0893 BFGS: 23 15:49:40 -192.830506 3.2773 BFGS: 24 15:49:41 -193.173870 4.0651 BFGS: 25 15:49:41 -193.533612 4.7940 BFGS: 26 15:49:42 -193.917642 5.4370 BFGS: 27 15:49:42 -194.344266 6.0049 BFGS: 28 15:49:43 -194.831478 6.4874 BFGS: 29 15:49:43 -195.407429 6.8831 BFGS: 30 15:49:44 -196.085842 7.1606 BFGS: 31 15:49:44 -196.872389 7.3145 BFGS: 32 15:49:45 -197.786460 7.3396 BFGS: 33 15:49:45 -198.839588 7.2449 BFGS: 34 15:49:46 -200.040074 7.0422 BFGS: 35 15:49:46 -201.389905 6.7510 BFGS: 36 15:49:47 -202.875287 6.3974 BFGS: 37 15:49:47 -204.476827 5.9974 BFGS: 38 15:49:48 -206.162396 5.5945 BFGS: 39 15:49:48 -207.891712 5.2150 BFGS: 40 15:49:49 -209.608455 5.1005 BFGS: 41 15:49:50 -211.058291 5.0457 BFGS: 42 15:49:50 -212.652313 5.1243 BFGS: 43 15:49:51 -213.853779 4.9602 BFGS: 44 15:49:51 -214.947568 4.8085 BFGS: 45 15:49:52 -215.849969 4.8034 BFGS: 46 15:49:52 -216.625696 4.9195 BFGS: 47 15:49:53 -217.290207 5.0436 BFGS: 48 15:49:53 -217.874707 5.1428 BFGS: 49 15:49:54 -218.397386 5.2160 BFGS: 50 15:49:55 -218.874784 5.2546 BFGS: 51 15:49:55 -219.316751 5.2579 BFGS: 52 15:49:56 -219.731048 5.2298 BFGS: 53 15:49:56 -220.121850 5.1709 BFGS: 54 15:49:57 -220.492661 5.0820 BFGS: 55 15:49:58 -220.845302 4.9628 BFGS: 56 15:49:58 -221.181257 4.8278 BFGS: 57 15:50:00 -221.500592 4.6657 BFGS: 58 15:50:00 -221.803847 4.4831 BFGS: 59 15:50:01 -222.091777 4.2912 BFGS: 60 15:50:02 -222.364123 4.0781 BFGS: 61 15:50:03 -222.621452 3.8605 BFGS: 62 15:50:03 -222.863673 3.6430 BFGS: 63 15:50:04 -223.091504 3.4011 BFGS: 64 15:50:05 -223.304168 3.1555 BFGS: 65 15:50:05 -223.502740 2.8998 BFGS: 66 15:50:06 -223.686844 2.6427 BFGS: 67 15:50:06 -223.857904 2.3784 BFGS: 68 15:50:07 -224.015725 2.1187 BFGS: 69 15:50:07 -224.162072 1.8516 BFGS: 70 15:50:07 -224.296560 1.5937 BFGS: 71 15:50:08 -224.421353 1.3816 BFGS: 72 15:50:09 -224.535816 1.4325 BFGS: 73 15:50:09 -224.642842 1.4578 BFGS: 74 15:50:10 -224.741494 1.4991 BFGS: 75 15:50:11 -224.834180 1.5107 BFGS: 76 15:50:11 -224.920283 1.5389 BFGS: 77 15:50:12 -225.002387 1.5337 BFGS: 78 15:50:12 -225.079822 1.5440 BFGS: 79 15:50:13 -225.155066 1.5240 BFGS: 80 15:50:14 -225.226805 1.5154 BFGS: 81 15:50:14 -225.297185 1.4784 BFGS: 82 15:50:14 -225.365740 1.4471 BFGS: 83 15:50:15 -225.433249 1.3945 BFGS: 84 15:50:16 -225.499739 1.3389 BFGS: 85 15:50:17 -225.565828 1.2661 BFGS: 86 15:50:17 -225.631374 1.3216 BFGS: 87 15:50:17 -225.696747 1.3825 BFGS: 88 15:50:18 -225.761837 1.4248 BFGS: 89 15:50:18 -225.826960 1.4480 BFGS: 90 15:50:18 -225.891878 1.4801 BFGS: 91 15:50:19 -225.956690 1.5348 BFGS: 92 15:50:19 -226.021348 1.5815 BFGS: 93 15:50:20 -226.085854 1.6193 BFGS: 94 15:50:21 -226.150147 1.6491 BFGS: 95 15:50:21 -226.214198 1.6707 BFGS: 96 15:50:22 -226.277954 1.6852 BFGS: 97 15:50:22 -226.341387 1.6932 BFGS: 98 15:50:23 -226.404658 1.6958 BFGS: 99 15:50:23 -226.467341 1.6934 BFGS: 100 15:50:24 -226.529675 1.6889 BFGS: 101 15:50:25 -226.591860 1.6835 BFGS: 102 15:50:26 -226.654951 1.6798 BFGS: 103 15:50:26 -226.716344 1.6826 BFGS: 104 15:50:27 -226.777947 1.6781 BFGS: 105 15:50:28 -226.839982 1.6682 BFGS: 106 15:50:30 -226.902308 1.6636 BFGS: 107 15:50:30 -226.965007 1.6517 BFGS: 108 15:50:31 -227.027841 1.6396 BFGS: 109 15:50:32 -227.090844 1.6276 BFGS: 110 15:50:33 -227.154033 1.6156 BFGS: 111 15:50:33 -227.217418 1.6390 BFGS: 112 15:50:34 -227.281002 1.7240 BFGS: 113 15:50:34 -227.344877 1.7999 BFGS: 114 15:50:35 -227.408776 1.8837 BFGS: 115 15:50:36 -227.472774 1.9649 BFGS: 116 15:50:37 -227.536984 2.0265 BFGS: 117 15:50:37 -227.602027 2.1057 BFGS: 118 15:50:37 -227.667217 2.1809 BFGS: 119 15:50:37 -227.732344 2.2546 BFGS: 120 15:50:38 -227.797562 2.3364 BFGS: 121 15:50:39 -227.862772 2.4166 BFGS: 122 15:50:39 -227.927986 2.4976 BFGS: 123 15:50:40 -227.993045 2.5788 BFGS: 124 15:50:40 -228.057842 2.6603 BFGS: 125 15:50:40 -228.122252 2.7423 BFGS: 126 15:50:41 -228.186191 2.8242 BFGS: 127 15:50:42 -228.249529 2.9073 BFGS: 128 15:50:42 -228.312251 2.9909 BFGS: 129 15:50:43 -228.374213 3.0761 BFGS: 130 15:50:45 -228.434334 3.1839 BFGS: 131 15:50:45 -228.492491 3.3489 BFGS: 132 15:50:46 -228.548751 3.5146 BFGS: 133 15:50:46 -228.603372 3.6802 BFGS: 134 15:50:47 -228.657194 3.8483 BFGS: 135 15:50:47 -228.711121 4.0205 BFGS: 136 15:50:48 -228.766259 4.1878 BFGS: 137 15:50:48 -228.820027 4.3566 BFGS: 138 15:50:48 -228.872875 4.5329 BFGS: 139 15:50:49 -228.925537 4.7084 BFGS: 140 15:50:49 -228.977825 4.8873 BFGS: 141 15:50:50 -229.030487 5.0582 BFGS: 142 15:50:50 -229.084705 5.2410 BFGS: 143 15:50:51 -229.139948 5.4092 BFGS: 144 15:50:53 -229.196069 5.5789 BFGS: 145 15:50:53 -229.253740 5.7463 BFGS: 146 15:50:54 -229.314672 5.9036 BFGS: 147 15:50:55 -229.378416 6.0605 BFGS: 148 15:50:56 -229.445271 6.2135 BFGS: 149 15:50:56 -229.516340 6.3672 BFGS: 150 15:50:58 -229.594247 6.5046 BFGS: 151 15:50:59 -229.678159 6.6353 BFGS: 152 15:51:00 -229.769249 6.7633 BFGS: 153 15:51:00 -229.869155 6.8883 BFGS: 154 15:51:01 -229.979889 7.0102 BFGS: 155 15:51:01 -230.103968 7.1295 BFGS: 156 15:51:02 -230.244763 7.2474 BFGS: 157 15:51:02 -230.406560 7.3668 BFGS: 158 15:51:03 -230.593969 7.4857 BFGS: 159 15:51:03 -230.813979 7.6141 BFGS: 160 15:51:04 -231.075059 7.7541 BFGS: 161 15:51:04 -231.387081 7.9109 BFGS: 162 15:51:05 -231.760268 8.0939 BFGS: 163 15:51:05 -232.199739 8.3126 BFGS: 164 15:51:07 -232.696506 8.5643 BFGS: 165 15:51:07 -233.201585 8.8692 BFGS: 166 15:51:09 -233.645579 9.2042 BFGS: 167 15:51:09 -233.993244 9.4739 BFGS: 168 15:51:09 -234.270038 9.5874 BFGS: 169 15:51:09 -234.524941 9.5603 BFGS: 170 15:51:10 -234.780441 9.4284 BFGS: 171 15:51:11 -235.039262 9.2225 BFGS: 172 15:51:11 -235.298679 8.9733 BFGS: 173 15:51:12 -235.555272 8.7046 BFGS: 174 15:51:12 -235.805927 8.4305 BFGS: 175 15:51:13 -236.048171 8.1588 BFGS: 176 15:51:14 -236.280308 7.8932 BFGS: 177 15:51:14 -236.501414 7.6350 BFGS: 178 15:51:16 -236.711247 7.3846 BFGS: 179 15:51:17 -236.910119 7.1416 BFGS: 180 15:51:18 -237.098986 6.9059 BFGS: 181 15:51:18 -237.278458 6.7588 BFGS: 182 15:51:19 -237.450140 6.7542 BFGS: 183 15:51:19 -237.615131 6.7500 BFGS: 184 15:51:20 -237.774684 6.7460 BFGS: 185 15:51:21 -237.930189 6.7425 BFGS: 186 15:51:21 -238.082578 6.7385 BFGS: 187 15:51:22 -238.233100 6.7348 BFGS: 188 15:51:22 -238.382520 6.7311 BFGS: 189 15:51:24 -238.531790 6.7303 BFGS: 190 15:51:24 -238.681723 6.7289 BFGS: 191 15:51:25 -238.831914 6.7243 BFGS: 192 15:51:25 -238.983696 6.7258 BFGS: 193 15:51:25 -239.136201 6.7195 BFGS: 194 15:51:25 -239.290048 6.7132 BFGS: 195 15:51:26 -239.444968 6.7065 BFGS: 196 15:51:26 -239.593547 6.7042 BFGS: 197 15:51:28 -239.828460 6.6839 BFGS: 198 15:51:29 -240.066192 6.6626 BFGS: 199 15:51:30 -240.304727 6.6463 BFGS: 200 15:51:31 -240.546899 6.6244 BFGS: 201 15:51:32 -240.792240 6.6002 BFGS: 202 15:51:33 -241.039278 6.5784 BFGS: 203 15:51:33 -241.290499 6.5527 BFGS: 204 15:51:34 -241.543859 6.5260 BFGS: 205 15:51:34 -241.801598 6.5000 BFGS: 206 15:51:34 -242.062419 6.4739 BFGS: 207 15:51:35 -242.327252 6.4478 BFGS: 208 15:51:35 -242.596927 6.4223 BFGS: 209 15:51:36 -242.871551 6.3969 BFGS: 210 15:51:37 -243.151897 6.3726 BFGS: 211 15:51:38 -243.438554 6.3428 BFGS: 212 15:51:38 -243.731302 6.3210 BFGS: 213 15:51:39 -244.031861 6.4350 BFGS: 214 15:51:40 -244.340872 6.7726 BFGS: 215 15:51:41 -244.659371 7.1137 BFGS: 216 15:51:42 -244.987798 7.4545 BFGS: 217 15:51:42 -245.327150 7.7942 BFGS: 218 15:51:42 -245.677810 8.1271 BFGS: 219 15:51:43 -246.042563 8.4562 BFGS: 220 15:51:43 -246.423658 8.7813 BFGS: 221 15:51:44 -246.820137 9.1014 BFGS: 222 15:51:44 -247.232465 9.4138 BFGS: 223 15:51:45 -247.662448 9.7149 BFGS: 224 15:51:45 -248.113086 10.0048 BFGS: 225 15:51:46 -248.582585 10.2789 BFGS: 226 15:51:46 -249.077211 10.5396 BFGS: 227 15:51:47 -249.596458 10.7846 BFGS: 228 15:51:47 -250.141545 11.0113 BFGS: 229 15:51:48 -250.713866 11.2192 BFGS: 230 15:51:48 -251.314807 11.4064 BFGS: 231 15:51:49 -251.945797 11.5726 BFGS: 232 15:51:49 -252.608150 11.7165 BFGS: 233 15:51:50 -253.303430 11.8381 BFGS: 234 15:51:51 -254.030248 11.9368 BFGS: 235 15:51:52 -254.793584 12.0126 BFGS: 236 15:51:52 -255.592967 12.0674 BFGS: 237 15:51:53 -256.429750 12.1013 BFGS: 238 15:51:53 -257.302831 12.1151 BFGS: 239 15:51:53 -258.212797 12.1068 BFGS: 240 15:51:54 -259.160149 12.0815 BFGS: 241 15:51:55 -260.142594 12.0370 BFGS: 242 15:51:55 -261.164368 11.9800 BFGS: 243 15:51:56 -262.223900 12.2677 BFGS: 244 15:51:56 -263.320988 12.5514 BFGS: 245 15:51:56 -264.453572 12.8264 BFGS: 246 15:51:57 -265.622780 13.1002 BFGS: 247 15:51:57 -266.827237 13.3714 BFGS: 248 15:51:57 -268.066760 13.6590 BFGS: 249 15:51:58 -269.335646 13.9224 BFGS: 250 15:51:59 -270.641304 14.1981 BFGS: 251 15:51:59 -271.976766 14.4565 BFGS: 252 15:51:59 -273.345594 14.7139 BFGS: 253 15:51:59 -274.745114 14.9812 BFGS: 254 15:52:00 -276.170320 15.2418 BFGS: 255 15:52:00 -277.626739 15.4936 BFGS: 256 15:52:01 -279.113928 15.7658 BFGS: 257 15:52:02 -280.621974 16.0035 BFGS: 258 15:52:02 -282.161792 16.2555 BFGS: 259 15:52:03 -283.720825 16.5051 BFGS: 260 15:52:03 -285.300652 16.7441 BFGS: 261 15:52:04 -286.902644 16.9743 BFGS: 262 15:52:04 -288.532567 17.1968 BFGS: 263 15:52:05 -290.185217 17.4175 BFGS: 264 15:52:05 -291.859136 17.6511 BFGS: 265 15:52:06 -293.546420 17.8680 BFGS: 266 15:52:06 -295.254856 18.0756 BFGS: 267 15:52:07 -296.987103 18.2849 BFGS: 268 15:52:08 -298.736306 18.5268 BFGS: 269 15:52:08 -300.490581 18.7274 BFGS: 270 15:52:09 -302.269037 18.9263 BFGS: 271 15:52:09 -304.065346 19.1537 BFGS: 272 15:52:10 -305.859186 19.2890 BFGS: 273 15:52:10 -307.672071 19.4736 BFGS: 274 15:52:11 -309.503293 19.6484 BFGS: 275 15:52:11 -311.349575 19.8167 BFGS: 276 15:52:12 -313.208135 19.9820 BFGS: 277 15:52:13 -315.077349 20.1424 BFGS: 278 15:52:14 -316.956483 20.3072 BFGS: 279 15:52:14 -318.840040 20.4589 BFGS: 280 15:52:14 -320.735124 20.6227 BFGS: 281 15:52:15 -322.636438 20.7940 BFGS: 282 15:52:16 -324.536074 20.9465 BFGS: 283 15:52:16 -326.451067 21.0780 BFGS: 284 15:52:17 -328.373984 21.2154 BFGS: 285 15:52:17 -330.301001 21.3500 BFGS: 286 15:52:18 -332.230125 21.4805 BFGS: 287 15:52:18 -334.159891 21.5853 BFGS: 288 15:52:19 -336.106688 21.7267 BFGS: 289 15:52:20 -338.041464 21.8469 BFGS: 290 15:52:20 -339.977358 21.9482 BFGS: 291 15:52:21 -341.916422 22.0263 BFGS: 292 15:52:21 -343.857637 22.0989 BFGS: 293 15:52:22 -345.797398 22.1648 BFGS: 294 15:52:23 -347.734435 22.2238 BFGS: 295 15:52:24 -349.668442 22.2942 BFGS: 296 15:52:24 -351.595018 22.3389 BFGS: 297 15:52:25 -353.518998 22.3791 BFGS: 298 15:52:26 -355.437069 22.4198 BFGS: 299 15:52:26 -357.345989 22.4478 BFGS: 300 15:52:27 -359.250299 22.4948 BFGS: 301 15:52:27 -361.161755 22.5547 BFGS: 302 15:52:28 -363.049506 22.6002 BFGS: 303 15:52:28 -364.933420 22.6366 BFGS: 304 15:52:29 -366.807311 22.6543 BFGS: 305 15:52:29 -368.678840 22.6774 BFGS: 306 15:52:30 -370.540757 22.7089 BFGS: 307 15:52:30 -372.404497 22.7433 BFGS: 308 15:52:31 -374.253499 22.7773 BFGS: 309 15:52:32 -376.097507 22.8376 BFGS: 310 15:52:33 -377.937438 22.9175 BFGS: 311 15:52:33 -379.788536 22.9926 BFGS: 312 15:52:34 -381.634803 23.1003 BFGS: 313 15:52:35 -383.501004 23.2131 BFGS: 314 15:52:35 -385.366501 23.3385 BFGS: 315 15:52:36 -387.248295 23.4892 BFGS: 316 15:52:36 -389.149298 23.6654 BFGS: 317 15:52:36 -391.074840 23.8966 BFGS: 318 15:52:37 -393.040439 24.1368 BFGS: 319 15:52:37 -395.023827 24.4122 BFGS: 320 15:52:38 -397.050463 24.7315 BFGS: 321 15:52:38 -399.117469 25.0499 BFGS: 322 15:52:39 -401.207385 25.4059 BFGS: 323 15:52:40 -403.345497 25.7925 BFGS: 324 15:52:41 -405.519644 26.1872 BFGS: 325 15:52:41 -407.728341 26.6095 BFGS: 326 15:52:42 -409.980932 27.0729 BFGS: 327 15:52:43 -412.278737 27.5340 BFGS: 328 15:52:44 -414.606551 27.9859 BFGS: 329 15:52:45 -416.967116 28.4487 BFGS: 330 15:52:45 -419.365783 28.9240 BFGS: 331 15:52:46 -421.802051 29.3785 BFGS: 332 15:52:47 -424.262814 29.8148 BFGS: 333 15:52:48 -426.750487 30.2268 BFGS: 334 15:52:49 -429.259968 30.6020 BFGS: 335 15:52:49 -431.785839 30.9808 BFGS: 336 15:52:50 -434.330169 31.2390 BFGS: 337 15:52:51 -436.867786 31.4430 BFGS: 338 15:52:51 -439.399092 31.4837 BFGS: 339 15:52:52 -441.920036 31.4758 BFGS: 340 15:52:53 -444.458232 31.2490 BFGS: 341 15:52:54 -447.120451 30.9692 BFGS: 342 15:52:54 -449.872934 30.4570 BFGS: 343 15:52:54 -452.809027 29.7040 BFGS: 344 15:52:56 -455.977230 28.7625 BFGS: 345 15:52:56 -458.361251 27.8867 BFGS: 346 15:52:57 -460.207369 27.1929 BFGS: 347 15:52:58 -461.779883 26.6217 BFGS: 348 15:52:58 -463.181483 26.1354 BFGS: 349 15:53:00 -464.484163 25.5981 BFGS: 350 15:53:01 -465.676453 25.1426 BFGS: 351 15:53:01 -466.815917 24.7405 BFGS: 352 15:53:02 -467.906980 24.3119 BFGS: 353 15:53:03 -468.949358 23.9148 BFGS: 354 15:53:04 -469.957892 23.5356 BFGS: 355 15:53:05 -470.942212 23.1970 BFGS: 356 15:53:06 -471.906507 22.8294 BFGS: 357 15:53:06 -472.839588 22.5192 BFGS: 358 15:53:07 -473.770274 22.1776 BFGS: 359 15:53:07 -474.672431 21.9000 BFGS: 360 15:53:08 -475.578723 21.5892 BFGS: 361 15:53:09 -476.459482 21.3509 BFGS: 362 15:53:09 -477.351146 21.0731 BFGS: 363 15:53:10 -478.220932 20.8725 BFGS: 364 15:53:11 -479.104577 20.6346 BFGS: 365 15:53:12 -480.030615 20.1760 BFGS: 366 15:53:13 -480.981142 19.7682 BFGS: 367 15:53:14 -481.980184 19.3692 BFGS: 368 15:53:14 -483.035262 18.9510 BFGS: 369 15:53:15 -484.137174 18.5449 BFGS: 370 15:53:16 -485.287672 18.1233 BFGS: 371 15:53:17 -486.476308 17.6831 BFGS: 372 15:53:19 -487.697338 17.2606 BFGS: 373 15:53:19 -488.941021 16.8282 BFGS: 374 15:53:20 -490.198820 16.4998 BFGS: 375 15:53:21 -491.447161 16.2381 BFGS: 376 15:53:21 -492.680259 16.0250 BFGS: 377 15:53:22 -493.870844 15.8772 BFGS: 378 15:53:23 -495.007840 15.8264 BFGS: 379 15:53:23 -495.977196 16.0488 BFGS: 380 15:53:24 -497.070009 15.9389 BFGS: 381 15:53:25 -498.062778 15.8760 BFGS: 382 15:53:26 -499.042542 15.7444 BFGS: 383 15:53:27 -499.980413 15.5665 BFGS: 384 15:53:28 -500.894782 15.3351 BFGS: 385 15:53:28 -501.778588 15.0657 BFGS: 386 15:53:29 -502.634976 14.7561 BFGS: 387 15:53:29 -503.462362 14.4111 BFGS: 388 15:53:29 -504.261252 14.0309 BFGS: 389 15:53:29 -505.030632 13.6180 BFGS: 390 15:53:30 -505.770334 13.1728 BFGS: 391 15:53:30 -506.479337 12.6968 BFGS: 392 15:53:31 -507.157222 12.1901 BFGS: 393 15:53:31 -507.802845 11.6539 BFGS: 394 15:53:32 -508.415735 11.0880 BFGS: 395 15:53:33 -508.994523 10.4936 BFGS: 396 15:53:34 -509.538917 9.8698 BFGS: 397 15:53:35 -510.047608 9.2312 BFGS: 398 15:53:36 -510.520305 8.5552 BFGS: 399 15:53:36 -510.954999 7.8533 BFGS: 400 15:53:37 -511.352335 7.1412 BFGS: 401 15:53:37 -511.709379 6.6999 BFGS: 402 15:53:38 -512.032019 6.6912 BFGS: 403 15:53:38 -512.300619 6.6650 BFGS: 404 15:53:39 -512.554270 6.7152 BFGS: 405 15:53:39 -512.726206 6.6514 BFGS: 406 15:53:40 -512.884679 6.7097 BFGS: 407 15:53:41 -512.988859 6.7274 BFGS: 408 15:53:42 -513.059504 7.0737 BFGS: 409 15:53:43 -513.094811 7.5468 BFGS: 410 15:53:44 -513.112139 7.7864 BFGS: 411 15:53:44 -513.123668 7.8909 BFGS: 412 15:53:45 -513.135361 8.1237 BFGS: 413 15:53:46 -513.142093 8.5402 BFGS: 414 15:53:47 -513.146047 8.7876 BFGS: 415 15:53:48 -513.147899 8.8779 BFGS: 416 15:53:48 -513.148836 8.9117 BFGS: 417 15:53:49 -513.149241 8.9240 BFGS: 418 15:53:50 -513.149560 8.9182 BFGS: 419 15:53:50 -513.149664 8.9131 BFGS: 420 15:53:51 -513.149726 8.9073 BFGS: 421 15:53:52 -513.149749 8.9063 BFGS: 422 15:53:52 -513.149766 8.9056 BFGS: 423 15:53:53 -513.149773 8.9058 BFGS: 424 15:53:54 -513.149833 8.9069 BFGS: 425 15:53:54 -513.149953 8.9083 BFGS: 426 15:53:55 -513.150301 8.9107 BFGS: 427 15:53:56 -513.151179 8.9135 BFGS: 428 15:53:57 -513.153516 8.9159 BFGS: 429 15:53:58 -513.159603 8.9138 BFGS: 430 15:53:58 -513.175590 8.8977 BFGS: 431 15:53:58 -513.217269 8.8273 BFGS: 432 15:53:58 -513.323768 8.6009 BFGS: 433 15:53:58 -513.576790 8.8269 BFGS: 434 15:53:58 -513.942357 8.7519 BFGS: 435 15:53:58 -514.435458 8.2698 BFGS: 436 15:53:58 -514.983182 7.4002 BFGS: 437 15:53:59 -515.373343 6.5924 BFGS: 438 15:53:59 -515.677413 5.8151 BFGS: 439 15:53:59 -515.919901 5.0815 BFGS: 440 15:53:59 -516.111622 4.8545 BFGS: 441 15:53:59 -516.258666 4.6315 BFGS: 442 15:53:59 -516.365109 4.4064 BFGS: 443 15:54:00 -516.434406 4.1512 BFGS: 444 15:54:01 -516.469385 3.8929 BFGS: 445 15:54:01 -516.477280 3.7457 BFGS: 446 15:54:01 -516.480369 3.6682 BFGS: 447 15:54:02 -516.481579 3.5995 BFGS: 448 15:54:03 -516.481896 3.5834 BFGS: 449 15:54:04 -516.482867 3.5295 BFGS: 450 15:54:04 -516.483960 3.4931 BFGS: 451 15:54:05 -516.488146 3.3984 BFGS: 452 15:54:06 -516.497581 3.2638 BFGS: 453 15:54:07 -516.523553 3.0301 BFGS: 454 15:54:08 -516.588919 3.2095 BFGS: 455 15:54:08 -516.691133 3.4543 BFGS: 456 15:54:09 -516.836686 3.6886 BFGS: 457 15:54:10 -517.020897 3.9057 BFGS: 458 15:54:11 -517.238116 4.1075 BFGS: 459 15:54:11 -517.480767 4.3085 BFGS: 460 15:54:12 -517.744544 4.5029 BFGS: 461 15:54:13 -518.021762 4.6863 BFGS: 462 15:54:13 -518.311819 4.8679 BFGS: 463 15:54:14 -518.610803 5.0458 BFGS: 464 15:54:15 -518.912408 5.2213 BFGS: 465 15:54:15 -519.218383 5.3942 BFGS: 466 15:54:16 -519.525996 5.5609 BFGS: 467 15:54:16 -519.836331 5.7263 BFGS: 468 15:54:17 -520.149238 5.8859 BFGS: 469 15:54:17 -520.461555 6.0457 BFGS: 470 15:54:18 -520.772023 6.1999 BFGS: 471 15:54:19 -521.083140 6.3488 BFGS: 472 15:54:19 -521.391273 6.4919 BFGS: 473 15:54:20 -521.698493 6.7706 BFGS: 474 15:54:20 -522.002290 7.0315 BFGS: 475 15:54:20 -522.301487 7.2929 BFGS: 476 15:54:21 -522.598364 7.5576 BFGS: 477 15:54:21 -522.891067 7.8184 BFGS: 478 15:54:22 -523.179062 8.0746 BFGS: 479 15:54:23 -523.462071 8.3249 BFGS: 480 15:54:24 -523.740456 8.5554 BFGS: 481 15:54:25 -524.010275 8.7714 BFGS: 482 15:54:25 -524.278196 9.0212 BFGS: 483 15:54:26 -524.541267 9.2383 BFGS: 484 15:54:27 -524.798140 9.4383 BFGS: 485 15:54:28 -525.051106 9.6266 BFGS: 486 15:54:29 -525.301104 9.8078 BFGS: 487 15:54:29 -525.547435 9.9755 BFGS: 488 15:54:30 -525.790449 10.1298 BFGS: 489 15:54:30 -526.029994 10.2584 BFGS: 490 15:54:30 -526.267531 10.3806 BFGS: 491 15:54:31 -526.503043 10.4844 BFGS: 492 15:54:31 -526.736150 10.5725 BFGS: 493 15:54:32 -526.967329 10.6166 BFGS: 494 15:54:33 -527.198153 10.6538 BFGS: 495 15:54:33 -527.431294 10.7006 BFGS: 496 15:54:34 -527.665126 10.6687 BFGS: 497 15:54:34 -527.901623 10.6367 BFGS: 498 15:54:36 -528.141122 10.5655 BFGS: 499 15:54:36 -528.390100 10.4668 BFGS: 500 15:54:37 -528.652355 10.3341 BFGS: 501 15:54:37 -528.934035 10.1090 BFGS: 502 15:54:38 -529.251652 9.8176 BFGS: 503 15:54:39 -529.639061 9.3346 BFGS: 504 15:54:39 -530.148243 8.6253 BFGS: 505 15:54:40 -530.726848 7.7316 BFGS: 506 15:54:41 -531.240826 7.2797 BFGS: 507 15:54:41 -531.631618 6.9981 BFGS: 508 15:54:42 -531.979566 6.7342 BFGS: 509 15:54:43 -532.304331 6.4692 BFGS: 510 15:54:43 -532.611174 6.1774 BFGS: 511 15:54:44 -532.902032 5.8689 BFGS: 512 15:54:44 -533.177562 5.5420 BFGS: 513 15:54:45 -533.437637 5.1978 BFGS: 514 15:54:46 -533.681798 4.8361 BFGS: 515 15:54:47 -533.910845 4.4583 BFGS: 516 15:54:47 -534.122969 4.1016 BFGS: 517 15:54:48 -534.316721 3.6929 BFGS: 518 15:54:48 -534.491155 3.2596 BFGS: 519 15:54:49 -534.645129 2.8093 BFGS: 520 15:54:50 -534.777488 2.3388 BFGS: 521 15:54:51 -534.886886 1.8492 BFGS: 522 15:54:52 -534.971866 1.3393 BFGS: 523 15:54:52 -535.030253 0.7915 BFGS: 524 15:54:53 -535.061018 0.3302 BFGS: 525 15:54:53 -535.066565 0.0469 BFGS: 526 15:54:54 -535.066669 0.0365 BFGS: 527 15:54:55 -535.066782 0.0087 BFGS: 528 15:54:55 -535.066788 0.0073 BFGS: 529 15:54:56 -535.066790 0.0023 BFGS: 530 15:54:56 -535.066790 0.0015 BFGS: 531 15:54:57 -535.066790 0.0006 BFGS: 532 15:54:58 -535.066790 0.0002 BFGS: 533 15:54:58 -535.066790 0.0000 BFGS: 534 15:54:59 -535.066790 0.0000 BFGS: 535 15:54:59 -535.066790 0.0000 BFGS: 536 15:54:59 -535.066790 0.0000 BFGS: 537 15:55:00 -535.066790 0.0000 BFGS: 538 15:55:00 -535.066790 0.0000 Minimization converged after 538 steps. Maximum force component: 3.226133217172536e-09 eV/Angstrom Maximum stress component: 8.328167948203974e-11 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 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [2.49986075e-01 0.00000000e+00 5.30383510e-35] [7.50013925e-01 0.00000000e+00 0.00000000e+00] [2.50013925e-01 5.00000000e-01 5.00000000e-01] [7.49986075e-01 5.00000000e-01 5.00000000e-01] [2.50013925e-01 9.05259681e-35 5.00000000e-01] [7.49986075e-01 3.09043126e-33 5.00000000e-01] [2.49986075e-01 5.00000000e-01 8.09387581e-35] [7.50013925e-01 5.00000000e-01 2.22364950e-35] [0.00000000e+00 2.50000000e-01 0.00000000e+00] [0.00000000e+00 7.50000000e-01 0.00000000e+00] [5.00000000e-01 2.50000000e-01 5.00000000e-01] [5.00000000e-01 7.50000000e-01 5.00000000e-01] [7.50000000e-01 1.29401023e-01 2.50000000e-01] [2.50000000e-01 8.70598977e-01 2.50000000e-01] [2.50000000e-01 1.29401023e-01 7.50000000e-01] [7.50000000e-01 8.70598977e-01 7.50000000e-01] [7.50000000e-01 3.70598977e-01 2.50000000e-01] [2.50000000e-01 6.29401023e-01 2.50000000e-01] [2.50000000e-01 3.70598977e-01 7.50000000e-01] [7.50000000e-01 6.29401023e-01 7.50000000e-01]] cellpar = Cell([2.477895442872714, 9.874177445381799, 4.283652224556592]) forces = [[ 0.00000000e+00 1.55787051e-29 0.00000000e+00] [-3.12754375e-29 0.00000000e+00 0.00000000e+00] [-2.34565781e-29 1.55787051e-29 -2.70336462e-29] [ 2.05245058e-29 0.00000000e+00 2.02752346e-29] [ 8.55274488e-10 0.00000000e+00 0.00000000e+00] [-8.55274488e-10 0.00000000e+00 2.70336462e-29] [-8.55274488e-10 7.78935256e-30 6.75841154e-30] [ 8.55274488e-10 7.78935256e-30 -3.37920577e-29] [ 1.48050186e-10 1.55787051e-29 2.70336462e-29] [-1.48050186e-10 3.11574102e-29 -2.70336462e-29] [-1.48050186e-10 -1.55787051e-29 -2.70336462e-29] [ 1.48050186e-10 -2.62890649e-29 2.95680505e-29] [ 0.00000000e+00 1.21782207e-09 0.00000000e+00] [ 0.00000000e+00 -1.21782207e-09 0.00000000e+00] [ 0.00000000e+00 -1.21782207e-09 0.00000000e+00] [ 0.00000000e+00 1.21782207e-09 0.00000000e+00] [-5.36409749e-10 3.22613322e-09 1.05469254e-09] [ 5.36409749e-10 -3.22613322e-09 1.05469254e-09] [ 5.36409749e-10 3.22613322e-09 -1.05469254e-09] [-5.36409749e-10 -3.22613322e-09 -1.05469254e-09] [ 5.36409749e-10 -3.22613322e-09 -1.05469254e-09] [-5.36409749e-10 3.22613322e-09 -1.05469254e-09] [-5.36409749e-10 -3.22613322e-09 1.05469254e-09] [ 5.36409749e-10 3.22613322e-09 1.05469254e-09]] stress = [ 4.55012137e-11 8.32816795e-11 -7.81170173e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -22.29444958930894 =============================================== 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_48_eghi_m, while relaxed is A2B_oC24_66_ceg_k. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.